#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/68/7006834.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_7006834
loop_
_publ_author_name
'Bailey, Philip J.'
'Dick, Caroline M.'
'Fabre, Sylvie'
'Parsons, Simon'
'Yellowlees, Lesley J.'
_publ_section_title
;
 Complexation of dimethylmagnesium with alpha-diimines; structural and
 EPR characterisation of single electron and alkyl transfer products.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1602
_journal_page_last               1610
_journal_paper_doi               10.1039/b514591k
_journal_year                    2006
_chemical_formula_moiety         '[Mg2Me2L2]1.25C6H14'
_chemical_formula_sum            'C81.5 H103.5 Mg2 N4'
_chemical_formula_weight         1187.80
_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                93.43(4)
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                100.09(4)
_cell_formula_units_Z            2
_cell_length_a                   14.513(7)
_cell_length_b                   14.781(9)
_cell_length_c                   18.381(9)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     3688(4)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       Omega-theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9159
_diffrn_reflns_theta_full        55.08
_diffrn_reflns_theta_max         55.08
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00050(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                4743
_reflns_number_total             9159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514591k.txt
_cod_data_source_block           mget99
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+0.0000P] 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^)+(0.1752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3688(3)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C81.50 H103.50 Mg2 N4'
_cod_database_code               7006834
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 1.07286(12) 0.49111(13) 0.46971(10) 0.0492(5) Uani 1 d DU . .
C1M C 0.9128(4) 0.4189(4) 0.4259(3) 0.0562(16) Uani 1 d DU . .
H1M1 H 0.8550 0.4454 0.4035 0.084 Uiso 1 d R . .
H1M2 H 0.8929 0.3620 0.4470 0.084 Uiso 1 d R . .
H1M3 H 0.9426 0.4046 0.3861 0.084 Uiso 1 d R . .
C1 C 1.2069(4) 0.4141(4) 0.4195(3) 0.0462(13) Uani 1 d DU . .
C2 C 1.1878(4) 0.4872(4) 0.3740(3) 0.0452(13) Uani 1 d DU . .
C3 C 1.2384(4) 0.4814(4) 0.3149(3) 0.0490(14) Uani 1 d DU . .
C4 C 1.2459(4) 0.5321(4) 0.2551(3) 0.0551(15) Uani 1 d DU . .
H4 H 1.2161 0.5844 0.2459 0.066 Uiso 1 calc R . .
C5 C 1.2998(4) 0.5026(5) 0.2080(3) 0.0640(17) Uani 1 d DU . .
H5 H 1.3054 0.5359 0.1664 0.077 Uiso 1 calc R . .
C6 C 1.3438(4) 0.4283(5) 0.2206(3) 0.0629(16) Uani 1 d DU . .
H6 H 1.3784 0.4109 0.1871 0.076 Uiso 1 calc R . .
C7 C 1.3391(4) 0.3755(4) 0.2831(3) 0.0558(14) Uani 1 d DU . .
C8 C 1.3802(4) 0.2979(5) 0.3041(4) 0.0675(17) Uani 1 d DU . .
H8 H 1.4167 0.2743 0.2747 0.081 Uiso 1 calc R . .
C9 C 1.3684(4) 0.2553(4) 0.3664(4) 0.0653(17) Uani 1 d DU . .
H9 H 1.3984 0.2040 0.3803 0.078 Uiso 1 calc R . .
C10 C 1.3121(4) 0.2874(4) 0.4098(3) 0.0578(15) Uani 1 d DU . .
H10 H 1.3037 0.2572 0.4523 0.069 Uiso 1 calc R . .
C11 C 1.2701(3) 0.3610(4) 0.3909(3) 0.0438(13) Uani 1 d DU . .
C12 C 1.2835(4) 0.4063(4) 0.3275(3) 0.0499(14) Uani 1 d DU . .
N1A N 1.1701(3) 0.4026(3) 0.4783(2) 0.0466(11) Uani 1 d DU . .
C1A C 1.2059(4) 0.3406(4) 0.5326(3) 0.0513(13) Uani 1 d DU . .
C2A C 1.1515(4) 0.2539(4) 0.5285(3) 0.0578(15) Uani 1 d DU . .
C3A C 1.1903(5) 0.1946(5) 0.5813(4) 0.0772(19) Uani 1 d DU . .
H3A H 1.1540 0.1339 0.5794 0.093 Uiso 1 calc R . .
C4A C 1.2811(5) 0.2246(5) 0.6361(4) 0.0796(19) Uani 1 d DU . .
H4A H 1.3079 0.1840 0.6708 0.095 Uiso 1 calc R . .
C5A C 1.3316(5) 0.3116(5) 0.6401(3) 0.0678(16) Uani 1 d DU . .
H5A H 1.3932 0.3310 0.6789 0.081 Uiso 1 calc R . .
C6A C 1.2974(4) 0.3750(4) 0.5897(3) 0.0549(14) Uani 1 d DU . .
C7A C 1.0520(5) 0.2185(5) 0.4689(4) 0.0764(19) Uani 1 d DU . .
H7A H 1.0337 0.2716 0.4404 0.092 Uiso 1 calc R . .
C8A C 0.9709(5) 0.1851(6) 0.5043(4) 0.100(3) Uani 1 d DU . .
H8A1 H 0.9077 0.1671 0.4639 0.151 Uiso 1 calc R . .
H8A2 H 0.9677 0.2350 0.5405 0.151 Uiso 1 calc R . .
H8A3 H 0.9855 0.1317 0.5315 0.151 Uiso 1 calc R . .
C9A C 1.0557(6) 0.1427(6) 0.4106(4) 0.110(3) Uani 1 d DU . .
H9A1 H 0.9913 0.1243 0.3715 0.166 Uiso 1 calc R . .
H9A2 H 1.0725 0.0891 0.4365 0.166 Uiso 1 calc R . .
H9A3 H 1.1055 0.1658 0.3863 0.166 Uiso 1 calc R . .
C10A C 1.3521(4) 0.4730(4) 0.5986(4) 0.0694(17) Uani 1 d DU . .
H10A H 1.3087 0.5077 0.5631 0.083 Uiso 1 calc R . .
C11A C 1.3772(5) 0.5208(5) 0.6787(4) 0.092(3) Uani 1 d DU . .
H11A H 1.4093 0.5855 0.6808 0.138 Uiso 1 calc R . .
H11B H 1.4217 0.4894 0.7145 0.138 Uiso 1 calc R . .
H11C H 1.3168 0.5187 0.6928 0.138 Uiso 1 calc R . .
C12A C 1.4462(5) 0.4783(5) 0.5762(4) 0.096(3) Uani 1 d DU . .
H12A H 1.4786 0.5433 0.5802 0.144 Uiso 1 calc R . .
H12B H 1.4298 0.4497 0.5233 0.144 Uiso 1 calc R . .
H12C H 1.4906 0.4454 0.6106 0.144 Uiso 1 calc R . .
N1B N 1.1338(3) 0.5456(3) 0.3894(2) 0.0462(11) Uani 1 d DU . .
C1B C 1.1358(4) 0.6327(4) 0.3581(3) 0.0506(13) Uani 1 d DU . .
C2B C 1.0496(4) 0.6509(4) 0.3074(3) 0.0543(14) Uani 1 d DU . .
C3B C 1.0536(5) 0.7359(4) 0.2793(3) 0.0656(16) Uani 1 d DU . .
H3B H 0.9971 0.7481 0.2427 0.079 Uiso 1 calc R . .
C4B C 1.1383(5) 0.8029(5) 0.3037(4) 0.0729(18) Uani 1 d DU . .
H4B H 1.1393 0.8618 0.2855 0.088 Uiso 1 calc R . .
C5B C 1.2217(5) 0.7845(4) 0.3544(3) 0.0648(16) Uani 1 d DU . .
H5B H 1.2806 0.8302 0.3684 0.078 Uiso 1 calc R . .
C6B C 1.2227(4) 0.7021(4) 0.3856(3) 0.0543(14) Uani 1 d DU . .
C7B C 0.9574(4) 0.5763(5) 0.2785(4) 0.0689(17) Uani 1 d DU . .
H7B H 0.9574 0.5367 0.3208 0.083 Uiso 1 calc R . .
C8B C 0.8629(5) 0.6129(6) 0.2613(5) 0.109(3) Uani 1 d DU . .
H8B1 H 0.8065 0.5610 0.2435 0.163 Uiso 1 calc R . .
H8B2 H 0.8609 0.6543 0.2214 0.163 Uiso 1 calc R . .
H8B3 H 0.8605 0.6470 0.3079 0.163 Uiso 1 calc R . .
C9B C 0.9580(6) 0.5144(6) 0.2113(5) 0.120(3) Uani 1 d DU . .
H9B1 H 0.8980 0.4662 0.1951 0.180 Uiso 1 calc R . .
H9B2 H 1.0156 0.4854 0.2257 0.180 Uiso 1 calc R . .
H9B3 H 0.9610 0.5509 0.1690 0.180 Uiso 1 calc R . .
C10B C 1.3145(4) 0.6877(4) 0.4455(3) 0.0619(16) Uani 1 d DU . .
H10B H 1.3054 0.6205 0.4524 0.074 Uiso 1 calc R . .
C11B C 1.3254(5) 0.7425(5) 0.5230(4) 0.088(2) Uani 1 d DU . .
H11D H 1.3837 0.7317 0.5620 0.133 Uiso 1 calc R . .
H11E H 1.2668 0.7217 0.5386 0.133 Uiso 1 calc R . .
H11F H 1.3327 0.8087 0.5175 0.133 Uiso 1 calc R . .
C12B C 1.4078(5) 0.7141(5) 0.4249(4) 0.084(2) Uani 1 d DU . .
H12D H 1.4633 0.7024 0.4661 0.126 Uiso 1 calc R . .
H12E H 1.4186 0.7799 0.4181 0.126 Uiso 1 calc R . .
H12F H 1.4023 0.6772 0.3772 0.126 Uiso 1 calc R . .
Mg2 Mg 0.59775(12) 0.03301(13) 0.01273(10) 0.0483(5) Uani 1 d DU . .
C2M C 0.5250(4) -0.1132(4) 0.0010(3) 0.0594(16) Uani 1 d DU . .
H2M1 H 0.5537 -0.1257 -0.0397 0.089 Uiso 1 d R . .
H2M2 H 0.4637 -0.1583 -0.0073 0.089 Uiso 1 d R . .
H2M3 H 0.5714 -0.1181 0.0507 0.089 Uiso 1 d R . .
C1' C 0.7892(3) 0.1284(4) 0.0794(3) 0.0449(13) Uani 1 d DU . .
C2' C 0.7734(4) 0.1239(4) -0.0017(3) 0.0466(14) Uani 1 d DU . .
C3' C 0.8616(4) 0.1781(4) -0.0137(3) 0.0526(15) Uani 1 d DU . .
C4' C 0.8909(4) 0.2038(4) -0.0760(3) 0.0667(18) Uani 1 d DU . .
H4' H 0.8497 0.1814 -0.1266 0.080 Uiso 1 calc R . .
C5' C 0.9820(5) 0.2631(5) -0.0635(4) 0.078(2) Uani 1 d DU . .
H5' H 1.0027 0.2781 -0.1065 0.094 Uiso 1 calc R . .
C6' C 1.0424(5) 0.3005(5) 0.0081(4) 0.076(2) Uani 1 d DU . .
H6' H 1.1018 0.3432 0.0137 0.091 Uiso 1 calc R . .
C7' C 1.0158(4) 0.2751(4) 0.0741(3) 0.0634(17) Uani 1 d DU . .
C8' C 1.0708(4) 0.3063(5) 0.1514(4) 0.0702(19) Uani 1 d DU . .
H8' H 1.1323 0.3483 0.1638 0.084 Uiso 1 calc R . .
C9' C 1.0341(4) 0.2749(4) 0.2086(3) 0.0640(17) Uani 1 d DU . .
H9' H 1.0733 0.2935 0.2603 0.077 Uiso 1 calc R . .
C10' C 0.9421(4) 0.2172(4) 0.1942(3) 0.0561(16) Uani 1 d DU . .
H10' H 0.9179 0.2004 0.2352 0.067 Uiso 1 calc R . .
C11' C 0.8869(4) 0.1849(4) 0.1196(3) 0.0472(13) Uani 1 d DU . .
C12' C 0.9250(4) 0.2170(4) 0.0596(3) 0.0494(14) Uani 1 d DU . .
N1C N 0.7203(3) 0.0809(3) 0.1051(2) 0.0427(11) Uani 1 d DU . .
C1C C 0.7430(4) 0.0688(4) 0.1854(3) 0.0486(13) Uani 1 d DU . .
C2C C 0.7997(4) 0.0039(4) 0.2137(3) 0.0581(15) Uani 1 d DU . .
C3C C 0.8124(5) -0.0130(5) 0.2897(3) 0.0720(18) Uani 1 d DU . .
H3C H 0.8490 -0.0581 0.3099 0.086 Uiso 1 calc R . .
C4C C 0.7729(5) 0.0345(5) 0.3356(3) 0.0690(18) Uani 1 d DU . .
H4C H 0.7826 0.0226 0.3873 0.083 Uiso 1 calc R . .
C5C C 0.7195(4) 0.0991(5) 0.3070(3) 0.0636(16) Uani 1 d DU . .
H5C H 0.6931 0.1316 0.3397 0.076 Uiso 1 calc R . .
C6C C 0.7022(4) 0.1194(4) 0.2312(3) 0.0562(14) Uani 1 d DU . .
C7C C 0.8448(5) -0.0525(5) 0.1666(4) 0.0746(18) Uani 1 d DU . .
H7C H 0.8326 -0.0288 0.1155 0.090 Uiso 1 calc R . .
C8C C 0.7945(6) -0.1547(5) 0.1522(4) 0.097(2) Uani 1 d DU . .
H8C1 H 0.8232 -0.1886 0.1198 0.146 Uiso 1 calc R . .
H8C2 H 0.7240 -0.1607 0.1263 0.146 Uiso 1 calc R . .
H8C3 H 0.8040 -0.1804 0.2012 0.146 Uiso 1 calc R . .
C9C C 0.9546(5) -0.0410(5) 0.2008(5) 0.098(2) Uani 1 d DU . .
H9C1 H 0.9801 -0.0768 0.1671 0.147 Uiso 1 calc R . .
H9C2 H 0.9696 -0.0634 0.2512 0.147 Uiso 1 calc R . .
H9C3 H 0.9855 0.0245 0.2062 0.147 Uiso 1 calc R . .
C10C C 0.6460(4) 0.1930(4) 0.2013(3) 0.0655(16) Uani 1 d DU . .
H10C H 0.6279 0.1841 0.1442 0.079 Uiso 1 calc R . .
C11C C 0.5518(5) 0.1863(6) 0.2219(4) 0.097(2) Uani 1 d DU . .
H11G H 0.5177 0.2346 0.2000 0.146 Uiso 1 calc R . .
H11H H 0.5671 0.1945 0.2777 0.146 Uiso 1 calc R . .
H11I H 0.5096 0.1253 0.2013 0.146 Uiso 1 calc R . .
C12C C 0.7120(6) 0.2875(5) 0.2287(5) 0.104(3) Uani 1 d DU . .
H12G H 0.6760 0.3351 0.2077 0.156 Uiso 1 calc R . .
H12H H 0.7701 0.2910 0.2112 0.156 Uiso 1 calc R . .
H12I H 0.7327 0.2977 0.2848 0.156 Uiso 1 calc R . .
N1D N 0.6920(3) 0.0720(3) -0.0489(2) 0.0503(12) Uani 1 d DU . .
C1D C 0.6869(4) 0.0442(4) -0.1281(3) 0.0505(14) Uani 1 d DU . .
C2D C 0.7348(4) -0.0255(4) -0.1412(3) 0.0647(16) Uani 1 d DU . .
C3D C 0.7272(5) -0.0526(5) -0.2175(3) 0.0773(19) Uani 1 d DU . .
H3D H 0.7573 -0.1014 -0.2291 0.093 Uiso 1 calc R . .
C4D C 0.6763(6) -0.0090(5) -0.2756(4) 0.088(2) Uani 1 d DU . .
H4D H 0.6745 -0.0265 -0.3267 0.106 Uiso 1 calc R . .
C5D C 0.6282(5) 0.0587(5) -0.2622(3) 0.0795(19) Uani 1 d DU . .
H5D H 0.5916 0.0858 -0.3038 0.095 Uiso 1 calc R . .
C6D C 0.6329(4) 0.0886(4) -0.1865(3) 0.0619(15) Uani 1 d DU . .
C7D C 0.7870(5) -0.0790(5) -0.0794(4) 0.0800(19) Uani 1 d DU . .
H7D H 0.7819 -0.0522 -0.0298 0.096 Uiso 1 calc R . .
C8D C 0.7401(5) -0.1807(5) -0.0905(5) 0.093(2) Uani 1 d DU . .
H8D1 H 0.7764 -0.2112 -0.0488 0.140 Uiso 1 calc R . .
H8D2 H 0.7417 -0.2091 -0.1396 0.140 Uiso 1 calc R . .
H8D3 H 0.6717 -0.1875 -0.0905 0.140 Uiso 1 calc R . .
C9D C 0.8966(5) -0.0665(6) -0.0709(6) 0.115(3) Uani 1 d DU . .
H9D1 H 0.9278 -0.1013 -0.0301 0.173 Uiso 1 calc R . .
H9D2 H 0.9274 -0.0007 -0.0578 0.173 Uiso 1 calc R . .
H9D3 H 0.9048 -0.0895 -0.1192 0.173 Uiso 1 calc R . .
C10D C 0.5796(5) 0.1647(4) -0.1723(3) 0.0719(17) Uani 1 d DU . .
H10D H 0.5926 0.1753 -0.1157 0.086 Uiso 1 calc R . .
C11D C 0.4689(5) 0.1344(7) -0.2076(5) 0.125(3) Uani 1 d DU . .
H11J H 0.4369 0.1840 -0.1957 0.187 Uiso 1 calc R . .
H11K H 0.4457 0.0785 -0.1867 0.187 Uiso 1 calc R . .
H11L H 0.4528 0.1213 -0.2633 0.187 Uiso 1 calc R . .
C12D C 0.6213(8) 0.2549(5) -0.1962(6) 0.135(4) Uani 1 d DU . .
H12J H 0.5862 0.3025 -0.1855 0.203 Uiso 1 calc R . .
H12K H 0.6134 0.2467 -0.2511 0.203 Uiso 1 calc R . .
H12L H 0.6913 0.2739 -0.1674 0.203 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'
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
N1A Mg1 N1B 84.54(17) . . ?
N1A Mg1 C1M 117.2(2) . 2_766 ?
N1B Mg1 C1M 118.8(2) . 2_766 ?
N1A Mg1 C1M 113.9(2) . . ?
N1B Mg1 C1M 116.4(2) . . ?
C1M Mg1 C1M 105.52(18) 2_766 . ?
N1A Mg1 Mg1 135.38(16) . 2_766 ?
N1B Mg1 Mg1 139.89(18) . 2_766 ?
C1M Mg1 Mg1 53.74(14) 2_766 2_766 ?
C1M Mg1 Mg1 51.79(14) . 2_766 ?
N1A Mg1 C2 57.58(16) . . ?
N1B Mg1 C2 27.59(16) . . ?
C1M Mg1 C2 133.32(18) 2_766 . ?
C1M Mg1 C2 118.92(18) . . ?
Mg1 Mg1 C2 164.60(16) 2_766 . ?
N1A Mg1 C1 27.88(15) . . ?
N1B Mg1 C1 57.27(16) . . ?
C1M Mg1 C1 132.58(19) 2_766 . ?
C1M Mg1 C1 118.06(19) . . ?
Mg1 Mg1 C1 160.97(16) 2_766 . ?
C2 Mg1 C1 29.86(14) . . ?
Mg1 C1M Mg1 74.48(18) 2_766 . ?
N1A C1 C2 120.4(4) . . ?
N1A C1 C11 130.4(5) . . ?
C2 C1 C11 109.3(4) . . ?
N1A C1 Mg1 45.9(2) . . ?
C2 C1 Mg1 74.9(3) . . ?
C11 C1 Mg1 172.7(4) . . ?
N1B C2 C1 120.5(4) . . ?
N1B C2 C3 132.2(5) . . ?
C1 C2 C3 107.3(4) . . ?
N1B C2 Mg1 45.9(2) . . ?
C1 C2 Mg1 75.2(2) . . ?
C3 C2 Mg1 173.1(4) . . ?
C12 C3 C4 120.1(5) . . ?
C12 C3 C2 105.9(4) . . ?
C4 C3 C2 134.0(5) . . ?
C3 C4 C5 117.3(6) . . ?
C6 C5 C4 122.3(6) . . ?
C5 C6 C7 121.7(5) . . ?
C8 C7 C12 117.0(5) . . ?
C8 C7 C6 129.0(5) . . ?
C12 C7 C6 113.9(6) . . ?
C9 C8 C7 121.4(5) . . ?
C8 C9 C10 120.4(6) . . ?
C11 C10 C9 120.1(6) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 C1 136.9(5) . . ?
C12 C11 C1 103.5(5) . . ?
C3 C12 C7 124.6(5) . . ?
C3 C12 C11 114.0(4) . . ?
C7 C12 C11 121.4(5) . . ?
C1 N1A C1A 119.3(4) . . ?
C1 N1A Mg1 106.2(3) . . ?
C1A N1A Mg1 134.5(3) . . ?
C2A C1A C6A 123.0(5) . . ?
C2A C1A N1A 120.2(5) . . ?
C6A C1A N1A 116.8(5) . . ?
C1A C2A C3A 118.5(6) . . ?
C1A C2A C7A 122.8(5) . . ?
C3A C2A C7A 118.7(5) . . ?
C4A C3A C2A 120.1(6) . . ?
C5A C4A C3A 120.0(6) . . ?
C4A C5A C6A 123.1(6) . . ?
C5A C6A C1A 115.2(5) . . ?
C5A C6A C10A 121.9(5) . . ?
C1A C6A C10A 122.8(5) . . ?
C2A C7A C9A 111.9(6) . . ?
C2A C7A C8A 112.7(5) . . ?
C9A C7A C8A 110.1(6) . . ?
C6A C10A C11A 112.6(5) . . ?
C6A C10A C12A 111.5(5) . . ?
C11A C10A C12A 109.3(5) . . ?
C2 N1B C1B 120.4(4) . . ?
C2 N1B Mg1 106.5(3) . . ?
C1B N1B Mg1 132.6(3) . . ?
C2B C1B C6B 121.1(5) . . ?
C2B C1B N1B 119.8(5) . . ?
C6B C1B N1B 118.7(5) . . ?
C3B C2B C1B 118.4(5) . . ?
C3B C2B C7B 120.7(6) . . ?
C1B C2B C7B 120.7(5) . . ?
C4B C3B C2B 120.9(6) . . ?
C5B C4B C3B 119.9(6) . . ?
C6B C5B C4B 122.3(6) . . ?
C5B C6B C1B 117.0(6) . . ?
C5B C6B C10B 120.3(5) . . ?
C1B C6B C10B 122.7(5) . . ?
C9B C7B C2B 112.0(5) . . ?
C9B C7B C8B 110.8(6) . . ?
C2B C7B C8B 113.9(6) . . ?
C12B C10B C6B 114.4(5) . . ?
C12B C10B C11B 109.3(5) . . ?
C6B C10B C11B 109.6(5) . . ?
N1D Mg2 N1C 83.62(16) . . ?
N1D Mg2 C2M 119.5(2) . . ?
N1C Mg2 C2M 117.8(2) . . ?
N1D Mg2 C2M 115.1(2) . 2_655 ?
N1C Mg2 C2M 115.5(2) . 2_655 ?
C2M Mg2 C2M 104.9(2) . 2_655 ?
N1D Mg2 Mg2 138.72(16) . 2_655 ?
N1C Mg2 Mg2 137.38(14) . 2_655 ?
C2M Mg2 Mg2 53.62(16) . 2_655 ?
C2M Mg2 Mg2 51.29(15) 2_655 2_655 ?
N1D Mg2 C2' 27.06(15) . . ?
N1C Mg2 C2' 57.37(15) . . ?
C2M Mg2 C2' 134.58(19) . . ?
C2M Mg2 C2' 117.64(19) 2_655 . ?
Mg2 Mg2 C2' 162.43(16) 2_655 . ?
N1D Mg2 C1' 56.96(15) . . ?
N1C Mg2 C1' 27.42(13) . . ?
C2M Mg2 C1' 133.7(2) . . ?
C2M Mg2 C1' 118.02(19) 2_655 . ?
Mg2 Mg2 C1' 161.72(13) 2_655 . ?
C2' Mg2 C1' 30.16(14) . . ?
Mg2 C2M Mg2 75.1(2) . 2_655 ?
N1C C1' C2' 119.0(4) . . ?
N1C C1' C11' 131.9(4) . . ?
C2' C1' C11' 109.0(4) . . ?
N1C C1' Mg2 45.0(2) . . ?
C2' C1' Mg2 74.7(3) . . ?
C11' C1' Mg2 174.2(3) . . ?
N1D C2' C1' 119.3(4) . . ?
N1D C2' C3' 132.9(4) . . ?
C1' C2' C3' 107.7(4) . . ?
N1D C2' Mg2 44.9(2) . . ?
C1' C2' Mg2 75.2(2) . . ?
C3' C2' Mg2 174.6(4) . . ?
C4' C3' C12' 117.0(5) . . ?
C4' C3' C2' 136.3(5) . . ?
C12' C3' C2' 106.4(4) . . ?
C3' C4' C5' 119.2(5) . . ?
C6' C5' C4' 122.9(5) . . ?
C5' C6' C7' 119.9(5) . . ?
C12' C7' C8' 117.8(5) . . ?
C12' C7' C6' 115.6(5) . . ?
C8' C7' C6' 126.6(5) . . ?
C9' C8' C7' 119.1(5) . . ?
C8' C9' C10' 123.2(5) . . ?
C11' C10' C9' 119.1(5) . . ?
C10' C11' C12' 117.9(5) . . ?
C10' C11' C1' 137.1(4) . . ?
C12' C11' C1' 104.8(4) . . ?
C7' C12' C3' 125.3(5) . . ?
C7' C12' C11' 122.8(5) . . ?
C3' C12' C11' 111.9(4) . . ?
C1' N1C C1C 119.6(4) . . ?
C1' N1C Mg2 107.6(3) . . ?
C1C N1C Mg2 132.7(3) . . ?
C2C C1C C6C 122.5(5) . . ?
C2C C1C N1C 119.0(4) . . ?
C6C C1C N1C 118.4(5) . . ?
C3C C2C C1C 117.8(5) . . ?
C3C C2C C7C 117.7(6) . . ?
C1C C2C C7C 124.4(5) . . ?
C4C C3C C2C 121.1(6) . . ?
C5C C4C C3C 119.9(6) . . ?
C4C C5C C6C 122.6(5) . . ?
C5C C6C C1C 116.1(6) . . ?
C5C C6C C10C 121.8(5) . . ?
C1C C6C C10C 122.1(5) . . ?
C9C C7C C2C 112.9(6) . . ?
C9C C7C C8C 111.0(6) . . ?
C2C C7C C8C 111.5(5) . . ?
C6C C10C C11C 113.0(5) . . ?
C6C C10C C12C 109.6(6) . . ?
C11C C10C C12C 111.6(5) . . ?
C2' N1D C1D 119.9(4) . . ?
C2' N1D Mg2 108.1(3) . . ?
C1D N1D Mg2 131.7(3) . . ?
C2D C1D C6D 123.6(5) . . ?
C2D C1D N1D 117.9(5) . . ?
C6D C1D N1D 118.5(5) . . ?
C1D C2D C3D 117.2(6) . . ?
C1D C2D C7D 124.2(5) . . ?
C3D C2D C7D 118.4(6) . . ?
C4D C3D C2D 120.3(6) . . ?
C5D C4D C3D 122.0(6) . . ?
C4D C5D C6D 120.1(6) . . ?
C1D C6D C5D 116.8(6) . . ?
C1D C6D C10D 123.6(5) . . ?
C5D C6D C10D 119.6(6) . . ?
C8D C7D C2D 113.2(6) . . ?
C8D C7D C9D 110.5(6) . . ?
C2D C7D C9D 111.9(6) . . ?
C12D C10D C11D 113.4(7) . . ?
C12D C10D C6D 111.5(6) . . ?
C11D C10D C6D 111.6(6) . . ?
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 N1A 2.066(5) . ?
Mg1 N1B 2.065(4) . ?
Mg1 C1M 2.205(6) 2_766 ?
Mg1 C1M 2.263(5) . ?
Mg1 Mg1 2.704(3) 2_766 ?
Mg1 C2 2.758(4) . ?
Mg1 C1 2.762(5) . ?
C1M Mg1 2.205(6) 2_766 ?
C1 N1A 1.345(6) . ?
C1 C2 1.422(7) . ?
C1 C11 1.489(7) . ?
C2 N1B 1.333(6) . ?
C2 C3 1.484(6) . ?
C3 C12 1.383(7) . ?
C3 C4 1.386(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.363(8) . ?
C6 C7 1.438(8) . ?
C7 C8 1.406(8) . ?
C7 C12 1.413(6) . ?
C8 C9 1.379(8) . ?
C9 C10 1.414(7) . ?
C10 C11 1.354(7) . ?
C11 C12 1.422(7) . ?
N1A C1A 1.442(7) . ?
C1A C2A 1.368(7) . ?
C1A C6A 1.418(7) . ?
C2A C3A 1.408(8) . ?
C2A C7A 1.519(8) . ?
C3A C4A 1.385(8) . ?
C4A C5A 1.350(8) . ?
C5A C6A 1.408(8) . ?
C6A C10A 1.500(8) . ?
C7A C9A 1.522(9) . ?
C7A C8A 1.528(8) . ?
C10A C11A 1.508(8) . ?
C10A C12A 1.528(8) . ?
N1B C1B 1.440(6) . ?
C1B C2B 1.406(7) . ?
C1B C6B 1.419(7) . ?
C2B C3B 1.384(7) . ?
C2B C7B 1.513(8) . ?
C3B C4B 1.376(8) . ?
C4B C5B 1.378(8) . ?
C5B C6B 1.376(8) . ?
C6B C10B 1.519(8) . ?
C7B C9B 1.497(9) . ?
C7B C8B 1.516(9) . ?
C10B C12B 1.503(7) . ?
C10B C11B 1.547(8) . ?
Mg2 N1D 2.048(4) . ?
Mg2 N1C 2.050(4) . ?
Mg2 C2M 2.200(6) . ?
Mg2 C2M 2.270(6) 2_655 ?
Mg2 Mg2 2.724(3) 2_655 ?
Mg2 C2' 2.759(5) . ?
Mg2 C1' 2.765(5) . ?
C2M Mg2 2.270(6) 2_655 ?
C1' N1C 1.336(5) . ?
C1' C2' 1.437(7) . ?
C1' C11' 1.468(7) . ?
C2' N1D 1.320(6) . ?
C2' C3' 1.467(6) . ?
C3' C4' 1.385(7) . ?
C3' C12' 1.411(7) . ?
C4' C5' 1.401(7) . ?
C5' C6' 1.369(8) . ?
C6' C7' 1.428(8) . ?
C7' C12' 1.385(7) . ?
C7' C8' 1.415(8) . ?
C8' C9' 1.379(7) . ?
C9' C10' 1.396(7) . ?
C10' C11' 1.377(7) . ?
C11' C12' 1.439(6) . ?
N1C C1C 1.444(6) . ?
C1C C2C 1.399(7) . ?
C1C C6C 1.409(7) . ?
C2C C3C 1.399(8) . ?
C2C C7C 1.520(7) . ?
C3C C4C 1.374(8) . ?
C4C C5C 1.368(8) . ?
C5C C6C 1.402(8) . ?
C6C C10C 1.507(8) . ?
C7C C9C 1.507(9) . ?
C7C C8C 1.529(9) . ?
C10C C11C 1.510(7) . ?
C10C C12C 1.513(8) . ?
N1D C1D 1.464(6) . ?
C1D C2D 1.386(8) . ?
C1D C6D 1.405(8) . ?
C2D C3D 1.404(7) . ?
C2D C7D 1.519(8) . ?
C3D C4D 1.375(9) . ?
C4D C5D 1.366(9) . ?
C5D C6D 1.412(7) . ?
C6D C10D 1.522(8) . ?
C7D C8D 1.513(9) . ?
C7D C9D 1.528(9) . ?
C10D C12D 1.509(8) . ?
C10D C11D 1.519(9) . ?
