#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:56:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180203 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109770.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_7109770
loop_
_publ_author_name
'Alberto Hernan-Gomez'
'Tyne D. Bradley'
'Alan R. Kennedy'
'Zoe Livingstone'
'Stuart D. Robertson'
'Eva Hevia'
_publ_section_title
;
 Developing catalytic applications of cooperative bimetallics: competitive
 hydroamination/trimerization reactions of isocyanates catalysed by sodium
 magnesiates
;
_journal_name_full               Chem.Commun.
_journal_page_first              8659
_journal_paper_doi               10.1039/c3cc45167d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C44 H46 Mg N3 Na O2'
_chemical_formula_weight         696.14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.029(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4286(3)
_cell_length_b                   39.1553(19)
_cell_length_c                   10.2035(3)
_cell_measurement_reflns_used    7930
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.4150
_cell_measurement_theta_min      2.8883
_cell_volume                     3738.6(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8131
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+2.4145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                6036
_reflns_number_total             8131
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3cc45167d.txt
_cod_data_source_block           srzl1108
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109770
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_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 0.75722(7) 0.109246(17) 0.09403(6) 0.02235(15) Uani 1 1 d . . .
Na1 Na 0.92702(9) 0.15848(2) 0.53336(8) 0.0356(2) Uani 1 1 d . . .
N1 N 0.80178(17) 0.10410(4) -0.09696(15) 0.0245(4) Uani 1 1 d . . .
C1 C 0.7120(2) 0.08234(5) -0.18054(17) 0.0234(4) Uani 1 1 d . . .
C2 C 0.5657(2) 0.08989(6) -0.20518(18) 0.0273(4) Uani 1 1 d . . .
H2A H 0.5306 0.1101 -0.1691 0.033 Uiso 1 1 calc R . .
C3 C 0.4712(2) 0.06859(6) -0.28066(19) 0.0351(5) Uani 1 1 d . . .
H3A H 0.3724 0.0742 -0.2947 0.042 Uiso 1 1 calc R . .
C4 C 0.5196(3) 0.03919(6) -0.3359(2) 0.0389(6) Uani 1 1 d . . .
H4A H 0.4551 0.0247 -0.3888 0.047 Uiso 1 1 calc R . .
C5 C 0.6633(3) 0.03124(6) -0.3126(2) 0.0367(5) Uani 1 1 d . . .
H5A H 0.6976 0.0112 -0.3507 0.044 Uiso 1 1 calc R . .
C6 C 0.7582(2) 0.05201(5) -0.23484(19) 0.0292(5) Uani 1 1 d . . .
H6A H 0.8560 0.0456 -0.2180 0.035 Uiso 1 1 calc R . .
C7 C 0.9300(2) 0.11452(5) -0.13586(18) 0.0248(4) Uani 1 1 d . . .
C8 C 0.9782(2) 0.10814(5) -0.25998(19) 0.0291(5) Uani 1 1 d . . .
H8A H 0.9195 0.0953 -0.3244 0.035 Uiso 1 1 calc R . .
C9 C 1.1089(2) 0.12021(6) -0.2894(2) 0.0365(5) Uani 1 1 d . . .
H9A H 1.1387 0.1149 -0.3727 0.044 Uiso 1 1 calc R . .
C10 C 1.1970(2) 0.13977(6) -0.2010(2) 0.0394(6) Uani 1 1 d . . .
H10A H 1.2859 0.1481 -0.2227 0.047 Uiso 1 1 calc R . .
C11 C 1.1515(2) 0.14689(6) -0.0794(2) 0.0374(5) Uani 1 1 d . . .
H11A H 1.2102 0.1604 -0.0170 0.045 Uiso 1 1 calc R . .
C12 C 1.0227(2) 0.13472(6) -0.0479(2) 0.0312(5) Uani 1 1 d . . .
H12A H 0.9951 0.1401 0.0362 0.037 Uiso 1 1 calc R . .
N2 N 0.91756(17) 0.08941(4) 0.22679(15) 0.0252(4) Uani 1 1 d . A .
C13 C 0.9068(2) 0.05354(5) 0.23937(19) 0.0259(4) Uani 1 1 d . . .
C14 C 0.9073(2) 0.03277(6) 0.1287(2) 0.0299(5) Uani 1 1 d . . .
H14A H 0.9220 0.0427 0.0465 0.036 Uiso 1 1 calc R . .
C15 C 0.8868(2) -0.00217(6) 0.1368(2) 0.0373(5) Uani 1 1 d . . .
H15A H 0.8878 -0.0159 0.0602 0.045 Uiso 1 1 calc R . .
C16 C 0.8648(2) -0.01713(6) 0.2550(3) 0.0401(6) Uani 1 1 d . . .
H16A H 0.8500 -0.0411 0.2601 0.048 Uiso 1 1 calc R . .
C17 C 0.8645(2) 0.00319(6) 0.3664(2) 0.0393(5) Uani 1 1 d . . .
H17A H 0.8502 -0.0070 0.4483 0.047 Uiso 1 1 calc R . .
C18 C 0.8849(2) 0.03797(6) 0.3592(2) 0.0332(5) Uani 1 1 d . . .
H18A H 0.8841 0.0516 0.4363 0.040 Uiso 1 1 calc R . .
C19 C 1.0322(2) 0.10531(5) 0.29644(17) 0.0249(4) Uani 1 1 d . . .
C20 C 1.1561(2) 0.08810(6) 0.35682(18) 0.0282(4) Uani 1 1 d . A .
H20A H 1.1571 0.0638 0.3586 0.034 Uiso 1 1 calc R . .
C21 C 1.2752(2) 0.10584(6) 0.41306(18) 0.0314(5) Uani 1 1 d . . .
H21A H 1.3568 0.0934 0.4510 0.038 Uiso 1 1 calc R A .
C22 C 1.2787(2) 0.14113(6) 0.4155(2) 0.0334(5) Uani 1 1 d . A .
H22A H 1.3614 0.1531 0.4535 0.040 Uiso 1 1 calc R . .
C23 C 1.1576(2) 0.15860(6) 0.3608(2) 0.0329(5) Uani 1 1 d . A .
H23 H 1.1574 0.1829 0.3623 0.039 Uiso 1 1 calc R . .
C24 C 1.0368(2) 0.14139(6) 0.30382(19) 0.0287(5) Uani 1 1 d . A .
H24 H 0.9550 0.1542 0.2689 0.034 Uiso 1 1 calc R . .
N3 N 0.68326(17) 0.15428(4) 0.16550(14) 0.0229(3) Uani 1 1 d . A .
C25 C 0.6659(2) 0.15654(5) 0.29893(17) 0.0219(4) Uani 1 1 d . . .
C26 C 0.6527(2) 0.18753(5) 0.36742(19) 0.0292(5) Uani 1 1 d . A .
H26A H 0.6530 0.2085 0.3209 0.035 Uiso 1 1 calc R . .
C27 C 0.6393(2) 0.18785(6) 0.5017(2) 0.0345(5) Uani 1 1 d . A .
H27A H 0.6226 0.2101 0.5456 0.041 Uiso 1 1 calc R . .
C28 C 0.6418(2) 0.15800(6) 0.57474(19) 0.0330(5) Uani 1 1 d . A .
H28A H 0.6145 0.1582 0.6664 0.040 Uiso 1 1 calc R . .
C29 C 0.6577(2) 0.12726(5) 0.50992(18) 0.0268(4) Uani 1 1 d . A .
H29A H 0.6457 0.1053 0.5575 0.032 Uiso 1 1 calc R . .
C30 C 0.6700(2) 0.12652(5) 0.37589(18) 0.0234(4) Uani 1 1 d . A .
H30A H 0.6811 0.1040 0.3322 0.028 Uiso 1 1 calc R . .
C31 C 0.6224(2) 0.17954(5) 0.07901(18) 0.0252(4) Uani 1 1 d . . .
C32 C 0.4919(2) 0.19584(6) 0.0917(2) 0.0357(5) Uani 1 1 d . A .
H32A H 0.4438 0.1910 0.1660 0.043 Uiso 1 1 calc R . .
C33 C 0.4322(3) 0.21892(7) -0.0026(3) 0.0491(6) Uani 1 1 d . . .
H33A H 0.3447 0.2299 0.0092 0.059 Uiso 1 1 calc R A .
C34 C 0.4975(3) 0.22623(6) -0.1131(2) 0.0485(7) Uani 1 1 d . A .
H34A H 0.4561 0.2421 -0.1772 0.058 Uiso 1 1 calc R . .
C35 C 0.6240(3) 0.21005(6) -0.1282(2) 0.0440(6) Uani 1 1 d . . .
H35A H 0.6696 0.2147 -0.2043 0.053 Uiso 1 1 calc R A .
C36 C 0.6862(3) 0.18712(5) -0.03483(19) 0.0334(5) Uani 1 1 d . A .
H36A H 0.7737 0.1764 -0.0481 0.040 Uiso 1 1 calc R . .
O1 O 0.57306(14) 0.08195(3) 0.10391(12) 0.0239(3) Uani 1 1 d . . .
C37 C 0.4353(2) 0.09992(5) 0.09760(19) 0.0258(4) Uani 1 1 d . . .
H37A H 0.4297 0.1184 0.0310 0.031 Uiso 1 1 calc R . .
H37B H 0.4227 0.1100 0.1845 0.031 Uiso 1 1 calc R . .
C38 C 0.3229(2) 0.07310(5) 0.0590(2) 0.0298(5) Uani 1 1 d . . .
H38A H 0.3038 0.0707 -0.0381 0.036 Uiso 1 1 calc R . .
H38B H 0.2324 0.0785 0.0947 0.036 Uiso 1 1 calc R . .
C39 C 0.3927(2) 0.04119(6) 0.1227(2) 0.0346(5) Uani 1 1 d . . .
H39A H 0.3841 0.0404 0.2184 0.042 Uiso 1 1 calc R . .
H39B H 0.3498 0.0202 0.0804 0.042 Uiso 1 1 calc R . .
C40 C 0.5467(2) 0.04525(5) 0.0980(2) 0.0310(5) Uani 1 1 d . . .
H40A H 0.6115 0.0332 0.1665 0.037 Uiso 1 1 calc R . .
H40B H 0.5612 0.0360 0.0103 0.037 Uiso 1 1 calc R . .
O2 O 0.9941(9) 0.21378(14) 0.5858(5) 0.0532(10) Uani 0.731(3) 1 d PDU A 1
C41 C 0.9126(5) 0.24441(9) 0.5791(5) 0.0739(13) Uani 0.731(3) 1 d PDU A 1
H41A H 0.8338 0.2423 0.6345 0.089 Uiso 0.731(3) 1 calc PR A 1
H41B H 0.8705 0.2487 0.4869 0.089 Uiso 0.731(3) 1 calc PR A 1
C42 C 1.0071(7) 0.27269(15) 0.6266(7) 0.0793(17) Uani 0.731(3) 1 d PDU A 1
H42A H 0.9577 0.2888 0.6804 0.095 Uiso 0.731(3) 1 calc PR A 1
H42B H 1.0406 0.2852 0.5520 0.095 Uiso 0.731(3) 1 calc PR A 1
C43 C 1.1312(5) 0.25518(10) 0.7102(5) 0.0709(12) Uani 0.731(3) 1 d PDU A 1
H43A H 1.2209 0.2683 0.7101 0.085 Uiso 0.731(3) 1 calc PR A 1
H43B H 1.1110 0.2521 0.8024 0.085 Uiso 0.731(3) 1 calc PR A 1
C44 C 1.1397(4) 0.22158(10) 0.6417(5) 0.0737(12) Uani 0.731(3) 1 d PDU A 1
H44A H 1.2030 0.2232 0.5713 0.088 Uiso 0.731(3) 1 calc PR A 1
H44B H 1.1772 0.2037 0.7052 0.088 Uiso 0.731(3) 1 calc PR A 1
O2A O 1.006(3) 0.2092(4) 0.6031(15) 0.0532(10) Uani 0.27 1 d PDU A 2
C41A C 1.0178(14) 0.2401(3) 0.5263(12) 0.0739(13) Uani 0.27 1 d PDU A 2
H41C H 0.9301 0.2437 0.4638 0.089 Uiso 0.269(3) 1 calc PR A 2
H41D H 1.1009 0.2388 0.4756 0.089 Uiso 0.269(3) 1 calc PR A 2
C42A C 1.037(2) 0.2686(4) 0.6271(18) 0.0793(17) Uani 0.27 1 d PDU A 2
H42C H 1.0019 0.2906 0.5879 0.095 Uiso 0.269(3) 1 calc PR A 2
H42D H 1.1393 0.2712 0.6631 0.095 Uiso 0.269(3) 1 calc PR A 2
C44A C 0.9952(12) 0.2197(2) 0.7398(13) 0.0737(12) Uani 0.27 1 d PDU A 2
H44C H 1.0887 0.2172 0.7949 0.088 Uiso 0.269(3) 1 calc PR A 2
H44D H 0.9238 0.2055 0.7783 0.088 Uiso 0.269(3) 1 calc PR A 2
C43A C 0.9487(12) 0.2571(2) 0.7336(12) 0.0709(12) Uani 0.27 1 d PDU A 2
H43C H 0.8448 0.2597 0.7060 0.085 Uiso 0.269(3) 1 calc PR A 2
H43D H 0.9757 0.2692 0.8183 0.085 Uiso 0.269(3) 1 calc PR A 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'
Na Na 0.0362 0.0249 '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
O1 Mg1 N1 105.55(6) . .
O1 Mg1 N2 109.22(7) . .
N1 Mg1 N2 111.68(7) . .
O1 Mg1 N3 95.93(6) . .
N1 Mg1 N3 122.48(7) . .
N2 Mg1 N3 110.08(7) . .
O2A Na1 O2 6.4(6) . .
O2A Na1 C24 110.2(5) . .
O2 Na1 C24 107.77(17) . .
O2A Na1 C28 104.7(6) . .
O2 Na1 C28 102.4(2) . .
C24 Na1 C28 126.84(7) . .
O2A Na1 C9 96.8(5) . 1_556
O2 Na1 C9 103.07(17) . 1_556
C24 Na1 C9 99.01(7) . 1_556
C28 Na1 C9 115.50(7) . 1_556
O2A Na1 C29 133.4(6) . .
O2 Na1 C29 130.6(2) . .
C24 Na1 C29 104.59(6) . .
C28 Na1 C29 28.88(6) . .
C9 Na1 C29 107.54(7) 1_556 .
O2A Na1 C8 111.0(4) . 1_556
O2 Na1 C8 117.15(14) . 1_556
C24 Na1 C8 114.14(7) . 1_556
C28 Na1 C8 87.85(6) . 1_556
C9 Na1 C8 28.29(6) 1_556 1_556
C29 Na1 C8 80.38(6) . 1_556
O2A Na1 C27 87.4(6) . .
O2 Na1 C27 83.1(2) . .
C24 Na1 C27 116.15(6) . .
C28 Na1 C27 27.95(6) . .
C9 Na1 C27 140.75(7) 1_556 .
C29 Na1 C27 49.02(6) . .
C8 Na1 C27 114.77(6) 1_556 .
O2A Na1 C23 86.9(5) . .
O2 Na1 C23 86.32(19) . .
C24 Na1 C23 27.82(6) . .
C28 Na1 C23 152.51(7) . .
C9 Na1 C23 87.04(6) 1_556 .
C29 Na1 C23 132.35(6) . .
C8 Na1 C23 111.52(6) 1_556 .
C27 Na1 C23 132.20(7) . .
O2A Na1 C30 139.8(6) . .
O2 Na1 C30 134.09(18) . .
C24 Na1 C30 78.85(6) . .
C28 Na1 C30 49.19(6) . .
C9 Na1 C30 121.08(7) 1_556 .
C29 Na1 C30 27.31(5) . .
C8 Na1 C30 99.09(6) 1_556 .
C27 Na1 C30 55.27(6) . .
C23 Na1 C30 106.53(6) . .
O2A Na1 C26 94.1(6) . .
O2 Na1 C26 88.24(18) . .
C24 Na1 C26 89.97(6) . .
C28 Na1 C26 48.07(6) . .
C9 Na1 C26 162.50(7) 1_556 .
C29 Na1 C26 55.37(6) . .
C8 Na1 C26 134.26(6) 1_556 .
C27 Na1 C26 26.32(5) . .
C23 Na1 C26 107.22(6) . .
C30 Na1 C26 45.89(5) . .
C7 N1 C1 119.11(15) . .
C7 N1 Mg1 122.17(13) . .
C1 N1 Mg1 117.10(11) . .
C6 C1 C2 116.99(19) . .
C6 C1 N1 123.88(18) . .
C2 C1 N1 119.00(18) . .
C3 C2 C1 121.6(2) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C4 C3 C2 120.4(2) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 118.8(2) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C4 C5 C6 121.1(2) . .
C4 C5 H5A 119.4 . .
C6 C5 H5A 119.4 . .
C5 C6 C1 120.9(2) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
N1 C7 C12 118.54(17) . .
N1 C7 C8 126.31(19) . .
C12 C7 C8 115.10(18) . .
C9 C8 C7 121.6(2) . .
C9 C8 Na1 71.47(12) . 1_554
C7 C8 Na1 119.29(13) . 1_554
C9 C8 H8A 119.2 . .
C7 C8 H8A 119.2 . .
Na1 C8 H8A 79.9 1_554 .
C10 C9 C8 121.8(2) . .
C10 C9 Na1 113.60(15) . 1_554
C8 C9 Na1 80.24(13) . 1_554
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
Na1 C9 H9A 76.3 1_554 .
C9 C10 C11 117.9(2) . .
C9 C10 H10A 121.0 . .
C11 C10 H10A 121.0 . .
C12 C11 C10 121.0(2) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C11 C12 C7 122.58(19) . .
C11 C12 H12A 118.7 . .
C7 C12 H12A 118.7 . .
C19 N2 C13 117.72(16) . .
C19 N2 Mg1 129.86(14) . .
C13 N2 Mg1 112.33(12) . .
C14 C13 C18 117.9(2) . .
C14 C13 N2 119.92(18) . .
C18 C13 N2 121.99(18) . .
C15 C14 C13 120.9(2) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C16 C15 C14 120.5(2) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 119.2(2) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C18 C17 C16 120.6(2) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C13 120.7(2) . .
C17 C18 H18A 119.6 . .
C13 C18 H18A 119.6 . .
N2 C19 C24 119.90(18) . .
N2 C19 C20 124.33(19) . .
C24 C19 C20 115.63(19) . .
C21 C20 C19 121.6(2) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
C22 C21 C20 121.7(2) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C23 118.0(2) . .
C21 C22 H22A 121.0 . .
C23 C22 H22A 121.0 . .
C22 C23 C24 121.4(2) . .
C22 C23 Na1 112.79(13) . .
C24 C23 Na1 67.90(11) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
Na1 C23 H23 89.4 . .
C23 C24 C19 121.6(2) . .
C23 C24 Na1 84.28(12) . .
C19 C24 Na1 106.00(12) . .
C23 C24 H24 119.2 . .
C19 C24 H24 119.2 . .
Na1 C24 H24 79.6 . .
C25 N3 C31 118.84(16) . .
C25 N3 Mg1 119.02(12) . .
C31 N3 Mg1 120.74(12) . .
N3 C25 C30 119.48(17) . .
N3 C25 C26 124.44(17) . .
C30 C25 C26 115.96(16) . .
C27 C26 C25 121.25(19) . .
C27 C26 Na1 68.82(12) . .
C25 C26 Na1 80.70(12) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
Na1 C26 H26A 122.2 . .
C28 C27 C26 121.64(19) . .
C28 C27 Na1 69.80(13) . .
C26 C27 Na1 84.86(13) . .
C28 C27 H27A 119.1 . .
C26 C27 H27A 119.1 . .
Na1 C27 H27A 119.1 . .
C27 C28 C29 118.07(18) . .
C27 C28 Na1 82.25(13) . .
C29 C28 Na1 76.72(12) . .
C27 C28 H28A 120.5 . .
C29 C28 H28A 120.5 . .
Na1 C28 H28A 120.5 . .
C30 C29 C28 120.94(19) . .
C30 C29 Na1 84.76(12) . .
C28 C29 Na1 74.40(12) . .
C30 C29 H29A 119.2 . .
C28 C29 H29A 119.2 . .
Na1 C29 H29A 119.2 . .
C29 C30 C25 122.10(18) . .
C29 C30 Na1 67.93(11) . .
C25 C30 Na1 85.22(12) . .
C29 C30 H30A 118.9 . .
C25 C30 H30A 118.9 . .
Na1 C30 H30A 118.9 . .
N3 C31 C36 119.09(18) . .
N3 C31 C32 123.95(17) . .
C36 C31 C32 116.66(19) . .
C33 C32 C31 121.1(2) . .
C33 C32 H32A 119.4 . .
C31 C32 H32A 119.4 . .
C34 C33 C32 121.2(2) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C35 C34 C33 118.4(2) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
C34 C35 C36 121.4(2) . .
C34 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C35 C36 C31 121.2(2) . .
C35 C36 H36A 119.4 . .
C31 C36 H36A 119.4 . .
C40 O1 C37 108.92(14) . .
C40 O1 Mg1 130.73(12) . .
C37 O1 Mg1 119.75(11) . .
O1 C37 C38 105.45(16) . .
O1 C37 H37A 110.7 . .
C38 C37 H37A 110.7 . .
O1 C37 H37B 110.7 . .
C38 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C37 C38 C39 101.96(17) . .
C37 C38 H38A 111.4 . .
C39 C38 H38A 111.4 . .
C37 C38 H38B 111.4 . .
C39 C38 H38B 111.4 . .
H38A C38 H38B 109.2 . .
C40 C39 C38 102.47(17) . .
C40 C39 H39A 111.3 . .
C38 C39 H39A 111.3 . .
C40 C39 H39B 111.3 . .
C38 C39 H39B 111.3 . .
H39A C39 H39B 109.2 . .
O1 C40 C39 105.03(16) . .
O1 C40 H40A 110.7 . .
C39 C40 H40A 110.7 . .
O1 C40 H40B 110.7 . .
C39 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C41 O2 C44 108.7(5) . .
C41 O2 Na1 130.6(5) . .
C44 O2 Na1 120.6(4) . .
O2 C41 C42 108.6(5) . .
O2 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
O2 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
C41 C42 C43 103.8(4) . .
C41 C42 H42A 111.0 . .
C43 C42 H42A 111.0 . .
C41 C42 H42B 111.0 . .
C43 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
C44 C43 C42 102.4(4) . .
C44 C43 H43A 111.3 . .
C42 C43 H43A 111.3 . .
C44 C43 H43B 111.3 . .
C42 C43 H43B 111.3 . .
H43A C43 H43B 109.2 . .
O2 C44 C43 105.5(4) . .
O2 C44 H44A 110.6 . .
C43 C44 H44A 110.6 . .
O2 C44 H44B 110.6 . .
C43 C44 H44B 110.6 . .
H44A C44 H44B 108.8 . .
C41A O2A C44A 107.3(13) . .
C41A O2A Na1 128.3(11) . .
C44A O2A Na1 119.8(11) . .
O2A C41A C42A 104.9(12) . .
O2A C41A H41C 110.8 . .
C42A C41A H41C 110.8 . .
O2A C41A H41D 110.8 . .
C42A C41A H41D 110.8 . .
H41C C41A H41D 108.8 . .
C41A C42A C43A 103.7(10) . .
C41A C42A H42C 111.0 . .
C43A C42A H42C 111.0 . .
C41A C42A H42D 111.0 . .
C43A C42A H42D 111.0 . .
H42C C42A H42D 109.0 . .
O2A C44A C43A 106.4(11) . .
O2A C44A H44C 110.4 . .
C43A C44A H44C 110.4 . .
O2A C44A H44D 110.4 . .
C43A C44A H44D 110.4 . .
H44C C44A H44D 108.6 . .
C42A C43A C44A 97.6(11) . .
C42A C43A H43C 112.2 . .
C44A C43A H43C 112.2 . .
C42A C43A H43D 112.2 . .
C44A C43A H43D 112.2 . .
H43C C43A H43D 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0510(14) .
Mg1 N1 2.0527(16) .
Mg1 N2 2.0542(17) .
Mg1 N3 2.0612(17) .
Na1 O2A 2.207(19) .
Na1 O2 2.300(6) .
Na1 C24 2.756(2) .
Na1 C28 2.772(2) .
Na1 C9 2.774(2) 1_556
Na1 C29 2.801(2) .
Na1 C8 2.883(2) 1_556
Na1 C27 2.927(2) .
Na1 C23 2.959(2) .
Na1 C30 3.010(2) .
Na1 C26 3.126(2) .
N1 C7 1.379(2) .
N1 C1 1.412(2) .
C1 C6 1.402(3) .
C1 C2 1.402(3) .
C2 C3 1.383(3) .
C2 H2A 0.9500 .
C3 C4 1.383(3) .
C3 H3A 0.9500 .
C4 C5 1.382(3) .
C4 H4A 0.9500 .
C5 C6 1.384(3) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.415(3) .
C7 C8 1.419(3) .
C8 C9 1.386(3) .
C8 Na1 2.883(2) 1_554
C8 H8A 0.9500 .
C9 C10 1.380(3) .
C9 Na1 2.774(2) 1_554
C9 H9A 0.9500 .
C10 C11 1.389(3) .
C10 H10A 0.9500 .
C11 C12 1.378(3) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
N2 C19 1.369(2) .
N2 C13 1.415(3) .
C13 C14 1.392(3) .
C13 C18 1.404(3) .
C14 C15 1.385(3) .
C14 H14A 0.9500 .
C15 C16 1.379(3) .
C15 H15A 0.9500 .
C16 C17 1.387(3) .
C16 H16A 0.9500 .
C17 C18 1.378(3) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.415(3) .
C19 C20 1.421(3) .
C20 C21 1.384(3) .
C20 H20A 0.9500 .
C21 C22 1.382(3) .
C21 H21A 0.9500 .
C22 C23 1.387(3) .
C22 H22A 0.9500 .
C23 C24 1.388(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N3 C25 1.394(2) .
N3 C31 1.401(2) .
C25 C30 1.411(3) .
C25 C26 1.413(3) .
C26 C27 1.392(3) .
C26 H26A 0.9500 .
C27 C28 1.384(3) .
C27 H27A 1.0000 .
C28 C29 1.390(3) .
C28 H28A 1.0000 .
C29 C30 1.387(2) .
C29 H29A 1.0000 .
C30 H30A 1.0000 .
C31 C36 1.404(3) .
C31 C32 1.405(3) .
C32 C33 1.388(3) .
C32 H32A 0.9500 .
C33 C34 1.378(4) .
C33 H33A 0.9500 .
C34 C35 1.375(4) .
C34 H34A 0.9500 .
C35 C36 1.386(3) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
O1 C40 1.458(2) .
O1 C37 1.471(2) .
C37 C38 1.509(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.520(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.512(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
O2 C41 1.421(6) .
O2 C44 1.452(8) .
C41 C42 1.465(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.524(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.496(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O2A C41A 1.454(10) .
O2A C44A 1.469(10) .
C41A C42A 1.513(10) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C42A C43A 1.518(10) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C44A C43A 1.529(8) .
C44A H44C 0.9900 .
C44A H44D 0.9900 .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mg1 N1 C7 -169.61(14) . .
N2 Mg1 N1 C7 -51.03(17) . .
N3 Mg1 N1 C7 82.68(16) . .
O1 Mg1 N1 C1 -4.29(15) . .
N2 Mg1 N1 C1 114.29(14) . .
N3 Mg1 N1 C1 -112.01(14) . .
C7 N1 C1 C6 50.7(3) . .
Mg1 N1 C1 C6 -115.12(17) . .
C7 N1 C1 C2 -133.60(18) . .
Mg1 N1 C1 C2 60.6(2) . .
C6 C1 C2 C3 -0.6(3) . .
N1 C1 C2 C3 -176.62(17) . .
C1 C2 C3 C4 -0.9(3) . .
C2 C3 C4 C5 1.0(3) . .
C3 C4 C5 C6 0.5(3) . .
C4 C5 C6 C1 -2.0(3) . .
C2 C1 C6 C5 2.0(3) . .
N1 C1 C6 C5 177.84(17) . .
C1 N1 C7 C12 -176.43(17) . .
Mg1 N1 C7 C12 -11.4(2) . .
C1 N1 C7 C8 6.2(3) . .
Mg1 N1 C7 C8 171.27(15) . .
N1 C7 C8 C9 179.24(19) . .
C12 C7 C8 C9 1.8(3) . .
N1 C7 C8 Na1 94.0(2) . 1_554
C12 C7 C8 Na1 -83.4(2) . 1_554
C7 C8 C9 C10 -1.8(3) . .
Na1 C8 C9 C10 111.8(2) 1_554 .
C7 C8 C9 Na1 -113.56(19) . 1_554
C8 C9 C10 C11 0.7(3) . .
Na1 C9 C10 C11 93.7(2) 1_554 .
C9 C10 C11 C12 0.2(3) . .
C10 C11 C12 C7 0.0(3) . .
N1 C7 C12 C11 -178.6(2) . .
C8 C7 C12 C11 -1.0(3) . .
O1 Mg1 N2 C19 -148.77(15) . .
N1 Mg1 N2 C19 94.87(16) . .
N3 Mg1 N2 C19 -44.64(17) . .
O1 Mg1 N2 C13 34.82(14) . .
N1 Mg1 N2 C13 -81.55(14) . .
N3 Mg1 N2 C13 138.94(12) . .
C19 N2 C13 C14 -119.2(2) . .
Mg1 N2 C13 C14 57.7(2) . .
C19 N2 C13 C18 65.6(2) . .
Mg1 N2 C13 C18 -117.51(18) . .
C18 C13 C14 C15 0.0(3) . .
N2 C13 C14 C15 -175.38(18) . .
C13 C14 C15 C16 0.2(3) . .
C14 C15 C16 C17 -0.5(3) . .
C15 C16 C17 C18 0.5(3) . .
C16 C17 C18 C13 -0.2(3) . .
C14 C13 C18 C17 0.0(3) . .
N2 C13 C18 C17 175.28(19) . .
C13 N2 C19 C24 -170.18(17) . .
Mg1 N2 C19 C24 13.6(3) . .
C13 N2 C19 C20 14.4(3) . .
Mg1 N2 C19 C20 -161.86(14) . .
N2 C19 C20 C21 172.55(17) . .
C24 C19 C20 C21 -3.1(3) . .
C19 C20 C21 C22 1.3(3) . .
C20 C21 C22 C23 0.7(3) . .
C21 C22 C23 C24 -0.7(3) . .
C21 C22 C23 Na1 76.5(2) . .
O2A Na1 C23 C22 96.6(5) . .
O2 Na1 C23 C22 102.9(2) . .
C24 Na1 C23 C22 -116.1(2) . .
C28 Na1 C23 C22 -146.97(17) . .
C9 Na1 C23 C22 -0.38(17) 1_556 .
C29 Na1 C23 C22 -111.56(17) . .
C8 Na1 C23 C22 -14.87(18) 1_556 .
C27 Na1 C23 C22 -179.76(15) . .
C30 Na1 C23 C22 -121.98(16) . .
C26 Na1 C23 C22 -170.06(16) . .
O2A Na1 C23 C24 -147.4(5) . .
O2 Na1 C23 C24 -141.0(2) . .
C28 Na1 C23 C24 -30.9(2) . .
C9 Na1 C23 C24 115.71(14) 1_556 .
C29 Na1 C23 C24 4.54(17) . .
C8 Na1 C23 C24 101.23(14) 1_556 .
C27 Na1 C23 C24 -63.67(16) . .
C30 Na1 C23 C24 -5.88(14) . .
C26 Na1 C23 C24 -53.96(14) . .
C22 C23 C24 C19 -1.3(3) . .
Na1 C23 C24 C19 -105.28(18) . .
C22 C23 C24 Na1 103.99(18) . .
N2 C19 C24 C23 -172.74(17) . .
C20 C19 C24 C23 3.1(3) . .
N2 C19 C24 Na1 94.11(16) . .
C20 C19 C24 Na1 -90.07(16) . .
O2A Na1 C24 C23 35.0(6) . .
O2 Na1 C24 C23 41.3(2) . .
C28 Na1 C24 C23 162.78(13) . .
C9 Na1 C24 C23 -65.65(14) 1_556 .
C29 Na1 C24 C23 -176.54(13) . .
C8 Na1 C24 C23 -90.69(14) 1_556 .
C27 Na1 C24 C23 132.30(13) . .
C30 Na1 C24 C23 174.25(14) . .
C26 Na1 C24 C23 129.43(13) . .
O2A Na1 C24 C19 156.3(6) . .
O2 Na1 C24 C19 162.6(2) . .
C28 Na1 C24 C19 -75.91(16) . .
C9 Na1 C24 C19 55.66(14) 1_556 .
C29 Na1 C24 C19 -55.23(14) . .
C8 Na1 C24 C19 30.62(15) 1_556 .
C27 Na1 C24 C19 -106.39(14) . .
C23 Na1 C24 C19 121.3(2) . .
C30 Na1 C24 C19 -64.44(13) . .
C26 Na1 C24 C19 -109.26(14) . .
O1 Mg1 N3 C25 72.19(14) . .
N1 Mg1 N3 C25 -175.13(13) . .
N2 Mg1 N3 C25 -40.79(15) . .
O1 Mg1 N3 C31 -94.15(14) . .
N1 Mg1 N3 C31 18.53(17) . .
N2 Mg1 N3 C31 152.86(14) . .
C31 N3 C25 C30 153.48(18) . .
Mg1 N3 C25 C30 -13.1(2) . .
C31 N3 C25 C26 -30.6(3) . .
Mg1 N3 C25 C26 162.76(16) . .
N3 C25 C26 C27 -178.34(19) . .
C30 C25 C26 C27 -2.3(3) . .
N3 C25 C26 Na1 -120.18(18) . .
C30 C25 C26 Na1 55.83(16) . .
O2A Na1 C26 C27 -75.6(5) . .
O2 Na1 C26 C27 -78.0(2) . .
C24 Na1 C26 C27 174.19(14) . .
C28 Na1 C26 C27 30.45(13) . .
C9 Na1 C26 C27 52.9(3) 1_556 .
C29 Na1 C26 C27 66.34(13) . .
C8 Na1 C26 C27 49.39(16) 1_556 .
C23 Na1 C26 C27 -163.64(13) . .
C30 Na1 C26 C27 99.79(14) . .
O2A Na1 C26 C25 155.6(5) . .
O2 Na1 C26 C25 153.12(19) . .
C24 Na1 C26 C25 45.34(12) . .
C28 Na1 C26 C25 -98.40(13) . .
C9 Na1 C26 C25 -75.9(3) 1_556 .
C29 Na1 C26 C25 -62.50(11) . .
C8 Na1 C26 C25 -79.46(14) 1_556 .
C27 Na1 C26 C25 -128.84(19) . .
C23 Na1 C26 C25 67.52(12) . .
C30 Na1 C26 C25 -29.06(10) . .
C25 C26 C27 C28 1.6(3) . .
Na1 C26 C27 C28 -62.4(2) . .
C25 C26 C27 Na1 64.04(19) . .
O2A Na1 C27 C28 -128.8(4) . .
O2 Na1 C27 C28 -133.55(18) . .
C24 Na1 C27 C28 119.99(13) . .
C9 Na1 C27 C28 -31.26(18) 1_556 .
C29 Na1 C27 C28 33.12(11) . .
C8 Na1 C27 C28 -16.76(14) 1_556 .
C23 Na1 C27 C28 147.76(13) . .
C30 Na1 C27 C28 67.04(12) . .
C26 Na1 C27 C28 126.46(19) . .
O2A Na1 C27 C26 104.8(4) . .
O2 Na1 C27 C26 99.99(18) . .
C24 Na1 C27 C26 -6.48(15) . .
C28 Na1 C27 C26 -126.46(19) . .
C9 Na1 C27 C26 -157.72(14) 1_556 .
C29 Na1 C27 C26 -93.34(14) . .
C8 Na1 C27 C26 -143.22(13) 1_556 .
C23 Na1 C27 C26 21.30(17) . .
C30 Na1 C27 C26 -59.43(12) . .
C26 C27 C28 C29 -0.2(3) . .
Na1 C27 C28 C29 -70.41(18) . .
C26 C27 C28 Na1 70.2(2) . .
O2A Na1 C28 C27 53.6(4) . .
O2 Na1 C28 C27 47.47(18) . .
C24 Na1 C28 C27 -76.28(15) . .
C9 Na1 C28 C27 158.67(12) 1_556 .
C29 Na1 C28 C27 -121.33(18) . .
C8 Na1 C28 C27 164.81(13) 1_556 .
C23 Na1 C28 C27 -58.9(2) . .
C30 Na1 C28 C27 -91.22(13) . .
C26 Na1 C28 C27 -28.64(11) . .
O2A Na1 C28 C29 175.0(4) . .
O2 Na1 C28 C29 168.79(17) . .
C24 Na1 C28 C29 45.05(15) . .
C9 Na1 C28 C29 -80.00(13) 1_556 .
C8 Na1 C28 C29 -73.86(12) 1_556 .
C27 Na1 C28 C29 121.33(18) . .
C23 Na1 C28 C29 62.5(2) . .
C30 Na1 C28 C29 30.11(11) . .
C26 Na1 C28 C29 92.69(13) . .
C27 C28 C29 C30 -0.3(3) . .
Na1 C28 C29 C30 -73.87(18) . .
C27 C28 C29 Na1 73.57(19) . .
O2A Na1 C29 C30 117.5(5) . .
O2 Na1 C29 C30 109.7(2) . .
C24 Na1 C29 C30 -20.01(13) . .
C28 Na1 C29 C30 124.17(18) . .
C9 Na1 C29 C30 -124.61(12) 1_556 .
C8 Na1 C29 C30 -132.63(13) 1_556 .
C27 Na1 C29 C30 92.14(13) . .
C23 Na1 C29 C30 -22.20(16) . .
C26 Na1 C29 C30 59.60(12) . .
O2A Na1 C29 C28 -6.7(5) . .
O2 Na1 C29 C28 -14.5(2) . .
C24 Na1 C29 C28 -144.18(12) . .
C9 Na1 C29 C28 111.23(13) 1_556 .
C8 Na1 C29 C28 103.20(12) 1_556 .
C27 Na1 C29 C28 -32.03(11) . .
C23 Na1 C29 C28 -146.37(12) . .
C30 Na1 C29 C28 -124.17(18) . .
C26 Na1 C29 C28 -64.57(12) . .
C28 C29 C30 C25 -0.6(3) . .
Na1 C29 C30 C25 -68.86(18) . .
C28 C29 C30 Na1 68.30(18) . .
N3 C25 C30 C29 178.06(17) . .
C26 C25 C30 C29 1.8(3) . .
N3 C25 C30 Na1 117.90(16) . .
C26 C25 C30 Na1 -58.32(16) . .
O2A Na1 C30 C29 -91.6(7) . .
O2 Na1 C30 C29 -95.7(2) . .
C24 Na1 C30 C29 160.27(13) . .
C28 Na1 C30 C29 -31.87(12) . .
C9 Na1 C30 C29 66.40(14) 1_556 .
C8 Na1 C30 C29 47.28(13) 1_556 .
C27 Na1 C30 C29 -66.63(12) . .
C23 Na1 C30 C29 163.07(12) . .
C26 Na1 C30 C29 -98.75(13) . .
O2A Na1 C30 C25 36.0(7) . .
O2 Na1 C30 C25 31.8(3) . .
C24 Na1 C30 C25 -72.18(11) . .
C28 Na1 C30 C25 95.68(13) . .
C9 Na1 C30 C25 -166.05(11) 1_556 .
C29 Na1 C30 C25 127.55(18) . .
C8 Na1 C30 C25 174.82(11) 1_556 .
C27 Na1 C30 C25 60.91(11) . .
C23 Na1 C30 C25 -69.39(12) . .
C26 Na1 C30 C25 28.80(10) . .
C25 N3 C31 C36 151.65(18) . .
Mg1 N3 C31 C36 -42.0(2) . .
C25 N3 C31 C32 -34.8(3) . .
Mg1 N3 C31 C32 131.55(18) . .
N3 C31 C32 C33 -175.3(2) . .
C36 C31 C32 C33 -1.7(3) . .
C31 C32 C33 C34 1.1(4) . .
C32 C33 C34 C35 0.1(4) . .
C33 C34 C35 C36 -0.6(4) . .
C34 C35 C36 C31 0.0(3) . .
N3 C31 C36 C35 175.10(19) . .
C32 C31 C36 C35 1.1(3) . .
N1 Mg1 O1 C40 69.39(16) . .
N2 Mg1 O1 C40 -50.82(16) . .
N3 Mg1 O1 C40 -164.50(15) . .
N1 Mg1 O1 C37 -100.63(13) . .
N2 Mg1 O1 C37 139.17(12) . .
N3 Mg1 O1 C37 25.48(13) . .
C40 O1 C37 C38 -11.55(19) . .
Mg1 O1 C37 C38 160.47(11) . .
O1 C37 C38 C39 31.96(19) . .
C37 C38 C39 C40 -39.9(2) . .
C37 O1 C40 C39 -13.9(2) . .
Mg1 O1 C40 C39 175.21(12) . .
C38 C39 C40 O1 33.6(2) . .
O2A Na1 O2 C41 -139(7) . .
C24 Na1 O2 C41 107.9(5) . .
C28 Na1 O2 C41 -27.8(5) . .
C9 Na1 O2 C41 -148.0(5) 1_556 .
C29 Na1 O2 C41 -20.7(6) . .
C8 Na1 O2 C41 -121.8(5) 1_556 .
C27 Na1 O2 C41 -7.4(5) . .
C23 Na1 O2 C41 125.9(5) . .
C30 Na1 O2 C41 16.3(6) . .
C26 Na1 O2 C41 18.5(5) . .
O2A Na1 O2 C44 38(6) . .
C24 Na1 O2 C44 -75.5(4) . .
C28 Na1 O2 C44 148.8(4) . .
C9 Na1 O2 C44 28.6(5) 1_556 .
C29 Na1 O2 C44 155.9(4) . .
C8 Na1 O2 C44 54.8(5) 1_556 .
C27 Na1 O2 C44 169.2(4) . .
C23 Na1 O2 C44 -57.5(4) . .
C30 Na1 O2 C44 -167.1(3) . .
C26 Na1 O2 C44 -164.9(4) . .
C44 O2 C41 C42 2.0(7) . .
Na1 O2 C41 C42 179.0(4) . .
O2 C41 C42 C43 -21.5(6) . .
C41 C42 C43 C44 31.9(6) . .
C41 O2 C44 C43 18.8(6) . .
Na1 O2 C44 C43 -158.5(3) . .
C42 C43 C44 O2 -31.0(5) . .
O2 Na1 O2A C41A -25(5) . .
C24 Na1 O2A C41A 44(2) . .
C28 Na1 O2A C41A -95.2(18) . .
C9 Na1 O2A C41A 146.1(18) 1_556 .
C29 Na1 O2A C41A -91.9(18) . .
C8 Na1 O2A C41A 171.4(16) 1_556 .
C27 Na1 O2A C41A -73.0(18) . .
C23 Na1 O2A C41A 59.5(18) . .
C30 Na1 O2A C41A -53(2) . .
C26 Na1 O2A C41A -47.6(19) . .
O2 Na1 O2A C44A 128(8) . .
C24 Na1 O2A C44A -163.4(13) . .
C28 Na1 O2A C44A 57.5(15) . .
C9 Na1 O2A C44A -61.1(15) 1_556 .
C29 Na1 O2A C44A 60.8(17) . .
C8 Na1 O2A C44A -35.9(17) 1_556 .
C27 Na1 O2A C44A 79.7(15) . .
C23 Na1 O2A C44A -147.8(15) . .
C30 Na1 O2A C44A 100.0(13) . .
C26 Na1 O2A C44A 105.1(15) . .
C44A O2A C41A C42A 9(2) . .
Na1 O2A C41A C42A 164.3(16) . .
O2A C41A C42A C43A -34(2) . .
C41A O2A C44A C43A 19(2) . .
Na1 O2A C44A C43A -138.6(12) . .
C41A C42A C43A C44A 43.4(16) . .
O2A C44A C43A C42A -38.6(16) . .
