#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:45:16 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704182.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_7704182
loop_
_publ_author_name
'Guo, Zhiqiang'
'Pang, Tengfei'
'Wang, Yakong'
'Zhang, Yongbin'
'Wei, Xuehong'
_publ_section_title
;
 Alkali-metal organomagnesiate complexes as catalysts for highly
 chemoselective crossed-Tishchenko reactions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6418
_journal_page_last               6424
_journal_paper_doi               10.1039/d0dt01114b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C38 H77 Mg2 N8 Na2'
_chemical_formula_weight         740.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.5610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5707(7)
_cell_length_b                   17.2230(6)
_cell_length_c                   15.7369(6)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.85
_cell_volume                     4648.1(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34123
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²+5.3677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6002
_reflns_number_total             8183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01114b2.cif
_cod_data_source_block           161101a
_cod_depositor_comments
'Adding full bibliography for 7704180--7704184.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704182
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.81845(6) 0.51248(6) 0.31932(8) 0.0477(3) Uani 1 1 d . . . A 1
Mg2 Mg 0.70863(6) 0.55470(6) 0.40201(7) 0.0418(3) Uani 1 1 d . . . A 1
Na1 Na 0.76056(6) 0.30215(6) 0.45513(7) 0.0378(3) Uani 1 1 d . . . A 1
Na2 Na 0.71280(8) 0.54368(8) 0.61527(9) 0.0570(4) Uani 1 1 d . . . A 1
N1 N 0.79229(15) 0.39451(14) 0.31016(18) 0.0424(6) Uani 1 1 d . . . A 1
N2 N 0.69259(15) 0.52440(15) 0.26716(18) 0.0449(6) Uani 1 1 d . . . A 1
N3 N 0.71443(14) 0.45391(14) 0.47931(17) 0.0386(6) Uani 1 1 d . . . A 1
N4 N 0.83251(14) 0.54611(14) 0.45693(19) 0.0442(6) Uani 1 1 d . . . A 1
C1 C 0.82787(19) 0.32317(18) 0.3220(2) 0.0421(7) Uani 1 1 d . . . A 1
H1 H 0.884542 0.315715 0.335132 0.051 Uiso 1 1 calc R U . A 1
C2 C 0.77399(19) 0.26457(18) 0.2953(2) 0.0452(7) Uani 1 1 d . . . A 1
H2 H 0.783872 0.211078 0.277579 0.054 Uiso 1 1 calc R U . A 1
C3 C 0.69996(19) 0.30134(18) 0.2648(2) 0.0474(8) Uani 1 1 d . . . A 1
H3 H 0.649491 0.276834 0.224773 0.057 Uiso 1 1 calc R U . A 1
C4 C 0.71409(17) 0.38024(17) 0.2744(2) 0.0403(7) Uani 1 1 d . . . A 1
C5 C 0.65615(19) 0.44662(19) 0.2478(2) 0.0508(8) Uani 1 1 d . . . A 1
H5A H 0.623771 0.442827 0.181256 0.061 Uiso 1 1 calc R U . A 1
H5B H 0.621080 0.440993 0.281539 0.061 Uiso 1 1 calc R U . A 1
C6 C 0.6544(2) 0.5793(2) 0.1899(2) 0.0536(9) Uani 1 1 d . . . A 1
C7 C 0.6668(3) 0.5549(3) 0.1019(3) 0.0765(13) Uani 1 1 d . . . A 1
H7A H 0.722751 0.549278 0.115944 0.115 Uiso 1 1 calc R U . A 1
H7B H 0.645074 0.594776 0.054385 0.115 Uiso 1 1 calc R U . A 1
H7C H 0.640530 0.505340 0.079459 0.115 Uiso 1 1 calc R U . A 1
C8 C 0.5665(2) 0.5869(2) 0.1676(3) 0.0652(10) Uani 1 1 d . . . A 1
H8A H 0.541138 0.536664 0.146887 0.098 Uiso 1 1 calc R U . A 1
H8B H 0.544023 0.625585 0.118856 0.098 Uiso 1 1 calc R U . A 1
H8C H 0.558438 0.603431 0.222885 0.098 Uiso 1 1 calc R U . A 1
C9 C 0.6925(2) 0.6587(2) 0.2190(3) 0.0608(10) Uani 1 1 d . . . A 1
H9A H 0.683274 0.677031 0.272847 0.091 Uiso 1 1 calc R U . A 1
H9B H 0.669968 0.695613 0.168245 0.091 Uiso 1 1 calc R U . A 1
H9C H 0.748750 0.654344 0.234421 0.091 Uiso 1 1 calc R U . A 1
C10 C 0.66865(19) 0.41312(18) 0.5153(2) 0.0447(7) Uani 1 1 d . . . A 1
H10 H 0.613414 0.409823 0.487374 0.054 Uiso 1 1 calc R U . A 1
C11 C 0.7135(2) 0.37806(19) 0.5964(2) 0.0505(8) Uani 1 1 d . . . A 1
H11 H 0.695645 0.346645 0.634045 0.061 Uiso 1 1 calc R U . A 1
C12 C 0.7915(2) 0.39796(17) 0.6131(2) 0.0461(8) Uani 1 1 d . . . A 1
H12 H 0.836428 0.382626 0.664429 0.055 Uiso 1 1 calc R U . A 1
C13 C 0.78999(17) 0.44402(16) 0.5404(2) 0.0382(7) Uani 1 1 d . . . A 1
C14 C 0.85565(17) 0.47630(18) 0.5170(2) 0.0452(7) Uani 1 1 d . . . A 1
H14A H 0.899724 0.490025 0.574714 0.054 Uiso 1 1 calc R U . A 1
H14B H 0.873960 0.435611 0.485600 0.054 Uiso 1 1 calc R U . A 1
C15 C 0.8806(2) 0.6147(2) 0.5015(3) 0.0603(10) Uani 1 1 d . . . A 1
C16 C 0.8732(3) 0.6354(2) 0.5923(3) 0.0808(13) Uani 1 1 d . . . A 1
H16A H 0.818914 0.648736 0.580623 0.121 Uiso 1 1 calc R U . A 1
H16B H 0.906815 0.679928 0.620398 0.121 Uiso 1 1 calc R U . A 1
H16C H 0.889154 0.590891 0.634209 0.121 Uiso 1 1 calc R U . A 1
C17 C 0.9667(2) 0.6022(3) 0.5169(4) 0.0879(16) Uani 1 1 d . . . A 1
H17A H 0.987506 0.558067 0.558489 0.132 Uiso 1 1 calc R U . A 1
H17B H 0.996621 0.648997 0.544199 0.132 Uiso 1 1 calc R U . A 1
H17C H 0.970896 0.591439 0.457803 0.132 Uiso 1 1 calc R U . A 1
C18 C 0.8508(2) 0.6836(2) 0.4366(3) 0.0698(11) Uani 1 1 d . . . A 1
H18A H 0.856086 0.672379 0.378219 0.105 Uiso 1 1 calc R U . A 1
H18B H 0.881465 0.729916 0.464617 0.105 Uiso 1 1 calc R U . A 1
H18C H 0.795861 0.692931 0.425303 0.105 Uiso 1 1 calc R U . A 1
C19 C 0.8972(3) 0.5462(3) 0.2536(3) 0.0758(12) Uani 1 1 d . . . A 1
H19A H 0.948638 0.524908 0.293507 0.091 Uiso 1 1 calc R U . A 1
H19B H 0.880358 0.515668 0.195914 0.091 Uiso 1 1 calc R U . A 1
C20 C 0.9137(3) 0.6243(3) 0.2281(4) 0.0966(16) Uani 1 1 d . . . A 1
H20A H 0.936735 0.655459 0.285040 0.116 Uiso 1 1 calc R U . A 1
H20B H 0.863461 0.648898 0.189838 0.116 Uiso 1 1 calc R U . A 1
C21 C 0.9696(3) 0.6291(3) 0.1743(4) 0.0948(15) Uani 1 1 d . . . A 1
H21A H 0.981780 0.684312 0.168036 0.114 Uiso 1 1 calc R U . A 1
H21B H 1.019205 0.602455 0.210418 0.114 Uiso 1 1 calc R U . A 1
C22 C 0.9381(5) 0.5963(5) 0.0884(5) 0.162(4) Uani 1 1 d . . . A 1
H22A H 0.938987 0.539590 0.094295 0.242 Uiso 1 1 calc R U . A 1
H22B H 0.968524 0.611826 0.052392 0.242 Uiso 1 1 calc R U . A 1
H22C H 0.884063 0.613892 0.057333 0.242 Uiso 1 1 calc R U . A 1
C23 C 0.6428(2) 0.6351(2) 0.4512(3) 0.0639(10) Uani 1 1 d . . . A 1
H23A H 0.600769 0.604212 0.458829 0.077 Uiso 1 1 calc R U . A 1
H23B H 0.678329 0.650837 0.513803 0.077 Uiso 1 1 calc R U . A 1
C24 C 0.6047(3) 0.7093(3) 0.4021(3) 0.0733(11) Uani 1 1 d . . . A 1
H24A H 0.646675 0.745792 0.404648 0.088 Uiso 1 1 calc R U . A 1
H24B H 0.575151 0.696573 0.336552 0.088 Uiso 1 1 calc R U . A 1
C25 C 0.5501(3) 0.7517(3) 0.4373(3) 0.0758(12) Uani 1 1 d . . . A 1
H25A H 0.505004 0.717854 0.429953 0.091 Uiso 1 1 calc R U . A 1
H25B H 0.577737 0.762487 0.503792 0.091 Uiso 1 1 calc R U . A 1
C26 C 0.5210(3) 0.8268(3) 0.3874(3) 0.0879(14) Uani 1 1 d . . . A 1
H26A H 0.564933 0.862429 0.399216 0.132 Uiso 1 1 calc R U . A 1
H26B H 0.483165 0.850248 0.409350 0.132 Uiso 1 1 calc R U . A 1
H26C H 0.495849 0.816828 0.321217 0.132 Uiso 1 1 calc R U . A 1
N7 N 0.86510(18) 0.20430(17) 0.5528(2) 0.0561(7) Uani 1 1 d . . . A 1
N8 N 0.6868(2) 0.18231(19) 0.4662(3) 0.0711(9) Uani 1 1 d . . . A 1
C29A C 0.7240(7) 0.5975(6) 0.8151(5) 0.099(3) Uani 0.761(17) 1 d . . P B 1
H29A H 0.746280 0.593719 0.883068 0.119 Uiso 0.761(17) 1 d R U P B 1
H29B H 0.708318 0.652185 0.798773 0.119 Uiso 0.761(17) 1 d R U P B 1
C30A C 0.6539(9) 0.5464(7) 0.7799(8) 0.099(4) Uani 0.761(17) 1 d . . P B 1
H30A H 0.618836 0.559542 0.811889 0.118 Uiso 0.761(17) 1 d R U P B 1
H30B H 0.669426 0.491350 0.793096 0.118 Uiso 0.761(17) 1 d R U P B 1
N5 N 0.7872(2) 0.5761(2) 0.7795(2) 0.0802(11) Uani 1 1 d . . . B 2
N6 N 0.6122(2) 0.5577(2) 0.6822(2) 0.0760(10) Uani 1 1 d . U . B 2
C27 C 0.8345(4) 0.6450(3) 0.7998(4) 0.111(2) Uani 1 1 d . . . B 2
H27A H 0.857714 0.652957 0.866591 0.166 Uiso 1 1 calc R U . B 2
H27B H 0.802058 0.689918 0.770494 0.166 Uiso 1 1 calc R U . B 2
H27C H 0.876027 0.639228 0.776305 0.166 Uiso 1 1 calc R U . B 2
C28 C 0.8355(5) 0.5104(3) 0.8205(4) 0.151(4) Uani 1 1 d . . . B 2
H28A H 0.882254 0.511773 0.806016 0.227 Uiso 1 1 calc R U . B 2
H28B H 0.806420 0.462504 0.796266 0.227 Uiso 1 1 calc R U . B 2
H28C H 0.850706 0.512168 0.887437 0.227 Uiso 1 1 calc R U . B 2
C29B C 0.7468(13) 0.5427(14) 0.8256(11) 0.075(8) Uani 0.239(17) 1 d . . P B 2
H29C H 0.772692 0.551294 0.892804 0.090 Uiso 0.239(17) 1 calc R U P B 2
H29D H 0.739878 0.486286 0.813208 0.090 Uiso 0.239(17) 1 calc R U P B 2
C30B C 0.666(3) 0.587(3) 0.784(2) 0.087(10) Uani 0.239(17) 1 d . U P B 2
H30C H 0.676660 0.643559 0.781301 0.105 Uiso 0.239(17) 1 calc R U P B 2
H30D H 0.637854 0.580446 0.825177 0.105 Uiso 0.239(17) 1 calc R U P B 2
C31 C 0.5662(3) 0.6281(3) 0.6548(3) 0.0841(13) Uani 1 1 d . . . . .
H31A H 0.529413 0.630629 0.685768 0.126 Uiso 1 1 calc R U . B 2
H31B H 0.537267 0.627860 0.588037 0.126 Uiso 1 1 calc R U . B 2
H31C H 0.600798 0.673342 0.672213 0.126 Uiso 1 1 calc R U . B 2
C32 C 0.5586(4) 0.4925(3) 0.6564(5) 0.125(2) Uani 1 1 d . . . . .
H32A H 0.587556 0.444133 0.678113 0.188 Uiso 1 1 calc R U . B 2
H32B H 0.531969 0.490834 0.589231 0.188 Uiso 1 1 calc R U . B 2
H32C H 0.519932 0.498641 0.684262 0.188 Uiso 1 1 calc R U . B 2
C33 C 0.9109(3) 0.2318(3) 0.6445(3) 0.0807(13) Uani 1 1 d . . . . .
H33A H 0.876224 0.245774 0.675779 0.121 Uiso 1 1 calc R U . A 1
H33B H 0.941009 0.277491 0.640675 0.121 Uiso 1 1 calc R U . A 1
H33C H 0.946699 0.190737 0.679141 0.121 Uiso 1 1 calc R U . A 1
C34 C 0.9180(3) 0.1838(3) 0.5086(3) 0.0973(18) Uani 1 1 d . . . . .
H34A H 0.949642 0.229076 0.507760 0.146 Uiso 1 1 calc R U . A 1
H34B H 0.887981 0.166827 0.445422 0.146 Uiso 1 1 calc R U . A 1
H34C H 0.952197 0.141534 0.542892 0.146 Uiso 1 1 calc R U . A 1
C35 C 0.8180(3) 0.1383(3) 0.5579(4) 0.1099(19) Uani 1 1 d . U . . .
H35A H 0.808707 0.144165 0.615432 0.132 Uiso 1 1 calc R U . A 1
H35B H 0.850757 0.091391 0.565564 0.132 Uiso 1 1 calc R U . A 1
C36 C 0.7425(5) 0.1210(4) 0.4849(6) 0.063(2) Uani 0.5 1 d . . P A .
H36A H 0.750802 0.109006 0.427756 0.075 Uiso 0.5 1 calc R U P C 1
H36B H 0.720689 0.073971 0.502228 0.075 Uiso 0.5 1 calc DR U P C 1
C37 C 0.6332(3) 0.1931(3) 0.5101(3) 0.0792(13) Uani 1 1 d . . . . .
H37A H 0.607126 0.143742 0.510782 0.119 Uiso 1 1 calc R U . A 1
H37B H 0.594274 0.231966 0.476284 0.119 Uiso 1 1 calc R U . A 1
H37C H 0.661421 0.210843 0.573413 0.119 Uiso 1 1 calc R U . A 1
C38 C 0.6442(4) 0.1502(4) 0.3779(5) 0.147(3) Uani 1 1 d . . . . .
H38A H 0.644906 0.093455 0.382165 0.220 Uiso 1 1 calc DR U . A 1
H38B H 0.668209 0.166402 0.335071 0.220 Uiso 1 1 calc R U . A 1
H38C H 0.590236 0.168738 0.355577 0.220 Uiso 1 1 calc R U . A 1
C36B C 0.7490(5) 0.1421(5) 0.5558(7) 0.072(2) Uani 0.5 1 d . U P . .
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'
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
_geom_angle_publ_flag
N1 Mg1 N4 105.46(10) . . ?
N1 Mg1 N2 82.94(10) . . ?
N4 Mg1 N2 93.00(10) . . ?
N1 Mg1 C19 114.22(15) . . ?
N4 Mg1 C19 124.22(16) . . ?
N2 Mg1 C19 128.31(15) . . ?
N1 Mg1 Mg2 95.17(8) . . ?
N4 Mg1 Mg2 47.01(7) . . ?
N2 Mg1 Mg2 46.00(8) . . ?
C19 Mg1 Mg2 149.92(13) . . ?
N2 Mg2 N3 109.71(11) . . ?
N2 Mg2 N4 96.06(11) . . ?
N3 Mg2 N4 84.27(10) . . ?
N2 Mg2 C23 129.68(13) . . ?
N3 Mg2 C23 103.37(13) . . ?
N4 Mg2 C23 124.49(14) . . ?
N2 Mg2 C13 115.80(10) . . ?
N3 Mg2 C13 27.15(9) . . ?
N4 Mg2 C13 58.02(9) . . ?
C23 Mg2 C13 111.04(13) . . ?
N2 Mg2 Mg1 48.22(8) . . ?
N3 Mg2 Mg1 99.45(8) . . ?
N4 Mg2 Mg1 47.84(8) . . ?
C23 Mg2 Mg1 154.98(12) . . ?
C13 Mg2 Mg1 85.26(7) . . ?
N2 Mg2 Na2 161.14(9) . . ?
N3 Mg2 Na2 52.62(7) . . ?
N4 Mg2 Na2 89.04(9) . . ?
C23 Mg2 Na2 58.49(11) . . ?
C13 Mg2 Na2 52.57(7) . . ?
Mg1 Mg2 Na2 133.52(5) . . ?
N8 Na1 N7 74.27(11) . . ?
N8 Na1 C2 96.61(12) . . ?
N7 Na1 C2 94.63(10) . . ?
N8 Na1 C13 135.09(11) . . ?
N7 Na1 C13 109.10(10) . . ?
C2 Na1 C13 126.71(10) . . ?
N8 Na1 C3 93.72(12) . . ?
N7 Na1 C3 122.76(10) . . ?
C2 Na1 C3 30.07(10) . . ?
C13 Na1 C3 117.17(10) . . ?
N8 Na1 N3 123.25(10) . . ?
N7 Na1 N3 136.18(9) . . ?
C2 Na1 N3 119.29(9) . . ?
C13 Na1 N3 28.55(8) . . ?
C3 Na1 N3 97.60(9) . . ?
N8 Na1 C1 124.01(11) . . ?
N7 Na1 C1 94.52(10) . . ?
C2 Na1 C1 28.43(10) . . ?
C13 Na1 C1 100.70(10) . . ?
C3 Na1 C1 46.70(10) . . ?
N3 Na1 C1 102.91(9) . . ?
N8 Na1 C12 110.27(11) . . ?
N7 Na1 C12 90.29(10) . . ?
C2 Na1 C12 152.99(11) . . ?
C13 Na1 C12 28.56(9) . . ?
C3 Na1 C12 143.98(10) . . ?
N3 Na1 C12 46.88(8) . . ?
C1 Na1 C12 124.74(10) . . ?
N8 Na1 C10 96.42(10) . . ?
N7 Na1 C10 128.82(10) . . ?
C2 Na1 C10 136.54(10) . . ?
C13 Na1 C10 45.28(9) . . ?
C3 Na1 C10 107.79(10) . . ?
N3 Na1 C10 27.56(8) . . ?
C1 Na1 C10 128.73(9) . . ?
C12 Na1 C10 45.04(9) . . ?
N8 Na1 C4 118.24(12) . . ?
N7 Na1 C4 138.01(10) . . ?
C2 Na1 C4 46.44(9) . . ?
C13 Na1 C4 89.71(9) . . ?
C3 Na1 C4 27.66(9) . . ?
N3 Na1 C4 73.55(8) . . ?
C1 Na1 C4 44.19(9) . . ?
C12 Na1 C4 117.48(9) . . ?
C10 Na1 C4 91.28(9) . . ?
N8 Na1 C11 89.12(11) . . ?
N7 Na1 C11 102.16(10) . . ?
C2 Na1 C11 163.18(10) . . ?
C13 Na1 C11 45.98(9) . . ?
C3 Na1 C11 134.04(10) . . ?
N3 Na1 C11 45.81(8) . . ?
C1 Na1 C11 146.10(10) . . ?
C12 Na1 C11 27.87(9) . . ?
C10 Na1 C11 26.66(9) . . ?
C4 Na1 C11 117.13(9) . . ?
N8 Na1 N1 138.84(11) . . ?
N7 Na1 N1 118.23(9) . . ?
C2 Na1 N1 46.19(8) . . ?
C13 Na1 N1 80.79(9) . . ?
C3 Na1 N1 45.62(9) . . ?
N3 Na1 N1 76.77(7) . . ?
C1 Na1 N1 26.88(8) . . ?
C12 Na1 N1 108.74(9) . . ?
C10 Na1 N1 101.87(8) . . ?
C4 Na1 N1 26.34(8) . . ?
C11 Na1 N1 122.01(9) . . ?
N3 Na2 C10 29.98(9) . . ?
N3 Na2 C13 29.24(8) . . ?
C10 Na2 C13 47.47(9) . . ?
N3 Na2 C11 48.27(9) . . ?
C10 Na2 C11 28.29(10) . . ?
C13 Na2 C11 46.92(9) . . ?
N3 Na2 C12 47.62(8) . . ?
C10 Na2 C12 46.61(10) . . ?
C13 Na2 C12 28.05(9) . . ?
C11 Na2 C12 28.27(9) . . ?
N3 Na2 Mg2 39.01(6) . . ?
C10 Na2 Mg2 64.76(7) . . ?
C13 Na2 Mg2 54.77(7) . . ?
C11 Na2 Mg2 87.25(8) . . ?
C12 Na2 Mg2 81.66(7) . . ?
C4 N1 C1 106.0(3) . . ?
C4 N1 Mg1 112.83(19) . . ?
C1 N1 Mg1 140.9(2) . . ?
C4 N1 Na1 74.38(16) . . ?
C1 N1 Na1 69.48(16) . . ?
Mg1 N1 Na1 124.76(11) . . ?
C5 N2 C6 111.8(3) . . ?
C5 N2 Mg2 108.1(2) . . ?
C6 N2 Mg2 120.6(2) . . ?
C5 N2 Mg1 109.48(18) . . ?
C6 N2 Mg1 118.4(2) . . ?
Mg2 N2 Mg1 85.78(10) . . ?
C13 N3 C10 105.9(2) . . ?
C13 N3 Mg2 108.64(18) . . ?
C10 N3 Mg2 139.1(2) . . ?
C13 N3 Na2 80.35(17) . . ?
C10 N3 Na2 76.49(17) . . ?
Mg2 N3 Na2 88.37(9) . . ?
C13 N3 Na1 72.42(15) . . ?
C10 N3 Na1 81.40(17) . . ?
Mg2 N3 Na1 129.70(12) . . ?
Na2 N3 Na1 138.39(10) . . ?
C15 N4 C14 111.6(2) . . ?
C15 N4 Mg2 119.8(2) . . ?
C14 N4 Mg2 108.52(18) . . ?
C15 N4 Mg1 120.5(2) . . ?
C14 N4 Mg1 108.4(2) . . ?
Mg2 N4 Mg1 85.15(10) . . ?
C2 C1 N1 111.2(3) . . ?
C2 C1 Na1 69.86(18) . . ?
N1 C1 Na1 83.64(17) . . ?
C2 C1 H1 123.8 . . ?
N1 C1 H1 123.8 . . ?
Na1 C1 H1 123.8 . . ?
C1 C2 C3 105.9(3) . . ?
C1 C2 Na1 81.71(18) . . ?
C3 C2 Na1 77.61(18) . . ?
C1 C2 H2 125.0 . . ?
C3 C2 H2 125.0 . . ?
Na1 C2 H2 125.0 . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 Na1 83.93(18) . . ?
C2 C3 Na1 72.32(17) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
Na1 C3 H3 125.2 . . ?
N1 C4 C3 110.5(3) . . ?
N1 C4 C5 120.6(3) . . ?
C3 C4 C5 128.9(3) . . ?
N1 C4 Na1 79.28(16) . . ?
C3 C4 Na1 68.41(17) . . ?
C5 C4 Na1 121.5(2) . . ?
N2 C5 C4 114.0(3) . . ?
N2 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C9 107.7(3) . . ?
N2 C6 C8 111.8(3) . . ?
C9 C6 C8 108.7(3) . . ?
N2 C6 C7 111.8(3) . . ?
C9 C6 C7 107.5(3) . . ?
C8 C6 C7 109.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N3 111.0(3) . . ?
C11 C10 Na2 83.3(2) . . ?
N3 C10 Na2 73.53(16) . . ?
C11 C10 Na1 78.1(2) . . ?
N3 C10 Na1 71.04(16) . . ?
Na2 C10 Na1 130.26(12) . . ?
C11 C10 H10 124.5 . . ?
N3 C10 H10 124.5 . . ?
Na2 C10 H10 110.7 . . ?
Na1 C10 H10 117.9 . . ?
C10 C11 C12 106.2(3) . . ?
C10 C11 Na2 68.44(18) . . ?
C12 C11 Na2 77.54(18) . . ?
C10 C11 Na1 75.22(19) . . ?
C12 C11 Na1 70.81(18) . . ?
Na2 C11 Na1 121.77(12) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 H11 126.9 . . ?
Na2 C11 H11 119.1 . . ?
Na1 C11 H11 119.1 . . ?
C13 C12 C11 107.0(3) . . ?
C13 C12 Na1 71.20(17) . . ?
C11 C12 Na1 81.31(19) . . ?
C13 C12 Na2 70.41(17) . . ?
C11 C12 Na2 74.19(19) . . ?
Na1 C12 Na2 125.11(12) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
Na1 C12 H12 113.4 . . ?
Na2 C12 H12 120.7 . . ?
N3 C13 C12 109.9(3) . . ?
N3 C13 C14 119.2(3) . . ?
C12 C13 C14 130.7(3) . . ?
N3 C13 Na1 79.03(15) . . ?
C12 C13 Na1 80.23(17) . . ?
C14 C13 Na1 103.73(19) . . ?
N3 C13 Na2 70.41(16) . . ?
C12 C13 Na2 81.55(19) . . ?
C14 C13 Na2 118.27(19) . . ?
Na1 C13 Na2 136.20(12) . . ?
N3 C13 Mg2 44.20(13) . . ?
C12 C13 Mg2 148.3(2) . . ?
C14 C13 Mg2 78.96(16) . . ?
Na1 C13 Mg2 105.93(10) . . ?
Na2 C13 Mg2 72.66(8) . . ?
N4 C14 C13 112.9(2) . . ?
N4 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 C18 107.8(3) . . ?
N4 C15 C16 112.0(3) . . ?
C18 C15 C16 107.8(3) . . ?
N4 C15 C17 111.3(3) . . ?
C18 C15 C17 107.6(3) . . ?
C16 C15 C17 110.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Mg1 128.6(3) . . ?
C20 C19 H19A 105.1 . . ?
Mg1 C19 H19A 105.1 . . ?
C20 C19 H19B 105.1 . . ?
Mg1 C19 H19B 105.1 . . ?
H19A C19 H19B 105.9 . . ?
C19 C20 C21 116.4(5) . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C20 112.7(5) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Mg2 124.8(3) . . ?
C24 C23 H23A 106.1 . . ?
Mg2 C23 H23A 106.1 . . ?
C24 C23 H23B 106.1 . . ?
Mg2 C23 H23B 106.1 . . ?
H23A C23 H23B 106.3 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C24 112.4(4) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 N7 C34 108.1(4) . . ?
C33 N7 C35 109.7(4) . . ?
C34 N7 C35 111.6(4) . . ?
C33 N7 Na1 113.6(2) . . ?
C34 N7 Na1 111.5(2) . . ?
C35 N7 Na1 102.2(3) . . ?
C38 N8 C37 107.1(4) . . ?
C38 N8 C36 90.1(5) . . ?
C37 N8 C36 125.6(5) . . ?
C38 N8 Na1 111.3(3) . . ?
C37 N8 Na1 115.2(3) . . ?
C36 N8 Na1 104.5(3) . . ?
C30A C29A H29A 107.8 . . ?
C30A C29A H29B 109.7 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A H30A 109.1 . . ?
C29A C30A H30B 110.2 . . ?
H30A C30A H30B 107.9 . . ?
C29B N5 C28 78.7(10) . . ?
C29B N5 C27 130.3(10) . . ?
C28 N5 C27 109.1(5) . . ?
C32 N6 C31 107.4(4) . . ?
C32 N6 C30B 128.6(16) . . ?
C31 N6 C30B 95.8(14) . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29B C30B 102(2) . . ?
N5 C29B H29C 111.5 . . ?
C30B C29B H29C 111.5 . . ?
N5 C29B H29D 111.5 . . ?
C30B C29B H29D 111.5 . . ?
H29C C29B H29D 109.3 . . ?
C29B C30B N6 113(3) . . ?
C29B C30B H30C 109.0 . . ?
N6 C30B H30C 109.0 . . ?
C29B C30B H30D 109.0 . . ?
N6 C30B H30D 109.0 . . ?
H30C C30B H30D 107.8 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 122.1(5) . . ?
N7 C35 H35A 106.8 . . ?
C36 C35 H35A 106.8 . . ?
N7 C35 H35B 106.8 . . ?
C36 C35 H35B 106.8 . . ?
H35A C35 H35B 106.7 . . ?
N8 C36 C35 114.3(6) . . ?
N8 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
N8 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.081(3) . ?
Mg1 N4 2.158(3) . ?
Mg1 N2 2.170(3) . ?
Mg1 C19 2.170(4) . ?
Mg1 Mg2 2.9014(15) . ?
Mg2 N2 2.093(3) . ?
Mg2 N3 2.098(3) . ?
Mg2 N4 2.130(3) . ?
Mg2 C23 2.176(4) . ?
Mg2 C13 2.852(3) . ?
Mg2 Na2 3.3325(18) . ?
Na1 N8 2.520(3) . ?
Na1 N7 2.585(3) . ?
Na1 C2 2.699(3) . ?
Na1 C13 2.740(3) . ?
Na1 C3 2.767(3) . ?
Na1 N3 2.821(3) . ?
Na1 C1 2.845(3) . ?
Na1 C12 2.852(3) . ?
Na1 C10 2.950(3) . ?
Na1 C4 2.959(3) . ?
Na1 C11 2.985(4) . ?
Na1 N1 3.019(3) . ?
Na2 N3 2.649(3) . ?
Na2 C10 2.686(3) . ?
Na2 C13 2.772(3) . ?
Na2 C11 2.868(3) . ?
Na2 C12 2.911(3) . ?
N1 C4 1.363(4) . ?
N1 C1 1.374(4) . ?
N2 C5 1.479(4) . ?
N2 C6 1.488(4) . ?
N3 C13 1.374(4) . ?
N3 C10 1.380(4) . ?
N4 C15 1.485(4) . ?
N4 C14 1.487(4) . ?
C1 C2 1.369(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.419(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.381(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.515(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.527(5) . ?
C6 C8 1.538(5) . ?
C6 C7 1.547(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.508(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.525(5) . ?
C15 C16 1.529(6) . ?
C15 C17 1.538(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.469(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.575(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.371(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.502(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N7 C33 1.445(5) . ?
N7 C34 1.448(5) . ?
N7 C35 1.456(6) . ?
N8 C38 1.421(7) . ?
N8 C37 1.424(5) . ?
N8 C36 1.428(8) . ?
C29A C30A 1.490(18) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
N5 C29B 1.36(2) . ?
N5 C28 1.434(7) . ?
N5 C27 1.438(6) . ?
N6 C32 1.451(7) . ?
N6 C31 1.451(6) . ?
N6 C30B 1.61(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29B C30B 1.58(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.461(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14^a H14B^a N1^a 0.99 2.69 3.320(4) 122.2 . yes
C14^a H14B^a N1^a 0.99 2.69 3.320(4) 122.2 . yes
C14^a H14B^a N1^a 0.99 2.69 3.320(4) 122.2 . yes
C14^a H14B^a N1^a 0.99 2.69 3.320(4) 122.2 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.5(3) . . . . ?
Mg1 N1 C1 C2 -174.2(3) . . . . ?
Na1 N1 C1 C2 65.5(2) . . . . ?
C4 N1 C1 Na1 -66.0(2) . . . . ?
Mg1 N1 C1 Na1 120.3(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
Na1 C1 C2 C3 74.5(2) . . . . ?
N1 C1 C2 Na1 -74.4(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
Na1 C2 C3 C4 77.9(2) . . . . ?
C1 C2 C3 Na1 -77.5(2) . . . . ?
C1 N1 C4 C3 0.8(3) . . . . ?
Mg1 N1 C4 C3 176.4(2) . . . . ?
Na1 N1 C4 C3 -61.9(2) . . . . ?
C1 N1 C4 C5 -176.9(3) . . . . ?
Mg1 N1 C4 C5 -1.2(4) . . . . ?
Na1 N1 C4 C5 120.4(3) . . . . ?
C1 N1 C4 Na1 62.7(2) . . . . ?
Mg1 N1 C4 Na1 -121.64(15) . . . . ?
C2 C3 C4 N1 -0.7(4) . . . . ?
Na1 C3 C4 N1 68.8(2) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
Na1 C3 C4 C5 -113.8(3) . . . . ?
C2 C3 C4 Na1 -69.5(2) . . . . ?
C6 N2 C5 C4 136.9(3) . . . . ?
Mg2 N2 C5 C4 -88.2(3) . . . . ?
Mg1 N2 C5 C4 3.8(3) . . . . ?
N1 C4 C5 N2 -1.9(4) . . . . ?
C3 C4 C5 N2 -179.0(3) . . . . ?
Na1 C4 C5 N2 94.4(3) . . . . ?
C5 N2 C6 C9 176.4(3) . . . . ?
Mg2 N2 C6 C9 47.8(3) . . . . ?
Mg1 N2 C6 C9 -55.0(3) . . . . ?
C5 N2 C6 C8 57.1(4) . . . . ?
Mg2 N2 C6 C8 -71.5(3) . . . . ?
Mg1 N2 C6 C8 -174.3(2) . . . . ?
C5 N2 C6 C7 -65.8(4) . . . . ?
Mg2 N2 C6 C7 165.7(3) . . . . ?
Mg1 N2 C6 C7 62.8(4) . . . . ?
C13 N3 C10 C11 -0.2(3) . . . . ?
Mg2 N3 C10 C11 -147.1(3) . . . . ?
Na2 N3 C10 C11 -75.9(2) . . . . ?
Na1 N3 C10 C11 68.6(2) . . . . ?
C13 N3 C10 Na2 75.65(19) . . . . ?
Mg2 N3 C10 Na2 -71.2(3) . . . . ?
Na1 N3 C10 Na2 144.49(9) . . . . ?
C13 N3 C10 Na1 -68.85(18) . . . . ?
Mg2 N3 C10 Na1 144.3(3) . . . . ?
Na2 N3 C10 Na1 -144.49(9) . . . . ?
N3 C10 C11 C12 0.3(4) . . . . ?
Na2 C10 C11 C12 -69.1(2) . . . . ?
Na1 C10 C11 C12 64.5(2) . . . . ?
N3 C10 C11 Na2 69.5(2) . . . . ?
Na1 C10 C11 Na2 133.61(10) . . . . ?
N3 C10 C11 Na1 -64.1(2) . . . . ?
Na2 C10 C11 Na1 -133.61(10) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
Na2 C11 C12 C13 -63.2(2) . . . . ?
Na1 C11 C12 C13 67.2(2) . . . . ?
C10 C11 C12 Na1 -67.5(2) . . . . ?
Na2 C11 C12 Na1 -130.38(9) . . . . ?
C10 C11 C12 Na2 62.9(2) . . . . ?
Na1 C11 C12 Na2 130.38(9) . . . . ?
C10 N3 C13 C12 0.0(3) . . . . ?
Mg2 N3 C13 C12 157.8(2) . . . . ?
Na2 N3 C13 C12 72.9(2) . . . . ?
Na1 N3 C13 C12 -75.3(2) . . . . ?
C10 N3 C13 C14 175.0(3) . . . . ?
Mg2 N3 C13 C14 -27.2(3) . . . . ?
Na2 N3 C13 C14 -112.2(2) . . . . ?
Na1 N3 C13 C14 99.7(3) . . . . ?
C10 N3 C13 Na1 75.3(2) . . . . ?
Mg2 N3 C13 Na1 -126.89(13) . . . . ?
Na2 N3 C13 Na1 148.15(9) . . . . ?
C10 N3 C13 Na2 -72.84(19) . . . . ?
Mg2 N3 C13 Na2 84.96(13) . . . . ?
Na1 N3 C13 Na2 -148.15(9) . . . . ?
C10 N3 C13 Mg2 -157.8(3) . . . . ?
Na2 N3 C13 Mg2 -84.96(13) . . . . ?
Na1 N3 C13 Mg2 126.89(13) . . . . ?
C11 C12 C13 N3 0.2(3) . . . . ?
Na1 C12 C13 N3 74.5(2) . . . . ?
Na2 C12 C13 N3 -65.5(2) . . . . ?
C11 C12 C13 C14 -174.0(3) . . . . ?
Na1 C12 C13 C14 -99.8(3) . . . . ?
Na2 C12 C13 C14 120.2(3) . . . . ?
C11 C12 C13 Na1 -74.3(2) . . . . ?
Na2 C12 C13 Na1 -140.00(9) . . . . ?
C11 C12 C13 Na2 65.7(2) . . . . ?
Na1 C12 C13 Na2 140.00(9) . . . . ?
C11 C12 C13 Mg2 30.3(5) . . . . ?
Na1 C12 C13 Mg2 104.6(4) . . . . ?
Na2 C12 C13 Mg2 -35.4(3) . . . . ?
C15 N4 C14 C13 120.2(3) . . . . ?
Mg2 N4 C14 C13 -13.9(3) . . . . ?
Mg1 N4 C14 C13 -104.9(3) . . . . ?
N3 C13 C14 N4 28.9(4) . . . . ?
C12 C13 C14 N4 -157.3(3) . . . . ?
Na1 C13 C14 N4 113.9(2) . . . . ?
Na2 C13 C14 N4 -53.3(3) . . . . ?
Mg2 C13 C14 N4 10.0(2) . . . . ?
C14 N4 C15 C18 -178.0(3) . . . . ?
Mg2 N4 C15 C18 -49.7(4) . . . . ?
Mg1 N4 C15 C18 53.2(4) . . . . ?
C14 N4 C15 C16 -59.7(4) . . . . ?
Mg2 N4 C15 C16 68.7(3) . . . . ?
Mg1 N4 C15 C16 171.6(2) . . . . ?
C14 N4 C15 C17 64.2(4) . . . . ?
Mg2 N4 C15 C17 -167.4(3) . . . . ?
Mg1 N4 C15 C17 -64.5(4) . . . . ?
Mg1 C19 C20 C21 -175.6(4) . . . . ?
C19 C20 C21 C22 66.0(8) . . . . ?
Mg2 C23 C24 C25 170.1(3) . . . . ?
C23 C24 C25 C26 175.9(4) . . . . ?
C28 N5 C29B C30B -167(2) . . . . ?
C27 N5 C29B C30B 87(2) . . . . ?
N5 C29B C30B N6 76(3) . . . . ?
C32 N6 C30B C29B 85(3) . . . . ?
C31 N6 C30B C29B -157(3) . . . . ?
C33 N7 C35 C36 150.2(7) . . . . ?
C34 N7 C35 C36 -90.0(7) . . . . ?
Na1 N7 C35 C36 29.3(7) . . . . ?
C38 N8 C36 C35 159.5(6) . . . . ?
C37 N8 C36 C35 -89.2(7) . . . . ?
Na1 N8 C36 C35 47.4(7) . . . . ?
N7 C35 C36 N8 -58.5(10) . . . . ?
