# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_150427b-15_a
_database_code_depnum_ccdc_archive 'CCDC 1949195'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Guo'
;Shanxi University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H60 Li2 Mg N4 O4'
_chemical_formula_weight         627.05

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'
Li Li -0.0003 0.0001 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.586(2)
_cell_length_b                   11.7778(12)
_cell_length_c                   17.703(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.618(2)
_cell_angle_gamma                90
_cell_volume                     3779.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7687
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      28.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27282
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3320
_reflns_number_gt                1785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+24.1917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3320
_refine_ls_number_parameters     207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.17929(17) 0.250000 0.0403(5) Uani 1 2 d S T P . .
Li1 Li 0.0801(4) 0.2620(7) 0.1864(5) 0.0511(18) Uani 1 1 d . . . . .
O1 O 0.10608(19) 0.2994(3) 0.1018(2) 0.0730(11) Uani 1 1 d . U . . .
O2 O 0.12016(17) 0.3882(3) 0.2721(2) 0.0627(9) Uani 1 1 d . . . . .
N1 N -0.03937(18) 0.2519(3) 0.1203(2) 0.0406(8) Uani 1 1 d . . . . .
N2 N 0.06881(19) 0.1053(3) 0.2245(2) 0.0432(9) Uani 1 1 d . . . . .
C1 C -0.0950(2) 0.3228(4) 0.0534(3) 0.0470(11) Uani 1 1 d . . . . .
H1 H -0.109416 0.391224 0.066776 0.056 Uiso 1 1 calc R U . . .
C2 C -0.1265(3) 0.2808(4) -0.0346(3) 0.0598(14) Uani 1 1 d . . . . .
H2 H -0.165835 0.313914 -0.092290 0.072 Uiso 1 1 calc R U . . .
C3 C -0.0895(3) 0.1792(4) -0.0237(3) 0.0603(13) Uani 1 1 d . . . . .
H3 H -0.099140 0.130462 -0.072693 0.072 Uiso 1 1 calc R U . . .
C4 C -0.0372(2) 0.1638(4) 0.0703(3) 0.0439(11) Uani 1 1 d . . . . .
C5 C 0.0187(3) 0.0706(4) 0.1248(3) 0.0510(12) Uani 1 1 d . . . . .
H5A H -0.006553 -0.001100 0.119093 0.061 Uiso 1 1 calc R U . . .
H5B H 0.047168 0.057861 0.099454 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1304(3) 0.0270(4) 0.2858(3) 0.0544(12) Uani 1 1 d . . . . .
C7 C 0.1855(3) 0.0271(5) 0.2619(3) 0.0704(15) Uani 1 1 d . . . . .
H7A H 0.160055 0.005777 0.195827 0.106 Uiso 1 1 calc R U . . .
H7B H 0.225007 -0.027608 0.302306 0.106 Uiso 1 1 calc R U . . .
H7C H 0.206761 0.103150 0.272453 0.106 Uiso 1 1 calc R U . . .
C8 C 0.1705(3) 0.0707(5) 0.3863(3) 0.0721(16) Uani 1 1 d . . . . .
H8A H 0.184289 0.150365 0.389179 0.108 Uiso 1 1 calc R U . . .
H8B H 0.214977 0.025297 0.428686 0.108 Uiso 1 1 calc R U . . .
H8C H 0.137897 0.064644 0.405477 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1050(3) -0.0951(4) 0.2809(4) 0.0820(18) Uani 1 1 d . . . . .
H9A H 0.069083 -0.095898 0.294983 0.123 Uiso 1 1 calc R U . . .
H9B H 0.147601 -0.141969 0.327027 0.123 Uiso 1 1 calc R U . . .
H9C H 0.082012 -0.125557 0.217602 0.123 Uiso 1 1 calc R U . . .
C10 C 0.1609(4) 0.2551(7) 0.0986(4) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.163423 0.171821 0.107700 0.134 Uiso 1 1 calc R U . . .
H10B H 0.209033 0.287845 0.150166 0.134 Uiso 1 1 calc R U . . .
C11 C 0.1466(4) 0.2802(8) 0.0098(4) 0.138(4) Uani 1 1 d . . . . .
H11A H 0.155141 0.212465 -0.015695 0.166 Uiso 1 1 calc R U . . .
H11B H 0.178645 0.342675 0.016212 0.166 Uiso 1 1 calc R U . . .
C12 C 0.0689(4) 0.3138(7) -0.0512(4) 0.103(2) Uani 1 1 d . . . . .
H12A H 0.036590 0.247691 -0.085484 0.123 Uiso 1 1 calc R U . . .
H12B H 0.060011 0.372093 -0.097220 0.123 Uiso 1 1 calc R U . . .
C13 C 0.0562(4) 0.3612(6) 0.0168(5) 0.105(2) Uani 1 1 d . U . . .
H13A H 0.067217 0.443496 0.026624 0.125 Uiso 1 1 calc R U . . .
H13B H 0.004534 0.349079 -0.006351 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1977(3) 0.4015(5) 0.3450(3) 0.0711(15) Uani 1 1 d . . . . .
H14A H 0.226865 0.367871 0.325528 0.085 Uiso 1 1 calc R U . . .
H14B H 0.211890 0.364099 0.403721 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2102(4) 0.5255(6) 0.3590(5) 0.111(3) Uani 1 1 d . . . . .
H15A H 0.209543 0.551344 0.411712 0.133 Uiso 1 1 calc R U . . .
H15B H 0.258290 0.545936 0.372894 0.133 Uiso 1 1 calc R U . . .
C16 C 0.1500(5) 0.5765(6) 0.2711(6) 0.144(3) Uani 1 1 d . . . . .
H16A H 0.162174 0.582296 0.225946 0.172 Uiso 1 1 calc R U . . .
H16B H 0.138134 0.653113 0.281635 0.172 Uiso 1 1 calc R U . . .
C17 C 0.0884(4) 0.4969(5) 0.2369(5) 0.100(2) Uani 1 1 d . . . . .
H17A H 0.059622 0.519823 0.260055 0.120 Uiso 1 1 calc R U . . .
H17B H 0.054996 0.496068 0.167214 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.053(3) 2 ?
Mg1 N2 2.053(3) . ?
Mg1 N1 2.088(3) . ?
Mg1 N1 2.088(3) 2 ?
Mg1 C4 2.769(4) 2 ?
Mg1 C4 2.769(4) . ?
Mg1 C5 2.802(4) 2 ?
Mg1 Li1 2.814(8) . ?
Mg1 Li1 2.814(8) 2 ?
Li1 O2 1.922(8) . ?
Li1 O1 1.956(8) . ?
Li1 N2 2.032(8) . ?
Li1 N1 2.213(8) . ?
Li1 C4 2.467(9) . ?
O1 C10 1.375(6) . ?
O1 C13 1.429(6) . ?
O2 C17 1.418(6) . ?
O2 C14 1.435(5) . ?
N1 C1 1.380(5) . ?
N1 C4 1.382(5) . ?
N2 C6 1.470(5) . ?
N2 C5 1.477(5) . ?
C1 C2 1.362(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.525(6) . ?
C6 C9 1.532(7) . ?
C6 C7 1.536(6) . ?
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 1.435(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.463(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.481(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.452(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.476(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
N2 Mg1 N2 129.8(2) 2 . ?
N2 Mg1 N1 122.27(13) 2 . ?
N2 Mg1 N1 79.26(12) . . ?
N2 Mg1 N1 79.26(12) 2 2 ?
N2 Mg1 N1 122.27(13) . 2 ?
N1 Mg1 N1 131.6(2) . 2 ?
N2 Mg1 C4 58.04(12) 2 2 ?
N2 Mg1 C4 118.26(13) . 2 ?
N1 Mg1 C4 158.24(15) . 2 ?
N1 Mg1 C4 28.98(13) 2 2 ?
N2 Mg1 C4 118.26(13) 2 . ?
N2 Mg1 C4 58.04(12) . . ?
N1 Mg1 C4 28.98(13) . . ?
N1 Mg1 C4 158.24(15) 2 . ?
C4 Mg1 C4 172.5(2) 2 . ?
N2 Mg1 C5 30.78(12) 2 2 ?
N2 Mg1 C5 118.12(15) . 2 ?
N1 Mg1 C5 153.00(13) . 2 ?
N1 Mg1 C5 58.89(12) 2 2 ?
C4 Mg1 C5 31.45(12) 2 2 ?
C4 Mg1 C5 142.46(14) . 2 ?
N2 Mg1 Li1 170.56(18) 2 . ?
N2 Mg1 Li1 46.16(18) . . ?
N1 Mg1 Li1 51.09(17) . . ?
N1 Mg1 Li1 110.16(18) 2 . ?
C4 Mg1 Li1 130.93(17) 2 . ?
C4 Mg1 Li1 52.44(17) . . ?
C5 Mg1 Li1 155.67(17) 2 . ?
N2 Mg1 Li1 46.16(18) 2 2 ?
N2 Mg1 Li1 170.56(18) . 2 ?
N1 Mg1 Li1 110.16(18) . 2 ?
N1 Mg1 Li1 51.08(17) 2 2 ?
C4 Mg1 Li1 52.44(17) 2 2 ?
C4 Mg1 Li1 130.93(17) . 2 ?
C5 Mg1 Li1 53.50(18) 2 2 ?
Li1 Mg1 Li1 139.5(3) . 2 ?
O2 Li1 O1 102.5(4) . . ?
O2 Li1 N2 122.2(4) . . ?
O1 Li1 N2 127.8(4) . . ?
O2 Li1 N1 108.1(4) . . ?
O1 Li1 N1 115.8(4) . . ?
N2 Li1 N1 76.8(3) . . ?
O2 Li1 C4 141.8(4) . . ?
O1 Li1 C4 97.6(3) . . ?
N2 Li1 C4 64.3(3) . . ?
N1 Li1 C4 33.81(17) . . ?
O2 Li1 Mg1 93.7(3) . . ?
O1 Li1 Mg1 160.4(4) . . ?
N2 Li1 Mg1 46.76(18) . . ?
N1 Li1 Mg1 47.24(17) . . ?
C4 Li1 Mg1 62.8(2) . . ?
C10 O1 C13 108.2(4) . . ?
C10 O1 Li1 129.4(4) . . ?
C13 O1 Li1 120.9(4) . . ?
C17 O2 C14 108.9(4) . . ?
C17 O2 Li1 118.3(4) . . ?
C14 O2 Li1 122.7(4) . . ?
C1 N1 C4 105.5(3) . . ?
C1 N1 Mg1 139.8(3) . . ?
C4 N1 Mg1 104.0(2) . . ?
C1 N1 Li1 128.4(3) . . ?
C4 N1 Li1 83.2(3) . . ?
Mg1 N1 Li1 81.7(2) . . ?
C6 N2 C5 114.9(3) . . ?
C6 N2 Li1 124.3(4) . . ?
C5 N2 Li1 90.8(3) . . ?
C6 N2 Mg1 127.6(3) . . ?
C5 N2 Mg1 103.9(3) . . ?
Li1 N2 Mg1 87.1(3) . . ?
C2 C1 N1 110.4(4) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C1 C2 C3 106.9(4) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 N1 110.3(4) . . ?
C3 C4 C5 131.5(4) . . ?
N1 C4 C5 118.2(3) . . ?
C3 C4 Li1 132.3(4) . . ?
N1 C4 Li1 63.0(3) . . ?
C5 C4 Li1 74.6(3) . . ?
C3 C4 Mg1 147.6(3) . . ?
N1 C4 Mg1 47.04(18) . . ?
C5 C4 Mg1 75.5(2) . . ?
Li1 C4 Mg1 64.72(19) . . ?
N2 C5 C4 108.3(3) . . ?
N2 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C8 106.9(4) . . ?
N2 C6 C9 113.0(4) . . ?
C8 C6 C9 109.0(4) . . ?
N2 C6 C7 111.2(4) . . ?
C8 C6 C7 107.8(4) . . ?
C9 C6 C7 108.8(4) . . ?
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 . . ?
O1 C10 C11 110.4(5) . . ?
O1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 104.5(5) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C11 C12 C13 103.2(5) . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
O1 C13 C12 104.3(5) . . ?
O1 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O2 C14 C15 105.4(5) . . ?
O2 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
O2 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C16 C15 C14 105.4(5) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 103.2(6) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
O2 C17 C16 106.7(5) . . ?
O2 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?

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 0.1(5) . . . . ?
Mg1 N1 C1 C2 -135.7(4) . . . . ?
Li1 N1 C1 C2 93.7(5) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 N1 0.1(6) . . . . ?
C2 C3 C4 C5 179.6(5) . . . . ?
C2 C3 C4 Li1 -71.4(6) . . . . ?
C2 C3 C4 Mg1 39.5(8) . . . . ?
C1 N1 C4 C3 -0.1(5) . . . . ?
Mg1 N1 C4 C3 152.2(3) . . . . ?
Li1 N1 C4 C3 -128.1(4) . . . . ?
C1 N1 C4 C5 -179.7(4) . . . . ?
Mg1 N1 C4 C5 -27.3(4) . . . . ?
Li1 N1 C4 C5 52.3(4) . . . . ?
C1 N1 C4 Li1 128.0(4) . . . . ?
Mg1 N1 C4 Li1 -79.6(2) . . . . ?
C1 N1 C4 Mg1 -152.4(4) . . . . ?
Li1 N1 C4 Mg1 79.6(2) . . . . ?
C6 N2 C5 C4 -175.4(4) . . . . ?
Li1 N2 C5 C4 -46.5(4) . . . . ?
Mg1 N2 C5 C4 40.7(4) . . . . ?
C3 C4 C5 N2 171.8(5) . . . . ?
N1 C4 C5 N2 -8.7(5) . . . . ?
Li1 C4 C5 N2 38.3(3) . . . . ?
Mg1 C4 C5 N2 -29.0(3) . . . . ?
C5 N2 C6 C8 -174.2(4) . . . . ?
Li1 N2 C6 C8 76.2(5) . . . . ?
Mg1 N2 C6 C8 -40.5(5) . . . . ?
C5 N2 C6 C9 -54.4(5) . . . . ?
Li1 N2 C6 C9 -164.0(4) . . . . ?
Mg1 N2 C6 C9 79.4(5) . . . . ?
C5 N2 C6 C7 68.3(5) . . . . ?
Li1 N2 C6 C7 -41.2(5) . . . . ?
Mg1 N2 C6 C7 -157.9(3) . . . . ?
C13 O1 C10 C11 -3.5(9) . . . . ?
Li1 O1 C10 C11 162.3(6) . . . . ?
O1 C10 C11 C12 -16.0(10) . . . . ?
C10 C11 C12 C13 27.8(9) . . . . ?
C10 O1 C13 C12 21.1(7) . . . . ?
Li1 O1 C13 C12 -146.2(5) . . . . ?
C11 C12 C13 O1 -30.1(8) . . . . ?
C17 O2 C14 C15 5.6(6) . . . . ?
Li1 O2 C14 C15 150.3(5) . . . . ?
O2 C14 C15 C16 -23.9(8) . . . . ?
C14 C15 C16 C17 32.1(9) . . . . ?
C14 O2 C17 C16 14.6(7) . . . . ?
Li1 O2 C17 C16 -131.9(6) . . . . ?
C15 C16 C17 O2 -29.0(9) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_171228a_0m
_database_code_depnum_ccdc_archive 'CCDC 1949200'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Guo'
;Shanxi University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Br O2'
_chemical_formula_weight         291.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2096(12)
_cell_length_b                   8.2608(12)
_cell_length_c                   9.3910(13)
_cell_angle_alpha                76.231(6)
_cell_angle_beta                 81.102(5)
_cell_angle_gamma                84.399(5)
_cell_volume                     609.90(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6485
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.99


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.356
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9515
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2107
_reflns_number_gt                1771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2107
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.19020(5) 0.82660(6) 0.94468(5) 0.0638(3) Uani 1 1 d . . . . .
O2 O 0.6865(3) 1.0199(3) 0.7171(3) 0.0438(6) Uani 1 1 d . . . . .
O1 O 0.5783(3) 1.1890(4) 0.5270(3) 0.0598(8) Uani 1 1 d . . . . .
C7 C 0.6955(4) 1.1390(4) 0.5909(4) 0.0391(8) Uani 1 1 d . . . . .
C14 C 0.4026(4) 0.7581(4) 1.0021(4) 0.0397(8) Uani 1 1 d . . . . .
C10 C 0.6943(4) 0.7695(5) 0.9624(4) 0.0466(9) Uani 1 1 d . . . . .
H10 H 0.790708 0.811237 0.905713 0.056 Uiso 1 1 calc R U . . .
C1 C 0.8639(4) 1.1979(4) 0.5438(4) 0.0381(8) Uani 1 1 d . . . . .
C9 C 0.5423(4) 0.8260(4) 0.9143(4) 0.0384(8) Uani 1 1 d . . . . .
C8 C 0.5272(4) 0.9565(5) 0.7734(4) 0.0426(8) Uani 1 1 d . . . . .
H8A H 0.488975 0.907523 0.701310 0.051 Uiso 1 1 calc R U . . .
H8B H 0.448059 1.046341 0.793056 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8973(5) 1.3058(5) 0.4066(4) 0.0498(9) Uani 1 1 d . . . . .
H2 H 0.813904 1.340385 0.347294 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5628(5) 0.5879(5) 1.1785(5) 0.0589(11) Uani 1 1 d . . . . .
H12 H 0.569860 0.508685 1.266529 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9904(4) 1.1481(5) 0.6290(4) 0.0499(10) Uani 1 1 d . . . . .
H6 H 0.970413 1.075399 0.721151 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7034(5) 0.6518(5) 1.0937(5) 0.0565(10) Uani 1 1 d . . . . .
H11 H 0.805727 0.615691 1.124670 0.068 Uiso 1 1 calc R U . . .
C3 C 1.0521(5) 1.3618(6) 0.3578(5) 0.0628(12) Uani 1 1 d . . . . .
H3 H 1.072807 1.434104 0.265531 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4104(5) 0.6415(5) 1.1330(4) 0.0521(10) Uani 1 1 d . . . . .
H13 H 0.314440 0.599229 1.190134 0.063 Uiso 1 1 calc R U . . .
C5 C 1.1460(5) 1.2047(5) 0.5791(5) 0.0591(11) Uani 1 1 d . . . . .
H5 H 1.230229 1.169761 0.637376 0.071 Uiso 1 1 calc R U . . .
C4 C 1.1770(5) 1.3128(5) 0.4432(5) 0.0591(11) Uani 1 1 d . . . . .
H4 H 1.281669 1.352156 0.409691 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C14 1.898(3) . ?
O2 C7 1.345(4) . ?
O2 C8 1.433(4) . ?
O1 C7 1.200(4) . ?
C7 C1 1.478(5) . ?
C14 C13 1.375(5) . ?
C14 C9 1.386(5) . ?
C10 C11 1.383(5) . ?
C10 C9 1.393(5) . ?
C1 C6 1.380(5) . ?
C1 C2 1.386(5) . ?
C9 C8 1.508(5) . ?
C2 C3 1.369(5) . ?
C12 C11 1.371(6) . ?
C12 C13 1.382(5) . ?
C6 C5 1.377(5) . ?
C3 C4 1.370(6) . ?
C5 C4 1.375(5) . ?

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
C7 O2 C8 116.2(2) . . ?
O1 C7 O2 122.6(3) . . ?
O1 C7 C1 125.5(3) . . ?
O2 C7 C1 111.9(3) . . ?
C13 C14 C9 122.4(3) . . ?
C13 C14 Br1 117.4(3) . . ?
C9 C14 Br1 120.2(3) . . ?
C11 C10 C9 120.7(3) . . ?
C6 C1 C2 118.4(3) . . ?
C6 C1 C7 123.0(3) . . ?
C2 C1 C7 118.6(3) . . ?
C14 C9 C10 117.3(3) . . ?
C14 C9 C8 120.5(3) . . ?
C10 C9 C8 122.2(3) . . ?
O2 C8 C9 108.2(3) . . ?
C3 C2 C1 120.5(3) . . ?
C11 C12 C13 119.9(4) . . ?
C5 C6 C1 120.8(3) . . ?
C12 C11 C10 120.6(4) . . ?
C2 C3 C4 120.9(4) . . ?
C14 C13 C12 119.2(4) . . ?
C4 C5 C6 120.2(4) . . ?
C3 C4 C5 119.3(4) . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_161101a
_database_code_depnum_ccdc_archive 'CCDC 1949197'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Guo'
;Shanxi University
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H77 Mg2 N8 Na2'
_chemical_formula_weight         740.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   18.5707(7)
_cell_length_b                   17.2230(6)
_cell_length_c                   15.7369(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.5610(10)
_cell_angle_gamma                90
_cell_volume                     4648.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34123
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8183
_reflns_number_gt                6002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+5.3677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8183
_refine_ls_number_parameters     495
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20190111a_0m
_database_code_depnum_ccdc_archive 'CCDC 1949201'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Guo'
;Shanxi University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Br N O4'
_chemical_formula_weight         336.14

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1524(7)
_cell_length_b                   9.2277(10)
_cell_length_c                   10.9410(11)
_cell_angle_alpha                76.639(4)
_cell_angle_beta                 70.963(4)
_cell_angle_gamma                77.997(3)
_cell_volume                     657.20(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_max      34.75
_cell_measurement_theta_min      3.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.140
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.572
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13798
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2293
_reflns_number_gt                2155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.1550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2293
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.21565(3) -0.22257(3) 1.00624(2) 0.05679(18) Uani 1 1 d . . . . .
O4 O 0.4598(2) 0.20898(17) 0.77273(17) 0.0470(4) Uani 1 1 d . . . . .
O3 O 0.1690(3) 0.3506(2) 0.7626(2) 0.0691(6) Uani 1 1 d . . . . .
O2 O 0.9958(3) 0.7831(2) 0.4910(2) 0.0688(5) Uani 1 1 d . . . . .
N1 N 0.8183(3) 0.8097(2) 0.4993(2) 0.0502(5) Uani 1 1 d . . . . .
O1 O 0.7393(4) 0.9297(2) 0.4507(2) 0.0773(6) Uani 1 1 d . . . . .
C14 C 0.4853(3) -0.1928(2) 0.9191(2) 0.0381(4) Uani 1 1 d . . . . .
C9 C 0.5289(3) -0.0533(2) 0.84383(19) 0.0366(4) Uani 1 1 d . . . . .
C1 C 0.4672(3) 0.4637(2) 0.68838(19) 0.0377(4) Uani 1 1 d . . . . .
C6 C 0.6678(3) 0.4415(2) 0.6832(2) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.725259 0.348786 0.719965 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7821(3) 0.5560(3) 0.6239(2) 0.0437(5) Uani 1 1 d . . . . .
H5 H 0.916107 0.542259 0.620453 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3445(3) 0.3380(3) 0.7458(2) 0.0419(5) Uani 1 1 d . . . . .
C13 C 0.6338(4) -0.3123(3) 0.9332(2) 0.0462(5) Uani 1 1 d . . . . .
H13 H 0.600326 -0.403832 0.984756 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8309(4) -0.2957(3) 0.8712(3) 0.0530(6) Uani 1 1 d . . . . .
H12 H 0.931403 -0.375588 0.880963 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6919(4) 0.6914(2) 0.5699(2) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.3792(3) 0.6026(3) 0.6369(2) 0.0451(5) Uani 1 1 d . . . . .
H2 H 0.243816 0.618367 0.643570 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7288(4) -0.0401(3) 0.7805(2) 0.0444(5) Uani 1 1 d . . . . .
H10 H 0.762994 0.050729 0.727765 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8784(4) -0.1595(3) 0.7942(3) 0.0499(6) Uani 1 1 d . . . . .
H11 H 1.011403 -0.147892 0.751336 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3644(3) 0.0766(3) 0.8340(2) 0.0440(5) Uani 1 1 d . . . . .
H8A H 0.287389 0.059830 0.781519 0.053 Uiso 1 1 calc R U . . .
H8B H 0.275273 0.088062 0.920704 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4927(4) 0.7182(3) 0.5756(2) 0.0473(5) Uani 1 1 d . . . . .
H3 H 0.435811 0.811387 0.539238 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C14 1.899(2) . ?
O4 C7 1.332(3) . ?
O4 C8 1.441(3) . ?
O3 C7 1.193(3) . ?
O2 N1 1.219(3) . ?
N1 O1 1.221(3) . ?
N1 C4 1.473(3) . ?
C14 C13 1.381(3) . ?
C14 C9 1.393(3) . ?
C9 C10 1.388(3) . ?
C9 C8 1.506(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
C1 C7 1.495(3) . ?
C6 C5 1.380(3) . ?
C5 C4 1.378(3) . ?
C13 C12 1.375(4) . ?
C12 C11 1.381(4) . ?
C4 C3 1.378(3) . ?
C2 C3 1.386(4) . ?
C10 C11 1.385(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
C7 O4 C8 117.84(18) . . ?
O2 N1 O1 123.2(2) . . ?
O2 N1 C4 118.9(2) . . ?
O1 N1 C4 117.9(2) . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 Br1 118.10(17) . . ?
C9 C14 Br1 120.03(17) . . ?
C14 C9 C10 117.1(2) . . ?
C14 C9 C8 120.7(2) . . ?
C10 C9 C8 122.19(19) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 C7 118.9(2) . . ?
C6 C1 C7 120.98(19) . . ?
C5 C6 C1 120.4(2) . . ?
C4 C5 C6 118.1(2) . . ?
O3 C7 O4 124.6(2) . . ?
O3 C7 C1 125.0(2) . . ?
O4 C7 C1 110.37(19) . . ?
C12 C13 C14 120.0(2) . . ?
C13 C12 C11 119.4(2) . . ?
C3 C4 C5 123.0(2) . . ?
C3 C4 N1 119.4(2) . . ?
C5 C4 N1 117.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C11 C10 C9 121.3(2) . . ?
C12 C11 C10 120.3(2) . . ?
O4 C8 C9 106.67(18) . . ?
C4 C3 C2 118.2(2) . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_161019a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1949196'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Guo'
;Shanxi University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32.087 H61.218 Mg2 N4 Na2 O1.522, 0.478(C4 H10 O1)'
_chemical_formula_sum            'C34 H66 Mg2 N4 Na2 O2'
_chemical_formula_weight         657.50
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.2336(6)
_cell_length_b                   19.0795(6)
_cell_length_c                   24.5532(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8073.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57700
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      135.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6027
_reflns_number_total             7087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+10.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2B-C52B = C52A-O2A
 1.59 with sigma of 0.02
3. Rigid bond restraints
 O2B, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(O2B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=1-FVAR(1)
 Sof(O2A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(1)
5.a Everything fixed:
 C3
5.b Riding coordinates:
 C1(H1), C2(H2), C3(H3), C11(H11), C12(H12), C50A(H50A,H50B), C52A(H52A,H52B),
 C50B(H50C,H50D), C52B(H52C,H52D)
5.c Ternary CH refined with riding coordinates:
 C10(H10)
5.d Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B),
 C24A(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B)
5.e Me refined with riding coordinates:
 C51A(H51A,H51B,H51C), C53A(H53A,H53B,H53C), C51B(H51D,H51E,H51F), C53B(H53D,
 H53E,H53F)
5.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75881(4) 0.53681(4) 0.70026(3) 0.0255(2) Uani 1 1 d . . . A 1
Mg2 Mg 0.61723(4) 0.60101(4) 0.65830(3) 0.0237(2) Uani 1 1 d . . . A 1
Na2 Na 0.43112(5) 0.60367(5) 0.76309(4) 0.0371(3) Uani 1 1 d . . . A 1
Na1 Na 0.70213(6) 0.66436(7) 0.85107(4) 0.0464(3) Uani 1 1 d . . . A 1
O1 O 0.67853(15) 0.62427(14) 0.94279(9) 0.0670(7) Uani 1 1 d . . . A 1
N1 N 0.78434(10) 0.59779(10) 0.76908(7) 0.0253(4) Uani 1 1 d . . . A 1
N2 N 0.73583(10) 0.63537(10) 0.66171(7) 0.0244(4) Uani 1 1 d . . . A 1
N3 N 0.57432(11) 0.63195(10) 0.73466(8) 0.0270(4) Uani 1 1 d . . . A 1
N4 N 0.64177(10) 0.50446(10) 0.70124(7) 0.0258(4) Uani 1 1 d . . . A 1
C1 C 0.82848(13) 0.59219(13) 0.81584(9) 0.0306(5) Uani 1 1 d . . . A 1
H1 H 0.832426 0.548100 0.831794 0.037(7) Uiso 1 1 d R . . A 1
C2 C 0.86023(14) 0.65599(14) 0.82981(10) 0.0339(5) Uani 1 1 d . . . A 1
H2 H 0.892997 0.664259 0.862088 0.046(8) Uiso 1 1 d R . . A 1
C3 C 0.834890 0.704010 0.789730 0.030 Uani 1 1 d . . . A 1
H3 H 0.847880 0.750570 0.785600 0.036 Uiso 1 1 d R U . A 1
C4 C 0.78882(12) 0.66712(11) 0.75347(9) 0.0238(5) Uani 1 1 d . . . A 1
C5 C 0.74484(13) 0.69090(11) 0.70369(9) 0.0249(5) Uani 1 1 d . . . A 1
H5A H 0.692719 0.707160 0.714991 0.030 Uiso 1 1 calc R U . A 1
H5B H 0.772325 0.731287 0.687303 0.030 Uiso 1 1 calc R U . A 1
C6 C 0.77598(13) 0.65398(13) 0.61037(9) 0.0301(5) Uani 1 1 d . . . A 1
C7 C 0.86342(14) 0.66671(15) 0.61863(11) 0.0389(6) Uani 1 1 d . . . A 1
H7A H 0.886539 0.682561 0.584305 0.058 Uiso 1 1 calc R U . A 1
H7B H 0.888368 0.623018 0.630193 0.058 Uiso 1 1 calc R U . A 1
H7C H 0.871010 0.702652 0.646640 0.058 Uiso 1 1 calc R U . A 1
C8 C 0.74018(16) 0.71973(14) 0.58357(10) 0.0388(6) Uani 1 1 d . . . A 1
H8A H 0.745618 0.759860 0.608195 0.058 Uiso 1 1 calc R U . A 1
H8B H 0.685051 0.711378 0.576231 0.058 Uiso 1 1 calc R U . A 1
H8C H 0.767151 0.729667 0.549295 0.058 Uiso 1 1 calc R U . A 1
C9 C 0.76724(15) 0.59235(14) 0.57134(10) 0.0376(6) Uani 1 1 d . . . A 1
H9A H 0.792242 0.603702 0.536591 0.056 Uiso 1 1 calc R U . A 1
H9B H 0.712016 0.582980 0.565194 0.056 Uiso 1 1 calc R U . A 1
H9C H 0.791843 0.550739 0.587132 0.056 Uiso 1 1 calc R U . A 1
C10 C 0.55022(13) 0.69089(13) 0.76231(10) 0.0326(5) Uani 1 1 d . . . A 1
H10 H 0.548671 0.738919 0.746035 0.039 Uiso 1 1 calc R U . A 1
C11 C 0.54439(14) 0.67752(15) 0.81733(10) 0.0358(6) Uani 1 1 d . . . A 1
H11 H 0.524068 0.710771 0.844728 0.049(8) Uiso 1 1 d R . . A 1
C12 C 0.56669(13) 0.60665(14) 0.82448(10) 0.0342(6) Uani 1 1 d . . . A 1
H12 H 0.567592 0.581142 0.857007 0.048(8) Uiso 1 1 d R . . A 1
C13 C 0.58547(12) 0.58090(12) 0.77330(9) 0.0265(5) Uani 1 1 d . . . A 1
C14 C 0.61096(14) 0.50835(12) 0.75726(9) 0.0302(5) Uani 1 1 d . . . A 1
H14A H 0.651500 0.492269 0.782948 0.036 Uiso 1 1 calc R U . A 1
H14B H 0.566246 0.476044 0.760529 0.036 Uiso 1 1 calc R U . A 1
C15 C 0.62114(14) 0.43687(12) 0.67491(10) 0.0327(5) Uani 1 1 d . . . A 1
C16 C 0.53303(15) 0.43032(15) 0.66511(12) 0.0419(6) Uani 1 1 d . . . A 1
H16A H 0.522151 0.386543 0.645678 0.063 Uiso 1 1 calc R U . A 1
H16B H 0.515085 0.470119 0.643250 0.063 Uiso 1 1 calc R U . A 1
H16C H 0.505876 0.430133 0.700180 0.063 Uiso 1 1 calc R U . A 1
C17 C 0.64819(17) 0.37362(13) 0.70881(13) 0.0470(7) Uani 1 1 d . . . A 1
H17A H 0.621710 0.373908 0.744131 0.070 Uiso 1 1 calc R U . A 1
H17B H 0.704383 0.376462 0.714514 0.070 Uiso 1 1 calc R U . A 1
H17C H 0.635703 0.330193 0.689378 0.070 Uiso 1 1 calc R U . A 1
C18 C 0.66122(16) 0.43487(14) 0.61979(11) 0.0409(6) Uani 1 1 d . . . A 1
H18A H 0.648017 0.391090 0.601079 0.061 Uiso 1 1 calc R U . A 1
H18B H 0.717535 0.437435 0.624963 0.061 Uiso 1 1 calc R U . A 1
H18C H 0.643951 0.474780 0.597787 0.061 Uiso 1 1 calc R U . A 1
C19 C 0.86661(16) 0.47859(15) 0.69080(14) 0.0431(7) Uani 1 1 d . . . A 1
C20 C 0.87682(18) 0.40955(17) 0.66063(14) 0.0528(8) Uani 1 1 d . . . A 1
H20A H 0.838683 0.375715 0.675389 0.063 Uiso 1 1 calc R U . A 1
H20B H 0.863502 0.417434 0.621891 0.063 Uiso 1 1 calc R U . A 1
C21 C 0.9564(2) 0.37575(18) 0.66290(17) 0.0657(10) Uani 1 1 d . . . A 1
H21A H 0.994597 0.408456 0.646753 0.079 Uiso 1 1 calc R U . A 1
H21B H 0.970782 0.368811 0.701561 0.079 Uiso 1 1 calc R U . A 1
C22 C 0.9623(3) 0.3075(2) 0.63433(17) 0.0749(11) Uani 1 1 d . . . A 1
H22A H 0.951834 0.314167 0.595442 0.112 Uiso 1 1 calc R U . A 1
H22B H 0.924246 0.274708 0.649600 0.112 Uiso 1 1 calc R U . A 1
H22C H 1.014632 0.288359 0.639068 0.112 Uiso 1 1 calc R U . A 1
C23 C 0.54110(15) 0.61282(15) 0.58931(10) 0.0384(6) Uani 1 1 d . . . A 1
H23A H 0.496071 0.582133 0.596945 0.046 Uiso 1 1 calc R U . A 1
H23B H 0.521415 0.661491 0.591368 0.046 Uiso 1 1 calc R U . A 1
C24A C 0.5603(2) 0.6010(2) 0.53073(13) 0.0669(10) Uani 1 1 d . . . A 1
H24A H 0.579408 0.552350 0.526683 0.080 Uiso 1 1 calc R U . A 1
H24B H 0.603478 0.632720 0.520777 0.080 Uiso 1 1 calc R U . A 1
C25 C 0.4936(2) 0.6123(2) 0.48951(14) 0.0729(11) Uani 1 1 d . . . A 1
H25A H 0.511058 0.595498 0.453374 0.088 Uiso 1 1 calc R U . A 1
H25B H 0.449060 0.582855 0.500681 0.088 Uiso 1 1 calc R U . A 1
C26 C 0.4668(4) 0.6847(3) 0.4839(3) 0.133(3) Uani 1 1 d . . . A 1
H26A H 0.423544 0.686458 0.457999 0.200 Uiso 1 1 calc R U . A 1
H26B H 0.509425 0.714020 0.470487 0.200 Uiso 1 1 calc R U . A 1
H26C H 0.449441 0.702190 0.519386 0.200 Uiso 1 1 calc R U . A 1
O2A O 0.7078(8) 0.7883(6) 0.8832(5) 0.052(2) Uani 0.522(10) 1 d D . P A 1
C50A C 0.7529(8) 0.8043(11) 0.9297(6) 0.071(3) Uani 0.522(10) 1 d . . P A 1
H50A H 0.725179 0.843002 0.948105 0.085 Uiso 0.522(10) 1 d R U P A 1
H50B H 0.750629 0.763702 0.954745 0.085 Uiso 0.522(10) 1 d R U P A 1
C51A C 0.8315(6) 0.8262(7) 0.9235(5) 0.134(6) Uani 0.522(10) 1 d . . P A 1
H51A H 0.854169 0.835007 0.959456 0.201 Uiso 0.522(10) 1 calc R U P A 1
H51B H 0.861109 0.789288 0.905029 0.201 Uiso 0.522(10) 1 calc R U P A 1
H51C H 0.833305 0.869207 0.901772 0.201 Uiso 0.522(10) 1 calc R U P A 1
C52A C 0.6725(5) 0.8270(4) 0.8334(5) 0.064(2) Uani 0.522(10) 1 d D . P A 1
H52A H 0.696675 0.811717 0.798766 0.076 Uiso 0.522(10) 1 d R U P A 1
H52B H 0.615285 0.828407 0.830246 0.076 Uiso 0.522(10) 1 d R U P A 1
C53A C 0.7059(7) 0.8949(5) 0.8522(5) 0.089(3) Uani 0.522(10) 1 d . . P A 1
H53A H 0.691849 0.932048 0.826394 0.134 Uiso 0.522(10) 1 calc R U P A 1
H53B H 0.685283 0.906375 0.888273 0.134 Uiso 0.522(10) 1 calc R U P A 1
H53C H 0.762546 0.891028 0.854140 0.134 Uiso 0.522(10) 1 calc R U P A 1
O2B O 0.6921(9) 0.7730(6) 0.8717(6) 0.046(2) Uani 0.478(10) 1 d D U P A 2
C50B C 0.7427(13) 0.8039(10) 0.9118(7) 0.091(6) Uani 0.478(10) 1 d . U P A 2
H50C H 0.784347 0.769895 0.920274 0.110 Uiso 0.478(10) 1 d R U P A 2
H50D H 0.713197 0.812255 0.945754 0.110 Uiso 0.478(10) 1 d R U P A 2
C51B C 0.7748(7) 0.8710(5) 0.8888(5) 0.103(4) Uani 0.478(10) 1 d . . P A 2
H51D H 0.809431 0.892761 0.915579 0.155 Uiso 0.478(10) 1 calc R U P A 2
H51E H 0.803862 0.860891 0.855416 0.155 Uiso 0.478(10) 1 calc R U P A 2
H51F H 0.732024 0.903129 0.880487 0.155 Uiso 0.478(10) 1 calc R U P A 2
C52B C 0.6805(15) 0.8513(8) 0.8591(6) 0.191(14) Uani 0.478(10) 1 d D . P A 2
H52C H 0.624961 0.854341 0.869073 0.230 Uiso 0.478(10) 1 d R U P A 2
H52D H 0.709511 0.884571 0.882393 0.230 Uiso 0.478(10) 1 d R U P A 2
C53B C 0.6732(7) 0.8551(7) 0.8064(5) 0.100(4) Uani 0.478(10) 1 d . . P A 2
H53D H 0.665585 0.904081 0.795725 0.151 Uiso 0.478(10) 1 calc R U P A 2
H53E H 0.720198 0.836790 0.789042 0.151 Uiso 0.478(10) 1 calc R U P A 2
H53F H 0.628316 0.827263 0.794905 0.151 Uiso 0.478(10) 1 calc R U P A 2
C27 C 0.6131(3) 0.6562(3) 0.96982(16) 0.0854(13) Uani 1 1 d . . . . .
H27A H 0.591541 0.692997 0.945732 0.102 Uiso 1 1 calc R U . A 1
H27B H 0.631819 0.679524 1.003370 0.102 Uiso 1 1 calc R U . A 1
C28 C 0.5491(3) 0.6066(4) 0.98486(19) 0.117(2) Uani 1 1 d . . . . .
H28A H 0.531925 0.581234 0.952333 0.176 Uiso 1 1 calc R U . . .
H28B H 0.505422 0.633123 1.000043 0.176 Uiso 1 1 calc R U . . .
H28C H 0.568064 0.573162 1.012044 0.176 Uiso 1 1 calc R U . . .
C29 C 0.7227(4) 0.5878(4) 0.9842(2) 0.122(2) Uani 1 1 d . . . . .
H29A H 0.744968 0.622175 1.010024 0.147 Uiso 1 1 calc R U . A 1
H29B H 0.687980 0.556096 1.004819 0.147 Uiso 1 1 calc R U . A 1
C30 C 0.7836(3) 0.5482(4) 0.9597(2) 0.121(2) Uani 1 1 d . . . . .
H30A H 0.761687 0.516519 0.932286 0.181 Uiso 1 1 calc R U . . .
H30B H 0.810223 0.520652 0.987760 0.181 Uiso 1 1 calc R U . . .
H30C H 0.820593 0.580060 0.942327 0.181 Uiso 1 1 calc R U . . .
H19A H 0.8884(19) 0.4722(17) 0.7295(14) 0.058(9) Uiso 1 1 d . . . . .
H19B H 0.904(3) 0.501(3) 0.670(2) 0.119(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Na2 3.3548(12) 6_657 ?
Mg1 N1 2.098(2) . ?
Mg1 N2 2.142(2) . ?
Mg1 N4 2.110(2) . ?
Mg1 C19 2.177(3) . ?
Mg2 N2 2.1482(19) . ?
Mg2 N3 2.100(2) . ?
Mg2 N4 2.164(2) . ?
Mg2 C23 2.154(3) . ?
Na2 N1 2.652(2) 6_557 ?
Na2 N3 2.621(2) . ?
Na2 C1 2.633(3) 6_557 ?
Na2 C2 2.773(3) 6_557 ?
Na2 C3 2.8455(10) 6_557 ?
Na2 C4 2.765(2) 6_557 ?
Na2 C10 2.642(3) . ?
Na2 C11 2.751(3) . ?
Na2 C12 2.781(3) . ?
Na2 C13 2.707(2) . ?
Na2 C19 2.866(3) 6_557 ?
Na1 O1 2.413(3) . ?
Na1 N1 2.770(2) . ?
Na1 C1 2.717(3) . ?
Na1 C2 2.779(3) . ?
Na1 C3 2.8417(10) . ?
Na1 C4 2.824(2) . ?
Na1 C11 2.853(3) . ?
Na1 C12 2.662(3) . ?
Na1 O2A 2.495(10) . ?
O1 C27 1.443(5) . ?
O1 C29 1.448(5) . ?
N1 C1 1.381(3) . ?
N1 C4 1.379(3) . ?
N2 C5 1.486(3) . ?
N2 C6 1.481(3) . ?
N3 C10 1.378(3) . ?
N3 C13 1.373(3) . ?
N4 C14 1.476(3) . ?
N4 C15 1.486(3) . ?
C1 H1 0.9304 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9859 . ?
C2 C3 1.414(2) . ?
C3 H3 0.9217 . ?
C3 C4 1.385(2) . ?
C4 C5 1.508(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.540(3) . ?
C6 C8 1.545(3) . ?
C6 C9 1.525(3) . ?
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 H10 1.0000 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9888 . ?
C11 C12 1.417(4) . ?
C12 H12 0.9355 . ?
C12 C13 1.388(3) . ?
C13 C14 1.505(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.543(3) . ?
C15 C17 1.538(4) . ?
C15 C18 1.520(4) . ?
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 1.521(4) . ?
C19 H19A 1.03(3) . ?
C19 H19B 0.92(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.484(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24A 1.493(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25 1.546(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.464(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2A C50A 1.415(11) . ?
O2A C52A 1.551(12) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9898 . ?
C50A C51A 1.425(18) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9901 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.492(12) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
O2B C50B 1.439(15) . ?
O2B C52B 1.537(15) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9901 . ?
C50B C51B 1.51(2) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C51B H52D 1.1651 . ?
C52B H52C 0.9898 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.302(19) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.500(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.426(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 Na2 52.23(5) . 6_657 ?
N1 Mg1 N2 84.71(7) . . ?
N1 Mg1 N4 110.71(8) . . ?
N1 Mg1 C19 100.95(10) . . ?
N2 Mg1 Na2 87.04(6) . 6_657 ?
N2 Mg1 C19 123.96(11) . . ?
N4 Mg1 Na2 162.66(6) . 6_657 ?
N4 Mg1 N2 94.89(8) . . ?
N4 Mg1 C19 131.90(10) . . ?
C19 Mg1 Na2 57.81(8) . 6_657 ?
N2 Mg2 N4 93.14(7) . . ?
N2 Mg2 C23 125.32(9) . . ?
N3 Mg2 N2 102.38(8) . . ?
N3 Mg2 N4 82.72(8) . . ?
N3 Mg2 C23 117.27(9) . . ?
C23 Mg2 N4 126.23(10) . . ?
N1 Na2 Mg1 38.71(4) 6_557 6_557 ?
N1 Na2 C2 49.47(7) 6_557 6_557 ?
N1 Na2 C3 48.46(4) 6_557 6_557 ?
N1 Na2 C4 29.41(6) 6_557 6_557 ?
N1 Na2 C11 147.40(8) 6_557 . ?
N1 Na2 C12 164.47(8) 6_557 . ?
N1 Na2 C13 163.33(8) 6_557 . ?
N1 Na2 C19 73.29(8) 6_557 6_557 ?
N3 Na2 Mg1 169.48(6) . 6_557 ?
N3 Na2 N1 145.83(7) . 6_557 ?
N3 Na2 C1 116.98(8) . 6_557 ?
N3 Na2 C2 96.99(7) . 6_557 ?
N3 Na2 C3 106.79(5) . 6_557 ?
N3 Na2 C4 134.90(7) . 6_557 ?
N3 Na2 C10 30.34(7) . . ?
N3 Na2 C11 49.86(7) . . ?
N3 Na2 C12 49.39(7) . . ?
N3 Na2 C13 29.82(6) . . ?
N3 Na2 C19 129.94(8) . 6_557 ?
C1 Na2 Mg1 64.61(6) 6_557 6_557 ?
C1 Na2 N1 30.30(6) 6_557 6_557 ?
C1 Na2 C2 29.38(8) 6_557 6_557 ?
C1 Na2 C3 47.85(6) 6_557 6_557 ?
C1 Na2 C4 48.11(7) 6_557 6_557 ?
C1 Na2 C10 124.67(9) 6_557 . ?
C1 Na2 C11 151.11(9) 6_557 . ?
C1 Na2 C12 164.80(8) 6_557 . ?
C1 Na2 C13 135.64(8) 6_557 . ?
C1 Na2 C19 87.76(9) 6_557 6_557 ?
C2 Na2 Mg1 88.14(6) 6_557 6_557 ?
C2 Na2 C3 29.11(5) 6_557 6_557 ?
C2 Na2 C12 143.95(8) 6_557 . ?
C2 Na2 C19 116.98(9) 6_557 6_557 ?
C3 Na2 Mg1 82.08(3) 6_557 6_557 ?
C3 Na2 C19 120.94(7) 6_557 6_557 ?
C4 Na2 Mg1 54.61(5) 6_557 6_557 ?
C4 Na2 C2 47.99(7) 6_557 6_557 ?
C4 Na2 C3 28.54(5) 6_557 6_557 ?
C4 Na2 C12 144.68(8) 6_557 . ?
C4 Na2 C19 94.51(8) 6_557 6_557 ?
C10 Na2 Mg1 158.27(6) . 6_557 ?
C10 Na2 N1 139.93(8) . 6_557 ?
C10 Na2 C2 96.29(8) . 6_557 ?
C10 Na2 C3 91.47(6) . 6_557 ?
C10 Na2 C4 114.34(8) . 6_557 ?
C10 Na2 C11 29.53(8) . . ?
C10 Na2 C12 48.58(8) . . ?
C10 Na2 C13 48.58(8) . . ?
C10 Na2 C19 145.96(9) . 6_557 ?
C11 Na2 Mg1 133.86(6) . 6_557 ?
C11 Na2 C2 121.76(9) . 6_557 ?
C11 Na2 C3 106.83(7) . 6_557 ?
C11 Na2 C4 118.44(8) . 6_557 ?
C11 Na2 C12 29.67(8) . . ?
C11 Na2 C19 120.70(10) . 6_557 ?
C12 Na2 Mg1 127.30(6) . 6_557 ?
C12 Na2 C3 136.30(7) . 6_557 ?
C12 Na2 C19 97.40(9) . 6_557 ?
C13 Na2 Mg1 141.62(6) . 6_557 ?
C13 Na2 C2 124.53(8) . 6_557 ?
C13 Na2 C3 136.29(6) . 6_557 ?
C13 Na2 C4 162.84(8) . 6_557 ?
C13 Na2 C11 48.71(7) . . ?
C13 Na2 C12 29.25(7) . . ?
C13 Na2 C19 102.18(8) . 6_557 ?
C19 Na2 Mg1 40.00(6) 6_557 6_557 ?
O1 Na1 N1 128.26(9) . . ?
O1 Na1 C1 105.75(9) . . ?
O1 Na1 C2 108.81(9) . . ?
O1 Na1 C3 135.63(7) . . ?
O1 Na1 C4 152.49(9) . . ?
O1 Na1 C11 97.95(9) . . ?
O1 Na1 C12 87.13(9) . . ?
O1 Na1 O2A 90.7(3) . . ?
N1 Na1 C2 48.36(7) . . ?
N1 Na1 C3 47.55(4) . . ?
N1 Na1 C4 28.53(6) . . ?
N1 Na1 C11 108.46(7) . . ?
C1 Na1 N1 29.14(6) . . ?
C1 Na1 C2 29.01(8) . . ?
C1 Na1 C3 47.24(5) . . ?
C1 Na1 C4 46.81(7) . . ?
C1 Na1 C11 135.70(8) . . ?
C2 Na1 C3 29.11(5) . . ?
C2 Na1 C4 47.39(7) . . ?
C2 Na1 C11 152.23(8) . . ?
C3 Na1 C11 126.14(7) . . ?
C4 Na1 C3 28.30(4) . . ?
C4 Na1 C11 104.83(7) . . ?
C12 Na1 N1 94.62(7) . . ?
C12 Na1 C1 114.51(9) . . ?
C12 Na1 C2 142.17(9) . . ?
C12 Na1 C3 133.32(6) . . ?
C12 Na1 C4 105.27(8) . . ?
C12 Na1 C11 29.51(8) . . ?
O2A Na1 N1 130.1(3) . . ?
O2A Na1 C1 123.3(3) . . ?
O2A Na1 C2 94.3(3) . . ?
O2A Na1 C3 83.3(3) . . ?
O2A Na1 C4 103.3(3) . . ?
O2A Na1 C11 92.6(3) . . ?
O2A Na1 C12 120.2(3) . . ?
C27 O1 Na1 115.3(2) . . ?
C27 O1 C29 106.9(3) . . ?
C29 O1 Na1 136.0(3) . . ?
Mg1 N1 Na2 89.06(7) . 6_657 ?
Mg1 N1 Na1 137.08(9) . . ?
Na2 N1 Na1 133.22(8) 6_657 . ?
C1 N1 Mg1 137.89(16) . . ?
C1 N1 Na2 74.08(12) . 6_657 ?
C1 N1 Na1 73.33(13) . . ?
C4 N1 Mg1 108.65(14) . . ?
C4 N1 Na2 79.82(12) . 6_657 ?
C4 N1 Na1 77.93(12) . . ?
C4 N1 C1 105.92(19) . . ?
Mg1 N2 Mg2 85.71(7) . . ?
C5 N2 Mg1 107.46(13) . . ?
C5 N2 Mg2 110.12(13) . . ?
C6 N2 Mg1 120.01(14) . . ?
C6 N2 Mg2 118.97(14) . . ?
C6 N2 C5 111.75(17) . . ?
Mg2 N3 Na2 120.76(8) . . ?
C10 N3 Mg2 140.85(17) . . ?
C10 N3 Na2 75.70(13) . . ?
C13 N3 Mg2 111.59(15) . . ?
C13 N3 Na2 78.57(12) . . ?
C13 N3 C10 106.31(19) . . ?
Mg1 N4 Mg2 86.11(7) . . ?
C14 N4 Mg1 109.87(14) . . ?
C14 N4 Mg2 109.92(14) . . ?
C14 N4 C15 111.29(18) . . ?
C15 N4 Mg1 118.54(14) . . ?
C15 N4 Mg2 118.69(14) . . ?
Na2 C1 Na1 136.92(10) 6_657 . ?
Na2 C1 H1 109.6 6_657 . ?
Na1 C1 H1 112.5 . . ?
N1 C1 Na2 75.62(12) . 6_657 ?
N1 C1 Na1 77.53(13) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 Na2 80.96(15) . 6_657 ?
C2 C1 Na1 77.96(15) . . ?
C2 C1 N1 110.9(2) . . ?
C2 C1 H1 131.7 . . ?
Na2 C2 Na1 127.38(9) 6_657 . ?
Na2 C2 H2 117.8 6_657 . ?
Na1 C2 H2 113.7 . . ?
C1 C2 Na2 69.66(14) . 6_657 ?
C1 C2 Na1 73.03(14) . . ?
C1 C2 H2 124.7 . . ?
C1 C2 C3 106.06(18) . . ?
C3 C2 Na2 78.28(10) . 6_657 ?
C3 C2 Na1 77.92(10) . . ?
C3 C2 H2 129.3 . . ?
Na2 C3 H3 117.2 6_657 . ?
Na1 C3 Na2 122.12(3) . 6_657 ?
Na1 C3 H3 120.7 . . ?
C2 C3 Na2 72.61(10) . 6_657 ?
C2 C3 Na1 72.97(10) . . ?
C2 C3 H3 128.8 . . ?
C4 C3 Na2 72.50(9) . 6_657 ?
C4 C3 Na1 75.16(9) . . ?
C4 C3 C2 107.16(14) . . ?
C4 C3 H3 123.9 . . ?
Na2 C4 Na1 125.86(9) 6_657 . ?
N1 C4 Na2 70.77(11) . 6_657 ?
N1 C4 Na1 73.55(12) . . ?
N1 C4 C3 109.93(17) . . ?
N1 C4 C5 119.05(18) . . ?
C3 C4 Na2 78.97(9) . 6_657 ?
C3 C4 Na1 76.55(9) . . ?
C3 C4 C5 131.01(17) . . ?
C5 C4 Na2 117.27(14) . 6_657 ?
C5 C4 Na1 115.31(14) . . ?
N2 C5 C4 113.59(17) . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C7 112.51(19) . . ?
N2 C6 C8 111.75(19) . . ?
N2 C6 C9 107.70(19) . . ?
C7 C6 C8 108.6(2) . . ?
C9 C6 C7 107.5(2) . . ?
C9 C6 C8 108.6(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Na2 C10 H10 124.0 . . ?
N3 C10 Na2 73.96(13) . . ?
N3 C10 H10 124.0 . . ?
N3 C10 C11 110.7(2) . . ?
C11 C10 Na2 79.61(15) . . ?
C11 C10 H10 124.0 . . ?
Na2 C11 Na1 140.49(11) . . ?
Na2 C11 H11 114.0 . . ?
Na1 C11 H11 101.3 . . ?
C10 C11 Na2 70.86(14) . . ?
C10 C11 Na1 103.38(16) . . ?
C10 C11 H11 125.0 . . ?
C10 C11 C12 106.2(2) . . ?
C12 C11 Na2 76.33(14) . . ?
C12 C11 Na1 67.76(13) . . ?
C12 C11 H11 128.6 . . ?
Na2 C12 H12 117.8 . . ?
Na1 C12 Na2 151.40(11) . . ?
Na1 C12 H12 89.5 . . ?
C11 C12 Na2 74.00(14) . . ?
C11 C12 Na1 82.74(15) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 Na2 72.42(13) . . ?
C13 C12 Na1 99.44(14) . . ?
C13 C12 C11 106.8(2) . . ?
C13 C12 H12 125.8 . . ?
N3 C13 Na2 71.61(12) . . ?
N3 C13 C12 110.0(2) . . ?
N3 C13 C14 120.8(2) . . ?
C12 C13 Na2 78.33(14) . . ?
C12 C13 C14 129.1(2) . . ?
C14 C13 Na2 114.22(14) . . ?
N4 C14 C13 113.27(18) . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N4 C15 C16 111.9(2) . . ?
N4 C15 C17 111.9(2) . . ?
N4 C15 C18 107.49(19) . . ?
C17 C15 C16 108.6(2) . . ?
C18 C15 C16 107.8(2) . . ?
C18 C15 C17 108.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Mg1 C19 Na2 82.18(9) . 6_657 ?
Mg1 C19 H19A 105.9(18) . . ?
Mg1 C19 H19B 115(3) . . ?
Na2 C19 H19A 65.9(18) 6_657 . ?
Na2 C19 H19B 64(3) 6_657 . ?
C20 C19 Mg1 126.3(2) . . ?
C20 C19 Na2 150.3(2) . 6_657 ?
C20 C19 H19A 107.7(18) . . ?
C20 C19 H19B 93(3) . . ?
H19A C19 H19B 108(4) . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.7(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Mg2 C23 H23A 105.5 . . ?
Mg2 C23 H23B 105.5 . . ?
H23A C23 H23B 106.0 . . ?
C24A C23 Mg2 127.4(2) . . ?
C24A C23 H23A 105.5 . . ?
C24A C23 H23B 105.5 . . ?
C23 C24A H24A 108.2 . . ?
C23 C24A H24B 108.2 . . ?
C23 C24A C25 116.4(3) . . ?
H24A C24A H24B 107.3 . . ?
C25 C24A H24A 108.2 . . ?
C25 C24A H24B 108.2 . . ?
C24A C25 H25A 108.4 . . ?
C24A C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 C24A 115.3(3) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C50A O2A Na1 118.7(10) . . ?
C50A O2A C52A 138.5(12) . . ?
C52A O2A Na1 100.8(6) . . ?
O2A C50A H50A 105.3 . . ?
O2A C50A H50B 108.2 . . ?
O2A C50A C51A 120.0(13) . . ?
H50A C50A H50B 106.2 . . ?
C51A C50A H50A 106.8 . . ?
C51A C50A H50B 109.5 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O2A C52A H52A 111.9 . . ?
O2A C52A H52B 117.7 . . ?
H52A C52A H52B 111.1 . . ?
C53A C52A O2A 91.1(8) . . ?
C53A C52A H52A 111.0 . . ?
C53A C52A H52B 112.6 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C50B O2B C52B 79.6(11) . . ?
O2B C50B H50C 108.4 . . ?
O2B C50B H50D 109.3 . . ?
O2B C50B C51B 108.4(12) . . ?
H50C C50B H50D 107.4 . . ?
C51B C50B H50C 111.7 . . ?
C51B C50B H50D 111.5 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
C50B C51B H52D 83.3 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51D C51B H52D 125.8 . . ?
H51E C51B H51F 109.5 . . ?
H51E C51B H52D 115.1 . . ?
H51F C51B H52D 26.7 . . ?
O2B C52B H52C 97.7 . . ?
O2B C52B H52D 116.2 . . ?
H52C C52B H52D 107.9 . . ?
C53B C52B O2B 105.5(13) . . ?
C53B C52B H52C 98.5 . . ?
C53B C52B H52D 125.9 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
O1 C27 H27A 108.5 . . ?
O1 C27 H27B 108.5 . . ?
O1 C27 C28 114.9(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.6 . . ?
O1 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 O1 110.2(4) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C5 H5A N3 0.99 2.54 3.237(3) 127.2 . 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
Mg1 N1 C1 Na2 70.1(2) . . . 6_657 ?
Mg1 N1 C1 Na1 -143.96(19) . . . . ?
Mg1 N1 C1 C2 144.3(2) . . . . ?
Mg1 N1 C4 Na2 -85.52(9) . . . 6_657 ?
Mg1 N1 C4 Na1 135.90(10) . . . . ?
Mg1 N1 C4 C3 -155.51(11) . . . . ?
Mg1 N1 C4 C5 25.7(2) . . . . ?
Mg1 N2 C5 C4 17.2(2) . . . . ?
Mg1 N2 C6 C7 -68.6(2) . . . . ?
Mg1 N2 C6 C8 168.94(15) . . . . ?
Mg1 N2 C6 C9 49.7(2) . . . . ?
Mg1 N4 C14 C13 81.92(19) . . . . ?
Mg1 N4 C15 C16 -164.36(17) . . . . ?
Mg1 N4 C15 C17 73.4(2) . . . . ?
Mg1 N4 C15 C18 -46.1(2) . . . . ?
Mg1 C19 C20 C21 -175.6(3) . . . . ?
Mg2 N2 C5 C4 109.01(17) . . . . ?
Mg2 N2 C6 C7 -171.35(16) . . . . ?
Mg2 N2 C6 C8 66.2(2) . . . . ?
Mg2 N2 C6 C9 -53.0(2) . . . . ?
Mg2 N3 C10 Na2 121.5(2) . . . . ?
Mg2 N3 C10 C11 -166.49(19) . . . . ?
Mg2 N3 C13 Na2 -118.76(11) . . . . ?
Mg2 N3 C13 C12 171.58(15) . . . . ?
Mg2 N3 C13 C14 -11.0(2) . . . . ?
Mg2 N4 C14 C13 -11.2(2) . . . . ?
Mg2 N4 C15 C16 -62.3(2) . . . . ?
Mg2 N4 C15 C17 175.56(17) . . . . ?
Mg2 N4 C15 C18 56.0(2) . . . . ?
Mg2 C23 C24A C25 179.0(3) . . . . ?
Na2 N1 C1 Na1 145.98(7) 6_657 . . . ?
Na2 N1 C1 C2 74.24(18) 6_657 . . . ?
Na2 N1 C4 Na1 -138.58(6) 6_657 . . . ?
Na2 N1 C4 C3 -70.00(13) 6_657 . . . ?
Na2 N1 C4 C5 111.19(18) 6_657 . . . ?
Na2 N3 C10 C11 71.98(18) . . . . ?
Na2 N3 C13 C12 -69.66(16) . . . . ?
Na2 N3 C13 C14 107.76(19) . . . . ?
Na2 C1 C2 Na1 142.20(8) 6_657 . . . ?
Na2 C1 C2 C3 70.60(14) 6_657 . . . ?
Na2 C2 C3 Na1 132.73(7) 6_657 . . . ?
Na2 C2 C3 C4 64.75(11) 6_657 . . . ?
Na2 C3 C4 Na1 131.32(6) 6_657 . . . ?
Na2 C3 C4 N1 64.68(14) 6_657 . . . ?
Na2 C3 C4 C5 -116.7(2) 6_657 . . . ?
Na2 C4 C5 N2 51.7(2) 6_657 . . . ?
Na2 C10 C11 Na1 139.19(11) . . . . ?
Na2 C10 C11 C12 68.84(17) . . . . ?
Na2 C11 C12 Na1 163.20(8) . . . . ?
Na2 C11 C12 C13 65.49(16) . . . . ?
Na2 C12 C13 N3 65.30(15) . . . . ?
Na2 C12 C13 C14 -111.8(2) . . . . ?
Na2 C13 C14 N4 97.76(18) . . . . ?
Na2 C19 C20 C21 23.1(7) 6_657 . . . ?
Na1 O1 C27 C28 117.1(4) . . . . ?
Na1 O1 C29 C30 -23.6(8) . . . . ?
Na1 N1 C1 Na2 -145.98(7) . . . 6_657 ?
Na1 N1 C1 C2 -71.75(18) . . . . ?
Na1 N1 C4 Na2 138.58(6) . . . 6_657 ?
Na1 N1 C4 C3 68.59(13) . . . . ?
Na1 N1 C4 C5 -110.23(18) . . . . ?
Na1 C1 C2 Na2 -142.20(8) . . . 6_657 ?
Na1 C1 C2 C3 -71.60(14) . . . . ?
Na1 C2 C3 Na2 -132.73(7) . . . 6_657 ?
Na1 C2 C3 C4 -67.98(11) . . . . ?
Na1 C3 C4 Na2 -131.32(6) . . . 6_657 ?
Na1 C3 C4 N1 -66.64(14) . . . . ?
Na1 C3 C4 C5 112.0(2) . . . . ?
Na1 C4 C5 N2 -114.90(16) . . . . ?
Na1 C11 C12 Na2 -163.20(8) . . . . ?
Na1 C11 C12 C13 -97.72(17) . . . . ?
Na1 C12 C13 Na2 -151.76(11) . . . . ?
Na1 C12 C13 N3 -86.46(17) . . . . ?
Na1 C12 C13 C14 96.4(2) . . . . ?
Na1 O2A C50A C51A 93.1(19) . . . . ?
Na1 O2A C52A C53A -161.8(7) . . . . ?
N1 C1 C2 Na2 -70.73(16) . . . 6_657 ?
N1 C1 C2 Na1 71.47(17) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C4 C5 N2 -30.4(3) . . . . ?
N3 C10 C11 Na2 -68.30(16) . . . . ?
N3 C10 C11 Na1 70.9(2) . . . . ?
N3 C10 C11 C12 0.5(3) . . . . ?
N3 C13 C14 N4 15.5(3) . . . . ?
C1 N1 C4 Na2 70.06(14) . . . 6_657 ?
C1 N1 C4 Na1 -68.52(14) . . . . ?
C1 N1 C4 C3 0.1(2) . . . . ?
C1 N1 C4 C5 -178.75(19) . . . . ?
C1 C2 C3 Na2 -64.58(16) . . . 6_657 ?
C1 C2 C3 Na1 68.15(16) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 Na2 -64.83(12) . . . 6_657 ?
C2 C3 C4 Na1 66.49(12) . . . . ?
C2 C3 C4 N1 -0.1(2) . . . . ?
C2 C3 C4 C5 178.5(2) . . . . ?
C3 C4 C5 N2 151.08(19) . . . . ?
C4 N1 C1 Na2 -74.19(14) . . . 6_657 ?
C4 N1 C1 Na1 71.79(14) . . . . ?
C4 N1 C1 C2 0.0(3) . . . . ?
C5 N2 C6 C7 58.5(3) . . . . ?
C5 N2 C6 C8 -63.9(2) . . . . ?
C5 N2 C6 C9 176.86(18) . . . . ?
C6 N2 C5 C4 -116.4(2) . . . . ?
C10 N3 C13 Na2 71.23(15) . . . . ?
C10 N3 C13 C12 1.6(2) . . . . ?
C10 N3 C13 C14 179.00(19) . . . . ?
C10 C11 C12 Na2 -65.06(17) . . . . ?
C10 C11 C12 Na1 98.15(18) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 Na2 -66.56(16) . . . . ?
C11 C12 C13 N3 -1.3(3) . . . . ?
C11 C12 C13 C14 -178.4(2) . . . . ?
C12 C13 C14 N4 -167.6(2) . . . . ?
C13 N3 C10 Na2 -73.28(14) . . . . ?
C13 N3 C10 C11 -1.3(3) . . . . ?
C14 N4 C15 C16 66.8(3) . . . . ?
C14 N4 C15 C17 -55.4(3) . . . . ?
C14 N4 C15 C18 -174.94(19) . . . . ?
C15 N4 C14 C13 -144.76(19) . . . . ?
C19 C20 C21 C22 178.1(3) . . . . ?
C23 C24A C25 C26 67.3(6) . . . . ?
C50A O2A C52A C53A 0.4(19) . . . . ?
C52A O2A C50A C51A -67(2) . . . . ?
C50B O2B C52B C53B 144(2) . . . . ?
C52B O2B C50B C51B -31.4(16) . . . . ?
C27 O1 C29 C30 173.4(5) . . . . ?
C29 O1 C27 C28 -75.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
