#------------------------------------------------------------------------------
#$Date: 2023-07-13 02:04:58 +0300 (Thu, 13 Jul 2023) $
#$Revision: 285189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713449
loop_
_publ_author_name
'Li, Yafei'
'Chen, Pengfei'
'Zhu, Qin'
'Zhu, Congqing'
_publ_section_title
;
 Magnesium Complexes Supported by Dianionic Double Layer
 Nitrogen-Phosphorus Ligand: Synthesis and Reactivity Study
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01657A
_journal_year                    2023
_chemical_formula_moiety         'C34 H82 Mg2 N8 Na2 P4'
_chemical_formula_sum            'C34 H82 Mg2 N8 Na2 P4'
_chemical_formula_weight         821.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-17
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.657(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9772(6)
_cell_length_b                   15.3074(7)
_cell_length_c                   13.8680(6)
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45.569
_cell_measurement_theta_min      3.412
_cell_volume                     2503.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.961
_diffrn_reflns_theta_min         3.411
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1357 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.8959. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0671P)²+0.4758P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2561
_reflns_number_total             4588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01657a2.cif
_cod_data_source_block           t_a
_cod_database_code               7713449
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.778
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C8(H8A,H8B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C4(H4C,H4D,H4E), C14(H14A,H14B,H14C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C),
 C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32839(8) 0.62865(6) 0.25286(7) 0.0413(3) Uani 1 1 d . . . . .
P2 P 0.29413(8) 0.51642(6) 0.62936(7) 0.0409(3) Uani 1 1 d . . . . .
Mg1 Mg 0.34840(10) 0.66112(7) 0.48872(8) 0.0349(3) Uani 1 1 d . . . . .
Na1 Na 0.49153(13) 0.47177(10) 0.59887(12) 0.0588(5) Uani 1 1 d . . . . .
N1 N 0.2869(2) 0.68460(17) 0.3317(2) 0.0386(7) Uani 1 1 d . . . . .
N2 N 0.2511(3) 0.77893(18) 0.4847(2) 0.0440(8) Uani 1 1 d . . . . .
N3 N 0.2684(2) 0.61405(18) 0.5740(2) 0.0433(8) Uani 1 1 d . . . . .
N4 N 0.5097(3) 0.6174(2) 0.5455(3) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.3105(3) 0.5237(3) 0.7688(3) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.3319 0.4638 0.7995 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1638(3) 0.4498(2) 0.5678(3) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.1010 0.4791 0.5795 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2076(3) 0.7583(2) 0.2939(3) 0.0490(10) Uani 1 1 d . . . . .
H11A H 0.1287 0.7369 0.2686 0.059 Uiso 1 1 calc R U . . .
H11B H 0.2161 0.7875 0.2339 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2320(3) 0.8230(2) 0.3838(3) 0.0527(11) Uani 1 1 d . . . . .
H10A H 0.3000 0.8576 0.3935 0.063 Uiso 1 1 calc R U . . .
H10B H 0.1672 0.8637 0.3648 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1479(3) 0.7360(2) 0.4808(3) 0.0562(11) Uani 1 1 d . . . . .
H8A H 0.1092 0.7060 0.4116 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0956 0.7809 0.4861 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3828(3) 0.7081(3) 0.1832(3) 0.0518(11) Uani 1 1 d . . . . .
H16 H 0.3203 0.7491 0.1410 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1743(3) 0.6700(3) 0.5698(3) 0.0559(11) Uani 1 1 d . . . . .
H7A H 0.1958 0.7007 0.6383 0.067 Uiso 1 1 calc R U . . .
H7B H 0.1065 0.6339 0.5568 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2024(3) 0.5821(3) 0.1402(3) 0.0570(11) Uani 1 1 d . . . . .
H13 H 0.2324 0.5405 0.1025 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1321(3) 0.4448(3) 0.4482(3) 0.0655(13) Uani 1 1 d . . . . .
H5A H 0.1149 0.5035 0.4175 0.098 Uiso 1 1 calc R U . . .
H5B H 0.0654 0.4073 0.4142 0.098 Uiso 1 1 calc R U . . .
H5C H 0.1958 0.4203 0.4365 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2076(4) 0.5507(3) 0.7888(3) 0.0675(13) Uani 1 1 d . . . . .
H2A H 0.1839 0.6098 0.7611 0.101 Uiso 1 1 calc R U . . .
H2B H 0.2278 0.5499 0.8652 0.101 Uiso 1 1 calc R U . . .
H2C H 0.1452 0.5098 0.7529 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1811(4) 0.3579(3) 0.6152(3) 0.0711(14) Uani 1 1 d . . . . .
H4C H 0.2479 0.3313 0.6112 0.107 Uiso 1 1 calc R U . . .
H4D H 0.1141 0.3222 0.5752 0.107 Uiso 1 1 calc R U . . .
H4E H 0.1924 0.3613 0.6895 0.107 Uiso 1 1 calc R U . . .
C14 C 0.1237(4) 0.6441(3) 0.0567(3) 0.0757(14) Uani 1 1 d . . . . .
H14A H 0.0854 0.6821 0.0885 0.114 Uiso 1 1 calc R U . . .
H14B H 0.0669 0.6104 -0.0013 0.114 Uiso 1 1 calc R U . . .
H14C H 0.1677 0.6800 0.0289 0.114 Uiso 1 1 calc R U . . .
C12 C 0.1361(4) 0.5268(3) 0.1878(4) 0.0732(14) Uani 1 1 d . . . . .
H12A H 0.1881 0.4863 0.2404 0.110 Uiso 1 1 calc R U . . .
H12B H 0.0769 0.4937 0.1313 0.110 Uiso 1 1 calc R U . . .
H12C H 0.1012 0.5653 0.2222 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4788(4) 0.7599(3) 0.2658(3) 0.0747(14) Uani 1 1 d . . . . .
H15A H 0.4499 0.7930 0.3099 0.112 Uiso 1 1 calc R U . . .
H15B H 0.5101 0.8005 0.2302 0.112 Uiso 1 1 calc R U . . .
H15C H 0.5384 0.7198 0.3107 0.112 Uiso 1 1 calc R U . . .
C1 C 0.4121(4) 0.5825(3) 0.8308(3) 0.0775(14) Uani 1 1 d . . . . .
H1A H 0.4803 0.5583 0.8273 0.116 Uiso 1 1 calc R U . . .
H1B H 0.4230 0.5857 0.9051 0.116 Uiso 1 1 calc R U . . .
H1C H 0.3979 0.6412 0.7998 0.116 Uiso 1 1 calc R U . . .
C9 C 0.2957(4) 0.8414(3) 0.5747(3) 0.0778(15) Uani 1 1 d . . . . .
H9A H 0.3155 0.8099 0.6415 0.117 Uiso 1 1 calc R U . . .
H9B H 0.2376 0.8853 0.5665 0.117 Uiso 1 1 calc R U . . .
H9C H 0.3633 0.8704 0.5753 0.117 Uiso 1 1 calc R U . . .
C17 C 0.4230(4) 0.6610(3) 0.1082(3) 0.0823(15) Uani 1 1 d . . . . .
H17A H 0.4819 0.6186 0.1484 0.124 Uiso 1 1 calc R U . . .
H17B H 0.4539 0.7036 0.0746 0.124 Uiso 1 1 calc R U . . .
H17C H 0.3589 0.6304 0.0535 0.124 Uiso 1 1 calc R U . . .
H4A H 0.552(3) 0.623(2) 0.617(3) 0.054(12) Uiso 1 1 d . . . . .
H4B H 0.553(3) 0.646(3) 0.530(3) 0.063(16) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.1475 0.1378 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 Na1 101.50(11) . 3_666 ?
N1 P1 C16 107.70(16) . . ?
N1 P1 C13 109.82(17) . . ?
C16 P1 Na1 110.69(13) . 3_666 ?
C16 P1 C13 101.78(18) . . ?
C13 P1 Na1 124.65(13) . 3_666 ?
N3 P2 Na1 99.72(11) . . ?
N3 P2 C3 110.06(17) . . ?
N3 P2 C6 108.42(16) . . ?
C3 P2 Na1 116.69(13) . . ?
C6 P2 Na1 120.32(13) . . ?
C6 P2 C3 101.44(17) . . ?
N1 Mg1 N2 82.05(11) . . ?
N1 Mg1 N4 111.08(15) . . ?
N3 Mg1 N1 129.26(13) . . ?
N3 Mg1 N2 82.84(12) . . ?
N3 Mg1 N4 111.00(16) . . ?
N4 Mg1 N2 140.94(14) . . ?
P1 Na1 P2 122.86(6) 3_666 . ?
P1 Na1 Mg1 60.22(4) 3_666 3_666 ?
P1 Na1 H4A 108.1(9) 3_666 . ?
P2 Na1 Mg1 154.12(7) . 3_666 ?
P2 Na1 H4A 91.4(9) . . ?
Mg1 Na1 H4A 112.6(9) 3_666 . ?
N4 Na1 P1 124.88(11) . 3_666 ?
N4 Na1 P1 90.77(10) 3_666 3_666 ?
N4 Na1 P2 124.25(11) 3_666 . ?
N4 Na1 P2 91.89(10) . . ?
N4 Na1 Mg1 106.72(11) . 3_666 ?
N4 Na1 Mg1 34.62(9) 3_666 3_666 ?
N4 Na1 N4 103.73(12) . 3_666 ?
N4 Na1 H4A 121.2(9) 3_666 . ?
N4 Na1 H4A 22.0(8) . . ?
P1 N1 Mg1 122.23(15) . . ?
C11 N1 P1 122.5(2) . . ?
C11 N1 Mg1 115.1(2) . . ?
C10 N2 Mg1 105.5(2) . . ?
C10 N2 C9 110.7(3) . . ?
C8 N2 Mg1 98.0(2) . . ?
C8 N2 C10 112.2(3) . . ?
C8 N2 C9 110.4(3) . . ?
C9 N2 Mg1 119.4(3) . . ?
P2 N3 Mg1 123.05(16) . . ?
C7 N3 P2 123.4(2) . . ?
C7 N3 Mg1 113.1(2) . . ?
Mg1 N4 Na1 102.13(16) . . ?
Mg1 N4 Na1 102.50(15) . 3_666 ?
Mg1 N4 H4A 116(2) . . ?
Mg1 N4 H4B 116(3) . . ?
Na1 N4 Na1 76.27(12) . 3_666 ?
Na1 N4 H4A 81(2) . . ?
Na1 N4 H4A 138(2) 3_666 . ?
Na1 N4 H4B 81(3) 3_666 . ?
Na1 N4 H4B 139(3) . . ?
H4A N4 H4B 95(4) . . ?
P2 C3 H3 106.2 . . ?
C2 C3 P2 118.4(3) . . ?
C2 C3 H3 106.2 . . ?
C2 C3 C1 110.5(3) . . ?
C1 C3 P2 108.5(3) . . ?
C1 C3 H3 106.2 . . ?
P2 C6 H6 109.1 . . ?
C5 C6 P2 107.9(3) . . ?
C5 C6 H6 109.1 . . ?
C4 C6 P2 111.5(3) . . ?
C4 C6 H6 109.1 . . ?
C4 C6 C5 110.1(3) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
N1 C11 C10 109.4(3) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N2 C10 C11 112.1(3) . . ?
N2 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C7 111.9(3) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
P1 C16 H16 108.8 . . ?
C15 C16 P1 108.6(3) . . ?
C15 C16 H16 108.8 . . ?
C15 C16 C17 110.8(4) . . ?
C17 C16 P1 110.9(3) . . ?
C17 C16 H16 108.8 . . ?
N3 C7 C8 108.8(3) . . ?
N3 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
P1 C13 H13 106.5 . . ?
C14 C13 P1 118.4(3) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C12 110.7(4) . . ?
C12 C13 P1 107.6(3) . . ?
C12 C13 H13 106.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C4 H4C 109.5 . . ?
C6 C4 H4D 109.5 . . ?
C6 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Na1 2.8360(17) 3_666 ?
P1 N1 1.646(3) . ?
P1 C16 1.864(4) . ?
P1 C13 1.868(4) . ?
P2 Na1 2.8482(18) . ?
P2 N3 1.649(3) . ?
P2 C3 1.858(4) . ?
P2 C6 1.851(4) . ?
Mg1 N1 2.015(3) . ?
Mg1 N2 2.189(3) . ?
Mg1 N3 2.006(3) . ?
Mg1 N4 2.018(4) . ?
Na1 P1 2.8359(17) 3_666 ?
Na1 Mg1 3.4689(18) 3_666 ?
Na1 N4 2.418(4) 3_666 ?
Na1 N4 2.391(4) . ?
Na1 H4A 2.42(4) . ?
N1 C11 1.469(4) . ?
N2 C10 1.478(4) . ?
N2 C8 1.472(5) . ?
N2 C9 1.484(4) . ?
N3 C7 1.472(4) . ?
N4 Na1 2.418(4) 3_666 ?
N4 H4A 0.92(4) . ?
N4 H4B 0.80(4) . ?
C3 H3 1.0000 . ?
C3 C2 1.530(5) . ?
C3 C1 1.531(5) . ?
C6 H6 1.0000 . ?
C6 C5 1.536(5) . ?
C6 C4 1.529(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.520(5) . ?
C16 H16 1.0000 . ?
C16 C15 1.518(5) . ?
C16 C17 1.525(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.517(5) . ?
C13 C12 1.538(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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
P1 N1 C11 C10 -150.5(3) . . . . ?
P2 N3 C7 C8 -158.7(3) . . . . ?
Mg1 N1 C11 C10 26.2(4) . . . . ?
Mg1 N2 C10 C11 38.8(4) . . . . ?
Mg1 N2 C8 C7 53.0(3) . . . . ?
Mg1 N3 C7 C8 13.4(4) . . . . ?
Na1 P1 N1 Mg1 -7.56(19) 3_666 . . . ?
Na1 P1 N1 C11 168.9(3) 3_666 . . . ?
Na1 P1 C16 C15 -52.1(3) 3_666 . . . ?
Na1 P1 C16 C17 69.9(3) 3_666 . . . ?
Na1 P1 C13 C14 -169.5(3) 3_666 . . . ?
Na1 P1 C13 C12 64.1(3) 3_666 . . . ?
Na1 P2 N3 Mg1 10.4(2) . . . . ?
Na1 P2 N3 C7 -178.3(3) . . . . ?
Na1 P2 C3 C2 177.8(3) . . . . ?
Na1 P2 C3 C1 50.8(3) . . . . ?
Na1 P2 C6 C5 -54.7(3) . . . . ?
Na1 P2 C6 C4 66.3(3) . . . . ?
N1 P1 C16 C15 58.1(3) . . . . ?
N1 P1 C16 C17 -179.9(3) . . . . ?
N1 P1 C13 C14 70.0(4) . . . . ?
N1 P1 C13 C12 -56.3(3) . . . . ?
N1 C11 C10 N2 -44.0(4) . . . . ?
N2 C8 C7 N3 -48.0(4) . . . . ?
N3 P2 C3 C2 65.2(3) . . . . ?
N3 P2 C3 C1 -61.8(3) . . . . ?
N3 P2 C6 C5 59.0(3) . . . . ?
N3 P2 C6 C4 180.0(3) . . . . ?
C3 P2 N3 Mg1 133.58(19) . . . . ?
C3 P2 N3 C7 -55.1(3) . . . . ?
C3 P2 C6 C5 174.8(3) . . . . ?
C3 P2 C6 C4 -64.2(3) . . . . ?
C6 P2 N3 Mg1 -116.3(2) . . . . ?
C6 P2 N3 C7 55.0(3) . . . . ?
C6 P2 C3 C2 -49.5(3) . . . . ?
C6 P2 C3 C1 -176.4(3) . . . . ?
C10 N2 C8 C7 163.4(3) . . . . ?
C8 N2 C10 C11 -66.8(4) . . . . ?
C16 P1 N1 Mg1 -123.9(2) . . . . ?
C16 P1 N1 C11 52.5(3) . . . . ?
C16 P1 C13 C14 -43.9(4) . . . . ?
C16 P1 C13 C12 -170.2(3) . . . . ?
C13 P1 N1 Mg1 126.1(2) . . . . ?
C13 P1 N1 C11 -57.5(3) . . . . ?
C13 P1 C16 C15 173.5(3) . . . . ?
C13 P1 C16 C17 -64.5(3) . . . . ?
C9 N2 C10 C11 169.3(3) . . . . ?
C9 N2 C8 C7 -72.6(4) . . . . ?
