#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/31/7043148.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_7043148
loop_
_publ_author_name
'Zhang, Wan-Ying'
'Tian, Yong-Mei'
'Li, Hongfeng'
'Chen, Peng'
'Zhang, Yiquan'
'Yan, Pengfei'
'Sun, Wenbin'
_publ_section_title
;
 Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the
 impact of long-range f-f ferromagnetic interactions on suppressing
 quantum tunnelling of magnetization leading to slow magnetic relaxation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01395G
_journal_year                    2017
_chemical_formula_sum            'C74 H50 Cl6 Er2 Mg N8 O8'
_chemical_formula_weight         1750.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.236(4)
_cell_angle_beta                 102.557(5)
_cell_angle_gamma                105.202(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2340(6)
_cell_length_b                   11.6835(4)
_cell_length_c                   15.1607(8)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8789
_cell_measurement_theta_min      3.0629
_cell_volume                     1701.52(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.943
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    2.758
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         5.257
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0969
_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)+(0.0644P)²+55.6132P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6860
_reflns_number_total             7650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01395g2.cif
_cod_data_source_block           zwy263-2
_cod_original_cell_volume        1701.52(15)
_cod_database_code               7043148
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.716
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Er1 Er 0.90211(7) 0.61170(6) 0.31662(4) 0.0344(2) Uani 1 1 d . . .
Mg1 Mg 1.0000 0.5000 0.5000 0.0377(15) Uani 1 2 d S . P
O2 O 1.1887(11) 0.5376(9) 0.5947(7) 0.040(2) Uani 1 1 d . . .
O4 O 0.9692(11) 0.6663(9) 0.4703(7) 0.044(2) Uani 1 1 d . . .
O3 O 1.0657(11) 0.5186(10) 0.3802(7) 0.046(3) Uani 1 1 d . . .
O1 O 0.8263(12) 0.7015(11) 0.1917(7) 0.051(3) Uani 1 1 d . . .
N2 N 1.2709(14) 0.5613(12) 0.7755(8) 0.043(3) Uani 1 1 d . . .
N1 N 0.6880(14) 0.6669(12) 0.3224(9) 0.047(3) Uani 1 1 d . . .
N4 N 1.0490(14) 0.8195(11) 0.3537(10) 0.046(3) Uani 1 1 d . . .
N3 N 1.0566(14) 0.5852(12) 0.2132(9) 0.044(3) Uani 1 1 d . . .
C9 C 0.6451(17) 0.7320(15) 0.2548(11) 0.048(4) Uani 1 1 d . . .
C10 C 1.2846(15) 0.6357(13) 0.6311(11) 0.040(3) Uani 1 1 d . . .
C18 C 1.3294(15) 0.6523(13) 0.7274(11) 0.042(3) Uani 1 1 d . . .
C19 C 1.1498(17) 0.4848(14) 0.3345(11) 0.044(3) Uani 1 1 d . . .
C27 C 1.1494(16) 0.5235(14) 0.2479(10) 0.042(3) Uani 1 1 d . . .
C29 C 1.0402(15) 0.7742(13) 0.5045(10) 0.039(3) Uani 1 1 d . . .
C1 C 0.7253(18) 0.7492(14) 0.1875(11) 0.047(4) Uani 1 1 d . . .
C2 C 0.686(2) 0.8193(18) 0.1168(13) 0.066(5) Uani 1 1 d . . .
H2 H 0.7343 0.8338 0.0710 0.079 Uiso 1 1 calc R U .
C37 C 1.0848(16) 0.8595(14) 0.4421(11) 0.043(3) Uani 1 1 d . . .
C8 C 0.6157(19) 0.6453(19) 0.3860(14) 0.063(5) Uani 1 1 d . . .
H8 H 0.6428 0.5975 0.4307 0.075 Uiso 1 1 calc R U .
C14 C 1.4344(18) 0.7585(15) 0.7719(14) 0.057(5) Uani 1 1 d . . .
C23 C 1.2397(19) 0.4939(17) 0.1955(13) 0.057(4) Uani 1 1 d . . .
C13 C 1.4912(19) 0.8417(17) 0.7147(19) 0.074(7) Uani 1 1 d . . .
H13 H 1.5657 0.9068 0.7404 0.089 Uiso 1 1 calc R U .
C26 C 1.053(2) 0.6219(18) 0.1315(13) 0.063(5) Uani 1 1 d . . .
H26 H 0.9918 0.6658 0.1086 0.076 Uiso 1 1 calc R U .
C17 C 1.317(2) 0.5718(19) 0.8636(12) 0.064(5) Uani 1 1 d . . .
H17 H 1.2809 0.5097 0.8963 0.077 Uiso 1 1 calc R U .
C36 C 1.090(2) 0.8937(17) 0.2924(14) 0.062(5) Uani 1 1 d . . .
H36 H 1.0698 0.8663 0.2316 0.074 Uiso 1 1 calc R U .
C12 C 1.444(2) 0.8309(17) 0.6290(19) 0.072(6) Uani 1 1 d . . .
H12 H 1.4770 0.8931 0.5953 0.086 Uiso 1 1 calc R U .
C25 C 1.140(2) 0.597(2) 0.0775(13) 0.069(5) Uani 1 1 d . . .
H25 H 1.1330 0.6213 0.0192 0.083 Uiso 1 1 calc R U .
C24 C 1.233(2) 0.537(2) 0.1112(14) 0.069(6) Uani 1 1 d . . .
H24 H 1.2940 0.5246 0.0770 0.082 Uiso 1 1 calc R U .
C15 C 1.478(2) 0.761(2) 0.8655(16) 0.080(7) Uani 1 1 d . . .
H15 H 1.5484 0.8253 0.8971 0.097 Uiso 1 1 calc R U .
C11 C 1.340(2) 0.7233(16) 0.5819(16) 0.063(5) Uani 1 1 d . . .
H11 H 1.3120 0.7153 0.5190 0.076 Uiso 1 1 calc R U .
C30 C 1.0722(18) 0.8179(15) 0.5948(13) 0.052(4) Uani 1 1 d . . .
H30 H 1.0430 0.7662 0.6368 0.062 Uiso 1 1 calc R U .
C5 C 0.533(2) 0.7812(19) 0.2524(15) 0.067(5) Uani 1 1 d . . .
C35 C 1.166(2) 1.0156(17) 0.3211(17) 0.071(6) Uani 1 1 d . . .
H35 H 1.1918 1.0670 0.2781 0.085 Uiso 1 1 calc R U .
C33 C 1.1617(18) 0.9804(16) 0.4733(14) 0.056(4) Uani 1 1 d . . .
C6 C 0.464(2) 0.758(2) 0.3212(16) 0.071(6) Uani 1 1 d . . .
H6 H 0.3889 0.7892 0.3216 0.086 Uiso 1 1 calc R U .
C21 C 1.326(2) 0.3879(19) 0.3206(14) 0.063(5) Uani 1 1 d . . .
H21 H 1.3917 0.3550 0.3549 0.076 Uiso 1 1 calc R U .
C4 C 0.497(3) 0.852(2) 0.1811(17) 0.079(7) Uani 1 1 d . . .
H4 H 0.4241 0.8862 0.1783 0.095 Uiso 1 1 calc R U .
C32 C 1.191(2) 1.0133(18) 0.5690(16) 0.067(5) Uani 1 1 d . . .
H32 H 1.2431 1.0902 0.5917 0.080 Uiso 1 1 calc R U .
C7 C 0.505(2) 0.688(2) 0.3911(16) 0.074(6) Uani 1 1 d . . .
H7 H 0.4589 0.6708 0.4379 0.089 Uiso 1 1 calc R U .
C3 C 0.573(3) 0.867(2) 0.1169(19) 0.090(8) Uani 1 1 d . . .
H3 H 0.5485 0.9116 0.0694 0.109 Uiso 1 1 calc R U .
C34 C 1.201(2) 1.0577(17) 0.4106(18) 0.072(6) Uani 1 1 d . . .
H34 H 1.2505 1.1366 0.4285 0.086 Uiso 1 1 calc R U .
C22 C 1.327(2) 0.429(2) 0.2348(16) 0.072(6) Uani 1 1 d . . .
H22 H 1.3891 0.4110 0.2034 0.087 Uiso 1 1 calc R U .
C31 C 1.145(2) 0.9344(19) 0.6256(15) 0.067(5) Uani 1 1 d . . .
H31 H 1.1629 0.9584 0.6869 0.080 Uiso 1 1 calc R U .
C16 C 1.419(3) 0.671(2) 0.9114(17) 0.091(8) Uani 1 1 d . . .
H16 H 1.4459 0.6752 0.9743 0.110 Uiso 1 1 calc R U .
Cl1 Cl 0.1942(17) 0.9053(10) 0.0136(9) 0.210(7) Uani 1 1 d . . .
Cl3 Cl 0.1002(19) 0.7757(15) -0.1569(9) 0.206(7) Uani 1 1 d . . .
Cl2 Cl -0.0883(17) 0.8199(18) -0.0753(15) 0.247(8) Uani 1 1 d . . .
C38 C 0.075(4) 0.881(3) -0.091(3) 0.125(12) Uani 1 1 d . . .
H38 H 0.0806 0.9548 -0.1211 0.150 Uiso 1 1 calc R U .
C20 C 1.2157(18) 0.4040(13) 0.3449(17) 0.075(7) Uani 1 1 d . U .
H20 H 1.1760 0.3427 0.3771 0.090 Uiso 1 1 calc R U .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Er1 O3 143.3(4) . .
O1 Er1 O4 134.7(4) . .
O3 Er1 O4 71.5(4) . .
O1 Er1 O2 138.8(4) . 2_766
O3 Er1 O2 69.1(4) . 2_766
O4 Er1 O2 66.1(4) . 2_766
O1 Er1 N1 68.1(4) . .
O3 Er1 N1 148.3(4) . .
O4 Er1 N1 85.7(4) . .
O2 Er1 N1 81.8(4) 2_766 .
O1 Er1 N2 80.2(4) . 2_766
O3 Er1 N2 98.6(4) . 2_766
O4 Er1 N2 132.9(4) . 2_766
O2 Er1 N2 67.3(4) 2_766 2_766
N1 Er1 N2 80.7(4) . 2_766
O1 Er1 N4 77.7(5) . .
O3 Er1 N4 97.9(4) . .
O4 Er1 N4 67.0(4) . .
O2 Er1 N4 133.1(4) 2_766 .
N1 Er1 N4 92.9(4) . .
N2 Er1 N4 157.8(5) 2_766 .
O1 Er1 N3 76.6(4) . .
O3 Er1 N3 66.8(4) . .
O4 Er1 N3 127.0(4) . .
O2 Er1 N3 122.9(4) 2_766 .
N1 Er1 N3 143.7(4) . .
N2 Er1 N3 85.3(4) 2_766 .
N4 Er1 N3 87.6(4) . .
O1 Er1 Mg1 175.5(3) . .
O3 Er1 Mg1 40.5(3) . .
O4 Er1 Mg1 41.2(3) . .
O2 Er1 Mg1 40.8(2) 2_766 .
N1 Er1 Mg1 108.2(3) . .
N2 Er1 Mg1 102.1(3) 2_766 .
N4 Er1 Mg1 100.1(3) . .
N3 Er1 Mg1 107.3(3) . .
O3 Mg1 O3 180.0(6) . 2_766
O3 Mg1 O2 78.7(4) . 2_766
O3 Mg1 O2 101.3(4) 2_766 2_766
O3 Mg1 O2 101.3(4) . .
O3 Mg1 O2 78.7(4) 2_766 .
O2 Mg1 O2 180.0(5) 2_766 .
O3 Mg1 O4 80.4(4) . .
O3 Mg1 O4 99.6(4) 2_766 .
O2 Mg1 O4 75.1(4) 2_766 .
O2 Mg1 O4 104.9(4) . .
O3 Mg1 O4 99.6(4) . 2_766
O3 Mg1 O4 80.4(4) 2_766 2_766
O2 Mg1 O4 104.9(4) 2_766 2_766
O2 Mg1 O4 75.1(4) . 2_766
O4 Mg1 O4 180.0(6) . 2_766
O3 Mg1 Er1 45.9(3) . .
O3 Mg1 Er1 134.1(3) 2_766 .
O2 Mg1 Er1 47.7(3) 2_766 .
O2 Mg1 Er1 132.3(3) . .
O4 Mg1 Er1 46.6(3) . .
O4 Mg1 Er1 133.4(3) 2_766 .
O3 Mg1 Er1 134.1(3) . 2_766
O3 Mg1 Er1 45.9(3) 2_766 2_766
O2 Mg1 Er1 132.3(3) 2_766 2_766
O2 Mg1 Er1 47.7(3) . 2_766
O4 Mg1 Er1 133.4(3) . 2_766
O4 Mg1 Er1 46.6(3) 2_766 2_766
Er1 Mg1 Er1 180.0 . 2_766
C10 O2 Mg1 134.7(9) . .
C10 O2 Er1 121.9(9) . 2_766
Mg1 O2 Er1 91.5(4) . 2_766
C29 O4 Mg1 131.6(10) . .
C29 O4 Er1 123.1(9) . .
Mg1 O4 Er1 92.2(4) . .
C19 O3 Mg1 142.5(10) . .
C19 O3 Er1 123.3(9) . .
Mg1 O3 Er1 93.6(4) . .
C1 O1 Er1 120.7(10) . .
C17 N2 C18 117.6(14) . .
C17 N2 Er1 126.6(12) . 2_766
C18 N2 Er1 115.6(9) . 2_766
C8 N1 C9 117.6(15) . .
C8 N1 Er1 127.4(12) . .
C9 N1 Er1 114.9(11) . .
C36 N4 C37 119.2(15) . .
C36 N4 Er1 124.8(13) . .
C37 N4 Er1 116.0(10) . .
C26 N3 C27 119.0(14) . .
C26 N3 Er1 127.0(12) . .
C27 N3 Er1 114.0(9) . .
N1 C9 C5 122.6(18) . .
N1 C9 C1 114.6(14) . .
C5 C9 C1 122.8(17) . .
O2 C10 C11 123.4(17) . .
O2 C10 C18 118.2(13) . .
C11 C10 C18 118.4(16) . .
N2 C18 C10 116.9(13) . .
N2 C18 C14 122.0(15) . .
C10 C18 C14 121.1(16) . .
C20 C19 O3 133.2(16) . .
C20 C19 C27 107.8(16) . .
O3 C19 C27 117.5(14) . .
N3 C27 C19 117.8(13) . .
N3 C27 C23 121.3(15) . .
C19 C27 C23 120.9(15) . .
O4 C29 C30 126.9(15) . .
O4 C29 C37 117.3(13) . .
C30 C29 C37 115.7(14) . .
O1 C1 C2 122.9(17) . .
O1 C1 C9 120.8(15) . .
C2 C1 C9 116.3(16) . .
C3 C2 C1 119(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
N4 C37 C33 122.4(15) . .
N4 C37 C29 116.3(13) . .
C33 C37 C29 121.3(15) . .
N1 C8 C7 125(2) . .
N1 C8 H8 117.3 . .
C7 C8 H8 117.3 . .
C15 C14 C13 127.2(19) . .
C15 C14 C18 116.1(19) . .
C13 C14 C18 116.3(18) . .
C22 C23 C24 125.9(18) . .
C22 C23 C27 117.4(17) . .
C24 C23 C27 116.7(17) . .
C12 C13 C14 122.4(18) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
N3 C26 C25 122.3(18) . .
N3 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
N2 C17 C16 124(2) . .
N2 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
N4 C36 C35 119.8(19) . .
N4 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C13 C12 C11 122.0(19) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C24 C25 C26 119.4(18) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C24 C23 121.3(17) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C16 C15 C14 121(2) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C10 C11 C12 119(2) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C31 C30 C29 123.5(19) . .
C31 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C6 C5 C9 117(2) . .
C6 C5 C4 123(2) . .
C9 C5 C4 120(2) . .
C34 C35 C36 121.4(18) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C34 C33 C37 118.7(18) . .
C34 C33 C32 124.0(18) . .
C37 C33 C32 117.3(17) . .
C5 C6 C7 120.7(19) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C20 C21 C22 108.6(18) . .
C20 C21 H21 125.7 . .
C22 C21 H21 125.7 . .
C3 C4 C5 117(2) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C31 C32 C33 120.7(18) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C8 C7 C6 116(2) . .
C8 C7 H7 121.9 . .
C6 C7 H7 121.9 . .
C4 C3 C2 125(2) . .
C4 C3 H3 117.5 . .
C2 C3 H3 117.5 . .
C35 C34 C33 118.4(18) . .
C35 C34 H34 120.8 . .
C33 C34 H34 120.8 . .
C23 C22 C21 121.8(17) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C32 C31 C30 121(2) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C15 C16 C17 120(2) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
Cl3 C38 Cl2 103(2) . .
Cl3 C38 Cl1 111(2) . .
Cl2 C38 Cl1 109(2) . .
Cl3 C38 H38 111.1 . .
Cl2 C38 H38 111.1 . .
Cl1 C38 H38 111.1 . .
C19 C20 C21 135.0(17) . .
C19 C20 H20 112.5 . .
C21 C20 H20 112.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.272(11) .
Er1 O3 2.283(10) .
Er1 O4 2.305(10) .
Er1 O2 2.347(10) 2_766
Er1 N1 2.459(13) .
Er1 N2 2.470(13) 2_766
Er1 N4 2.476(13) .
Er1 N3 2.523(13) .
Er1 Mg1 3.1729(7) .
Mg1 O3 2.066(10) .
Mg1 O3 2.066(10) 2_766
Mg1 O2 2.075(10) 2_766
Mg1 O2 2.075(10) .
Mg1 O4 2.092(11) .
Mg1 O4 2.092(11) 2_766
Mg1 Er1 3.1729(7) 2_766
O2 C10 1.315(18) .
O2 Er1 2.347(10) 2_766
O4 C29 1.309(17) .
O3 C19 1.343(18) .
O1 C1 1.287(19) .
N2 C17 1.31(2) .
N2 C18 1.38(2) .
N2 Er1 2.470(13) 2_766
N1 C8 1.33(2) .
N1 C9 1.36(2) .
N4 C36 1.34(2) .
N4 C37 1.35(2) .
N3 C26 1.32(2) .
N3 C27 1.36(2) .
C9 C5 1.40(2) .
C9 C1 1.43(2) .
C10 C11 1.35(2) .
C10 C18 1.42(2) .
C18 C14 1.45(2) .
C19 C20 1.29(2) .
C19 C27 1.40(2) .
C27 C23 1.44(2) .
C29 C30 1.39(2) .
C29 C37 1.44(2) .
C1 C2 1.41(2) .
C2 C3 1.41(3) .
C2 H2 0.9300 .
C37 C33 1.44(2) .
C8 C7 1.37(3) .
C8 H8 0.9300 .
C14 C15 1.39(3) .
C14 C13 1.41(3) .
C23 C22 1.37(3) .
C23 C24 1.38(3) .
C13 C12 1.27(3) .
C13 H13 0.9300 .
C26 C25 1.41(3) .
C26 H26 0.9300 .
C17 C16 1.40(3) .
C17 H17 0.9300 .
C36 C35 1.44(3) .
C36 H36 0.9300 .
C12 C11 1.47(3) .
C12 H12 0.9300 .
C25 C24 1.34(3) .
C25 H25 0.9300 .
C24 H24 0.9300 .
C15 C16 1.35(4) .
C15 H15 0.9300 .
C11 H11 0.9300 .
C30 C31 1.39(3) .
C30 H30 0.9300 .
C5 C6 1.38(3) .
C5 C4 1.42(3) .
C35 C34 1.37(3) .
C35 H35 0.9300 .
C33 C34 1.38(3) .
C33 C32 1.44(3) .
C6 C7 1.42(3) .
C6 H6 0.9300 .
C21 C20 1.31(2) .
C21 C22 1.40(3) .
C21 H21 0.9300 .
C4 C3 1.36(4) .
C4 H4 0.9300 .
C32 C31 1.34(3) .
C32 H32 0.9300 .
C7 H7 0.9300 .
C3 H3 0.9300 .
C34 H34 0.9300 .
C22 H22 0.9300 .
C31 H31 0.9300 .
C16 H16 0.9300 .
Cl1 C38 1.74(4) .
Cl3 C38 1.67(3) .
Cl2 C38 1.71(4) .
C38 H38 0.9800 .
C20 H20 0.9300 .
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
C8 N1 C9 C5 3(2) .
Er1 N1 C9 C5 -173.4(13) .
C8 N1 C9 C1 -178.5(15) .
Er1 N1 C9 C1 4.9(18) .
Mg1 O2 C10 C11 -49(2) .
Er1 O2 C10 C11 179.6(12) 2_766
Mg1 O2 C10 C18 128.7(13) .
Er1 O2 C10 C18 -2.5(17) 2_766
C17 N2 C18 C10 175.7(16) .
Er1 N2 C18 C10 -0.4(17) 2_766
C17 N2 C18 C14 -3(2) .
Er1 N2 C18 C14 -178.8(12) 2_766
O2 C10 C18 N2 2(2) .
C11 C10 C18 N2 179.9(14) .
O2 C10 C18 C14 -179.7(14) .
C11 C10 C18 C14 -2(2) .
Mg1 O3 C19 C20 13(3) .
Er1 O3 C19 C20 -155.4(19) .
Mg1 O3 C19 C27 177.4(12) .
Er1 O3 C19 C27 9(2) .
C26 N3 C27 C19 -179.5(16) .
Er1 N3 C27 C19 -0.9(18) .
C26 N3 C27 C23 -2(2) .
Er1 N3 C27 C23 176.1(12) .
C20 C19 C27 N3 163.4(16) .
O3 C19 C27 N3 -5(2) .
C20 C19 C27 C23 -14(2) .
O3 C19 C27 C23 178.2(15) .
Mg1 O4 C29 C30 -57(2) .
Er1 O4 C29 C30 172.8(12) .
Mg1 O4 C29 C37 125.9(12) .
Er1 O4 C29 C37 -4.0(18) .
Er1 O1 C1 C2 171.6(13) .
Er1 O1 C1 C9 -9(2) .
N1 C9 C1 O1 2(2) .
C5 C9 C1 O1 -179.4(16) .
N1 C9 C1 C2 -178.5(15) .
C5 C9 C1 C2 0(3) .
O1 C1 C2 C3 179.1(18) .
C9 C1 C2 C3 0(3) .
C36 N4 C37 C33 2(2) .
Er1 N4 C37 C33 -175.7(12) .
C36 N4 C37 C29 -178.4(15) .
Er1 N4 C37 C29 3.6(17) .
O4 C29 C37 N4 0(2) .
C30 C29 C37 N4 -177.2(14) .
O4 C29 C37 C33 179.2(14) .
C30 C29 C37 C33 2(2) .
C9 N1 C8 C7 -3(3) .
Er1 N1 C8 C7 173.3(15) .
N2 C18 C14 C15 3(2) .
C10 C18 C14 C15 -175.2(17) .
N2 C18 C14 C13 176.7(16) .
C10 C18 C14 C13 -2(2) .
N3 C27 C23 C22 -178.2(18) .
C19 C27 C23 C22 -1(3) .
N3 C27 C23 C24 4(3) .
C19 C27 C23 C24 -179.4(18) .
C15 C14 C13 C12 179(2) .
C18 C14 C13 C12 7(3) .
C27 N3 C26 C25 2(3) .
Er1 N3 C26 C25 -176.6(15) .
C18 N2 C17 C16 2(3) .
Er1 N2 C17 C16 177.9(18) 2_766
C37 N4 C36 C35 -3(3) .
Er1 N4 C36 C35 174.9(14) .
C14 C13 C12 C11 -8(3) .
N3 C26 C25 C24 -2(4) .
C26 C25 C24 C23 4(4) .
C22 C23 C24 C25 178(2) .
C27 C23 C24 C25 -4(3) .
C13 C14 C15 C16 -176(2) .
C18 C14 C15 C16 -3(3) .
O2 C10 C11 C12 178.5(15) .
C18 C10 C11 C12 1(2) .
C13 C12 C11 C10 4(3) .
O4 C29 C30 C31 -178.4(16) .
C37 C29 C30 C31 -2(2) .
N1 C9 C5 C6 -2(3) .
C1 C9 C5 C6 179.9(17) .
N1 C9 C5 C4 178.0(17) .
C1 C9 C5 C4 0(3) .
N4 C36 C35 C34 2(3) .
N4 C37 C33 C34 -1(3) .
C29 C37 C33 C34 -179.9(16) .
N4 C37 C33 C32 178.8(16) .
C29 C37 C33 C32 -1(2) .
C9 C5 C6 C7 0(3) .
C4 C5 C6 C7 -180(2) .
C6 C5 C4 C3 -179(2) .
C9 C5 C4 C3 1(3) .
C34 C33 C32 C31 177.6(19) .
C37 C33 C32 C31 -2(3) .
N1 C8 C7 C6 1(3) .
C5 C6 C7 C8 0(3) .
C5 C4 C3 C2 -1(4) .
C1 C2 C3 C4 1(4) .
C36 C35 C34 C33 0(3) .
C37 C33 C34 C35 0(3) .
C32 C33 C34 C35 -180(2) .
C24 C23 C22 C21 -180(2) .
C27 C23 C22 C21 3(3) .
C20 C21 C22 C23 11(3) .
C33 C32 C31 C30 2(3) .
C29 C30 C31 C32 -1(3) .
C14 C15 C16 C17 3(4) .
N2 C17 C16 C15 -2(4) .
O3 C19 C20 C21 -157(3) .
C27 C19 C20 C21 38(4) .
C22 C21 C20 C19 -37(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139170866
