#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/00/1520013.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_1520013
loop_
_publ_author_name
'Moreno Pineda, Eufemio'
'Chilton, Nicholas F.'
'Tuna, Floriana'
'Winpenny, Richard E. P.'
'McInnes, Eric J. L.'
_publ_section_title
;
 Systematic Study of a Family of Butterfly-Like {M ₂ Ln
 ₂ } Molecular Magnets (M = Mg II , Mn
 III , Co II , Ni II , and Cu
 II ; Ln = Y III , Gd III , Tb
 III , Dy III , Ho III , and Er
 III )
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5930
_journal_page_last               5941
_journal_paper_doi               10.1021/acs.inorgchem.5b00746
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C50 H90 Er2 Mg2 O22, 2(C6 H16 N)'
_chemical_formula_sum            'C62 H122 Er2 Mg2 N2 O22'
_chemical_formula_weight         1630.75
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                98.689(4)
_cell_angle_beta                 107.817(4)
_cell_angle_gamma                116.987(5)
_cell_formula_units_Z            1
_cell_length_a                   12.9581(7)
_cell_length_b                   14.1259(6)
_cell_length_c                   14.2362(6)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.6810
_cell_measurement_theta_min      3.2670
_cell_volume                     2077.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 16.1428
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega   19.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000   90.0000 43

  2 omega  -10.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000  -30.0000 103

  3 omega  -10.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000 -150.0000 91

  4 omega  -66.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   19.0000  150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0620112000
_diffrn_orient_matrix_UB_12      0.0269565000
_diffrn_orient_matrix_UB_13      0.0011768000
_diffrn_orient_matrix_UB_21      0.0260629000
_diffrn_orient_matrix_UB_22      0.0333056000
_diffrn_orient_matrix_UB_23      0.0533498000
_diffrn_orient_matrix_UB_31      0.0090063000
_diffrn_orient_matrix_UB_32      -0.0419410000
_diffrn_orient_matrix_UB_33      0.0159170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12575
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.158
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0473
_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)+(0.0380P)²+1.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7318
_reflns_number_total             8395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            MgEr.cif
_cod_data_source_block           MgEr
_cod_original_cell_volume        2077.64(19)
_cod_database_code               1520013
_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.
;
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C15B) = Uanis(C14) = Uanis(C14B) = Uanis(C15) = Uanis(C13B) = Uanis(C13)
3. Others
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2013-04-20
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.46388(2) 0.66152(2) 0.13653(2) 0.02311(9) Uani 1 1 d . . . . .
Mg1 Mg 0.48139(17) 0.42385(14) 0.07243(14) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.3950(3) 0.7492(3) 0.2207(3) 0.0313(9) Uani 1 1 d . . . . .
O2 O 0.3762(4) 0.8414(3) 0.3473(3) 0.0374(10) Uani 1 1 d . . . . .
O3 O 0.6367(4) 0.8488(3) 0.1754(3) 0.0413(11) Uani 1 1 d . . . . .
O4 O 0.6302(4) 0.3038(3) 0.0064(3) 0.0321(9) Uani 1 1 d . . . . .
O5 O 0.3356(4) 0.5176(3) 0.1812(3) 0.0331(9) Uani 1 1 d . . . . .
O6 O 0.3559(4) 0.3695(3) 0.1383(3) 0.0346(9) Uani 1 1 d . . . . .
O7 O 0.6266(4) 0.7198(3) 0.3144(3) 0.0328(9) Uani 1 1 d . . . . .
O8 O 0.5932(3) 0.5781(3) 0.1974(3) 0.0272(8) Uani 1 1 d . . . . .
O14 O 0.4006(3) 0.5077(3) 0.0019(3) 0.0223(7) Uani 1 1 d . . . . .
O15 O 0.6246(3) 0.7145(3) 0.0657(3) 0.0282(8) Uani 1 1 d . . . . .
O30 O 0.5791(4) 0.3526(3) 0.1345(3) 0.0346(9) Uani 1 1 d . . . . .
C1 C 0.3312(5) 0.7776(4) 0.2553(4) 0.0279(12) Uani 1 1 d . . . . .
C2 C 0.1936(6) 0.7360(6) 0.1825(5) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.1137(8) 0.7119(10) 0.2433(8) 0.125(4) Uani 1 1 d . U . . .
H3A H 0.0254 0.6768 0.1960 0.187 Uiso 1 1 calc GR . . . .
H3B H 0.1409 0.7814 0.2938 0.187 Uiso 1 1 calc GR . . . .
H3C H 0.1237 0.6621 0.2791 0.187 Uiso 1 1 calc GR . . . .
C4 C 0.1379(6) 0.6324(6) 0.0894(5) 0.0504(18) Uani 1 1 d . . . . .
H4A H 0.1878 0.6505 0.0497 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.0513 0.6078 0.0457 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.1392 0.5730 0.1138 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.1975(10) 0.8325(8) 0.1457(8) 0.125(4) Uani 1 1 d . U . . .
H5A H 0.2599 0.8583 0.1176 0.187 Uiso 1 1 calc GR . . . .
H5B H 0.2202 0.8935 0.2040 0.187 Uiso 1 1 calc GR . . . .
H5C H 0.1148 0.8067 0.0923 0.187 Uiso 1 1 calc GR . . . .
C6 C 0.6841(5) 0.8189(4) 0.1217(4) 0.0285(12) Uani 1 1 d . . . . .
C7 C 0.8098(5) 0.9023(4) 0.1221(5) 0.0335(13) Uani 1 1 d . . . . .
C8 C 0.8896(6) 0.8488(5) 0.1284(6) 0.0496(17) Uani 1 1 d . . . . .
H8A H 0.8437 0.7804 0.0694 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.9064 0.8318 0.1922 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.9692 0.9005 0.1277 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.7788(7) 0.9267(6) 0.0193(6) 0.0576(19) Uani 1 1 d . . . . .
H9A H 0.7224 0.9543 0.0135 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.7379 0.8585 -0.0388 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.8564 0.9827 0.0188 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.8821(6) 1.0103(5) 0.2174(6) 0.0520(18) Uani 1 1 d . . . . .
H10A H 0.9620 1.0627 0.2176 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.8981 0.9921 0.2806 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.8315 1.0436 0.2137 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.6261(5) 0.3067(5) 0.0939(5) 0.0330(13) Uani 1 1 d . . . . .
C12 C 0.6844(7) 0.2506(6) 0.1577(6) 0.0503(18) Uani 1 1 d . . . . .
C16 C 0.3103(5) 0.4183(5) 0.1762(4) 0.0287(12) Uani 1 1 d . . . . .
C17 C 0.2130(5) 0.3515(5) 0.2175(4) 0.0318(13) Uani 1 1 d . . . . .
C18 C 0.1975(10) 0.4283(7) 0.2909(8) 0.117(5) Uani 1 1 d . . . . .
H18A H 0.1699 0.4705 0.2548 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.2779 0.4795 0.3508 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.1349 0.3835 0.3137 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.2527(9) 0.2817(11) 0.2704(9) 0.116(5) Uani 1 1 d . . . . .
H19A H 0.3345 0.3307 0.3295 0.174 Uiso 1 1 calc GR . . . .
H19B H 0.2588 0.2318 0.2216 0.174 Uiso 1 1 calc GR . . . .
H19C H 0.1904 0.2381 0.2940 0.174 Uiso 1 1 calc GR . . . .
C20 C 0.0860(6) 0.2754(7) 0.1250(6) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.0231 0.2321 0.1483 0.099 Uiso 1 1 calc GR . . . .
H20B H 0.0921 0.2252 0.0766 0.099 Uiso 1 1 calc GR . . . .
H20C H 0.0611 0.3202 0.0908 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.6516(5) 0.6458(4) 0.2903(4) 0.0249(11) Uani 1 1 d . . . . .
C22 C 0.7522(5) 0.6363(5) 0.3706(4) 0.0297(12) Uani 1 1 d . . . . .
C23 C 0.8336(6) 0.7413(5) 0.4699(5) 0.0416(15) Uani 1 1 d . . . . .
H23A H 0.7799 0.7474 0.5011 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.8740 0.8074 0.4519 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.8979 0.7348 0.5189 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.8378(6) 0.6242(5) 0.3225(5) 0.0402(15) Uani 1 1 d . . . . .
H24A H 0.8779 0.6889 0.3026 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.7870 0.5570 0.2616 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.9023 0.6193 0.3731 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.6777(6) 0.5300(5) 0.3960(5) 0.0439(15) Uani 1 1 d . . . . .
H25A H 0.7367 0.5217 0.4489 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.6298 0.4645 0.3337 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.6201 0.5375 0.4212 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.6670(17) 0.2597(16) 0.2566(14) 0.090(3) Uani 0.625(9) 1 d . . P A 1
H13A H 0.7171 0.3375 0.3010 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H13B H 0.6944 0.2171 0.2923 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H13C H 0.5783 0.2302 0.2403 0.135 Uiso 0.625(9) 1 calc GR . P A 1
C14 C 0.6098(16) 0.1298(14) 0.0992(14) 0.090(3) Uani 0.625(9) 1 d . . P A 1
H14A H 0.5205 0.1015 0.0787 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H14B H 0.6352 0.0915 0.1425 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H14C H 0.6244 0.1168 0.0376 0.135 Uiso 0.625(9) 1 calc GR . P A 1
C15 C 0.8220(15) 0.3063(15) 0.1784(14) 0.090(3) Uani 0.625(9) 1 d . . P A 1
H15A H 0.8290 0.2909 0.1133 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H15B H 0.8619 0.2774 0.2241 0.135 Uiso 0.625(9) 1 calc GR . P A 1
H15C H 0.8639 0.3864 0.2112 0.135 Uiso 0.625(9) 1 calc GR . P A 1
C13B C 0.750(3) 0.311(3) 0.277(2) 0.090(3) Uani 0.375(9) 1 d . . P A 2
H13D H 0.7575 0.2602 0.3123 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H13E H 0.6994 0.3359 0.2975 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H13F H 0.8334 0.3755 0.2969 0.135 Uiso 0.375(9) 1 calc GR . P A 2
C14B C 0.735(3) 0.194(3) 0.098(2) 0.090(3) Uani 0.375(9) 1 d . . P A 2
H14D H 0.7665 0.1559 0.1380 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H14E H 0.8035 0.2502 0.0869 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H14F H 0.6671 0.1394 0.0308 0.135 Uiso 0.375(9) 1 calc GR . P A 2
C15B C 0.561(3) 0.135(2) 0.150(2) 0.090(3) Uani 0.375(9) 1 d . . P A 2
H15D H 0.4944 0.1001 0.0795 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H15E H 0.5300 0.1531 0.1982 0.135 Uiso 0.375(9) 1 calc GR . P A 2
H15F H 0.5867 0.0830 0.1661 0.135 Uiso 0.375(9) 1 calc GR . P A 2
N1 N 0.3942(4) 0.1252(4) 0.5430(3) 0.0246(9) Uani 1 1 d . . . . .
H1A H 0.4687 0.1353 0.5833 0.029 Uiso 1 1 calc R . . . .
H1B H 0.3758 0.1638 0.5833 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2939(5) 0.0024(4) 0.5076(5) 0.0325(13) Uani 1 1 d . . . . .
H26 H 0.3147 -0.0405 0.4640 0.039 Uiso 1 1 calc R . . . .
C27 C 0.3004(7) -0.0325(5) 0.6035(5) 0.0443(16) Uani 1 1 d . . . . .
H27A H 0.2752 0.0051 0.6451 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.3864 -0.0118 0.6442 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.2438 -0.1128 0.5819 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.1621(6) -0.0216(5) 0.4414(6) 0.0528(18) Uani 1 1 d . . . . .
H28A H 0.1006 -0.1014 0.4167 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.1637 0.0033 0.3824 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.1388 0.0180 0.4832 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.4124(5) 0.1768(5) 0.4598(4) 0.0332(13) Uani 1 1 d . . . . .
H29 H 0.3322 0.1688 0.4157 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5141(6) 0.3010(5) 0.5172(5) 0.0480(17) Uani 1 1 d . . . . .
H30A H 0.5914 0.3089 0.5634 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.4849 0.3354 0.5573 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.5305 0.3375 0.4672 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.4517(8) 0.1201(6) 0.3925(5) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.4782 0.1629 0.3490 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.3805 0.0451 0.3490 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.5213 0.1161 0.4365 0.088 Uiso 1 1 calc GR . . . .
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'
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
Mg1 Er1 Mg1 54.87(5) 2_665 .
O1 Er1 Mg1 153.86(10) . 2_665
O1 Er1 Mg1 147.02(10) . .
O1 Er1 O3 84.62(13) . .
O1 Er1 O4 86.36(13) . 2_665
O1 Er1 O5 80.22(13) . .
O1 Er1 O7 83.54(12) . .
O1 Er1 O8 131.42(13) . .
O1 Er1 O14 144.36(12) . .
O1 Er1 O15 136.90(13) . .
O1 Er1 C6 110.73(14) . .
O1 Er1 C21 107.78(13) . .
O3 Er1 Mg1 122.81(10) . .
O3 Er1 Mg1 87.67(9) . 2_665
O3 Er1 O7 72.67(14) . .
O3 Er1 O8 97.98(13) . .
O3 Er1 O15 53.39(12) . .
O3 Er1 C6 26.32(13) . .
O3 Er1 C21 84.92(15) . .
O4 Er1 Mg1 113.35(9) 2_665 .
O4 Er1 Mg1 67.81(9) 2_665 2_665
O4 Er1 O3 81.79(15) 2_665 .
O4 Er1 O5 118.40(14) 2_665 .
O4 Er1 O7 153.27(13) 2_665 .
O4 Er1 O8 142.18(12) 2_665 .
O4 Er1 O14 78.21(12) 2_665 .
O4 Er1 O15 79.12(13) 2_665 .
O4 Er1 C6 80.73(15) 2_665 .
O4 Er1 C21 159.60(14) 2_665 .
O5 Er1 Mg1 67.27(9) . .
O5 Er1 Mg1 114.93(9) . 2_665
O5 Er1 O3 153.57(14) . .
O5 Er1 O7 84.16(13) . .
O5 Er1 O8 76.69(13) . .
O5 Er1 O15 142.02(12) . .
O5 Er1 C6 159.27(14) . .
O5 Er1 C21 79.33(14) . .
O7 Er1 Mg1 117.79(9) . 2_665
O7 Er1 Mg1 87.71(9) . .
O7 Er1 O8 52.22(11) . .
O7 Er1 C6 79.84(15) . .
O7 Er1 C21 26.09(12) . .
O8 Er1 Mg1 36.72(9) . .
O8 Er1 Mg1 74.38(8) . 2_665
O8 Er1 C6 83.09(13) . .
O8 Er1 C21 26.14(12) . .
O14 Er1 Mg1 36.23(8) . 2_665
O14 Er1 Mg1 35.47(9) . .
O14 Er1 O3 123.85(12) . .
O14 Er1 O5 79.33(12) . .
O14 Er1 O7 122.73(12) . .
O14 Er1 O8 70.62(12) . .
O14 Er1 O15 71.44(11) . .
O14 Er1 C6 98.33(14) . .
O14 Er1 C21 96.70(13) . .
O15 Er1 Mg1 74.88(8) . .
O15 Er1 Mg1 36.82(9) . 2_665
O15 Er1 O7 91.57(13) . .
O15 Er1 O8 71.14(12) . .
O15 Er1 C6 27.14(13) . .
O15 Er1 C21 80.54(13) . .
C6 Er1 Mg1 62.71(11) . 2_665
C6 Er1 Mg1 98.82(11) . .
C6 Er1 C21 80.50(15) . .
C21 Er1 Mg1 96.33(10) . 2_665
C21 Er1 Mg1 62.08(10) . .
Er1 Mg1 Er1 125.13(5) 2_665 .
Mg1 Mg1 Er1 63.16(5) 2_665 2_665
Mg1 Mg1 Er1 61.97(5) 2_665 .
O6 Mg1 Er1 80.24(11) . .
O6 Mg1 Er1 142.25(13) . 2_665
O6 Mg1 Mg1 131.95(15) . 2_665
O6 Mg1 O8 88.40(16) . .
O6 Mg1 O14 172.21(17) . 2_665
O6 Mg1 O14 91.65(15) . .
O6 Mg1 O15 97.70(16) . 2_665
O6 Mg1 O30 96.07(17) . .
O8 Mg1 Er1 45.03(10) . .
O8 Mg1 Er1 129.34(12) . 2_665
O8 Mg1 Mg1 85.01(12) . 2_665
O14 Mg1 Er1 93.13(10) 2_665 .
O14 Mg1 Er1 94.20(10) . 2_665
O14 Mg1 Er1 40.38(9) 2_665 2_665
O14 Mg1 Er1 39.52(10) . .
O14 Mg1 Mg1 40.29(10) 2_665 2_665
O14 Mg1 Mg1 40.31(10) . 2_665
O14 Mg1 O8 82.60(15) . .
O14 Mg1 O8 89.78(15) 2_665 .
O14 Mg1 O14 80.60(14) . 2_665
O15 Mg1 Er1 44.99(10) 2_665 2_665
O15 Mg1 Er1 130.00(12) 2_665 .
O15 Mg1 Mg1 86.44(12) 2_665 2_665
O15 Mg1 O8 171.43(16) 2_665 .
O15 Mg1 O14 83.38(14) 2_665 2_665
O15 Mg1 O14 91.17(15) 2_665 .
O30 Mg1 Er1 141.09(13) . .
O30 Mg1 Er1 80.37(11) . 2_665
O30 Mg1 Mg1 131.95(14) . 2_665
O30 Mg1 O8 96.45(16) . .
O30 Mg1 O14 91.67(15) . 2_665
O30 Mg1 O14 172.20(17) . .
O30 Mg1 O15 88.91(16) . 2_665
C1 O1 Er1 166.6(4) . .
C6 O3 Er1 95.5(3) . .
C11 O4 Er1 136.0(3) . 2_665
C16 O5 Er1 136.9(3) . .
C16 O6 Mg1 130.3(3) . .
C21 O7 Er1 94.5(3) . .
Mg1 O8 Er1 98.25(14) . .
C21 O8 Er1 93.6(3) . .
C21 O8 Mg1 159.0(3) . .
Mg1 O14 Er1 105.01(15) . .
Mg1 O14 Er1 103.40(14) 2_665 .
Mg1 O14 Mg1 99.40(14) . 2_665
Mg1 O15 Er1 98.19(14) 2_665 .
C6 O15 Er1 92.0(3) . .
C6 O15 Mg1 156.0(4) . 2_665
C11 O30 Mg1 129.2(4) . .
O1 C1 C2 119.5(5) . .
O2 C1 O1 122.9(5) . .
O2 C1 C2 117.6(5) . .
C3 C2 C1 109.5(7) . .
C3 C2 C4 110.8(7) . .
C3 C2 C5 108.0(8) . .
C4 C2 C1 111.5(5) . .
C4 C2 C5 110.3(7) . .
C5 C2 C1 106.7(7) . .
O3 C6 Er1 58.2(3) . .
O3 C6 O15 118.8(5) . .
O3 C6 C7 121.8(5) . .
O15 C6 Er1 60.8(3) . .
O15 C6 C7 119.4(5) . .
C7 C6 Er1 174.8(4) . .
C6 C7 C8 108.7(5) . .
C6 C7 C9 107.4(5) . .
C6 C7 C10 109.7(5) . .
C8 C7 C9 110.3(5) . .
C8 C7 C10 109.5(5) . .
C9 C7 C10 111.3(5) . .
O4 C11 O30 125.6(5) . .
O4 C11 C12 117.5(5) . .
O30 C11 C12 116.8(5) . .
C11 C12 C13B 114.3(10) . .
C11 C12 C14B 111.9(9) . .
C11 C12 C15B 105.0(9) . .
C13 C12 C11 109.6(7) . .
C13 C12 C15 112.0(11) . .
C14 C12 C11 108.2(7) . .
C14 C12 C13 104.8(10) . .
C14 C12 C15 113.6(10) . .
C15 C12 C11 108.5(7) . .
C13B C12 C14B 123.9(14) . .
C13B C12 C15B 99.2(15) . .
C14B C12 C15B 97.9(15) . .
O5 C16 C17 117.4(5) . .
O6 C16 O5 125.3(5) . .
O6 C16 C17 117.3(5) . .
C18 C17 C16 111.9(5) . .
C19 C17 C16 109.6(5) . .
C19 C17 C18 111.0(7) . .
C20 C17 C16 107.5(5) . .
C20 C17 C18 107.1(6) . .
C20 C17 C19 109.6(7) . .
O7 C21 Er1 59.4(3) . .
O7 C21 O8 119.6(5) . .
O7 C21 C22 121.7(5) . .
O8 C21 Er1 60.2(3) . .
O8 C21 C22 118.7(4) . .
C22 C21 Er1 178.8(3) . .
C21 C22 C23 110.6(4) . .
C21 C22 C24 109.0(5) . .
C21 C22 C25 105.9(4) . .
C23 C22 C25 110.4(5) . .
C24 C22 C23 109.6(5) . .
C24 C22 C25 111.3(5) . .
C26 N1 C29 117.7(4) . .
N1 C26 C27 108.3(5) . .
N1 C26 C28 111.3(5) . .
C27 C26 C28 112.9(5) . .
N1 C29 C30 106.3(5) . .
C31 C29 N1 110.9(5) . .
C31 C29 C30 111.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Mg1 3.4338(17) 2_665
Er1 Mg1 3.4710(16) .
Er1 O1 2.231(3) .
Er1 O3 2.397(4) .
Er1 O4 2.279(4) 2_665
Er1 O5 2.296(4) .
Er1 O7 2.462(4) .
Er1 O8 2.481(3) .
Er1 O14 2.287(3) .
Er1 O15 2.452(3) .
Er1 C6 2.807(5) .
Er1 C21 2.853(5) .
Mg1 Er1 3.4337(17) 2_665
Mg1 Mg1 3.181(3) 2_665
Mg1 O6 2.032(4) .
Mg1 O8 2.097(4) .
Mg1 O14 2.085(4) .
Mg1 O14 2.086(4) 2_665
Mg1 O15 2.079(4) 2_665
Mg1 O30 2.034(4) .
O1 C1 1.256(6) .
O2 C1 1.251(6) .
O3 C6 1.250(6) .
O4 Er1 2.279(4) 2_665
O4 C11 1.258(7) .
O5 C16 1.272(6) .
O6 C16 1.253(6) .
O7 C21 1.258(6) .
O8 C21 1.259(6) .
O14 Mg1 2.086(4) 2_665
O15 Mg1 2.079(4) 2_665
O15 C6 1.281(6) .
O30 C11 1.259(6) .
C1 C2 1.527(8) .
C2 C3 1.503(11) .
C2 C4 1.513(8) .
C2 C5 1.518(12) .
C6 C7 1.515(7) .
C7 C8 1.523(8) .
C7 C9 1.530(9) .
C7 C10 1.531(8) .
C11 C12 1.539(8) .
C12 C13 1.489(18) .
C12 C14 1.456(18) .
C12 C15 1.490(16) .
C12 C13B 1.54(3) .
C12 C14B 1.56(3) .
C12 C15B 1.64(3) .
C16 C17 1.538(7) .
C17 C18 1.514(9) .
C17 C19 1.501(10) .
C17 C20 1.496(9) .
C21 C22 1.522(7) .
C22 C23 1.531(8) .
C22 C24 1.526(7) .
C22 C25 1.543(8) .
N1 C26 1.496(7) .
N1 C29 1.506(7) .
C26 C27 1.511(8) .
C26 C28 1.521(8) .
C29 C30 1.514(8) .
C29 C31 1.500(8) .
