#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/00/1520012.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_1520012
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 Gd2 Mg2 O22, 2(C6 H16 N), C2 H3 N'
_chemical_formula_sum            'C64 H125 Gd2 Mg2 N3 O22'
_chemical_formula_weight         1651.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 109.951(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7351(8)
_cell_length_b                   13.1771(6)
_cell_length_c                   21.9189(11)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    150.1(1)
_cell_measurement_theta_max      27.2300
_cell_measurement_theta_min      3.3720
_cell_volume                     4272.0(4)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.1(1)
_diffrn_detector_area_resol_mean 16.1428
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   40.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  178.0000 -120.0000 54

  2 omega   42.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   37.0000   90.0000 38

  3 omega -101.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2579 -178.0000  120.0000 52

  4 omega  -51.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2579   37.0000    0.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0103505000
_diffrn_orient_matrix_UB_12      0.0453370000
_diffrn_orient_matrix_UB_13      -0.0135034000
_diffrn_orient_matrix_UB_21      -0.0248097000
_diffrn_orient_matrix_UB_22      -0.0179722000
_diffrn_orient_matrix_UB_23      -0.0316081000
_diffrn_orient_matrix_UB_31      -0.0396810000
_diffrn_orient_matrix_UB_32      0.0228590000
_diffrn_orient_matrix_UB_33      0.0020274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.159
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65549
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0502
_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)+(0.0527P)²+3.3490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6964
_reflns_number_total             8731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            MgGd.cif
_cod_data_source_block           MgGd
_cod_database_code               1520012
_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 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C1L
 1.5 with sigma of 0.02
 C29-C30B
 1.6 with sigma of 0.02
 C31-C29
 1.6 with sigma of 0.02
 C29-C30
 1.6 with sigma of 0.02
 C29-C31B
 1.6 with sigma of 0.02
 C28-C26
 1.6 with sigma of 0.02
 C27-C26
 1.6 with sigma of 0.02
 C26-C1L
 1.6 with sigma of 0.02
 C32-C33
 1.5 with sigma of 0.02
 C32-N2
 1.1 with sigma of 0.02
 C31-C29 \\sim C29-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C3B)
Uanis(C31B) = Uanis(C31) = Uanis(C30B) = Uanis(C30)
Uanis(C4) = Uanis(C4B)
4. Others
 Sof(O11B)=Sof(C1B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=Sof(H4BC)=Sof(H26A)=Sof(H29A)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=1-FVAR(1)
 Sof(O11)=Sof(C1)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(H26)=Sof(H29)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Fixed Sof: N2(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
5.a Ternary CH refined with riding coordinates:
 C26(H26A), C26(H26), C29(H29), C29(H29A)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3B(H3BA,
 H3BB,H3BC), C4B(H4BA,H4BB,H4BC), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C1L(H1LA,H1LB,H1LC), C30B(H30D,H30E,
 H30F), C31B(H31D,H31E,H31F), C33(H33A,H33B,H33C)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.29398(2) 0.54907(2) 0.45456(2) 0.02425(10) Uani 1 1 d . . . . .
Mg1 Mg 0.52065(10) 0.61384(13) 0.48179(8) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.1358(3) 0.5859(4) 0.40616(19) 0.0474(11) Uani 1 1 d . . . . .
O1OH O 0.4295(2) 0.4940(3) 0.44326(16) 0.0255(7) Uani 1 1 d . . . . .
O3 O 0.2887(2) 0.7077(3) 0.51836(18) 0.0359(9) Uani 1 1 d . . . . .
O4 O 0.4235(2) 0.6588(3) 0.52315(15) 0.0272(8) Uani 1 1 d . . . . .
O5 O 0.3125(2) 0.6845(3) 0.38792(17) 0.0395(10) Uani 1 1 d . . . . .
O6 O 0.4591(2) 0.7049(3) 0.40467(16) 0.0306(8) Uani 1 1 d . . . . .
O7 O 0.2580(2) 0.3744(3) 0.4352(2) 0.0427(10) Uani 1 1 d . . . . .
O8 O 0.6160(2) 0.7179(3) 0.52872(17) 0.0332(8) Uani 1 1 d . . . . .
O9 O 0.2504(2) 0.4980(4) 0.54753(19) 0.0426(10) Uani 1 1 d . . . . .
O10 O 0.6134(2) 0.5471(3) 0.44568(17) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.0341(4) 0.5538(6) 0.2958(3) 0.0524(19) Uani 1 1 d . . . . .
C5 C 0.0471(6) 0.6207(10) 0.2449(4) 0.113(4) Uani 1 1 d . . . . .
H5A H 0.0427 0.6905 0.2562 0.169 Uiso 1 1 calc GR . . . .
H5B H 0.0012 0.6064 0.2039 0.169 Uiso 1 1 calc GR . . . .
H5C H 0.1056 0.6085 0.2418 0.169 Uiso 1 1 calc GR . . . .
C6 C 0.3728(3) 0.7232(4) 0.5364(2) 0.0269(11) Uani 1 1 d . . . . .
C7 C 0.4152(4) 0.8181(4) 0.5739(3) 0.0346(12) Uani 1 1 d . . . . .
C8 C 0.3474(4) 0.8761(5) 0.5965(3) 0.0529(17) Uani 1 1 d . . . . .
H8A H 0.2982 0.8990 0.5594 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.3767 0.9335 0.6220 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.3246 0.8322 0.6223 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.4983(4) 0.7896(6) 0.6320(3) 0.0513(17) Uani 1 1 d . . . . .
H9A H 0.4803 0.7463 0.6607 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.5257 0.8500 0.6547 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.5410 0.7545 0.6171 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.4434(4) 0.8846(5) 0.5262(3) 0.0469(15) Uani 1 1 d . . . . .
H10A H 0.4873 0.8491 0.5129 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.4690 0.9469 0.5472 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.3912 0.8993 0.4889 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.3768(3) 0.7263(4) 0.3756(2) 0.0295(11) Uani 1 1 d . . . . .
C12 C 0.3534(3) 0.8055(4) 0.3216(2) 0.0338(12) Uani 1 1 d . . . . .
C13 C 0.2630(5) 0.8528(7) 0.3121(4) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.2179 0.8006 0.3041 0.118 Uiso 1 1 calc GR . . . .
H13B H 0.2475 0.8982 0.2756 0.118 Uiso 1 1 calc GR . . . .
H13C H 0.2656 0.8899 0.3504 0.118 Uiso 1 1 calc GR . . . .
C14 C 0.3506(6) 0.7505(7) 0.2604(3) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.4085 0.7203 0.2666 0.119 Uiso 1 1 calc GR . . . .
H14B H 0.3364 0.7978 0.2250 0.119 Uiso 1 1 calc GR . . . .
H14C H 0.3052 0.6985 0.2506 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.4245(6) 0.8873(7) 0.3375(4) 0.091(3) Uani 1 1 d . . . . .
H15A H 0.4297 0.9176 0.3785 0.137 Uiso 1 1 calc GR . . . .
H15B H 0.4077 0.9382 0.3042 0.137 Uiso 1 1 calc GR . . . .
H15C H 0.4815 0.8582 0.3401 0.137 Uiso 1 1 calc GR . . . .
C16 C 0.7010(3) 0.7078(4) 0.5554(3) 0.0325(12) Uani 1 1 d . . . . .
C17 C 0.7566(4) 0.8040(5) 0.5772(3) 0.0491(16) Uani 1 1 d . . . . .
C18 C 0.7625(6) 0.8229(8) 0.6479(5) 0.113(4) Uani 1 1 d . . . . .
H18A H 0.7029 0.8343 0.6493 0.170 Uiso 1 1 calc GR . . . .
H18B H 0.7994 0.8815 0.6646 0.170 Uiso 1 1 calc GR . . . .
H18C H 0.7888 0.7648 0.6739 0.170 Uiso 1 1 calc GR . . . .
C19 C 0.8499(4) 0.7901(7) 0.5749(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.8794 0.7355 0.6032 0.139 Uiso 1 1 calc GR . . . .
H19B H 0.8839 0.8515 0.5887 0.139 Uiso 1 1 calc GR . . . .
H19C H 0.8462 0.7745 0.5313 0.139 Uiso 1 1 calc GR . . . .
C20 C 0.7068(6) 0.8942(7) 0.5379(6) 0.149(6) Uani 1 1 d . . . . .
H20A H 0.7192 0.8981 0.4980 0.224 Uiso 1 1 calc GR . . . .
H20B H 0.7269 0.9554 0.5624 0.224 Uiso 1 1 calc GR . . . .
H20C H 0.6430 0.8862 0.5286 0.224 Uiso 1 1 calc GR . . . .
C21 C 0.3229(4) 0.4542(4) 0.5776(3) 0.0336(13) Uani 1 1 d . . . . .
C22 C 0.3400(5) 0.4038(6) 0.6421(3) 0.0562(19) Uani 1 1 d . . . . .
C23 C 0.2676(6) 0.4345(7) 0.6707(4) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.2629 0.5071 0.6708 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.2840 0.4095 0.7143 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.2105 0.4060 0.6449 0.130 Uiso 1 1 calc GR . . . .
C24 C 0.3433(6) 0.2892(6) 0.6324(4) 0.084(3) Uani 1 1 d . . . . .
H24A H 0.2845 0.2655 0.6063 0.126 Uiso 1 1 calc GR . . . .
H24B H 0.3618 0.2559 0.6738 0.126 Uiso 1 1 calc GR . . . .
H24C H 0.3858 0.2743 0.6109 0.126 Uiso 1 1 calc GR . . . .
C25 C 0.4340(5) 0.4367(7) 0.6883(3) 0.079(3) Uani 1 1 d . . . . .
H25A H 0.4795 0.4144 0.6713 0.119 Uiso 1 1 calc GR . . . .
H25B H 0.4449 0.4069 0.7303 0.119 Uiso 1 1 calc GR . . . .
H25C H 0.4360 0.5093 0.6922 0.119 Uiso 1 1 calc GR . . . .
O11 O 0.1924(3) 0.5247(5) 0.3403(3) 0.0340(15) Uani 0.661(5) 1 d . . P A 1
C1 C 0.1251(5) 0.5571(7) 0.3520(4) 0.034(2) Uani 0.661(5) 1 d . . P A 1
C3 C -0.0399(7) 0.6032(14) 0.3179(6) 0.089(5) Uani 0.661(5) 1 d . . P A 1
H3A H -0.0495 0.5624 0.3513 0.133 Uiso 0.661(5) 1 calc GR . P A 1
H3B H -0.0953 0.6077 0.2817 0.133 Uiso 0.661(5) 1 calc GR . P A 1
H3C H -0.0210 0.6700 0.3345 0.133 Uiso 0.661(5) 1 calc GR . P A 1
C4 C 0.0065(10) 0.4527(13) 0.2713(8) 0.100(5) Uani 0.661(5) 1 d . . P A 1
H4A H 0.0559 0.4188 0.2637 0.150 Uiso 0.661(5) 1 calc GR . P A 1
H4B H -0.0438 0.4570 0.2314 0.150 Uiso 0.661(5) 1 calc GR . P A 1
H4C H -0.0111 0.4151 0.3026 0.150 Uiso 0.661(5) 1 calc GR . P A 1
O11B O 0.0111(8) 0.6297(14) 0.3864(7) 0.066(5) Uani 0.339(5) 1 d . . P A 2
C1B C 0.0676(13) 0.5832(15) 0.3672(9) 0.043(4) Uani 0.339(5) 1 d . . P A 2
C3B C -0.0665(13) 0.541(3) 0.2745(12) 0.089(5) Uani 0.339(5) 1 d . . P A 2
H3BA H -0.0817 0.5011 0.3059 0.133 Uiso 0.339(5) 1 calc GR . P A 2
H3BB H -0.0876 0.5075 0.2332 0.133 Uiso 0.339(5) 1 calc GR . P A 2
H3BC H -0.0946 0.6065 0.2708 0.133 Uiso 0.339(5) 1 calc GR . P A 2
C4B C 0.056(2) 0.436(3) 0.2944(17) 0.100(5) Uani 0.339(5) 1 d . . P A 2
H4BA H 0.1201 0.4263 0.3104 0.150 Uiso 0.339(5) 1 calc GR . P A 2
H4BB H 0.0312 0.4116 0.2507 0.150 Uiso 0.339(5) 1 calc GR . P A 2
H4BC H 0.0293 0.3999 0.3214 0.150 Uiso 0.339(5) 1 calc GR . P A 2
N1 N 0.1024(3) 0.7556(4) -0.0089(2) 0.0475(13) Uani 1 1 d . . . . .
H1A H 0.0880 0.8038 -0.0392 0.057 Uiso 1 1 calc R . . . .
H1B H 0.1624 0.7548 0.0089 0.057 Uiso 1 1 calc R . . . .
C26 C 0.0732(6) 0.6576(7) -0.0410(4) 0.082(3) Uani 1 1 d D . . . .
H26A H 0.0096 0.6667 -0.0680 0.098 Uiso 0.339(5) 1 calc R . P A 2
H26 H 0.0946 0.6054 -0.0073 0.098 Uiso 0.661(5) 1 calc R . P A 1
C27 C 0.1238(5) 0.6411(7) -0.0883(4) 0.077(2) Uani 1 1 d D . . . .
H27A H 0.1042 0.6903 -0.1225 0.115 Uiso 1 1 calc GR . . . .
H27B H 0.1115 0.5740 -0.1063 0.115 Uiso 1 1 calc GR . . . .
H27C H 0.1876 0.6485 -0.0658 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.0643(5) 0.7845(7) 0.0419(4) 0.071(2) Uani 1 1 d D . . . .
H29 H 0.0148 0.7387 0.0408 0.085 Uiso 0.661(5) 1 calc R . P A 1
H29A H -0.0019 0.7853 0.0262 0.085 Uiso 0.339(5) 1 calc R . P A 2
C28 C -0.0242(8) 0.6423(14) -0.0715(8) 0.125(7) Uani 0.661(5) 1 d D . P A 1
H28A H -0.0538 0.6588 -0.0410 0.188 Uiso 0.661(5) 1 calc GR . P A 1
H28B H -0.0360 0.5726 -0.0845 0.188 Uiso 0.661(5) 1 calc GR . P A 1
H28C H -0.0468 0.6853 -0.1089 0.188 Uiso 0.661(5) 1 calc GR . P A 1
C30 C 0.0306(12) 0.8917(11) 0.0305(8) 0.108(4) Uani 0.661(5) 1 d D . P A 1
H30A H 0.0728 0.9323 0.0181 0.161 Uiso 0.661(5) 1 calc GR . P A 1
H30B H 0.0247 0.9185 0.0696 0.161 Uiso 0.661(5) 1 calc GR . P A 1
H30C H -0.0272 0.8929 -0.0036 0.161 Uiso 0.661(5) 1 calc GR . P A 1
C31 C 0.1346(10) 0.7859(15) 0.1091(6) 0.108(4) Uani 0.661(5) 1 d D . P A 1
H31A H 0.1474 0.7176 0.1248 0.161 Uiso 0.661(5) 1 calc GR . P A 1
H31B H 0.1121 0.8240 0.1377 0.161 Uiso 0.661(5) 1 calc GR . P A 1
H31C H 0.1889 0.8170 0.1074 0.161 Uiso 0.661(5) 1 calc GR . P A 1
C1L C 0.0741(19) 0.5705(16) 0.0041(12) 0.095(10) Uani 0.339(5) 1 d D . P A 2
H1LA H 0.1199 0.5822 0.0456 0.143 Uiso 0.339(5) 1 calc GR . P A 2
H1LB H 0.0867 0.5083 -0.0140 0.143 Uiso 0.339(5) 1 calc GR . P A 2
H1LC H 0.0162 0.5656 0.0095 0.143 Uiso 0.339(5) 1 calc GR . P A 2
C30B C 0.106(2) 0.8835(19) 0.0758(14) 0.108(4) Uani 0.339(5) 1 d D . P A 2
H30D H 0.1683 0.8875 0.0782 0.161 Uiso 0.339(5) 1 calc GR . P A 2
H30E H 0.1035 0.8847 0.1189 0.161 Uiso 0.339(5) 1 calc GR . P A 2
H30F H 0.0734 0.9403 0.0516 0.161 Uiso 0.339(5) 1 calc GR . P A 2
C31B C 0.107(2) 0.707(2) 0.1001(12) 0.108(4) Uani 0.339(5) 1 d D . P A 2
H31D H 0.0939 0.6387 0.0843 0.161 Uiso 0.339(5) 1 calc GR . P A 2
H31E H 0.0808 0.7188 0.1333 0.161 Uiso 0.339(5) 1 calc GR . P A 2
H31F H 0.1710 0.7167 0.1178 0.161 Uiso 0.339(5) 1 calc GR . P A 2
N2 N 0.3083(12) 0.4336(15) 0.2605(9) 0.112(6) Uani 0.5 1 d D U P . .
C32 C 0.2553(12) 0.4484(14) 0.2105(9) 0.079(5) Uani 0.5 1 d D U P . .
C33 C 0.1981(12) 0.4712(17) 0.1519(9) 0.099(7) Uani 0.5 1 d D U P . .
H33A H 0.2299 0.4725 0.1215 0.149 Uiso 0.5 1 calc GR . P . .
H33B H 0.1718 0.5366 0.1530 0.149 Uiso 0.5 1 calc GR . P . .
H33C H 0.1511 0.4210 0.1387 0.149 Uiso 0.5 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 81.52(14) . .
O1 Gd1 O4 130.55(14) . .
O1 Gd1 O9 83.17(13) . .
O1 Gd1 O10 133.78(13) . 3_666
O1 Gd1 C6 105.79(15) . .
O1 Gd1 C21 108.20(15) . .
O1 Gd1 O11 50.84(16) . .
O1 Gd1 C1 24.8(2) . .
O1OH Gd1 O1 149.31(13) . .
O1OH Gd1 O3 121.09(11) . .
O1OH Gd1 O4 70.30(11) . .
O1OH Gd1 O5 82.04(12) . .
O1OH Gd1 O7 81.44(12) . .
O1OH Gd1 O9 121.63(12) . .
O1OH Gd1 O10 70.00(11) . 3_666
O1OH Gd1 C6 95.57(13) . .
O1OH Gd1 C21 96.10(14) . .
O1OH Gd1 O11 98.53(15) . .
O1OH Gd1 C1 124.6(2) . .
O3 Gd1 O4 51.09(11) . .
O3 Gd1 C6 25.57(12) . .
O3 Gd1 C21 82.25(14) . .
O3 Gd1 C1 102.0(2) . .
O4 Gd1 C6 25.60(11) . .
O4 Gd1 C21 81.56(13) . .
O4 Gd1 C1 142.7(2) . .
O5 Gd1 O1 84.42(13) . .
O5 Gd1 O3 75.79(14) . .
O5 Gd1 O4 72.23(12) . .
O5 Gd1 O9 147.15(15) . .
O5 Gd1 O10 138.84(11) . 3_666
O5 Gd1 C6 70.89(14) . .
O5 Gd1 C21 152.80(15) . .
O5 Gd1 O11 69.58(16) . .
O5 Gd1 C1 76.36(19) . .
O7 Gd1 O1 88.22(15) . .
O7 Gd1 O3 148.04(13) . .
O7 Gd1 O4 138.98(12) . .
O7 Gd1 O5 133.41(14) . .
O7 Gd1 O9 76.43(15) . .
O7 Gd1 O10 72.49(12) . 3_666
O7 Gd1 C6 153.97(14) . .
O7 Gd1 C21 72.34(15) . .
O7 Gd1 O11 70.30(17) . .
O7 Gd1 C1 78.0(2) . .
O9 Gd1 O3 72.36(14) . .
O9 Gd1 O4 93.43(13) . .
O9 Gd1 O10 51.98(12) . 3_666
O9 Gd1 C6 83.47(14) . .
O9 Gd1 C21 25.67(14) . .
O9 Gd1 O11 122.31(16) . .
O9 Gd1 C1 102.48(19) . .
O10 Gd1 O3 93.12(12) 3_666 .
O10 Gd1 O4 70.23(11) 3_666 .
O10 Gd1 C6 82.15(12) 3_666 .
O10 Gd1 C21 26.31(13) 3_666 .
O10 Gd1 C1 144.60(19) 3_666 .
C21 Gd1 C6 82.36(15) . .
O11 Gd1 O3 122.11(16) . .
O11 Gd1 O4 141.36(15) . .
O11 Gd1 O10 142.32(17) . 3_666
O11 Gd1 C6 135.44(17) . .
O11 Gd1 C21 137.06(18) . .
O11 Gd1 C1 26.1(2) . .
C1 Gd1 C6 123.0(2) . .
C1 Gd1 C21 124.5(2) . .
Gd1 Mg1 Gd1 125.26(5) 3_666 .
Mg1 Mg1 Gd1 62.78(5) 3_666 3_666
Mg1 Mg1 Gd1 62.48(5) 3_666 .
O1OH Mg1 Gd1 93.48(10) . 3_666
O1OH Mg1 Gd1 40.54(9) 3_666 3_666
O1OH Mg1 Gd1 93.14(10) 3_666 .
O1OH Mg1 Gd1 40.30(9) . .
O1OH Mg1 Mg1 40.11(10) . 3_666
O1OH Mg1 Mg1 40.03(10) 3_666 3_666
O1OH Mg1 O1OH 80.14(14) . 3_666
O1OH Mg1 O4 83.63(14) . .
O1OH Mg1 O4 89.20(14) 3_666 .
O4 Mg1 Gd1 45.53(9) . .
O4 Mg1 Gd1 128.85(11) . 3_666
O4 Mg1 Mg1 85.32(12) . 3_666
O6 Mg1 Gd1 80.45(10) . .
O6 Mg1 Gd1 142.12(12) . 3_666
O6 Mg1 Mg1 132.58(14) . 3_666
O6 Mg1 O1OH 92.47(15) . .
O6 Mg1 O1OH 172.54(16) . 3_666
O6 Mg1 O4 88.98(14) . .
O6 Mg1 O8 94.75(16) . .
O6 Mg1 O10 97.47(15) . .
O8 Mg1 Gd1 80.88(11) . 3_666
O8 Mg1 Gd1 141.30(12) . .
O8 Mg1 Mg1 132.67(13) . 3_666
O8 Mg1 O1OH 172.78(16) . .
O8 Mg1 O1OH 92.64(14) . 3_666
O8 Mg1 O4 96.36(15) . .
O8 Mg1 O10 89.14(15) . .
O10 Mg1 Gd1 45.19(10) . 3_666
O10 Mg1 Gd1 129.53(12) . .
O10 Mg1 Mg1 85.86(12) . 3_666
O10 Mg1 O1OH 90.04(15) . .
O10 Mg1 O1OH 83.63(14) . 3_666
O10 Mg1 O4 171.16(17) . .
C1 O1 Gd1 98.5(5) . .
C1B O1 Gd1 155.5(11) . .
Mg1 O1OH Gd1 104.17(15) . .
Mg1 O1OH Gd1 103.65(14) 3_666 .
Mg1 O1OH Mg1 99.86(14) . 3_666
C6 O3 Gd1 94.5(3) . .
Mg1 O4 Gd1 97.96(13) . .
C6 O4 Gd1 94.4(3) . .
C6 O4 Mg1 153.2(3) . .
C11 O5 Gd1 137.2(3) . .
C11 O6 Mg1 131.8(3) . .
C16 O7 Gd1 137.5(3) 3_666 .
C16 O8 Mg1 129.9(4) . .
C21 O9 Gd1 95.8(3) . .
Mg1 O10 Gd1 98.97(14) . 3_666
C21 O10 Gd1 92.3(3) 3_666 3_666
C21 O10 Mg1 155.7(4) 3_666 .
C5 C2 C1 104.8(6) . .
C5 C2 C3 107.2(9) . .
C5 C2 C1B 122.2(10) . .
C5 C2 C3B 103.4(12) . .
C5 C2 C4B 118.5(17) . .
C1 C2 C3 109.3(7) . .
C4 C2 C5 111.6(10) . .
C4 C2 C1 113.8(8) . .
C4 C2 C3 109.8(10) . .
C1B C2 C4B 105.5(15) . .
C3B C2 C1B 107.9(13) . .
C3B C2 C4B 95.5(17) . .
O3 C6 Gd1 60.0(3) . .
O3 C6 O4 119.7(5) . .
O3 C6 C7 121.5(4) . .
O4 C6 Gd1 60.0(3) . .
O4 C6 C7 118.8(4) . .
C7 C6 Gd1 175.0(3) . .
C6 C7 C8 111.2(5) . .
C6 C7 C9 109.9(5) . .
C6 C7 C10 106.0(4) . .
C8 C7 C9 110.3(5) . .
C8 C7 C10 109.3(5) . .
C9 C7 C10 110.1(5) . .
O5 C11 O6 123.6(5) . .
O5 C11 C12 117.8(4) . .
O6 C11 C12 118.5(4) . .
C13 C12 C11 111.0(5) . .
C13 C12 C14 109.7(6) . .
C13 C12 C15 109.2(7) . .
C14 C12 C11 106.7(5) . .
C15 C12 C11 110.2(5) . .
C15 C12 C14 110.0(6) . .
O7 C16 O8 125.0(5) 3_666 .
O7 C16 C17 117.6(4) 3_666 .
O8 C16 C17 117.4(5) . .
C16 C17 C18 106.4(6) . .
C19 C17 C16 110.6(6) . .
C19 C17 C18 109.3(6) . .
C19 C17 C20 113.4(7) . .
C20 C17 C16 110.1(5) . .
C20 C17 C18 106.6(8) . .
O9 C21 Gd1 58.5(3) . .
O9 C21 O10 120.0(5) . 3_666
O9 C21 C22 122.7(5) . .
O10 C21 Gd1 61.4(3) 3_666 .
O10 C21 C22 117.3(5) 3_666 .
C22 C21 Gd1 178.8(4) . .
C21 C22 C23 110.5(5) . .
C21 C22 C24 108.0(6) . .
C21 C22 C25 108.6(6) . .
C23 C22 C25 109.7(7) . .
C24 C22 C23 112.5(7) . .
C24 C22 C25 107.4(6) . .
C1 O11 Gd1 92.7(5) . .
O1 C1 Gd1 56.7(4) . .
O1 C1 C2 125.4(7) . .
O1 C1 O11 118.0(7) . .
C2 C1 Gd1 176.1(6) . .
O11 C1 Gd1 61.3(4) . .
O11 C1 C2 116.6(7) . .
O1 C1B C2 134.1(17) . .
O1 C1B O11B 109.3(16) . .
O11B C1B C2 115.5(14) . .
C26 N1 C29 116.4(6) . .
N1 C26 C27 107.5(6) . .
N1 C26 C1L 115.1(12) . .
C28 C26 N1 116.7(10) . .
C28 C26 C27 112.3(9) . .
C1L C26 C27 116.5(14) . .
N1 C29 C30 109.1(8) . .
N1 C29 C31 112.8(7) . .
N1 C29 C30B 111.4(11) . .
N1 C29 C31B 105.7(12) . .
C30 C29 C31 104.6(11) . .
C30B C29 C31B 99.4(18) . .
N2 C32 C33 175(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.398(4) .
Gd1 O1OH 2.344(3) .
Gd1 O3 2.532(4) .
Gd1 O4 2.533(3) .
Gd1 O5 2.386(4) .
Gd1 O7 2.374(4) .
Gd1 O9 2.456(4) .
Gd1 O10 2.518(3) 3_666
Gd1 C6 2.916(5) .
Gd1 C21 2.864(5) .
Gd1 O11 2.490(5) .
Gd1 C1 2.837(8) .
Mg1 Gd1 3.5051(16) 3_666
Mg1 Mg1 3.227(3) 3_666
Mg1 O1OH 2.107(4) .
Mg1 O1OH 2.110(4) 3_666
Mg1 O4 2.111(4) .
Mg1 O6 2.029(4) .
Mg1 O8 2.033(4) .
Mg1 O10 2.078(4) .
O1 C1 1.201(9) .
O1 C1B 1.121(17) .
O1OH Mg1 2.110(4) 3_666
O3 C6 1.262(6) .
O4 C6 1.264(6) .
O5 C11 1.259(6) .
O6 C11 1.266(6) .
O7 C16 1.242(7) 3_666
O8 C16 1.270(6) .
O9 C21 1.247(7) .
O10 Gd1 2.518(3) 3_666
O10 C21 1.270(6) 3_666
C2 C5 1.491(11) .
C2 C1 1.538(9) .
C2 C3 1.550(13) .
C2 C4 1.447(16) .
C2 C1B 1.521(19) .
C2 C3B 1.50(2) .
C2 C4B 1.59(4) .
C6 C7 1.520(7) .
C7 C8 1.526(8) .
C7 C9 1.528(8) .
C7 C10 1.539(8) .
C11 C12 1.526(7) .
C12 C13 1.502(8) .
C12 C14 1.513(8) .
C12 C15 1.507(9) .
C16 O7 1.242(7) 3_666
C16 C17 1.522(8) .
C17 C18 1.540(10) .
C17 C19 1.498(9) .
C17 C20 1.520(10) .
C21 O10 1.270(6) 3_666
C21 C22 1.501(8) .
C22 C23 1.531(9) .
C22 C24 1.529(10) .
C22 C25 1.542(11) .
O11 C1 1.249(10) .
O11B C1B 1.26(2) .
N1 C26 1.468(9) .
N1 C29 1.484(8) .
C26 C27 1.523(9) .
C26 C28 1.461(11) .
C26 C1L 1.512(13) .
C29 C30 1.499(11) .
C29 C31 1.510(11) .
C29 C30B 1.534(18) .
C29 C31B 1.593(17) .
N2 C32 1.145(15) .
C32 C33 1.327(16) .
