#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/00/1520017.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_1520017
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 Ni2 O22, 2(C6 H16 N), 2(C2 H3 N)'
_chemical_formula_sum            'C66 H128 Gd2 N4 Ni2 O22'
_chemical_formula_weight         1761.64
_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     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                90
_cell_angle_beta                 111.352(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9042(5)
_cell_length_b                   12.9690(3)
_cell_length_c                   21.7691(6)
_cell_measurement_reflns_used    12107
_cell_measurement_temperature    100.3(1)
_cell_measurement_theta_max      28.5930
_cell_measurement_theta_min      3.1820
_cell_volume                     4181.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      100.3(1)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   25.75   58.00   0.7500    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6371  -57.0000  -90.0000 43

  2 omega  -24.00   66.00   0.7500    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6371  -99.0000   60.0000 120

  3 omega  -10.00  113.00   0.7500    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6371   57.0000 -180.0000 164

  4 omega  -14.00  108.25   0.7500    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6371   77.0000  -90.0000 163

  5 omega  -65.00  -39.50   0.7500    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6371  -57.0000  -90.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0453303000
_diffrn_orient_matrix_UB_12      0.0068409000
_diffrn_orient_matrix_UB_13      -0.0217468000
_diffrn_orient_matrix_UB_21      -0.0154387000
_diffrn_orient_matrix_UB_22      -0.0189695000
_diffrn_orient_matrix_UB_23      0.0245863000
_diffrn_orient_matrix_UB_31      0.0003046000
_diffrn_orient_matrix_UB_32      0.0508483000
_diffrn_orient_matrix_UB_33      0.0120812000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+11.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7655
_reflns_number_total             8550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NIGd.cif
_cod_data_source_block           NiGd
_cod_database_code               1520017
_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 99.80
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C1P) = Uanis(C4) = Uanis(C3) = Uanis(C1O) = Uanis(C1R) = Uanis(C5)
Uanis(C13) = Uanis(C1A) = Uanis(C15) = Uanis(C1S) = Uanis(C14) = Uanis(C1Q)
3. Rigid body (RIGU) restrains
 N1, H1, C26, H26A, H26B, C27, H27A, H27B, H27C, C28, H28A, H28B, C29, H29A,
 H29B, H29C, C30, H30A, H30B, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=
 Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(H1QC)=
 Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H1RC)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=
 1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=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)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B)
5.c Idealised Me refined as rotating group:
 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), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C1A(H1AA,H1AB,
 H1AC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1Q(H1QA,H1QB,H1QC), C1R(H1RA,
 H1RB,H1RC), C1S(H1SA,H1SB,H1SC), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2012-10-23
_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 0.29641(2) 0.45041(2) 0.45953(2) 0.01293(6) Uani 1 1 d . . . . .
Ni1 Ni 0.51798(3) 0.38794(3) 0.48018(2) 0.01220(9) Uani 1 1 d . . . . .
O1 O 0.26002(15) 0.50129(19) 0.55778(11) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.13200(15) 0.4149(2) 0.41265(11) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.42622(14) 0.50716(16) 0.44416(10) 0.0130(4) Uani 1 1 d . . . . .
O4 O 0.61071(15) 0.27723(17) 0.52199(11) 0.0185(5) Uani 1 1 d . . . . .
O5 O 0.19309(16) 0.4800(2) 0.34517(12) 0.0252(5) Uani 1 1 d . . . . .
O6 O 0.60519(14) 0.45783(16) 0.43998(10) 0.0143(4) Uani 1 1 d . . . . .
O7 O 0.31205(15) 0.31308(18) 0.39299(11) 0.0212(5) Uani 1 1 d . . . . .
O8 O 0.45645(15) 0.29488(17) 0.40243(11) 0.0174(5) Uani 1 1 d . . . . .
O9 O 0.29665(15) 0.28876(18) 0.52302(12) 0.0209(5) Uani 1 1 d . . . . .
O10 O 0.42834(14) 0.34371(16) 0.52650(11) 0.0155(4) Uani 1 1 d . . . . .
O11 O 0.26336(16) 0.62838(17) 0.44467(12) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.1253(2) 0.4488(3) 0.35610(17) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.0331(3) 0.4541(3) 0.29923(19) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.3347(2) 0.5439(2) 0.58570(16) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.3576(2) 0.5966(3) 0.65253(16) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.2858(3) 0.5724(3) 0.68197(18) 0.0283(8) Uani 1 1 d . . . . .
H8A H 0.2287 0.5996 0.6537 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.3027 0.6035 0.7248 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.2811 0.4991 0.6859 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.3622(3) 0.7133(3) 0.6420(2) 0.0309(8) Uani 1 1 d . . . . .
H9A H 0.4051 0.7271 0.6213 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.3806 0.7479 0.6838 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.3037 0.7379 0.6142 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4505(2) 0.5575(3) 0.69776(17) 0.0282(8) Uani 1 1 d . . . . .
H10A H 0.4490 0.4838 0.7013 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.4658 0.5877 0.7407 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.4950 0.5766 0.6796 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.3051(2) 0.7117(3) 0.45225(15) 0.0182(7) Uani 1 1 d . . . . .
C12 C 0.2484(2) 0.8097(3) 0.42685(19) 0.0263(8) Uani 1 1 d . . . . .
C16 C 0.3738(2) 0.2730(2) 0.37801(15) 0.0155(6) Uani 1 1 d . . . . .
C17 C 0.3462(2) 0.1907(2) 0.32290(15) 0.0173(6) Uani 1 1 d . . . . .
C18 C 0.3504(3) 0.2419(3) 0.26098(17) 0.0295(8) Uani 1 1 d . . . . .
H18A H 0.3103 0.3000 0.2495 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.3326 0.1932 0.2253 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.4110 0.2647 0.2692 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.2508(2) 0.1514(3) 0.30990(19) 0.0287(8) Uani 1 1 d . . . . .
H19A H 0.2485 0.1202 0.3492 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.2347 0.1013 0.2751 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.2091 0.2080 0.2972 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.4126(3) 0.1008(3) 0.34273(18) 0.0272(8) Uani 1 1 d . . . . .
H20A H 0.4725 0.1257 0.3507 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.3964 0.0508 0.3079 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.4108 0.0694 0.3822 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.3804(2) 0.2761(2) 0.54079(15) 0.0158(6) Uani 1 1 d . . . . .
C22 C 0.4267(2) 0.1801(2) 0.57851(16) 0.0181(7) Uani 1 1 d . . . . .
C23 C 0.3646(2) 0.1215(3) 0.60611(18) 0.0244(7) Uani 1 1 d . . . . .
H23A H 0.3483 0.1656 0.6354 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.3956 0.0619 0.6298 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.3111 0.1002 0.5704 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.4479(2) 0.1125(3) 0.52826(17) 0.0230(7) Uani 1 1 d . . . . .
H24A H 0.3932 0.0983 0.4917 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.4745 0.0489 0.5488 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.4894 0.1480 0.5128 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.5138(2) 0.2118(3) 0.63414(17) 0.0255(8) Uani 1 1 d . . . . .
H25A H 0.5522 0.2478 0.6160 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.5443 0.1514 0.6571 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.4996 0.2562 0.6643 0.038 Uiso 1 1 calc GR . . . .
C3 C -0.0425(4) 0.4204(6) 0.3189(3) 0.0530(10) Uani 0.794(4) 1 d . . P A 1
H3A H -0.0372 0.3479 0.3282 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H3B H -0.0987 0.4341 0.2836 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H3C H -0.0404 0.4575 0.3575 0.080 Uiso 0.794(4) 1 calc GR . P A 1
C4 C 0.0405(4) 0.3914(7) 0.2420(3) 0.0530(10) Uani 0.794(4) 1 d . . P A 1
H4A H 0.0893 0.4176 0.2306 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H4B H -0.0149 0.3967 0.2047 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H4C H 0.0518 0.3204 0.2550 0.080 Uiso 0.794(4) 1 calc GR . P A 1
C5 C 0.0178(4) 0.5687(6) 0.2769(3) 0.0530(10) Uani 0.794(4) 1 d . . P A 1
H5A H 0.0195 0.6110 0.3135 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H5B H -0.0400 0.5756 0.2420 0.080 Uiso 0.794(4) 1 calc GR . P A 1
H5C H 0.0644 0.5901 0.2614 0.080 Uiso 0.794(4) 1 calc GR . P A 1
C13 C 0.2281(4) 0.8121(4) 0.3524(3) 0.0436(8) Uani 0.794(4) 1 d . . P A 1
H13A H 0.2837 0.8168 0.3447 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H13B H 0.1910 0.8708 0.3333 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H13C H 0.1969 0.7501 0.3325 0.065 Uiso 0.794(4) 1 calc GR . P A 1
C14 C 0.3025(4) 0.9062(4) 0.4569(3) 0.0436(8) Uani 0.794(4) 1 d . . P A 1
H14A H 0.3223 0.9026 0.5041 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H14B H 0.2652 0.9660 0.4415 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H14C H 0.3540 0.9107 0.4440 0.065 Uiso 0.794(4) 1 calc GR . P A 1
C15 C 0.1624(4) 0.8041(4) 0.4392(3) 0.0436(8) Uani 0.794(4) 1 d . . P A 1
H15A H 0.1297 0.7434 0.4186 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H15B H 0.1267 0.8641 0.4211 0.065 Uiso 0.794(4) 1 calc GR . P A 1
H15C H 0.1755 0.8012 0.4858 0.065 Uiso 0.794(4) 1 calc GR . P A 1
C1A C 0.1453(14) 0.7844(18) 0.3962(14) 0.0436(8) Uani 0.206(4) 1 d . . P A 2
H1AA H 0.1317 0.7529 0.3538 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1AB H 0.1112 0.8470 0.3913 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1AC H 0.1297 0.7379 0.4247 0.065 Uiso 0.206(4) 1 calc GR . P A 2
C1O C -0.0262(15) 0.355(2) 0.3063(12) 0.0530(10) Uani 0.206(4) 1 d . . P A 2
H1OA H -0.0019 0.2929 0.2950 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1OB H -0.0878 0.3629 0.2771 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1OC H -0.0237 0.3498 0.3509 0.080 Uiso 0.206(4) 1 calc GR . P A 2
C1P C 0.0374(16) 0.460(2) 0.2350(12) 0.0530(10) Uani 0.206(4) 1 d . . P A 2
H1PA H 0.0615 0.5253 0.2294 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1PB H -0.0222 0.4517 0.2024 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1PC H 0.0756 0.4056 0.2300 0.080 Uiso 0.206(4) 1 calc GR . P A 2
C1Q C 0.2780(14) 0.8713(17) 0.3837(12) 0.0436(8) Uani 0.206(4) 1 d . . P A 2
H1QA H 0.3330 0.9062 0.4090 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1QB H 0.2324 0.9212 0.3616 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1QC H 0.2885 0.8277 0.3516 0.065 Uiso 0.206(4) 1 calc GR . P A 2
C1R C -0.0184(15) 0.536(2) 0.3193(11) 0.0530(10) Uani 0.206(4) 1 d . . P A 2
H1RA H -0.0146 0.5236 0.3637 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1RB H -0.0805 0.5345 0.2902 0.080 Uiso 0.206(4) 1 calc GR . P A 2
H1RC H 0.0069 0.6024 0.3168 0.080 Uiso 0.206(4) 1 calc GR . P A 2
C1S C 0.2616(14) 0.8781(17) 0.4921(12) 0.0436(8) Uani 0.206(4) 1 d . . P A 2
H1SA H 0.2285 0.8472 0.5165 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1SB H 0.2396 0.9467 0.4792 0.065 Uiso 0.206(4) 1 calc GR . P A 2
H1SC H 0.3245 0.8808 0.5193 0.065 Uiso 0.206(4) 1 calc GR . P A 2
N1 N 0.0782(2) 0.2735(3) 0.49390(19) 0.0418(9) Uani 1 1 d . U . . .
H1 H 0.0921 0.3216 0.4642 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1110(3) 0.1718(4) 0.4836(3) 0.0516(12) Uani 1 1 d . U . . .
H26A H 0.0855 0.1202 0.5040 0.062 Uiso 1 1 calc R U . . .
H26B H 0.1761 0.1701 0.5058 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0882(4) 0.1427(4) 0.4113(3) 0.0573(13) Uani 1 1 d . U . . .
H27A H 0.0239 0.1385 0.3895 0.086 Uiso 1 1 calc GR U . . .
H27B H 0.1148 0.0771 0.4088 0.086 Uiso 1 1 calc GR U . . .
H27C H 0.1117 0.1941 0.3902 0.086 Uiso 1 1 calc GR U . . .
C28 C 0.1246(3) 0.3119(4) 0.5616(2) 0.0411(10) Uani 1 1 d . U . . .
H28A H 0.1058 0.3826 0.5636 0.049 Uiso 1 1 calc R U . . .
H28B H 0.1890 0.3129 0.5706 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1088(3) 0.2521(5) 0.6151(2) 0.0561(14) Uani 1 1 d . U . . .
H29A H 0.0460 0.2553 0.6090 0.084 Uiso 1 1 calc GR U . . .
H29B H 0.1443 0.2810 0.6571 0.084 Uiso 1 1 calc GR U . . .
H29C H 0.1260 0.1815 0.6133 0.084 Uiso 1 1 calc GR U . . .
C30 C -0.0229(3) 0.2735(4) 0.4747(2) 0.0465(11) Uani 1 1 d . U . . .
H30A H -0.0390 0.2220 0.5009 0.056 Uiso 1 1 calc R U . . .
H30B H -0.0504 0.2532 0.4288 0.056 Uiso 1 1 calc R U . . .
C31 C -0.0620(4) 0.3768(4) 0.4839(3) 0.0589(14) Uani 1 1 d . U . . .
H31A H -0.0409 0.4298 0.4623 0.088 Uiso 1 1 calc GR . . . .
H31B H -0.0431 0.3922 0.5301 0.088 Uiso 1 1 calc GR . . . .
H31C H -0.1267 0.3737 0.4651 0.088 Uiso 1 1 calc GR . . . .
N2 N 0.1586(6) 0.5688(9) 0.1291(5) 0.162(5) Uani 1 1 d . U . . .
C32 C 0.2862(5) 0.5634(6) 0.2430(4) 0.090(2) Uani 1 1 d . U . . .
H32A H 0.3363 0.5249 0.2402 0.135 Uiso 1 1 calc GR . . . .
H32B H 0.2647 0.5310 0.2742 0.135 Uiso 1 1 calc GR . . . .
H32C H 0.3052 0.6325 0.2571 0.135 Uiso 1 1 calc GR . . . .
C33 C 0.2147(6) 0.5660(7) 0.1791(6) 0.118(4) Uani 1 1 d . 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'
Gd Gd -0.1653 3.9035 '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'
Ni Ni 0.3393 1.1124 '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 O9 72.76(8) . .
O1 Gd1 C1 103.16(9) . .
O1 Gd1 C6 25.86(8) . .
O1 Gd1 C21 83.20(8) . .
O2 Gd1 O1 82.13(8) . .
O2 Gd1 O6 133.15(7) . 3_666
O2 Gd1 O9 82.04(8) . .
O2 Gd1 O10 132.42(8) . .
O2 Gd1 C1 26.74(9) . .
O2 Gd1 C6 107.34(9) . .
O2 Gd1 C21 106.90(9) . .
O3 Gd1 O1 122.23(7) . .
O3 Gd1 O2 149.00(7) . .
O3 Gd1 O5 96.07(8) . .
O3 Gd1 O6 70.58(7) . 3_666
O3 Gd1 O7 81.58(8) . .
O3 Gd1 O9 121.30(7) . .
O3 Gd1 O10 70.00(7) . .
O3 Gd1 O11 80.58(8) . .
O3 Gd1 C1 122.28(9) . .
O3 Gd1 C6 96.56(8) . .
O3 Gd1 C21 95.69(8) . .
O5 Gd1 O1 123.14(8) . .
O5 Gd1 O2 52.94(8) . .
O5 Gd1 O6 142.26(8) . 3_666
O5 Gd1 O9 123.61(8) . .
O5 Gd1 O10 141.95(8) . .
O5 Gd1 C1 26.21(10) . .
O5 Gd1 C6 137.35(9) . .
O5 Gd1 C21 137.09(9) . .
O6 Gd1 O1 52.20(7) 3_666 .
O6 Gd1 O9 92.35(7) 3_666 .
O6 Gd1 O10 67.93(7) 3_666 .
O6 Gd1 C1 145.08(8) 3_666 .
O6 Gd1 C6 26.36(8) 3_666 .
O6 Gd1 C21 80.35(8) 3_666 .
O7 Gd1 O1 146.26(8) . .
O7 Gd1 O2 86.47(8) . .
O7 Gd1 O5 71.26(8) . .
O7 Gd1 O6 136.70(7) . 3_666
O7 Gd1 O9 74.27(8) . .
O7 Gd1 O10 71.72(7) . .
O7 Gd1 C1 78.00(9) . .
O7 Gd1 C6 151.04(8) . .
O7 Gd1 C21 69.92(8) . .
O9 Gd1 C1 103.88(9) . .
O9 Gd1 C6 82.42(8) . .
O9 Gd1 C21 25.75(8) . .
O10 Gd1 O1 93.09(7) . .
O10 Gd1 O9 51.85(7) . .
O10 Gd1 C1 145.24(9) . .
O10 Gd1 C6 80.44(8) . .
O10 Gd1 C21 26.14(8) . .
O11 Gd1 O1 75.52(8) . .
O11 Gd1 O2 88.64(8) . .
O11 Gd1 O5 71.10(8) . .
O11 Gd1 O6 71.92(8) . 3_666
O11 Gd1 O7 136.01(8) . .
O11 Gd1 O9 147.85(8) . .
O11 Gd1 O10 136.06(8) . .
O11 Gd1 C1 78.29(9) . .
O11 Gd1 C6 71.10(8) . .
O11 Gd1 C21 151.71(8) . .
C1 Gd1 C6 125.06(9) . .
C1 Gd1 C21 125.37(10) . .
C6 Gd1 C21 81.59(8) . .
Gd1 Ni1 Gd1 126.201(11) 3_666 .
O3 Ni1 Gd1 94.03(6) 3_666 .
O3 Ni1 Gd1 94.43(6) . 3_666
O3 Ni1 Gd1 40.71(6) 3_666 3_666
O3 Ni1 Gd1 40.35(6) . .
O3 Ni1 O3 81.35(9) 3_666 .
O3 Ni1 O6 90.08(8) . .
O3 Ni1 O6 83.73(8) 3_666 .
O3 Ni1 O10 88.10(8) 3_666 .
O3 Ni1 O10 83.00(8) . .
O4 Ni1 Gd1 139.60(7) . .
O4 Ni1 Gd1 82.99(6) . 3_666
O4 Ni1 O3 94.44(9) . 3_666
O4 Ni1 O3 175.64(9) . .
O4 Ni1 O6 90.57(9) . .
O4 Ni1 O10 95.80(9) . .
O6 Ni1 Gd1 45.15(6) . 3_666
O6 Ni1 Gd1 129.63(6) . .
O6 Ni1 O10 170.01(8) . .
O8 Ni1 Gd1 139.95(6) . 3_666
O8 Ni1 Gd1 82.64(6) . .
O8 Ni1 O3 175.29(9) . 3_666
O8 Ni1 O3 93.97(9) . .
O8 Ni1 O4 90.25(9) . .
O8 Ni1 O6 95.80(9) . .
O8 Ni1 O10 91.87(9) . .
O10 Ni1 Gd1 128.01(6) . 3_666
O10 Ni1 Gd1 45.14(6) . .
C6 O1 Gd1 93.32(19) . .
C1 O2 Gd1 92.2(2) . .
Ni1 O3 Gd1 104.41(9) . .
Ni1 O3 Gd1 103.84(9) 3_666 .
Ni1 O3 Ni1 98.65(9) 3_666 .
C11 O4 Ni1 127.1(2) 3_666 .
C1 O5 Gd1 93.5(2) . .
Ni1 O6 Gd1 98.06(8) . 3_666
C6 O6 Gd1 93.57(18) 3_666 3_666
C6 O6 Ni1 153.3(2) 3_666 .
C16 O7 Gd1 137.6(2) . .
C16 O8 Ni1 127.1(2) . .
C21 O9 Gd1 93.87(19) . .
Ni1 O10 Gd1 98.12(8) . .
C21 O10 Gd1 94.22(18) . .
C21 O10 Ni1 151.2(2) . .
C11 O11 Gd1 138.3(2) . .
O2 C1 Gd1 61.09(17) . .
O2 C1 C2 120.8(3) . .
O5 C1 Gd1 60.29(17) . .
O5 C1 O2 121.4(3) . .
O5 C1 C2 117.8(3) . .
C2 C1 Gd1 176.9(3) . .
C1 C2 C5 106.9(3) . .
C1 C2 C1O 107.6(8) . .
C3 C2 C1 113.0(4) . .
C3 C2 C4 112.9(5) . .
C3 C2 C5 108.8(5) . .
C4 C2 C1 107.3(3) . .
C4 C2 C5 107.7(5) . .
C1P C2 C1 114.8(10) . .
C1P C2 C1O 111.5(15) . .
C1P C2 C1R 118.4(15) . .
C1R C2 C1 105.1(9) . .
C1R C2 C1O 97.8(15) . .
O1 C6 Gd1 60.82(16) . .
O1 C6 O6 120.8(3) . 3_666
O1 C6 C7 121.1(3) . .
O6 C6 Gd1 60.06(16) 3_666 .
O6 C6 C7 118.1(3) 3_666 .
C7 C6 Gd1 177.9(2) . .
C6 C7 C8 110.6(3) . .
C6 C7 C9 107.8(3) . .
C6 C7 C10 107.7(3) . .
C8 C7 C9 110.3(3) . .
C8 C7 C10 110.8(3) . .
C10 C7 C9 109.5(3) . .
O4 C11 C12 117.1(3) 3_666 .
O11 C11 O4 125.9(3) . 3_666
O11 C11 C12 117.0(3) . .
C11 C12 C1A 111.5(8) . .
C11 C12 C1S 105.3(7) . .
C13 C12 C11 105.5(3) . .
C14 C12 C11 111.0(3) . .
C14 C12 C13 107.8(4) . .
C15 C12 C11 110.6(3) . .
C15 C12 C13 109.8(4) . .
C15 C12 C14 112.0(4) . .
C1A C12 C1S 105.7(13) . .
C1Q C12 C11 113.9(8) . .
C1Q C12 C1A 112.3(13) . .
C1Q C12 C1S 107.4(13) . .
O7 C16 O8 126.3(3) . .
O7 C16 C17 117.4(3) . .
O8 C16 C17 116.3(3) . .
C18 C17 C16 107.1(3) . .
C18 C17 C20 109.5(3) . .
C19 C17 C16 110.9(3) . .
C19 C17 C18 110.0(3) . .
C19 C17 C20 109.7(3) . .
C20 C17 C16 109.6(3) . .
O9 C21 Gd1 60.37(16) . .
O9 C21 O10 119.9(3) . .
O9 C21 C22 121.6(3) . .
O10 C21 Gd1 59.64(16) . .
O10 C21 C22 118.6(3) . .
C22 C21 Gd1 174.8(2) . .
C21 C22 C23 111.2(3) . .
C21 C22 C24 105.8(3) . .
C21 C22 C25 109.2(3) . .
C23 C22 C24 109.7(3) . .
C25 C22 C23 110.5(3) . .
C25 C22 C24 110.4(3) . .
C26 N1 C28 112.4(4) . .
C26 N1 C30 111.1(4) . .
C28 N1 C30 111.9(3) . .
N1 C26 C27 114.6(4) . .
N1 C28 C29 116.0(4) . .
N1 C30 C31 114.1(4) . .
N2 C33 C32 179.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.499(2) .
Gd1 O2 2.479(2) .
Gd1 O3 2.328(2) .
Gd1 O5 2.463(2) .
Gd1 O6 2.481(2) 3_666
Gd1 O7 2.365(2) .
Gd1 O9 2.510(2) .
Gd1 O10 2.493(2) .
Gd1 O11 2.363(2) .
Gd1 C1 2.830(3) .
Gd1 C6 2.858(3) .
Gd1 C21 2.881(3) .
Ni1 Gd1 3.4656(4) 3_666
Ni1 O3 2.074(2) .
Ni1 O3 2.070(2) 3_666
Ni1 O4 2.022(2) .
Ni1 O6 2.096(2) .
Ni1 O8 2.018(2) .
Ni1 O10 2.104(2) .
O1 C6 1.249(4) .
O2 C1 1.274(4) .
O3 Ni1 2.070(2) 3_666
O4 C11 1.257(4) 3_666
O5 C1 1.252(4) .
O6 Gd1 2.481(2) 3_666
O6 C6 1.272(4) 3_666
O7 C16 1.255(4) .
O8 C16 1.258(4) .
O9 C21 1.255(4) .
O10 C21 1.273(4) .
O11 C11 1.247(4) .
C1 C2 1.539(5) .
C2 C3 1.480(8) .
C2 C4 1.528(8) .
C2 C5 1.554(8) .
C2 C1O 1.64(3) .
C2 C1P 1.43(3) .
C2 C1R 1.50(3) .
C6 O6 1.271(4) 3_666
C6 C7 1.526(4) .
C7 C8 1.531(5) .
C7 C9 1.538(5) .
C7 C10 1.533(5) .
C11 O4 1.257(4) 3_666
C11 C12 1.540(5) .
C12 C13 1.534(7) .
C12 C14 1.525(7) .
C12 C15 1.487(7) .
C12 C1A 1.56(2) .
C12 C1Q 1.44(2) .
C12 C1S 1.62(2) .
C16 C17 1.545(4) .
C17 C18 1.526(5) .
C17 C19 1.526(5) .
C17 C20 1.526(5) .
C21 C22 1.525(4) .
C22 C23 1.532(4) .
C22 C24 1.532(5) .
C22 C25 1.527(5) .
N1 C26 1.466(6) .
N1 C28 1.475(6) .
N1 C30 1.507(6) .
C26 C27 1.528(7) .
C28 C29 1.494(6) .
C30 C31 1.521(7) .
N2 C33 1.129(14) .
C32 C33 1.441(13) .
