#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:06:26 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/31/1543194.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_1543194
loop_
_publ_author_name
'Pineda, Eufemio Moreno'
'Lorusso, Giulia'
'Zangana, Karzan H.'
'Palacios, Elias'
'Schnack, Jürgen'
'Evangelisti, Marco'
'Winpenny, Richard E. P.'
'McInnes, Eric J. L.'
_publ_section_title
;
 Observation of the influence of dipolar and spin frustration effects on
 the magnetocaloric properties of a trigonal prismatic {Gd7} molecular
 nanomagnet
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4891
_journal_paper_doi               10.1039/C6SC01415A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'C66 H108 Gd7 O45, 6(C6 H16 N), 0.67(C6 H9 N3)'
_chemical_formula_sum            'C106 H210 Gd7 N8 O45'
_chemical_formula_weight         3417.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-04
_audit_creation_method
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.9152(2)
_cell_length_b                   16.9152(2)
_cell_length_c                   31.3646(6)
_cell_measurement_reflns_used    19955
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.5760
_cell_measurement_theta_min      2.9410
_cell_volume                     7771.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 20.7409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -3.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2949   77.0000   90.0000 98

  2 omega   -3.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2949   77.0000  -30.0000 98

  3 omega  -50.00   48.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3731   77.0000 -150.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0125463000
_diffrn_orient_matrix_UB_12      -0.0418845000
_diffrn_orient_matrix_UB_13      0.0103813000
_diffrn_orient_matrix_UB_21      -0.0045996000
_diffrn_orient_matrix_UB_22      -0.0211624000
_diffrn_orient_matrix_UB_23      -0.0200824000
_diffrn_orient_matrix_UB_31      0.0465394000
_diffrn_orient_matrix_UB_32      0.0117241000
_diffrn_orient_matrix_UB_33      0.0008152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            43084
_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         26.358
_diffrn_reflns_theta_min         2.736
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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    1.460
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3420
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 2209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0310
_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)+(0.0121P)²+34.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5121
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01415a2.cif
_cod_data_source_block           Gd7
_cod_depositor_comments          'Adding full bibliography for 1543194.cif.'
_cod_original_cell_volume        7771.9(3)
_cod_database_code               1543194
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C106 H210 Gd7 N8 O45'
_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 99.65
_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
 C12A-C11
 1.52 with sigma of 0.02
 C11-C14A
 1.52 with sigma of 0.02
 C10A-C11 = C11-C13A
 1.52 with sigma of 0.02
 C13A-C12A
 2.483 with sigma of 0.04
 C12A-C10A
 2.483 with sigma of 0.04
 C10A-C14A
 2.483 with sigma of 0.04
 C10A-C13A
 2.483 with sigma of 0.04
 C19-C18 \\sim C18-C20A \\sim C16-C15 \\sim C15-C17A \\sim C17B-C15 \\sim
C15-C16 \\sim C19-C18 \\sim C18-
 C20B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O2) = Uanis(O1)
Uanis(O4) = Uanis(O5)
Uanis(C20A) = Uanis(C20B)
Uanis(C12B) = Uanis(C13B) = Uanis(C14B)
Uanis(C14A) = Uanis(C12A) = Uanis(C13A)
Uanis(C9) = Uanis(C10)
4. Others
 Sof(O7B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C10B)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(H15A)=Sof(C17B)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(H18A)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(O7A)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C10A)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(H15)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(H18)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: O4(0.5) C2(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H9B(0.5) H9C(0.5)
 H13G(0.33333) H13H(0.33333) H13I(0.33333)
 Fixed X: C5(0.61762)
 Fixed Y: C5(0.55284)
 Fixed Z: C5(0.21272)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C15(H15A), C18(H18A), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C16(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C19(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C20B(H20D,H20E,H20F), C13(H13G,H13H,H13I)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2013-10-11
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method Acetonitrile
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'y, x, z+1/2'
'-y, x-y, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x, y, -z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, z'
'y, x, -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
Gd1 Gd 0.3333 0.6667 0.2500 0.01748(15) Uani 1 6 d S T P . .
Gd2 Gd 0.34510(2) 0.47001(2) 0.31279(2) 0.02545(9) Uani 1 1 d . . . . .
O1 O 0.2156(4) 0.5873(4) 0.30056(16) 0.0400(8) Uani 1 1 d . . . . .
O1OH O 0.2850(5) 0.4971(5) 0.2500 0.0219(14) Uani 1 2 d S T P A .
O2 O 0.1414(4) 0.5481(4) 0.36023(17) 0.0400(8) Uani 1 1 d . . . . .
O3 O 0.2262(4) 0.4863(4) 0.34227(17) 0.0400(8) Uani 1 1 d . . . . .
O4 O 0.4905(8) 0.4793(8) 0.3107(3) 0.0370(15) Uani 0.5 1 d . . . A .
O5 O 0.4434(6) 0.4870(6) 0.2500 0.0370(15) Uani 1 2 d S T P A .
O6 O 0.2635(5) 0.3225(4) 0.28539(18) 0.0512(16) Uani 1 1 d . . . . .
O7A O 0.4193(9) 0.3884(9) 0.3440(4) 0.042(3) Uani 0.487(8) 1 d . . . A 1
O7B O 0.2389(11) 0.2994(10) 0.4307(5) 0.065(4) Uani 0.513(8) 1 d . . . A 2
O8 O 0.3078(4) 0.3828(4) 0.37652(18) 0.0434(15) Uani 1 1 d . . . . .
C1 C 0.1945(6) 0.5397(6) 0.3347(2) 0.0327(18) Uani 1 1 d . . . . .
C2 C 0.5017(10) 0.4858(9) 0.2710(4) 0.024(3) Uani 0.5 1 d . . . A .
C3 C 0.5886(11) 0.4921(10) 0.2500 0.045(3) Uani 1 2 d S T P . .
C4 C 0.5621(11) 0.3923(12) 0.2500 0.090(6) Uani 1 2 d S T P A .
H4A H 0.5534 0.3704 0.2788 0.135 Uiso 0.5 1 calc GR . . B 1
H4B H 0.6097 0.3856 0.2369 0.135 Uiso 0.5 1 calc GR . . B 1
H4C H 0.5064 0.3577 0.2343 0.135 Uiso 0.5 1 calc GR . . B 1
C5 C 0.6176 0.5528 0.2127 0.086(10) Uani 0.487(8) 1 d . . . A 1
H5A H 0.5676 0.5326 0.1931 0.129 Uiso 0.487(8) 1 calc GR . . A 1
H5B H 0.6677 0.5516 0.1989 0.129 Uiso 0.487(8) 1 calc GR . . A 1
H5C H 0.6366 0.6140 0.2218 0.129 Uiso 0.487(8) 1 calc GR . . A 1
C6 C 0.6625(13) 0.5316(16) 0.2877(5) 0.053(5) Uani 0.513(8) 1 d . . . A 2
H6A H 0.6743 0.5914 0.2954 0.080 Uiso 0.513(8) 1 calc GR . . A 2
H6B H 0.7182 0.5352 0.2781 0.080 Uiso 0.513(8) 1 calc GR . . A 2
H6C H 0.6395 0.4919 0.3119 0.080 Uiso 0.513(8) 1 calc GR . . A 2
C7 C 0.2436(9) 0.2841(7) 0.2500 0.042(3) Uani 1 2 d S T P . .
C8 C 0.1961(9) 0.1793(7) 0.2500 0.046(3) Uani 1 2 d S T P . .
C9 C 0.2680(13) 0.1514(11) 0.2500 0.094(4) Uani 1 2 d S T P . .
H9A H 0.2390 0.0860 0.2500 0.141 Uiso 1 2 calc RS T P C 1
H9B H 0.3054 0.1752 0.2250 0.141 Uiso 0.5 1 calc R . . C 1
H9C H 0.3054 0.1752 0.2750 0.141 Uiso 0.5 1 calc R . . C 1
C10 C 0.1351(9) 0.1415(7) 0.2905(5) 0.094(4) Uani 1 1 d . . . . .
H10A H 0.1729 0.1616 0.3155 0.141 Uiso 1 1 calc GR . . . .
H10B H 0.1021 0.0760 0.2895 0.141 Uiso 1 1 calc GR . . . .
H10C H 0.0928 0.1636 0.2913 0.141 Uiso 1 1 calc GR . . . .
C10A C 0.3650(13) 0.3608(12) 0.3742(5) 0.041(4) Uani 0.487(8) 1 d D . . A 1
C10B C 0.3046(13) 0.3333(14) 0.4052(5) 0.045(5) Uani 0.513(8) 1 d . . . A 2
C11 C 0.3768(7) 0.3051(7) 0.4100(3) 0.054(3) Uani 1 1 d D . . . .
C12A C 0.4515(17) 0.3673(17) 0.4395(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H12A H 0.5072 0.4011 0.4238 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H12B H 0.4595 0.3318 0.4612 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H12C H 0.4357 0.4089 0.4526 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C12B C 0.467(2) 0.396(2) 0.4227(8) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H12D H 0.4928 0.4334 0.3979 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H12E H 0.5108 0.3805 0.4341 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H12F H 0.4537 0.4284 0.4437 0.119 Uiso 0.513(8) 1 calc GR . . A 2
C13A C 0.2863(14) 0.2506(19) 0.4348(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H13A H 0.2854 0.2863 0.4583 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H13B H 0.2813 0.1949 0.4452 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H13C H 0.2359 0.2365 0.4161 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C13B C 0.357(2) 0.2375(19) 0.4461(7) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H13D H 0.3407 0.2585 0.4714 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H13E H 0.4097 0.2324 0.4517 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H13F H 0.3067 0.1788 0.4382 0.119 Uiso 0.513(8) 1 calc GR . . A 2
C14A C 0.393(2) 0.2321(17) 0.3890(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H14A H 0.3405 0.1925 0.3719 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H14B H 0.4012 0.1971 0.4107 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H14C H 0.4459 0.2612 0.3713 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C14B C 0.399(2) 0.2737(19) 0.3703(7) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H14D H 0.3473 0.2177 0.3611 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H14E H 0.4496 0.2636 0.3755 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H14F H 0.4159 0.3193 0.3486 0.119 Uiso 0.513(8) 1 calc GR . . A 2
N1 N 0.1461(6) 0.3879(6) 0.4149(2) 0.055(2) Uani 1 1 d . . . . .
H1A H 0.1621 0.4249 0.3924 0.066 Uiso 1 1 calc R . . . .
H1B H 0.1809 0.3622 0.4145 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0507(7) 0.3144(7) 0.4081(4) 0.069(3) Uani 1 1 d D . . . .
H15 H 0.0304 0.2690 0.4310 0.082 Uiso 0.487(8) 1 calc R . . A 1
H15A H 0.0045 0.3321 0.4129 0.082 Uiso 0.513(8) 1 calc R . . A 2
C16 C 0.0453(10) 0.2713(11) 0.3654(4) 0.108(6) Uani 1 1 d D . . . .
H16A H 0.0641 0.3168 0.3435 0.162 Uiso 1 1 calc GR . . . .
H16B H -0.0165 0.2240 0.3602 0.162 Uiso 1 1 calc GR . . . .
H16C H 0.0847 0.2457 0.3653 0.162 Uiso 1 1 calc GR . . . .
C17A C -0.0153(13) 0.3523(16) 0.4027(8) 0.067(7) Uani 0.487(8) 1 d D . . A 1
H17A H -0.0259 0.3710 0.4300 0.100 Uiso 0.487(8) 1 calc GR . . A 1
H17B H -0.0721 0.3056 0.3911 0.100 Uiso 0.487(8) 1 calc GR . . A 1
H17C H 0.0114 0.4037 0.3837 0.100 Uiso 0.487(8) 1 calc GR . . A 1
C17B C 0.044(2) 0.2389(18) 0.4375(9) 0.112(12) Uani 0.513(8) 1 d D . . A 2
H17D H 0.0900 0.2244 0.4300 0.169 Uiso 0.513(8) 1 calc GR . . A 2
H17E H -0.0154 0.1855 0.4344 0.169 Uiso 0.513(8) 1 calc GR . . A 2
H17F H 0.0522 0.2596 0.4665 0.169 Uiso 0.513(8) 1 calc GR . . A 2
C18 C 0.1707(9) 0.4460(9) 0.4535(3) 0.078(4) Uani 1 1 d D . . . .
H18A H 0.1442 0.4846 0.4471 0.093 Uiso 0.513(8) 1 calc R . . A 2
H18 H 0.1634 0.4046 0.4770 0.093 Uiso 0.487(8) 1 calc R . . A 1
C19 C 0.2704(9) 0.5138(9) 0.4529(3) 0.075(3) Uani 1 1 d D . . . .
H19A H 0.3044 0.4823 0.4534 0.113 Uiso 1 1 calc GR . . . .
H19B H 0.2860 0.5526 0.4775 0.113 Uiso 1 1 calc GR . . . .
H19C H 0.2851 0.5502 0.4275 0.113 Uiso 1 1 calc GR . . . .
C20A C 0.1181(18) 0.4862(19) 0.4661(8) 0.080(6) Uani 0.487(8) 1 d D . . A 1
H20A H 0.1242 0.5303 0.4451 0.120 Uiso 0.487(8) 1 calc GR . . A 1
H20B H 0.1395 0.5159 0.4931 0.120 Uiso 0.487(8) 1 calc GR . . A 1
H20C H 0.0551 0.4397 0.4684 0.120 Uiso 0.487(8) 1 calc GR . . A 1
C20B C 0.1238(17) 0.4019(18) 0.4933(7) 0.080(6) Uani 0.513(8) 1 d D . . A 2
H20D H 0.0595 0.3785 0.4900 0.120 Uiso 0.513(8) 1 calc GR . . A 2
H20E H 0.1467 0.4457 0.5160 0.120 Uiso 0.513(8) 1 calc GR . . A 2
H20F H 0.1347 0.3527 0.4998 0.120 Uiso 0.513(8) 1 calc GR . . A 2
N2 N 0.6667 0.3333 0.4450(7) 0.110(7) Uani 1 3 d S T P . .
C12 C 0.6667 0.3333 0.4099(7) 0.076(6) Uani 1 3 d S T P . .
C13 C 0.6667 0.3333 0.3644(8) 0.123(11) Uani 1 3 d S T P . .
H13G H 0.6450 0.3726 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1
H13H H 0.6274 0.2724 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1
H13I H 0.7276 0.3550 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1
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'
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
Gd2 Gd1 Gd2 59.720(9) 2_565 11_565
Gd2 Gd1 Gd2 97.364(6) 11_565 4_665
Gd2 Gd1 Gd2 128.605(3) 2_565 4_665
O1 Gd1 Gd2 158.86(14) 4_665 2_565
O1 Gd1 Gd2 103.78(14) 11_565 2_565
O1 Gd1 Gd2 64.62(12) 11_565 11_565
O1 Gd1 Gd2 64.62(12) 4_665 4_665
O1 Gd1 Gd2 33.13(12) . 11_565
O1 Gd1 Gd2 80.17(13) 2_565 4_665
O1 Gd1 Gd2 33.13(12) 7 2_565
O1 Gd1 Gd2 103.78(14) 10_665 4_665
O1 Gd1 Gd2 105.42(16) 10_665 2_565
O1 Gd1 Gd2 158.86(14) 7 4_665
O1 Gd1 Gd2 103.78(14) 2_565 11_565
O1 Gd1 Gd2 80.17(13) . 2_565
O1 Gd1 Gd2 33.13(12) 11_565 4_665
O1 Gd1 Gd2 80.17(13) 7 11_565
O1 Gd1 Gd2 64.62(12) 2_565 2_565
O1 Gd1 Gd2 158.86(14) 10_665 11_565
O1 Gd1 Gd2 105.42(16) . 4_665
O1 Gd1 Gd2 105.42(16) 4_665 11_565
O1 Gd1 O1 80.1(2) . 11_565
O1 Gd1 O1 80.1(2) 2_565 7
O1 Gd1 O1 136.40(11) . 2_565
O1 Gd1 O1 136.40(11) . 10_665
O1 Gd1 O1 136.40(11) 7 4_665
O1 Gd1 O1 84.1(3) . 7
O1 Gd1 O1 84.1(3) 4_665 10_665
O1 Gd1 O1 136.40(11) 11_565 7
O1 Gd1 O1 80.1(2) 7 10_665
O1 Gd1 O1 80.1(2) 11_565 4_665
O1 Gd1 O1 84.1(3) 11_565 2_565
O1 Gd1 O1 136.40(11) 11_565 10_665
O1 Gd1 O1 80.1(2) 2_565 10_665
O1 Gd1 O1 136.40(11) 2_565 4_665
O1 Gd1 O1 80.1(2) . 4_665
O1 Gd1 O1OH 137.90(15) . 4_665
O1 Gd1 O1OH 66.45(16) 11_565 4_665
O1 Gd1 O1OH 137.90(15) 11_565 .
O1 Gd1 O1OH 137.90(15) 7 4_665
O1 Gd1 O1OH 137.90(15) 10_665 2_565
O1 Gd1 O1OH 69.97(17) 11_565 2_565
O1 Gd1 O1OH 66.45(16) 10_665 .
O1 Gd1 O1OH 66.45(16) 7 2_565
O1 Gd1 O1OH 69.97(17) 2_565 2_565
O1 Gd1 O1OH 66.45(16) 2_565 4_665
O1 Gd1 O1OH 137.90(15) 2_565 .
O1 Gd1 O1OH 69.97(17) . .
O1 Gd1 O1OH 69.97(17) 4_665 4_665
O1 Gd1 O1OH 69.97(17) 7 .
O1 Gd1 O1OH 66.45(16) 4_665 .
O1 Gd1 O1OH 66.45(16) . 2_565
O1 Gd1 O1OH 69.97(17) 10_665 4_665
O1 Gd1 O1OH 137.90(15) 4_665 2_565
O1OH Gd1 Gd2 34.89(8) 2_565 2_565
O1OH Gd1 Gd2 130.85(12) . 4_665
O1OH Gd1 Gd2 34.89(8) 2_565 11_565
O1OH Gd1 Gd2 99.56(13) . 2_565
O1OH Gd1 Gd2 99.56(13) . 11_565
O1OH Gd1 Gd2 130.85(12) 4_665 11_565
O1OH Gd1 Gd2 130.85(12) 4_665 2_565
O1OH Gd1 Gd2 34.90(8) 4_665 4_665
O1OH Gd1 Gd2 99.56(13) 2_565 4_665
O1OH Gd1 O1OH 119.998(1) 4_665 .
O1OH Gd1 O1OH 120.002(1) 2_565 4_665
O1OH Gd1 O1OH 120.000(1) 2_565 .
O1 Gd2 O1OH 69.9(2) 4_665 .
O1 Gd2 O2 53.33(17) 4_665 4_665
O1 Gd2 O4 91.3(3) 4_665 .
O1 Gd2 O5 79.9(3) 4_665 .
O1 Gd2 O7A 127.0(3) 4_665 .
O1 Gd2 O8 132.0(2) 4_665 .
O1 Gd2 C1 26.75(19) 4_665 4_665
O1 Gd2 C2 85.3(3) 4_665 .
O1 Gd2 C10A 135.3(4) 4_665 .
O1OH Gd2 O2 123.0(2) . 4_665
O1OH Gd2 O4 119.6(3) . .
O1OH Gd2 O5 69.37(19) . .
O1OH Gd2 O7A 145.3(3) . .
O1OH Gd2 O8 144.6(2) . .
O1OH Gd2 C1 96.6(2) . 4_665
O1OH Gd2 C2 93.9(3) . .
O1OH Gd2 C10A 154.8(4) . .
O2 Gd2 O5 102.4(2) 4_665 .
O2 Gd2 O7A 82.6(3) 4_665 .
O2 Gd2 C1 26.59(19) 4_665 4_665
O2 Gd2 C2 86.8(3) 4_665 .
O2 Gd2 C10A 82.2(4) 4_665 .
O3 Gd2 O1 83.6(2) . 4_665
O3 Gd2 O1OH 80.14(19) . .
O3 Gd2 O2 88.4(2) . 4_665
O3 Gd2 O4 156.5(3) . .
O3 Gd2 O5 148.8(2) . .
O3 Gd2 O7A 127.5(3) . .
O3 Gd2 O8 76.4(2) . .
O3 Gd2 C1 86.1(2) . 4_665
O3 Gd2 C2 168.7(3) . .
O3 Gd2 C10A 101.5(4) . .
O4 Gd2 O2 70.4(3) . 4_665
O4 Gd2 O5 50.7(3) . .
O4 Gd2 O7A 42.0(4) . .
O4 Gd2 C1 79.3(3) . 4_665
O4 Gd2 C2 25.9(4) . .
O4 Gd2 C10A 66.6(5) . .
O5 Gd2 C1 90.8(3) . 4_665
O5 Gd2 C2 24.7(3) . .
O5 Gd2 C10A 108.9(4) . .
O6 Gd2 O1 147.93(19) . 4_665
O6 Gd2 O1OH 79.5(2) . .
O6 Gd2 O2 157.1(2) . 4_665
O6 Gd2 O3 100.8(3) . .
O6 Gd2 O4 95.7(4) . .
O6 Gd2 O5 80.6(3) . .
O6 Gd2 O7A 75.2(4) . .
O6 Gd2 O8 79.3(2) . .
O6 Gd2 C1 171.3(2) . 4_665
O6 Gd2 C2 87.5(3) . .
O6 Gd2 C10A 75.5(4) . .
O7A Gd2 O5 83.2(3) . .
O7A Gd2 C1 105.0(3) . 4_665
O7A Gd2 C2 61.9(4) . .
O7A Gd2 C10A 26.2(5) . .
O8 Gd2 O2 82.6(2) . 4_665
O8 Gd2 O4 90.5(3) . .
O8 Gd2 O5 133.6(2) . .
O8 Gd2 O7A 51.3(3) . .
O8 Gd2 C1 107.8(2) . 4_665
O8 Gd2 C2 113.1(3) . .
O8 Gd2 C10A 25.1(4) . .
C1 Gd2 C2 85.0(3) 4_665 .
C10A Gd2 C1 108.6(4) . 4_665
C10A Gd2 C2 88.0(5) . .
Gd2 O1 Gd1 113.6(2) 11_565 .
C1 O1 Gd1 144.0(5) . .
C1 O1 Gd2 97.1(4) . 11_565
Gd2 O1OH Gd1 106.85(19) 7 .
Gd2 O1OH Gd1 106.85(19) . .
Gd2 O1OH Gd2 112.8(3) . 7
C1 O2 Gd2 92.7(4) . 11_565
C1 O3 Gd2 133.9(5) . .
C2 O4 Gd2 98.0(9) . .
Gd2 O5 Gd2 104.0(3) 7 .
C2 O5 Gd2 160.0(7) 7 .
C2 O5 Gd2 94.1(6) . .
C2 O5 Gd2 160.0(7) . 7
C2 O5 Gd2 94.1(6) 7 7
C2 O5 C2 66.9(12) . 7
C7 O6 Gd2 138.5(6) . .
C10A O7A Gd2 91.4(10) . .
C10A O8 Gd2 97.8(8) . .
C10B O8 Gd2 163.8(9) . .
O1 C1 Gd2 56.1(4) . 11_565
O1 C1 O3 121.0(7) . .
O2 C1 Gd2 60.7(4) . 11_565
O2 C1 O1 116.8(7) . .
O2 C1 O3 122.2(7) . .
O3 C1 Gd2 176.5(6) . 11_565
O4 C2 Gd2 56.1(7) . .
O4 C2 C2 172.4(9) . 7
O4 C2 C3 121.3(12) . .
O4 C2 C5 80.9(10) . 7
O5 C2 Gd2 61.1(6) . .
O5 C2 O4 117.2(12) . .
O5 C2 C2 56.6(6) . 7
O5 C2 C3 121.5(10) . .
O5 C2 C5 143.4(11) . 7
C2 C2 Gd2 117.4(3) 7 .
C2 C2 C3 65.1(6) 7 .
C2 C2 C5 106.7(4) 7 7
C3 C2 Gd2 177.1(8) . .
C3 C2 C5 51.7(6) . 7
C5 C2 Gd2 127.2(6) 7 .
C2 C3 C2 49.8(11) 7 .
C2 C3 C6 148.1(12) . 7
C2 C3 C6 103.2(9) 7 7
C2 C3 C6 148.1(12) 7 .
C2 C3 C6 103.2(9) . .
C4 C3 C2 100.3(11) . 7
C4 C3 C2 100.3(11) . .
C4 C3 C6 101.5(11) . 7
C4 C3 C6 101.5(11) . .
C5 C3 C2 71.8(7) . 7
C5 C3 C2 110.9(9) . .
C5 C3 C2 71.8(7) 7 .
C5 C3 C2 110.9(9) 7 7
C5 C3 C4 126.0(4) 7 .
C5 C3 C4 126.0(4) . .
C5 C3 C5 105.5(9) 7 .
C6 C3 C6 94.9(15) . 7
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O6 C7 O6 126.3(10) 7 .
O6 C7 C8 116.8(5) 7 .
O6 C7 C8 116.8(5) . .
C7 C8 C10 109.3(7) . 7
C7 C8 C10 109.3(7) . .
C9 C8 C7 108.9(11) . .
C9 C8 C10 110.1(8) . 7
C9 C8 C10 110.1(8) . .
C10 C8 C10 109.2(13) . 7
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7A C10A Gd2 62.5(8) . .
O7A C10A C11 119.3(15) . .
O8 C10A Gd2 57.1(6) . .
O8 C10A O7A 119.6(13) . .
O8 C10A C11 121.0(13) . .
C11 C10A Gd2 176.5(11) . .
O7B C10B C11 117.4(14) . .
O8 C10B O7B 120.9(16) . .
O8 C10B C11 121.6(14) . .
C10A C11 C13A 109.9(12) . .
C10B C11 C12B 105.2(14) . .
C12A C11 C10A 110.1(13) . .
C12A C11 C13A 110.2(15) . .
C12A C11 C14A 113.9(17) . .
C13B C11 C10B 113.3(13) . .
C13B C11 C12B 106.6(15) . .
C14A C11 C10A 107.8(12) . .
C14A C11 C13A 104.7(18) . .
C14B C11 C10B 114.9(13) . .
C14B C11 C12B 105.1(17) . .
C14B C11 C13B 110.9(15) . .
C11 C12A H12A 109.5 . .
C11 C12A H12B 109.5 . .
C11 C12A H12C 109.5 . .
H12A C12A H12B 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C11 C12B H12D 109.5 . .
C11 C12B H12E 109.5 . .
C11 C12B H12F 109.5 . .
H12D C12B H12E 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11 C13A H13A 109.5 . .
C11 C13A H13B 109.5 . .
C11 C13A H13C 109.5 . .
H13A C13A H13B 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C11 C13B H13D 109.5 . .
C11 C13B H13E 109.5 . .
C11 C13B H13F 109.5 . .
H13D C13B H13E 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C11 C14A H14A 109.5 . .
C11 C14A H14B 109.5 . .
C11 C14A H14C 109.5 . .
H14A C14A H14B 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C11 C14B H14D 109.5 . .
C11 C14B H14E 109.5 . .
C11 C14B H14F 109.5 . .
H14D C14B H14E 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
H1A N1 H1B 106.9 . .
C15 N1 H1A 107.3 . .
C15 N1 H1B 107.3 . .
C15 N1 C18 120.1(9) . .
C18 N1 H1A 107.3 . .
C18 N1 H1B 107.3 . .
N1 C15 H15 111.2 . .
N1 C15 H15A 114.9 . .
N1 C15 C16 108.2(9) . .
N1 C15 C17A 112.1(12) . .
N1 C15 C17B 102.2(15) . .
C16 C15 H15 111.2 . .
C16 C15 H15A 114.9 . .
C16 C15 C17A 102.8(14) . .
C16 C15 C17B 99.9(16) . .
C17A C15 H15 111.2 . .
C17B C15 H15A 114.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17A H17A 109.5 . .
C15 C17A H17B 109.5 . .
C15 C17A H17C 109.5 . .
H17A C17A H17B 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C15 C17B H17D 109.5 . .
C15 C17B H17E 109.5 . .
C15 C17B H17F 109.5 . .
H17D C17B H17E 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
N1 C18 H18A 101.7 . .
N1 C18 H18 104.4 . .
N1 C18 C19 109.5(9) . .
C19 C18 H18A 101.7 . .
C19 C18 H18 104.4 . .
C20A C18 N1 120.5(17) . .
C20A C18 H18 104.4 . .
C20A C18 C19 111.9(16) . .
C20B C18 N1 117.2(14) . .
C20B C18 H18A 101.7 . .
C20B C18 C19 121.2(15) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20A H20A 109.5 . .
C18 C20A H20B 109.5 . .
C18 C20A H20C 109.5 . .
H20A C20A H20B 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C18 C20B H20D 109.5 . .
C18 C20B H20E 109.5 . .
C18 C20B H20F 109.5 . .
H20D C20B H20E 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
N2 C12 C13 180.0 . .
C12 C13 H13G 109.5 . .
C12 C13 H13H 109.5 . .
C12 C13 H13I 109.5 . .
H13G C13 H13H 109.5 . .
H13G C13 H13I 109.5 . .
H13H C13 H13I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.9554(3) 11_565
Gd1 Gd2 3.9554(3) 4_665
Gd1 Gd2 3.9554(3) 2_565
Gd1 O1 2.368(5) 10_665
Gd1 O1 2.368(5) .
Gd1 O1 2.368(5) 2_565
Gd1 O1 2.368(5) 7
Gd1 O1 2.368(5) 11_565
Gd1 O1 2.368(5) 4_665
Gd1 O1OH 2.559(7) 2_565
Gd1 O1OH 2.559(7) 4_665
Gd1 O1OH 2.559(7) .
Gd2 O1 2.359(5) 4_665
Gd2 O1OH 2.364(4) .
Gd2 O2 2.461(5) 4_665
Gd2 O3 2.352(5) .
Gd2 O4 2.386(11) .
Gd2 O5 2.500(5) .
Gd2 O6 2.329(6) .
Gd2 O7A 2.486(10) .
Gd2 O8 2.375(5) .
Gd2 C1 2.819(8) 4_665
Gd2 C2 2.847(13) .
Gd2 C10A 2.802(14) .
O1 Gd2 2.359(5) 11_565
O1 C1 1.279(9) .
O1OH Gd2 2.364(4) 7
O2 Gd2 2.461(5) 11_565
O2 C1 1.263(9) .
O3 C1 1.283(9) .
O4 C2 1.256(16) .
O5 Gd2 2.500(5) 7
O5 C2 1.195(15) 7
O5 C2 1.195(15) .
O6 C7 1.244(7) .
O7A C10A 1.24(2) .
O7B C10B 1.25(2) .
O8 C10A 1.200(19) .
O8 C10B 1.212(17) .
C1 Gd2 2.819(8) 11_565
C2 C2 1.32(3) 7
C2 C3 1.564(17) .
C2 C5 1.780(16) 7
C3 C2 1.564(17) 7
C3 C4 1.51(2) .
C3 C5 1.469(8) 7
C3 C5 1.469(8) .
C3 C6 1.60(2) .
C3 C6 1.60(2) 7
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 O6 1.244(7) 7
C7 C8 1.538(14) .
C8 C9 1.51(2) .
C8 C10 1.557(15) .
C8 C10 1.557(15) 7
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10A C11 1.542(15) .
C10B C11 1.523(19) .
C11 C12A 1.49(2) .
C11 C12B 1.58(3) .
C11 C13A 1.544(19) .
C11 C13B 1.52(2) .
C11 C14A 1.54(2) .
C11 C14B 1.48(3) .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13A H13A 0.9600 .
C13A H13B 0.9600 .
C13A H13C 0.9600 .
C13B H13D 0.9600 .
C13B H13E 0.9600 .
C13B H13F 0.9600 .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 C15 1.479(13) .
N1 C18 1.483(14) .
C15 H15 0.9800 .
C15 H15A 0.9800 .
C15 C16 1.504(14) .
C15 C17A 1.549(17) .
C15 C17B 1.531(19) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17A H17A 0.9600 .
C17A H17B 0.9600 .
C17A H17C 0.9600 .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C18 H18A 0.9800 .
C18 H18 0.9800 .
C18 C19 1.493(14) .
C18 C20A 1.419(18) .
C18 C20B 1.465(16) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
N2 C12 1.10(3) .
C12 C13 1.43(3) .
C13 H13G 0.9600 .
C13 H13H 0.9600 .
C13 H13I 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Gd1 O1 C1 Gd2 149.1(10) . 11_565
Gd1 O1 C1 O2 146.9(7) . .
Gd1 O1 C1 O3 -33.1(14) . .
Gd2 O1 C1 O2 -2.3(8) 11_565 .
Gd2 O1 C1 O3 177.8(7) 11_565 .
Gd2 O2 C1 O1 2.2(8) 11_565 .
Gd2 O2 C1 O3 -177.9(8) 11_565 .
Gd2 O3 C1 O1 14.3(13) . .
Gd2 O3 C1 O2 -165.6(6) . .
Gd2 O4 C2 O5 1.4(14) . .
Gd2 O4 C2 C3 -178.7(11) . .
Gd2 O4 C2 C5 147.7(5) . 7
Gd2 O5 C2 Gd2 -155(3) 7 .
Gd2 O5 C2 O4 -156.2(19) 7 .
Gd2 O5 C2 O4 -1.4(13) . .
Gd2 O5 C2 C2 19(2) 7 7
Gd2 O5 C2 C2 173.7(7) . 7
Gd2 O5 C2 C3 178.7(11) . .
Gd2 O5 C2 C3 24(3) 7 .
Gd2 O5 C2 C5 91(3) 7 7
Gd2 O5 C2 C5 -114.6(14) . 7
Gd2 O6 C7 O6 -3(2) . 7
Gd2 O6 C7 C8 171.9(8) . .
Gd2 O7A C10A O8 -1.5(17) . .
Gd2 O7A C10A C11 -176.5(13) . .
Gd2 O8 C10A O7A 1.5(18) . .
Gd2 O8 C10A C11 176.5(13) . .
Gd2 O8 C10B O7B -163(3) . .
Gd2 O8 C10B C11 13(5) . .
O4 C2 C3 C2 175.4(10) . 7
O4 C2 C3 C4 80.6(14) . .
O4 C2 C3 C5 -144.2(12) . .
O4 C2 C3 C5 -44.2(13) . 7
O4 C2 C3 C6 -23.9(18) . .
O4 C2 C3 C6 -147(2) . 7
O5 C2 C3 C2 -4.7(15) . 7
O5 C2 C3 C4 -99.5(12) . .
O5 C2 C3 C5 35.7(17) . .
O5 C2 C3 C5 135.8(13) . 7
O5 C2 C3 C6 156.0(14) . .
O5 C2 C3 C6 33(3) . 7
O6 C7 C8 C9 -87.8(11) . .
O6 C7 C8 C9 87.8(11) 7 .
O6 C7 C8 C10 -151.9(12) 7 .
O6 C7 C8 C10 151.9(12) . 7
O6 C7 C8 C10 -32.5(16) 7 7
O6 C7 C8 C10 32.5(16) . .
O7A C10A C11 C12A 78(2) . .
O7A C10A C11 C13A -160.2(19) . .
O7A C10A C11 C14A -47(2) . .
O7B C10B C11 C12B -116(2) . .
O7B C10B C11 C13B 0(3) . .
O7B C10B C11 C14B 129(2) . .
O8 C10A C11 C12A -97(2) . .
O8 C10A C11 C13A 25(2) . .
O8 C10A C11 C14A 138.3(18) . .
O8 C10B C11 C12B 68(2) . .
O8 C10B C11 C13B -175.9(18) . .
O8 C10B C11 C14B -47(3) . .
C2 O5 C2 Gd2 -173.7(7) 7 .
C2 O5 C2 O4 -175.0(9) 7 .
C2 O5 C2 C3 5.1(16) 7 .
C2 O5 C2 C5 71.8(17) 7 7
C2 C2 C3 C4 -94.8(6) 7 .
C2 C2 C3 C5 140.4(6) 7 7
C2 C2 C3 C5 40.4(5) 7 .
C2 C2 C3 C6 160.6(13) 7 .
C2 C2 C3 C6 38(2) 7 7
C5 C2 C3 C2 -140.4(6) 7 7
C5 C2 C3 C4 124.7(5) 7 .
C5 C2 C3 C5 -100.0(10) 7 .
C15 N1 C18 C19 179.4(10) . .
C15 N1 C18 C20A -48.6(18) . .
C15 N1 C18 C20B 36(2) . .
C18 N1 C15 C16 176.6(11) . .
C18 N1 C15 C17A 64.0(16) . .
C18 N1 C15 C17B -78.5(17) . .
