#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021266
loop_
_publ_author_name
'Qin, Tao'
'Feng, Zhe'
'Yang, Jie'
'Shen, Xuan'
'Zhu, Dunru'
_publ_section_title
;
 Unprecedented three-dimensional hydrogen-bonded hex topological chiral
 lanthanide--organic frameworks built from an achiral ligand
;
_journal_coeditor_code           LF3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801313X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Gd (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 Gd N6 O14'
_chemical_formula_sum            'C36 H25 Gd N6 O14'
_chemical_formula_weight         922.87
_chemical_name_systematic
Poly[diaquatris[μ₂-3-nitro-4-(pyridin-4-yl)benzoato-κ²O:O']gadolinium(III)]
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.9709(18)
_cell_length_b                   14.9709(18)
_cell_length_c                   27.952(3)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9211
_cell_measurement_theta_min      2.6920
_cell_volume                     5425.5(11)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_details
;
Flack (1983), 3237 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+56.7580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                5722
_reflns_number_total             6864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502114
_cod_database_code               2021266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd1 0.068500(14) 0.037750(17) 0.061199(18) 0.03706(5) Uani d D 1 1 . .
O O1W 0.2374(3) 0.1658(3) 0.04233(16) 0.1854(13) Uani d DU 1 1 . .
H H1WA 0.2359(5) 0.2218(3) 0.0436(8) 0.223 Uiso d D 1 1 . .
H H1WB 0.2754(3) 0.1588(5) 0.0628(3) 0.223 Uiso d D 1 1 . .
O O1 -0.1553(4) 0.1999(5) -0.0292(2) 0.113(2) Uani d U 1 1 . .
O O2W 0.1899(3) 0.2192(3) 0.10031(14) 0.1854(13) Uani d DU 1 1 . .
H H2WA 0.2207(3) 0.2140(5) 0.1258(2) 0.223 Uiso d D 1 1 . .
H H2WB 0.1456(3) 0.2339(4) 0.1131(3) 0.223 Uiso d D 1 1 . .
O O2 -0.3197(4) 0.1191(5) -0.03372(19) 0.106(2) Uani d . 1 1 . .
O O3 -0.00511(19) 0.1181(2) 0.10530(11) 0.0322(9) Uani d . 1 1 . .
O O4 -0.0917(2) 0.0669(3) 0.17338(13) 0.0478(12) Uani d . 1 1 . .
O O5 -0.3400(9) -0.3594(8) 0.0304(4) 0.122(4) Uani d PU 0.551(5) 1 A 1
O O5A -0.2903(9) -0.4396(8) 0.0383(4) 0.093(4) Uani d PU 0.449(5) 1 A 2
O O6 -0.3311(7) -0.5038(7) 0.0342(4) 0.096(3) Uani d PU 0.551(5) 1 A 1
O O6A -0.2753(8) -0.5542(8) 0.0679(4) 0.087(4) Uani d PU 0.449(5) 1 A 2
O O7 -0.0299(3) -0.0930(2) 0.11225(13) 0.0471(12) Uani d . 1 1 B .
O O8 -0.0419(3) -0.0962(2) 0.19224(15) 0.0629(15) Uani d . 1 1 . .
O O9 0.1860(2) 0.0144(3) 0.11336(12) 0.0499(10) Uani d . 1 1 . .
O O10 0.1580(2) 0.0895(2) 0.17591(13) 0.0411(10) Uani d . 1 1 . .
O O11 0.3752(4) -0.1676(4) 0.1329(2) 0.117(2) Uani d . 1 1 . .
O O12 0.4575(6) -0.1564(6) 0.1978(3) 0.162(3) Uani d U 1 1 . .
N N1 -0.5970(6) 0.1392(6) 0.0301(4) 0.142(3) Uani d U 1 1 . .
N N2 -0.2443(3) 0.1492(3) -0.00965(17) 0.0554(15) Uani d . 1 1 . .
N N4 -0.3131(7) -0.4112(6) 0.0451(3) 0.062(3) Uani d P 0.551(5) 1 A 1
N N4A -0.2772(10) -0.4677(9) 0.0720(4) 0.075(4) Uani d PU 0.449(5) 1 A 2
N N5 0.6515(5) -0.0100(5) 0.3235(3) 0.123(3) Uani d U 1 1 . .
N N6 0.4024(4) -0.1345(4) 0.1737(3) 0.0889(17) Uani d U 1 1 . .
C C1 -0.6046(5) 0.0490(6) 0.0438(4) 0.112(3) Uani d U 1 1 . .
H H1A -0.6695 -0.0098 0.0445 0.135 Uiso calc R 1 1 . .
C C2 -0.5226(4) 0.0409(5) 0.0562(4) 0.095(3) Uani d . 1 1 . .
H H2A -0.5322 -0.0189 0.0711 0.114 Uiso calc R 1 1 . .
C C3 -0.4235(4) 0.1207(4) 0.0472(3) 0.069(2) Uani d . 1 1 . .
C C4 -0.4082(4) 0.2161(5) 0.0334(3) 0.083(2) Uani d U 1 1 . .
H H4A -0.3447 0.2766 0.0348 0.099 Uiso calc R 1 1 . .
C C5 -0.5013(6) 0.2117(6) 0.0165(4) 0.122(3) Uani d U 1 1 . .
H H5A -0.4951 0.2617 -0.0052 0.147 Uiso calc R 1 1 . .
C C6 -0.3354(3) 0.1119(3) 0.0676(2) 0.0521(16) Uani d . 1 1 . .
C C7 -0.2478(4) 0.1336(4) 0.0409(2) 0.0453(16) Uani d . 1 1 . .
C C8 -0.1663(3) 0.1250(3) 0.0601(2) 0.0398(14) Uani d . 1 1 . .
H H8A -0.1114 0.1353 0.0407 0.048 Uiso calc R 1 1 . .
C C9 -0.1674(4) 0.1008(3) 0.10866(18) 0.0392(16) Uani d . 1 1 . .
C C10 -0.2552(4) 0.0797(4) 0.1349(2) 0.0508(17) Uani d . 1 1 . .
H H10A -0.2601 0.0599 0.1668 0.061 Uiso calc R 1 1 . .
C C11 -0.3346(4) 0.0877(5) 0.1145(2) 0.064(2) Uani d . 1 1 . .
H H11A -0.3902 0.0760 0.1336 0.077 Uiso calc R 1 1 . .
C C12 -0.0827(3) 0.0922(3) 0.13013(16) 0.0328(13) Uani d . 1 1 . .
N N3 -0.5835(4) -0.7263(5) 0.1455(3) 0.177(7) Uani d PGU 0.490(5) 1 B 1
C C13 -0.4926(5) -0.7225(6) 0.1596(4) 0.175(4) Uani d PGU 0.490(5) 1 B 1
H H13A -0.4951 -0.7784 0.1754 0.210 Uiso calc PR 0.490(5) 1 B 1
C C14 -0.3980(4) -0.6353(8) 0.1501(5) 0.104(5) Uani d PGU 0.490(5) 1 B 1
H H14A -0.3373 -0.6328 0.1595 0.125 Uiso calc PR 0.490(5) 1 B 1
C C15 -0.3943(6) -0.5518(7) 0.1265(5) 0.068(4) Uani d PGU 0.490(5) 1 B 1
C C16 -0.4852(7) -0.5555(6) 0.1124(4) 0.126(4) Uani d PGU 0.490(5) 1 B 1
H H16A -0.4827 -0.4996 0.0966 0.151 Uiso calc PR 0.490(5) 1 B 1
C C17 -0.5797(6) -0.6428(6) 0.1219(4) 0.148(3) Uani d PGU 0.490(5) 1 B 1
H H17A -0.6405 -0.6452 0.1125 0.177 Uiso calc PR 0.490(5) 1 B 1
N N3A -0.4643(5) -0.7969(4) 0.1751(2) 0.111(6) Uani d PG 0.510(5) 1 B 2
C C13A -0.3728(6) -0.7419(5) 0.2005(3) 0.175(4) Uani d PG 0.510(5) 1 B 2
H H13B -0.3507 -0.7764 0.2207 0.210 Uiso calc PR 0.510(5) 1 B 2
C C14A -0.3144(6) -0.6353(5) 0.1958(4) 0.069(3) Uani d PGU 0.510(5) 1 B 2
H H14B -0.2532 -0.5985 0.2128 0.082 Uiso calc PR 0.510(5) 1 B 2
C C15A -0.3474(7) -0.5838(4) 0.1657(4) 0.069(4) Uani d PG 0.510(5) 1 B 2
C C16A -0.4389(8) -0.6388(6) 0.1402(4) 0.096(5) Uani d PGU 0.510(5) 1 B 2
H H16B -0.4610 -0.6043 0.1201 0.115 Uiso calc PR 0.510(5) 1 B 2
C C17A -0.4974(7) -0.7453(5) 0.1449(3) 0.091(5) Uani d PGU 0.510(5) 1 B 2
H H17B -0.5586 -0.7821 0.1279 0.109 Uiso calc PR 0.510(5) 1 B 2
C C18 -0.2925(6) -0.4537(6) 0.1432(4) 0.102(3) Uani d U 1 1 . .
C C19 -0.2594(6) -0.3912(7) 0.1042(3) 0.108(3) Uani d U 1 1 A .
C C20 -0.1884(4) -0.2929(5) 0.1061(2) 0.073(2) Uani d . 1 1 . .
H H20A -0.1669 -0.2532 0.0784 0.088 Uiso calc R 1 1 B .
C C21 -0.1460(3) -0.2495(3) 0.1503(2) 0.0409(15) Uani d . 1 1 B .
C C22 -0.1764(5) -0.3066(4) 0.1909(3) 0.062(2) Uani d . 1 1 . .
H H22A -0.1479 -0.2765 0.2202 0.075 Uiso calc R 1 1 B .
C C23 -0.2532(5) -0.4146(4) 0.1883(3) 0.078(2) Uani d U 1 1 B .
H H23A -0.2753 -0.4560 0.2154 0.093 Uiso calc R 1 1 . .
C C24 -0.0661(4) -0.1371(3) 0.15239(19) 0.0447(17) Uani d . 1 1 . .
C C25 0.6812(7) 0.0430(7) 0.2842(4) 0.132(4) Uani d U 1 1 . .
H H25A 0.7500 0.0811 0.2751 0.159 Uiso calc R 1 1 . .
C C26 0.5966(6) 0.0376(7) 0.2555(4) 0.115(3) Uani d U 1 1 . .
H H26A 0.6145 0.0784 0.2281 0.139 Uiso calc R 1 1 . .
C C27 0.4986(4) -0.0194(5) 0.2649(3) 0.105(3) Uani d DU 1 1 . .
C C28 0.4801(8) -0.0693(8) 0.3019(5) 0.167(4) Uani d U 1 1 . .
H H28A 0.4107 -0.1151 0.3078 0.200 Uiso calc R 1 1 . .
C C29 0.5522(8) -0.0674(8) 0.3384(5) 0.173(4) Uani d U 1 1 . .
H H29A 0.5323 -0.1010 0.3677 0.207 Uiso calc R 1 1 . .
C C30 0.4154(4) -0.0099(5) 0.2380(3) 0.083(2) Uani d DU 1 1 . .
C C31 0.3822(5) 0.0565(4) 0.2548(3) 0.079(2) Uani d U 1 1 . .
H H31A 0.4097 0.0931 0.2830 0.095 Uiso calc R 1 1 . .
C C32 0.3086(5) 0.0684(5) 0.2299(3) 0.072(2) Uani d . 1 1 . .
H H32A 0.2823 0.1078 0.2428 0.087 Uiso calc R 1 1 . .
C C33 0.2739(3) 0.0205(3) 0.18499(19) 0.0398(13) Uani d . 1 1 . .
C C34 0.3072(3) -0.0429(4) 0.1690(2) 0.0486(16) Uani d . 1 1 . .
H H34A 0.2823 -0.0768 0.1400 0.058 Uiso calc R 1 1 . .
C C35 0.3769(4) -0.0590(4) 0.1943(3) 0.071(2) Uani d . 1 1 . .
C C36 0.2022(3) 0.0431(3) 0.15579(19) 0.0362(13) Uani d . 1 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'
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'
Gd Gd -0.1653 3.9035 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Gd1 O10 . 5_554 93.18(13)
O7 Gd1 O1W . . 144.66(15)
O10 Gd1 O1W 5_554 . 87.63(14)
O7 Gd1 O3 . . 80.98(12)
O10 Gd1 O3 5_554 . 162.28(9)
O1W Gd1 O3 . . 106.84(12)
O7 Gd1 O8 . 5_554 73.97(14)
O10 Gd1 O8 5_554 5_554 78.07(13)
O1W Gd1 O8 . 5_554 140.08(15)
O3 Gd1 O8 . 5_554 84.23(13)
O7 Gd1 O4 . 5_554 144.19(13)
O10 Gd1 O4 5_554 5_554 100.35(13)
O1W Gd1 O4 . 5_554 69.52(14)
O3 Gd1 O4 . 5_554 76.11(11)
O8 Gd1 O4 5_554 5_554 76.64(15)
O7 Gd1 O9 . . 72.80(12)
O10 Gd1 O9 5_554 . 85.43(11)
O1W Gd1 O9 . . 72.05(13)
O3 Gd1 O9 . . 108.45(12)
O8 Gd1 O9 5_554 . 141.78(14)
O4 Gd1 O9 5_554 . 140.79(11)
O7 Gd1 O2W . . 116.35(12)
O10 Gd1 O2W 5_554 . 135.74(12)
O1W Gd1 O2W . . 49.04(13)
O3 Gd1 O2W . . 60.78(11)
O8 Gd1 O2W 5_554 . 139.24(16)
O4 Gd1 O2W 5_554 . 75.21(14)
O9 Gd1 O2W . . 74.04(13)
C12 O3 Gd1 . . 137.8(3)
C12 O4 Gd1 . 6 130.5(3)
C24 O7 Gd1 . . 157.4(3)
C24 O8 Gd1 . 6 140.0(3)
C36 O9 Gd1 . . 123.4(3)
C36 O10 Gd1 . 6 144.1(3)
C5 N1 C1 . . 114.1(9)
O2 N2 O1 . . 119.4(5)
O2 N2 C7 . . 123.1(4)
O1 N2 C7 . . 117.5(4)
O5 N4 O6 . . 134.0(11)
O5 N4 C19 . . 120.6(10)
O6 N4 C19 . . 103.3(8)
O5A N4A O6A . . 113.7(13)
O5A N4A C19 . . 104.0(14)
O6A N4A C19 . . 142.0(13)
C25 N5 C29 . . 125.4(10)
O11 N6 O12 . . 122.1(8)
O11 N6 C35 . . 120.7(7)
O12 N6 C35 . . 117.0(7)
C2 C1 N1 . . 122.8(6)
C1 C2 C3 . . 120.5(7)
C4 C3 C2 . . 119.7(6)
C4 C3 C6 . . 119.9(4)
C2 C3 C6 . . 117.5(6)
C3 C4 C5 . . 112.7(5)
N1 C5 C4 . . 123.9(9)
C11 C6 C7 . . 116.3(5)
C11 C6 C3 . . 120.9(5)
C7 C6 C3 . . 122.7(6)
C8 C7 C6 . . 122.5(5)
C8 C7 N2 . . 115.5(5)
C6 C7 N2 . . 121.2(5)
C7 C8 C9 . . 119.7(5)
C10 C9 C8 . . 117.1(5)
C10 C9 C12 . . 121.5(5)
C8 C9 C12 . . 121.3(4)
C11 C10 C9 . . 121.2(5)
C6 C11 C10 . . 123.0(5)
O3 C12 O4 . . 125.4(5)
O3 C12 C9 . . 117.4(4)
O4 C12 C9 . . 117.0(4)
C13 N3 C17 . . 120.0
C14 C13 N3 . . 120.0
C15 C14 C13 . . 120.0
C14 C15 C16 . . 120.0
C14 C15 C18 . . 106.5(8)
C16 C15 C18 . . 126.6(7)
C17 C16 C15 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
N3A C13A C14A . . 120.0
C13A C14A C15A . . 120.0
C14A C15A C16A . . 120.0
C14A C15A C18 . . 135.5(6)
C16A C15A C18 . . 104.1(6)
C15A C16A C17A . . 120.0
C16A C17A N3A . . 120.0
C19 C18 C23 . . 120.3(7)
C19 C18 C15 . . 104.8(8)
C23 C18 C15 . . 132.3(8)
C19 C18 C15A . . 146.5(8)
C23 C18 C15A . . 90.5(7)
C15 C18 C15A . . 52.3(6)
C20 C19 C18 . . 123.3(8)
C20 C19 N4A . . 132.1(9)
C18 C19 N4A . . 95.7(9)
C20 C19 N4 . . 105.6(7)
C18 C19 N4 . . 130.1(6)
N4A C19 N4 . . 51.3(8)
C19 C20 C21 . . 118.9(7)
C22 C21 C20 . . 121.2(4)
C22 C21 C24 . . 120.2(5)
C20 C21 C24 . . 118.6(5)
C21 C22 C23 . . 119.5(6)
C18 C23 C22 . . 116.8(7)
O8 C24 O7 . . 126.3(4)
O8 C24 C21 . . 117.5(4)
O7 C24 C21 . . 116.2(4)
N5 C25 C26 . . 114.1(8)
C27 C26 C25 . . 125.6(10)
C28 C27 C26 . . 114.1(9)
C28 C27 C30 . . 122.0(8)
C26 C27 C30 . . 123.0(8)
C27 C28 C29 . . 129.3(10)
N5 C29 C28 . . 111.0(11)
C35 C30 C31 . . 118.1(6)
C35 C30 C27 . . 121.8(7)
C31 C30 C27 . . 119.9(6)
C32 C31 C30 . . 120.7(6)
C31 C32 C33 . . 119.7(7)
C34 C33 C32 . . 118.8(5)
C34 C33 C36 . . 122.1(5)
C32 C33 C36 . . 119.2(5)
C33 C34 C35 . . 122.1(6)
C34 C35 C30 . . 120.4(6)
C34 C35 N6 . . 116.2(6)
C30 C35 N6 . . 123.3(6)
O9 C36 O10 . . 122.1(5)
O9 C36 C33 . . 118.3(5)
O10 C36 C33 . . 119.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 O7 . 2.270(3)
Gd1 O10 5_554 2.288(3)
Gd1 O1W . 2.346(3)
Gd1 O3 . 2.347(3)
Gd1 O8 5_554 2.361(3)
Gd1 O4 5_554 2.374(4)
Gd1 O9 . 2.440(4)
Gd1 O2W . 2.635(4)
O1 N2 . 1.280(6)
O2 N2 . 1.192(6)
O3 C12 . 1.237(5)
O4 C12 . 1.254(6)
O4 Gd1 6 2.375(4)
O5 N4 . 1.116(17)
O5A N4A . 1.089(18)
O6 N4 . 1.309(14)
O6A N4A . 1.314(19)
O7 C24 . 1.277(6)
O8 C24 . 1.235(6)
O8 Gd1 6 2.361(3)
O9 C36 . 1.243(6)
O10 C36 . 1.304(6)
O10 Gd1 6 2.288(3)
O11 N6 . 1.229(9)
O12 N6 . 1.231(11)
N1 C5 . 1.349(10)
N1 C1 . 1.351(14)
N2 C7 . 1.430(7)
N4 C19 . 1.794(13)
N4A C19 . 1.374(16)
N5 C25 . 1.295(14)
N5 C29 . 1.358(13)
N6 C35 . 1.478(9)
C1 C2 . 1.339(11)
C2 C3 . 1.386(7)
C3 C4 . 1.383(9)
C3 C6 . 1.503(8)
C4 C5 . 1.441(12)
C6 C11 . 1.364(9)
C6 C7 . 1.396(7)
C7 C8 . 1.396(8)
C8 C9 . 1.404(8)
C9 C10 . 1.397(7)
C9 C12 . 1.466(8)
C10 C11 . 1.376(9)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.568(10)
C16 C17 . 1.3900
N3A C13A . 1.3900
N3A C17A . 1.3900
C13A C14A . 1.3900
C14A C15A . 1.3900
C15A C16A . 1.3900
C15A C18 . 1.805(11)
C16A C17A . 1.3900
C18 C19 . 1.360(13)
C18 C23 . 1.389(12)
C19 C20 . 1.316(9)
C20 C21 . 1.394(8)
C21 C22 . 1.354(8)
C21 C24 . 1.501(6)
C22 C23 . 1.443(7)
C25 C26 . 1.468(15)
C26 C27 . 1.304(10)
C27 C28 . 1.222(14)
C27 C30 . 1.521(9)
C28 C29 . 1.475(18)
C30 C35 . 1.393(10)
C30 C31 . 1.397(11)
C31 C32 . 1.390(11)
C32 C33 . 1.410(8)
C33 C34 . 1.349(8)
C33 C36 . 1.515(7)
C34 C35 . 1.379(9)
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_site_symmetry_1
_geom_torsion
O7 Gd1 O3 C12 . -23.1(4)
O10 Gd1 O3 C12 5_554 48.7(7)
O1W Gd1 O3 C12 . -167.6(4)
O8 Gd1 O3 C12 5_554 51.6(5)
O4 Gd1 O3 C12 5_554 129.2(5)
O9 Gd1 O3 C12 . -91.4(4)
O2W Gd1 O3 C12 . -150.2(5)
O10 Gd1 O7 C24 5_554 145.6(11)
O1W Gd1 O7 C24 . 55.3(12)
O3 Gd1 O7 C24 . -51.2(11)
O8 Gd1 O7 C24 5_554 -137.7(11)
O4 Gd1 O7 C24 5_554 -101.7(11)
O9 Gd1 O7 C24 . 61.4(11)
O2W Gd1 O7 C24 . -0.2(11)
O7 Gd1 O9 C36 . -74.8(3)
O10 Gd1 O9 C36 5_554 -169.6(3)
O1W Gd1 O9 C36 . 101.4(3)
O3 Gd1 O9 C36 . -0.9(3)
O8 Gd1 O9 C36 5_554 -105.5(3)
O4 Gd1 O9 C36 5_554 89.6(3)
O2W Gd1 O9 C36 . 50.1(3)
C5 N1 C1 C2 . 18.7(16)
N1 C1 C2 C3 . -12.3(16)
C1 C2 C3 C4 . 11.9(14)
C1 C2 C3 C6 . 172.5(9)
C2 C3 C4 C5 . -17.5(12)
C6 C3 C4 C5 . -177.6(8)
C1 N1 C5 C4 . -26.6(16)
C3 C4 C5 N1 . 26.4(14)
C4 C3 C6 C11 . 111.1(8)
C2 C3 C6 C11 . -49.4(9)
C4 C3 C6 C7 . -64.9(9)
C2 C3 C6 C7 . 134.5(7)
C11 C6 C7 C8 . 3.9(7)
C3 C6 C7 C8 . -179.9(5)
C11 C6 C7 N2 . 173.4(5)
C3 C6 C7 N2 . -10.4(8)
O2 N2 C7 C8 . 149.6(6)
O1 N2 C7 C8 . -31.8(8)
O2 N2 C7 C6 . -20.5(9)
O1 N2 C7 C6 . 158.1(6)
C6 C7 C8 C9 . -4.6(7)
N2 C7 C8 C9 . -174.6(4)
C7 C8 C9 C10 . 4.1(7)
C7 C8 C9 C12 . -179.4(4)
C8 C9 C10 C11 . -3.3(7)
C12 C9 C10 C11 . -179.8(5)
C7 C6 C11 C10 . -3.0(8)
C3 C6 C11 C10 . -179.3(5)
C9 C10 C11 C6 . 2.9(9)
Gd1 O3 C12 O4 . 82.7(6)
Gd1 O3 C12 C9 . -103.4(5)
Gd1 O4 C12 O3 6 5.2(7)
Gd1 O4 C12 C9 6 -168.8(3)
C10 C9 C12 O3 . -175.8(4)
C8 C9 C12 O3 . 7.9(6)
C10 C9 C12 O4 . -1.4(6)
C8 C9 C12 O4 . -177.7(4)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . 152.6(7)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . -146.7(9)
C15 C16 C17 N3 . 0.0
C13 N3 C17 C16 . 0.0
C17A N3A C13A C14A . 0.0
N3A C13A C14A C15A . 0.0
C13A C14A C15A C16A . 0.0
C13A C14A C15A C18 . -171.1(9)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . 173.6(6)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C14 C15 C18 C19 . 145.6(7)
C16 C15 C18 C19 . -64.1(11)
C14 C15 C18 C23 . -53.2(13)
C16 C15 C18 C23 . 97.1(14)
C14 C15 C18 C15A . -6.9(6)
C16 C15 C18 C15A . 143.4(10)
C14A C15A C18 C19 . 115.3(15)
C16A C15A C18 C19 . -56.7(17)
C14A C15A C18 C23 . -42.8(10)
C16A C15A C18 C23 . 145.2(6)
C14A C15A C18 C15 . 169.6(11)
C16A C15A C18 C15 . -2.5(7)
C23 C18 C19 C20 . 1.5(17)
C15 C18 C19 C20 . 165.5(10)
C15A C18 C19 C20 . -152.9(12)
C23 C18 C19 N4A . 152.1(11)
C15 C18 C19 N4A . -43.9(11)
C15A C18 C19 N4A . -2.3(19)
C23 C18 C19 N4 . -165.4(9)
C15 C18 C19 N4 . -1.4(15)
C15A C18 C19 N4 . 40(2)
O5A N4A C19 C20 . -60.3(19)
O6A N4A C19 C20 . 112.3(18)
O5A N4A C19 C18 . 153.2(12)
O6A N4A C19 C18 . -34(2)
O5A N4A C19 N4 . 14.7(9)
O6A N4A C19 N4 . -173(2)
O5 N4 C19 C20 . -50.4(12)
O6 N4 C19 C20 . 143.6(9)
O5 N4 C19 C18 . 118.3(13)
O6 N4 C19 C18 . -47.7(14)
O5 N4 C19 N4A . 177.7(13)
O6 N4 C19 N4A . 11.7(9)
C18 C19 C20 C21 . -1.3(15)
N4A C19 C20 C21 . -140.2(13)
N4 C19 C20 C21 . 168.3(7)
C19 C20 C21 C22 . 0.2(11)
C19 C20 C21 C24 . -179.2(8)
C20 C21 C22 C23 . 0.6(10)
C24 C21 C22 C23 . -179.9(6)
C19 C18 C23 C22 . -0.5(14)
C15 C18 C23 C22 . -159.4(11)
C15A C18 C23 C22 . 165.7(7)
C21 C22 C23 C18 . -0.5(11)
Gd1 O8 C24 O7 6 22.5(12)
Gd1 O8 C24 C21 6 -157.3(5)
Gd1 O7 C24 O8 . -0.7(16)
Gd1 O7 C24 C21 . 179.2(7)
C22 C21 C24 O8 . -11.0(9)
C20 C21 C24 O8 . 168.4(6)
C22 C21 C24 O7 . 169.1(6)
C20 C21 C24 O7 . -11.4(9)
C29 N5 C25 C26 . 0.5(16)
N5 C25 C26 C27 . -4.5(16)
C25 C26 C27 C28 . 1.6(16)
C25 C26 C27 C30 . 170.7(9)
C26 C27 C28 C29 . 6(2)
C30 C27 C28 C29 . -163.7(12)
C25 N5 C29 C28 . 4.9(17)
C27 C28 C29 N5 . -9(2)
C28 C27 C30 C35 . -108.7(11)
C26 C27 C30 C35 . 83.0(10)
C28 C27 C30 C31 . 77.0(11)
C26 C27 C30 C31 . -91.2(11)
C35 C30 C31 C32 . 3.6(8)
C27 C30 C31 C32 . 178.0(6)
C30 C31 C32 C33 . -5.9(8)
C31 C32 C33 C34 . 5.3(7)
C31 C32 C33 C36 . -173.6(5)
C32 C33 C34 C35 . -2.6(7)
C36 C33 C34 C35 . 176.3(4)
C33 C34 C35 C30 . 0.4(8)
C33 C34 C35 N6 . 177.0(4)
C31 C30 C35 C34 . -0.8(8)
C27 C30 C35 C34 . -175.1(5)
C31 C30 C35 N6 . -177.2(5)
C27 C30 C35 N6 . 8.5(8)
O11 N6 C35 C34 . 11.1(8)
O12 N6 C35 C34 . -173.9(6)
O11 N6 C35 C30 . -172.4(5)
O12 N6 C35 C30 . 2.6(8)
Gd1 O9 C36 O10 . -0.8(5)
Gd1 O9 C36 C33 . 177.8(2)
Gd1 O10 C36 O9 6 104.2(6)
Gd1 O10 C36 C33 6 -74.3(5)
C34 C33 C36 O9 . -10.7(6)
C32 C33 C36 O9 . 168.2(4)
C34 C33 C36 O10 . 167.9(4)
C32 C33 C36 O10 . -13.2(6)

_cod_database_fobs_code 2021266
