#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021265.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_2021265
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           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                   14.9855(8)
_cell_length_b                   14.9855(8)
_cell_length_c                   27.949(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9846
_cell_measurement_theta_min      2.6913
_cell_volume                     5435.5(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40707
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  0.7952
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.692
_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          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.859
_refine_ls_abs_structure_details
;
Flack (1983), 3245 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+2.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5967
_reflns_number_total             6882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502113
_cod_database_code               2021265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.040102(7) -0.028087(7) 0.181986(9) 0.03709(3) Uani d D 1 1 . .
O O1W 0.1623(3) -0.0715(2) 0.20742(13) 0.1912(6) Uani d DU 1 1 . .
H H1WA 0.2228(3) -0.0193(4) 0.2058(3) 0.229 Uiso d D 1 1 . .
H H1WB 0.1586(6) -0.1208(3) 0.1910(2) 0.229 Uiso d D 1 1 . .
O O1 0.1949(2) 0.3567(2) 0.27096(12) 0.1164(10) Uani d U 1 1 . .
O O2W 0.2239(3) 0.03791(19) 0.14059(11) 0.1912(6) Uani d DU 1 1 . .
H H2WA 0.2274(7) 0.0782(3) 0.11473(16) 0.229 Uiso d D 1 1 . .
H H2WB 0.2138(3) -0.0196(2) 0.1259(2) 0.229 Uiso d D 1 1 . .
O O2 0.1224(2) 0.44475(18) 0.27673(9) 0.1022(9) Uani d . 1 1 . .
O O3 0.11424(13) 0.12171(11) 0.13725(6) 0.0464(6) Uani d . 1 1 . .
O O4 0.06234(13) 0.15995(14) 0.06977(7) 0.0570(6) Uani d . 1 1 . .
O O5 -0.4987(4) -0.1775(4) 0.20613(19) 0.142(2) Uani d PU 0.722(3) 1 A 1
O O5A -0.5496(5) -0.2730(6) 0.1778(3) 0.080(2) Uani d PU 0.278(3) 1 A 2
O O6 -0.3647(5) -0.0325(7) 0.2121(3) 0.231(4) Uani d P 0.722(3) 1 A 1
O O6A -0.4190(11) -0.1429(11) 0.2065(5) 0.139(5) Uani d PU 0.278(3) 1 A 2
O O7 -0.09520(12) -0.06419(13) 0.13139(7) 0.0541(6) Uani d . 1 1 B .
O O8 -0.09544(13) -0.05415(16) 0.05171(8) 0.0597(7) Uani d . 1 1 . .
O O9 0.01913(14) -0.16740(12) 0.13049(6) 0.0551(6) Uani d . 1 1 . .
O O10 0.08975(13) -0.06888(11) 0.06643(7) 0.0477(6) Uani d . 1 1 . .
O O11 -0.1713(3) -0.5386(2) 0.10879(14) 0.1236(15) Uani d . 1 1 . .
O O12 -0.1548(3) -0.6097(3) 0.05015(18) 0.1599(13) Uani d U 1 1 . .
N N1 0.1440(2) 0.7383(2) 0.21466(17) 0.1187(15) Uani d U 1 1 . .
N N2 0.15007(19) 0.39778(17) 0.25261(10) 0.0634(8) Uani d . 1 1 . .
N N4 -0.4241(3) -0.1097(3) 0.1919(2) 0.0945(16) Uani d PU 0.722(3) 1 A 1
N N4A -0.4650(5) -0.1935(6) 0.1730(3) 0.052(2) Uani d PU 0.278(3) 1 A 2
N N5 -0.0132(3) -0.6646(2) -0.07648(16) 0.1090(15) Uani d U 1 1 . .
N N6 -0.1354(2) -0.53544(18) 0.07231(15) 0.0956(12) Uani d U 1 1 . .
C C1 0.2212(3) 0.7177(3) 0.2214(2) 0.1138(18) Uani d U 1 1 . .
H H1A 0.2825 0.7690 0.2346 0.137 Uiso calc R 1 1 . .
C C2 0.2142(3) 0.6248(3) 0.20991(18) 0.0922(15) Uani d . 1 1 . .
H H2A 0.2709 0.6157 0.2128 0.111 Uiso calc R 1 1 . .
C C3 0.1218(2) 0.54684(18) 0.19416(14) 0.0671(11) Uani d . 1 1 . .
C C4 0.0407(2) 0.5657(2) 0.18827(18) 0.0900(14) Uani d . 1 1 . .
H H4A -0.0230 0.5135 0.1777 0.108 Uiso calc R 1 1 . .
C C5 0.0540(3) 0.6575(2) 0.1977(2) 0.0998(15) Uani d U 1 1 . .
H H5A -0.0011 0.6683 0.1924 0.120 Uiso calc R 1 1 . .
C C6 0.11050(19) 0.44781(16) 0.17655(13) 0.0576(9) Uani d . 1 1 . .
C C7 0.13044(19) 0.38139(18) 0.20214(10) 0.0475(8) Uani d . 1 1 . .
C C8 0.12446(18) 0.29407(17) 0.18264(11) 0.0469(7) Uani d . 1 1 . .
H H8A 0.1393 0.2519 0.2015 0.056 Uiso calc R 1 1 . .
C C9 0.09604(19) 0.26827(18) 0.13445(9) 0.0445(8) Uani d . 1 1 . .
C C10 0.0743(2) 0.33397(19) 0.10926(11) 0.0574(9) Uani d . 1 1 . .
H H10A 0.0513 0.3165 0.0779 0.069 Uiso calc R 1 1 . .
C C11 0.0844(2) 0.42294(19) 0.12722(13) 0.0675(10) Uani d . 1 1 . .
H H11A 0.0743 0.4673 0.1076 0.081 Uiso calc R 1 1 . .
C C12 0.08928(16) 0.17657(17) 0.11325(9) 0.0412(7) Uani d . 1 1 . .
N N3 -0.7262(2) -0.1352(3) 0.10304(19) 0.176(3) Uani d PGU 0.505(3) 1 B 1
C C13 -0.7260(3) -0.2206(4) 0.0839(3) 0.174(3) Uani d PGU 0.505(3) 1 B 1
H H13A -0.7840 -0.2710 0.0680 0.209 Uiso calc PR 0.505(3) 1 B 1
C C14 -0.6392(4) -0.2308(5) 0.0883(3) 0.142(3) Uani d PGU 0.505(3) 1 B 1
H H14A -0.6390 -0.2880 0.0755 0.170 Uiso calc PR 0.505(3) 1 B 1
C C15 -0.5525(3) -0.1555(5) 0.1120(3) 0.079(2) Uani d PGU 0.505(3) 1 B 1
C C16 -0.5527(3) -0.0700(5) 0.1312(3) 0.099(2) Uani d PGU 0.505(3) 1 B 1
H H16A -0.4947 -0.0197 0.1470 0.118 Uiso calc PR 0.505(3) 1 B 1
C C17 -0.6395(3) -0.0599(4) 0.1267(3) 0.232(5) Uani d PGU 0.505(3) 1 B 1
H H17A -0.6397 -0.0027 0.1395 0.278 Uiso calc PR 0.505(3) 1 B 1
N N3A -0.7937(3) -0.3206(3) 0.06936(16) 0.129(3) Uani d PGU 0.495(3) 1 B 2
C C13A -0.7395(3) -0.3589(4) 0.04454(19) 0.142(4) Uani d PGU 0.495(3) 1 B 2
H H13B -0.7742 -0.4146 0.0239 0.171 Uiso calc PR 0.495(3) 1 B 2
C C14A -0.6336(3) -0.3138(5) 0.0505(2) 0.111(3) Uani d PGU 0.495(3) 1 B 2
H H14B -0.5974 -0.3394 0.0339 0.133 Uiso calc PR 0.495(3) 1 B 2
C C15A -0.5818(3) -0.2306(5) 0.0813(3) 0.079(2) Uani d PGU 0.495(3) 1 B 2
C C16A -0.6359(3) -0.1924(5) 0.1062(3) 0.129(3) Uani d PGU 0.495(3) 1 B 2
H H16B -0.6013 -0.1367 0.1268 0.154 Uiso calc PR 0.495(3) 1 B 2
C C17A -0.7419(3) -0.2374(4) 0.1002(2) 0.114(3) Uani d PGU 0.495(3) 1 B 2
H H17B -0.7781 -0.2118 0.1168 0.137 Uiso calc PR 0.495(3) 1 B 2
C C18 -0.4549(3) -0.1561(3) 0.09897(19) 0.0989(11) Uani d U 1 1 . .
C C19 -0.3963(3) -0.1347(3) 0.1367(2) 0.1100(14) Uani d U 1 1 A .
C C20 -0.29374(19) -0.1059(2) 0.13587(12) 0.0714(10) Uani d . 1 1 . .
H H20A -0.2554 -0.0884 0.1640 0.086 Uiso calc R 1 1 B .
C C21 -0.24945(16) -0.10365(17) 0.09305(10) 0.0435(7) Uani d . 1 1 B .
C C22 -0.30642(19) -0.1300(2) 0.05204(13) 0.0633(11) Uani d . 1 1 . .
H H22A -0.2758 -0.1275 0.0227 0.076 Uiso calc R 1 1 B .
C C23 -0.4104(2) -0.1606(3) 0.05439(15) 0.0901(14) Uani d . 1 1 B .
H H23A -0.4510 -0.1840 0.0270 0.108 Uiso calc R 1 1 . .
C C24 -0.13814(16) -0.07188(18) 0.09198(10) 0.0460(8) Uani d . 1 1 . .
C C25 0.0356(4) -0.6354(3) -0.0379(2) 0.132(2) Uani d U 1 1 . .
H H25A 0.0738 -0.6646 -0.0269 0.159 Uiso calc R 1 1 . .
C C26 0.0315(4) -0.5595(3) -0.0121(2) 0.1244(18) Uani d U 1 1 . .
H H26A 0.0719 -0.5383 0.0154 0.149 Uiso calc R 1 1 . .
C C27 -0.0190(3) -0.5141(3) -0.02023(17) 0.1039(14) Uani d U 1 1 . .
C C28 -0.0721(4) -0.5468(4) -0.0603(3) 0.165(2) Uani d U 1 1 . .
H H28A -0.1162 -0.5221 -0.0680 0.198 Uiso calc R 1 1 . .
C C29 -0.0663(5) -0.6210(5) -0.0942(3) 0.177(3) Uani d U 1 1 . .
H H29A -0.0962 -0.6356 -0.1245 0.213 Uiso calc R 1 1 . .
C C30 -0.0117(2) -0.4243(2) 0.00694(15) 0.0906(13) Uani d . 1 1 . .
C C31 0.0520(3) -0.3247(3) -0.01220(15) 0.0899(14) Uani d . 1 1 . .
H H31A 0.0821 -0.3171 -0.0421 0.108 Uiso calc R 1 1 . .
C C32 0.0694(2) -0.2388(2) 0.01333(12) 0.0663(10) Uani d . 1 1 . .
H H32A 0.1126 -0.1733 0.0011 0.080 Uiso calc R 1 1 . .
C C33 0.02133(18) -0.25119(17) 0.05824(10) 0.0456(8) Uani d . 1 1 . .
C C34 -0.0439(2) -0.34661(19) 0.07592(12) 0.0571(9) Uani d . 1 1 . .
H H34A -0.0763 -0.3544 0.1053 0.069 Uiso calc R 1 1 . .
C C35 -0.0614(2) -0.4318(2) 0.04955(16) 0.0785(13) Uani d . 1 1 . .
C C36 0.04448(17) -0.15522(17) 0.08727(10) 0.0463(8) 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 90.81(6)
O7 Gd1 O3 . . 80.52(6)
O10 Gd1 O3 5 . 161.73(7)
O7 Gd1 O1W . . 147.21(10)
O10 Gd1 O1W 5 . 84.09(8)
O3 Gd1 O1W . . 111.80(8)
O7 Gd1 O8 . 5 73.62(8)
O10 Gd1 O8 5 5 77.37(8)
O3 Gd1 O8 . 5 84.74(8)
O1W Gd1 O8 . 5 135.64(10)
O7 Gd1 O4 . 5 143.39(7)
O10 Gd1 O4 5 5 102.01(7)
O3 Gd1 O4 . 5 76.82(7)
O1W Gd1 O4 . 5 68.98(8)
O8 Gd1 O4 5 5 75.98(7)
O7 Gd1 O9 . . 73.34(7)
O10 Gd1 O9 5 . 84.58(6)
O3 Gd1 O9 . . 107.92(6)
O1W Gd1 O9 . . 73.94(9)
O8 Gd1 O9 5 . 141.85(7)
O4 Gd1 O9 5 . 141.28(6)
O7 Gd1 O2W . . 116.30(9)
O10 Gd1 O2W 5 . 137.77(8)
O3 Gd1 O2W . . 60.11(9)
O1W Gd1 O2W . . 55.31(11)
O8 Gd1 O2W 5 . 138.94(9)
O4 Gd1 O2W 5 . 75.84(7)
O9 Gd1 O2W . . 74.23(7)
C12 O3 Gd1 . . 140.34(14)
C12 O4 Gd1 . 6_554 129.2(2)
C24 O7 Gd1 . . 156.00(17)
C24 O8 Gd1 . 6_554 141.20(16)
C36 O9 Gd1 . . 123.25(15)
C36 O10 Gd1 . 6_554 144.66(17)
C1 N1 C5 . . 115.0(3)
O2 N2 O1 . . 120.0(3)
O2 N2 C7 . . 123.7(3)
O1 N2 C7 . . 116.2(3)
O5 N4 O6 . . 128.4(7)
O5 N4 C19 . . 111.2(5)
O6 N4 C19 . . 120.1(5)
O6A N4A O5A . . 121.4(10)
O6A N4A C19 . . 99.3(8)
O5A N4A C19 . . 139.4(7)
C25 N5 C29 . . 122.0(5)
O11 N6 O12 . . 122.8(3)
O11 N6 C35 . . 120.1(3)
O12 N6 C35 . . 117.0(4)
N1 C1 C2 . . 123.7(4)
C3 C2 C1 . . 118.2(4)
C2 C3 C4 . . 118.7(3)
C2 C3 C6 . . 121.4(3)
C4 C3 C6 . . 119.2(3)
C5 C4 C3 . . 119.9(3)
C4 C5 N1 . . 124.3(4)
C7 C6 C11 . . 116.3(3)
C7 C6 C3 . . 126.3(3)
C11 C6 C3 . . 117.2(3)
C6 C7 C8 . . 123.2(3)
C6 C7 N2 . . 119.2(3)
C8 C7 N2 . . 117.4(3)
C7 C8 C9 . . 120.4(3)
C10 C9 C8 . . 116.2(3)
C10 C9 C12 . . 122.6(2)
C8 C9 C12 . . 121.2(3)
C11 C10 C9 . . 124.2(3)
C10 C11 C6 . . 119.5(3)
O3 C12 O4 . . 123.7(3)
O3 C12 C9 . . 119.9(2)
O4 C12 C9 . . 116.3(3)
C13 N3 C17 . . 120.0
N3 C13 C14 . . 120.0
C15 C14 C13 . . 120.0
C14 C15 C16 . . 120.0
C14 C15 C18 . . 113.2(4)
C16 C15 C18 . . 123.1(4)
C15 C16 C17 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
C14A C13A N3A . . 120.0
C13A C14A C15A . . 120.0
C14A C15A C16A . . 120.0
C14A C15A C18 . . 134.2(4)
C16A C15A C18 . . 105.8(4)
C17A C16A C15A . . 120.0
C16A C17A N3A . . 120.0
C19 C18 C23 . . 116.3(4)
C19 C18 C15 . . 109.8(5)
C23 C18 C15 . . 133.3(5)
C19 C18 C15A . . 141.0(5)
C23 C18 C15A . . 96.3(4)
C15 C18 C15A . . 46.9(4)
C18 C19 C20 . . 125.0(5)
C18 C19 N4A . . 103.8(4)
C20 C19 N4A . . 124.4(5)
C18 C19 N4 . . 125.6(4)
C20 C19 N4 . . 107.9(4)
N4A C19 N4 . . 44.9(4)
C21 C20 C19 . . 118.5(3)
C20 C21 C22 . . 120.3(2)
C20 C21 C24 . . 118.7(2)
C22 C21 C24 . . 121.0(3)
C21 C22 C23 . . 119.5(3)
C22 C23 C18 . . 119.9(4)
O7 C24 O8 . . 125.8(2)
O7 C24 C21 . . 117.0(2)
O8 C24 C21 . . 117.2(2)
N5 C25 C26 . . 118.8(6)
C27 C26 C25 . . 129.6(5)
C26 C27 C28 . . 111.4(5)
C26 C27 C30 . . 126.6(4)
C28 C27 C30 . . 121.5(5)
C27 C28 C29 . . 124.4(7)
N5 C29 C28 . . 113.2(7)
C35 C30 C31 . . 117.7(3)
C35 C30 C27 . . 124.7(3)
C31 C30 C27 . . 117.6(4)
C32 C31 C30 . . 120.2(4)
C31 C32 C33 . . 119.5(3)
C34 C33 C32 . . 120.8(3)
C34 C33 C36 . . 120.1(3)
C32 C33 C36 . . 119.1(2)
C33 C34 C35 . . 118.9(3)
C30 C35 C34 . . 122.7(3)
C30 C35 N6 . . 122.1(3)
C34 C35 N6 . . 115.1(3)
O9 C36 O10 . . 124.2(2)
O9 C36 C33 . . 117.7(2)
O10 C36 C33 . . 118.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 O7 . 2.3037(19)
Gd1 O10 5 2.3109(19)
Gd1 O3 . 2.3113(15)
Gd1 O1W . 2.339(4)
Gd1 O8 5 2.3620(18)
Gd1 O4 5 2.389(2)
Gd1 O9 . 2.4233(18)
Gd1 O2W . 2.679(4)
O1 N2 . 1.228(5)
O2 N2 . 1.189(4)
O3 C12 . 1.254(3)
O4 C12 . 1.265(3)
O4 Gd1 6_554 2.389(2)
O5 N4 . 1.142(6)
O5A N4A . 1.239(9)
O6 N4 . 1.192(9)
O6A N4A . 1.183(16)
O7 C24 . 1.251(3)
O8 C24 . 1.256(3)
O8 Gd1 6_554 2.3620(18)
O9 C36 . 1.252(3)
O10 C36 . 1.263(3)
O10 Gd1 6_554 2.3108(19)
O11 N6 . 1.143(6)
O12 N6 . 1.175(6)
N1 C1 . 1.352(6)
N1 C5 . 1.370(4)
N2 C7 . 1.437(4)
N4 C19 . 1.688(8)
N4A C19 . 1.400(8)
N5 C25 . 1.252(7)
N5 C29 . 1.351(10)
N6 C35 . 1.524(4)
C1 C2 . 1.380(6)
C2 C3 . 1.363(4)
C3 C4 . 1.389(5)
C3 C6 . 1.491(4)
C4 C5 . 1.313(5)
C6 C7 . 1.374(4)
C6 C11 . 1.431(5)
C7 C8 . 1.378(4)
C8 C9 . 1.407(4)
C9 C10 . 1.375(4)
C9 C12 . 1.453(4)
C10 C11 . 1.361(4)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.511(6)
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 . 1.727(5)
C16A C17A . 1.3900
C18 C19 . 1.305(7)
C18 C23 . 1.431(7)
C19 C20 . 1.373(5)
C20 C21 . 1.361(4)
C21 C22 . 1.364(4)
C21 C24 . 1.489(3)
C22 C23 . 1.388(4)
C25 C26 . 1.373(8)
C26 C27 . 1.266(8)
C27 C28 . 1.318(8)
C27 C30 . 1.502(6)
C28 C29 . 1.498(11)
C30 C35 . 1.379(6)
C30 C31 . 1.414(5)
C31 C32 . 1.377(5)
C32 C33 . 1.413(4)
C33 C34 . 1.359(3)
C33 C36 . 1.532(4)
C34 C35 . 1.381(5)
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 . 26.5(3)
O10 Gd1 O3 C12 5 -36.1(4)
O1W Gd1 O3 C12 . 174.8(3)
O8 Gd1 O3 C12 5 -47.7(3)
O4 Gd1 O3 C12 5 -124.6(3)
O9 Gd1 O3 C12 . 95.4(3)
O2W Gd1 O3 C12 . 154.4(3)
O10 Gd1 O7 C24 5 -146.7(5)
O3 Gd1 O7 C24 . 49.5(5)
O1W Gd1 O7 C24 . -66.4(5)
O8 Gd1 O7 C24 5 136.7(5)
O4 Gd1 O7 C24 5 101.7(5)
O9 Gd1 O7 C24 . -62.6(5)
O2W Gd1 O7 C24 . -0.3(5)
O7 Gd1 O9 C36 . 73.1(2)
O10 Gd1 O9 C36 5 165.5(2)
O3 Gd1 O9 C36 . -0.8(2)
O1W Gd1 O9 C36 . -109.1(2)
O8 Gd1 O9 C36 5 104.0(2)
O4 Gd1 O9 C36 5 -92.0(2)
O2W Gd1 O9 C36 . -51.4(2)
C5 N1 C1 C2 . 3.5(8)
N1 C1 C2 C3 . -5.1(8)
C1 C2 C3 C4 . 3.0(7)
C1 C2 C3 C6 . 174.0(4)
C2 C3 C4 C5 . 0.2(7)
C6 C3 C4 C5 . -170.9(4)
C3 C4 C5 N1 . -1.9(8)
C1 N1 C5 C4 . 0.1(8)
C2 C3 C6 C7 . 59.3(5)
C4 C3 C6 C7 . -129.7(4)
C2 C3 C6 C11 . -115.3(4)
C4 C3 C6 C11 . 55.6(4)
C11 C6 C7 C8 . -1.1(4)
C3 C6 C7 C8 . -175.8(3)
C11 C6 C7 N2 . -175.7(2)
C3 C6 C7 N2 . 9.6(4)
O2 N2 C7 C6 . 22.5(3)
O1 N2 C7 C6 . -160.2(2)
O2 N2 C7 C8 . -152.3(2)
O1 N2 C7 C8 . 25.0(3)
C6 C7 C8 C9 . -0.5(4)
N2 C7 C8 C9 . 174.1(2)
C7 C8 C9 C10 . -0.7(3)
C7 C8 C9 C12 . -180.0(2)
C8 C9 C10 C11 . 3.8(4)
C12 C9 C10 C11 . -176.8(3)
C9 C10 C11 C6 . -5.7(4)
C7 C6 C11 C10 . 4.1(4)
C3 C6 C11 C10 . 179.2(3)
Gd1 O3 C12 O4 . -84.6(3)
Gd1 O3 C12 C9 . 99.0(2)
Gd1 O4 C12 O3 6_554 -8.5(3)
Gd1 O4 C12 C9 6_554 168.03(15)
C10 C9 C12 O3 . 176.9(2)
C8 C9 C12 O3 . -3.8(3)
C10 C9 C12 O4 . 0.2(3)
C8 C9 C12 O4 . 179.5(2)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . -159.2(4)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . 157.0(5)
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 . 178.9(6)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . -179.2(4)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C14 C15 C18 C19 . -143.1(4)
C16 C15 C18 C19 . 58.5(6)
C14 C15 C18 C23 . 47.2(7)
C16 C15 C18 C23 . -111.2(6)
C14 C15 C18 C15A . -0.3(5)
C16 C15 C18 C15A . -158.8(7)
C14A C15A C18 C19 . -114.1(8)
C16A C15A C18 C19 . 64.9(8)
C14A C15A C18 C23 . 33.5(6)
C16A C15A C18 C23 . -147.5(3)
C14A C15A C18 C15 . -179.2(8)
C16A C15A C18 C15 . -0.2(5)
C23 C18 C19 C20 . 7.3(7)
C15 C18 C19 C20 . -164.4(5)
C15A C18 C19 C20 . 150.9(6)
C23 C18 C19 N4A . -144.6(6)
C15 C18 C19 N4A . 43.7(7)
C15A C18 C19 N4A . -1.0(10)
C23 C18 C19 N4 . 171.6(4)
C15 C18 C19 N4 . -0.1(6)
C15A C18 C19 N4 . -44.8(10)
O6A N4A C19 C18 . -154.0(11)
O5A N4A C19 C18 . 25.4(16)
O6A N4A C19 C20 . 53.8(13)
O5A N4A C19 C20 . -126.8(13)
O6A N4A C19 N4 . -27.0(10)
O5A N4A C19 N4 . 152.5(17)
O5 N4 C19 C18 . 59.3(7)
O6 N4 C19 C18 . -126.0(8)
O5 N4 C19 C20 . -134.2(5)
O6 N4 C19 C20 . 40.5(9)
O5 N4 C19 N4A . -13.0(7)
O6 N4 C19 N4A . 161.7(10)
C18 C19 C20 C21 . -3.2(7)
N4A C19 C20 C21 . 143.2(6)
N4 C19 C20 C21 . -169.8(3)
C19 C20 C21 C22 . -0.3(5)
C19 C20 C21 C24 . 179.7(3)
C20 C21 C22 C23 . -0.9(5)
C24 C21 C22 C23 . 179.1(3)
C21 C22 C23 C18 . 5.2(6)
C19 C18 C23 C22 . -8.2(6)
C15 C18 C23 C22 . 161.0(5)
C15A C18 C23 C22 . -166.1(4)
Gd1 O7 C24 O8 . 2.3(7)
Gd1 O7 C24 C21 . -176.9(3)
Gd1 O8 C24 O7 6_554 -23.9(5)
Gd1 O8 C24 C21 6_554 155.3(2)
C20 C21 C24 O7 . 10.7(4)
C22 C21 C24 O7 . -169.4(3)
C20 C21 C24 O8 . -168.6(3)
C22 C21 C24 O8 . 11.4(4)
C29 N5 C25 C26 . 2.5(7)
N5 C25 C26 C27 . 3.1(8)
C25 C26 C27 C28 . -1.5(7)
C25 C26 C27 C30 . -173.5(4)
C26 C27 C28 C29 . -5.2(7)
C30 C27 C28 C29 . 167.3(5)
C25 N5 C29 C28 . -7.8(7)
C27 C28 C29 N5 . 9.8(8)
C26 C27 C30 C35 . -81.8(6)
C28 C27 C30 C35 . 107.0(6)
C26 C27 C30 C31 . 97.2(6)
C28 C27 C30 C31 . -74.1(5)
C35 C30 C31 C32 . 5.3(6)
C27 C30 C31 C32 . -173.8(4)
C30 C31 C32 C33 . -1.5(6)
C31 C32 C33 C34 . -1.7(5)
C31 C32 C33 C36 . 177.7(3)
C32 C33 C34 C35 . 1.0(5)
C36 C33 C34 C35 . -178.4(3)
C31 C30 C35 C34 . -6.2(6)
C27 C30 C35 C34 . 172.8(4)
C31 C30 C35 N6 . 177.4(4)
C27 C30 C35 N6 . -3.6(6)
C33 C34 C35 C30 . 3.1(6)
C33 C34 C35 N6 . 179.8(3)
O11 N6 C35 C30 . 176.2(4)
O12 N6 C35 C30 . -5.8(6)
O11 N6 C35 C34 . -0.5(6)
O12 N6 C35 C34 . 177.5(4)
Gd1 O9 C36 O10 . 4.9(4)
Gd1 O9 C36 C33 . -176.67(17)
Gd1 O10 C36 O9 6_554 -102.2(3)
Gd1 O10 C36 C33 6_554 79.4(4)
C34 C33 C36 O9 . 14.2(4)
C32 C33 C36 O9 . -165.2(3)
C34 C33 C36 O10 . -167.3(3)
C32 C33 C36 O10 . 13.3(4)

_cod_database_fobs_code 2021265
