#------------------------------------------------------------------------------
#$Date: 2019-02-03 22:57:48 +0200 (Sun, 03 Feb 2019) $
#$Revision: 213464 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021418.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_2021418
loop_
_publ_author_name
'Xiang, Zheng'
'Shan, Yue-Bin'
'Li, Tao'
'Huang, Chang-Cang'
'Huang, Xi-He'
'Lin, Mei-Jin'
_publ_section_title
;
 Four isostructural lanthanide(III) coordination compounds based on a new
 N-oxydic pyridyl naphthalenediimide ligand: synthesis and
 characterization
;
_journal_coeditor_code           QF3018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              38
_journal_page_last               45
_journal_paper_doi               10.1107/S2053229618017357
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Gd (C26 H16 N4 O4)1.5 (N O3)3], C H4 O'
_chemical_formula_moiety         'C39 H24 Gd N9 O18, C H4 O'
_chemical_formula_sum            'C40 H28 Gd N9 O19'
_chemical_formula_weight         1095.96
_chemical_name_systematic
'catena-poly[[[tris(nitrato-κ²O,O')gadolinium(III)]-bis{μ-N,N'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ²O:O'}-[tris(nitrato-κ²O,O')gadolinium(III)]-μ-N,N'-bis[(1-oxidopyridin-1-ium-3-yl)methyl]-1,8:4,5-naphthalenetetracarboxdiimide-κ²O:O'] methanol disolvate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                109.641(6)
_cell_angle_beta                 103.642(6)
_cell_angle_gamma                106.064(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8335(6)
_cell_length_b                   15.3314(9)
_cell_length_c                   16.0227(13)
_cell_measurement_reflns_used    10074
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.7430
_cell_measurement_theta_min      2.4220
_cell_volume                     2036.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14631
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.520
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.357
_refine_diff_density_min         -2.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5945
_reflns_number_total             6910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3018sup1.cif
_cod_data_source_block           Gd
_cod_depositor_comments
'Adding full bibliography for 2021417--2021420.cif.'
_cod_database_code               2021418
_cod_database_fobs_code          2021418
_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.
;
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
Gd Gd1 0.23239(2) 0.17600(2) 0.36473(2) 0.01846(8) Uani d 1
O O1 0.1770(3) 0.3085(2) 0.45580(18) 0.0265(7) Uani d 1
O O2 -0.3064(3) 0.3151(2) 0.1306(2) 0.0321(7) Uani d 1
O O3 -0.3643(3) 0.1289(2) 0.2983(2) 0.0307(7) Uani d 1
O O4 0.0622(3) 0.0771(2) 0.40593(18) 0.0253(7) Uani d 1
O O5 0.3655(3) 0.1529(2) 0.7282(2) 0.0322(7) Uani d 1
O O6 0.1248(3) 0.3601(2) 0.8236(2) 0.0369(8) Uani d 1
O O7 1.0606(3) 0.5753(3) 0.9290(3) 0.0503(10) Uani d 1
O O8 0.8246(3) 0.7801(2) 1.03881(19) 0.0273(7) Uani d 1
O O9 0.9962(3) 0.8466(2) 0.74533(18) 0.0246(7) Uani d 1
O O11 0.3821(3) 0.2249(2) 0.53326(19) 0.0308(7) Uani d 1
O O12 0.5033(3) 0.2885(2) 0.4566(2) 0.0325(7) Uani d 1
O O13 0.6294(3) 0.2976(3) 0.5940(2) 0.0464(9) Uani d 1
O O14 0.3716(3) 0.0641(2) 0.3699(2) 0.0326(7) Uani d 1
O O15 0.3025(4) -0.0868(2) 0.2585(2) 0.0425(9) Uani d 1
O O16 0.1572(3) -0.0022(2) 0.25286(19) 0.0277(7) Uani d 1
O O17 0.3179(3) 0.1634(2) 0.22908(19) 0.0267(7) Uani d 1
O O18 0.3005(3) 0.3056(2) 0.2992(2) 0.0335(8) Uani d 1
O O19 0.3551(3) 0.2731(2) 0.1701(2) 0.0323(7) Uani d 1
N N1 -0.0008(4) 0.1019(3) 0.4712(2) 0.0220(8) Uani d 1
N N2 0.2454(4) 0.2578(3) 0.7744(2) 0.0228(8) Uani d 1
N N3 0.9379(4) 0.6786(3) 0.9740(2) 0.0244(8) Uani d 1
N N4 1.0456(3) 0.8795(3) 0.8399(2) 0.0195(8) Uani d 1
N N5 0.1046(4) 0.3586(3) 0.4214(2) 0.0267(9) Uani d 1
N N6 -0.3508(4) 0.2216(3) 0.2134(2) 0.0219(8) Uani d 1
N N7 0.2786(4) -0.0104(3) 0.2930(3) 0.0284(9) Uani d 1
N N8 0.5089(4) 0.2715(3) 0.5305(3) 0.0316(9) Uani d 1
N N9 0.3266(4) 0.2487(3) 0.2311(2) 0.0253(8) Uani d 1
C C1 0.1840(5) 0.4471(4) 0.4232(3) 0.0368(12) Uani d 1
H H1 0.2919 0.4742 0.4495 0.044 Uiso calc 1
C C2 0.1106(5) 0.4981(4) 0.3874(4) 0.0469(14) Uani d 1
H H2 0.1671 0.5613 0.3908 0.056 Uiso calc 1
C C3 -0.0476(5) 0.4568(4) 0.3461(3) 0.0407(12) Uani d 1
H H3 -0.0999 0.4901 0.3190 0.049 Uiso calc 1
C C4 -0.1272(5) 0.3662(3) 0.3453(3) 0.0261(10) Uani d 1
C C5 -0.0480(4) 0.3186(3) 0.3839(3) 0.0236(10) Uani d 1
H H5 -0.1021 0.2568 0.3840 0.028 Uiso calc 1
C C6 -0.2984(4) 0.3152(3) 0.3005(3) 0.0300(11) Uani d 1
H H6A -0.3388 0.2995 0.3471 0.036 Uiso calc 1
H H6B -0.3398 0.3620 0.2847 0.036 Uiso calc 1
C C7 -0.3587(4) 0.2319(4) 0.1286(3) 0.0250(10) Uani d 1
C C8 -0.4302(4) 0.1394(3) 0.0388(3) 0.0208(9) Uani d 1
C C9 -0.4691(4) 0.0447(3) 0.0429(3) 0.0203(9) Uani d 1
C C10 -0.4467(4) 0.0376(3) 0.1311(3) 0.0205(9) Uani d 1
C C11 -0.3855(4) 0.1303(3) 0.2207(3) 0.0232(10) Uani d 1
C C12 -0.4552(4) 0.1434(3) -0.0481(3) 0.0233(10) Uani d 1
H H12 -0.4303 0.2068 -0.0504 0.028 Uiso calc 1
C C13 -0.4828(4) -0.0548(3) 0.1334(3) 0.0240(10) Uani d 1
H H13 -0.4659 -0.0588 0.1927 0.029 Uiso calc 1
C C14 -0.1446(5) 0.0952(4) 0.4418(3) 0.0314(11) Uani d 1
H H14 -0.1985 0.0741 0.3763 0.038 Uiso calc 1
C C15 -0.2132(5) 0.1187(4) 0.5064(3) 0.0368(12) Uani d 1
H H15 -0.3143 0.1151 0.4861 0.044 Uiso calc 1
C C16 -0.1337(5) 0.1480(4) 0.6022(3) 0.0334(11) Uani d 1
H H16 -0.1792 0.1661 0.6480 0.040 Uiso calc 1
C C17 0.0124(5) 0.1504(3) 0.6300(3) 0.0227(9) Uani d 1
C C18 0.0776(4) 0.1280(3) 0.5623(3) 0.0207(9) Uani d 1
H H18 0.1787 0.1311 0.5804 0.025 Uiso calc 1
C C19 0.0995(5) 0.1715(3) 0.7311(3) 0.0283(10) Uani d 1
H H19A 0.0368 0.1847 0.7702 0.034 Uiso calc 1
H H19B 0.1181 0.1112 0.7310 0.034 Uiso calc 1
C C20 0.2438(5) 0.3526(3) 0.8202(3) 0.0229(9) Uani d 1
C C21 0.3906(4) 0.4402(3) 0.8646(3) 0.0185(9) Uani d 1
C C22 0.3965(4) 0.5342(3) 0.9120(3) 0.0178(9) Uani d 1
H H22 0.3064 0.5435 0.9163 0.021 Uiso calc 1
C C23 0.5363(4) 0.6179(3) 0.9548(3) 0.0188(9) Uani d 1
H H23 0.5400 0.6830 0.9890 0.023 Uiso calc 1
C C24 0.6672(4) 0.6060(3) 0.9473(3) 0.0170(9) Uani d 1
C C25 0.8114(4) 0.6956(3) 0.9912(3) 0.0209(9) Uani d 1
C C26 0.9420(5) 0.5831(3) 0.9314(3) 0.0275(10) Uani d 1
C C27 0.7966(4) 0.4952(3) 0.8899(3) 0.0231(10) Uani d 1
C C28 0.7902(5) 0.3992(3) 0.8431(3) 0.0295(11) Uani d 1
H H28 0.8799 0.3899 0.8377 0.035 Uiso calc 1
C C29 0.6525(5) 0.3155(3) 0.8036(3) 0.0271(10) Uani d 1
H H29 0.6494 0.2501 0.7713 0.032 Uiso calc 1
C C30 0.5208(4) 0.3277(3) 0.8114(3) 0.0210(9) Uani d 1
C C31 0.3754(5) 0.2386(3) 0.7678(3) 0.0234(10) Uani d 1
C C32 0.5240(4) 0.4250(3) 0.8580(2) 0.0166(9) Uani d 1
C C33 0.6638(4) 0.5090(3) 0.8986(3) 0.0181(9) Uani d 1
C C34 1.1120(4) 0.9788(3) 0.8956(3) 0.0198(9) Uani d 1
H H34 1.1202 1.0251 0.8680 0.024 Uiso calc 1
C C35 1.1683(4) 1.0130(3) 0.9930(3) 0.0222(10) Uani d 1
H H35 1.2159 1.0832 1.0329 0.027 Uiso calc 1
C C36 1.1554(4) 0.9451(3) 1.0328(3) 0.0230(10) Uani d 1
H H36 1.1938 0.9689 1.1000 0.028 Uiso calc 1
C C37 1.0860(4) 0.8414(3) 0.9746(3) 0.0209(9) Uani d 1
C C38 1.0322(4) 0.8109(3) 0.8770(3) 0.0209(9) Uani d 1
H H38 0.9855 0.7412 0.8354 0.025 Uiso calc 1
C C39 1.0814(4) 0.7676(3) 1.0186(3) 0.0278(10) Uani d 1
H H39A 1.1655 0.7449 1.0142 0.033 Uiso calc 1
H H39B 1.0994 0.8030 1.0869 0.033 Uiso calc 1
O O10 0.2945(4) 0.4192(3) 0.6552(2) 0.0532(10) Uani d 1
H H10 0.2486 0.3779 0.5978 0.080 Uiso calc 1
C C40 0.4447(6) 0.4761(4) 0.6692(3) 0.0468(14) Uani d 1
H H40A 0.4436 0.4999 0.6196 0.070 Uiso calc 1
H H40B 0.5040 0.4339 0.6661 0.070 Uiso calc 1
H H40C 0.4907 0.5338 0.7318 0.070 Uiso calc 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
O1 Gd1 O9 . 2_666 78.81(9)
O1 Gd1 O11 . . 74.37(9)
O1 Gd1 O12 . . 86.21(10)
O1 Gd1 O14 . . 145.39(9)
O1 Gd1 O16 . . 151.94(10)
O1 Gd1 O17 . . 127.01(10)
O1 Gd1 O18 . . 76.15(10)
O1 Gd1 N7 . . 162.60(10)
O1 Gd1 N8 . . 82.10(9)
O1 Gd1 N9 . . 101.64(10)
O4 Gd1 O1 . . 85.14(10)
O4 Gd1 O9 . 2_666 81.00(10)
O4 Gd1 O11 . . 77.98(9)
O4 Gd1 O12 . . 129.68(10)
O4 Gd1 O14 . . 86.13(10)
O4 Gd1 O16 . . 72.54(9)
O4 Gd1 O17 . . 139.39(10)
O4 Gd1 O18 . . 150.53(10)
O4 Gd1 N7 . . 79.66(10)
O4 Gd1 N8 . . 103.39(10)
O4 Gd1 N9 . . 153.53(9)
O9 Gd1 O11 2_666 . 147.03(9)
O9 Gd1 O12 2_666 . 144.68(11)
O9 Gd1 O14 2_666 . 132.48(10)
O9 Gd1 O16 2_666 . 81.04(9)
O9 Gd1 O17 2_666 . 82.13(9)
O9 Gd1 O18 2_666 . 73.24(10)
O9 Gd1 N7 2_666 . 106.82(10)
O9 Gd1 N8 2_666 . 159.99(10)
O9 Gd1 N9 2_666 . 75.40(9)
O11 Gd1 O16 . . 115.76(10)
O11 Gd1 O18 . . 117.35(10)
O11 Gd1 N7 . . 94.09(10)
O11 Gd1 N8 . . 26.02(10)
O11 Gd1 N9 . . 128.47(9)
O12 Gd1 O11 . . 51.99(9)
O12 Gd1 O14 . . 74.02(10)
O12 Gd1 O16 . . 121.07(10)
O12 Gd1 O17 . . 81.80(9)
O12 Gd1 O18 . . 72.18(10)
O12 Gd1 N7 . . 96.99(11)
O12 Gd1 N8 . . 26.28(10)
O12 Gd1 N9 . . 76.62(9)
O14 Gd1 O11 . . 71.06(10)
O14 Gd1 O16 . . 51.49(9)
O14 Gd1 O18 . . 121.92(10)
O14 Gd1 N7 . . 25.66(9)
O14 Gd1 N8 . . 67.53(10)
O14 Gd1 N9 . . 101.01(10)
O16 Gd1 O18 . . 116.15(9)
O16 Gd1 N7 . . 25.91(9)
O16 Gd1 N8 . . 118.96(10)
O16 Gd1 N9 . . 91.88(10)
O17 Gd1 O11 . . 129.68(9)
O17 Gd1 O14 . . 78.65(10)
O17 Gd1 O16 . . 68.48(9)
O17 Gd1 O18 . . 51.02(9)
O17 Gd1 N7 . . 70.37(10)
O17 Gd1 N8 . . 105.00(10)
O17 Gd1 N9 . . 25.40(9)
O18 Gd1 N7 . . 121.14(9)
O18 Gd1 N8 . . 96.43(11)
O18 Gd1 N9 . . 25.65(9)
N7 Gd1 N9 . . 95.73(10)
N8 Gd1 N7 . . 93.19(10)
N8 Gd1 N9 . . 102.88(10)
N5 O1 Gd1 . . 125.4(2)
N1 O4 Gd1 . . 131.0(2)
N4 O9 Gd1 . 2_666 131.6(2)
N8 O11 Gd1 . . 95.2(2)
N8 O12 Gd1 . . 95.2(2)
N7 O14 Gd1 . . 96.2(2)
N7 O16 Gd1 . . 95.7(2)
N9 O17 Gd1 . . 98.1(2)
N9 O18 Gd1 . . 94.6(2)
O4 N1 C14 . . 118.3(3)
O4 N1 C18 . . 119.6(3)
C18 N1 C14 . . 122.0(3)
C20 N2 C19 . . 116.9(3)
C20 N2 C31 . . 125.4(3)
C31 N2 C19 . . 117.8(3)
C25 N3 C26 . . 124.8(4)
C25 N3 C39 . . 116.0(3)
C26 N3 C39 . . 118.4(3)
O9 N4 C34 . . 119.3(3)
O9 N4 C38 . . 118.9(3)
C34 N4 C38 . . 121.8(3)
O1 N5 C1 . . 120.5(3)
O1 N5 C5 . . 118.8(4)
C5 N5 C1 . . 120.6(4)
C7 N6 C6 . . 116.6(4)
C11 N6 C6 . . 118.6(3)
C11 N6 C7 . . 124.8(3)
O14 N7 Gd1 . . 58.12(19)
O14 N7 O16 . . 116.3(3)
O15 N7 Gd1 . . 175.4(3)
O15 N7 O14 . . 122.4(4)
O15 N7 O16 . . 121.4(4)
O16 N7 Gd1 . . 58.40(18)
O11 N8 Gd1 . . 58.83(18)
O11 N8 O12 . . 116.3(3)
O12 N8 Gd1 . . 58.55(18)
O13 N8 Gd1 . . 169.4(3)
O13 N8 O11 . . 121.7(4)
O13 N8 O12 . . 121.9(4)
O17 N9 Gd1 . . 56.48(19)
O17 N9 O18 . . 116.1(3)
O18 N9 Gd1 . . 59.7(2)
O19 N9 Gd1 . . 174.9(3)
O19 N9 O17 . . 121.6(3)
O19 N9 O18 . . 122.3(4)
N5 C1 H1 . . 119.6
N5 C1 C2 . . 120.7(4)
C2 C1 H1 . . 119.6
C1 C2 H2 . . 120.2
C1 C2 C3 . . 119.6(5)
C3 C2 H2 . . 120.2
C2 C3 H3 . . 120.6
C4 C3 C2 . . 118.8(4)
C4 C3 H3 . . 120.6
C3 C4 C6 . . 122.3(4)
C5 C4 C3 . . 119.4(4)
C5 C4 C6 . . 118.3(4)
N5 C5 C4 . . 120.8(4)
N5 C5 H5 . . 119.6
C4 C5 H5 . . 119.6
N6 C6 C4 . . 112.6(3)
N6 C6 H6A . . 109.1
N6 C6 H6B . . 109.1
C4 C6 H6A . . 109.1
C4 C6 H6B . . 109.1
H6A C6 H6B . . 107.8
O2 C7 N6 . . 120.3(4)
O2 C7 C8 . . 122.0(4)
N6 C7 C8 . . 117.6(4)
C9 C8 C7 . . 118.8(4)
C12 C8 C7 . . 121.3(4)
C12 C8 C9 . . 119.9(4)
C9 C9 C8 2_455 . 119.3(4)
C9 C9 C10 2_455 . 119.2(5)
C10 C9 C8 . . 121.5(4)
C9 C10 C11 . . 119.6(4)
C13 C10 C9 . . 120.5(4)
C13 C10 C11 . . 119.9(4)
O3 C11 N6 . . 120.4(4)
O3 C11 C10 . . 122.6(4)
N6 C11 C10 . . 117.0(4)
C8 C12 H12 . . 119.5
C8 C12 C13 . 2_455 121.0(4)
C13 C12 H12 2_455 . 119.5
C10 C13 C12 . 2_455 120.1(4)
C10 C13 H13 . . 120.0
C12 C13 H13 2_455 . 120.0
N1 C14 H14 . . 120.1
N1 C14 C15 . . 119.9(4)
C15 C14 H14 . . 120.1
C14 C15 H15 . . 120.2
C14 C15 C16 . . 119.5(4)
C16 C15 H15 . . 120.2
C15 C16 H16 . . 120.3
C17 C16 C15 . . 119.4(4)
C17 C16 H16 . . 120.3
C16 C17 C19 . . 122.1(4)
C18 C17 C16 . . 118.7(4)
C18 C17 C19 . . 119.0(4)
N1 C18 C17 . . 120.4(4)
N1 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
N2 C19 C17 . . 112.6(3)
N2 C19 H19A . . 109.1
N2 C19 H19B . . 109.1
C17 C19 H19A . . 109.1
C17 C19 H19B . . 109.1
H19A C19 H19B . . 107.8
O6 C20 N2 . . 119.7(4)
O6 C20 C21 . . 123.0(4)
N2 C20 C21 . . 117.3(3)
C22 C21 C20 . . 119.9(3)
C22 C21 C32 . . 120.6(4)
C32 C21 C20 . . 119.5(4)
C21 C22 H22 . . 119.9
C21 C22 C23 . . 120.1(4)
C23 C22 H22 . . 119.9
C22 C23 H23 . . 119.7
C24 C23 C22 . . 120.7(4)
C24 C23 H23 . . 119.7
C23 C24 C25 . . 119.4(4)
C23 C24 C33 . . 120.2(4)
C33 C24 C25 . . 120.5(3)
O8 C25 N3 . . 119.8(4)
O8 C25 C24 . . 124.1(4)
N3 C25 C24 . . 116.1(4)
O7 C26 N3 . . 120.4(4)
O7 C26 C27 . . 122.6(4)
N3 C26 C27 . . 117.0(3)
C28 C27 C26 . . 120.4(4)
C28 C27 C33 . . 119.8(4)
C33 C27 C26 . . 119.8(4)
C27 C28 H28 . . 119.7
C27 C28 C29 . . 120.6(4)
C29 C28 H28 . . 119.7
C28 C29 H29 . . 119.8
C30 C29 C28 . . 120.5(4)
C30 C29 H29 . . 119.8
C29 C30 C31 . . 119.8(4)
C29 C30 C32 . . 120.1(4)
C32 C30 C31 . . 120.1(4)
O5 C31 N2 . . 120.4(4)
O5 C31 C30 . . 123.3(4)
N2 C31 C30 . . 116.3(4)
C21 C32 C33 . . 119.5(4)
C30 C32 C21 . . 121.4(4)
C30 C32 C33 . . 119.1(3)
C24 C33 C32 . . 118.9(3)
C27 C33 C24 . . 121.1(4)
C27 C33 C32 . . 120.0(4)
N4 C34 H34 . . 120.2
N4 C34 C35 . . 119.5(4)
C35 C34 H34 . . 120.2
C34 C35 H35 . . 120.0
C34 C35 C36 . . 120.0(4)
C36 C35 H35 . . 120.0
C35 C36 H36 . . 119.8
C35 C36 C37 . . 120.4(4)
C37 C36 H36 . . 119.8
C36 C37 C39 . . 120.0(3)
C38 C37 C36 . . 117.4(4)
C38 C37 C39 . . 122.5(4)
N4 C38 C37 . . 120.9(4)
N4 C38 H38 . . 119.5
C37 C38 H38 . . 119.5
N3 C39 C37 . . 114.4(3)
N3 C39 H39A . . 108.7
N3 C39 H39B . . 108.7
C37 C39 H39A . . 108.7
C37 C39 H39B . . 108.7
H39A C39 H39B . . 107.6
C40 O10 H10 . . 109.5
O10 C40 H40A . . 109.5
O10 C40 H40B . . 109.5
O10 C40 H40C . . 109.5
H40A C40 H40B . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O1 . 2.355(3) y
Gd1 O4 . 2.308(3) y
Gd1 O9 2_666 2.360(2) y
Gd1 O11 . 2.485(3) y
Gd1 O12 . 2.477(3) y
Gd1 O14 . 2.483(3) y
Gd1 O16 . 2.488(3) y
Gd1 O17 . 2.477(3) y
Gd1 O18 . 2.549(3) y
Gd1 N7 . 2.906(4) ?
Gd1 N8 . 2.892(4) ?
Gd1 N9 . 2.942(4) ?
O1 N5 . 1.343(4) ?
O2 C7 . 1.221(5) ?
O3 C11 . 1.219(5) ?
O4 N1 . 1.338(4) ?
O5 C31 . 1.215(5) ?
O6 C20 . 1.219(4) ?
O7 C26 . 1.213(5) ?
O8 C25 . 1.215(5) ?
O9 Gd1 2_666 2.360(2) ?
O9 N4 . 1.338(4) ?
O11 N8 . 1.274(4) ?
O12 N8 . 1.286(4) ?
O13 N8 . 1.224(4) ?
O14 N7 . 1.266(4) ?
O15 N7 . 1.231(4) ?
O16 N7 . 1.276(4) ?
O17 N9 . 1.275(4) ?
O18 N9 . 1.278(4) ?
O19 N9 . 1.221(4) ?
N1 C14 . 1.343(5) ?
N1 C18 . 1.338(5) ?
N2 C19 . 1.467(5) ?
N2 C20 . 1.398(5) ?
N2 C31 . 1.409(5) ?
N3 C25 . 1.408(5) ?
N3 C26 . 1.409(5) ?
N3 C39 . 1.472(5) ?
N4 C34 . 1.342(5) ?
N4 C38 . 1.363(5) ?
N5 C1 . 1.352(6) ?
N5 C5 . 1.344(5) ?
N6 C6 . 1.476(5) ?
N6 C7 . 1.407(5) ?
N6 C11 . 1.398(5) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.372(7) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.395(6) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.383(6) ?
C4 C6 . 1.512(5) ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.475(6) ?
C8 C9 . 1.424(6) ?
C8 C12 . 1.381(5) ?
C9 C9 2_455 1.420(8) ?
C9 C10 . 1.424(5) ?
C10 C11 . 1.479(6) ?
C10 C13 . 1.378(6) ?
C12 H12 . 0.9500 ?
C12 C13 2_455 1.409(6) ?
C13 C12 2_455 1.409(6) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C14 C15 . 1.366(6) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.395(6) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.386(6) ?
C17 C18 . 1.381(5) ?
C17 C19 . 1.517(6) ?
C18 H18 . 0.9500 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.481(6) ?
C21 C22 . 1.362(6) ?
C21 C32 . 1.416(5) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.413(5) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.375(5) ?
C24 C25 . 1.481(6) ?
C24 C33 . 1.415(5) ?
C26 C27 . 1.479(6) ?
C27 C28 . 1.384(6) ?
C27 C33 . 1.410(5) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.403(6) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.386(5) ?
C30 C31 . 1.485(6) ?
C30 C32 . 1.414(5) ?
C32 C33 . 1.417(5) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.379(5) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.385(6) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.401(6) ?
C37 C38 . 1.388(5) ?
C37 C39 . 1.518(6) ?
C38 H38 . 0.9500 ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
O10 H10 . 0.8400 ?
O10 C40 . 1.411(6) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
