#------------------------------------------------------------------------------
#$Date: 2017-09-19 07:09:55 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044272.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_7044272
loop_
_publ_author_name
'Feng, Xun'
'Guo, Nan'
'Chen, Haipeng'
'Wang, Helin'
'Chen, Xin'
'Yue, Lingyun'
'Ng, Seik Weng'
'Liu, Xinfang'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Series anionic host coordination polymers based on azoxybenzene
 carboxylate: structures, luminescence and magnetic properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02974H
_journal_year                    2017
_chemical_formula_moiety
'(C10 H9 N2), [Gd (H2 O)4 (C16 H6 N2 O9), (H2 O)'
_chemical_formula_sum            'C26 H25 Gd N4 O14'
_chemical_formula_weight         774.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.6658(8)
_cell_angle_beta                 95.5856(10)
_cell_angle_gamma                113.4215(8)
_cell_formula_units_Z            2
_cell_length_a                   11.0590(6)
_cell_length_b                   11.6279(7)
_cell_length_c                   13.3101(8)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3241
_cell_measurement_theta_min      2.3093
_cell_volume                     1437.46(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       ω-scan
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.786
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                5778
_reflns_number_total             6612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           gd
_cod_database_code               7044272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.142966(17) 0.693812(16) 0.493090(13) 0.02165(8) Uani 1 1 d .
O1 O 0.3291(3) 0.7856(3) 0.6508(2) 0.0307(6) Uani 1 1 d .
O2 O 0.2982(5) 0.7423(4) 0.7996(3) 0.0548(10) Uani 1 1 d .
O3 O 0.1047(3) 0.5085(3) 0.5671(2) 0.0279(6) Uani 1 1 d .
O4 O 0.0795(3) 0.3022(3) 0.5438(3) 0.0364(7) Uani 1 1 d .
O5 O 0.6147(3) 1.0115(3) 0.6327(3) 0.0367(7) Uani 1 1 d .
O6 O 0.7826(4) 0.9506(3) 0.6041(3) 0.0433(8) Uani 1 1 d .
O7 O 0.8789(3) 1.2705(3) 0.6731(2) 0.0315(6) Uani 1 1 d .
O8 O 0.8671(5) 1.4300(4) 0.8158(3) 0.0527(10) Uani 1 1 d .
O9 O 0.8094(6) 0.8143(5) 0.8326(5) 0.058(2) Uani 0.694(11) 1 d PU
O9' O 0.5617(19) 0.8699(19) 0.8512(16) 0.087(6) Uani 0.306(11) 1 d PU
O1w O 0.0600(3) 0.7467(3) 0.6710(3) 0.0357(7) Uani 1 1 d D
H11 H 0.114(5) 0.761(5) 0.728(3) 0.054 Uiso 1 1 d D
H12 H 0.037(5) 0.811(4) 0.686(4) 0.054 Uiso 1 1 d D
O2w O 0.1945(3) 0.9352(3) 0.5550(3) 0.0317(6) Uani 1 1 d D
H21 H 0.192(5) 0.962(5) 0.503(3) 0.048 Uiso 1 1 d D
H22 H 0.146(5) 0.958(6) 0.595(3) 0.048 Uiso 1 1 d D
O3w O 0.3720(3) 0.8074(3) 0.4621(3) 0.0341(7) Uani 1 1 d D
H31 H 0.439(4) 0.851(4) 0.518(3) 0.051 Uiso 1 1 d D
H32 H 0.377(5) 0.855(4) 0.425(4) 0.051 Uiso 1 1 d D
O4w O 0.1551(3) 0.5054(3) 0.3572(3) 0.0339(7) Uani 1 1 d D
H41 H 0.159(5) 0.523(5) 0.301(2) 0.051 Uiso 1 1 d D
H42 H 0.090(4) 0.428(3) 0.341(4) 0.051 Uiso 1 1 d D
O5w O 0.0306(4) 0.9724(3) 0.6884(3) 0.0429(8) Uani 1 1 d D
H51 H -0.051(2) 0.955(5) 0.666(5) 0.064 Uiso 1 1 d D
H52 H 0.072(5) 1.051(3) 0.738(4) 0.064 Uiso 1 1 d D
N1 N 0.6128(4) 0.8125(4) 0.7675(4) 0.0516(12) Uani 1 1 d .
N2 N 0.7380(4) 0.8673(4) 0.8072(4) 0.0447(10) Uani 1 1 d .
N3 N 0.4396(5) 1.0672(4) 0.7825(4) 0.0481(10) Uani 1 1 d D
H3 H 0.399(5) 0.982(2) 0.735(4) 0.058 Uiso 1 1 d D
N4 N 0.8120(5) 1.7632(4) 1.1499(3) 0.0442(10) Uani 1 1 d .
C1 C 0.3347(4) 0.7230(4) 0.7135(3) 0.0292(8) Uani 1 1 d .
C2 C 0.3929(4) 0.6209(4) 0.6763(4) 0.0283(8) Uani 1 1 d .
C3 C 0.5362(4) 0.6669(5) 0.7077(4) 0.0335(9) Uani 1 1 d .
C4 C 0.5919(5) 0.5762(5) 0.6744(4) 0.0354(9) Uani 1 1 d .
H4 H 0.6855 0.6073 0.6963 0.043 Uiso 1 1 calc R
C5 C 0.5071(5) 0.4391(5) 0.6084(4) 0.0375(10) Uani 1 1 d .
H5A H 0.5450 0.3798 0.5850 0.045 Uiso 1 1 calc R
C6 C 0.3653(4) 0.3899(4) 0.5770(4) 0.0307(9) Uani 1 1 d .
H6 H 0.3091 0.2980 0.5348 0.037 Uiso 1 1 calc R
C7 C 0.3081(4) 0.4818(4) 0.6104(3) 0.0259(8) Uani 1 1 d .
C8 C 0.1557(4) 0.4272(4) 0.5710(3) 0.0255(8) Uani 1 1 d .
C9 C 0.8030(5) 1.0172(5) 0.8553(4) 0.0369(10) Uani 1 1 d .
C10 C 0.8703(6) 1.0846(6) 0.9673(4) 0.0489(13) Uani 1 1 d .
H10 H 0.8752 1.0354 1.0093 0.059 Uiso 1 1 calc R
C11 C 0.9294(6) 1.2252(6) 1.0144(4) 0.0525(14) Uani 1 1 d .
H11A H 0.9733 1.2713 1.0889 0.063 Uiso 1 1 calc R
C12 C 0.9235(5) 1.2978(5) 0.9509(4) 0.0426(11) Uani 1 1 d .
H12A H 0.9613 1.3922 0.9841 0.051 Uiso 1 1 calc R
C13 C 0.8620(5) 1.2319(4) 0.8377(4) 0.0312(9) Uani 1 1 d .
C14 C 0.7980(4) 1.0880(4) 0.7877(3) 0.0303(8) Uani 1 1 d .
C15 C 0.7251(4) 1.0100(4) 0.6646(4) 0.0299(9) Uani 1 1 d .
C16 C 0.8693(4) 1.3186(4) 0.7707(3) 0.0305(9) Uani 1 1 d .
C17 C 0.4937(8) 1.0979(6) 0.8867(5) 0.0687(19) Uani 1 1 d .
H17 H 0.4822 1.0280 0.9103 0.082 Uiso 1 1 calc R
C18 C 0.5671(7) 1.2324(6) 0.9610(5) 0.0610(17) Uani 1 1 d .
H18A H 0.6014 1.2518 1.0343 0.073 Uiso 1 1 calc R
C19 C 0.5895(5) 1.3384(4) 0.9261(4) 0.0334(9) Uani 1 1 d .
C20 C 0.5348(6) 1.3013(5) 0.8164(4) 0.0465(12) Uani 1 1 d .
H20 H 0.5485 1.3685 0.7891 0.056 Uiso 1 1 calc R
C21 C 0.4600(6) 1.1658(6) 0.7463(4) 0.0510(13) Uani 1 1 d .
H21A H 0.4233 1.1433 0.6728 0.061 Uiso 1 1 calc R
C22 C 0.7984(6) 1.6614(5) 1.1821(4) 0.0509(13) Uani 1 1 d .
H22A H 0.8381 1.6844 1.2551 0.061 Uiso 1 1 calc R
C23 C 0.7286(6) 1.5234(5) 1.1134(4) 0.0492(13) Uani 1 1 d .
H23A H 0.7218 1.4575 1.1408 0.059 Uiso 1 1 calc R
C24 C 0.6692(5) 1.4855(5) 1.0035(4) 0.0347(9) Uani 1 1 d .
C25 C 0.6856(6) 1.5898(5) 0.9689(4) 0.0527(14) Uani 1 1 d .
H25 H 0.6503 1.5701 0.8957 0.063 Uiso 1 1 calc R
C26 C 0.7558(7) 1.7250(5) 1.0446(5) 0.0553(14) Uani 1 1 d .
H26 H 0.7635 1.7930 1.0195 0.066 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Gd1 O1 133.84(10) 2_676 .
O7 Gd1 O4w 74.88(10) 2_676 .
O1 Gd1 O4w 107.05(11) . .
O7 Gd1 O2w 76.17(10) 2_676 .
O1 Gd1 O2w 81.10(10) . .
O4w Gd1 O2w 146.06(10) . .
O7 Gd1 O4 73.63(11) 2_676 2_566
O1 Gd1 O4 136.21(11) . 2_566
O4w Gd1 O4 113.92(11) . 2_566
O2w Gd1 O4 73.69(10) . 2_566
O7 Gd1 O3w 69.51(11) 2_676 .
O1 Gd1 O3w 66.14(10) . .
O4w Gd1 O3w 77.98(11) . .
O2w Gd1 O3w 75.58(10) . .
O4 Gd1 O3w 136.40(10) 2_566 .
O7 Gd1 O3 142.60(9) 2_676 .
O1 Gd1 O3 72.53(9) . .
O4w Gd1 O3 71.22(10) . .
O2w Gd1 O3 140.76(10) . .
O4 Gd1 O3 106.34(10) 2_566 .
O3w Gd1 O3 117.04(10) . .
O7 Gd1 O1w 137.46(10) 2_676 .
O1 Gd1 O1w 70.19(11) . .
O4w Gd1 O1w 139.29(10) . .
O2w Gd1 O1w 74.64(10) . .
O4 Gd1 O1w 68.91(11) 2_566 .
O3w Gd1 O1w 129.93(11) . .
O3 Gd1 O1w 69.38(9) . .
O7 Gd1 O3 94.42(10) 2_676 2_566
O1 Gd1 O3 131.35(9) . 2_566
O4w Gd1 O3 75.61(10) . 2_566
O2w Gd1 O3 124.14(9) . 2_566
O4 Gd1 O3 51.21(9) 2_566 2_566
O3w Gd1 O3 151.96(10) . 2_566
O3 Gd1 O3 62.36(11) . 2_566
O1w Gd1 O3 77.51(10) . 2_566
C1 O1 Gd1 123.4(2) . .
C8 O3 Gd1 138.3(3) . .
C8 O3 Gd1 90.2(2) . 2_566
Gd1 O3 Gd1 117.64(10) . 2_566
C8 O4 Gd1 97.8(2) . 2_566
C16 O7 Gd1 139.6(3) . 2_676
Gd1 O1w H11 114(4) . .
Gd1 O1w H12 116(4) . .
H11 O1w H12 108.1(17) . .
Gd1 O2w H21 114(4) . .
Gd1 O2w H22 115(4) . .
H21 O2w H22 108.5(17) . .
Gd1 O3w H31 117(4) . .
Gd1 O3w H32 115(4) . .
H31 O3w H32 109.0(18) . .
Gd1 O4w H41 106(4) . .
Gd1 O4w H42 116(4) . .
H41 O4w H42 109.5(18) . .
H51 O5w H52 108.6(18) . .
N2 N1 O9' 105.1(9) . .
N2 N1 C3 121.1(4) . .
O9' N1 C3 115.6(9) . .
N1 N2 O9 128.2(5) . .
N1 N2 C9 114.4(4) . .
O9 N2 C9 115.4(4) . .
C17 N3 C21 120.1(5) . .
C17 N3 H3 121(4) . .
C21 N3 H3 119(4) . .
C26 N4 C22 115.4(4) . .
O2 C1 O1 123.7(4) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 115.8(4) . .
C7 C2 C3 118.5(4) . .
C7 C2 C1 121.8(4) . .
C3 C2 C1 119.7(4) . .
C4 C3 C2 120.8(4) . .
C4 C3 N1 125.7(4) . .
C2 C3 N1 113.3(4) . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.6(4) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C7 119.5(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C2 C7 C6 120.4(4) . .
C2 C7 C8 121.2(3) . .
C6 C7 C8 118.3(4) . .
O4 C8 O3 120.7(4) . .
O4 C8 C7 119.1(3) . .
O3 C8 C7 120.2(3) . .
O4 C8 Gd1 57.0(2) . 2_566
O3 C8 Gd1 63.8(2) . 2_566
C7 C8 Gd1 174.7(3) . 2_566
C10 C9 C14 122.3(4) . .
C10 C9 N2 118.2(4) . .
C14 C9 N2 119.5(4) . .
C11 C10 C9 119.0(5) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 120.1(5) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C11 C12 C13 121.5(4) . .
C11 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C12 C13 C14 119.6(4) . .
C12 C13 C16 118.8(4) . .
C14 C13 C16 121.6(4) . .
C9 C14 C13 117.4(4) . .
C9 C14 C15 120.7(4) . .
C13 C14 C15 121.9(4) . .
O5 C15 O6 126.0(4) . .
O5 C15 C14 117.1(4) . .
O6 C15 C14 116.8(4) . .
O8 C16 O7 125.7(4) . .
O8 C16 C13 118.2(4) . .
O7 C16 C13 116.1(4) . .
N3 C17 C18 121.2(5) . .
N3 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C19 120.1(5) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 116.5(4) . .
C20 C19 C24 121.6(4) . .
C18 C19 C24 122.0(4) . .
C21 C20 C19 121.1(5) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
N3 C21 C20 120.9(5) . .
N3 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
N4 C22 C23 124.3(5) . .
N4 C22 H22A 117.8 . .
C23 C22 H22A 117.8 . .
C24 C23 C22 119.3(5) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
C25 C24 C23 116.8(4) . .
C25 C24 C19 121.4(4) . .
C23 C24 C19 121.8(4) . .
C24 C25 C26 119.5(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N4 C26 C25 124.6(5) . .
N4 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O7 2.385(3) 2_676
Gd1 O1 2.400(3) .
Gd1 O4w 2.416(3) .
Gd1 O2w 2.458(3) .
Gd1 O4 2.484(3) 2_566
Gd1 O3w 2.494(3) .
Gd1 O3 2.552(3) .
Gd1 O1w 2.601(3) .
Gd1 O3 2.631(3) 2_566
O1 C1 1.284(5) .
O2 C1 1.234(5) .
O3 C8 1.289(5) .
O3 Gd1 2.631(3) 2_566
O4 C8 1.259(5) .
O4 Gd1 2.484(3) 2_566
O5 C15 1.262(5) .
O6 C15 1.274(6) .
O7 C16 1.273(5) .
O7 Gd1 2.385(3) 2_676
O8 C16 1.252(5) .
O9 N2 1.259(6) .
O9' N1 1.398(17) .
O1w H11 0.842(10) .
O1w H12 0.846(10) .
O2w H21 0.845(10) .
O2w H22 0.842(10) .
O3w H31 0.841(10) .
O3w H32 0.841(10) .
O4w H41 0.836(10) .
O4w H42 0.842(10) .
O5w H51 0.842(10) .
O5w H52 0.843(10) .
N1 N2 1.243(6) .
N1 C3 1.443(6) .
N2 C9 1.471(6) .
N3 C17 1.327(8) .
N3 C21 1.329(7) .
N3 H3 0.876(10) .
N4 C26 1.327(7) .
N4 C22 1.342(7) .
C1 C2 1.536(6) .
C2 C7 1.411(6) .
C2 C3 1.424(6) .
C3 C4 1.400(6) .
C4 C5 1.395(7) .
C4 H4 0.9300 .
C5 C6 1.402(6) .
C5 H5A 0.9300 .
C6 C7 1.424(5) .
C6 H6 0.9300 .
C7 C8 1.511(6) .
C8 Gd1 2.933(4) 2_566
C9 C10 1.401(7) .
C9 C14 1.412(6) .
C10 C11 1.382(8) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 H11A 0.9300 .
C12 C13 1.403(6) .
C12 H12A 0.9300 .
C13 C14 1.413(6) .
C13 C16 1.530(6) .
C14 C15 1.539(6) .
C17 C18 1.389(8) .
C17 H17 0.9300 .
C18 C19 1.394(7) .
C18 H18A 0.9300 .
C19 C20 1.379(7) .
C19 C24 1.504(6) .
C20 C21 1.381(7) .
C20 H20 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.395(7) .
C22 H22A 0.9300 .
C23 C24 1.391(7) .
C23 H23A 0.9300 .
C24 C25 1.385(7) .
C25 C26 1.397(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1w H11 O2 0.84(1) 2.28(3) 3.026(5) 147(5) .
O1w H12 O5w 0.85(1) 1.90(2) 2.711(4) 160(6) .
O2w H21 O6 0.85(1) 1.98(1) 2.819(5) 170(6) 2_676
O2w H22 O5w 0.84(1) 1.89(1) 2.716(5) 168(5) .
O3w H31 O5 0.84(1) 2.08(2) 2.880(5) 160(4) .
O3w H32 O5 0.84(1) 1.92(2) 2.746(4) 169(6) 2_676
O4w H41 O8 0.84(1) 1.84(2) 2.658(5) 167(6) 2_676
O4w H42 O1w 0.84(1) 1.99(1) 2.824(4) 171(5) 2_566
O5w H51 O6 0.84(1) 1.92(2) 2.741(5) 166(6) 1_455
O5w H52 N4 0.84(1) 1.97(1) 2.810(5) 173(5) 2_687
N3 H3 O1 0.88(1) 1.97(2) 2.831(5) 168(6) .
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
O7 Gd1 O1 C1 -155.1(3) 2_676 .
O4w Gd1 O1 C1 -69.9(3) . .
O2w Gd1 O1 C1 144.0(3) . .
O4 Gd1 O1 C1 89.0(3) 2_566 .
O3w Gd1 O1 C1 -137.9(3) . .
O3 Gd1 O1 C1 -6.6(3) . .
O1w Gd1 O1 C1 67.2(3) . .
O3 Gd1 O1 C1 15.7(4) 2_566 .
O7 Gd1 O3 C8 69.2(4) 2_676 .
O1 Gd1 O3 C8 -72.4(4) . .
O4w Gd1 O3 C8 43.1(4) . .
O2w Gd1 O3 C8 -122.5(4) . .
O4 Gd1 O3 C8 153.4(4) 2_566 .
O3w Gd1 O3 C8 -22.0(4) . .
O1w Gd1 O3 C8 -147.3(4) . .
O3 Gd1 O3 C8 126.4(4) 2_566 .
O7 Gd1 O3 Gd1 -57.2(2) 2_676 2_566
O1 Gd1 O3 Gd1 161.20(15) . 2_566
O4w Gd1 O3 Gd1 -83.22(13) . 2_566
O2w Gd1 O3 Gd1 111.12(16) . 2_566
O4 Gd1 O3 Gd1 27.07(15) 2_566 2_566
O3w Gd1 O3 Gd1 -148.35(12) . 2_566
O1w Gd1 O3 Gd1 86.34(13) . 2_566
O3 Gd1 O3 Gd1 0.0 2_566 2_566
O9' N1 N2 O9 110.3(11) . .
C3 N1 N2 O9 -23.1(9) . .
O9' N1 N2 C9 -52.8(10) . .
C3 N1 N2 C9 173.8(5) . .
Gd1 O1 C1 O2 -95.7(5) . .
Gd1 O1 C1 C2 85.1(4) . .
O2 C1 C2 C7 88.8(6) . .
O1 C1 C2 C7 -92.0(5) . .
O2 C1 C2 C3 -91.8(6) . .
O1 C1 C2 C3 87.3(5) . .
C7 C2 C3 C4 -0.3(7) . .
C1 C2 C3 C4 -179.7(4) . .
C7 C2 C3 N1 175.4(4) . .
C1 C2 C3 N1 -4.0(6) . .
N2 N1 C3 C4 -9.6(8) . .
O9' N1 C3 C4 -138.5(11) . .
N2 N1 C3 C2 175.0(5) . .
O9' N1 C3 C2 46.0(12) . .
C2 C3 C4 C5 0.9(7) . .
N1 C3 C4 C5 -174.2(5) . .
C3 C4 C5 C6 -1.7(7) . .
C4 C5 C6 C7 1.8(7) . .
C3 C2 C7 C6 0.5(6) . .
C1 C2 C7 C6 179.8(4) . .
C3 C2 C7 C8 -177.9(4) . .
C1 C2 C7 C8 1.4(6) . .
C5 C6 C7 C2 -1.2(6) . .
C5 C6 C7 C8 177.2(4) . .
Gd1 O4 C8 O3 -3.2(4) 2_566 .
Gd1 O4 C8 C7 175.8(3) 2_566 .
Gd1 O3 C8 O4 -131.5(4) . .
Gd1 O3 C8 O4 3.0(4) 2_566 .
Gd1 O3 C8 C7 49.5(6) . .
Gd1 O3 C8 C7 -176.0(3) 2_566 .
Gd1 O3 C8 Gd1 -134.5(4) . 2_566
C2 C7 C8 O4 -157.6(4) . .
C6 C7 C8 O4 24.0(6) . .
C2 C7 C8 O3 21.3(6) . .
C6 C7 C8 O3 -157.1(4) . .
C2 C7 C8 Gd1 -115(3) . 2_566
C6 C7 C8 Gd1 66(3) . 2_566
N1 N2 C9 C10 119.3(6) . .
O9 N2 C9 C10 -46.1(7) . .
N1 N2 C9 C14 -61.9(6) . .
O9 N2 C9 C14 132.8(6) . .
C14 C9 C10 C11 2.6(9) . .
N2 C9 C10 C11 -178.6(5) . .
C9 C10 C11 C12 -1.0(9) . .
C10 C11 C12 C13 -2.0(9) . .
C11 C12 C13 C14 3.4(8) . .
C11 C12 C13 C16 -175.0(5) . .
C10 C9 C14 C13 -1.1(7) . .
N2 C9 C14 C13 -179.9(4) . .
C10 C9 C14 C15 178.9(5) . .
N2 C9 C14 C15 0.0(7) . .
C12 C13 C14 C9 -1.8(7) . .
C16 C13 C14 C9 176.6(4) . .
C12 C13 C14 C15 178.2(4) . .
C16 C13 C14 C15 -3.4(7) . .
C9 C14 C15 O5 109.6(5) . .
C13 C14 C15 O5 -70.4(6) . .
C9 C14 C15 O6 -70.8(6) . .
C13 C14 C15 O6 109.2(5) . .
Gd1 O7 C16 O8 -14.9(8) 2_676 .
Gd1 O7 C16 C13 166.0(3) 2_676 .
C12 C13 C16 O8 -33.7(7) . .
C14 C13 C16 O8 147.9(5) . .
C12 C13 C16 O7 145.4(5) . .
C14 C13 C16 O7 -33.0(6) . .
C21 N3 C17 C18 2.9(11) . .
N3 C17 C18 C19 -2.3(11) . .
C17 C18 C19 C20 0.3(9) . .
C17 C18 C19 C24 -179.6(6) . .
C18 C19 C20 C21 1.1(8) . .
C24 C19 C20 C21 -179.0(5) . .
C17 N3 C21 C20 -1.4(9) . .
C19 C20 C21 N3 -0.6(9) . .
C26 N4 C22 C23 -1.2(9) . .
N4 C22 C23 C24 0.7(10) . .
C22 C23 C24 C25 1.0(9) . .
C22 C23 C24 C19 -178.4(5) . .
C20 C19 C24 C25 3.0(8) . .
C18 C19 C24 C25 -177.1(6) . .
C20 C19 C24 C23 -177.7(5) . .
C18 C19 C24 C23 2.2(8) . .
C23 C24 C25 C26 -1.9(9) . .
C19 C24 C25 C26 177.4(5) . .
C22 N4 C26 C25 0.2(9) . .
C24 C25 C26 N4 1.4(10) . .
