#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:27:07 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564291.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_1564291
loop_
_publ_author_name
'Boukhemis, Ouafa'
'Bendjeddou, Lamia'
'Platas-Iglesias, Carlos'
'Esteban-Gómez, David'
'Carcelli, Mauro'
'Merazig, Hocine'
_publ_section_title
;
 Hydrothermal synthesis of six new lanthanides coordination polymers based
 on 1-H-benzimidazole-5-carboxylic acid: Structure, Hirshfeld analysis,
 thermal and spectroscopic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119740
_journal_paper_doi               10.1016/j.ica.2020.119740
_journal_volume                  510
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H17 Gd N6 O7'
_chemical_formula_sum            'C24 H17 Gd N6 O7'
_chemical_formula_weight         658.69
_chemical_name_systematic
;
Catena-Poly [aqua( μ3-1H-benzimidazole-5-carboxylato κ4 N:O⁵ ,O⁵', O⁵')
( μ2-1H-benzimidazole-5-carboxylato κ2 O⁵ ,O⁵') (
μ2-1H-benzimidazole-5-carboxylato κ2 O⁵ ,O⁵')gadolinium(III)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.662(1)
_cell_angle_beta                 97.485(1)
_cell_angle_gamma                109.596(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8513(2)
_cell_length_b                   11.7031(2)
_cell_length_c                   12.2157(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      2.52
_cell_volume                     1127.64(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012), 
Mercury (Version 1.4; Macrae et al., 2006) and POVRay
(Persistence of Vision Team, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25021
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0252 after correction.
The Ratio of minimum to maximum transmission is 0.8295.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0147P)²+0.6688P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                5460
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C24 H17 Gd N6 O7 '
_cod_database_code               1564291
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_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 0.23284(2) 0.11682(2) 0.51206(2) 0.01405(2) Uani 1 1 d . . . . .
O3 O 0.49416(12) 0.15980(9) 0.63712(9) 0.02020(19) Uani 1 1 d . . . . .
O7 O 0.10897(12) 0.26544(10) 0.50531(10) 0.0226(2) Uani 1 1 d . . . . .
O2 O -0.06782(12) -0.05213(11) 0.68023(9) 0.0239(2) Uani 1 1 d . . . . .
O1W O 0.35597(13) 0.00842(10) 0.37644(10) 0.0213(2) Uani 1 1 d . . . . .
H2W H 0.356(3) 0.017(2) 0.311(2) 0.032 Uiso 1 1 d . . . . .
H1W H 0.399(3) -0.040(2) 0.3777(18) 0.032 Uiso 1 1 d . . . . .
O1 O 0.14749(13) 0.12019(10) 0.68856(9) 0.0226(2) Uani 1 1 d . . . . .
O5 O -0.10955(13) 0.09601(9) 0.49248(9) 0.0215(2) Uani 1 1 d . . . . .
O4 O 0.43469(13) 0.33004(10) 0.68337(10) 0.0252(2) Uani 1 1 d . . . . .
N5 N -0.57476(14) 0.27581(11) 0.43157(11) 0.0189(2) Uani 1 1 d . . . . .
C16 C 1.25879(19) 0.47188(16) 0.87555(15) 0.0299(3) Uani 1 1 d . . . . .
H16 H 1.369132 0.482538 0.891717 0.036 Uiso 1 1 calc R . . . .
N1 N 0.54055(17) 0.18844(13) 1.07508(12) 0.0273(3) Uani 1 1 d . . . . .
H1N H 0.616743 0.251442 1.065533 0.033 Uiso 1 1 calc R . . . .
N3 N 1.13699(16) 0.35880(13) 0.81563(12) 0.0275(3) Uani 1 1 d . . . . .
H3N H 1.147598 0.287900 0.787944 0.033 Uiso 1 1 calc R . . . .
C22 C -0.41085(16) 0.29580(12) 0.42846(12) 0.0160(2) Uani 1 1 d . . . . .
N4 N 1.20865(16) 0.56536(13) 0.90904(12) 0.0287(3) Uani 1 1 d . . . . .
C7 C 0.31398(18) 0.12133(14) 0.89614(13) 0.0230(3) Uani 1 1 d . . . . .
H7 H 0.366530 0.183233 0.863112 0.028 Uiso 1 1 calc R . . . .
C19 C -0.09058(16) 0.37293(13) 0.39912(12) 0.0186(3) Uani 1 1 d . . . . .
H19 H 0.017006 0.397018 0.389494 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5468(2) 0.14034(16) 1.16504(13) 0.0287(3) Uani 1 1 d . . . . .
H8 H 0.638706 0.172455 1.226204 0.034 Uiso 1 1 calc R . . . .
N2 N 0.41220(18) 0.04437(14) 1.15886(11) 0.0291(3) Uani 1 1 d . . . . .
C20 C -0.18547(17) 0.43786(13) 0.36884(12) 0.0188(3) Uani 1 1 d . . . . .
H20 H -0.144295 0.505136 0.338890 0.023 Uiso 1 1 calc R . . . .
C18 C -0.15309(16) 0.27060(12) 0.44445(11) 0.0155(2) Uani 1 1 d . . . . .
N6 N -0.47255(15) 0.43879(11) 0.36162(11) 0.0212(2) Uani 1 1 d . . . . .
H6N H -0.469069 0.500224 0.333565 0.025 Uiso 1 1 calc R . . . .
C3 C 0.08093(19) -0.06570(15) 0.89227(14) 0.0259(3) Uani 1 1 d . . . . .
H3 H -0.021757 -0.128083 0.853061 0.031 Uiso 1 1 calc R . . . .
C15 C 0.83015(18) 0.30069(13) 0.75238(13) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.802043 0.215145 0.713973 0.026 Uiso 1 1 calc R . . . .
C10 C 0.71207(17) 0.35452(13) 0.75671(12) 0.0199(3) Uani 1 1 d . . . . .
C23 C -0.31368(16) 0.23049(12) 0.45808(12) 0.0166(2) Uani 1 1 d . . . . .
H23 H -0.355570 0.161854 0.486237 0.020 Uiso 1 1 calc R . . . .
C24 C -0.60340(18) 0.36334(14) 0.39122(13) 0.0220(3) Uani 1 1 d . . . . .
H24 H -0.704378 0.372350 0.383804 0.026 Uiso 1 1 calc R . . . .
C9 C 0.53733(17) 0.27773(13) 0.69056(12) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.07208(17) 0.03138(13) 0.72923(12) 0.0186(3) Uani 1 1 d . . . . .
C14 C 0.99194(17) 0.38009(14) 0.80784(13) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.15779(17) 0.02927(14) 0.84214(12) 0.0205(3) Uani 1 1 d . . . . .
C12 C 0.9188(2) 0.56265(14) 0.87203(14) 0.0275(3) Uani 1 1 d . . . . .
H12 H 0.946687 0.647903 0.911412 0.033 Uiso 1 1 calc R . . . .
C4 C 0.1544(2) -0.06814(15) 0.99786(14) 0.0286(3) Uani 1 1 d . . . . .
H4 H 0.102194 -0.130449 1.030583 0.034 Uiso 1 1 calc R . . . .
C11 C 0.75766(19) 0.48452(14) 0.81704(14) 0.0250(3) Uani 1 1 d . . . . .
H11 H 0.676556 0.518421 0.819738 0.030 Uiso 1 1 calc R . . . .
C5 C 0.30972(19) 0.02568(14) 1.05439(13) 0.0231(3) Uani 1 1 d . . . . .
C13 C 1.03853(18) 0.50970(14) 0.86668(13) 0.0227(3) Uani 1 1 d . . . . .
C6 C 0.38782(18) 0.11662(14) 1.00148(13) 0.0223(3) Uani 1 1 d . . . . .
C21 C -0.34560(16) 0.39841(12) 0.38501(12) 0.0165(2) Uani 1 1 d . . . . .
C17 C -0.04502(16) 0.20673(12) 0.48278(12) 0.0165(2) Uani 1 1 d . . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1W 142.51(4) . . . yes
O1 Gd1 O3 81.06(4) . . . yes
O1 Gd1 O4 69.23(4) . . . yes
O1 Gd1 O7 83.95(4) . . . yes
O1 Gd1 N5 136.64(4) . . 1_655 yes
O1 Gd1 O2 128.98(4) . . 2_556 yes
O1 Gd1 O5 73.70(4) . . 2_556 yes
O1W Gd1 O3 79.38(4) . . . yes
O1W Gd1 O4 118.37(4) . . . yes
O1W Gd1 O7 133.21(4) . . . yes
O1W Gd1 N5 70.17(4) . . 1_655 yes
O1W Gd1 O2 70.69(4) . . 2_556 yes
O1W Gd1 O5 76.96(4) . . 2_556 yes
O3 Gd1 O4 50.18(4) . . . yes
O3 Gd1 O7 125.61(4) . . . yes
O3 Gd1 N5 80.27(4) . . 1_655 yes
O2 Gd1 O3 148.68(4) 2_556 . . yes
O3 Gd1 O5 96.13(4) . . 2_556 yes
O4 Gd1 O7 75.60(4) . . . yes
O4 Gd1 N5 68.72(4) . . 1_655 yes
O2 Gd1 O4 140.69(4) 2_556 . . yes
O4 Gd1 O5 132.54(4) . . 2_556 yes
O7 Gd1 N5 75.96(4) . . 1_655 yes
O2 Gd1 O7 73.02(4) 2_556 . . yes
O5 Gd1 O7 128.72(4) 2_556 . . yes
O2 Gd1 N5 81.08(4) 2_556 . 1_655 yes
O5 Gd1 N5 147.06(4) 2_556 . 1_655 yes
O2 Gd1 O5 86.16(4) 2_556 . 2_556 yes
Gd1 O1 C1 132.26(10) . . . yes
Gd1 O2 C1 132.31(10) 2_556 . . yes
Gd1 O3 C9 101.02(9) . . . yes
Gd1 O4 C9 87.80(9) . . . yes
Gd1 O5 C17 173.60(10) 2_556 . . yes
Gd1 O7 C17 107.83(9) . . . yes
C6 N1 C8 106.53(14) . . . yes
Gd1 O1W H1W 134.6(16) . . . no
H2W O1W H1W 103(2) . . . no
Gd1 O1W H2W 122.1(18) . . . no
C5 N2 C8 104.08(14) . . . yes
C14 N3 C16 106.20(14) . . . yes
C13 N4 C16 104.14(14) . . . yes
Gd1 N5 C24 127.88(11) 1_455 . . yes
C22 N5 C24 104.46(13) . . . yes
Gd1 N5 C22 127.51(9) 1_455 . . yes
C21 N6 C24 106.88(13) . . . yes
O1 C1 O2 123.78(14) . . . yes
O1 C1 C2 117.25(13) . . . yes
C6 N1 H1N 127.00 . . . no
C8 N1 H1N 127.00 . . . no
O2 C1 C2 118.97(13) . . . yes
C1 C2 C3 120.14(14) . . . no
C1 C2 C7 119.02(14) . . . no
C3 C2 C7 120.84(14) . . . no
C16 N3 H3N 127.00 . . . no
C14 N3 H3N 127.00 . . . no
C2 C3 C4 121.61(16) . . . no
C3 C4 C5 118.11(16) . . . no
N2 C5 C6 109.91(15) . . . yes
N2 C5 C4 130.29(15) . . . yes
C4 C5 C6 119.74(14) . . . no
N1 C6 C5 105.10(13) . . . yes
N1 C6 C7 132.25(15) . . . yes
C5 C6 C7 122.64(15) . . . no
C21 N6 H6N 127.00 . . . no
C24 N6 H6N 127.00 . . . no
C2 C7 C6 116.99(15) . . . no
N1 C8 N2 114.36(15) . . . yes
O3 C9 O4 119.75(14) . . . yes
O3 C9 C10 119.84(14) . . . yes
O4 C9 C10 120.34(13) . . . yes
C9 C10 C11 119.28(14) . . . no
C9 C10 C15 120.27(13) . . . no
C11 C10 C15 120.31(14) . . . no
C10 C11 C12 122.07(16) . . . no
C11 C12 C13 117.96(15) . . . no
C12 C13 C14 119.62(15) . . . no
N4 C13 C14 109.71(14) . . . yes
N4 C13 C12 130.64(15) . . . yes
N3 C14 C15 131.72(15) . . . yes
C13 C14 C15 122.84(15) . . . no
N3 C14 C13 105.39(14) . . . yes
C10 C15 C14 117.19(14) . . . no
N3 C16 N4 114.57(16) . . . yes
O5 C17 O7 121.96(14) . . . yes
O7 C17 C18 118.46(13) . . . yes
O5 C17 C18 119.58(13) . . . yes
C17 C18 C19 120.41(13) . . . no
C17 C18 C23 118.63(12) . . . no
C19 C18 C23 120.93(13) . . . no
C18 C19 C20 121.47(14) . . . no
C19 C20 C21 117.14(14) . . . no
C20 C21 C22 122.28(14) . . . no
N6 C21 C22 105.42(13) . . . yes
N6 C21 C20 132.25(13) . . . yes
N5 C22 C23 130.62(13) . . . yes
N5 C22 C21 109.43(13) . . . yes
C21 C22 C23 119.94(14) . . . no
C18 C23 C22 118.23(13) . . . no
N5 C24 N6 113.82(15) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C2 C7 H7 122.00 . . . no
C6 C7 H7 122.00 . . . no
N1 C8 H8 123.00 . . . no
N2 C8 H8 123.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 121.00 . . . no
C10 C15 H15 121.00 . . . no
C14 C15 H15 121.00 . . . no
N3 C16 H16 123.00 . . . no
N4 C16 H16 123.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 119.00 . . . no
C19 C20 H20 121.00 . . . no
C21 C20 H20 121.00 . . . no
C18 C23 H23 121.00 . . . no
C22 C23 H23 121.00 . . . no
N5 C24 H24 123.00 . . . no
N6 C24 H24 123.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.3717(11) . . yes
Gd1 O1W 2.4386(12) . . yes
Gd1 O3 2.4234(11) . . yes
Gd1 O4 2.7142(12) . . yes
Gd1 O7 2.3574(12) . . yes
Gd1 N5 2.5503(13) . 1_655 yes
Gd1 O2 2.3976(11) . 2_556 yes
Gd1 O5 2.3439(11) . 2_556 yes
Gd1 O5 2.9308(11) . . yes
O1 C1 1.2797(19) . . yes
O2 C1 1.2512(19) . . yes
O3 C9 1.2777(18) . . yes
O4 C9 1.259(2) . . yes
O5 C17 1.2700(17) . . yes
O7 C17 1.2611(19) . . yes
N1 C6 1.381(2) . . yes
N1 C8 1.351(2) . . yes
O1W H2W 0.83(2) . . no
O1W H1W 0.78(3) . . no
N2 C8 1.314(2) . . yes
N2 C5 1.390(2) . . yes
N3 C14 1.383(2) . . yes
N3 C16 1.353(2) . . yes
N4 C16 1.313(2) . . yes
N4 C13 1.393(2) . . yes
N5 C22 1.397(2) . . yes
N5 C24 1.318(2) . . yes
N6 C21 1.380(2) . . yes
N6 C24 1.351(2) . . yes
N1 H1N 0.8600 . . no
C1 C2 1.495(2) . . no
C2 C7 1.391(2) . . no
C2 C3 1.413(2) . . no
C3 C4 1.378(2) . . no
N3 H3N 0.8600 . . no
C4 C5 1.398(2) . . no
C5 C6 1.406(2) . . no
N6 H6N 0.8600 . . no
C6 C7 1.387(2) . . no
C9 C10 1.501(2) . . no
C10 C11 1.415(2) . . no
C10 C15 1.390(2) . . no
C11 C12 1.381(2) . . no
C12 C13 1.397(2) . . no
C13 C14 1.406(2) . . no
C14 C15 1.389(2) . . no
C17 C18 1.490(2) . . no
C18 C19 1.413(2) . . no
C18 C23 1.386(2) . . no
C19 C20 1.378(2) . . no
C20 C21 1.392(2) . . no
C21 C22 1.405(2) . . no
C22 C23 1.395(2) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C7 H7 0.9300 . . no
C8 H8 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
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
_geom_hbond_publ_flag
N1 H1N N4 0.8600 2.1000 2.933(2) 162.00 2_767 yes
N3 H3N O1 0.8600 2.0500 2.8948(19) 168.00 1_655 yes
N6 H6N O4 0.8600 1.9700 2.8064(17) 163.00 2_566 yes
O1W H1W O3 0.78(3) 1.93(3) 2.7052(16) 174.00 2_656 yes
O1W H2W N2 0.83(2) 2.05(2) 2.8673(18) 167.00 1_554 yes
C15 H15 O1W 0.9300 2.4100 3.3038(19) 162.00 2_656 yes
C23 H23 O3 0.9300 2.4100 3.0399(18) 125.00 1_455 yes
C8 H8 Cg6 0.9300 2.4300 3.1959(17) 139.00 1_656 yes
C20 H20 Cg2 0.9300 2.5200 3.2832(16) 139.00 2_666 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Gd1 O1 C1 -41.28(17) . . . . no
O3 Gd1 O1 C1 -100.52(14) . . . . no
O4 Gd1 O1 C1 -151.19(15) . . . . no
O7 Gd1 O1 C1 131.94(14) . . . . no
N5 Gd1 O1 C1 -165.94(12) 1_655 . . . no
O2 Gd1 O1 C1 69.56(15) 2_556 . . . no
O5 Gd1 O1 C1 -1.39(13) 2_556 . . . no
O1 Gd1 O3 C9 -76.70(9) . . . . no
O1W Gd1 O3 C9 135.45(9) . . . . no
O4 Gd1 O3 C9 -6.35(8) . . . . no
O7 Gd1 O3 C9 -0.82(10) . . . . no
N5 Gd1 O3 C9 63.99(9) 1_655 . . . no
O2 Gd1 O3 C9 118.23(10) 2_556 . . . no
O5 Gd1 O3 C9 -149.09(9) 2_556 . . . no
O1 Gd1 O4 C9 102.06(9) . . . . no
O1W Gd1 O4 C9 -37.36(10) . . . . no
O3 Gd1 O4 C9 6.33(8) . . . . no
O7 Gd1 O4 C9 -169.03(9) . . . . no
N5 Gd1 O4 C9 -88.75(9) 1_655 . . . no
O2 Gd1 O4 C9 -131.17(9) 2_556 . . . no
O5 Gd1 O4 C9 61.12(10) 2_556 . . . no
O1 Gd1 O7 C17 -72.22(10) . . . . no
O1W Gd1 O7 C17 102.13(10) . . . . no
O3 Gd1 O7 C17 -146.66(9) . . . . no
O4 Gd1 O7 C17 -142.28(10) . . . . no
N5 Gd1 O7 C17 146.51(10) 1_655 . . . no
O2 Gd1 O7 C17 61.71(9) 2_556 . . . no
O5 Gd1 O7 C17 -8.74(11) 2_556 . . . no
O1 Gd1 N5 C22 96.10(12) . . 1_655 1_655 no
O1 Gd1 N5 C24 -78.67(14) . . 1_655 1_655 no
O1W Gd1 N5 C22 -51.75(11) . . 1_655 1_655 no
O1W Gd1 N5 C24 133.49(13) . . 1_655 1_655 no
O3 Gd1 N5 C22 30.39(11) . . 1_655 1_655 no
O3 Gd1 N5 C24 -144.38(13) . . 1_655 1_655 no
O4 Gd1 N5 C22 81.30(12) . . 1_655 1_655 no
O4 Gd1 N5 C24 -93.46(13) . . 1_655 1_655 no
O7 Gd1 N5 C22 161.07(12) . . 1_655 1_655 no
O7 Gd1 N5 C24 -13.70(12) . . 1_655 1_655 no
O1 Gd1 O2 C1 -33.43(16) . . 2_556 2_556 no
O1W Gd1 O2 C1 109.50(14) . . 2_556 2_556 no
O3 Gd1 O2 C1 127.46(13) . . 2_556 2_556 no
O4 Gd1 O2 C1 -138.97(13) . . 2_556 2_556 no
O7 Gd1 O2 C1 -100.55(14) . . 2_556 2_556 no
Gd1 O1 C1 O2 -58.9(2) . . . . no
Gd1 O1 C1 C2 121.37(13) . . . . no
Gd1 O2 C1 O1 14.0(2) 2_556 . . . no
Gd1 O2 C1 C2 -166.28(10) 2_556 . . . no
Gd1 O3 C9 O4 12.18(15) . . . . no
Gd1 O3 C9 C10 -164.84(11) . . . . no
Gd1 O4 C9 O3 -10.66(13) . . . . no
Gd1 O4 C9 C10 166.34(12) . . . . no
Gd1 O7 C17 O5 15.62(16) . . . . no
Gd1 O7 C17 C18 -164.78(10) . . . . no
C8 N1 C6 C5 -0.38(18) . . . . no
C8 N1 C6 C7 -179.29(18) . . . . no
C6 N1 C8 N2 -0.7(2) . . . . no
C8 N2 C5 C4 175.40(19) . . . . no
C8 N2 C5 C6 -1.65(19) . . . . no
C5 N2 C8 N1 1.5(2) . . . . no
C16 N3 C14 C13 -0.36(17) . . . . no
C16 N3 C14 C15 176.88(17) . . . . no
C14 N3 C16 N4 0.6(2) . . . . no
C16 N4 C13 C12 -177.83(17) . . . . no
C16 N4 C13 C14 0.32(18) . . . . no
C13 N4 C16 N3 -0.6(2) . . . . no
C24 N5 C22 C21 0.13(17) . . . . no
C24 N5 C22 C23 -178.37(15) . . . . no
Gd1 N5 C22 C21 -175.61(9) 1_455 . . . no
Gd1 N5 C22 C23 5.9(2) 1_455 . . . no
C22 N5 C24 N6 0.17(17) . . . . no
Gd1 N5 C24 N6 175.88(9) 1_455 . . . no
C24 N6 C21 C20 177.80(15) . . . . no
C24 N6 C21 C22 0.45(16) . . . . no
C21 N6 C24 N5 -0.40(18) . . . . no
O1 C1 C2 C3 179.56(15) . . . . no
O1 C1 C2 C7 -0.9(2) . . . . no
O2 C1 C2 C3 -0.2(2) . . . . no
O2 C1 C2 C7 179.39(15) . . . . no
C1 C2 C3 C4 -178.04(16) . . . . no
C7 C2 C3 C4 2.4(3) . . . . no
C1 C2 C7 C6 179.18(14) . . . . no
C3 C2 C7 C6 -1.3(2) . . . . no
C2 C3 C4 C5 -0.8(3) . . . . no
C3 C4 C5 N2 -178.54(17) . . . . no
C3 C4 C5 C6 -1.7(3) . . . . no
N2 C5 C6 N1 1.27(19) . . . . no
N2 C5 C6 C7 -179.68(15) . . . . no
C4 C5 C6 N1 -176.14(16) . . . . no
C4 C5 C6 C7 2.9(3) . . . . no
N1 C6 C7 C2 177.42(17) . . . . no
C5 C6 C7 C2 -1.3(2) . . . . no
O3 C9 C10 C11 -178.99(14) . . . . no
O3 C9 C10 C15 5.3(2) . . . . no
O4 C9 C10 C11 4.0(2) . . . . no
O4 C9 C10 C15 -171.73(14) . . . . no
C9 C10 C11 C12 -174.91(14) . . . . no
C15 C10 C11 C12 0.8(2) . . . . no
C9 C10 C15 C14 174.83(13) . . . . no
C11 C10 C15 C14 -0.9(2) . . . . no
C10 C11 C12 C13 0.1(2) . . . . no
C11 C12 C13 N4 177.09(16) . . . . no
C11 C12 C13 C14 -0.9(2) . . . . no
N4 C13 C14 N3 0.03(18) . . . . no
N4 C13 C14 C15 -177.52(14) . . . . no
C12 C13 C14 N3 178.41(14) . . . . no
C12 C13 C14 C15 0.9(2) . . . . no
N3 C14 C15 C10 -176.80(16) . . . . no
C13 C14 C15 C10 0.0(2) . . . . no
O5 C17 C18 C19 -160.44(13) . . . . no
O5 C17 C18 C23 21.83(19) . . . . no
O7 C17 C18 C19 20.0(2) . . . . no
O7 C17 C18 C23 -157.78(13) . . . . no
C17 C18 C19 C20 -176.51(13) . . . . no
C23 C18 C19 C20 1.2(2) . . . . no
C17 C18 C23 C22 176.20(12) . . . . no
C19 C18 C23 C22 -1.5(2) . . . . no
C18 C19 C20 C21 0.1(2) . . . . no
C19 C20 C21 N6 -177.98(15) . . . . no
C19 C20 C21 C22 -1.0(2) . . . . no
N6 C21 C22 N5 -0.36(16) . . . . no
N6 C21 C22 C23 178.32(13) . . . . no
C20 C21 C22 N5 -178.05(13) . . . . no
C20 C21 C22 C23 0.6(2) . . . . no
N5 C22 C23 C18 179.00(14) . . . . no
C21 C22 C23 C18 0.6(2) . . . . no
