#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014669.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_7014669
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Yanagi, Katsuya'
'Kaziki, Toru'
'Kitazawa, Takafumi'
'Hasegawa, Miki'
_publ_section_title
;
 Luminescence tuning of imidazole-based lanthanide(iii) complexes [Ln =
 Sm, Eu, Gd, Tb, Dy].
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2249
_journal_page_last               2256
_journal_paper_doi               10.1039/c0dt01046d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C21 H40 Gd N13 O14'
_chemical_formula_weight         855.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.850(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1450(10)
_cell_length_b                   21.166(2)
_cell_length_c                   16.3695(17)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.31
_cell_volume                     3364.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24121
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.5777
_exptl_absorpt_correction_T_min  0.3720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0378
_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)+(0.0548P)²+0.9973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                7579
_reflns_number_total             9473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01046D.TXT
_cod_data_source_block           3_GdMe3L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3556(4) 0.69058(19) 0.2736(3) 0.0324(8) Uani 1 1 d . . .
H1A H 0.4374 0.6806 0.3220 0.039 Uiso 1 1 calc R . .
H1B H 0.3580 0.6627 0.2255 0.039 Uiso 1 1 calc R . .
C2 C 0.2268(4) 0.6753(2) 0.2999(3) 0.0352(9) Uani 1 1 d . . .
H2A H 0.2172 0.6290 0.3040 0.042 Uiso 1 1 calc R . .
H2B H 0.2343 0.6940 0.3565 0.042 Uiso 1 1 calc R . .
C3 C -0.0087(4) 0.6715(2) 0.2201(2) 0.0310(8) Uani 1 1 d . . .
H3 H -0.0172 0.6335 0.2490 0.037 Uiso 1 1 calc R . .
C4 C -0.1252(4) 0.69878(18) 0.1558(2) 0.0279(7) Uani 1 1 d . . .
C5 C -0.2436(3) 0.75925(19) 0.0569(2) 0.0281(7) Uani 1 1 d . . .
H5 H -0.2687 0.7927 0.0167 0.034 Uiso 1 1 calc R . .
C6 C -0.3312(4) 0.7140(2) 0.0696(2) 0.0312(8) Uani 1 1 d . . .
H6 H -0.4264 0.7101 0.0402 0.037 Uiso 1 1 calc R . .
C7 C -0.3081(4) 0.6211(2) 0.1702(3) 0.0453(11) Uani 1 1 d . . .
H7A H -0.2575 0.5830 0.1633 0.068 Uiso 1 1 calc R . .
H7B H -0.4064 0.6152 0.1414 0.068 Uiso 1 1 calc R . .
H7C H -0.2945 0.6291 0.2310 0.068 Uiso 1 1 calc R . .
C8 C 0.4325(4) 0.79910(19) 0.3215(2) 0.0306(8) Uani 1 1 d . . .
H8A H 0.4495 0.8411 0.3001 0.037 Uiso 1 1 calc R . .
H8B H 0.5228 0.7809 0.3532 0.037 Uiso 1 1 calc R . .
C9 C 0.3458(4) 0.8070(2) 0.3820(2) 0.0342(9) Uani 1 1 d . . .
H9A H 0.3497 0.7681 0.4160 0.041 Uiso 1 1 calc R . .
H9B H 0.3820 0.8424 0.4218 0.041 Uiso 1 1 calc R . .
C10 C 0.1255(4) 0.8498(2) 0.3684(2) 0.0303(8) Uani 1 1 d . . .
H10 H 0.1568 0.8604 0.4273 0.036 Uiso 1 1 calc R . .
C11 C -0.0125(4) 0.86694(19) 0.3161(2) 0.0285(7) Uani 1 1 d . . .
C12 C -0.1861(4) 0.8791(2) 0.2053(2) 0.0331(8) Uani 1 1 d . . .
H12 H -0.2444 0.8776 0.1483 0.040 Uiso 1 1 calc R . .
C13 C -0.2201(4) 0.9060(2) 0.2720(3) 0.0374(9) Uani 1 1 d . . .
H13 H -0.3043 0.9264 0.2700 0.045 Uiso 1 1 calc R . .
C14 C -0.0979(5) 0.9204(2) 0.4285(3) 0.0464(11) Uani 1 1 d . . .
H14A H -0.1244 0.8866 0.4614 0.070 Uiso 1 1 calc R . .
H14B H -0.1591 0.9568 0.4251 0.070 Uiso 1 1 calc R . .
H14C H -0.0026 0.9332 0.4566 0.070 Uiso 1 1 calc R . .
C15 C 0.4543(3) 0.75708(19) 0.1886(2) 0.0287(8) Uani 1 1 d . . .
H15A H 0.4211 0.7238 0.1449 0.034 Uiso 1 1 calc R . .
H15B H 0.5501 0.7467 0.2214 0.034 Uiso 1 1 calc R . .
C16 C 0.4522(3) 0.82042(18) 0.1446(2) 0.0287(8) Uani 1 1 d . . .
H16A H 0.4993 0.8527 0.1867 0.034 Uiso 1 1 calc R . .
H16B H 0.5013 0.8170 0.1005 0.034 Uiso 1 1 calc R . .
C17 C 0.2786(3) 0.87465(18) 0.0389(2) 0.0249(7) Uani 1 1 d . . .
H17 H 0.3475 0.8886 0.0142 0.030 Uiso 1 1 calc R . .
C18 C 0.1348(3) 0.89307(16) 0.00331(19) 0.0222(6) Uani 1 1 d . . .
C19 C -0.0819(3) 0.90329(17) -0.0152(2) 0.0264(7) Uani 1 1 d . . .
H19 H -0.1714 0.8987 -0.0086 0.032 Uiso 1 1 calc R . .
C20 C -0.0503(4) 0.94127(18) -0.0742(2) 0.0293(8) Uani 1 1 d . . .
H20 H -0.1120 0.9671 -0.1155 0.035 Uiso 1 1 calc R . .
C21 C 0.1706(4) 0.9668(2) -0.1098(3) 0.0394(9) Uani 1 1 d . . .
H21A H 0.2452 0.9905 -0.0702 0.059 Uiso 1 1 calc R . .
H21B H 0.1115 0.9959 -0.1510 0.059 Uiso 1 1 calc R . .
H21C H 0.2098 0.9354 -0.1402 0.059 Uiso 1 1 calc R . .
Gd1 Gd 0.120628(14) 0.806126(9) 0.167915(8) 0.01997(6) Uani 1 1 d . . .
H1W H 0.147(6) 0.930(3) 0.236(4) 0.066(18) Uiso 1 1 d . . .
H2W H 0.259(5) 0.932(2) 0.206(3) 0.045(15) Uiso 1 1 d . . .
N1 N 0.3661(3) 0.75747(15) 0.24757(17) 0.0247(6) Uani 1 1 d . . .
N2 N 0.1054(3) 0.70117(15) 0.23592(19) 0.0284(7) Uani 1 1 d . . .
N3 N -0.1133(3) 0.74932(15) 0.11109(17) 0.0246(6) Uani 1 1 d . . .
N4 N -0.2564(3) 0.67571(16) 0.1320(2) 0.0297(7) Uani 1 1 d . . .
N5 N 0.2024(3) 0.82012(15) 0.33229(18) 0.0286(7) Uani 1 1 d . . .
N6 N -0.0549(3) 0.85458(16) 0.23235(18) 0.0278(6) Uani 1 1 d . . .
N7 N -0.1089(3) 0.89770(18) 0.34256(19) 0.0339(7) Uani 1 1 d . . .
N8 N 0.3081(3) 0.83904(16) 0.10466(17) 0.0252(6) Uani 1 1 d . . .
N9 N 0.0338(3) 0.87261(14) 0.03345(16) 0.0232(6) Uani 1 1 d . . .
N10 N 0.0891(3) 0.93459(14) -0.06190(17) 0.0250(6) Uani 1 1 d . . .
N11 N 0.0370(4) 0.50104(18) 0.3188(3) 0.0515(10) Uani 1 1 d . . .
N12 N 0.3513(5) 0.5288(2) 0.1506(3) 0.0638(13) Uani 1 1 d . . .
N13 N 0.3309(3) 0.76816(17) 0.9082(2) 0.0349(7) Uani 1 1 d . . .
O1 O 0.1899(4) 0.91529(15) 0.20663(18) 0.0369(7) Uani 1 1 d . . .
O2 O 0.1434(3) 0.72925(14) 0.06179(16) 0.0321(6) Uani 1 1 d . . .
O3 O -0.0646(3) 0.53498(16) 0.3069(2) 0.0560(9) Uani 1 1 d . . .
O4 O 0.1350(4) 0.5059(2) 0.3862(3) 0.0823(14) Uani 1 1 d . . .
O5 O 0.0456(4) 0.46195(19) 0.2635(3) 0.0792(13) Uani 1 1 d . . .
O6 O 0.4321(6) 0.5081(3) 0.2103(3) 0.124(2) Uani 1 1 d . . .
O7 O 0.2751(8) 0.4816(3) 0.1101(6) 0.178(4) Uani 1 1 d . . .
O8 O 0.3566(4) 0.5733(2) 0.1078(2) 0.0659(11) Uani 1 1 d . . .
O9 O 0.3237(3) 0.72794(17) 0.9627(2) 0.0466(8) Uani 1 1 d . . .
O10 O 0.4434(4) 0.7743(2) 0.8919(3) 0.0681(11) Uani 1 1 d . . .
O11 O 0.2293(4) 0.80103(16) 0.8730(2) 0.0570(10) Uani 1 1 d . . .
O12 O 0.0719(4) 0.61403(19) 0.4758(2) 0.0622(10) Uani 1 1 d . . .
O13 O 0.0668(5) 0.6036(2) 0.0397(3) 0.1018(19) Uani 1 1 d . . .
O14 O 0.9123(8) 0.5112(5) 0.0868(4) 0.180(4) Uani 1 1 d . . .
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
_geom_angle_publ_flag
N1 C1 C2 114.8(3) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 109.3(3) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 116.8(3) . . ?
N2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N3 C4 N4 111.7(3) . . ?
N3 C4 C3 122.5(3) . . ?
N4 C4 C3 125.8(3) . . ?
C6 C5 N3 109.9(3) . . ?
C6 C5 H5 125.0 . . ?
N3 C5 H5 125.0 . . ?
N4 C6 C5 106.8(3) . . ?
N4 C6 H6 126.6 . . ?
C5 C6 H6 126.6 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 112.7(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N5 C9 C8 109.2(3) . . ?
N5 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N5 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N5 C10 C11 117.6(3) . . ?
N5 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
N6 C11 N7 112.1(3) . . ?
N6 C11 C10 121.5(3) . . ?
N7 C11 C10 126.4(3) . . ?
C13 C12 N6 110.3(3) . . ?
C13 C12 H12 124.9 . . ?
N6 C12 H12 124.9 . . ?
C12 C13 N7 106.5(3) . . ?
C12 C13 H13 126.7 . . ?
N7 C13 H13 126.7 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 111.9(3) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N8 C16 C15 108.8(3) . . ?
N8 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N8 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N8 C17 C18 117.2(3) . . ?
N8 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
N9 C18 N10 112.2(3) . . ?
N9 C18 C17 123.6(3) . . ?
N10 C18 C17 124.2(3) . . ?
C20 C19 N9 110.6(3) . . ?
C20 C19 H19 124.7 . . ?
N9 C19 H19 124.7 . . ?
C19 C20 N10 106.1(3) . . ?
C19 C20 H20 126.9 . . ?
N10 C20 H20 126.9 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 Gd1 O1 137.36(10) . . ?
O2 Gd1 N2 75.89(9) . . ?
O1 Gd1 N2 140.51(10) . . ?
O2 Gd1 N8 69.65(10) . . ?
O1 Gd1 N8 69.50(11) . . ?
N2 Gd1 N8 125.41(10) . . ?
O2 Gd1 N6 142.10(9) . . ?
O1 Gd1 N6 72.16(11) . . ?
N2 Gd1 N6 91.86(11) . . ?
N8 Gd1 N6 140.01(11) . . ?
O2 Gd1 N9 80.41(9) . . ?
O1 Gd1 N9 72.72(9) . . ?
N2 Gd1 N9 145.36(9) . . ?
N8 Gd1 N9 66.67(9) . . ?
N6 Gd1 N9 91.56(9) . . ?
O2 Gd1 N3 72.52(9) . . ?
O1 Gd1 N3 134.33(11) . . ?
N2 Gd1 N3 65.11(9) . . ?
N8 Gd1 N3 135.00(9) . . ?
N6 Gd1 N3 69.81(10) . . ?
N9 Gd1 N3 83.93(9) . . ?
O2 Gd1 N5 138.36(10) . . ?
O1 Gd1 N5 68.99(10) . . ?
N2 Gd1 N5 71.53(10) . . ?
N8 Gd1 N5 110.07(9) . . ?
N6 Gd1 N5 64.79(9) . . ?
N9 Gd1 N5 139.53(10) . . ?
N3 Gd1 N5 114.30(9) . . ?
O2 Gd1 N1 79.78(9) . . ?
O1 Gd1 N1 94.64(10) . . ?
N2 Gd1 N1 66.99(10) . . ?
N8 Gd1 N1 66.22(9) . . ?
N6 Gd1 N1 128.56(9) . . ?
N9 Gd1 N1 132.70(9) . . ?
N3 Gd1 N1 128.93(10) . . ?
N5 Gd1 N1 64.09(9) . . ?
C8 N1 C1 112.4(3) . . ?
C8 N1 C15 108.3(3) . . ?
C1 N1 C15 106.6(3) . . ?
C8 N1 Gd1 107.9(2) . . ?
C1 N1 Gd1 111.9(2) . . ?
C15 N1 Gd1 109.63(18) . . ?
C3 N2 C2 119.0(3) . . ?
C3 N2 Gd1 120.9(2) . . ?
C2 N2 Gd1 119.9(2) . . ?
C4 N3 C5 104.8(3) . . ?
C4 N3 Gd1 113.5(2) . . ?
C5 N3 Gd1 140.5(2) . . ?
C6 N4 C4 106.8(3) . . ?
C6 N4 C7 126.7(3) . . ?
C4 N4 C7 126.5(3) . . ?
C10 N5 C9 118.4(3) . . ?
C10 N5 Gd1 118.9(2) . . ?
C9 N5 Gd1 121.3(2) . . ?
C11 N6 C12 104.4(3) . . ?
C11 N6 Gd1 116.7(2) . . ?
C12 N6 Gd1 138.5(2) . . ?
C11 N7 C13 106.7(3) . . ?
C11 N7 C14 127.5(3) . . ?
C13 N7 C14 125.8(4) . . ?
C17 N8 C16 119.5(3) . . ?
C17 N8 Gd1 119.4(2) . . ?
C16 N8 Gd1 121.1(2) . . ?
C18 N9 C19 104.6(3) . . ?
C18 N9 Gd1 112.9(2) . . ?
C19 N9 Gd1 141.7(2) . . ?
C18 N10 C20 106.5(3) . . ?
C18 N10 C21 127.3(3) . . ?
C20 N10 C21 126.2(3) . . ?
O3 N11 O5 120.4(5) . . ?
O3 N11 O4 120.5(5) . . ?
O5 N11 O4 119.1(4) . . ?
O6 N12 O8 130.9(5) . . ?
O6 N12 O7 107.8(6) . . ?
O8 N12 O7 115.1(6) . . ?
O11 N13 O10 122.0(4) . . ?
O11 N13 O9 120.0(4) . . ?
O10 N13 O9 118.0(4) . . ?
Gd1 O1 H1W 111(4) . . ?
Gd1 O1 H2W 128(4) . . ?
H1W O1 H2W 118(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.491(5) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.471(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.276(5) . ?
C3 C4 1.455(5) . ?
C3 H3 0.9500 . ?
C4 N3 1.321(5) . ?
C4 N4 1.364(4) . ?
C5 C6 1.362(5) . ?
C5 N3 1.378(4) . ?
C5 H5 0.9500 . ?
C6 N4 1.351(5) . ?
C6 H6 0.9500 . ?
C7 N4 1.480(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.491(4) . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.473(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.273(5) . ?
C10 C11 1.460(5) . ?
C10 H10 0.9500 . ?
C11 N6 1.338(4) . ?
C11 N7 1.347(5) . ?
C12 C13 1.360(6) . ?
C12 N6 1.376(5) . ?
C12 H12 0.9500 . ?
C13 N7 1.372(5) . ?
C13 H13 0.9500 . ?
C14 N7 1.460(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.494(4) . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N8 1.472(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N8 1.277(4) . ?
C17 C18 1.458(5) . ?
C17 H17 0.9500 . ?
C18 N9 1.333(4) . ?
C18 N10 1.356(4) . ?
C19 C20 1.365(5) . ?
C19 N9 1.375(4) . ?
C19 H19 0.9500 . ?
C20 N10 1.376(5) . ?
C20 H20 0.9500 . ?
C21 N10 1.462(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Gd1 O2 2.439(3) . ?
Gd1 O1 2.445(3) . ?
Gd1 N2 2.509(3) . ?
Gd1 N8 2.513(3) . ?
Gd1 N6 2.535(3) . ?
Gd1 N9 2.545(3) . ?
Gd1 N3 2.581(3) . ?
Gd1 N5 2.593(3) . ?
Gd1 N1 2.661(3) . ?
N11 O3 1.225(5) . ?
N11 O5 1.248(6) . ?
N11 O4 1.256(6) . ?
N12 O6 1.163(6) . ?
N12 O8 1.185(5) . ?
N12 O7 1.318(8) . ?
N13 O11 1.239(5) . ?
N13 O10 1.250(5) . ?
N13 O9 1.251(5) . ?
O1 H1W 0.80(6) . ?
O1 H2W 0.79(5) . ?
