#------------------------------------------------------------------------------
#$Date: 2019-09-04 09:57:46 +0200 (Wed 04 de Sep de 2019) $
#$Revision: 217984 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/36/7233655.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_7233655
loop_
_publ_author_name
'Cheng-Hui Zeng'
'Jing-Ling Wang'
'Yang-Yi Yang'
'Tian-Shu Chu'
'Sheng-Liang Zhong'
'Seik Weng Ng'
'Wing-Tak Wong'
_publ_section_title
;
 Lanthanide CPs: the guest-tunable drastic changes of luminescent quantum
 yields, and two photon luminescence
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2235
_journal_page_last               2242
_journal_paper_doi               10.1039/C3TC32309A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'Gd1 (C3 H7 N O) (C13 H10 N O2)3'
_chemical_formula_sum            'C42 H37 Gd N4 O7'
_chemical_formula_weight         867.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.345(2)
_cell_angle_beta                 96.112(2)
_cell_angle_gamma                98.502(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2990(2)
_cell_length_b                   13.8249(4)
_cell_length_c                   14.4792(4)
_cell_measurement_reflns_used    14317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5740
_cell_measurement_theta_min      3.1002
_cell_volume                     1810.88(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36689
_diffrn_reflns_theta_full        76.78
_diffrn_reflns_theta_max         76.78
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    12.328
_exptl_absorpt_correction_T_max  0.5777
_exptl_absorpt_correction_T_min  0.1918
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.141
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+28.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                7159
_reflns_number_total             7584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_database_code               7233655
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.69945(4) 0.46040(3) 0.50651(2) 0.00775(12) Uani 1 1 d . . .
O1 O 0.9112(5) 0.5520(4) 0.5814(3) 0.0134(10) Uani 1 1 d U . .
O2 O 1.1533(5) 0.5993(4) 0.6049(3) 0.0149(10) Uani 1 1 d U . .
O3 O 0.6039(5) 0.6078(4) 0.5487(3) 0.0138(10) Uani 1 1 d U . .
O4 O 0.4278(5) 0.6958(4) 0.5659(4) 0.0152(10) Uani 1 1 d U . .
O5 O 0.6304(5) 0.5154(4) 0.3666(3) 0.0155(10) Uani 1 1 d U . .
O6 O 0.4163(5) 0.5712(4) 0.3620(3) 0.0132(10) Uani 1 1 d U . .
O7 O 0.8176(6) 0.3436(4) 0.5832(4) 0.0179(11) Uani 1 1 d U . .
N1 N 1.2732(7) 0.6930(5) 0.7748(4) 0.0172(13) Uani 1 1 d U . .
H1 H 1.2740 0.6881 0.7137 0.021 Uiso 1 1 calc R . .
N2 N 0.4898(7) 0.8884(5) 0.6223(5) 0.0190(13) Uani 1 1 d U . .
H2 H 0.4256 0.8397 0.5895 0.023 Uiso 1 1 calc R . .
N3 N 0.3376(6) 0.6663(5) 0.2193(4) 0.0157(12) Uani 1 1 d U . .
H3 H 0.3180 0.6462 0.2725 0.019 Uiso 1 1 calc R . .
N4 N 0.9682(7) 0.2293(5) 0.5692(5) 0.0177(13) Uani 1 1 d U . .
C1 C 1.0315(7) 0.5830(5) 0.6354(5) 0.0114(13) Uani 1 1 d U . .
C2 C 1.0258(7) 0.6001(5) 0.7392(5) 0.0126(13) Uani 1 1 d U . .
C3 C 0.8971(8) 0.5598(6) 0.7715(5) 0.0171(14) Uani 1 1 d U . .
H3A H 0.8168 0.5265 0.7272 0.021 Uiso 1 1 calc R . .
C4 C 0.8830(8) 0.5668(6) 0.8661(5) 0.0204(16) Uani 1 1 d U . .
H4 H 0.7942 0.5394 0.8867 0.024 Uiso 1 1 calc R . .
C5 C 1.0014(9) 0.6148(6) 0.9305(5) 0.0206(16) Uani 1 1 d U . .
H5 H 0.9947 0.6185 0.9959 0.025 Uiso 1 1 calc R . .
C6 C 1.1290(8) 0.6573(6) 0.9002(5) 0.0191(15) Uani 1 1 d U . .
H6 H 1.2078 0.6912 0.9454 0.023 Uiso 1 1 calc R . .
C7 C 1.1447(8) 0.6516(5) 0.8050(5) 0.0139(13) Uani 1 1 d U . .
C8 C 1.4033(8) 0.7424(6) 0.8315(5) 0.0157(14) Uani 1 1 d U . .
C9 C 1.5384(8) 0.7167(6) 0.8107(5) 0.0176(15) Uani 1 1 d U . .
H9 H 1.5406 0.6635 0.7626 0.021 Uiso 1 1 calc R . .
C10 C 1.6677(9) 0.7687(6) 0.8602(6) 0.0232(16) Uani 1 1 d U . .
H10 H 1.7588 0.7530 0.8438 0.028 Uiso 1 1 calc R . .
C11 C 1.6662(9) 0.8430(6) 0.9330(6) 0.0258(17) Uani 1 1 d U . .
H11 H 1.7557 0.8777 0.9674 0.031 Uiso 1 1 calc R . .
C12 C 1.5344(9) 0.8669(6) 0.9557(6) 0.0234(17) Uani 1 1 d U . .
H12 H 1.5332 0.9169 1.0070 0.028 Uiso 1 1 calc R . .
C13 C 1.4036(8) 0.8187(6) 0.9043(5) 0.0199(15) Uani 1 1 d U . .
H13 H 1.3136 0.8377 0.9188 0.024 Uiso 1 1 calc R . .
C14 C 0.5630(7) 0.6905(5) 0.5741(5) 0.0104(12) Uani 1 1 d U . .
C15 C 0.6728(8) 0.7796(5) 0.6146(5) 0.0141(14) Uani 1 1 d U . .
C16 C 0.8178(8) 0.7666(6) 0.6339(6) 0.0198(15) Uani 1 1 d U . .
H16 H 0.8430 0.7033 0.6163 0.024 Uiso 1 1 calc R . .
C17 C 0.9260(9) 0.8422(6) 0.6775(6) 0.0263(18) Uani 1 1 d U . .
H17 H 1.0238 0.8313 0.6920 0.032 Uiso 1 1 calc R . .
C18 C 0.8880(9) 0.9353(6) 0.6999(6) 0.0246(17) Uani 1 1 d U . .
H18 H 0.9619 0.9889 0.7285 0.029 Uiso 1 1 calc R . .
C19 C 0.7459(8) 0.9518(6) 0.6815(5) 0.0198(15) Uani 1 1 d U . .
H19 H 0.7234 1.0160 0.6985 0.024 Uiso 1 1 calc R . .
C20 C 0.6336(8) 0.8746(5) 0.6378(5) 0.0153(14) Uani 1 1 d U . .
C21 C 0.4387(8) 0.9771(5) 0.6561(5) 0.0157(14) Uani 1 1 d U . .
C22 C 0.4760(9) 1.0647(6) 0.6188(6) 0.0235(17) Uani 1 1 d U . .
H22 H 0.5378 1.0655 0.5706 0.028 Uiso 1 1 calc R . .
C23 C 0.4244(9) 1.1499(6) 0.6508(6) 0.0231(16) Uani 1 1 d U . .
H23 H 0.4510 1.2092 0.6256 0.028 Uiso 1 1 calc R . .
C24 C 0.3323(9) 1.1473(7) 0.7209(6) 0.0261(18) Uani 1 1 d U . .
H24 H 0.2965 1.2056 0.7436 0.031 Uiso 1 1 calc R . .
C25 C 0.2923(9) 1.0613(7) 0.7581(6) 0.0270(18) Uani 1 1 d U . .
H25 H 0.2291 1.0603 0.8055 0.032 Uiso 1 1 calc R . .
C26 C 0.3458(8) 0.9762(6) 0.7250(6) 0.0207(15) Uani 1 1 d U . .
H26 H 0.3184 0.9168 0.7500 0.025 Uiso 1 1 calc R . .
C27 C 0.5304(7) 0.5546(5) 0.3257(5) 0.0125(13) Uani 1 1 d U . .
C28 C 0.5489(7) 0.5808(5) 0.2307(5) 0.0123(13) Uani 1 1 d U . .
C29 C 0.6666(8) 0.5492(5) 0.1882(5) 0.0150(14) Uani 1 1 d U . .
H29 H 0.7307 0.5148 0.2219 0.018 Uiso 1 1 calc R . .
C30 C 0.6915(8) 0.5667(6) 0.0995(5) 0.0183(15) Uani 1 1 d U . .
H30 H 0.7724 0.5456 0.0725 0.022 Uiso 1 1 calc R . .
C31 C 0.5964(9) 0.6157(6) 0.0502(5) 0.0195(15) Uani 1 1 d U . .
H31 H 0.6110 0.6265 -0.0118 0.023 Uiso 1 1 calc R . .
C32 C 0.4811(8) 0.6490(6) 0.0896(5) 0.0180(15) Uani 1 1 d U . .
H32 H 0.4193 0.6840 0.0548 0.022 Uiso 1 1 calc R . .
C33 C 0.4525(8) 0.6323(5) 0.1806(5) 0.0137(13) Uani 1 1 d U . .
C34 C 0.2475(8) 0.7299(6) 0.1834(5) 0.0149(14) Uani 1 1 d U . .
C35 C 0.3053(9) 0.8146(6) 0.1476(5) 0.0194(15) Uani 1 1 d U . .
H35 H 0.4079 0.8300 0.1460 0.023 Uiso 1 1 calc R . .
C36 C 0.2124(9) 0.8766(6) 0.1142(5) 0.0220(16) Uani 1 1 d U . .
H36 H 0.2525 0.9339 0.0898 0.026 Uiso 1 1 calc R . .
C37 C 0.0636(9) 0.8559(6) 0.1163(5) 0.0225(16) Uani 1 1 d U . .
H37 H 0.0010 0.8976 0.0920 0.027 Uiso 1 1 calc R . .
C38 C 0.0055(9) 0.7733(6) 0.1543(5) 0.0221(16) Uani 1 1 d U . .
H38 H -0.0969 0.7596 0.1572 0.027 Uiso 1 1 calc R . .
C39 C 0.0967(8) 0.7104(6) 0.1881(5) 0.0190(15) Uani 1 1 d U . .
H39 H 0.0563 0.6544 0.2142 0.023 Uiso 1 1 calc R . .
C40 C 0.8389(8) 0.2568(6) 0.5623(5) 0.0180(15) Uani 1 1 d U . .
H40 H 0.7558 0.2074 0.5401 0.022 Uiso 1 1 calc R . .
C41 C 1.0985(8) 0.3025(6) 0.6031(6) 0.0248(17) Uani 1 1 d U . .
H41A H 1.0803 0.3676 0.5895 0.037 Uiso 1 1 calc R . .
H41B H 1.1810 0.2844 0.5716 0.037 Uiso 1 1 calc R . .
H41C H 1.1221 0.3048 0.6710 0.037 Uiso 1 1 calc R . .
C42 C 0.9857(10) 0.1271(7) 0.5531(7) 0.033(2) Uani 1 1 d U . .
H42A H 0.8922 0.0867 0.5246 0.049 Uiso 1 1 calc R . .
H42B H 1.0169 0.1058 0.6130 0.049 Uiso 1 1 calc R . .
H42C H 1.0600 0.1192 0.5107 0.049 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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
O1 Gd1 O5 111.02(18) . .
O1 Gd1 O6 98.73(17) . 2_666
O5 Gd1 O6 134.80(17) . 2_666
O1 Gd1 O4 148.04(18) . 2_666
O5 Gd1 O4 85.96(18) . 2_666
O6 Gd1 O4 85.95(17) 2_666 2_666
O1 Gd1 O2 85.26(17) . 2_766
O5 Gd1 O2 72.43(17) . 2_766
O6 Gd1 O2 145.54(18) 2_666 2_766
O4 Gd1 O2 74.03(17) 2_666 2_766
O1 Gd1 O3 82.95(17) . .
O5 Gd1 O3 74.24(17) . .
O6 Gd1 O3 76.67(17) 2_666 .
O4 Gd1 O3 128.60(17) 2_666 .
O2 Gd1 O3 137.61(17) 2_766 .
O1 Gd1 O7 76.48(18) . .
O5 Gd1 O7 147.20(18) . .
O6 Gd1 O7 71.21(17) 2_666 .
O4 Gd1 O7 75.22(18) 2_666 .
O2 Gd1 O7 76.62(17) 2_766 .
O3 Gd1 O7 138.28(17) . .
O1 Gd1 O3 161.05(16) . 2_666
O5 Gd1 O3 71.20(16) . 2_666
O6 Gd1 O3 70.09(15) 2_666 2_666
O4 Gd1 O3 49.02(15) 2_666 2_666
O2 Gd1 O3 112.74(15) 2_766 2_666
O3 Gd1 O3 79.62(16) . 2_666
O7 Gd1 O3 112.36(16) . 2_666
C1 O1 Gd1 164.1(5) . .
C1 O2 Gd1 144.5(5) . 2_766
C14 O3 Gd1 175.4(4) . .
C14 O3 Gd1 84.2(4) . 2_666
Gd1 O3 Gd1 100.38(16) . 2_666
C14 O4 Gd1 107.3(4) . 2_666
C27 O5 Gd1 141.9(4) . .
C27 O6 Gd1 139.4(4) . 2_666
C40 O7 Gd1 136.6(5) . .
C7 N1 C8 127.2(6) . .
C7 N1 H1 116.4 . .
C8 N1 H1 116.4 . .
C20 N2 C21 123.9(6) . .
C20 N2 H2 118.0 . .
C21 N2 H2 118.0 . .
C33 N3 C34 127.3(6) . .
C33 N3 H3B 116.3 . .
C34 N3 H3B 116.3 . .
C40 N4 C42 122.2(7) . .
C40 N4 C41 119.7(7) . .
C42 N4 C41 117.8(7) . .
O2 C1 O1 122.6(6) . .
O2 C1 C2 119.2(6) . .
O1 C1 C2 118.1(6) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 117.3(6) . .
C7 C2 C1 123.5(6) . .
C4 C3 C2 122.0(7) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 118.6(7) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 120.5(7) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 121.6(7) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
N1 C7 C6 121.6(6) . .
N1 C7 C2 120.4(6) . .
C6 C7 C2 118.0(7) . .
C13 C8 C9 118.6(7) . .
C13 C8 N1 122.5(7) . .
C9 C8 N1 118.8(7) . .
C10 C9 C8 120.1(7) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.7(8) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 119.7(7) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.5(8) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C8 120.4(7) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
O4 C14 O3 119.3(6) . .
O4 C14 C15 120.0(6) . .
O3 C14 C15 120.7(6) . .
C16 C15 C20 119.7(7) . .
C16 C15 C14 117.5(6) . .
C20 C15 C14 122.7(6) . .
C17 C16 C15 122.3(7) . .
C17 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C16 C17 C18 118.0(8) . .
C16 C17 H17 121.0 . .
C18 C17 H17 121.0 . .
C17 C18 C19 121.7(7) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C20 120.8(7) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
N2 C20 C19 121.8(7) . .
N2 C20 C15 120.7(6) . .
C19 C20 C15 117.4(7) . .
C26 C21 C22 119.0(7) . .
C26 C21 N2 119.6(7) . .
C22 C21 N2 121.3(7) . .
C23 C22 C21 121.1(8) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 118.8(8) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 121.2(8) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 119.2(8) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C21 C26 C25 120.7(8) . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
O6 C27 O5 123.1(6) . .
O6 C27 C28 119.1(6) . .
O5 C27 C28 117.8(6) . .
C29 C28 C33 119.2(6) . .
C29 C28 C27 117.1(6) . .
C33 C28 C27 123.7(6) . .
C30 C29 C28 122.1(7) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C31 C30 C29 118.7(7) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 121.1(7) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C31 C32 C33 121.6(7) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
N3 C33 C32 121.0(7) . .
N3 C33 C28 121.7(6) . .
C32 C33 C28 117.3(7) . .
C39 C34 C35 119.0(7) . .
C39 C34 N3 118.9(7) . .
C35 C34 N3 122.0(7) . .
C36 C35 C34 120.2(7) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 120.9(7) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 119.4(7) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C37 C38 C39 120.5(7) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C34 C39 C38 120.0(7) . .
C34 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
O7 C40 N4 124.4(7) . .
O7 C40 H40 117.8 . .
N4 C40 H40 117.8 . .
N4 C41 H41A 109.5 . .
N4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N4 C42 H42A 109.5 . .
N4 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N4 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.261(5) .
Gd1 O5 2.314(5) .
Gd1 O6 2.341(5) 2_666
Gd1 O4 2.359(5) 2_666
Gd1 O2 2.370(5) 2_766
Gd1 O3 2.376(5) .
Gd1 O7 2.402(5) .
Gd1 O3 2.833(5) 2_666
O1 C1 1.278(8) .
O2 C1 1.260(8) .
O2 Gd1 2.370(5) 2_766
O3 C14 1.280(9) .
O3 Gd1 2.833(5) 2_666
O4 C14 1.265(8) .
O4 Gd1 2.359(5) 2_666
O5 C27 1.274(9) .
O6 C27 1.271(8) .
O6 Gd1 2.341(5) 2_666
O7 C40 1.249(10) .
N1 C7 1.385(9) .
N1 C8 1.416(9) .
N1 H1 0.8800 .
N2 C20 1.377(9) .
N2 C21 1.427(9) .
N2 H2 0.8800 .
N3 C33 1.373(9) .
N3 C34 1.409(9) .
N3 H3B 0.8800 .
N4 C40 1.311(10) .
N4 C42 1.439(11) .
N4 C41 1.455(10) .
C1 C2 1.498(9) .
C2 C3 1.397(10) .
C2 C7 1.416(9) .
C3 C4 1.382(10) .
C3 H3A 0.9500 .
C4 C5 1.389(11) .
C4 H4 0.9500 .
C5 C6 1.385(11) .
C5 H5 0.9500 .
C6 C7 1.395(10) .
C6 H6 0.9500 .
C8 C13 1.392(11) .
C8 C9 1.407(11) .
C9 C10 1.380(11) .
C9 H9 0.9500 .
C10 C11 1.378(12) .
C10 H10 0.9500 .
C11 C12 1.377(13) .
C11 H11 0.9500 .
C12 C13 1.384(11) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.490(9) .
C15 C16 1.390(10) .
C15 C20 1.424(10) .
C16 C17 1.374(11) .
C16 H16 0.9500 .
C17 C18 1.392(12) .
C17 H17 0.9500 .
C18 C19 1.378(11) .
C18 H18 0.9500 .
C19 C20 1.410(10) .
C19 H19 0.9500 .
C21 C26 1.387(11) .
C21 C22 1.401(11) .
C22 C23 1.381(12) .
C22 H22 0.9500 .
C23 C24 1.396(12) .
C23 H23 0.9500 .
C24 C25 1.384(13) .
C24 H24 0.9500 .
C25 C26 1.393(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.488(9) .
C28 C29 1.408(10) .
C28 C33 1.421(10) .
C29 C30 1.374(10) .
C29 H29 0.9500 .
C30 C31 1.384(11) .
C30 H30 0.9500 .
C31 C32 1.377(11) .
C31 H31 0.9500 .
C32 C33 1.412(10) .
C32 H32 0.9500 .
C34 C39 1.399(10) .
C34 C35 1.399(10) .
C35 C36 1.396(11) .
C35 H35 0.9500 .
C36 C37 1.375(12) .
C36 H36 0.9500 .
C37 C38 1.393(12) .
C37 H37 0.9500 .
C38 C39 1.398(11) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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
N1 H1 O2 0.88 1.99 2.674(8) 133.3 .
N2 H2 O4 0.88 1.98 2.642(8) 131.2 .
N3 H3 O6 0.88 1.99 2.682(8) 134.6 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Gd1 O1 C1 -160.9(16) . . . .
O6 Gd1 O1 C1 53.7(17) 2_666 . . .
O4 Gd1 O1 C1 -42.7(18) 2_666 . . .
O2 Gd1 O1 C1 -91.8(16) 2_766 . . .
O3 Gd1 O1 C1 129.0(17) . . . .
O7 Gd1 O1 C1 -14.4(16) . . . .
O3 Gd1 O1 C1 105.9(17) 2_666 . . .
O1 Gd1 O3 C14 4(5) . . . .
O5 Gd1 O3 C14 -110(5) . . . .
O6 Gd1 O3 C14 105(5) 2_666 . . .
O4 Gd1 O3 C14 179(100) 2_666 . . .
O2 Gd1 O3 C14 -71(6) 2_766 . . .
O7 Gd1 O3 C14 65(6) . . . .
O3 Gd1 O3 C14 177(6) 2_666 . . .
O1 Gd1 O3 Gd1 -172.54(18) . . . 2_666
O5 Gd1 O3 Gd1 73.22(17) . . . 2_666
O6 Gd1 O3 Gd1 -71.79(17) 2_666 . . 2_666
O4 Gd1 O3 Gd1 1.8(3) 2_666 . . 2_666
O2 Gd1 O3 Gd1 112.5(2) 2_766 . . 2_666
O7 Gd1 O3 Gd1 -112.1(2) . . . 2_666
O3 Gd1 O3 Gd1 0.0 2_666 . . 2_666
O1 Gd1 O5 C27 -115.1(7) . . . .
O6 Gd1 O5 C27 12.6(9) 2_666 . . .
O4 Gd1 O5 C27 92.8(7) 2_666 . . .
O2 Gd1 O5 C27 167.3(8) 2_766 . . .
O3 Gd1 O5 C27 -39.3(7) . . . .
O7 Gd1 O5 C27 147.2(7) . . . .
O3 Gd1 O5 C27 44.9(7) 2_666 . . .
O1 Gd1 O7 C40 -136.6(7) . . . .
O5 Gd1 O7 C40 -28.6(8) . . . .
O6 Gd1 O7 C40 119.1(7) 2_666 . . .
O4 Gd1 O7 C40 28.4(7) 2_666 . . .
O2 Gd1 O7 C40 -48.3(7) 2_766 . . .
O3 Gd1 O7 C40 160.8(6) . . . .
O3 Gd1 O7 C40 61.1(7) 2_666 . . .
Gd1 O2 C1 O1 -41.2(12) 2_766 . . .
Gd1 O2 C1 C2 138.7(6) 2_766 . . .
Gd1 O1 C1 O2 115.6(15) . . . .
Gd1 O1 C1 C2 -64.3(19) . . . .
O2 C1 C2 C3 -165.2(7) . . . .
O1 C1 C2 C3 14.7(10) . . . .
O2 C1 C2 C7 12.7(11) . . . .
O1 C1 C2 C7 -167.4(7) . . . .
C7 C2 C3 C4 -1.4(11) . . . .
C1 C2 C3 C4 176.7(7) . . . .
C2 C3 C4 C5 -0.6(12) . . . .
C3 C4 C5 C6 2.0(12) . . . .
C4 C5 C6 C7 -1.5(13) . . . .
C8 N1 C7 C6 1.9(12) . . . .
C8 N1 C7 C2 -176.8(7) . . . .
C5 C6 C7 N1 -179.1(7) . . . .
C5 C6 C7 C2 -0.4(11) . . . .
C3 C2 C7 N1 -179.5(7) . . . .
C1 C2 C7 N1 2.6(11) . . . .
C3 C2 C7 C6 1.8(11) . . . .
C1 C2 C7 C6 -176.1(7) . . . .
C7 N1 C8 C13 -50.8(11) . . . .
C7 N1 C8 C9 132.4(8) . . . .
C13 C8 C9 C10 -1.9(11) . . . .
N1 C8 C9 C10 175.0(7) . . . .
C8 C9 C10 C11 3.0(12) . . . .
C9 C10 C11 C12 -1.1(12) . . . .
C10 C11 C12 C13 -1.7(12) . . . .
C11 C12 C13 C8 2.8(12) . . . .
C9 C8 C13 C12 -0.9(11) . . . .
N1 C8 C13 C12 -177.7(7) . . . .
Gd1 O4 C14 O3 -3.3(7) 2_666 . . .
Gd1 O4 C14 C15 177.8(5) 2_666 . . .
Gd1 O3 C14 O4 -174(5) . . . .
Gd1 O3 C14 O4 2.6(6) 2_666 . . .
Gd1 O3 C14 C15 5(6) . . . .
Gd1 O3 C14 C15 -178.5(6) 2_666 . . .
O4 C14 C15 C16 171.5(7) . . . .
O3 C14 C15 C16 -7.4(10) . . . .
O4 C14 C15 C20 -5.6(10) . . . .
O3 C14 C15 C20 175.5(6) . . . .
C20 C15 C16 C17 1.9(12) . . . .
C14 C15 C16 C17 -175.2(7) . . . .
C15 C16 C17 C18 -2.2(13) . . . .
C16 C17 C18 C19 1.7(13) . . . .
C17 C18 C19 C20 -0.9(13) . . . .
C21 N2 C20 C19 -6.3(11) . . . .
C21 N2 C20 C15 170.3(7) . . . .
C18 C19 C20 N2 177.3(7) . . . .
C18 C19 C20 C15 0.6(11) . . . .
C16 C15 C20 N2 -177.8(7) . . . .
C14 C15 C20 N2 -0.8(11) . . . .
C16 C15 C20 C19 -1.1(10) . . . .
C14 C15 C20 C19 175.9(6) . . . .
C20 N2 C21 C26 -112.1(8) . . . .
C20 N2 C21 C22 70.3(10) . . . .
C26 C21 C22 C23 1.4(11) . . . .
N2 C21 C22 C23 179.0(7) . . . .
C21 C22 C23 C24 -0.7(12) . . . .
C22 C23 C24 C25 -0.2(12) . . . .
C23 C24 C25 C26 0.4(12) . . . .
C22 C21 C26 C25 -1.2(11) . . . .
N2 C21 C26 C25 -178.8(7) . . . .
C24 C25 C26 C21 0.3(12) . . . .
Gd1 O6 C27 O5 -6.8(11) 2_666 . . .
Gd1 O6 C27 C28 172.5(5) 2_666 . . .
Gd1 O5 C27 O6 -4.5(12) . . . .
Gd1 O5 C27 C28 176.2(5) . . . .
O6 C27 C28 C29 -171.8(6) . . . .
O5 C27 C28 C29 7.6(9) . . . .
O6 C27 C28 C33 6.1(10) . . . .
O5 C27 C28 C33 -174.5(6) . . . .
C33 C28 C29 C30 0.0(11) . . . .
C27 C28 C29 C30 178.0(7) . . . .
C28 C29 C30 C31 -0.9(11) . . . .
C29 C30 C31 C32 1.8(12) . . . .
C30 C31 C32 C33 -1.8(12) . . . .
C34 N3 C33 C32 -8.6(11) . . . .
C34 N3 C33 C28 170.2(7) . . . .
C31 C32 C33 N3 179.7(7) . . . .
C31 C32 C33 C28 0.8(11) . . . .
C29 C28 C33 N3 -178.8(7) . . . .
C27 C28 C33 N3 3.3(11) . . . .
C29 C28 C33 C32 0.0(10) . . . .
C27 C28 C33 C32 -177.8(7) . . . .
C33 N3 C34 C39 138.9(8) . . . .
C33 N3 C34 C35 -44.4(11) . . . .
C39 C34 C35 C36 -2.2(11) . . . .
N3 C34 C35 C36 -178.8(7) . . . .
C34 C35 C36 C37 0.3(12) . . . .
C35 C36 C37 C38 1.6(12) . . . .
C36 C37 C38 C39 -1.5(12) . . . .
C35 C34 C39 C38 2.2(11) . . . .
N3 C34 C39 C38 179.0(7) . . . .
C37 C38 C39 C34 -0.4(11) . . . .
Gd1 O7 C40 N4 124.8(7) . . . .
C42 N4 C40 O7 173.7(7) . . . .
C41 N4 C40 O7 0.1(11) . . . .
