#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:14:48 +0300 (Fri, 06 May 2016) $
#$Revision: 182684 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/85/7038597.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_7038597
loop_
_publ_author_name
'Dannenbauer, N.'
'Matthes, P. R.'
'Müller-Buschbaum, K'
_publ_section_title
;
 Luminescent coordination polymers for the VIS and NIR range constituting
 LnCl3 and 1,2-bis(4-pyridyl)ethane.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6529
_journal_page_last               6540
_journal_paper_doi               10.1039/c6dt00152a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
C22 H22 Cl3 Gd N4, 0.5(C12 H12 N2), 0.5(C6 H6)
;
_chemical_formula_sum            'C31 H31 Cl3 Gd N5'
_chemical_formula_weight         737.21
_chemical_name_common
;
1[GdCl3(dpa)(py)2]0.5(dpa)0.5(py)
;
_chemical_name_systematic
'polycatena-[tri-chlorido-(μ-4-[(E)-2-(4-pyridinyl)ethanyl]pyridine) -1\kN1:1\kN2-bis(pyridine)-gadolinium(III)]0.5([(E)-2-(4-pyridinyl)ethanyl]pyridine) 0.5(pyridine)'
_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
;
2014-09-11 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.440(2)
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                101.850(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3394(10)
_cell_length_b                   12.9250(14)
_cell_length_c                   14.0640(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      1.43
_cell_volume                     1556.4(3)
_computing_cell_refinement       'Bruker SMART Apex Software (2001)'
_computing_data_collection       'Bruker SMART Apex Software (2001)'
_computing_data_reduction        'Bruker SMART Apex Software (2001)'
_computing_molecular_graphics    'POVRAY (2001)'
_computing_publication_material  'X-SEED (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_measurement_method       'omega und phi 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19153
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_process_details   'Bruker SADABS (2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0369
_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)+(0.0246P)²+1.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                6339
_reflns_number_total             6810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00152a2.cif
_cod_data_source_block           c:\doktor~1.201\lnee07~1\2je_16~1\scxrd\sad
_cod_depositor_comments
'Adding full bibliography for 7038597--7038603.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038597
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 1.01227(2) 0.292892(15) 0.232671(13) 0.01930(6) Uani 1 1 d .
Cl1 Cl 0.92197(12) 0.47225(8) 0.28834(8) 0.0334(2) Uani 1 1 d .
Cl2 Cl 1.06694(11) 0.09725(8) 0.18145(7) 0.0286(2) Uani 1 1 d .
Cl3 Cl 1.24879(11) 0.40720(8) 0.18579(8) 0.0312(2) Uani 1 1 d .
N1 N 0.9316(4) 0.2272(3) 0.3791(2) 0.0271(7) Uani 1 1 d .
N2 N 0.9098(4) 0.2741(3) 1.0455(2) 0.0250(7) Uani 1 1 d .
C1 C 0.8562(4) 0.2866(3) 0.4315(3) 0.0291(9) Uani 1 1 d .
H1 H 0.8020 0.3294 0.3994 0.035 Uiso 1 1 calc R
C2 C 0.8533(4) 0.2887(3) 0.5295(3) 0.0275(8) Uani 1 1 d .
H2 H 0.7997 0.3332 0.5636 0.033 Uiso 1 1 calc R
C3 C 0.9285(4) 0.2259(3) 0.5782(3) 0.0260(8) Uani 1 1 d .
C4 C 1.0007(5) 0.1597(3) 0.5226(3) 0.0320(9) Uani 1 1 d .
H4 H 1.0506 0.1129 0.5518 0.038 Uiso 1 1 calc R
C5 C 0.9992(5) 0.1624(3) 0.4245(3) 0.0323(9) Uani 1 1 d .
H5 H 1.0483 0.1162 0.3876 0.039 Uiso 1 1 calc R
C6 C 0.9392(5) 0.2313(4) 0.6876(3) 0.0321(9) Uani 1 1 d .
H6B H 1.0351 0.2861 0.7299 0.039 Uiso 1 1 calc R
H6A H 0.9461 0.1586 0.6966 0.039 Uiso 1 1 calc R
C7 C 0.8100(5) 0.2610(4) 0.7281(3) 0.0309(9) Uani 1 1 d .
H7B H 0.8019 0.3340 0.7207 0.037 Uiso 1 1 calc R
H7A H 0.7132 0.2058 0.6880 0.037 Uiso 1 1 calc R
C8 C 0.8360(4) 0.2642(3) 0.8386(3) 0.0265(8) Uani 1 1 d .
C9 C 0.8520(5) 0.3597(3) 0.9131(3) 0.0310(9) Uani 1 1 d .
H9 H 0.8379 0.4240 0.8950 0.037 Uiso 1 1 calc R
C10 C 0.8887(5) 0.3617(3) 1.0145(3) 0.0306(9) Uani 1 1 d .
H10 H 0.8994 0.4285 1.0645 0.037 Uiso 1 1 calc R
C11 C 0.8909(5) 0.1805(3) 0.9730(3) 0.0278(8) Uani 1 1 d .
H11 H 0.9040 0.1170 0.9930 0.033 Uiso 1 1 calc R
C12 C 0.8529(5) 0.1721(3) 0.8702(3) 0.0294(9) Uani 1 1 d .
H12 H 0.8386 0.1035 0.8215 0.035 Uiso 1 1 calc R
N3 N 1.2323(4) 0.3522(3) 0.3950(2) 0.0285(7) Uani 1 1 d .
C13 C 1.2349(5) 0.4185(3) 0.4846(3) 0.0322(9) Uani 1 1 d .
H13 H 1.1538 0.4518 0.4882 0.039 Uiso 1 1 calc R
C14 C 1.3506(5) 0.4406(4) 0.5719(3) 0.0382(10) Uani 1 1 d .
H14 H 1.3481 0.4879 0.6340 0.046 Uiso 1 1 calc R
C15 C 1.4696(5) 0.3931(4) 0.5677(3) 0.0396(11) Uani 1 1 d .
H15 H 1.5513 0.4078 0.6262 0.047 Uiso 1 1 calc R
C16 C 1.4663(5) 0.3240(4) 0.4762(3) 0.0389(10) Uani 1 1 d .
H16 H 1.5449 0.2882 0.4711 0.047 Uiso 1 1 calc R
C17 C 1.3484(5) 0.3068(4) 0.3919(3) 0.0324(9) Uani 1 1 d .
H17 H 1.3496 0.2607 0.3288 0.039 Uiso 1 1 calc R
N4 N 0.7258(4) 0.1934(3) 0.1761(2) 0.0264(7) Uani 1 1 d .
C18 C 0.6182(5) 0.2454(4) 0.1547(3) 0.0375(10) Uani 1 1 d .
H18 H 0.6495 0.3213 0.1582 0.045 Uiso 1 1 calc R
C19 C 0.4650(5) 0.1951(4) 0.1280(4) 0.0414(11) Uani 1 1 d .
H19 H 0.3930 0.2357 0.1145 0.050 Uiso 1 1 calc R
C20 C 0.4181(5) 0.0854(4) 0.1212(4) 0.0440(12) Uani 1 1 d .
H20 H 0.3130 0.0484 0.1025 0.053 Uiso 1 1 calc R
C21 C 0.5264(5) 0.0298(4) 0.1420(4) 0.0459(12) Uani 1 1 d .
H21 H 0.4973 -0.0466 0.1369 0.055 Uiso 1 1 calc R
C22 C 0.6775(5) 0.0867(3) 0.1702(3) 0.0339(10) Uani 1 1 d .
H22 H 0.7512 0.0482 0.1863 0.041 Uiso 1 1 calc R
N5 N 0.7136(4) 0.8476(3) 0.2323(3) 0.0395(9) Uani 1 1 d .
C23 C 0.7618(5) 0.8194(4) 0.1493(4) 0.0382(10) Uani 1 1 d .
H23 H 0.8266 0.8759 0.1333 0.046 Uiso 1 1 calc R
C24 C 0.7233(5) 0.7133(4) 0.0854(3) 0.0363(10) Uani 1 1 d .
H24 H 0.7621 0.6984 0.0278 0.044 Uiso 1 1 calc R
C25 C 0.6283(5) 0.6288(3) 0.1054(3) 0.0321(9) Uani 1 1 d .
C26 C 0.5778(6) 0.6569(4) 0.1914(4) 0.0433(11) Uani 1 1 d .
H26 H 0.5124 0.6022 0.2091 0.052 Uiso 1 1 calc R
C27 C 0.6234(6) 0.7654(4) 0.2512(4) 0.0458(12) Uani 1 1 d .
H27 H 0.5879 0.7824 0.3100 0.055 Uiso 1 1 calc R
C28 C 0.5783(5) 0.5128(4) 0.0365(4) 0.0401(11) Uani 1 1 d .
H28A H 0.5762 0.4606 0.0781 0.048 Uiso 1 1 calc R
H28B H 0.6529 0.5018 -0.0030 0.048 Uiso 1 1 calc R
C29 C 0.3640(11) 0.0296(6) 0.4834(8) 0.096(3) Uani 1 1 d .
H29 H 0.2706 0.0492 0.4709 0.115 Uiso 1 1 calc R
C30 C 0.4148(13) 0.0001(6) 0.5656(8) 0.110(4) Uani 1 1 d .
H30 H 0.3577 0.0001 0.6142 0.132 Uiso 1 1 calc R
C31 C 0.5481(14) -0.0305(5) 0.5819(6) 0.105(3) Uani 1 1 d .
H31 H 0.5796 -0.0530 0.6408 0.126 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
N2 Gd1 N3 151.27(10) 1_554 .
N2 Gd1 N4 71.13(10) 1_554 .
N3 Gd1 N4 137.55(10) . .
N2 Gd1 N1 140.73(10) 1_554 .
N3 Gd1 N1 67.59(10) . .
N4 Gd1 N1 70.05(10) . .
N2 Gd1 Cl1 92.13(8) 1_554 .
N3 Gd1 Cl1 92.70(8) . .
N4 Gd1 Cl1 84.41(8) . .
N1 Gd1 Cl1 89.82(8) . .
N2 Gd1 Cl2 89.14(8) 1_554 .
N3 Gd1 Cl2 90.09(8) . .
N4 Gd1 Cl2 88.29(8) . .
N1 Gd1 Cl2 84.05(8) . .
Cl1 Gd1 Cl2 171.74(3) . .
N2 Gd1 Cl3 76.36(7) 1_554 .
N3 Gd1 Cl3 75.25(8) . .
N4 Gd1 Cl3 146.95(7) . .
N1 Gd1 Cl3 142.83(8) . .
Cl1 Gd1 Cl3 91.13(3) . .
Cl2 Gd1 Cl3 97.10(3) . .
C1 N1 C5 116.7(3) . .
C1 N1 Gd1 117.1(3) . .
C5 N1 Gd1 122.8(3) . .
C11 N2 C10 116.8(3) . .
C11 N2 Gd1 122.0(3) . 1_556
C10 N2 Gd1 120.8(3) . 1_556
N1 C1 C2 123.4(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.0(4) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 117.0(4) . .
C2 C3 C6 122.4(4) . .
C4 C3 C6 120.6(4) . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.1(4) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C3 C6 C7 116.6(3) . .
C3 C6 H6B 108.2 . .
C7 C6 H6B 108.2 . .
C3 C6 H6A 108.2 . .
C7 C6 H6A 108.2 . .
H6B C6 H6A 107.3 . .
C8 C7 C6 110.9(3) . .
C8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
C8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
H7B C7 H7A 108.0 . .
C9 C8 C12 117.0(4) . .
C9 C8 C7 121.7(4) . .
C12 C8 C7 121.2(4) . .
C8 C9 C10 119.9(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N2 C10 C9 123.2(4) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
N2 C11 C12 123.1(4) . .
N2 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C8 119.8(4) . .
C11 C12 H12 120.1 . .
C8 C12 H12 120.1 . .
C17 N3 C13 117.3(3) . .
C17 N3 Gd1 117.3(3) . .
C13 N3 Gd1 125.2(3) . .
N3 C13 C14 123.0(4) . .
N3 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 119.1(4) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 C14 118.1(4) . .
C16 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
N3 C17 C16 122.8(4) . .
N3 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
C22 N4 C18 116.5(4) . .
C22 N4 Gd1 120.8(3) . .
C18 N4 Gd1 122.6(3) . .
N4 C18 C19 123.6(4) . .
N4 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
C20 C19 C18 118.9(4) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 C21 118.6(4) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C22 C21 C20 118.9(4) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
N4 C22 C21 123.4(4) . .
N4 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
C27 N5 C23 115.4(4) . .
N5 C23 C24 124.2(4) . .
N5 C23 H23 117.9 . .
C24 C23 H23 117.9 . .
C25 C24 C23 119.8(4) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 116.6(4) . .
C24 C25 C28 122.1(4) . .
C26 C25 C28 121.3(4) . .
C27 C26 C25 119.3(4) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
N5 C27 C26 124.6(4) . .
N5 C27 H27 117.7 . .
C26 C27 H27 117.7 . .
C25 C28 C28 112.3(5) . 2_665
C25 C28 H28A 109.2 . .
C28 C28 H28A 109.2 2_665 .
C25 C28 H28B 109.2 . .
C28 C28 H28B 109.2 2_665 .
H28A C28 H28B 107.9 . .
C30 C29 C31 116.6(10) . 2_656
C30 C29 H29 121.7 . .
C31 C29 H29 121.7 2_656 .
C29 C30 C31 121.4(9) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C29 C31 C30 122.0(9) 2_656 .
C29 C31 H31 119.0 2_656 .
C30 C31 H31 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 N2 2.542(3) 1_554
Gd1 N3 2.570(3) .
Gd1 N4 2.582(3) .
Gd1 N1 2.594(3) .
Gd1 Cl1 2.6330(10) .
Gd1 Cl2 2.6477(10) .
Gd1 Cl3 2.6864(10) .
N1 C1 1.343(5) .
N1 C5 1.345(5) .
N2 C11 1.340(5) .
N2 C10 1.340(5) .
N2 Gd1 2.542(3) 1_556
C1 C2 1.378(5) .
C1 H1 0.9500 .
C2 C3 1.383(5) .
C2 H2 0.9500 .
C3 C4 1.395(6) .
C3 C6 1.505(5) .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.518(6) .
C6 H6B 0.9900 .
C6 H6A 0.9900 .
C7 C8 1.511(5) .
C7 H7B 0.9900 .
C7 H7A 0.9900 .
C8 C9 1.378(6) .
C8 C12 1.391(5) .
C9 C10 1.389(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.387(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
N3 C17 1.339(5) .
N3 C13 1.341(5) .
C13 C14 1.383(6) .
C13 H13 0.9500 .
C14 C15 1.381(6) .
C14 H14 0.9500 .
C15 C16 1.376(6) .
C15 H15 0.9500 .
C16 C17 1.379(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
N4 C22 1.337(5) .
N4 C18 1.341(5) .
C18 C19 1.375(6) .
C18 H18 0.9500 .
C19 C20 1.369(7) .
C19 H19 0.9500 .
C20 C21 1.378(7) .
C20 H20 0.9500 .
C21 C22 1.376(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
N5 C27 1.329(6) .
N5 C23 1.337(6) .
C23 C24 1.381(6) .
C23 H23 0.9500 .
C24 C25 1.381(6) .
C24 H24 0.9500 .
C25 C26 1.386(6) .
C25 C28 1.502(6) .
C26 C27 1.383(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C28 1.523(9) 2_665
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.326(13) .
C29 C31 1.354(11) 2_656
C29 H29 0.9500 .
C30 C31 1.373(13) .
C30 H30 0.9500 .
C31 C29 1.354(11) 2_656
C31 H31 0.9500 .
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
N2 Gd1 N1 C1 -85.8(3) 1_554 .
N3 Gd1 N1 C1 100.3(3) . .
N4 Gd1 N1 C1 -76.8(3) . .
Cl1 Gd1 N1 C1 7.3(3) . .
Cl2 Gd1 N1 C1 -167.1(3) . .
Cl3 Gd1 N1 C1 99.0(3) . .
N2 Gd1 N1 C5 115.6(3) 1_554 .
N3 Gd1 N1 C5 -58.3(3) . .
N4 Gd1 N1 C5 124.6(3) . .
Cl1 Gd1 N1 C5 -151.3(3) . .
Cl2 Gd1 N1 C5 34.3(3) . .
Cl3 Gd1 N1 C5 -59.6(4) . .
C5 N1 C1 C2 4.0(6) . .
Gd1 N1 C1 C2 -155.9(3) . .
N1 C1 C2 C3 -1.2(6) . .
C1 C2 C3 C4 -2.1(6) . .
C1 C2 C3 C6 175.3(4) . .
C2 C3 C4 C5 2.4(6) . .
C6 C3 C4 C5 -175.1(4) . .
C1 N1 C5 C4 -3.6(6) . .
Gd1 N1 C5 C4 155.1(3) . .
C3 C4 C5 N1 0.5(7) . .
C2 C3 C6 C7 28.7(6) . .
C4 C3 C6 C7 -154.1(4) . .
C3 C6 C7 C8 -179.6(3) . .
C6 C7 C8 C9 118.0(4) . .
C6 C7 C8 C12 -58.5(5) . .
C12 C8 C9 C10 2.2(6) . .
C7 C8 C9 C10 -174.5(4) . .
C11 N2 C10 C9 -1.3(6) . .
Gd1 N2 C10 C9 171.4(3) 1_556 .
C8 C9 C10 N2 -0.2(6) . .
C10 N2 C11 C12 0.7(6) . .
Gd1 N2 C11 C12 -171.9(3) 1_556 .
N2 C11 C12 C8 1.3(6) . .
C9 C8 C12 C11 -2.8(6) . .
C7 C8 C12 C11 173.9(4) . .
N2 Gd1 N3 C17 -58.8(4) 1_554 .
N4 Gd1 N3 C17 117.1(3) . .
N1 Gd1 N3 C17 113.1(3) . .
Cl1 Gd1 N3 C17 -158.2(3) . .
Cl2 Gd1 N3 C17 29.6(3) . .
Cl3 Gd1 N3 C17 -67.7(3) . .
N2 Gd1 N3 C13 126.4(3) 1_554 .
N4 Gd1 N3 C13 -57.7(4) . .
N1 Gd1 N3 C13 -61.7(3) . .
Cl1 Gd1 N3 C13 27.0(3) . .
Cl2 Gd1 N3 C13 -145.2(3) . .
Cl3 Gd1 N3 C13 117.4(3) . .
C17 N3 C13 C14 -0.4(6) . .
Gd1 N3 C13 C14 174.5(3) . .
N3 C13 C14 C15 0.3(7) . .
C13 C14 C15 C16 -1.0(7) . .
C14 C15 C16 C17 1.9(7) . .
C13 N3 C17 C16 1.3(6) . .
Gd1 N3 C17 C16 -174.0(3) . .
C15 C16 C17 N3 -2.1(7) . .
N2 Gd1 N4 C22 110.9(3) 1_554 .
N3 Gd1 N4 C22 -67.1(4) . .
N1 Gd1 N4 C22 -63.1(3) . .
Cl1 Gd1 N4 C22 -154.9(3) . .
Cl2 Gd1 N4 C22 21.2(3) . .
Cl3 Gd1 N4 C22 121.6(3) . .
N2 Gd1 N4 C18 -71.6(3) 1_554 .
N3 Gd1 N4 C18 110.5(3) . .
N1 Gd1 N4 C18 114.5(3) . .
Cl1 Gd1 N4 C18 22.6(3) . .
Cl2 Gd1 N4 C18 -161.2(3) . .
Cl3 Gd1 N4 C18 -60.8(4) . .
C22 N4 C18 C19 0.1(7) . .
Gd1 N4 C18 C19 -177.6(4) . .
N4 C18 C19 C20 -0.9(7) . .
C18 C19 C20 C21 0.4(8) . .
C19 C20 C21 C22 0.9(8) . .
C18 N4 C22 C21 1.3(7) . .
Gd1 N4 C22 C21 179.0(4) . .
C20 C21 C22 N4 -1.8(8) . .
C27 N5 C23 C24 0.1(7) . .
N5 C23 C24 C25 0.6(7) . .
C23 C24 C25 C26 -0.7(6) . .
C23 C24 C25 C28 177.7(4) . .
C24 C25 C26 C27 0.2(7) . .
C28 C25 C26 C27 -178.2(4) . .
C23 N5 C27 C26 -0.6(7) . .
C25 C26 C27 N5 0.5(8) . .
C24 C25 C28 C28 -97.5(6) . 2_665
C26 C25 C28 C28 80.8(7) . 2_665
C31 C29 C30 C31 -1.5(12) 2_656 .
C29 C30 C31 C29 1.6(13) . 2_656
