#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222321.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_7222321
loop_
_publ_author_name
'An, Ran'
'Wang, Xiaofang'
'Hu, Huai-Ming'
'Zhao, Zhui'
'Bai, Chao'
'Xue, Ganglin'
_publ_section_title
;
 Controllable synthesis of four series of lanthanide coordination
 polymers: synthesis, structures, luminescent and magnetic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8289
_journal_paper_doi               10.1039/C5CE01675D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H19 Gd N4 O8 S'
_chemical_formula_sum            'C24 H19 Gd N4 O8 S'
_chemical_formula_weight         680.74
_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
;
2015-09-22 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.827(2)
_cell_angle_beta                 91.126(2)
_cell_angle_gamma                98.795(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9637(11)
_cell_length_b                   9.0728(10)
_cell_length_c                   14.4541(17)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.30
_cell_volume                     1156.9(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5797
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0246
_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)+(0.0188P)²+0.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                3696
_reflns_number_total             4032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01675d2.cif
_cod_data_source_block           nw1779_0m
_cod_depositor_comments
'Adding full bibliography for 7222315--7222326.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222321
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 0.552802(19) 0.564938(19) 0.150736(12) 0.01956(7) Uani 1 1 d .
S1 S 0.03968(10) 0.41839(10) 0.76615(6) 0.0249(2) Uani 1 1 d .
N1 N 0.5437(3) 0.3634(3) 0.26833(19) 0.0234(7) Uani 1 1 d .
N2 N 0.4279(3) 0.6185(3) 0.30609(19) 0.0219(7) Uani 1 1 d .
N3 N 0.2754(3) 0.1643(3) 0.5361(2) 0.0244(7) Uani 1 1 d .
N4 N 0.1762(3) 0.3745(3) 0.5662(2) 0.0266(7) Uani 1 1 d .
H4 H 0.1238 0.4371 0.5924 0.032 Uiso 1 1 calc R
O1 O 0.2016(3) 0.4499(3) 0.78854(18) 0.0319(6) Uani 1 1 d .
O2 O 0.0016(3) 0.5007(3) 0.68907(17) 0.0316(6) Uani 1 1 d .
O3 O -0.0515(3) 0.4396(3) 0.84568(18) 0.0372(7) Uani 1 1 d .
O4 O 0.6670(3) 0.8221(3) 0.18918(17) 0.0275(6) Uani 1 1 d .
O5 O 0.7131(3) 0.7212(3) 0.05192(17) 0.0317(6) Uani 1 1 d .
O6 O 0.5986(3) 1.3907(3) 0.03612(18) 0.0339(6) Uani 1 1 d .
O7 O 0.6252(3) 1.2808(3) -0.10287(16) 0.0287(6) Uani 1 1 d .
C1 C 0.6096(5) 0.2434(4) 0.2525(3) 0.0322(9) Uani 1 1 d .
H1 H 0.6694 0.2383 0.2008 0.039 Uiso 1 1 calc R
C2 C 0.5955(4) 0.1245(4) 0.3077(3) 0.0309(9) Uani 1 1 d .
H2 H 0.6467 0.0439 0.2943 0.037 Uiso 1 1 calc R
C3 C 0.5045(4) 0.1291(4) 0.3822(2) 0.0258(8) Uani 1 1 d .
H3 H 0.4915 0.0503 0.4199 0.031 Uiso 1 1 calc R
C4 C 0.4307(4) 0.2530(4) 0.4015(2) 0.0219(8) Uani 1 1 d .
C5 C 0.3310(4) 0.2682(4) 0.4767(2) 0.0228(8) Uani 1 1 d .
C6 C 0.2712(4) 0.3987(4) 0.4944(2) 0.0238(8) Uani 1 1 d .
C7 C 0.3028(4) 0.5258(4) 0.4412(2) 0.0213(8) Uani 1 1 d .
C8 C 0.2529(4) 0.6634(4) 0.4607(2) 0.0251(8) Uani 1 1 d .
H8 H 0.1934 0.6785 0.5116 0.030 Uiso 1 1 calc R
C9 C 0.2929(4) 0.7757(4) 0.4039(2) 0.0257(8) Uani 1 1 d .
H9 H 0.2628 0.8688 0.4163 0.031 Uiso 1 1 calc R
C10 C 0.3793(4) 0.7478(4) 0.3275(2) 0.0257(8) Uani 1 1 d .
H10 H 0.4046 0.8243 0.2890 0.031 Uiso 1 1 calc R
C11 C 0.3926(4) 0.5082(4) 0.3636(2) 0.0213(8) Uani 1 1 d .
C12 C 0.4571(4) 0.3710(4) 0.3437(2) 0.0204(7) Uani 1 1 d .
C13 C 0.1803(4) 0.2320(4) 0.5883(2) 0.0244(8) Uani 1 1 d .
C14 C 0.0767(4) 0.1548(4) 0.6530(2) 0.0253(8) Uani 1 1 d .
C15 C 0.0448(4) 0.0001(4) 0.6355(3) 0.0311(9) Uani 1 1 d .
H15 H 0.0929 -0.0464 0.5874 0.037 Uiso 1 1 calc R
C16 C -0.0561(4) -0.0868(5) 0.6873(3) 0.0345(10) Uani 1 1 d .
H16 H -0.0737 -0.1903 0.6748 0.041 Uiso 1 1 calc R
C17 C -0.1301(4) -0.0201(5) 0.7573(3) 0.0341(10) Uani 1 1 d .
H17 H -0.2002 -0.0779 0.7912 0.041 Uiso 1 1 calc R
C18 C -0.1006(4) 0.1336(4) 0.7774(2) 0.0282(9) Uani 1 1 d .
H18 H -0.1512 0.1785 0.8250 0.034 Uiso 1 1 calc R
C19 C 0.0039(4) 0.2216(4) 0.7275(2) 0.0234(8) Uani 1 1 d .
C20 C 0.7275(4) 0.8332(4) 0.1120(3) 0.0266(8) Uani 1 1 d .
C21 C 0.8121(4) 0.9810(4) 0.0883(3) 0.0300(9) Uani 1 1 d .
H21A H 0.8984 0.9642 0.0517 0.036 Uiso 1 1 calc R
H21B H 0.8489 1.0417 0.1450 0.036 Uiso 1 1 calc R
C22 C 0.7086(4) 1.0636(4) 0.0335(3) 0.0290(9) Uani 1 1 d .
H22A H 0.6151 1.0656 0.0659 0.035 Uiso 1 1 calc R
H22B H 0.6842 1.0094 -0.0270 0.035 Uiso 1 1 calc R
C23 C 0.7811(4) 1.2241(4) 0.0205(2) 0.0237(8) Uani 1 1 d .
H23A H 0.8213 1.2745 0.0796 0.028 Uiso 1 1 calc R
H23B H 0.8635 1.2234 -0.0219 0.028 Uiso 1 1 calc R
C24 C 0.6623(4) 1.3056(4) -0.0181(2) 0.0223(8) Uani 1 1 d .
O8 O 0.3044(3) 0.4028(3) 0.12972(19) 0.0299(6) Uani 1 1 d D
H8A H 0.302(5) 0.351(4) 0.0801(18) 0.036 Uiso 1 1 d D
H8B H 0.237(3) 0.450(4) 0.145(3) 0.036 Uiso 1 1 d 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O6 Gd1 O1 86.14(9) 1_545 2_666
O6 Gd1 O7 112.95(9) 1_545 2_675
O1 Gd1 O7 148.15(9) 2_666 2_675
O6 Gd1 O4 131.68(9) 1_545 .
O1 Gd1 O4 75.33(9) 2_666 .
O7 Gd1 O4 72.97(8) 2_675 .
O6 Gd1 O5 79.20(9) 1_545 .
O1 Gd1 O5 78.16(9) 2_666 .
O7 Gd1 O5 80.71(9) 2_675 .
O4 Gd1 O5 53.68(8) . .
O6 Gd1 O8 78.19(9) 1_545 .
O1 Gd1 O8 137.86(9) 2_666 .
O7 Gd1 O8 73.08(9) 2_675 .
O4 Gd1 O8 141.90(9) . .
O5 Gd1 O8 134.86(9) . .
O6 Gd1 N2 147.36(9) 1_545 .
O1 Gd1 N2 97.82(9) 2_666 .
O7 Gd1 N2 79.86(9) 2_675 .
O4 Gd1 N2 80.15(9) . .
O5 Gd1 N2 133.39(9) . .
O8 Gd1 N2 77.36(9) . .
O6 Gd1 N1 89.12(9) 1_545 .
O1 Gd1 N1 68.59(9) 2_666 .
O7 Gd1 N1 133.45(9) 2_675 .
O4 Gd1 N1 122.58(9) . .
O5 Gd1 N1 145.42(9) . .
O8 Gd1 N1 72.27(9) . .
N2 Gd1 N1 62.96(9) . .
O3 S1 O2 113.02(16) . .
O3 S1 O1 113.13(16) . .
O2 S1 O1 110.76(16) . .
O3 S1 C19 106.94(17) . .
O2 S1 C19 107.75(16) . .
O1 S1 C19 104.66(16) . .
C1 N1 C12 117.8(3) . .
C1 N1 Gd1 121.8(2) . .
C12 N1 Gd1 120.1(2) . .
C10 N2 C11 117.6(3) . .
C10 N2 Gd1 121.3(2) . .
C11 N2 Gd1 120.6(2) . .
C13 N3 C5 104.4(3) . .
C13 N4 C6 106.9(3) . .
C13 N4 H4 126.6 . .
C6 N4 H4 126.6 . .
S1 O1 Gd1 162.64(16) . 2_666
C20 O4 Gd1 93.6(2) . .
C20 O5 Gd1 92.5(2) . .
C24 O6 Gd1 163.5(3) . 1_565
C24 O7 Gd1 112.8(2) . 2_675
N1 C1 C2 124.4(4) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 118.2(3) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C12 117.9(3) . .
C3 C4 C5 124.3(3) . .
C12 C4 C5 117.8(3) . .
N3 C5 C6 110.7(3) . .
N3 C5 C4 128.8(3) . .
C6 C5 C4 120.4(3) . .
N4 C6 C5 105.9(3) . .
N4 C6 C7 130.3(3) . .
C5 C6 C7 123.8(3) . .
C8 C7 C11 118.4(3) . .
C8 C7 C6 125.5(3) . .
C11 C7 C6 116.2(3) . .
C9 C8 C7 119.1(3) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 118.8(3) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 123.9(3) . .
N2 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N2 C11 C7 122.2(3) . .
N2 C11 C12 117.0(3) . .
C7 C11 C12 120.8(3) . .
N1 C12 C4 121.9(3) . .
N1 C12 C11 117.2(3) . .
C4 C12 C11 120.9(3) . .
N3 C13 N4 112.2(3) . .
N3 C13 C14 123.6(3) . .
N4 C13 C14 123.7(3) . .
C15 C14 C19 117.6(3) . .
C15 C14 C13 115.4(3) . .
C19 C14 C13 127.0(3) . .
C16 C15 C14 122.0(4) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C17 C16 C15 119.8(4) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.7(4) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C18 C19 C14 119.9(3) . .
C18 C19 S1 115.9(3) . .
C14 C19 S1 124.2(3) . .
O4 C20 O5 120.2(3) . .
O4 C20 C21 120.3(3) . .
O5 C20 C21 119.4(3) . .
C20 C21 C22 110.1(3) . .
C20 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
C20 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C21 C22 C23 112.3(3) . .
C21 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C24 C23 C22 108.6(3) . .
C24 C23 H23A 110.0 . .
C22 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
C22 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
O7 C24 O6 122.0(3) . .
O7 C24 C23 118.7(3) . .
O6 C24 C23 119.2(3) . .
Gd1 O8 H8A 109(3) . .
Gd1 O8 H8B 111(3) . .
H8A O8 H8B 122(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.280(2) 1_545
Gd1 O1 2.381(2) 2_666
Gd1 O7 2.405(2) 2_675
Gd1 O4 2.414(2) .
Gd1 O5 2.432(2) .
Gd1 O8 2.472(3) .
Gd1 N2 2.572(3) .
Gd1 N1 2.592(3) .
S1 O3 1.440(3) .
S1 O2 1.455(3) .
S1 O1 1.460(3) .
S1 C19 1.803(4) .
N1 C1 1.322(5) .
N1 C12 1.353(4) .
N2 C10 1.328(4) .
N2 C11 1.359(4) .
N3 C13 1.335(4) .
N3 C5 1.372(4) .
N4 C13 1.363(4) .
N4 C6 1.366(4) .
N4 H4 0.8600 .
O1 Gd1 2.381(2) 2_666
O4 C20 1.255(4) .
O5 C20 1.269(4) .
O6 C24 1.260(4) .
O6 Gd1 2.280(2) 1_565
O7 C24 1.256(4) .
O7 Gd1 2.405(2) 2_675
C1 C2 1.386(5) .
C1 H1 0.9300 .
C2 C3 1.366(5) .
C2 H2 0.9300 .
C3 C4 1.400(5) .
C3 H3 0.9300 .
C4 C12 1.407(5) .
C4 C5 1.432(5) .
C5 C6 1.379(5) .
C6 C7 1.436(5) .
C7 C8 1.398(5) .
C7 C11 1.405(5) .
C8 C9 1.373(5) .
C8 H8 0.9300 .
C9 C10 1.389(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.461(5) .
C13 C14 1.474(5) .
C14 C15 1.389(5) .
C14 C19 1.411(5) .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 C17 1.369(6) .
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.389(5) .
C18 H18 0.9300 .
C20 C21 1.506(5) .
C21 C22 1.527(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.530(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.509(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
O8 H8A 0.821(19) .
O8 H8B 0.813(19) .
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
O6 Gd1 N1 C1 22.3(3) 1_545 .
O1 Gd1 N1 C1 -63.9(3) 2_666 .
O7 Gd1 N1 C1 143.8(3) 2_675 .
O4 Gd1 N1 C1 -118.9(3) . .
O5 Gd1 N1 C1 -47.0(4) . .
O8 Gd1 N1 C1 100.2(3) . .
N2 Gd1 N1 C1 -175.3(3) . .
O6 Gd1 N1 C12 -150.7(3) 1_545 .
O1 Gd1 N1 C12 123.1(3) 2_666 .
O7 Gd1 N1 C12 -29.2(3) 2_675 .
O4 Gd1 N1 C12 68.1(3) . .
O5 Gd1 N1 C12 139.9(2) . .
O8 Gd1 N1 C12 -72.8(2) . .
N2 Gd1 N1 C12 11.7(2) . .
O6 Gd1 N2 C10 -150.3(2) 1_545 .
O1 Gd1 N2 C10 114.6(3) 2_666 .
O7 Gd1 N2 C10 -33.2(3) 2_675 .
O4 Gd1 N2 C10 41.1(3) . .
O5 Gd1 N2 C10 33.6(3) . .
O8 Gd1 N2 C10 -108.0(3) . .
N1 Gd1 N2 C10 175.7(3) . .
O6 Gd1 N2 C11 21.3(3) 1_545 .
O1 Gd1 N2 C11 -73.7(3) 2_666 .
O7 Gd1 N2 C11 138.4(3) 2_675 .
O4 Gd1 N2 C11 -147.3(3) . .
O5 Gd1 N2 C11 -154.8(2) . .
O8 Gd1 N2 C11 63.7(2) . .
N1 Gd1 N2 C11 -12.7(2) . .
O3 S1 O1 Gd1 68.0(6) . 2_666
O2 S1 O1 Gd1 -163.9(5) . 2_666
C19 S1 O1 Gd1 -48.0(6) . 2_666
O6 Gd1 O4 C20 16.1(3) 1_545 .
O1 Gd1 O4 C20 87.0(2) 2_666 .
O7 Gd1 O4 C20 -89.8(2) 2_675 .
O5 Gd1 O4 C20 1.1(2) . .
O8 Gd1 O4 C20 -117.7(2) . .
N2 Gd1 O4 C20 -172.1(2) . .
N1 Gd1 O4 C20 139.1(2) . .
O6 Gd1 O5 C20 -169.8(2) 1_545 .
O1 Gd1 O5 C20 -81.5(2) 2_666 .
O7 Gd1 O5 C20 74.6(2) 2_675 .
O4 Gd1 O5 C20 -1.09(19) . .
O8 Gd1 O5 C20 129.2(2) . .
N2 Gd1 O5 C20 8.1(3) . .
N1 Gd1 O5 C20 -97.5(2) . .
C12 N1 C1 C2 0.2(6) . .
Gd1 N1 C1 C2 -172.9(3) . .
N1 C1 C2 C3 1.8(6) . .
C1 C2 C3 C4 -1.0(5) . .
C2 C3 C4 C12 -1.6(5) . .
C2 C3 C4 C5 178.9(3) . .
C13 N3 C5 C6 1.0(4) . .
C13 N3 C5 C4 -175.7(4) . .
C3 C4 C5 N3 -7.9(6) . .
C12 C4 C5 N3 172.6(3) . .
C3 C4 C5 C6 175.5(3) . .
C12 C4 C5 C6 -3.9(5) . .
C13 N4 C6 C5 -0.7(4) . .
C13 N4 C6 C7 176.1(4) . .
N3 C5 C6 N4 -0.2(4) . .
C4 C5 C6 N4 176.9(3) . .
N3 C5 C6 C7 -177.3(3) . .
C4 C5 C6 C7 -0.2(5) . .
N4 C6 C7 C8 8.4(6) . .
C5 C6 C7 C8 -175.4(3) . .
N4 C6 C7 C11 -172.1(3) . .
C5 C6 C7 C11 4.2(5) . .
C11 C7 C8 C9 0.0(5) . .
C6 C7 C8 C9 179.5(3) . .
C7 C8 C9 C10 1.3(5) . .
C11 N2 C10 C9 -1.1(5) . .
Gd1 N2 C10 C9 170.8(3) . .
C8 C9 C10 N2 -0.9(5) . .
C10 N2 C11 C7 2.5(5) . .
Gd1 N2 C11 C7 -169.4(2) . .
C10 N2 C11 C12 -175.1(3) . .
Gd1 N2 C11 C12 13.0(4) . .
C8 C7 C11 N2 -2.0(5) . .
C6 C7 C11 N2 178.4(3) . .
C8 C7 C11 C12 175.5(3) . .
C6 C7 C11 C12 -4.1(5) . .
C1 N1 C12 C4 -3.1(5) . .
Gd1 N1 C12 C4 170.2(2) . .
C1 N1 C12 C11 176.3(3) . .
Gd1 N1 C12 C11 -10.4(4) . .
C3 C4 C12 N1 3.8(5) . .
C5 C4 C12 N1 -176.7(3) . .
C3 C4 C12 C11 -175.6(3) . .
C5 C4 C12 C11 3.9(5) . .
N2 C11 C12 N1 -1.6(5) . .
C7 C11 C12 N1 -179.2(3) . .
N2 C11 C12 C4 177.8(3) . .
C7 C11 C12 C4 0.2(5) . .
C5 N3 C13 N4 -1.5(4) . .
C5 N3 C13 C14 170.6(3) . .
C6 N4 C13 N3 1.4(4) . .
C6 N4 C13 C14 -170.7(3) . .
N3 C13 C14 C15 -21.0(5) . .
N4 C13 C14 C15 150.3(4) . .
N3 C13 C14 C19 161.5(4) . .
N4 C13 C14 C19 -27.3(6) . .
C19 C14 C15 C16 1.1(6) . .
C13 C14 C15 C16 -176.7(3) . .
C14 C15 C16 C17 1.2(6) . .
C15 C16 C17 C18 -1.8(6) . .
C16 C17 C18 C19 -0.1(6) . .
C17 C18 C19 C14 2.4(5) . .
C17 C18 C19 S1 -176.2(3) . .
C15 C14 C19 C18 -2.9(5) . .
C13 C14 C19 C18 174.6(3) . .
C15 C14 C19 S1 175.6(3) . .
C13 C14 C19 S1 -6.8(5) . .
O3 S1 C19 C18 1.2(3) . .
O2 S1 C19 C18 -120.6(3) . .
O1 S1 C19 C18 121.4(3) . .
O3 S1 C19 C14 -177.4(3) . .
O2 S1 C19 C14 60.8(3) . .
O1 S1 C19 C14 -57.1(3) . .
Gd1 O4 C20 O5 -2.0(3) . .
Gd1 O4 C20 C21 175.5(3) . .
Gd1 O5 C20 O4 2.0(3) . .
Gd1 O5 C20 C21 -175.5(3) . .
O4 C20 C21 C22 -95.2(4) . .
O5 C20 C21 C22 82.2(4) . .
C20 C21 C22 C23 171.2(3) . .
C21 C22 C23 C24 -169.7(3) . .
Gd1 O7 C24 O6 7.3(4) 2_675 .
Gd1 O7 C24 C23 -176.1(2) 2_675 .
Gd1 O6 C24 O7 -140.4(7) 1_565 .
Gd1 O6 C24 C23 43.0(10) 1_565 .
C22 C23 C24 O7 -77.3(4) . .
C22 C23 C24 O6 99.4(4) . .
