#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:46:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715697.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_7715697
loop_
_publ_author_name
'Chen, Yun-Long'
'Feng, Min'
'Zhu, Xiaofei'
'Zheng, Zhiping'
_publ_section_title
;
 Lanthanide complexes with an azo-dye chromophore ligand: syntheses,
 crystal structures, and near-infrared luminescence by long-wavelength
 excitation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7350
_journal_page_last               7357
_journal_paper_doi               10.1039/d4dt00577e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H38 Gd2 N4 O26 S4, 8(H2 O)'
_chemical_formula_sum            'C32 H54 Gd2 N4 O34 S4'
_chemical_formula_weight         1481.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2177(10)
_cell_length_b                   7.4551(4)
_cell_length_c                   23.3788(13)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.678
_cell_volume                     2531.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.466
_diffrn_reflns_theta_min         2.678
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8314.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+6.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4264
_reflns_number_total             5213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00577e2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715696--7715701.cif.'
_cod_database_code               7715697
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Gd1-H4WB
 2.85 with sigma of 0.02
3.a Free rotating group:
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB)
3.b Rotating group:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C6(H6), C13(H13), C11(H11), C2(H2), C3(H3), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.71326(2) 0.48022(3) 0.40891(2) 0.01195(9) Uani 1 1 d D . . . .
S2 S 0.45950(8) 0.89201(16) 0.60355(6) 0.0139(3) Uani 1 1 d . . . . .
S1 S 0.99475(9) 0.96761(17) 0.67038(6) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.6259(2) 0.5978(4) 0.46566(15) 0.0130(7) Uani 1 1 d . . . . .
O4 O 0.4226(2) 0.7145(4) 0.61157(16) 0.0133(7) Uani 1 1 d . . . . .
O3 O 0.3933(3) 0.9981(4) 0.55804(18) 0.0211(8) Uani 1 1 d . . . . .
O6W O 0.5690(3) 0.1258(5) 0.24875(18) 0.0224(9) Uani 1 1 d G . . . .
H6WA H 0.537826 0.213982 0.227460 0.034 Uiso 1 1 d G U . . .
H6WB H 0.537286 0.096394 0.272962 0.034 Uiso 1 1 d G U . . .
O7W O 0.8149(3) 0.3475(5) 0.24514(19) 0.0252(9) Uani 1 1 d G . . . .
H7WA H 0.854328 0.272300 0.267881 0.038 Uiso 1 1 d G U . . .
H7WB H 0.843082 0.451358 0.251499 0.038 Uiso 1 1 d G U . . .
O2 O 0.8104(2) 0.5937(5) 0.49497(16) 0.0186(8) Uani 1 1 d . . . . .
O5 O 0.4938(3) 0.9886(5) 0.66008(18) 0.0203(8) Uani 1 1 d . . . . .
O4W O 0.6983(3) 0.3605(5) 0.31222(17) 0.0206(8) Uani 1 1 d . . . . .
H4WA H 0.732035 0.415360 0.290528 0.031 Uiso 1 1 d R U . . .
H4WB H 0.646259 0.388266 0.283703 0.031 Uiso 1 1 d DR U . . .
O3W O 0.5803(2) 0.6437(5) 0.34407(17) 0.0190(8) Uani 1 1 d . . . . .
H3WA H 0.580966 0.757061 0.355252 0.028 Uiso 1 1 d R U . . .
H3WB H 0.549416 0.609709 0.310102 0.028 Uiso 1 1 d R U . . .
O8W O 0.9019(3) 0.9685(6) 0.4466(2) 0.0323(10) Uani 1 1 d G . . . .
H8WA H 0.940617 0.881711 0.461673 0.048 Uiso 1 1 d G U . . .
H8WB H 0.924459 1.019657 0.420406 0.048 Uiso 1 1 d G U . . .
O9W O 1.0208(3) 0.6343(5) 0.45366(19) 0.0252(9) Uani 1 1 d G . . . .
H9WA H 1.069231 0.565173 0.466560 0.038 Uiso 1 1 d G U . . .
H9WB H 1.034757 0.707382 0.428506 0.038 Uiso 1 1 d G U . . .
O6 O 0.9971(3) 1.1525(5) 0.64986(18) 0.0269(9) Uani 1 1 d . . . . .
O7 O 0.9919(3) 0.9611(6) 0.73122(18) 0.0300(10) Uani 1 1 d . . . . .
N2 N 0.4641(3) 0.7276(5) 0.4871(2) 0.0147(9) Uani 1 1 d . . . . .
O1W O 0.7622(3) 0.1993(5) 0.46006(18) 0.0215(8) Uani 1 1 d . . . . .
H1WA H 0.808530 0.152157 0.449428 0.032 Uiso 1 1 d R U . . .
H1WB H 0.722530 0.110407 0.450088 0.032 Uiso 1 1 d R U . . .
O5W O 0.8702(2) 0.4177(5) 0.40527(18) 0.0222(9) Uani 1 1 d . . . . .
H5WA H 0.901841 0.519207 0.409300 0.033 Uiso 1 1 d R U . . .
H5WB H 0.868151 0.379057 0.369110 0.033 Uiso 1 1 d R U . . .
O2W O 0.7613(3) 0.7520(5) 0.3753(2) 0.0329(11) Uani 1 1 d . . . . .
H2WA H 0.801424 0.830575 0.396382 0.049 Uiso 1 1 d R U . . .
H2WB H 0.743015 0.798094 0.338932 0.049 Uiso 1 1 d R U . . .
N1 N 0.4541(3) 0.6490(5) 0.43575(19) 0.0142(9) Uani 1 1 d . . . . .
H1 H 0.503223 0.613548 0.426389 0.017 Uiso 1 1 calc R U . . .
O8 O 1.0688(3) 0.8616(5) 0.6597(2) 0.0296(10) Uani 1 1 d . . . . .
C7 C 0.5496(3) 0.7541(6) 0.5242(2) 0.0126(10) Uani 1 1 d . . . . .
C9 C 0.6414(3) 0.9006(6) 0.6156(2) 0.0153(11) Uani 1 1 d . . . . .
H9 H 0.644801 0.965761 0.651122 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7227(3) 0.7517(6) 0.5506(2) 0.0125(10) Uani 1 1 d . . . . .
C10 C 0.7251(3) 0.8579(6) 0.6014(2) 0.0121(10) Uani 1 1 d . . . . .
C6 C 0.2855(3) 0.6734(7) 0.4069(2) 0.0170(11) Uani 1 1 d . . . . .
H6 H 0.287696 0.736418 0.442590 0.020 Uiso 1 1 calc R U . . .
C13 C 0.8894(4) 0.7707(6) 0.5768(2) 0.0153(11) Uani 1 1 d . . . . .
H13 H 0.945999 0.744056 0.569344 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5574(3) 0.8490(6) 0.5788(2) 0.0129(10) Uani 1 1 d . . . . .
C12 C 0.8893(3) 0.8761(6) 0.6251(2) 0.0153(11) Uani 1 1 d . . . . .
C11 C 0.8093(4) 0.9178(7) 0.6394(2) 0.0173(11) Uani 1 1 d . . . . .
H11 H 0.811871 0.985553 0.674321 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3661(3) 0.6198(6) 0.3949(2) 0.0132(10) Uani 1 1 d . . . . .
C16 C 0.6331(3) 0.6964(6) 0.5117(2) 0.0113(10) Uani 1 1 d . . . . .
C2 C 0.3627(4) 0.5298(7) 0.3417(2) 0.0184(11) Uani 1 1 d . . . . .
H2 H 0.418071 0.497344 0.333434 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8062(3) 0.7014(6) 0.5382(2) 0.0142(10) Uani 1 1 d . . . . .
C3 C 0.2786(4) 0.4885(7) 0.3015(3) 0.0232(12) Uani 1 1 d . . . . .
H3 H 0.275873 0.424802 0.265789 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2013(4) 0.6313(7) 0.3646(3) 0.0225(12) Uani 1 1 d . . . . .
H5 H 0.145678 0.666848 0.371875 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1972(4) 0.5402(7) 0.3131(3) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.139247 0.512180 0.285276 0.030 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 Gd1 O4 74.97(11) . 3_666 ?
O1 Gd1 O4W 141.22(12) . . ?
O1 Gd1 O3W 69.97(12) . . ?
O1 Gd1 O1W 100.95(13) . . ?
O1 Gd1 O5W 145.31(12) . . ?
O1 Gd1 O2W 98.85(14) . . ?
O4 Gd1 O3W 71.50(11) 3_666 . ?
O4 Gd1 O5W 130.66(11) 3_666 . ?
O2 Gd1 O1 71.63(12) . . ?
O2 Gd1 O4 132.84(13) . 3_666 ?
O2 Gd1 O4W 146.42(13) . . ?
O2 Gd1 O3W 123.97(12) . . ?
O2 Gd1 O1W 82.05(13) . . ?
O2 Gd1 O5W 73.73(13) . . ?
O2 Gd1 O2W 77.98(14) . . ?
O4W Gd1 O4 75.92(12) . 3_666 ?
O4W Gd1 O3W 76.86(13) . . ?
O4W Gd1 O1W 94.18(13) . . ?
O4W Gd1 O5W 73.37(13) . . ?
O3W Gd1 O5W 134.53(13) . . ?
O1W Gd1 O4 72.62(12) . 3_666 ?
O1W Gd1 O3W 144.11(12) . . ?
O1W Gd1 O5W 72.17(13) . . ?
O2W Gd1 O4 140.15(12) . 3_666 ?
O2W Gd1 O4W 87.52(14) . . ?
O2W Gd1 O3W 69.51(13) . . ?
O2W Gd1 O1W 145.69(14) . . ?
O2W Gd1 O5W 75.58(14) . . ?
O4 S2 C8 105.5(2) . . ?
O3 S2 O4 111.9(2) . . ?
O3 S2 C8 108.9(2) . . ?
O5 S2 O4 112.1(2) . . ?
O5 S2 O3 112.0(2) . . ?
O5 S2 C8 106.0(2) . . ?
O6 S1 C12 105.9(2) . . ?
O7 S1 O6 111.5(3) . . ?
O7 S1 O8 113.9(3) . . ?
O7 S1 C12 106.8(3) . . ?
O8 S1 O6 111.0(3) . . ?
O8 S1 C12 107.3(2) . . ?
C16 O1 Gd1 141.2(3) . . ?
S2 O4 Gd1 147.0(2) . 3_666 ?
H6WA O6W H6WB 104.3 . . ?
H7WA O7W H7WB 104.6 . . ?
C14 O2 Gd1 138.0(3) . . ?
Gd1 O4W H4WA 116.6 . . ?
Gd1 O4W H4WB 115.7 . . ?
H4WA O4W H4WB 90.1 . . ?
Gd1 O3W H3WA 110.9 . . ?
Gd1 O3W H3WB 124.3 . . ?
H3WA O3W H3WB 121.8 . . ?
H8WA O8W H8WB 104.3 . . ?
H9WA O9W H9WB 104.4 . . ?
N1 N2 C7 119.0(4) . . ?
Gd1 O1W H1WA 111.0 . . ?
Gd1 O1W H1WB 115.8 . . ?
H1WA O1W H1WB 99.6 . . ?
Gd1 O5W H5WA 109.7 . . ?
Gd1 O5W H5WB 109.7 . . ?
H5WA O5W H5WB 104.0 . . ?
Gd1 O2W H2WA 127.8 . . ?
Gd1 O2W H2WB 127.9 . . ?
H2WA O2W H2WB 104.3 . . ?
N2 N1 H1 119.3 . . ?
N2 N1 C1 121.3(4) . . ?
C1 N1 H1 119.3 . . ?
N2 C7 C8 117.0(4) . . ?
N2 C7 C16 124.3(5) . . ?
C8 C7 C16 118.7(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C15 C16 117.8(4) . . ?
C10 C15 C14 120.9(4) . . ?
C14 C15 C16 121.3(5) . . ?
C15 C10 C9 120.8(4) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 C15 120.0(5) . . ?
C1 C6 H6 121.1 . . ?
C1 C6 C5 117.9(5) . . ?
C5 C6 H6 121.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C7 C8 S2 121.5(4) . . ?
C9 C8 S2 117.5(4) . . ?
C9 C8 C7 120.9(5) . . ?
C13 C12 S1 119.2(4) . . ?
C13 C12 C11 122.8(5) . . ?
C11 C12 S1 118.1(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C6 C1 N1 122.2(5) . . ?
C6 C1 C2 121.0(5) . . ?
C2 C1 N1 116.8(5) . . ?
O1 C16 C7 118.6(4) . . ?
O1 C16 C15 121.2(4) . . ?
C7 C16 C15 120.2(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
O2 C14 C15 124.6(4) . . ?
O2 C14 C13 118.5(5) . . ?
C13 C14 C15 116.9(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
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
Gd1 O1 2.313(3) . ?
Gd1 O4 2.454(3) 3_666 ?
Gd1 O2 2.274(3) . ?
Gd1 O4W 2.377(4) . ?
Gd1 O3W 2.459(3) . ?
Gd1 O1W 2.416(4) . ?
Gd1 O5W 2.459(4) . ?
Gd1 O2W 2.367(4) . ?
S2 O4 1.471(4) . ?
S2 O3 1.460(4) . ?
S2 O5 1.458(4) . ?
S2 C8 1.781(5) . ?
S1 O6 1.463(4) . ?
S1 O7 1.437(4) . ?
S1 O8 1.459(4) . ?
S1 C12 1.774(5) . ?
O1 C16 1.280(6) . ?
O6W H6WA 0.8739 . ?
O6W H6WB 0.8743 . ?
O7W H7WA 0.8749 . ?
O7W H7WB 0.8761 . ?
O2 C14 1.307(6) . ?
O4W H4WA 0.9184 . ?
O4W H4WB 0.8939 . ?
O3W H3WA 0.8836 . ?
O3W H3WB 0.8323 . ?
O8W H8WA 0.8751 . ?
O8W H8WB 0.8739 . ?
O9W H9WA 0.8761 . ?
O9W H9WB 0.8737 . ?
N2 N1 1.304(6) . ?
N2 C7 1.344(7) . ?
O1W H1WA 0.8866 . ?
O1W H1WB 0.8803 . ?
O5W H5WA 0.8868 . ?
O5W H5WB 0.8848 . ?
O2W H2WA 0.8826 . ?
O2W H2WB 0.8812 . ?
N1 H1 0.8800 . ?
N1 C1 1.411(6) . ?
C7 C8 1.433(7) . ?
C7 C16 1.453(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.445(7) . ?
C9 C8 1.364(7) . ?
C15 C10 1.418(7) . ?
C15 C16 1.455(7) . ?
C15 C14 1.436(7) . ?
C10 C11 1.397(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.396(7) . ?
C6 C5 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(7) . ?
C13 C14 1.415(7) . ?
C12 C11 1.392(7) . ?
C11 H11 0.9500 . ?
C1 C2 1.400(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(9) . ?
C4 H4 0.9500 . ?
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
O6W H6WA O6 0.87 2.00 2.786(5) 149.3 4_575 yes
O6W H6WB O5 0.87 1.88 2.721(6) 161.9 3_666 yes
O7W H7WA O8 0.87 2.01 2.856(6) 161.7 3_766 yes
O7W H7WB O6W 0.88 1.87 2.701(5) 158.4 2_655 yes
O4W H4WA O7W 0.92 1.94 2.698(6) 138.3 . yes
O3W H3WA O5 0.88 2.19 2.955(5) 145.3 3_676 yes
O3W H3WB O7 0.83 1.87 2.694(5) 173.6 4_575 yes
O8W H8WA O9W 0.88 2.25 3.054(6) 152.8 . yes
O8W H8WB O8 0.87 2.10 2.939(7) 160.4 3_776 yes
O9W H9WA O2 0.88 2.14 3.014(5) 175.4 3_766 yes
O9W H9WB O6 0.87 2.04 2.840(6) 152.2 3_776 yes
O1W H1WA O8W 0.89 1.99 2.824(6) 156.6 1_545 yes
O1W H1WB O3 0.88 1.90 2.711(5) 153.1 3_666 yes
O5W H5WA O9W 0.89 1.99 2.754(5) 143.4 . yes
O5W H5WB O8 0.88 2.23 2.888(5) 130.9 3_766 yes
O2W H2WA O8W 0.88 1.92 2.798(6) 170.6 . yes
O2W H2WB O7W 0.88 1.93 2.798(6) 166.2 2_655 yes
N1 H1 O1 0.88 1.82 2.525(5) 135.5 . 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
Gd1 O1 C16 C7 170.6(3) . . . . ?
Gd1 O1 C16 C15 -8.8(8) . . . . ?
Gd1 O2 C14 C15 17.0(8) . . . . ?
Gd1 O2 C14 C13 -164.8(4) . . . . ?
S1 C12 C11 C10 175.2(4) . . . . ?
O4 S2 C8 C7 60.6(4) . . . . ?
O4 S2 C8 C9 -115.7(4) . . . . ?
O3 S2 O4 Gd1 -12.7(5) . . . 3_666 ?
O3 S2 C8 C7 -59.7(4) . . . . ?
O3 S2 C8 C9 124.0(4) . . . . ?
O5 S2 O4 Gd1 114.2(4) . . . 3_666 ?
O5 S2 C8 C7 179.6(4) . . . . ?
O5 S2 C8 C9 3.3(5) . . . . ?
O6 S1 C12 C13 98.9(4) . . . . ?
O6 S1 C12 C11 -79.8(5) . . . . ?
O7 S1 C12 C13 -142.1(4) . . . . ?
O7 S1 C12 C11 39.2(5) . . . . ?
N2 N1 C1 C6 0.2(7) . . . . ?
N2 N1 C1 C2 -178.2(4) . . . . ?
N2 C7 C8 S2 11.8(6) . . . . ?
N2 C7 C8 C9 -172.1(4) . . . . ?
N2 C7 C16 O1 -7.6(7) . . . . ?
N2 C7 C16 C15 171.8(4) . . . . ?
N1 N2 C7 C8 176.9(4) . . . . ?
N1 N2 C7 C16 -1.7(7) . . . . ?
N1 C1 C2 C3 176.5(4) . . . . ?
O8 S1 C12 C13 -19.7(5) . . . . ?
O8 S1 C12 C11 161.7(4) . . . . ?
C7 N2 N1 C1 -179.3(4) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C15 C10 C11 C12 2.2(7) . . . . ?
C10 C9 C8 S2 174.9(4) . . . . ?
C10 C9 C8 C7 -1.4(7) . . . . ?
C10 C15 C16 O1 -178.8(4) . . . . ?
C10 C15 C16 C7 1.8(7) . . . . ?
C10 C15 C14 O2 174.9(5) . . . . ?
C10 C15 C14 C13 -3.4(7) . . . . ?
C6 C1 C2 C3 -2.0(8) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C13 C12 C11 C10 -3.5(8) . . . . ?
C8 S2 O4 Gd1 -130.9(4) . . . 3_666 ?
C8 C7 C16 O1 173.8(4) . . . . ?
C8 C7 C16 C15 -6.8(7) . . . . ?
C8 C9 C10 C15 -3.8(7) . . . . ?
C8 C9 C10 C11 178.2(5) . . . . ?
C12 C13 C14 O2 -176.2(5) . . . . ?
C12 C13 C14 C15 2.2(7) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C16 C7 C8 S2 -169.5(3) . . . . ?
C16 C7 C8 C9 6.6(7) . . . . ?
C16 C15 C10 C9 3.4(7) . . . . ?
C16 C15 C10 C11 -178.5(4) . . . . ?
C16 C15 C14 O2 -5.4(8) . . . . ?
C16 C15 C14 C13 176.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C14 C15 C10 C9 -176.8(4) . . . . ?
C14 C15 C10 C11 1.2(7) . . . . ?
C14 C15 C16 O1 1.5(7) . . . . ?
C14 C15 C16 C7 -177.9(4) . . . . ?
C14 C13 C12 S1 -177.4(4) . . . . ?
C14 C13 C12 C11 1.2(8) . . . . ?
C5 C6 C1 N1 -177.3(5) . . . . ?
C5 C6 C1 C2 1.2(7) . . . . ?
