#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:46:30 +0200 (Sun 05 de May de 2024) $
#$Revision: 291620 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/57/7715701.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_7715701
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         'C52 H78 Gd2 N4 O26 S14'
_chemical_formula_sum            'C56 H90 Gd2 N4 O28 S16'
_chemical_formula_weight         2094.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-16
_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                113.012(3)
_cell_angle_beta                 90.218(3)
_cell_angle_gamma                111.884(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2789(8)
_cell_length_b                   14.5397(11)
_cell_length_c                   15.0454(11)
_cell_measurement_reflns_used    7285
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.27
_cell_volume                     2074.8(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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_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  0.0622
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.667
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8463.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       needle
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7601
_reflns_number_total             9543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00577e2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715696--7715701.cif.'
_cod_database_code               7715701
_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.
;
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C9(H9), C2(H2), C11(H11), C6(H6), C4(H4), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20A,
 H20B,H20C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.62747(2) 0.44381(2) 0.72233(2) 0.00900(6) Uani 1 1 d . . . . .
S1 S 0.85964(8) 0.04718(7) 0.78453(7) 0.01087(19) Uani 1 1 d . . . . .
S5 S 0.47442(9) 0.22502(8) 0.48482(7) 0.0134(2) Uani 1 1 d . . . . .
S2 S 0.58011(9) 0.40134(8) 1.19733(7) 0.0146(2) Uani 1 1 d . . . . .
S3 S 0.62519(9) 0.61936(8) 0.59924(8) 0.0174(2) Uani 1 1 d . . . . .
S6 S 0.31103(9) 0.30616(9) 0.74977(7) 0.0173(2) Uani 1 1 d . . . . .
S4 S 0.97231(10) 0.55648(9) 0.71901(8) 0.0225(2) Uani 1 1 d . . . . .
S7 S 0.80366(11) 0.68347(10) 0.94418(9) 0.0323(3) Uani 1 1 d . . . . .
O11 O 0.5980(2) 0.3012(2) 0.56054(19) 0.0136(6) Uani 1 1 d . . . . .
O1 O 0.6990(3) 0.3160(2) 0.7351(2) 0.0186(6) Uani 1 1 d . . . . .
O8 O 0.4741(2) 0.4359(2) 1.19522(19) 0.0147(6) Uani 1 1 d . . . . .
O9 O 0.5952(3) 0.5152(2) 0.6121(2) 0.0199(6) Uani 1 1 d . . . . .
O5 O 0.8444(3) 0.0043(2) 0.8587(2) 0.0169(6) Uani 1 1 d . . . . .
O12 O 0.4108(2) 0.3175(2) 0.6824(2) 0.0169(6) Uani 1 1 d . . . . .
O4 O 0.7872(2) -0.0355(2) 0.6883(2) 0.0165(6) Uani 1 1 d . . . . .
O3 O 0.9946(2) 0.1091(2) 0.7838(2) 0.0155(6) Uani 1 1 d . . . . .
O2 O 0.5893(3) 0.4252(2) 0.8697(2) 0.0187(6) Uani 1 1 d . . . . .
O10 O 0.8360(3) 0.4764(2) 0.6625(2) 0.0216(7) Uani 1 1 d . . . . .
O7 O 0.5440(3) 0.3082(3) 1.2201(2) 0.0332(8) Uani 1 1 d . . . . .
O6 O 0.6998(3) 0.4913(3) 1.2579(2) 0.0269(7) Uani 1 1 d . . . . .
O13 O 0.7945(3) 0.6005(3) 0.8413(2) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.8158(3) 0.1673(3) 0.6746(2) 0.0131(7) Uani 1 1 d . . . . .
N1 N 0.8035(3) 0.2080(3) 0.6123(2) 0.0147(7) Uani 1 1 d . . . . .
H1 H 0.765656 0.253819 0.625656 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5832(4) 0.4051(3) 1.0176(3) 0.0142(8) Uani 1 1 d . . . . .
H13 H 0.541688 0.453850 1.042036 0.017 Uiso 1 1 calc R U . . .
C14 C 0.6157(4) 0.3802(3) 0.9218(3) 0.0134(8) Uani 1 1 d . . . . .
C12 C 0.6112(3) 0.3592(3) 1.0749(3) 0.0118(8) Uani 1 1 d . . . . .
C16 C 0.7138(3) 0.2748(3) 0.7928(3) 0.0120(8) Uani 1 1 d . . . . .
C15 C 0.6766(3) 0.3041(3) 0.8870(3) 0.0110(7) Uani 1 1 d . . . . .
C9 C 0.7555(3) 0.1756(3) 0.9125(3) 0.0116(8) Uani 1 1 d . . . . .
H9 H 0.768473 0.142526 0.952946 0.014 Uiso 1 1 calc R U . . .
C8 C 0.7892(3) 0.1460(3) 0.8231(3) 0.0105(7) Uani 1 1 d . . . . .
C7 C 0.7728(3) 0.1960(3) 0.7594(3) 0.0119(8) Uani 1 1 d . . . . .
C10 C 0.7003(3) 0.2557(3) 0.9494(3) 0.0114(8) Uani 1 1 d . . . . .
C2 C 0.8507(4) 0.2313(3) 0.4654(3) 0.0195(9) Uani 1 1 d . . . . .
H2 H 0.819359 0.287264 0.485027 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6689(3) 0.2844(3) 1.0422(3) 0.0118(8) Uani 1 1 d . . . . .
H11 H 0.686249 0.253707 1.083398 0.014 Uiso 1 1 calc R U . . .
C22 C 0.4315(4) 0.0967(3) 0.4898(3) 0.0237(10) Uani 1 1 d . . . . .
H22A H 0.504308 0.074692 0.478152 0.035 Uiso 1 1 calc R U . . .
H22B H 0.355472 0.041612 0.439372 0.035 Uiso 1 1 calc R U . . .
H22C H 0.411055 0.102993 0.554625 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7396(4) 0.7281(3) 0.7052(3) 0.0230(9) Uani 1 1 d . . . . .
H17A H 0.697320 0.738287 0.762958 0.035 Uiso 1 1 calc R U . . .
H17B H 0.771575 0.795704 0.695875 0.035 Uiso 1 1 calc R U . . .
H17C H 0.812509 0.709745 0.714688 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2996(4) 0.1899(4) 0.7678(4) 0.0257(10) Uani 1 1 d . . . . .
H23A H 0.290677 0.130108 0.704387 0.039 Uiso 1 1 calc R U . . .
H23B H 0.223731 0.166894 0.798027 0.039 Uiso 1 1 calc R U . . .
H23C H 0.378237 0.208295 0.810861 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5265(4) 0.1918(4) 0.3692(3) 0.0211(9) Uani 1 1 d . . . . .
H21A H 0.557257 0.256320 0.354943 0.032 Uiso 1 1 calc R U . . .
H21B H 0.453787 0.132413 0.317931 0.032 Uiso 1 1 calc R U . . .
H21C H 0.597246 0.168543 0.371050 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7309(4) 0.6159(4) 0.5122(4) 0.0315(11) Uani 1 1 d . . . . .
H18A H 0.798708 0.596190 0.530015 0.047 Uiso 1 1 calc R U . . .
H18B H 0.770868 0.688031 0.511543 0.047 Uiso 1 1 calc R U . . .
H18C H 0.681430 0.561393 0.446971 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8985(3) 0.0957(3) 0.4962(3) 0.0160(8) Uani 1 1 d . . . . .
H6 H 0.898122 0.058724 0.536179 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9454(4) 0.1222(4) 0.3496(3) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.978393 0.103939 0.290037 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8515(3) 0.1772(3) 0.5246(3) 0.0143(8) Uani 1 1 d . . . . .
C3 C 0.8966(4) 0.2016(4) 0.3777(3) 0.0274(10) Uani 1 1 d . . . . .
H3 H 0.894399 0.236476 0.336250 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9460(4) 0.0691(3) 0.4088(3) 0.0167(8) Uani 1 1 d . . . . .
H5 H 0.979122 0.014219 0.389317 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1611(4) 0.2478(4) 0.6690(3) 0.0250(10) Uani 1 1 d . . . . .
H24A H 0.152620 0.302921 0.650548 0.037 Uiso 1 1 calc R U . . .
H24B H 0.089305 0.222693 0.702050 0.037 Uiso 1 1 calc R U . . .
H24C H 0.158857 0.185649 0.610070 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8870(5) 0.6530(4) 1.0234(4) 0.0393(13) Uani 1 1 d . . . . .
H25A H 0.828381 0.585923 1.027570 0.059 Uiso 1 1 calc R U . . .
H25B H 0.915637 0.713691 1.088905 0.059 Uiso 1 1 calc R U . . .
H25C H 0.962699 0.642701 0.996872 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0758(4) 0.5322(4) 0.6321(3) 0.0266(10) Uani 1 1 d . . . . .
H20A H 1.050209 0.453246 0.595934 0.040 Uiso 1 1 calc R U . . .
H20B H 1.165756 0.566682 0.666267 0.040 Uiso 1 1 calc R U . . .
H20C H 1.068535 0.563249 0.586119 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0138(4) 0.4945(4) 0.7908(4) 0.0327(12) Uani 1 1 d . . . . .
H19A H 0.961072 0.496666 0.842597 0.049 Uiso 1 1 calc R U . . .
H19B H 1.105960 0.534891 0.820526 0.049 Uiso 1 1 calc R U . . .
H19C H 0.997020 0.418326 0.748258 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9284(6) 0.8061(5) 0.9525(4) 0.0547(17) Uani 1 1 d . . . . .
H26A H 1.001233 0.790815 0.925230 0.082 Uiso 1 1 calc R U . . .
H26B H 0.957833 0.858951 1.021409 0.082 Uiso 1 1 calc R U . . .
H26C H 0.895118 0.836430 0.915418 0.082 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'
Gd Gd -0.1653 3.9035 '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'
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
O11 Gd1 O10 69.97(9) . . ?
O1 Gd1 O11 70.47(9) . . ?
O1 Gd1 O8 142.92(9) . 2_667 ?
O1 Gd1 O9 142.04(10) . . ?
O1 Gd1 O2 69.00(9) . . ?
O1 Gd1 O10 73.57(10) . . ?
O8 Gd1 O11 137.53(8) 2_667 . ?
O8 Gd1 O10 131.95(10) 2_667 . ?
O9 Gd1 O11 74.91(9) . . ?
O9 Gd1 O8 74.79(9) . 2_667 ?
O9 Gd1 O10 80.43(10) . . ?
O12 Gd1 O11 72.49(9) . . ?
O12 Gd1 O1 91.14(10) . . ?
O12 Gd1 O8 80.10(9) . 2_667 ?
O12 Gd1 O9 92.97(10) . . ?
O12 Gd1 O2 77.20(10) . . ?
O12 Gd1 O10 142.33(10) . . ?
O12 Gd1 O13 147.72(10) . . ?
O2 Gd1 O11 128.03(9) . . ?
O2 Gd1 O8 73.92(9) . 2_667 ?
O2 Gd1 O9 148.37(9) . . ?
O2 Gd1 O10 125.17(9) . . ?
O13 Gd1 O11 139.48(10) . . ?
O13 Gd1 O1 96.52(11) . . ?
O13 Gd1 O8 74.93(10) . 2_667 ?
O13 Gd1 O9 99.78(11) . . ?
O13 Gd1 O2 76.46(11) . . ?
O13 Gd1 O10 69.54(10) . . ?
O5 S1 C8 105.13(17) . . ?
O4 S1 O5 112.78(17) . . ?
O4 S1 O3 113.46(17) . . ?
O4 S1 C8 106.76(16) . . ?
O3 S1 O5 112.92(16) . . ?
O3 S1 C8 104.89(16) . . ?
O11 S5 C22 104.71(17) . . ?
O11 S5 C21 105.27(17) . . ?
C22 S5 C21 98.2(2) . . ?
O8 S2 C12 104.69(16) . . ?
O7 S2 O8 112.76(18) . . ?
O7 S2 O6 113.2(2) . . ?
O7 S2 C12 107.15(19) . . ?
O6 S2 O8 112.54(17) . . ?
O6 S2 C12 105.75(18) . . ?
O9 S3 C17 106.51(18) . . ?
O9 S3 C18 104.8(2) . . ?
C18 S3 C17 98.5(2) . . ?
O12 S6 C23 104.36(19) . . ?
O12 S6 C24 103.04(19) . . ?
C23 S6 C24 99.0(2) . . ?
O10 S4 C20 104.61(19) . . ?
O10 S4 C19 104.8(2) . . ?
C20 S4 C19 97.3(2) . . ?
O13 S7 C25 104.9(2) . . ?
O13 S7 C26 103.8(3) . . ?
C26 S7 C25 99.6(3) . . ?
S5 O11 Gd1 129.09(14) . . ?
C16 O1 Gd1 142.7(3) . . ?
S2 O8 Gd1 148.57(16) . 2_667 ?
S3 O9 Gd1 144.33(17) . . ?
S6 O12 Gd1 128.46(16) . . ?
C14 O2 Gd1 140.6(2) . . ?
S4 O10 Gd1 128.84(17) . . ?
S7 O13 Gd1 135.44(18) . . ?
N1 N2 C7 120.7(3) . . ?
N2 N1 H1 120.5 . . ?
N2 N1 C1 119.1(3) . . ?
C1 N1 H1 120.5 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
O2 C14 C13 119.6(3) . . ?
O2 C14 C15 122.8(4) . . ?
C13 C14 C15 117.6(3) . . ?
C13 C12 S2 118.8(3) . . ?
C13 C12 C11 122.4(4) . . ?
C11 C12 S2 118.7(3) . . ?
O1 C16 C15 122.5(3) . . ?
O1 C16 C7 117.3(3) . . ?
C15 C16 C7 120.3(3) . . ?
C14 C15 C10 119.3(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 C10 118.9(3) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C8 S1 119.3(3) . . ?
C9 C8 C7 120.4(3) . . ?
C7 C8 S1 120.3(3) . . ?
N2 C7 C16 124.6(3) . . ?
N2 C7 C8 116.8(3) . . ?
C8 C7 C16 118.6(3) . . ?
C9 C10 C15 119.1(3) . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 120.4(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
S5 C22 H22A 109.5 . . ?
S5 C22 H22B 109.5 . . ?
S5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S3 C17 H17A 109.5 . . ?
S3 C17 H17B 109.5 . . ?
S3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C23 H23A 109.5 . . ?
S6 C23 H23B 109.5 . . ?
S6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S5 C21 H21A 109.5 . . ?
S5 C21 H21B 109.5 . . ?
S5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C1 119.3(4) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C1 C2 117.7(3) . . ?
C6 C1 N1 121.7(4) . . ?
C6 C1 C2 120.6(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
S6 C24 H24A 109.5 . . ?
S6 C24 H24B 109.5 . . ?
S6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S7 C25 H25A 109.5 . . ?
S7 C25 H25B 109.5 . . ?
S7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S7 C26 H26A 109.5 . . ?
S7 C26 H26B 109.5 . . ?
S7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 O11 2.423(3) . ?
Gd1 O1 2.353(3) . ?
Gd1 O8 2.391(3) 2_667 ?
Gd1 O9 2.363(3) . ?
Gd1 O12 2.342(3) . ?
Gd1 O2 2.360(3) . ?
Gd1 O10 2.467(3) . ?
Gd1 O13 2.352(3) . ?
S1 O5 1.459(3) . ?
S1 O4 1.451(3) . ?
S1 O3 1.454(3) . ?
S1 C8 1.798(4) . ?
S5 O11 1.523(3) . ?
S5 C22 1.777(4) . ?
S5 C21 1.780(4) . ?
S2 O8 1.464(3) . ?
S2 O7 1.438(3) . ?
S2 O6 1.451(3) . ?
S2 C12 1.782(4) . ?
S3 O9 1.514(3) . ?
S3 C17 1.788(4) . ?
S3 C18 1.773(5) . ?
S6 O12 1.524(3) . ?
S6 C23 1.774(4) . ?
S6 C24 1.778(4) . ?
S4 O10 1.524(3) . ?
S4 C20 1.776(5) . ?
S4 C19 1.809(5) . ?
S7 O13 1.518(3) . ?
S7 C25 1.793(5) . ?
S7 C26 1.768(6) . ?
O1 C16 1.273(4) . ?
O2 C14 1.293(4) . ?
N2 N1 1.321(4) . ?
N2 C7 1.333(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(6) . ?
C13 C12 1.376(5) . ?
C14 C15 1.445(5) . ?
C12 C11 1.400(5) . ?
C16 C15 1.426(5) . ?
C16 C7 1.460(5) . ?
C15 C10 1.449(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.346(5) . ?
C9 C10 1.446(5) . ?
C8 C7 1.458(5) . ?
C10 C11 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.401(6) . ?
C2 C3 1.386(6) . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C1 1.394(5) . ?
C6 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(6) . ?
C4 C5 1.389(6) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C15 2.1(6) . . . . ?
Gd1 O1 C16 C7 -177.0(3) . . . . ?
Gd1 O2 C14 C13 171.4(3) . . . . ?
Gd1 O2 C14 C15 -9.2(6) . . . . ?
S1 C8 C7 N2 -2.0(5) . . . . ?
S1 C8 C7 C16 179.2(3) . . . . ?
S2 C12 C11 C10 -176.4(3) . . . . ?
O1 C16 C15 C14 2.0(6) . . . . ?
O1 C16 C15 C10 -178.2(3) . . . . ?
O1 C16 C7 N2 2.3(6) . . . . ?
O1 C16 C7 C8 -179.0(3) . . . . ?
O8 S2 C12 C13 27.3(3) . . . . ?
O8 S2 C12 C11 -155.7(3) . . . . ?
O5 S1 C8 C9 9.6(3) . . . . ?
O5 S1 C8 C7 -172.4(3) . . . . ?
O4 S1 C8 C9 129.6(3) . . . . ?
O4 S1 C8 C7 -52.4(3) . . . . ?
O3 S1 C8 C9 -109.7(3) . . . . ?
O3 S1 C8 C7 68.3(3) . . . . ?
O2 C14 C15 C16 1.1(6) . . . . ?
O2 C14 C15 C10 -178.7(3) . . . . ?
O7 S2 O8 Gd1 97.9(3) . . . 2_667 ?
O7 S2 C12 C13 147.3(3) . . . . ?
O7 S2 C12 C11 -35.7(3) . . . . ?
O6 S2 O8 Gd1 -31.6(4) . . . 2_667 ?
O6 S2 C12 C13 -91.8(3) . . . . ?
O6 S2 C12 C11 85.3(3) . . . . ?
N2 N1 C1 C2 -172.7(3) . . . . ?
N2 N1 C1 C6 7.4(5) . . . . ?
N1 N2 C7 C16 -2.0(5) . . . . ?
N1 N2 C7 C8 179.3(3) . . . . ?
C13 C14 C15 C16 -179.4(3) . . . . ?
C13 C14 C15 C10 0.8(5) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?
C14 C13 C12 S2 175.1(3) . . . . ?
C14 C13 C12 C11 -1.8(6) . . . . ?
C14 C15 C10 C9 177.1(3) . . . . ?
C14 C15 C10 C11 -2.0(5) . . . . ?
C12 S2 O8 Gd1 -145.9(3) . . . 2_667 ?
C12 C13 C14 O2 -179.4(3) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C16 C15 C10 C9 -2.7(5) . . . . ?
C16 C15 C10 C11 178.2(3) . . . . ?
C15 C16 C7 N2 -176.9(3) . . . . ?
C15 C16 C7 C8 1.8(5) . . . . ?
C15 C10 C11 C12 1.4(5) . . . . ?
C9 C8 C7 N2 176.0(3) . . . . ?
C9 C8 C7 C16 -2.8(5) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C8 C9 C10 C15 1.8(5) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C7 N2 N1 C1 179.1(3) . . . . ?
C7 C16 C15 C14 -178.8(3) . . . . ?
C7 C16 C15 C10 0.9(5) . . . . ?
C10 C9 C8 S1 179.0(3) . . . . ?
C10 C9 C8 C7 1.0(5) . . . . ?
C22 S5 O11 Gd1 -104.9(2) . . . . ?
C17 S3 O9 Gd1 7.3(4) . . . . ?
C23 S6 O12 Gd1 -104.5(2) . . . . ?
C21 S5 O11 Gd1 152.1(2) . . . . ?
C18 S3 O9 Gd1 111.0(3) . . . . ?
C1 C2 C3 C4 -1.6(7) . . . . ?
C1 C6 C5 C4 -0.7(6) . . . . ?
C3 C2 C1 N1 -179.4(4) . . . . ?
C3 C2 C1 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C5 C6 C1 N1 -179.5(3) . . . . ?
C5 C6 C1 C2 0.6(5) . . . . ?
C5 C4 C3 C2 1.5(7) . . . . ?
C24 S6 O12 Gd1 152.5(2) . . . . ?
C25 S7 O13 Gd1 107.7(3) . . . . ?
C20 S4 O10 Gd1 177.5(2) . . . . ?
C19 S4 O10 Gd1 75.7(3) . . . . ?
C26 S7 O13 Gd1 -148.3(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 301.3 85.9 '2 C2H6SO'
