#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:40:10 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715172.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_7715172
loop_
_publ_author_name
'Wang, Jin-Jin'
'Li, Yu'
'Zheng, Teng-Fei'
'Peng, Yan'
'Chen, Jing-Lin'
'Liu, Sui-Jun'
'Wen, He-Rui'
_publ_section_title
;
 Reversible single-crystal-to-single-crystal transition in Gd(III)
 metal-organic frameworks induced by heat and solvents with a significant
 magnetocaloric effect.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5601
_journal_page_last               5607
_journal_paper_doi               10.1039/d3dt03867j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C66 H30 Gd4 N6 O28 S3, 6[H2O]'
_chemical_formula_sum            'C66 H42 Gd4 N6 O34 S3'
_chemical_formula_weight         2188.23
_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   mixed
_audit_creation_date             2024-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.973(3)
_cell_angle_beta                 109.460(3)
_cell_angle_gamma                90.221(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0108(10)
_cell_length_b                   11.1168(10)
_cell_length_c                   15.8231(14)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      54.975
_cell_measurement_theta_min      5.706
_cell_volume                     1755.6(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19408
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.857
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0616
_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)+(0.0801P)²+0.6009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3921
_reflns_number_total             6112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03867j2.cif
_cod_data_source_block           JXUST-40a
_cod_depositor_comments
'Adding full bibliography for 7715168--7715173.cif.'
_cod_database_code               7715172
_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. Restrained distances
 Gd1-O1W
 2.26 with sigma of 0.01
 H1WA-H1WB
 1.5 with sigma of 0.01
 H1WB-O9
 2.145 with sigma of 0.01
 Gd2-O2W
 2.25 with sigma of 0.01
 H2WA-O8_$1
 2.1 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S1(0.5) N3(0.5) N4(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C4(H4), C11(H11), C12(H12), C20(H20), C16(H16), C18(H18),
 C26(H26), C28(H28), C30(H30)
4.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C3,C4), C20(C15,C16,C17,C18,C19)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 54 electrons were 
found in a volume of 283Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
_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 0.33015(5) 0.36314(6) 0.83267(4) 0.0296(2) Uani 1 1 d D . . . .
Gd2 Gd 0.50806(5) 0.35098(6) 1.55361(4) 0.0291(2) Uani 1 1 d D . . . .
S1 S 0.0147(8) 0.0375(8) 0.7849(5) 0.064(3) Uani 0.5 1 d . . P . .
S2 S -0.3588(3) 0.0909(4) 0.0993(2) 0.0465(9) Uani 1 1 d . . . . .
O1 O 0.4452(8) 0.3253(9) 0.9745(5) 0.039(2) Uani 1 1 d . . . . .
O1W O 0.3193(10) 0.1513(7) 0.7767(9) 0.086(4) Uani 1 1 d D . . . .
H1WA H 0.324773 0.121670 0.829148 0.129 Uiso 1 1 d DR U . . .
H1WB H 0.234393 0.178880 0.757638 0.129 Uiso 1 1 d DR U . . .
O2 O 0.5862(8) 0.4354(8) 1.1096(6) 0.040(2) Uani 1 1 d . . . . .
O2W O 0.4628(11) 0.1469(8) 1.5515(8) 0.092(4) Uani 1 1 d D . . . .
H2WA H 0.519505 0.143772 1.516763 0.138 Uiso 1 1 d DR U . . .
H2WB H 0.406925 0.139072 1.488403 0.138 Uiso 1 1 d R U . . .
O3 O 0.4927(8) 0.4325(8) 1.4075(5) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.3777(9) 0.2623(10) 1.3923(6) 0.052(3) Uani 1 1 d . . . . .
O5 O 0.2429(8) 0.3960(10) 0.6904(5) 0.051(3) Uani 1 1 d . . . . .
O6 O 0.3173(8) 0.3697(10) 0.5744(6) 0.054(3) Uani 1 1 d . . . . .
O7 O -0.2669(8) 0.4279(10) 0.5866(6) 0.055(3) Uani 1 1 d . . . . .
O8 O -0.3410(9) 0.2418(9) 0.4887(8) 0.065(3) Uani 1 1 d . . . . .
O9 O 0.0929(8) 0.3046(10) 0.7815(6) 0.069(3) Uani 1 1 d D . . . .
O10 O 0.1950(8) 0.4064(10) 0.9243(6) 0.053(3) Uani 1 1 d . . . . .
O11 O 0.5192(8) 0.3359(10) 0.8045(6) 0.053(3) Uani 1 1 d . . . . .
O12 O 0.6055(8) 0.3523(10) 0.7027(6) 0.056(3) Uani 1 1 d . . . . .
N1 N -0.2643(9) 0.1515(10) 0.2042(7) 0.036(3) Uani 1 1 d . . . . .
N2 N -0.2938(9) 0.1566(9) 0.0444(6) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.1135(19) 0.0841(19) 0.8890(14) 0.036(5) Uani 0.5 1 d . U P . .
N4 N -0.0880(19) -0.041(2) 0.8055(15) 0.042(5) Uani 0.5 1 d . U P . .
C1 C 0.2267(11) 0.3725(13) 0.6049(8) 0.034(3) Uani 1 1 d . . . . .
C2 C -0.2533(11) 0.3352(14) 0.5278(8) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.0924(5) 0.3520(8) 0.5361(4) 0.034(3) Uani 1 1 d G . . . .
C6 C 0.0737(5) 0.3297(8) 0.4418(4) 0.036(3) Uani 1 1 d G . . . .
H6 H 0.144567 0.329351 0.422294 0.043 Uiso 1 1 calc R U . . .
C7 C -0.0511(6) 0.3078(8) 0.3767(3) 0.028(3) Uani 1 1 d G . . . .
C8 C -0.1571(5) 0.3083(8) 0.4058(4) 0.040(3) Uani 1 1 d G U . . .
H8 H -0.240522 0.293713 0.362271 0.048 Uiso 1 1 calc R U . . .
C3 C -0.1383(6) 0.3307(9) 0.5001(5) 0.040(3) Uani 1 1 d G . . . .
C4 C -0.0136(7) 0.3525(8) 0.5652(3) 0.034(3) Uani 1 1 d G . . . .
H4 H -0.001043 0.367443 0.628284 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1736(10) 0.2284(11) 0.2013(8) 0.026(3) Uani 1 1 d . . . . .
C10 C -0.0671(10) 0.3005(12) 0.2779(7) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.0159(10) 0.3654(11) 0.2567(7) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.088563 0.410030 0.305060 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0003(10) 0.3701(12) 0.1664(8) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.061757 0.417956 0.157851 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1029(10) 0.3079(11) 0.0898(7) 0.023(3) Uani 1 1 d . . . . .
C14 C -0.1913(10) 0.2333(11) 0.1091(7) 0.024(3) Uani 1 1 d . . . . .
C20 C -0.2430(5) 0.3216(7) -0.0667(4) 0.021(2) Uani 1 1 d G U . . .
H20 H -0.315484 0.315384 -0.049788 0.026 Uiso 1 1 calc R U . . .
C15 C -0.1201(6) 0.3218(8) -0.0031(4) 0.031(3) Uani 1 1 d G . . . .
C16 C -0.0118(5) 0.3311(8) -0.0284(4) 0.029(3) Uani 1 1 d G . . . .
H16 H 0.070416 0.331259 0.014137 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0262(5) 0.3402(8) -0.1171(5) 0.028(3) Uani 1 1 d G . . . .
C18 C -0.1490(6) 0.3400(8) -0.1806(4) 0.030(3) Uani 1 1 d G . . . .
H18 H -0.158640 0.346140 -0.239991 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2574(5) 0.3307(7) -0.1554(4) 0.025(3) Uani 1 1 d G . . . .
C21 C 0.6140(11) 0.3413(12) 0.7793(7) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.0929(11) 0.3506(13) 0.8611(8) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.4871(11) 0.3586(12) 1.0619(8) 0.032(3) Uani 1 1 d . . . . .
C24 C 0.4193(11) 0.3340(14) 1.3566(8) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.3846(11) 0.2980(12) 1.2526(7) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.4526(10) 0.3469(11) 1.2087(7) 0.026(3) Uani 1 1 d . . . . .
H26 H 0.522244 0.407337 1.243271 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4174(10) 0.3062(10) 1.1131(7) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.3125(10) 0.2177(11) 1.0629(8) 0.026(3) Uani 1 1 d . . . . .
H28 H 0.290718 0.189035 0.998569 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2384(10) 0.1702(11) 1.1047(8) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.2783(11) 0.2122(12) 1.2009(8) 0.032(3) Uani 1 1 d . . . . .
H30 H 0.231922 0.181480 1.231725 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0662(12) 0.0483(12) 0.9551(9) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.1210(12) 0.0811(12) 1.0531(8) 0.033(3) Uani 1 1 d . . . . .
C33 C -0.0532(12) -0.0282(11) 0.9046(9) 0.041(3) Uani 1 1 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
_geom_angle_publ_flag
O1 Gd1 H1WB 99.0 . . ?
O1 Gd1 O9 113.0(3) . . ?
O1 Gd1 O10 73.8(3) . . ?
O1W Gd1 O1 83.6(4) . . ?
O1W Gd1 H1WB 24.8 . . ?
O1W Gd1 O9 78.9(3) . . ?
O1W Gd1 O10 107.7(4) . . ?
O2 Gd1 O1 90.1(3) 2_667 . ?
O2 Gd1 O1W 159.6(3) 2_667 . ?
O2 Gd1 H1WB 170.9 2_667 . ?
O2 Gd1 O5 89.1(3) 2_667 . ?
O2 Gd1 O9 121.3(3) 2_667 . ?
O2 Gd1 O10 88.9(3) 2_667 . ?
O2 Gd1 O11 82.7(4) 2_667 . ?
O5 Gd1 O1 172.3(3) . . ?
O5 Gd1 O1W 94.7(4) . . ?
O5 Gd1 H1WB 81.9 . . ?
O5 Gd1 O9 73.7(3) . . ?
O5 Gd1 O10 113.8(3) . . ?
O5 Gd1 O11 88.1(3) . . ?
O9 Gd1 H1WB 54.9 . . ?
O10 Gd1 H1WB 93.5 . . ?
O10 Gd1 O9 52.4(3) . . ?
O11 Gd1 O1 84.3(3) . . ?
O11 Gd1 O1W 77.4(4) . . ?
O11 Gd1 H1WB 98.1 . . ?
O11 Gd1 O9 148.7(3) . . ?
O11 Gd1 O10 156.5(3) . . ?
O2W Gd2 H2WA 24.2 . . ?
O2W Gd2 H2WB 23.4 . . ?
O2W Gd2 O3 158.2(3) . 2_668 ?
O2W Gd2 O3 126.3(4) . . ?
O2W Gd2 O4 78.8(4) . . ?
O2W Gd2 O7 118.9(4) . 1_656 ?
O2W Gd2 O8 77.5(3) . 1_656 ?
H2WA Gd2 H2WB 28.7 . . ?
O3 Gd2 H2WA 177.0 2_668 . ?
O3 Gd2 H2WA 109.1 . . ?
O3 Gd2 H2WB 104.9 . . ?
O3 Gd2 H2WB 154.1 2_668 . ?
O3 Gd2 O3 70.3(3) 2_668 . ?
O3 Gd2 O4 109.7(3) 2_668 . ?
O3 Gd2 O7 76.1(3) 2_668 1_656 ?
O3 Gd2 O8 123.5(3) 2_668 1_656 ?
O4 Gd2 H2WA 71.3 . . ?
O4 Gd2 H2WB 55.6 . . ?
O4 Gd2 O3 51.0(3) . . ?
O4 Gd2 O7 116.8(3) . 1_656 ?
O4 Gd2 O8 77.1(4) . 1_656 ?
O6 Gd2 O2W 81.4(4) 1_556 . ?
O6 Gd2 H2WA 103.3 1_556 . ?
O6 Gd2 H2WB 77.7 1_556 . ?
O6 Gd2 O3 107.3(3) 1_556 . ?
O6 Gd2 O3 79.6(4) 1_556 2_668 ?
O6 Gd2 O4 84.1(3) 1_556 . ?
O6 Gd2 O7 152.2(4) 1_556 1_656 ?
O6 Gd2 O8 154.0(4) 1_556 1_656 ?
O6 Gd2 O12 90.8(3) 1_556 1_556 ?
O7 Gd2 H2WA 100.9 1_656 . ?
O7 Gd2 H2WB 128.6 1_656 . ?
O7 Gd2 O3 77.0(3) 1_656 . ?
O8 Gd2 H2WA 53.7 1_656 . ?
O8 Gd2 H2WB 76.9 1_656 . ?
O8 Gd2 O3 74.3(3) 1_656 . ?
O8 Gd2 O7 53.7(3) 1_656 1_656 ?
O12 Gd2 O2W 77.1(4) 1_556 . ?
O12 Gd2 H2WA 87.1 1_556 . ?
O12 Gd2 H2WB 100.3 1_556 . ?
O12 Gd2 O3 92.4(3) 1_556 2_668 ?
O12 Gd2 O3 151.5(3) 1_556 . ?
O12 Gd2 O4 155.9(4) 1_556 . ?
O12 Gd2 O7 77.0(3) 1_556 1_656 ?
O12 Gd2 O8 99.0(4) 1_556 1_656 ?
N3 S1 N4 97.0(11) . . ?
N2 S2 N1 100.5(5) . . ?
C23 O1 Gd1 150.5(9) . . ?
Gd1 O1W H1WA 103.7 . . ?
Gd1 O1W H1WB 69.9 . . ?
H1WA O1W H1WB 104.9 . . ?
C23 O2 Gd1 147.2(9) . 2_667 ?
Gd2 O2W H2WA 73.8 . . ?
Gd2 O2W H2WB 84.2 . . ?
H2WA O2W H2WB 74.8 . . ?
Gd2 O3 Gd2 109.7(3) 2_668 . ?
C24 O3 Gd2 87.9(7) . . ?
C24 O3 Gd2 140.7(8) . 2_668 ?
C24 O4 Gd2 99.7(8) . . ?
C1 O5 Gd1 152.7(9) . . ?
C1 O6 Gd2 165.0(8) . 1_554 ?
C2 O7 Gd2 91.9(8) . 1_454 ?
C2 O8 Gd2 93.1(8) . 1_454 ?
C22 O9 Gd1 91.3(7) . . ?
C22 O10 Gd1 96.3(8) . . ?
C21 O11 Gd1 165.9(8) . . ?
C21 O12 Gd2 157.2(8) . 1_554 ?
C9 N1 S2 107.4(8) . . ?
C14 N2 S2 106.7(8) . . ?
C31 N3 S1 112.7(14) . . ?
C33 N4 S1 111.4(14) . . ?
O5 C1 C5 119.0(9) . . ?
O6 C1 O5 123.4(11) . . ?
O6 C1 C5 117.5(10) . . ?
O7 C2 Gd2 61.6(6) . 1_454 ?
O7 C2 O8 120.5(12) . . ?
O7 C2 C3 121.0(12) . . ?
O8 C2 Gd2 59.5(7) . 1_454 ?
O8 C2 C3 118.4(12) . . ?
C3 C2 Gd2 171.0(7) . 1_454 ?
C6 C5 C1 119.4(6) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 C1 120.6(6) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 118.0(6) . . ?
C8 C7 C10 121.5(6) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C3 C8 H8 120.0 . . ?
C8 C3 C2 118.0(6) . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 C8 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C9 C10 127.3(10) . . ?
N1 C9 C14 112.5(10) . . ?
C14 C9 C10 120.3(10) . . ?
C9 C10 C7 122.2(9) . . ?
C11 C10 C7 121.5(9) . . ?
C11 C10 C9 116.2(10) . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.9(11) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.3(11) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 114.5(10) . . ?
C12 C13 C15 121.4(9) . . ?
C14 C13 C15 124.1(9) . . ?
N2 C14 C9 112.9(10) . . ?
N2 C14 C13 125.3(10) . . ?
C9 C14 C13 121.7(10) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C15 C13 120.9(6) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C13 119.0(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C22 117.1(6) . 1_554 ?
C18 C17 C16 120.0 . . ?
C18 C17 C22 122.9(6) . 1_554 ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C21 120.5(6) . 1_454 ?
C18 C19 C20 120.0 . . ?
C18 C19 C21 119.3(6) . 1_454 ?
O11 C21 C19 117.9(19) . 1_656 ?
O12 C21 O11 123.4(10) . . ?
O12 C21 C19 118.7(19) . 1_656 ?
O9 C22 O10 119.8(11) . . ?
O9 C22 C17 121(2) . 1_556 ?
O10 C22 C17 120(2) . 1_556 ?
O1 C23 O2 123.0(11) . . ?
O1 C23 C27 119.2(10) . . ?
O2 C23 C27 117.9(10) . . ?
O3 C24 C25 120.9(11) . . ?
O4 C24 O3 120.6(11) . . ?
O4 C24 C25 118.5(12) . . ?
C26 C25 C24 123.1(10) . . ?
C26 C25 C30 120.0(10) . . ?
C30 C25 C24 116.9(10) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(11) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C23 121.7(10) . . ?
C26 C27 C28 119.2(10) . . ?
C28 C27 C23 119.1(10) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.6(10) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C32 124.3(11) . . ?
C30 C29 C28 116.3(10) . . ?
C30 C29 C32 119.5(11) . . ?
C25 C30 C29 122.1(11) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 N3 129.0(13) . . ?
C32 C31 C33 122.7(12) . . ?
C33 C31 N3 108.3(14) . . ?
C31 C32 C29 121.8(11) . . ?
C33 C32 C29 123.7(11) 2_557 . ?
C33 C32 C31 114.5(11) 2_557 . ?
C31 C33 N4 110.2(13) . . ?
C32 C33 N4 127.0(13) 2_557 . ?
C32 C33 C31 122.8(12) 2_557 . ?
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 2.327(8) . ?
Gd1 O1W 2.279(7) . ?
Gd1 H1WB 2.1471 . ?
Gd1 O2 2.250(9) 2_667 ?
Gd1 O5 2.261(8) . ?
Gd1 O9 2.492(9) . ?
Gd1 O10 2.372(8) . ?
Gd1 O11 2.275(8) . ?
Gd2 O2W 2.310(8) . ?
Gd2 H2WA 2.2403 . ?
Gd2 H2WB 2.4109 . ?
Gd2 O3 2.650(8) . ?
Gd2 O3 2.326(9) 2_668 ?
Gd2 O4 2.407(8) . ?
Gd2 O6 2.234(8) 1_556 ?
Gd2 O7 2.456(8) 1_656 ?
Gd2 O8 2.407(9) 1_656 ?
Gd2 O12 2.239(8) 1_556 ?
S1 N3 1.59(2) . ?
S1 N4 1.59(2) . ?
S2 N1 1.599(10) . ?
S2 N2 1.593(10) . ?
O1 C23 1.254(13) . ?
O1W H1WA 0.9533 . ?
O1W H1WB 0.9597 . ?
O2 C23 1.265(13) . ?
O2W H2WA 0.9550 . ?
O2W H2WB 0.9636 . ?
O3 C24 1.266(15) . ?
O4 C24 1.252(14) . ?
O5 C1 1.260(13) . ?
O6 C1 1.242(13) . ?
O7 C2 1.244(15) . ?
O8 C2 1.287(15) . ?
O9 C22 1.231(14) . ?
O10 C22 1.255(14) . ?
O11 C21 1.242(13) . ?
O12 C21 1.221(12) . ?
N1 C9 1.332(14) . ?
N2 C14 1.349(14) . ?
N3 C31 1.45(2) . ?
N4 C33 1.45(2) . ?
C1 C5 1.490(12) . ?
C2 C3 1.468(13) . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C10 1.493(11) . ?
C8 H8 0.9300 . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C9 C10 1.425(15) . ?
C9 C14 1.421(14) . ?
C10 C11 1.339(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(15) . ?
C13 C14 1.432(15) . ?
C13 C15 1.468(11) . ?
C20 H20 0.9300 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.474(13) 1_554 ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C21 1.476(11) 1_454 ?
C23 C27 1.496(15) . ?
C24 C25 1.500(15) . ?
C25 C26 1.372(14) . ?
C25 C30 1.378(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(14) . ?
C27 C28 1.382(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(15) . ?
C29 C30 1.384(15) . ?
C29 C32 1.479(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(17) . ?
C31 C33 1.426(17) . ?
C32 C33 1.373(17) 2_557 ?
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 C23 O2 -79.2(19) . . . . ?
Gd1 O1 C23 C27 100.6(17) . . . . ?
Gd1 O2 C23 O1 79.6(19) 2_667 . . . ?
Gd1 O2 C23 C27 -100.1(15) 2_667 . . . ?
Gd1 O5 C1 O6 -54(3) . . . . ?
Gd1 O5 C1 C5 129.0(14) . . . . ?
Gd1 O9 C22 O10 3.9(14) . . . . ?
Gd1 O9 C22 C17 -176(3) . . . 1_556 ?
Gd1 O10 C22 O9 -4.2(14) . . . . ?
Gd1 O10 C22 C17 176(3) . . . 1_556 ?
Gd1 O11 C21 O12 -41(5) . . . . ?
Gd1 O11 C21 C19 141(5) . . . 1_656 ?
Gd2 O3 C24 O4 -110.1(14) 2_668 . . . ?
Gd2 O3 C24 O4 9.1(12) . . . . ?
Gd2 O3 C24 C25 72.4(16) 2_668 . . . ?
Gd2 O3 C24 C25 -168.4(11) . . . . ?
Gd2 O4 C24 O3 -10.1(14) . . . . ?
Gd2 O4 C24 C25 167.4(9) . . . . ?
Gd2 O6 C1 O5 28(5) 1_554 . . . ?
Gd2 O6 C1 C5 -155(3) 1_554 . . . ?
Gd2 O7 C2 O8 -8.7(13) 1_454 . . . ?
Gd2 O7 C2 C3 170.1(9) 1_454 . . . ?
Gd2 O8 C2 O7 8.9(13) 1_454 . . . ?
Gd2 O8 C2 C3 -169.9(8) 1_454 . . . ?
Gd2 O12 C21 O11 -14(4) 1_554 . . . ?
Gd2 O12 C21 C19 164(4) 1_554 . . 1_656 ?
S1 N3 C31 C32 -174.2(13) . . . . ?
S1 N3 C31 C33 4.6(19) . . . . ?
S1 N4 C33 C31 -2(2) . . . . ?
S1 N4 C33 C32 178.8(13) . . . 2_557 ?
S2 N1 C9 C10 -178.3(10) . . . . ?
S2 N1 C9 C14 1.1(13) . . . . ?
S2 N2 C14 C9 1.3(12) . . . . ?
S2 N2 C14 C13 178.0(9) . . . . ?
O1 C23 C27 C26 -174.6(11) . . . . ?
O1 C23 C27 C28 3.2(17) . . . . ?
O2 C23 C27 C26 5.1(17) . . . . ?
O2 C23 C27 C28 -177.0(11) . . . . ?
O3 C24 C25 C26 17.4(19) . . . . ?
O3 C24 C25 C30 -162.2(12) . . . . ?
O4 C24 C25 C26 -160.2(12) . . . . ?
O4 C24 C25 C30 20.3(18) . . . . ?
O5 C1 C5 C6 178.1(10) . . . . ?
O5 C1 C5 C4 -3.2(15) . . . . ?
O6 C1 C5 C6 0.6(15) . . . . ?
O6 C1 C5 C4 179.3(10) . . . . ?
O7 C2 C3 C8 -124.8(10) . . . . ?
O7 C2 C3 C4 52.8(14) . . . . ?
O8 C2 C3 C8 54.0(14) . . . . ?
O8 C2 C3 C4 -128.4(10) . . . . ?
N1 S2 N2 C14 -0.6(9) . . . . ?
N1 C9 C10 C7 -6.4(19) . . . . ?
N1 C9 C10 C11 176.1(11) . . . . ?
N1 C9 C14 N2 -1.7(15) . . . . ?
N1 C9 C14 C13 -178.4(10) . . . . ?
N2 S2 N1 C9 -0.3(9) . . . . ?
N3 S1 N4 C33 4.2(17) . . . . ?
N3 C31 C32 C29 5(2) . . . . ?
N3 C31 C32 C33 -178.2(15) . . . 2_557 ?
N3 C31 C33 N4 -1.6(19) . . . . ?
N3 C31 C33 C32 177.7(14) . . . 2_557 ?
N4 S1 N3 C31 -5.2(18) . . . . ?
C1 C5 C6 C7 178.7(9) . . . . ?
C1 C5 C4 C3 -178.6(9) . . . . ?
C2 C3 C4 C5 -177.5(10) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 172.4(9) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C10 C9 152.0(9) . . . . ?
C6 C7 C10 C11 -30.6(14) . . . . ?
C7 C8 C3 C2 177.6(10) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C7 C10 C11 C12 -174.5(11) . . . . ?
C8 C7 C10 C9 -35.7(14) . . . . ?
C8 C7 C10 C11 141.7(9) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C9 C10 C11 C12 3.1(18) . . . . ?
C10 C7 C8 C3 -172.1(9) . . . . ?
C10 C9 C14 N2 177.9(10) . . . . ?
C10 C9 C14 C13 1.1(17) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 -2.0(18) . . . . ?
C11 C12 C13 C15 176.1(10) . . . . ?
C12 C13 C14 N2 -174.8(11) . . . . ?
C12 C13 C14 C9 1.5(16) . . . . ?
C12 C13 C15 C20 -144.2(9) . . . . ?
C12 C13 C15 C16 37.9(13) . . . . ?
C13 C15 C16 C17 177.9(9) . . . . ?
C14 C9 C10 C7 174.2(10) . . . . ?
C14 C9 C10 C11 -3.3(17) . . . . ?
C14 C13 C15 C20 33.7(13) . . . . ?
C14 C13 C15 C16 -144.2(9) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C13 C14 N2 7.1(18) . . . . ?
C15 C13 C14 C9 -176.5(10) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C19 C21 -174.8(8) . . . 1_454 ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C22 179.6(9) . . . 1_554 ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C21 174.9(8) . . . 1_454 ?
C19 C20 C15 C13 -177.8(9) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C22 C17 C18 C19 -179.6(10) 1_554 . . . ?
C23 C27 C28 C29 -176.1(11) . . . . ?
C24 C25 C26 C27 177.9(11) . . . . ?
C24 C25 C30 C29 -178.8(11) . . . . ?
C25 C26 C27 C23 178.8(11) . . . . ?
C25 C26 C27 C28 1.0(17) . . . . ?
C26 C25 C30 C29 2(2) . . . . ?
C26 C27 C28 C29 1.7(18) . . . . ?
C27 C28 C29 C30 -2.7(17) . . . . ?
C27 C28 C29 C32 176.3(11) . . . . ?
C28 C29 C30 C25 1.0(18) . . . . ?
C28 C29 C32 C31 -8(2) . . . . ?
C28 C29 C32 C33 175.5(12) . . . 2_557 ?
C30 C25 C26 C27 -2.6(18) . . . . ?
C30 C29 C32 C31 171.4(12) . . . . ?
C30 C29 C32 C33 -5.6(19) . . . 2_557 ?
C32 C29 C30 C25 -178.0(12) . . . . ?
C32 C31 C33 N4 177.3(15) . . . . ?
C32 C31 C33 C32 -3(2) . . . 2_557 ?
C33 C31 C32 C29 -174.1(11) . . . . ?
C33 C31 C32 C33 3(2) . . . 2_557 ?
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 -0.932 0.000 0.500 282.8 54.5 '6 H2O'
