# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd-dimer
_database_code_depnum_ccdc_archive 'CCDC 2402796'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[GdCl3HOPri3]'
_chemical_formula_moiety         'C18 H48 Cl6 Gd2 O6'
_chemical_formula_sum            'C18 H48 Cl6 Gd2 O6'
_chemical_formula_weight         887.76


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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9739(11)
_cell_length_b                   15.0639(14)
_cell_length_c                   18.2762(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.004(4)
_cell_angle_gamma                90
_cell_volume                     3288.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      28.36
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    4.513
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_T_max  0.7457
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            173673
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7548
_reflns_number_gt                7217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+2.8354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7548
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0135
_refine_ls_wR_factor_ref         0.0304
_refine_ls_wR_factor_gt          0.0301
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
C2 C 0.86319(14) 0.68063(12) 0.06322(9) 0.0168(3) Uani 1 1 d . . . . .
H2 H 0.783586 0.693373 0.046288 0.020 Uiso 1 1 calc R U . . .
C3 C 0.88950(18) 0.58701(13) 0.04117(11) 0.0258(4) Uani 1 1 d . . . . .
H3A H 0.965867 0.571832 0.059744 0.039 Uiso 1 1 calc R U . . .
H3B H 0.883262 0.582248 -0.012438 0.039 Uiso 1 1 calc R U . . .
H3C H 0.836479 0.546041 0.061854 0.039 Uiso 1 1 calc R U . . .
C4 C 0.93656(16) 0.74880(13) 0.02889(10) 0.0220(4) Uani 1 1 d . . . . .
H4A H 0.915670 0.808414 0.044493 0.033 Uiso 1 1 calc R U . . .
H4B H 0.926280 0.744564 -0.024662 0.033 Uiso 1 1 calc R U . . .
H4C H 1.015187 0.737486 0.044651 0.033 Uiso 1 1 calc R U . . .
C8 C 0.70567(18) 0.57380(13) 0.43000(11) 0.0268(4) Uani 1 1 d . . . . .
H8A H 0.643124 0.532459 0.420561 0.040 Uiso 1 1 calc R U . . .
H8B H 0.728941 0.573752 0.482481 0.040 Uiso 1 1 calc R U . . .
H8C H 0.768612 0.555266 0.402058 0.040 Uiso 1 1 calc R U . . .
C6 C 0.66928(14) 0.66594(12) 0.40676(9) 0.0162(3) Uani 1 1 d . . . . .
H6 H 0.733164 0.707408 0.418756 0.019 Uiso 1 1 calc R U . . .
C7 C 0.57078(18) 0.69697(15) 0.44698(11) 0.0288(4) Uani 1 1 d . . . . .
H7A H 0.549102 0.756781 0.430355 0.043 Uiso 1 1 calc R U . . .
H7B H 0.591456 0.698066 0.499814 0.043 Uiso 1 1 calc R U . . .
H7C H 0.507736 0.656260 0.436941 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5969(2) 0.95036(16) 0.44812(13) 0.0382(5) Uani 1 1 d . . . . .
H15A H 0.517175 0.965048 0.440731 0.057 Uiso 1 1 calc R U . . .
H15B H 0.615691 0.937640 0.500114 0.057 Uiso 1 1 calc R U . . .
H15C H 0.613038 0.898083 0.418744 0.057 Uiso 1 1 calc R U . . .
C14 C 0.66502(18) 1.02691(14) 0.42497(10) 0.0250(4) Uani 1 1 d . . . . .
H14 H 0.745272 1.008558 0.432418 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6534(2) 1.11062(15) 0.46709(13) 0.0361(5) Uani 1 1 d . . . . .
H16A H 0.704095 1.155656 0.449396 0.054 Uiso 1 1 calc R U . . .
H16B H 0.672466 1.099397 0.519293 0.054 Uiso 1 1 calc R U . . .
H16C H 0.576050 1.131918 0.460310 0.054 Uiso 1 1 calc R U . . .
C22 C 0.79890(14) 1.10170(12) 0.07859(9) 0.0153(3) Uani 1 1 d . . . . .
H22 H 0.732599 1.062007 0.068781 0.018 Uiso 1 1 calc R U . . .
C24 C 0.89598(16) 1.06324(13) 0.04046(10) 0.0214(4) Uani 1 1 d . . . . .
H24A H 0.962828 1.099677 0.051535 0.032 Uiso 1 1 calc R U . . .
H24B H 0.877603 1.062649 -0.012642 0.032 Uiso 1 1 calc R U . . .
H24C H 0.910422 1.002465 0.057755 0.032 Uiso 1 1 calc R U . . .
C23 C 0.76702(18) 1.19417(13) 0.05255(11) 0.0262(4) Uani 1 1 d . . . . .
H23A H 0.706748 1.216862 0.080995 0.039 Uiso 1 1 calc R U . . .
H23B H 0.741388 1.192237 0.000465 0.039 Uiso 1 1 calc R U . . .
H23C H 0.832278 1.233338 0.059314 0.039 Uiso 1 1 calc R U . . .
C20 C 1.10346(18) 0.88796(16) 0.32480(12) 0.0328(5) Uani 1 1 d . . . . .
H20A H 1.159307 0.935291 0.331961 0.049 Uiso 1 1 calc R U . . .
H20B H 1.141470 0.830450 0.323139 0.049 Uiso 1 1 calc R U . . .
H20C H 1.054434 0.888369 0.365553 0.049 Uiso 1 1 calc R U . . .
C18 C 1.03459(14) 0.90296(11) 0.25374(11) 0.0180(4) Uani 1 1 d . . . . .
H18 H 0.981213 0.852138 0.246570 0.022 Uiso 1 1 calc R U . . .
C10 C 0.45143(14) 0.78577(13) 0.21388(11) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.446984 0.719847 0.219442 0.027 Uiso 1 1 calc R U . . .
C11 C 0.39077(17) 0.81100(16) 0.14234(12) 0.0307(5) Uani 1 1 d . . . . .
H11A H 0.388087 0.875827 0.138057 0.046 Uiso 1 1 calc R U . . .
H11B H 0.314350 0.787402 0.140425 0.046 Uiso 1 1 calc R U . . .
H11C H 0.430225 0.786266 0.101780 0.046 Uiso 1 1 calc R U . . .
C19 C 1.10276(17) 0.90700(13) 0.18797(12) 0.0266(4) Uani 1 1 d . . . . .
H19A H 1.054060 0.922239 0.144459 0.040 Uiso 1 1 calc R U . . .
H19B H 1.137627 0.849103 0.180695 0.040 Uiso 1 1 calc R U . . .
H19C H 1.161117 0.952297 0.195812 0.040 Uiso 1 1 calc R U . . .
C12 C 0.40180(19) 0.8281(2) 0.27865(13) 0.0428(6) Uani 1 1 d . . . . .
H12A H 0.448513 0.814313 0.323387 0.064 Uiso 1 1 calc R U . . .
H12B H 0.326074 0.804956 0.283082 0.064 Uiso 1 1 calc R U . . .
H12C H 0.398465 0.892560 0.271721 0.064 Uiso 1 1 calc R U . . .
O1 O 0.87381(10) 0.68787(8) 0.14305(7) 0.0142(2) Uani 1 1 d . . . . .
O21 O 0.82643(10) 1.10418(8) 0.15756(7) 0.0155(2) Uani 1 1 d D . . . .
O17 O 0.96861(11) 0.98397(8) 0.25891(8) 0.0183(3) Uani 1 1 d . . . . .
O5 O 0.64242(10) 0.66855(8) 0.32732(6) 0.0147(2) Uani 1 1 d . . . . .
O9 O 0.56876(10) 0.81047(9) 0.21223(8) 0.0210(3) Uani 1 1 d . . . . .
O13 O 0.64242(11) 1.04160(9) 0.34679(7) 0.0172(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77725(3) 0.88220(3) 0.14938(2) 0.01401(8) Uani 1 1 d . . . . .
Cl1 Cl 0.62411(4) 0.60437(3) 0.15968(2) 0.02032(9) Uani 1 1 d . . . . .
Cl6 Cl 0.86240(3) 1.15445(3) 0.32523(2) 0.01730(8) Uani 1 1 d . . . . .
Cl5 Cl 0.56873(3) 1.03253(3) 0.18574(2) 0.01790(8) Uani 1 1 d . . . . .
Cl2 Cl 0.91554(3) 0.65711(3) 0.30744(2) 0.01508(8) Uani 1 1 d . . . . .
Cl3 Cl 0.78522(4) 0.86131(3) 0.33413(2) 0.01574(8) Uani 1 1 d . . . . .
Gd1 Gd 0.74167(2) 0.72989(2) 0.22904(2) 0.00885(2) Uani 1 1 d . . . . .
Gd2 Gd 0.77155(2) 1.01512(2) 0.25572(2) 0.00935(2) Uani 1 1 d . . . . .
H21O H 0.8875(16) 1.1284(15) 0.1667(14) 0.034(7) Uiso 1 1 d D . . . .
H1O H 0.935(2) 0.6782(17) 0.1565(14) 0.035(7) Uiso 1 1 d . . . . .
H13O H 0.580(2) 1.0530(18) 0.3397(14) 0.037(7) Uiso 1 1 d . . . . .
H5O H 0.595(2) 0.6342(16) 0.3182(13) 0.028(7) Uiso 1 1 d . . . . .
H17O H 1.007(2) 1.0236(18) 0.2539(15) 0.037(7) Uiso 1 1 d . . . . .
H9O H 0.569(2) 0.8617(19) 0.1978(15) 0.043(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C2 O1 1.460(2) . ?
C2 C3 1.506(3) . ?
C2 C4 1.515(2) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 C6 1.507(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 O5 1.465(2) . ?
C6 C7 1.507(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 C14 1.491(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 O13 1.452(2) . ?
C14 C16 1.489(3) . ?
C14 H14 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 O21 1.458(2) . ?
C22 C24 1.512(2) . ?
C22 C23 1.512(3) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 C18 1.506(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 O17 1.4603(19) . ?
C18 C19 1.501(3) . ?
C18 H18 1.0000 . ?
C10 O9 1.456(2) . ?
C10 C11 1.500(3) . ?
C10 C12 1.503(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1 Gd1 2.3918(12) . ?
O1 H1O 0.77(3) . ?
O21 Gd2 2.3695(12) . ?
O21 H21O 0.824(16) . ?
O17 Gd2 2.4025(13) . ?
O17 H17O 0.76(3) . ?
O5 Gd1 2.4064(12) . ?
O5 H5O 0.78(3) . ?
O9 Gd1 2.4011(13) . ?
O9 H9O 0.82(3) . ?
O13 Gd2 2.3832(13) . ?
O13 H13O 0.77(3) . ?
Cl4 Gd1 2.7662(4) . ?
Cl4 Gd2 2.7945(4) . ?
Cl1 Gd1 2.6295(4) . ?
Cl6 Gd2 2.6476(4) . ?
Cl5 Gd2 2.6774(5) . ?
Cl2 Gd1 2.6782(4) . ?
Cl3 Gd2 2.7234(4) . ?
Cl3 Gd1 2.7822(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 C2 C3 109.40(14) . . ?
O1 C2 C4 110.52(14) . . ?
C3 C2 C4 112.68(16) . . ?
O1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C4 C2 H2 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C6 C8 110.06(15) . . ?
O5 C6 C7 110.47(15) . . ?
C8 C6 C7 111.66(16) . . ?
O5 C6 H6 108.2 . . ?
C8 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C14 C16 111.21(17) . . ?
O13 C14 C15 109.21(17) . . ?
C16 C14 C15 115.83(19) . . ?
O13 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O21 C22 C24 109.76(14) . . ?
O21 C22 C23 108.81(14) . . ?
C24 C22 C23 113.15(15) . . ?
O21 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O17 C18 C19 110.18(15) . . ?
O17 C18 C20 109.61(16) . . ?
C19 C18 C20 113.64(16) . . ?
O17 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
O9 C10 C11 109.06(16) . . ?
O9 C10 C12 110.07(17) . . ?
C11 C10 C12 112.65(17) . . ?
O9 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 O1 Gd1 131.38(10) . . ?
C2 O1 H1O 108.6(19) . . ?
Gd1 O1 H1O 120.0(19) . . ?
C22 O21 Gd2 132.79(10) . . ?
C22 O21 H21O 110.3(18) . . ?
Gd2 O21 H21O 112.8(18) . . ?
C18 O17 Gd2 134.15(10) . . ?
C18 O17 H17O 108(2) . . ?
Gd2 O17 H17O 116(2) . . ?
C6 O5 Gd1 131.62(10) . . ?
C6 O5 H5O 107.5(18) . . ?
Gd1 O5 H5O 119.2(18) . . ?
C10 O9 Gd1 133.86(11) . . ?
C10 O9 H9O 106(2) . . ?
Gd1 O9 H9O 120(2) . . ?
C14 O13 Gd2 125.18(11) . . ?
C14 O13 H13O 108(2) . . ?
Gd2 O13 H13O 126(2) . . ?
Gd1 Cl4 Gd2 102.485(15) . . ?
Gd2 Cl3 Gd1 103.923(15) . . ?
O1 Gd1 O9 130.83(5) . . ?
O1 Gd1 O5 140.59(4) . . ?
O9 Gd1 O5 79.82(4) . . ?
O1 Gd1 Cl1 81.34(3) . . ?
O9 Gd1 Cl1 82.77(4) . . ?
O5 Gd1 Cl1 78.94(3) . . ?
O1 Gd1 Cl2 73.62(3) . . ?
O9 Gd1 Cl2 155.02(4) . . ?
O5 Gd1 Cl2 81.34(3) . . ?
Cl1 Gd1 Cl2 109.486(15) . . ?
O1 Gd1 Cl4 74.96(3) . . ?
O9 Gd1 Cl4 71.12(3) . . ?
O5 Gd1 Cl4 144.45(3) . . ?
Cl1 Gd1 Cl4 116.082(15) . . ?
Cl2 Gd1 Cl4 118.590(14) . . ?
O1 Gd1 Cl3 122.76(3) . . ?
O9 Gd1 Cl3 81.20(4) . . ?
O5 Gd1 Cl3 80.58(3) . . ?
Cl1 Gd1 Cl3 155.882(13) . . ?
Cl2 Gd1 Cl3 79.670(14) . . ?
Cl4 Gd1 Cl3 75.214(14) . . ?
O21 Gd2 O13 131.44(4) . . ?
O21 Gd2 O17 78.77(4) . . ?
O13 Gd2 O17 134.40(5) . . ?
O21 Gd2 Cl6 77.77(3) . . ?
O13 Gd2 Cl6 78.29(3) . . ?
O17 Gd2 Cl6 76.89(3) . . ?
O21 Gd2 Cl5 82.71(3) . . ?
O13 Gd2 Cl5 72.91(3) . . ?
O17 Gd2 Cl5 152.54(4) . . ?
Cl6 Gd2 Cl5 118.695(14) . . ?
O21 Gd2 Cl3 150.51(3) . . ?
O13 Gd2 Cl3 78.05(3) . . ?
O17 Gd2 Cl3 78.36(3) . . ?
Cl6 Gd2 Cl3 114.479(15) . . ?
Cl5 Gd2 Cl3 110.727(14) . . ?
O21 Gd2 Cl4 81.81(3) . . ?
O13 Gd2 Cl4 130.86(3) . . ?
O17 Gd2 Cl4 78.77(3) . . ?
Cl6 Gd2 Cl4 150.758(13) . . ?
Cl5 Gd2 Cl4 78.662(13) . . ?
Cl3 Gd2 Cl4 75.692(14) . . ?

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
C3 C2 O1 Gd1 -120.98(14) . . . . ?
C4 C2 O1 Gd1 114.39(14) . . . . ?
C24 C22 O21 Gd2 -103.84(15) . . . . ?
C23 C22 O21 Gd2 131.85(14) . . . . ?
C19 C18 O17 Gd2 118.43(16) . . . . ?
C20 C18 O17 Gd2 -115.80(16) . . . . ?
C8 C6 O5 Gd1 -105.53(16) . . . . ?
C7 C6 O5 Gd1 130.71(14) . . . . ?
C11 C10 O9 Gd1 -123.30(16) . . . . ?
C12 C10 O9 Gd1 112.64(18) . . . . ?
C16 C14 O13 Gd2 120.17(16) . . . . ?
C15 C14 O13 Gd2 -110.77(17) . . . . ?

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
O21 H21O Cl2 0.824(16) 2.412(17) 3.2116(13) 164(2) 2_755 yes
O1 H1O Cl6 0.77(3) 2.45(3) 3.2110(13) 169(2) 2_745 yes
O13 H13O Cl1 0.77(3) 2.56(3) 3.3227(14) 169(3) 2_655 yes
O5 H5O Cl5 0.78(3) 2.48(3) 3.2501(13) 168(2) 2_645 yes
O17 H17O Cl2 0.76(3) 2.51(3) 3.2298(14) 157(3) 2_755 yes
O9 H9O Cl5 0.82(3) 2.58(3) 3.3800(15) 166(3) . yes

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdglyme_new_synthesis
_database_code_depnum_ccdc_archive 'CCDC 2403176'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Gd(C4H10O2)2Cl3]'
_chemical_formula_moiety         'C8 H20 Cl3 Gd O4'
_chemical_formula_sum            'C8 H20 Cl3 Gd O4'
_chemical_formula_weight         443.84

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3944(8)
_cell_length_b                   8.8372(6)
_cell_length_c                   15.5800(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.716(3)
_cell_angle_gamma                90
_cell_volume                     1517.36(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.6721
_cell_measurement_theta_max      31.5610
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_T_max  0.7462
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            85683
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         31.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5039
_reflns_number_gt                4724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'APEX4 v2022.10-0 - Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²+0.9521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00315(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5039
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0118
_refine_ls_wR_factor_ref         0.0238
_refine_ls_wR_factor_gt          0.0235
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Gd Gd 0.74976(2) 0.61728(2) 0.71327(2) 0.00802(2) Uani 1 1 d . . . . .
O1 O 0.53785(7) 0.61140(9) 0.71510(5) 0.01228(15) Uani 1 1 d . . . . .
O2 O 0.61755(7) 0.76844(9) 0.59117(5) 0.01266(15) Uani 1 1 d . . . . .
O4 O 0.86411(7) 0.66606(10) 0.60162(5) 0.01374(15) Uani 1 1 d . . . . .
O3 O 0.97204(7) 0.62324(9) 0.77494(5) 0.01232(15) Uani 1 1 d . . . . .
C1 C 0.49226(11) 0.68701(14) 0.78251(8) 0.0171(2) Uani 1 1 d . . . . .
H1A H 0.481176 0.794904 0.768207 0.026 Uiso 1 1 calc R U . . .
H1B H 0.550468 0.674914 0.840379 0.026 Uiso 1 1 calc R U . . .
H1C H 0.414285 0.642392 0.784566 0.026 Uiso 1 1 calc R U . . .
C2 C 0.45823(10) 0.63091(14) 0.62723(8) 0.0147(2) Uani 1 1 d . . . . .
H2A H 0.372722 0.634011 0.630742 0.018 Uiso 1 1 calc R U . . .
H2B H 0.467694 0.544740 0.588939 0.018 Uiso 1 1 calc R U . . .
C3 C 0.49003(10) 0.77614(14) 0.58839(8) 0.0148(2) Uani 1 1 d . . . . .
H3A H 0.441079 0.787731 0.526427 0.018 Uiso 1 1 calc R U . . .
H3B H 0.473809 0.863610 0.623385 0.018 Uiso 1 1 calc R U . . .
C4 C 0.65634(12) 0.90662(14) 0.55782(8) 0.0177(2) Uani 1 1 d . . . . .
H4A H 0.612083 0.920263 0.495590 0.027 Uiso 1 1 calc R U . . .
H4B H 0.743591 0.901364 0.562242 0.027 Uiso 1 1 calc R U . . .
H4C H 0.639760 0.992289 0.592919 0.027 Uiso 1 1 calc R U . . .
C8 C 0.82105(12) 0.63011(16) 0.50833(8) 0.0200(2) Uani 1 1 d . . . . .
H8A H 0.850443 0.706468 0.473192 0.030 Uiso 1 1 calc R U . . .
H8B H 0.732128 0.629262 0.491572 0.030 Uiso 1 1 calc R U . . .
H8C H 0.851398 0.530249 0.497025 0.030 Uiso 1 1 calc R U . . .
C7 C 0.99469(11) 0.66054(15) 0.62911(8) 0.0158(2) Uani 1 1 d . . . . .
H7A H 1.029554 0.726094 0.590344 0.019 Uiso 1 1 calc R U . . .
H7B H 1.023165 0.555682 0.624673 0.019 Uiso 1 1 calc R U . . .
C6 C 1.03420(11) 0.71420(14) 0.72285(8) 0.0148(2) Uani 1 1 d . . . . .
H6A H 1.123138 0.702850 0.745594 0.018 Uiso 1 1 calc R U . . .
H6B H 1.013278 0.822349 0.726444 0.018 Uiso 1 1 calc R U . . .
C5 C 1.03072(11) 0.63917(16) 0.86804(8) 0.0201(2) Uani 1 1 d . . . . .
H5A H 1.116502 0.611490 0.878664 0.030 Uiso 1 1 calc R U . . .
H5B H 0.991335 0.572477 0.902549 0.030 Uiso 1 1 calc R U . . .
H5C H 1.024216 0.744362 0.886200 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76548(3) 0.46297(3) 0.86044(2) 0.01486(5) Uani 1 1 d . . . . .
Cl2 Cl 0.76777(3) 0.89050(3) 0.78371(2) 0.01462(5) Uani 1 1 d . . . . .
Cl3 Cl 0.69718(3) 0.37217(3) 0.61460(2) 0.01487(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd O1 2.4225(8) . ?
Gd O4 2.4620(8) . ?
Gd O3 2.4707(8) . ?
Gd O2 2.4933(8) . ?
Gd Cl1 2.6345(3) . ?
Gd Cl3 2.6356(3) . ?
Gd Cl2 2.6385(3) . ?
O1 C2 1.4477(14) . ?
O1 C1 1.4480(14) . ?
O2 C4 1.4400(14) . ?
O2 C3 1.4442(14) . ?
O4 C7 1.4407(14) . ?
O4 C8 1.4463(14) . ?
O3 C5 1.4416(14) . ?
O3 C6 1.4486(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.5020(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C6 1.4923(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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 Gd O4 136.06(3) . . ?
O1 Gd O3 157.26(3) . . ?
O4 Gd O3 66.22(3) . . ?
O1 Gd O2 67.02(3) . . ?
O4 Gd O2 72.11(3) . . ?
O3 Gd O2 130.26(3) . . ?
O1 Gd Cl1 80.00(2) . . ?
O4 Gd Cl1 140.75(2) . . ?
O3 Gd Cl1 80.57(2) . . ?
O2 Gd Cl1 146.69(2) . . ?
O1 Gd Cl3 84.81(2) . . ?
O4 Gd Cl3 79.31(2) . . ?
O3 Gd Cl3 107.64(2) . . ?
O2 Gd Cl3 89.51(2) . . ?
Cl1 Gd Cl3 92.141(10) . . ?
O1 Gd Cl2 89.27(2) . . ?
O4 Gd Cl2 97.73(2) . . ?
O3 Gd Cl2 81.66(2) . . ?
O2 Gd Cl2 78.18(2) . . ?
Cl1 Gd Cl2 97.517(10) . . ?
Cl3 Gd Cl2 167.638(9) . . ?
C2 O1 C1 112.14(9) . . ?
C2 O1 Gd 111.93(6) . . ?
C1 O1 Gd 122.75(7) . . ?
C4 O2 C3 110.36(9) . . ?
C4 O2 Gd 123.25(7) . . ?
C3 O2 Gd 117.16(6) . . ?
C7 O4 C8 110.63(9) . . ?
C7 O4 Gd 118.42(7) . . ?
C8 O4 Gd 124.49(7) . . ?
C5 O3 C6 109.98(9) . . ?
C5 O3 Gd 124.12(7) . . ?
C6 O3 Gd 113.13(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 108.99(9) . . ?
O1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C2 106.95(9) . . ?
O2 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O2 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C7 C6 108.19(9) . . ?
O4 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O3 C6 C7 107.64(9) . . ?
O3 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
C1 O1 C2 C3 86.27(11) . . . . ?
Gd O1 C2 C3 -56.22(10) . . . . ?
C4 O2 C3 C2 -177.93(9) . . . . ?
Gd O2 C3 C2 -29.97(11) . . . . ?
O1 C2 C3 O2 55.46(12) . . . . ?
C8 O4 C7 C6 174.10(10) . . . . ?
Gd O4 C7 C6 -32.80(12) . . . . ?
C5 O3 C6 C7 163.75(10) . . . . ?
Gd O3 C6 C7 -52.70(10) . . . . ?
O4 C7 C6 O3 54.61(12) . . . . ?

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
C3 H3A Cl3 0.99 2.75 3.5836(12) 142.5 3_666 yes
C4 H4B O4 0.98 2.48 3.1255(15) 123.0 . yes
C5 H5B Cl1 0.98 2.67 3.3750(13) 129.1 . yes

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y_ionic
_database_code_depnum_ccdc_archive 'CCDC 2402807'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Y(C4H8O)5Cl2][Y(C4H8O)2Cl4]'
_chemical_formula_moiety         'C20 H40 Cl2 O5 Y, C8 H16 Cl4 O2 Y'
_chemical_formula_sum            'C28 H56 Cl6 O7 Y2'
_chemical_formula_weight         895.24

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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.5609(8)
_cell_length_b                   11.3719(7)
_cell_length_c                   26.5618(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.908(3)
_cell_angle_gamma                90
_cell_volume                     3785.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.4186
_cell_measurement_theta_max      27.4867
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.514
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            88936
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4335
_reflns_number_gt                3919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'APEX4 v2022.10-0 - Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+9.2251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4335
_refine_ls_number_parameters     199
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.413
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Y1 Y 0.500000 0.58555(2) 0.750000 0.01023(7) Uani 1 2 d S T P . .
Y2 Y 0.250000 0.750000 1.000000 0.01287(7) Uani 1 2 d S . P . .
Cl1 Cl 0.68464(4) 0.58999(4) 0.79844(2) 0.02043(11) Uani 1 1 d . . . . .
Cl2 Cl 0.17614(4) 0.68922(5) 0.90894(2) 0.02176(11) Uani 1 1 d . . . . .
Cl3 Cl 0.44650(4) 0.71538(4) 0.97838(2) 0.01877(10) Uani 1 1 d . . . . .
O1 O 0.53916(10) 0.75452(11) 0.70204(5) 0.0166(3) Uani 1 1 d . . . . .
O2 O 0.58974(10) 0.52046(12) 0.67969(5) 0.0152(3) Uani 1 1 d . . . . .
O3 O 0.500000 0.37668(16) 0.750000 0.0169(4) Uani 1 2 d S T P . .
O4 O 0.26221(10) 0.94455(12) 0.97537(5) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.46152(18) 0.84313(19) 0.68403(9) 0.0276(5) Uani 1 1 d D . . . .
H10A H 0.425393 0.879346 0.712166 0.033 Uiso 1 1 calc R U . A 1
H10B H 0.407402 0.810096 0.659111 0.033 Uiso 1 1 calc R U . A 1
C11A C 0.5357(5) 0.9313(5) 0.6594(2) 0.0220(5) Uani 0.339(4) 1 d D . P B 1
H11A H 0.496564 0.967073 0.629648 0.026 Uiso 0.339(4) 1 calc R U P B 1
H11B H 0.554592 0.995086 0.683787 0.026 Uiso 0.339(4) 1 calc R U P B 1
C12A C 0.6367(8) 0.8758(10) 0.6432(4) 0.0220(5) Uani 0.339(4) 1 d D . P B 1
H12A H 0.696925 0.931801 0.642348 0.026 Uiso 0.339(4) 1 calc R U P B 1
H12B H 0.626673 0.832411 0.610899 0.026 Uiso 0.339(4) 1 calc R U P B 1
C11B C 0.4949(2) 0.8886(3) 0.63682(12) 0.0220(5) Uani 0.661(4) 1 d D . P B 2
H11C H 0.468418 0.969492 0.630258 0.026 Uiso 0.661(4) 1 calc R U P B 2
H11D H 0.471612 0.837225 0.608043 0.026 Uiso 0.661(4) 1 calc R U P B 2
C12B C 0.6158(4) 0.8857(5) 0.6477(2) 0.0220(5) Uani 0.661(4) 1 d D . P B 2
H12C H 0.650738 0.863733 0.616739 0.026 Uiso 0.661(4) 1 calc R U P B 2
H12D H 0.641800 0.964530 0.658511 0.026 Uiso 0.661(4) 1 calc R U P B 2
C13 C 0.64392(16) 0.79626(19) 0.68922(8) 0.0226(4) Uani 1 1 d D . . . .
H13A H 0.689637 0.727826 0.682593 0.027 Uiso 1 1 calc R U . B 1
H13B H 0.677962 0.839843 0.718296 0.027 Uiso 1 1 calc R U . B 1
C20 C 0.56089(16) 0.54859(18) 0.62680(7) 0.0195(4) Uani 1 1 d . . . . .
H20A H 0.600991 0.618013 0.615938 0.023 Uiso 1 1 calc R U . . .
H20B H 0.483496 0.564643 0.621374 0.023 Uiso 1 1 calc R U . . .
C21 C 0.59124(17) 0.43976(19) 0.59842(8) 0.0226(4) Uani 1 1 d . . . . .
H21A H 0.605320 0.458706 0.563111 0.027 Uiso 1 1 calc R U . . .
H21B H 0.534538 0.379308 0.598488 0.027 Uiso 1 1 calc R U . . .
C22 C 0.69317(18) 0.3985(2) 0.62841(8) 0.0273(5) Uani 1 1 d . . . . .
H22A H 0.695424 0.311600 0.630429 0.033 Uiso 1 1 calc R U . . .
H22B H 0.757350 0.426383 0.612314 0.033 Uiso 1 1 calc R U . . .
C23 C 0.68793(16) 0.45193(19) 0.68054(8) 0.0219(4) Uani 1 1 d . . . . .
H23A H 0.687246 0.389284 0.706397 0.026 Uiso 1 1 calc R U . . .
H23B H 0.750558 0.503127 0.688533 0.026 Uiso 1 1 calc R U . . .
C30 C 0.45272(18) 0.30223(18) 0.70944(8) 0.0247(5) Uani 1 1 d . . . . .
H30A H 0.496653 0.303645 0.679880 0.030 Uiso 1 1 calc R U . . .
H30B H 0.379702 0.329127 0.698729 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4504(3) 0.1811(2) 0.73168(12) 0.0555(9) Uani 1 1 d . . . . .
H31A H 0.455146 0.119964 0.705392 0.067 Uiso 1 1 calc R U . . .
H31B H 0.384784 0.168343 0.749608 0.067 Uiso 1 1 calc R U . . .
C40 C 0.35605(17) 1.0200(2) 0.98346(10) 0.0291(5) Uani 1 1 d . . . . .
H40A H 0.421684 0.976741 0.976275 0.035 Uiso 1 1 calc R U . . .
H40B H 0.363272 1.048682 1.018721 0.035 Uiso 1 1 calc R U . . .
C41 C 0.33724(16) 1.12099(18) 0.94731(8) 0.0216(4) Uani 1 1 d . . . . .
H41A H 0.362240 1.101984 0.913705 0.026 Uiso 1 1 calc R U . . .
H41B H 0.373459 1.193287 0.960275 0.026 Uiso 1 1 calc R U . . .
C42 C 0.21668(16) 1.13449(18) 0.94505(8) 0.0220(4) Uani 1 1 d . . . . .
H42A H 0.193986 1.179567 0.974353 0.026 Uiso 1 1 calc R U . . .
H42B H 0.189824 1.174358 0.913568 0.026 Uiso 1 1 calc R U . . .
C43 C 0.17787(15) 1.00876(17) 0.94637(8) 0.0180(4) Uani 1 1 d . . . . .
H43A H 0.109798 1.003820 0.962975 0.022 Uiso 1 1 calc R U . . .
H43B H 0.166892 0.976498 0.911789 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 O2 2.3649(13) 2_656 ?
Y1 O2 2.3649(13) . ?
Y1 O3 2.3753(19) . ?
Y1 O1 2.3753(13) . ?
Y1 O1 2.3754(13) 2_656 ?
Y1 Cl1 2.5750(5) . ?
Y1 Cl1 2.5750(5) 2_656 ?
Y2 O4 2.3151(14) . ?
Y2 O4 2.3151(14) 7_567 ?
Y2 Cl3 2.6019(5) 7_567 ?
Y2 Cl3 2.6019(5) . ?
Y2 Cl2 2.6235(5) . ?
Y2 Cl2 2.6236(5) 7_567 ?
O1 C10 1.460(2) . ?
O1 C13 1.461(2) . ?
O2 C23 1.458(2) . ?
O2 C20 1.462(2) . ?
O3 C30 1.464(2) . ?
O3 C30 1.464(2) 2_656 ?
O4 C43 1.462(2) . ?
O4 C40 1.462(2) . ?
C10 C11B 1.445(4) . ?
C10 C11A 1.543(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A C12A 1.507(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13 1.519(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11B C12B 1.527(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13 1.524(6) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 C21 1.511(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C31 1.528(6) 2_656 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C40 C41 1.505(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.519(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.512(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O2 Y1 O2 143.52(7) 2_656 . ?
O2 Y1 O3 71.76(3) 2_656 . ?
O2 Y1 O3 71.76(3) . . ?
O2 Y1 O1 143.51(5) 2_656 . ?
O2 Y1 O1 72.69(5) . . ?
O3 Y1 O1 143.99(3) . . ?
O2 Y1 O1 72.69(5) 2_656 2_656 ?
O2 Y1 O1 143.51(5) . 2_656 ?
O3 Y1 O1 143.99(3) . 2_656 ?
O1 Y1 O1 72.01(7) . 2_656 ?
O2 Y1 Cl1 94.19(3) 2_656 . ?
O2 Y1 Cl1 86.51(3) . . ?
O3 Y1 Cl1 91.122(12) . . ?
O1 Y1 Cl1 92.28(3) . . ?
O1 Y1 Cl1 85.90(3) 2_656 . ?
O2 Y1 Cl1 86.52(3) 2_656 2_656 ?
O2 Y1 Cl1 94.19(3) . 2_656 ?
O3 Y1 Cl1 91.121(13) . 2_656 ?
O1 Y1 Cl1 85.90(3) . 2_656 ?
O1 Y1 Cl1 92.28(3) 2_656 2_656 ?
Cl1 Y1 Cl1 177.76(3) . 2_656 ?
O4 Y2 O4 180.0 . 7_567 ?
O4 Y2 Cl3 89.99(4) . 7_567 ?
O4 Y2 Cl3 90.01(4) 7_567 7_567 ?
O4 Y2 Cl3 90.01(4) . . ?
O4 Y2 Cl3 89.99(4) 7_567 . ?
Cl3 Y2 Cl3 180.0 7_567 . ?
O4 Y2 Cl2 90.99(4) . . ?
O4 Y2 Cl2 89.01(4) 7_567 . ?
Cl3 Y2 Cl2 87.830(15) 7_567 . ?
Cl3 Y2 Cl2 92.170(15) . . ?
O4 Y2 Cl2 89.01(4) . 7_567 ?
O4 Y2 Cl2 90.99(4) 7_567 7_567 ?
Cl3 Y2 Cl2 92.171(15) 7_567 7_567 ?
Cl3 Y2 Cl2 87.830(16) . 7_567 ?
Cl2 Y2 Cl2 180.0 . 7_567 ?
C10 O1 C13 106.95(15) . . ?
C10 O1 Y1 125.17(11) . . ?
C13 O1 Y1 127.63(11) . . ?
C23 O2 C20 106.60(14) . . ?
C23 O2 Y1 127.12(11) . . ?
C20 O2 Y1 126.15(11) . . ?
C30 O3 C30 109.3(2) . 2_656 ?
C30 O3 Y1 125.33(11) . . ?
C30 O3 Y1 125.33(11) 2_656 . ?
C43 O4 C40 109.39(15) . . ?
C43 O4 Y2 124.51(11) . . ?
C40 O4 Y2 126.01(11) . . ?
C11B C10 O1 107.7(2) . . ?
O1 C10 C11A 100.3(3) . . ?
O1 C10 H10A 111.7 . . ?
C11A C10 H10A 111.7 . . ?
O1 C10 H10B 111.7 . . ?
C11A C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C12A C11A C10 113.2(6) . . ?
C12A C11A H11A 108.9 . . ?
C10 C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C10 C11A H11B 108.9 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A C13 91.4(5) . . ?
C11A C12A H12A 113.4 . . ?
C13 C12A H12A 113.4 . . ?
C11A C12A H12B 113.4 . . ?
C13 C12A H12B 113.4 . . ?
H12A C12A H12B 110.7 . . ?
C10 C11B C12B 99.9(3) . . ?
C10 C11B H11C 111.8 . . ?
C12B C11B H11C 111.8 . . ?
C10 C11B H11D 111.8 . . ?
C12B C11B H11D 111.8 . . ?
H11C C11B H11D 109.5 . . ?
C13 C12B C11B 109.2(3) . . ?
C13 C12B H12C 109.8 . . ?
C11B C12B H12C 109.8 . . ?
C13 C12B H12D 109.8 . . ?
C11B C12B H12D 109.8 . . ?
H12C C12B H12D 108.3 . . ?
O1 C13 C12A 112.1(4) . . ?
O1 C13 C12B 102.6(2) . . ?
O1 C13 H13A 109.2 . . ?
C12A C13 H13A 109.2 . . ?
O1 C13 H13B 109.2 . . ?
C12A C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O2 C20 C21 104.22(15) . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 102.79(16) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 105.35(16) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O2 C23 C22 106.81(15) . . ?
O2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O3 C30 C31 105.01(19) . . ?
O3 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
O3 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C30 C31 C31 102.34(19) . 2_656 ?
C30 C31 H31A 111.3 . . ?
C31 C31 H31A 111.3 2_656 . ?
C30 C31 H31B 111.3 . . ?
C31 C31 H31B 111.3 2_656 . ?
H31A C31 H31B 109.2 . . ?
O4 C40 C41 105.33(16) . . ?
O4 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
O4 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 C42 102.41(17) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 103.05(16) . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
C41 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
O4 C43 C42 105.15(15) . . ?
O4 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O4 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?

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
C13 O1 C10 C11B 37.1(2) . . . . ?
Y1 O1 C10 C11B -148.29(17) . . . . ?
C13 O1 C10 C11A 1.8(3) . . . . ?
Y1 O1 C10 C11A 176.4(3) . . . . ?
O1 C10 C11A C12A 24.7(7) . . . . ?
C10 C11A C12A C13 -37.1(8) . . . . ?
O1 C10 C11B C12B -35.6(3) . . . . ?
C10 C11B C12B C13 22.9(4) . . . . ?
C10 O1 C13 C12A -27.5(5) . . . . ?
Y1 O1 C13 C12A 158.1(5) . . . . ?
C10 O1 C13 C12B -19.9(3) . . . . ?
Y1 O1 C13 C12B 165.7(2) . . . . ?
C11A C12A C13 O1 38.0(8) . . . . ?
C11B C12B C13 O1 -2.1(4) . . . . ?
C23 O2 C20 C21 37.0(2) . . . . ?
Y1 O2 C20 C21 -146.84(13) . . . . ?
O2 C20 C21 C22 -36.1(2) . . . . ?
C20 C21 C22 C23 22.4(2) . . . . ?
C20 O2 C23 C22 -22.4(2) . . . . ?
Y1 O2 C23 C22 161.50(13) . . . . ?
C21 C22 C23 O2 -0.7(2) . . . . ?
C30 O3 C30 C31 12.74(17) 2_656 . . . ?
Y1 O3 C30 C31 -167.26(17) . . . . ?
O3 C30 C31 C31 -32.4(4) . . . 2_656 ?
C43 O4 C40 C41 -14.3(2) . . . . ?
Y2 O4 C40 C41 162.33(12) . . . . ?
O4 C40 C41 C42 32.5(2) . . . . ?
C40 C41 C42 C43 -38.2(2) . . . . ?
C40 O4 C43 C42 -10.0(2) . . . . ?
Y2 O4 C43 C42 173.30(12) . . . . ?
C41 C42 C43 O4 29.9(2) . . . . ?

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
C12A^a H12A^a Cl1 0.99 2.76 3.591(14) 142.2 4_656 yes
C12A^a H12B^a Cl3 0.99 2.82 3.793(13) 168.3 2_656 yes
C12B^b H12D^b Cl1 0.99 2.78 3.638(6) 144.7 4_656 yes
C20 H20A Cl3 0.99 2.77 3.373(2) 120.0 2_656 yes

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.062

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdisopropanol-polymer
_database_code_depnum_ccdc_archive 'CCDC 2402797'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     {[Gd3Cl8(C2H3O2)(C3H8O2)(C3H8O)4)].(C3H8O)}n
_chemical_formula_moiety         'C17 H43 Cl8 Gd3 O8, C3 H8 O'
_chemical_formula_sum            'C20 H51 Cl8 Gd3 O9'
_chemical_formula_weight         1190.95

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2739(5)
_cell_length_b                   12.2225(5)
_cell_length_c                   15.6040(8)
_cell_angle_alpha                81.216(2)
_cell_angle_beta                 78.827(3)
_cell_angle_gamma                74.501(2)
_cell_volume                     2021.08(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1142
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    5.431
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
SADABS-2014/5 - Bruker AXS area detector scaling and absorption
correction
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            164401
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9289
_reflns_number_gt                7378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0042P)²+8.9100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.59214(2) 0.27135(2) 0.79422(2) 0.01121(5) Uani 1 1 d . . . . .
Gd2 Gd 0.32455(2) 0.30871(2) 0.62921(2) 0.01114(5) Uani 1 1 d . . . . .
Gd3 Gd -0.02453(2) 0.28580(2) 0.77980(2) 0.01177(5) Uani 1 1 d . . . . .
O1 O 0.5772(3) 0.0790(3) 0.7877(2) 0.0205(8) Uani 1 1 d D . . . .
O2 O 0.4530(3) 0.4524(3) 0.8166(2) 0.0180(8) Uani 1 1 d . . . . .
O3 O 0.3857(3) 0.2683(3) 0.7791(2) 0.0119(6) Uani 1 1 d . . . . .
O4 O 0.4322(3) 0.2243(3) 0.5006(2) 0.0181(7) Uani 1 1 d . . . . .
O5 O 0.2954(3) 0.4345(3) 0.4930(2) 0.0200(7) Uani 1 1 d . . . . .
O6 O 0.1901(3) 0.2877(3) 0.7768(2) 0.0129(7) Uani 1 1 d . . . . .
O7 O 0.0995(3) 0.0946(3) 0.7868(3) 0.0177(8) Uani 1 1 d . . . . .
O8 O -0.0054(3) 0.4784(3) 0.7689(3) 0.0251(9) Uani 1 1 d . . . . .
O9 O 0.6226(4) 0.0496(4) 0.4981(3) 0.0381(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56913(12) 0.23275(11) 0.96190(8) 0.0242(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83260(10) 0.15618(10) 0.73829(9) 0.0221(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56460(10) 0.32844(10) 0.62033(8) 0.0169(2) Uani 1 1 d . . . . .
Cl4 Cl 0.36690(10) 0.07774(9) 0.67215(8) 0.0165(2) Uani 1 1 d . . . . .
Cl5 Cl 0.25925(10) 0.51901(9) 0.68553(8) 0.0178(2) Uani 1 1 d . . . . .
Cl6 Cl 0.08969(10) 0.30396(10) 0.60633(8) 0.0162(2) Uani 1 1 d . . . . .
Cl7 Cl -0.06116(12) 0.26089(12) 0.94796(8) 0.0264(3) Uani 1 1 d . . . . .
Cl8 Cl -0.26087(10) 0.42152(9) 0.78087(9) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.6583(5) -0.0358(4) 0.8032(4) 0.0240(12) Uani 1 1 d . . . . .
H1 H 0.733759 -0.044947 0.756475 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5889(5) -0.1233(5) 0.7977(5) 0.0483(19) Uani 1 1 d . . . . .
H2A H 0.514609 -0.114856 0.843151 0.073 Uiso 1 1 calc R U . . .
H2B H 0.643117 -0.200069 0.806796 0.073 Uiso 1 1 calc R U . . .
H2C H 0.563697 -0.112004 0.739681 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6991(6) -0.0475(5) 0.8912(4) 0.0427(16) Uani 1 1 d . . . . .
H3A H 0.737330 0.014973 0.893494 0.064 Uiso 1 1 calc R U . . .
H3B H 0.759903 -0.120754 0.899689 0.064 Uiso 1 1 calc R U . . .
H3C H 0.626472 -0.044315 0.937782 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4286(7) 0.6528(5) 0.8267(4) 0.0386(15) Uani 1 1 d . . . . .
H4A H 0.502801 0.651108 0.781807 0.058 Uiso 1 1 calc R U . . .
H4B H 0.422394 0.709237 0.866749 0.058 Uiso 1 1 calc R U . . .
H4C H 0.354087 0.673500 0.798414 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3295(5) 0.5309(5) 0.9494(4) 0.0300(13) Uani 1 1 d . . . . .
H5A H 0.252693 0.550222 0.923889 0.045 Uiso 1 1 calc R U . . .
H5B H 0.323103 0.585105 0.991332 0.045 Uiso 1 1 calc R U . . .
H5C H 0.341764 0.453375 0.979856 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4384(5) 0.5370(4) 0.8777(3) 0.0209(11) Uani 1 1 d . . . . .
H6 H 0.515354 0.517454 0.905336 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2769(4) 0.2721(4) 0.8206(3) 0.0139(9) Uani 1 1 d . . . . .
C8 C 0.2533(5) 0.2603(6) 0.9179(4) 0.0382(15) Uani 1 1 d . . . . .
H8A H 0.212588 0.335242 0.938506 0.057 Uiso 1 1 calc R U . . .
H8B H 0.332690 0.229995 0.940074 0.057 Uiso 1 1 calc R U . . .
H8C H 0.199154 0.207941 0.939587 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4669(5) 0.2996(5) 0.4257(3) 0.0281(12) Uani 1 1 d . . . . .
H9A H 0.501657 0.257092 0.373663 0.034 Uiso 1 1 calc R U . . .
H9B H 0.530544 0.335423 0.437179 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3511(5) 0.3881(5) 0.4106(4) 0.0289(12) Uani 1 1 d . . . . .
H10A H 0.371242 0.449280 0.365065 0.035 Uiso 1 1 calc R U . . .
H10B H 0.292581 0.353757 0.390354 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1883(5) 0.5274(4) 0.4810(4) 0.0278(12) Uani 1 1 d . . . . .
H11A H 0.214492 0.588881 0.439926 0.042 Uiso 1 1 calc R U . . .
H11B H 0.149324 0.556204 0.537646 0.042 Uiso 1 1 calc R U . . .
H11C H 0.128164 0.500404 0.457227 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0870(5) -0.0064(4) 0.8476(4) 0.0237(11) Uani 1 1 d . . . . .
H12 H 0.003132 0.010840 0.885301 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1853(6) -0.0344(5) 0.9058(4) 0.0425(16) Uani 1 1 d . . . . .
H13A H 0.268089 -0.051585 0.869764 0.064 Uiso 1 1 calc R U . . .
H13B H 0.175259 -0.100925 0.947808 0.064 Uiso 1 1 calc R U . . .
H13C H 0.176487 0.031054 0.937868 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0947(6) -0.1027(5) 0.7956(5) 0.0409(16) Uani 1 1 d . . . . .
H14A H 0.032518 -0.078372 0.756158 0.061 Uiso 1 1 calc R U . . .
H14B H 0.078512 -0.168780 0.835872 0.061 Uiso 1 1 calc R U . . .
H14C H 0.178266 -0.123552 0.761002 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0776(5) 0.5868(4) 0.8012(4) 0.0279(13) Uani 1 1 d . . . . .
H15 H -0.166336 0.582577 0.820216 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0727(6) 0.6808(5) 0.7274(5) 0.0446(17) Uani 1 1 d . . . . .
H16A H 0.013359 0.687917 0.709473 0.067 Uiso 1 1 calc R U . . .
H16B H -0.125962 0.752914 0.747098 0.067 Uiso 1 1 calc R U . . .
H16C H -0.102429 0.662865 0.677432 0.067 Uiso 1 1 calc R U . . .
C17 C -0.0282(7) 0.6045(6) 0.8796(4) 0.0471(17) Uani 1 1 d . . . . .
H17A H -0.031329 0.539636 0.924656 0.071 Uiso 1 1 calc R U . . .
H17B H -0.079243 0.674934 0.903380 0.071 Uiso 1 1 calc R U . . .
H17C H 0.058330 0.610537 0.861700 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7317(5) 0.0473(5) 0.5346(4) 0.0378(15) Uani 1 1 d . . . . .
H18 H 0.702095 0.084972 0.590107 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7980(7) -0.0741(6) 0.5592(5) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.737641 -0.115568 0.592801 0.082 Uiso 1 1 calc R U . . .
H19B H 0.860952 -0.075492 0.594979 0.082 Uiso 1 1 calc R U . . .
H19C H 0.838742 -0.110552 0.505718 0.082 Uiso 1 1 calc R U . . .
C20 C 0.8129(7) 0.1173(8) 0.4727(5) 0.067(2) Uani 1 1 d . . . . .
H20A H 0.849937 0.078873 0.419585 0.101 Uiso 1 1 calc R U . . .
H20B H 0.879398 0.124475 0.502064 0.101 Uiso 1 1 calc R U . . .
H20C H 0.761666 0.193375 0.456532 0.101 Uiso 1 1 calc R U . . .
H1O H 0.518(5) 0.072(6) 0.761(4) 0.06(2) Uiso 1 1 d D . . . .
H2O H 0.403(7) 0.477(6) 0.792(5) 0.06(3) Uiso 1 1 d . . . . .
H4O H 0.487(6) 0.168(5) 0.499(4) 0.031(18) Uiso 1 1 d . . . . .
H7O H 0.156(5) 0.091(5) 0.760(4) 0.028(19) Uiso 1 1 d . . . . .
H8O H 0.061(6) 0.489(5) 0.761(4) 0.039(19) Uiso 1 1 d . . . . .
H9O H 0.631(6) 0.029(6) 0.443(5) 0.05(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.377(3) . ?
Gd1 O3 2.394(3) . ?
Gd1 O1 2.421(3) . ?
Gd1 Cl1 2.5615(13) . ?
Gd1 Cl2 2.7406(11) . ?
Gd1 Cl8 2.7447(11) 1_655 ?
Gd1 Cl3 2.7528(12) . ?
Gd2 O4 2.363(3) . ?
Gd2 O5 2.448(3) . ?
Gd2 O3 2.507(3) . ?
Gd2 O6 2.518(3) . ?
Gd2 Cl5 2.7109(11) . ?
Gd2 Cl4 2.7336(11) . ?
Gd2 Cl3 2.7558(11) . ?
Gd2 Cl6 2.7562(11) . ?
Gd2 C7 2.917(5) . ?
Gd3 O7 2.380(3) . ?
Gd3 O8 2.398(3) . ?
Gd3 O6 2.418(3) . ?
Gd3 Cl7 2.5596(13) . ?
Gd3 Cl8 2.7351(11) . ?
Gd3 Cl2 2.7577(11) 1_455 ?
Gd3 Cl6 2.7664(12) . ?
O1 C1 1.469(6) . ?
O1 H1O 0.88(2) . ?
O2 C6 1.467(6) . ?
O2 H2O 0.72(7) . ?
O3 C7 1.263(5) . ?
O4 C9 1.432(6) . ?
O4 H4O 0.79(6) . ?
O5 C11 1.439(6) . ?
O5 C10 1.445(6) . ?
O6 C7 1.258(5) . ?
O7 C12 1.459(6) . ?
O7 H7O 0.69(6) . ?
O8 C15 1.464(6) . ?
O8 H8O 0.77(6) . ?
O9 C18 1.446(7) . ?
O9 H9O 0.91(7) . ?
C1 C2 1.506(7) . ?
C1 C3 1.506(8) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.501(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.502(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C7 C8 1.481(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.490(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.503(8) . ?
C12 C13 1.504(8) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.501(8) . ?
C15 C17 1.504(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.501(9) . ?
C18 C20 1.525(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O2 Gd1 O3 69.87(11) . . ?
O2 Gd1 O1 137.31(11) . . ?
O3 Gd1 O1 68.69(11) . . ?
O2 Gd1 Cl1 86.54(10) . . ?
O3 Gd1 Cl1 98.10(8) . . ?
O1 Gd1 Cl1 89.47(9) . . ?
O2 Gd1 Cl2 146.03(9) . . ?
O3 Gd1 Cl2 138.00(8) . . ?
O1 Gd1 Cl2 75.92(8) . . ?
Cl1 Gd1 Cl2 103.58(4) . . ?
O2 Gd1 Cl8 73.97(9) . 1_655 ?
O3 Gd1 Cl8 140.62(8) . 1_655 ?
O1 Gd1 Cl8 148.70(8) . 1_655 ?
Cl1 Gd1 Cl8 94.72(4) . 1_655 ?
Cl2 Gd1 Cl8 72.94(3) . 1_655 ?
O2 Gd1 Cl3 85.34(9) . . ?
O3 Gd1 Cl3 71.12(8) . . ?
O1 Gd1 Cl3 90.76(9) . . ?
Cl1 Gd1 Cl3 168.27(4) . . ?
Cl2 Gd1 Cl3 87.84(4) . . ?
Cl8 Gd1 Cl3 91.16(4) 1_655 . ?
O4 Gd2 O5 65.90(12) . . ?
O4 Gd2 O3 127.84(11) . . ?
O5 Gd2 O3 150.79(10) . . ?
O4 Gd2 O6 147.45(11) . . ?
O5 Gd2 O6 134.09(10) . . ?
O3 Gd2 O6 50.94(9) . . ?
O4 Gd2 Cl5 137.26(9) . . ?
O5 Gd2 Cl5 77.67(8) . . ?
O3 Gd2 Cl5 77.38(7) . . ?
O6 Gd2 Cl5 74.94(7) . . ?
O4 Gd2 Cl4 73.54(9) . . ?
O5 Gd2 Cl4 133.94(8) . . ?
O3 Gd2 Cl4 73.42(7) . . ?
O6 Gd2 Cl4 76.13(7) . . ?
Cl5 Gd2 Cl4 147.73(4) . . ?
O4 Gd2 Cl3 76.60(9) . . ?
O5 Gd2 Cl3 92.98(8) . . ?
O3 Gd2 Cl3 69.53(7) . . ?
O6 Gd2 Cl3 119.59(7) . . ?
Cl5 Gd2 Cl3 84.04(3) . . ?
Cl4 Gd2 Cl3 98.16(3) . . ?
O4 Gd2 Cl6 96.23(9) . . ?
O5 Gd2 Cl6 77.10(8) . . ?
O3 Gd2 Cl6 120.79(7) . . ?
O6 Gd2 Cl6 70.41(7) . . ?
Cl5 Gd2 Cl6 96.68(3) . . ?
Cl4 Gd2 Cl6 86.79(3) . . ?
Cl3 Gd2 Cl6 169.60(4) . . ?
O4 Gd2 C7 144.39(12) . . ?
O5 Gd2 C7 149.68(12) . . ?
O3 Gd2 C7 25.53(11) . . ?
O6 Gd2 C7 25.43(11) . . ?
Cl5 Gd2 C7 73.96(9) . . ?
Cl4 Gd2 C7 73.77(9) . . ?
Cl3 Gd2 C7 94.51(9) . . ?
Cl6 Gd2 C7 95.65(9) . . ?
O7 Gd3 O8 140.66(12) . . ?
O7 Gd3 O6 70.96(11) . . ?
O8 Gd3 O6 69.70(11) . . ?
O7 Gd3 Cl7 86.93(10) . . ?
O8 Gd3 Cl7 94.26(10) . . ?
O6 Gd3 Cl7 90.77(8) . . ?
O7 Gd3 Cl8 145.24(9) . . ?
O8 Gd3 Cl8 74.10(9) . . ?
O6 Gd3 Cl8 143.76(8) . . ?
Cl7 Gd3 Cl8 90.16(4) . . ?
O7 Gd3 Cl2 74.19(9) . 1_455 ?
O8 Gd3 Cl2 142.36(10) . 1_455 ?
O6 Gd3 Cl2 141.53(8) . 1_455 ?
Cl7 Gd3 Cl2 103.25(4) . 1_455 ?
Cl8 Gd3 Cl2 72.82(3) . 1_455 ?
O7 Gd3 Cl6 85.40(10) . . ?
O8 Gd3 Cl6 81.77(10) . . ?
O6 Gd3 Cl6 71.63(8) . . ?
Cl7 Gd3 Cl6 162.29(4) . . ?
Cl8 Gd3 Cl6 105.16(4) . . ?
Cl2 Gd3 Cl6 89.98(4) 1_455 . ?
C1 O1 Gd1 135.0(3) . . ?
C1 O1 H1O 107(4) . . ?
Gd1 O1 H1O 116(4) . . ?
C6 O2 Gd1 134.0(3) . . ?
C6 O2 H2O 103(6) . . ?
Gd1 O2 H2O 122(6) . . ?
C7 O3 Gd1 143.8(3) . . ?
C7 O3 Gd2 95.7(3) . . ?
Gd1 O3 Gd2 119.10(12) . . ?
C9 O4 Gd2 117.0(3) . . ?
C9 O4 H4O 105(4) . . ?
Gd2 O4 H4O 126(4) . . ?
C11 O5 C10 110.2(4) . . ?
C11 O5 Gd2 125.4(3) . . ?
C10 O5 Gd2 118.1(3) . . ?
C7 O6 Gd3 146.3(3) . . ?
C7 O6 Gd2 95.3(3) . . ?
Gd3 O6 Gd2 117.95(12) . . ?
C12 O7 Gd3 131.8(3) . . ?
C12 O7 H7O 116(5) . . ?
Gd3 O7 H7O 111(5) . . ?
C15 O8 Gd3 138.2(3) . . ?
C15 O8 H8O 99(5) . . ?
Gd3 O8 H8O 119(5) . . ?
C18 O9 H9O 120(4) . . ?
Gd1 Cl2 Gd3 104.02(4) . 1_655 ?
Gd1 Cl3 Gd2 100.18(4) . . ?
Gd2 Cl6 Gd3 99.98(4) . . ?
Gd3 Cl8 Gd1 104.52(4) . 1_455 ?
O1 C1 C2 109.1(4) . . ?
O1 C1 C3 108.8(4) . . ?
C2 C1 C3 112.4(5) . . ?
O1 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C4 109.0(4) . . ?
O2 C6 C5 110.2(4) . . ?
C4 C6 C5 113.7(5) . . ?
O2 C6 H6 107.9 . . ?
C4 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
O6 C7 O3 118.0(4) . . ?
O6 C7 C8 121.5(4) . . ?
O3 C7 C8 120.5(4) . . ?
O6 C7 Gd2 59.3(2) . . ?
O3 C7 Gd2 58.8(2) . . ?
C8 C7 Gd2 176.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 106.5(4) . . ?
O4 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O4 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O5 C10 C9 107.4(4) . . ?
O5 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O5 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 C14 108.8(4) . . ?
O7 C12 C13 109.5(4) . . ?
C14 C12 C13 112.7(5) . . ?
O7 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C15 C16 108.8(5) . . ?
O8 C15 C17 109.3(5) . . ?
C16 C15 C17 113.2(5) . . ?
O8 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C19 109.6(5) . . ?
O9 C18 C20 110.6(6) . . ?
C19 C18 C20 114.5(6) . . ?
O9 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 C1 C2 173.8(4) . . . . ?
Gd1 O1 C1 C3 50.9(6) . . . . ?
Gd1 O2 C6 C4 131.3(4) . . . . ?
Gd1 O2 C6 C5 -103.3(5) . . . . ?
Gd3 O6 C7 O3 168.4(3) . . . . ?
Gd2 O6 C7 O3 -2.7(4) . . . . ?
Gd3 O6 C7 C8 -12.6(8) . . . . ?
Gd2 O6 C7 C8 176.3(4) . . . . ?
Gd3 O6 C7 Gd2 171.1(5) . . . . ?
Gd1 O3 C7 O6 167.4(3) . . . . ?
Gd2 O3 C7 O6 2.8(4) . . . . ?
Gd1 O3 C7 C8 -11.7(8) . . . . ?
Gd2 O3 C7 C8 -176.3(4) . . . . ?
Gd1 O3 C7 Gd2 164.6(5) . . . . ?
Gd2 O4 C9 C10 -53.0(5) . . . . ?
C11 O5 C10 C9 175.3(4) . . . . ?
Gd2 O5 C10 C9 -31.1(5) . . . . ?
O4 C9 C10 O5 51.5(5) . . . . ?
Gd3 O7 C12 C14 128.5(4) . . . . ?
Gd3 O7 C12 C13 -107.8(5) . . . . ?
Gd3 O8 C15 C16 -136.7(4) . . . . ?
Gd3 O8 C15 C17 99.2(5) . . . . ?

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
C8 H8B Cl1 0.98 2.76 3.673(6) 155.0 . yes
C13 H13B Cl7 0.98 2.77 3.705(6) 159.3 2_557 yes
O1 H1O Cl4 0.88(2) 2.38(2) 3.249(4) 171(6) . yes
O2 H2O Cl5 0.72(7) 2.44(7) 3.144(4) 165(8) . yes
O4 H4O O9 0.79(6) 1.80(6) 2.590(5) 173(6) . yes
O7 H7O Cl4 0.69(6) 2.48(6) 3.166(4) 176(7) . yes
O8 H8O Cl5 0.77(6) 2.41(6) 3.151(4) 160(6) . yes
O9 H9O Cl4 0.91(7) 2.37(7) 3.246(4) 161(6) 2_656 yes

_refine_diff_density_max         0.865
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.172

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ybthf_mononuclear
_database_code_depnum_ccdc_archive 'CCDC 2402806'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Yb(C4H8O)3Cl3]'
_chemical_formula_moiety         'C12 H24 Cl3 O3 Yb'
_chemical_formula_sum            'C12 H24 Cl3 O3 Yb'
_chemical_formula_weight         495.70

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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.057(3)
_cell_length_b                   12.863(4)
_cell_length_c                   15.697(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.150(10)
_cell_angle_gamma                90
_cell_volume                     1827.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.19
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.322
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_max          0.496
_exptl_absorpt_coefficient_mu    5.557
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            24558
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3364
_reflns_number_gt                2399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+10.5920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3364
_refine_ls_number_parameters     204
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Yb Yb 0.73967(3) 0.75119(2) 0.25293(2) 0.04144(19) Uani 1 1 d . . . . .
O1 O 0.9206(6) 0.8300(5) 0.1822(3) 0.0677(17) Uani 1 1 d . . . . .
O2 O 0.5554(6) 0.7112(5) 0.3421(4) 0.0635(15) Uani 1 1 d . . . . .
O3 O 0.7447(8) 0.9067(4) 0.3335(4) 0.0721(16) Uani 1 1 d D U . . .
Cl1 Cl 0.5528(3) 0.8397(2) 0.15255(15) 0.0717(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7324(3) 0.5852(2) 0.16915(17) 0.0843(7) Uani 1 1 d . . . . .
Cl3 Cl 0.9314(3) 0.6857(2) 0.36130(15) 0.0741(6) Uani 1 1 d . . . . .
C1 C 0.9203(12) 0.8377(11) 0.0910(6) 0.093(4) Uani 1 1 d D . . . .
H1A H 0.842250 0.883856 0.070340 0.112 Uiso 1 1 calc R U . . .
H1B H 0.904792 0.769803 0.065220 0.112 Uiso 1 1 calc R U . . .
C2 C 1.0681(14) 0.8799(15) 0.0694(8) 0.138(6) Uani 1 1 d D . . . .
H2A H 1.056661 0.945706 0.039703 0.165 Uiso 1 1 calc R U . . .
H2B H 1.118242 0.831688 0.032702 0.165 Uiso 1 1 calc R U . . .
C3 C 1.1559(11) 0.8946(11) 0.1515(7) 0.098(3) Uani 1 1 d D U . . .
H3A H 1.236255 0.844829 0.155856 0.118 Uiso 1 1 calc R U . . .
H3B H 1.197015 0.964192 0.154552 0.118 Uiso 1 1 calc R U . . .
C4 C 1.0511(11) 0.8780(11) 0.2212(7) 0.102(3) Uani 1 1 d D U . . .
H4A H 1.094831 0.832924 0.264819 0.122 Uiso 1 1 calc R U . . .
H4B H 1.026005 0.943725 0.247231 0.122 Uiso 1 1 calc R U . . .
C5 C 0.5490(11) 0.6214(7) 0.3986(6) 0.069(2) Uani 1 1 d . . . . .
H5A H 0.623715 0.626939 0.444307 0.083 Uiso 1 1 calc R U . . .
H5B H 0.565686 0.557792 0.367220 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3976(10) 0.6215(7) 0.4338(6) 0.071(2) Uani 1 1 d D U . . .
H6A H 0.400310 0.596620 0.492150 0.086 Uiso 1 1 calc R U . . .
H6B H 0.330745 0.578146 0.399646 0.086 Uiso 1 1 calc R U . . .
C7 C 0.3508(13) 0.7340(8) 0.4293(7) 0.087(3) Uani 1 1 d D U . . .
H7A H 0.387465 0.772103 0.479087 0.105 Uiso 1 1 calc R U . . .
H7B H 0.244033 0.740214 0.424895 0.105 Uiso 1 1 calc R U . . .
C8 C 0.4208(13) 0.7730(10) 0.3492(8) 0.099(4) Uani 1 1 d D . . . .
H8A H 0.354872 0.762590 0.299771 0.119 Uiso 1 1 calc R U . . .
H8B H 0.444191 0.846380 0.354008 0.119 Uiso 1 1 calc R U . . .
C9A C 0.814(4) 0.920(2) 0.419(2) 0.085(3) Uani 0.408(18) 1 d D U P A 1
H9A H 0.910245 0.886882 0.422740 0.102 Uiso 0.408(18) 1 calc R U P A 1
H9B H 0.752539 0.890074 0.462122 0.102 Uiso 0.408(18) 1 calc R U P A 1
C10A C 0.828(4) 1.039(2) 0.4309(19) 0.091(4) Uani 0.408(18) 1 d D U P A 1
H10A H 0.823656 1.058994 0.490305 0.109 Uiso 0.408(18) 1 calc R U P A 1
H10B H 0.917969 1.065687 0.407342 0.109 Uiso 0.408(18) 1 calc R U P A 1
C11A C 0.690(3) 1.072(2) 0.3787(17) 0.088(4) Uani 0.408(18) 1 d D U P A 1
H11A H 0.683972 1.146602 0.369618 0.106 Uiso 0.408(18) 1 calc R U P A 1
H11B H 0.598894 1.046106 0.401471 0.106 Uiso 0.408(18) 1 calc R U P A 1
C12A C 0.738(4) 1.012(2) 0.300(2) 0.081(4) Uani 0.408(18) 1 d D U P A 1
H12A H 0.666200 1.017892 0.252643 0.098 Uiso 0.408(18) 1 calc R U P A 1
H12B H 0.833950 1.034967 0.281346 0.098 Uiso 0.408(18) 1 calc R U P A 1
C9B C 0.756(3) 0.9105(15) 0.4259(15) 0.083(3) Uani 0.592(18) 1 d D U P A 2
H9C H 0.852474 0.886923 0.446712 0.100 Uiso 0.592(18) 1 calc R U P A 2
H9D H 0.680936 0.867184 0.450496 0.100 Uiso 0.592(18) 1 calc R U P A 2
C10B C 0.733(3) 1.0241(13) 0.4486(11) 0.093(3) Uani 0.592(18) 1 d D U P A 2
H10C H 0.799230 1.045273 0.495264 0.112 Uiso 0.592(18) 1 calc R U P A 2
H10D H 0.631643 1.036473 0.464481 0.112 Uiso 0.592(18) 1 calc R U P A 2
C11B C 0.768(3) 1.0832(15) 0.3648(10) 0.093(3) Uani 0.592(18) 1 d D . P A 2
H11C H 0.723148 1.151793 0.362332 0.112 Uiso 0.592(18) 1 calc R U P A 2
H11D H 0.872933 1.088508 0.356461 0.112 Uiso 0.592(18) 1 calc R U P A 2
C12B C 0.691(3) 1.0065(13) 0.3013(14) 0.080(3) Uani 0.592(18) 1 d D U P A 2
H12C H 0.584126 1.011199 0.303168 0.096 Uiso 0.592(18) 1 calc R U P A 2
H12D H 0.720645 1.018710 0.243463 0.096 Uiso 0.592(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Yb O1 2.254(5) . ?
Yb O2 2.277(5) . ?
Yb O3 2.366(6) . ?
Yb Cl2 2.507(3) . ?
Yb Cl3 2.529(2) . ?
Yb Cl1 2.538(2) . ?
O1 C1 1.435(10) . ?
O1 C4 1.448(11) . ?
O2 C5 1.458(10) . ?
O2 C8 1.462(11) . ?
O3 C9B 1.45(2) . ?
O3 C12A 1.45(3) . ?
O3 C12B 1.457(17) . ?
O3 C9A 1.47(4) . ?
C1 C2 1.495(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.501(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.491(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.498(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.509(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.515(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9A C10A 1.545(18) . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C10A C11A 1.533(19) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.540(19) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C9B C10B 1.520(16) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
C10B C11B 1.563(17) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.548(17) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?

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 Yb O2 165.3(2) . . ?
O1 Yb O3 83.3(2) . . ?
O2 Yb O3 82.1(2) . . ?
O1 Yb Cl2 97.48(18) . . ?
O2 Yb Cl2 97.17(18) . . ?
O3 Yb Cl2 179.21(17) . . ?
O1 Yb Cl3 89.28(16) . . ?
O2 Yb Cl3 90.69(16) . . ?
O3 Yb Cl3 85.59(16) . . ?
Cl2 Yb Cl3 94.18(9) . . ?
O1 Yb Cl1 88.43(16) . . ?
O2 Yb Cl1 89.76(16) . . ?
O3 Yb Cl1 87.23(16) . . ?
Cl2 Yb Cl1 93.02(9) . . ?
Cl3 Yb Cl1 172.67(8) . . ?
C1 O1 C4 111.3(7) . . ?
C1 O1 Yb 123.2(5) . . ?
C4 O1 Yb 125.5(5) . . ?
C5 O2 C8 109.4(6) . . ?
C5 O2 Yb 126.8(5) . . ?
C8 O2 Yb 123.8(5) . . ?
C9B O3 C12B 109.0(12) . . ?
C12A O3 C9A 103.6(18) . . ?
C9B O3 Yb 124.2(8) . . ?
C12A O3 Yb 126.3(12) . . ?
C12B O3 Yb 124.1(8) . . ?
C9A O3 Yb 125.8(12) . . ?
O1 C1 C2 106.5(8) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 C3 107.5(9) . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 106.3(9) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O1 C4 C3 106.4(8) . . ?
O1 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O2 C5 C6 106.3(7) . . ?
O2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 C7 104.1(8) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C6 C7 C8 103.3(8) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
O2 C8 C7 105.0(8) . . ?
O2 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
O3 C9A C10A 105(2) . . ?
O3 C9A H9A 110.8 . . ?
C10A C9A H9A 110.8 . . ?
O3 C9A H9B 110.8 . . ?
C10A C9A H9B 110.8 . . ?
H9A C9A H9B 108.9 . . ?
C11A C10A C9A 99(2) . . ?
C11A C10A H10A 112.0 . . ?
C9A C10A H10A 112.0 . . ?
C11A C10A H10B 112.0 . . ?
C9A C10A H10B 112.0 . . ?
H10A C10A H10B 109.7 . . ?
C10A C11A C12A 92(2) . . ?
C10A C11A H11A 113.3 . . ?
C12A C11A H11A 113.3 . . ?
C10A C11A H11B 113.3 . . ?
C12A C11A H11B 113.3 . . ?
H11A C11A H11B 110.6 . . ?
O3 C12A C11A 101(2) . . ?
O3 C12A H12A 111.7 . . ?
C11A C12A H12A 111.7 . . ?
O3 C12A H12B 111.7 . . ?
C11A C12A H12B 111.7 . . ?
H12A C12A H12B 109.4 . . ?
O3 C9B C10B 105.2(15) . . ?
O3 C9B H9C 110.7 . . ?
C10B C9B H9C 110.7 . . ?
O3 C9B H9D 110.7 . . ?
C10B C9B H9D 110.7 . . ?
H9C C9B H9D 108.8 . . ?
C9B C10B C11B 103.6(16) . . ?
C9B C10B H10C 111.0 . . ?
C11B C10B H10C 111.0 . . ?
C9B C10B H10D 111.0 . . ?
C11B C10B H10D 111.0 . . ?
H10C C10B H10D 109.0 . . ?
C12B C11B C10B 97.5(17) . . ?
C12B C11B H11C 112.3 . . ?
C10B C11B H11C 112.3 . . ?
C12B C11B H11D 112.3 . . ?
C10B C11B H11D 112.3 . . ?
H11C C11B H11D 109.9 . . ?
O3 C12B C11B 101.7(14) . . ?
O3 C12B H12C 111.4 . . ?
C11B C12B H12C 111.4 . . ?
O3 C12B H12D 111.4 . . ?
C11B C12B H12D 111.4 . . ?
H12C C12B H12D 109.3 . . ?

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
C4 O1 C1 C2 8.0(15) . . . . ?
Yb O1 C1 C2 -171.4(9) . . . . ?
O1 C1 C2 C3 1.1(17) . . . . ?
C1 C2 C3 C4 -9.3(18) . . . . ?
C1 O1 C4 C3 -13.8(14) . . . . ?
Yb O1 C4 C3 165.6(8) . . . . ?
C2 C3 C4 O1 13.8(16) . . . . ?
C8 O2 C5 C6 6.7(11) . . . . ?
Yb O2 C5 C6 -171.8(6) . . . . ?
O2 C5 C6 C7 -25.7(11) . . . . ?
C5 C6 C7 C8 34.3(12) . . . . ?
C5 O2 C8 C7 15.0(13) . . . . ?
Yb O2 C8 C7 -166.4(7) . . . . ?
C6 C7 C8 O2 -30.4(13) . . . . ?
C12A O3 C9A C10A 6(3) . . . . ?
Yb O3 C9A C10A 163.4(16) . . . . ?
O3 C9A C10A C11A 33(3) . . . . ?
C9A C10A C11A C12A -54(3) . . . . ?
C9A O3 C12A C11A -42(3) . . . . ?
Yb O3 C12A C11A 160.5(14) . . . . ?
C10A C11A C12A O3 60(3) . . . . ?
C12B O3 C9B C10B -10(2) . . . . ?
Yb O3 C9B C10B -172.0(12) . . . . ?
O3 C9B C10B C11B -21(2) . . . . ?
C9B C10B C11B C12B 41(3) . . . . ?
C9B O3 C12B C11B 37(2) . . . . ?
Yb O3 C12B C11B -161.3(12) . . . . ?
C10B C11B C12B O3 -46(3) . . . . ?

_refine_diff_density_max         1.656
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.137

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd-ionic
_database_code_depnum_ccdc_archive 'CCDC 2402800'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Gd-ionic            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Reflections might been wholely or partially 
hidden behind the beam-stop
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Gd(C4H8O)5Cl2][Gd(C4H8O)2Cl4]'
_chemical_formula_moiety         'C20 H40 Cl2 Gd O5, C8 H16 Cl4 Gd O2'
_chemical_formula_sum            'C28 H56 Cl6 Gd2 O7'
_chemical_formula_weight         1031.92

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.5685(11)
_cell_length_b                   11.4240(10)
_cell_length_c                   26.624(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.117(3)
_cell_angle_gamma                90
_cell_volume                     3812.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9012
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    3.908
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;    
SADABS-2014/5 - Bruker AXS area detector scaling and absorption
correction
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            3536
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.567
_diffrn_reflns_theta_max         25.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3536
_reflns_number_gt                3146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_special_details          
;Refined as a 2-component twin of non-integral 
 twin law 0.602 0 0.398, 0 -1 0, 1.602 0 -0.602,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+21.7400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3536
_refine_ls_number_parameters     226
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.500000 0.58665(2) 0.750000 0.01279(7) Uani 1 2 d DS T P A .
Gd2 Gd 0.250000 0.750000 1.000000 0.01546(8) Uani 1 2 d S . P C .
Cl1 Cl 0.68714(7) 0.59268(9) 0.79928(4) 0.0237(2) Uani 1 1 d . . . . .
Cl2 Cl 0.17468(8) 0.68891(9) 0.90786(3) 0.0250(2) Uani 1 1 d . . . . .
Cl3 Cl 0.44906(7) 0.71537(9) 0.97827(4) 0.0218(2) Uani 1 1 d . . . . .
O1A O 0.4626(10) 0.7595(17) 0.7973(11) 0.0181(13) Uani 0.612(9) 1 d D U P A 1
O2 O 0.5917(2) 0.5206(2) 0.67916(9) 0.0179(6) Uani 1 1 d . . . . .
O3 O 0.500000 0.3754(3) 0.750000 0.0184(8) Uani 1 2 d S T P A .
O4 O 0.2624(2) 0.9475(2) 0.97507(11) 0.0231(6) Uani 1 1 d . . . . .
C10A C 0.5425(8) 0.8471(9) 0.8124(3) 0.0207(12) Uani 0.612(9) 1 d D U P A 1
H10A H 0.542434 0.911884 0.787689 0.025 Uiso 0.612(9) 1 calc R U P A 1
H10B H 0.614761 0.812276 0.816393 0.025 Uiso 0.612(9) 1 calc R U P A 1
C11A C 0.5048(5) 0.8899(6) 0.8640(2) 0.0207(12) Uani 0.612(9) 1 d D U P A 1
H11A H 0.528158 0.835488 0.891589 0.025 Uiso 0.612(9) 1 calc R U P A 1
H11B H 0.531995 0.969337 0.872399 0.025 Uiso 0.612(9) 1 calc R U P A 1
C12A C 0.3870(7) 0.8896(9) 0.8546(4) 0.0206(13) Uani 0.612(9) 1 d D U P A 1
H12A H 0.361061 0.968939 0.844935 0.025 Uiso 0.612(9) 1 calc R U P A 1
H12B H 0.352749 0.865077 0.885216 0.025 Uiso 0.612(9) 1 calc R U P A 1
C13A C 0.3606(9) 0.8041(11) 0.8121(6) 0.0206(13) Uani 0.612(9) 1 d D U P A 1
H13A H 0.316056 0.739324 0.823654 0.025 Uiso 0.612(9) 1 calc R U P A 1
H13B H 0.321367 0.843872 0.783433 0.025 Uiso 0.612(9) 1 calc R U P A 1
O1B O 0.4564(16) 0.755(3) 0.7999(17) 0.0181(13) Uani 0.388(9) 1 d D U P A 2
C10B C 0.5307(11) 0.8400(12) 0.8237(5) 0.018(2) Uani 0.388(9) 1 d D U P A 2
H10C H 0.578681 0.871479 0.799037 0.021 Uiso 0.388(9) 1 calc R U P A 2
H10D H 0.574540 0.803881 0.851956 0.021 Uiso 0.388(9) 1 calc R U P A 2
C11B C 0.4590(9) 0.9373(9) 0.8428(4) 0.023(2) Uani 0.388(9) 1 d D U P A 2
H11C H 0.492685 0.975417 0.873355 0.028 Uiso 0.388(9) 1 calc R U P A 2
H11D H 0.442619 0.997297 0.816602 0.028 Uiso 0.388(9) 1 calc R U P A 2
C12B C 0.3603(10) 0.8703(13) 0.8545(7) 0.018(2) Uani 0.388(9) 1 d D U P A 2
H12C H 0.297933 0.922913 0.855900 0.021 Uiso 0.388(9) 1 calc R U P A 2
H12D H 0.371195 0.827264 0.886727 0.021 Uiso 0.388(9) 1 calc R U P A 2
C13B C 0.3467(13) 0.7869(18) 0.8100(9) 0.020(2) Uani 0.388(9) 1 d D U P A 2
H13C H 0.305280 0.716940 0.818568 0.024 Uiso 0.388(9) 1 calc R U P A 2
H13D H 0.310010 0.825996 0.780403 0.024 Uiso 0.388(9) 1 calc R U P A 2
C20 C 0.5627(3) 0.5491(4) 0.62645(14) 0.0228(9) Uani 1 1 d . . . B 2
H20A H 0.603210 0.617783 0.615594 0.027 Uiso 1 1 calc R U . B 2
H20B H 0.485411 0.565584 0.620965 0.027 Uiso 1 1 calc R U . B 2
C21 C 0.5925(4) 0.4399(4) 0.59838(15) 0.0255(9) Uani 1 1 d . . . B 2
H21A H 0.605731 0.457966 0.563005 0.031 Uiso 1 1 calc R U . B 2
H21B H 0.535807 0.379743 0.598857 0.031 Uiso 1 1 calc R U . B 2
C22 C 0.6941(4) 0.3996(4) 0.62787(15) 0.0304(10) Uani 1 1 d . . . B 2
H22A H 0.696865 0.313130 0.629667 0.036 Uiso 1 1 calc R U . B 2
H22B H 0.757757 0.428089 0.611757 0.036 Uiso 1 1 calc R U . B 2
C23 C 0.6896(3) 0.4518(4) 0.68001(15) 0.0248(9) Uani 1 1 d . . . B 2
H23A H 0.688647 0.389063 0.705613 0.030 Uiso 1 1 calc R U . B 2
H23B H 0.752509 0.502288 0.688179 0.030 Uiso 1 1 calc R U . B 2
C30 C 0.4531(4) 0.3013(4) 0.70940(16) 0.0285(10) Uani 1 1 d D . . A 2
H30A H 0.496957 0.303123 0.679955 0.034 Uiso 1 1 calc R U . A 2
H30B H 0.379913 0.327390 0.698668 0.034 Uiso 1 1 calc R U . A 2
C31A C 0.4519(5) 0.1812(4) 0.7316(2) 0.0603(18) Uani 1 1 d D . . A 2
H31A H 0.457993 0.120519 0.705443 0.072 Uiso 1 1 calc R U . A 2
H31B H 0.385860 0.167638 0.748899 0.072 Uiso 1 1 calc R U . A 2
C40 C 0.3567(3) 1.0229(4) 0.98223(19) 0.0318(11) Uani 1 1 d . . . C 2
H40A H 0.421873 0.979724 0.974558 0.038 Uiso 1 1 calc R U . C 2
H40B H 0.365586 1.051728 1.017359 0.038 Uiso 1 1 calc R U . C 2
C41 C 0.3365(3) 1.1226(4) 0.94634(16) 0.0240(9) Uani 1 1 d . . . C 2
H41A H 0.360274 1.103594 0.912648 0.029 Uiso 1 1 calc R U . C 2
H41B H 0.372789 1.194780 0.958995 0.029 Uiso 1 1 calc R U . C 2
C42 C 0.2163(3) 1.1353(4) 0.94487(16) 0.0231(9) Uani 1 1 d . . . C 2
H42A H 0.194569 1.179755 0.974382 0.028 Uiso 1 1 calc R U . C 2
H42B H 0.188302 1.175471 0.913705 0.028 Uiso 1 1 calc R U . C 2
C43 C 0.1775(3) 1.0106(3) 0.94607(15) 0.0195(8) Uani 1 1 d . . . C 2
H43A H 0.109628 1.005498 0.962629 0.023 Uiso 1 1 calc R U . C 2
H43B H 0.166496 0.978418 0.911565 0.023 Uiso 1 1 calc R U . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.401(3) . ?
Gd1 O2 2.401(3) 2_656 ?
Gd1 O1A 2.407(7) 2_656 ?
Gd1 O1A 2.407(7) . ?
Gd1 O3 2.414(4) . ?
Gd1 O1B 2.422(10) . ?
Gd1 O1B 2.422(10) 2_656 ?
Gd1 Cl1 2.6107(9) . ?
Gd1 Cl1 2.6107(9) 2_656 ?
Gd2 O4 2.360(3) 7_567 ?
Gd2 O4 2.360(3) . ?
Gd2 Cl3 2.6379(10) 7_567 ?
Gd2 Cl3 2.6379(10) . ?
Gd2 Cl2 2.6586(9) . ?
Gd2 Cl2 2.6587(9) 7_567 ?
O1A C10A 1.453(9) . ?
O1A C13A 1.459(9) . ?
O2 C23 1.459(5) . ?
O2 C20 1.461(4) . ?
O3 C30 1.463(5) . ?
O3 C30 1.463(4) 2_656 ?
O4 C43 1.461(4) . ?
O4 C40 1.467(5) . ?
C10A C11A 1.564(9) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.485(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.512(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
O1B C10B 1.460(12) . ?
O1B C13B 1.470(13) . ?
C10B C11B 1.540(13) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.509(13) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.521(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C20 C21 1.515(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 C31A 1.494(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31A C31A 1.499(8) 2_656 ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C40 C41 1.496(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.515(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.507(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O2 Gd1 O2 143.39(13) . 2_656 ?
O2 Gd1 O1A 74.0(7) . 2_656 ?
O2 Gd1 O1A 142.3(6) 2_656 2_656 ?
O2 Gd1 O1A 142.3(6) . . ?
O2 Gd1 O1A 74.0(7) 2_656 . ?
O1A Gd1 O1A 69.7(15) 2_656 . ?
O2 Gd1 O3 71.70(6) . . ?
O2 Gd1 O3 71.70(6) 2_656 . ?
O1A Gd1 O3 145.1(7) 2_656 . ?
O1A Gd1 O3 145.1(7) . . ?
O2 Gd1 O1B 145.1(10) . . ?
O2 Gd1 O1B 71.2(11) 2_656 . ?
O3 Gd1 O1B 142.5(12) . . ?
O2 Gd1 O1B 71.2(11) . 2_656 ?
O2 Gd1 O1B 145.1(10) 2_656 2_656 ?
O1A Gd1 O1B 2.8(15) 2_656 2_656 ?
O1A Gd1 O1B 72.3(5) . 2_656 ?
O3 Gd1 O1B 142.5(12) . 2_656 ?
O1B Gd1 O1B 75(2) . 2_656 ?
O2 Gd1 Cl1 86.39(7) . . ?
O2 Gd1 Cl1 94.56(6) 2_656 . ?
O1A Gd1 Cl1 92.2(5) 2_656 . ?
O1A Gd1 Cl1 85.3(5) . . ?
O3 Gd1 Cl1 91.51(2) . . ?
O1B Gd1 Cl1 86.2(7) . . ?
O1B Gd1 Cl1 91.4(8) 2_656 . ?
O2 Gd1 Cl1 94.56(6) . 2_656 ?
O2 Gd1 Cl1 86.39(7) 2_656 2_656 ?
O1A Gd1 Cl1 85.3(5) 2_656 2_656 ?
O1A Gd1 Cl1 92.2(5) . 2_656 ?
O3 Gd1 Cl1 91.51(2) . 2_656 ?
Cl1 Gd1 Cl1 176.98(5) . 2_656 ?
O4 Gd2 O4 180.0 7_567 . ?
O4 Gd2 Cl3 89.95(7) 7_567 7_567 ?
O4 Gd2 Cl3 90.05(7) . 7_567 ?
O4 Gd2 Cl3 90.06(7) 7_567 . ?
O4 Gd2 Cl3 89.95(7) . . ?
Cl3 Gd2 Cl3 180.0 7_567 . ?
O4 Gd2 Cl2 88.98(7) 7_567 . ?
O4 Gd2 Cl2 91.02(7) . . ?
Cl3 Gd2 Cl2 87.78(3) 7_567 . ?
Cl3 Gd2 Cl2 92.22(3) . . ?
O4 Gd2 Cl2 91.02(7) 7_567 7_567 ?
O4 Gd2 Cl2 88.98(7) . 7_567 ?
Cl3 Gd2 Cl2 92.22(3) 7_567 7_567 ?
Cl3 Gd2 Cl2 87.78(3) . 7_567 ?
Cl2 Gd2 Cl2 180.00(4) . 7_567 ?
C10A O1A C13A 106.8(7) . . ?
C10A O1A Gd1 123.5(6) . . ?
C13A O1A Gd1 129.5(7) . . ?
C23 O2 C20 106.7(3) . . ?
C23 O2 Gd1 127.5(2) . . ?
C20 O2 Gd1 125.7(2) . . ?
C30 O3 Gd1 125.3(2) . . ?
C30 O3 Gd1 125.3(2) 2_656 . ?
C43 O4 C40 109.4(3) . . ?
C43 O4 Gd2 124.1(2) . . ?
C40 O4 Gd2 126.4(2) . . ?
O1A C10A C11A 102.1(9) . . ?
O1A C10A H10A 111.3 . . ?
C11A C10A H10A 111.3 . . ?
O1A C10A H10B 111.3 . . ?
C11A C10A H10B 111.3 . . ?
H10A C10A H10B 109.2 . . ?
C12A C11A C10A 102.2(6) . . ?
C12A C11A H11A 111.3 . . ?
C10A C11A H11A 111.3 . . ?
C12A C11A H11B 111.3 . . ?
C10A C11A H11B 111.3 . . ?
H11A C11A H11B 109.2 . . ?
C11A C12A C13A 106.8(6) . . ?
C11A C12A H12A 110.4 . . ?
C13A C12A H12A 110.4 . . ?
C11A C12A H12B 110.4 . . ?
C13A C12A H12B 110.4 . . ?
H12A C12A H12B 108.6 . . ?
O1A C13A C12A 106.2(7) . . ?
O1A C13A H13A 110.5 . . ?
C12A C13A H13A 110.5 . . ?
O1A C13A H13B 110.5 . . ?
C12A C13A H13B 110.5 . . ?
H13A C13A H13B 108.7 . . ?
C10B O1B C13B 109.6(9) . . ?
C10B O1B Gd1 127.1(10) . . ?
C13B O1B Gd1 123.3(10) . . ?
O1B C10B C11B 104.6(10) . . ?
O1B C10B H10C 110.8 . . ?
C11B C10B H10C 110.8 . . ?
O1B C10B H10D 110.8 . . ?
C11B C10B H10D 110.8 . . ?
H10C C10B H10D 108.9 . . ?
C12B C11B C10B 102.2(9) . . ?
C12B C11B H11C 111.3 . . ?
C10B C11B H11C 111.3 . . ?
C12B C11B H11D 111.3 . . ?
C10B C11B H11D 111.3 . . ?
H11C C11B H11D 109.2 . . ?
C11B C12B C13B 101.8(9) . . ?
C11B C12B H12C 111.4 . . ?
C13B C12B H12C 111.4 . . ?
C11B C12B H12D 111.4 . . ?
C13B C12B H12D 111.4 . . ?
H12C C12B H12D 109.3 . . ?
O1B C13B C12B 104.1(11) . . ?
O1B C13B H13C 110.9 . . ?
C12B C13B H13C 110.9 . . ?
O1B C13B H13D 110.9 . . ?
C12B C13B H13D 110.9 . . ?
H13C C13B H13D 109.0 . . ?
O2 C20 C21 103.7(3) . . ?
O2 C20 H20A 111.0 . . ?
C21 C20 H20A 111.0 . . ?
O2 C20 H20B 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 C22 102.8(3) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 105.6(3) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O2 C23 C22 106.5(3) . . ?
O2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O3 C30 C31A 104.7(3) . . ?
O3 C30 H30A 110.8 . . ?
C31A C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
C31A C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31A H31A 111.1 . . ?
C31A C31A H31A 111.1 2_656 . ?
C30 C31A H31B 111.1 . . ?
C31A C31A H31B 111.1 2_656 . ?
H31A C31A H31B 109.1 . . ?
O4 C40 C41 105.4(3) . . ?
O4 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
O4 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 C42 102.3(3) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 103.4(3) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
O4 C43 C42 104.7(3) . . ?
O4 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
O4 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?

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
C13A O1A C10A C11A 38(2) . . . . ?
Gd1 O1A C10A C11A -146.9(17) . . . . ?
O1A C10A C11A C12A -37.9(13) . . . . ?
C10A C11A C12A C13A 23.8(10) . . . . ?
C10A O1A C13A C12A -24(2) . . . . ?
Gd1 O1A C13A C12A 161.7(18) . . . . ?
C11A C12A C13A O1A -1.4(16) . . . . ?
C13B O1B C10B C11B -8(3) . . . . ?
Gd1 O1B C10B C11B 171(3) . . . . ?
O1B C10B C11B C12B 31(2) . . . . ?
C10B C11B C12B C13B -41.4(12) . . . . ?
C10B O1B C13B C12B -18(4) . . . . ?
Gd1 O1B C13B C12B 163(3) . . . . ?
C11B C12B C13B O1B 37(2) . . . . ?
C23 O2 C20 C21 37.1(4) . . . . ?
Gd1 O2 C20 C21 -146.4(3) . . . . ?
O2 C20 C21 C22 -36.8(4) . . . . ?
C20 C21 C22 C23 23.3(5) . . . . ?
C20 O2 C23 C22 -22.1(4) . . . . ?
Gd1 O2 C23 C22 161.5(3) . . . . ?
C21 C22 C23 O2 -1.5(5) . . . . ?
C30 O3 C30 C31A 12.2(3) 2_656 . . . ?
Gd1 O3 C30 C31A -167.8(3) . . . . ?
O3 C30 C31A C31A -31.5(8) . . . 2_656 ?
C43 O4 C40 C41 -13.4(5) . . . . ?
Gd2 O4 C40 C41 162.0(2) . . . . ?
O4 C40 C41 C42 32.1(4) . . . . ?
C40 C41 C42 C43 -38.7(4) . . . . ?
C40 O4 C43 C42 -11.1(4) . . . . ?
Gd2 O4 C43 C42 173.3(2) . . . . ?
C41 C42 C43 O4 30.8(4) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.118

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdthf
_database_code_depnum_ccdc_archive 'CCDC 2402801'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Gd(C16H32Cl3O4)]'
_chemical_formula_moiety         'C16 H32 Cl3 Gd O4'
_chemical_formula_sum            'C16 H32 Cl3 Gd O4'
_chemical_formula_weight         552.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   16.3487(9)
_cell_length_b                   29.4984(16)
_cell_length_c                   9.0581(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4368.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    3.419
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            80788
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.721
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2488
_reflns_number_gt                2414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+0.2626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         2488
_refine_ls_number_parameters     110
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0095
_refine_ls_R_factor_gt           0.0087
_refine_ls_wR_factor_ref         0.0208
_refine_ls_wR_factor_gt          0.0207
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Gd Gd 0.500000 0.500000 0.43286(2) 0.00950(4) Uani 1 2 d S T P . .
O1 O 0.56470(8) 0.53265(5) 0.65548(14) 0.0154(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38926(3) 0.56438(2) 0.45251(7) 0.01695(10) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.500000 0.14000(7) 0.02052(15) Uani 1 2 d S T P . .
C1 C 0.65164(11) 0.52943(7) 0.6885(3) 0.0212(4) Uani 1 1 d . . . . .
H1A H 0.682867 0.552705 0.633520 0.025 Uiso 1 1 calc R U . . .
H1B H 0.673064 0.499100 0.662242 0.025 Uiso 1 1 calc R U . . .
C2 C 0.65759(12) 0.53741(7) 0.8531(2) 0.0173(4) Uani 1 1 d . . . . .
H2A H 0.712545 0.548471 0.881533 0.021 Uiso 1 1 calc R U . . .
H2B H 0.644759 0.509573 0.909528 0.021 Uiso 1 1 calc R U . . .
C3 C 0.59240(12) 0.57384(7) 0.8756(2) 0.0162(4) Uani 1 1 d . . . . .
H3A H 0.572525 0.574042 0.978864 0.019 Uiso 1 1 calc R U . . .
H3B H 0.613888 0.604269 0.850699 0.019 Uiso 1 1 calc R U . . .
C4 C 0.52505(12) 0.55989(7) 0.7699(2) 0.0181(4) Uani 1 1 d . . . . .
H4A H 0.482877 0.541869 0.821957 0.022 Uiso 1 1 calc R U . . .
H4B H 0.498694 0.586934 0.726049 0.022 Uiso 1 1 calc R U . . .
O2 O 0.39575(9) 0.44515(5) 0.36806(17) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.40173(13) 0.39647(7) 0.3885(3) 0.0226(5) Uani 1 1 d . . . . .
H6A H 0.395016 0.388452 0.493936 0.027 Uiso 1 1 calc R U . . .
H6B H 0.455517 0.385206 0.354183 0.027 Uiso 1 1 calc R U . . .
C7 C 0.33330(14) 0.37624(8) 0.2970(3) 0.0300(5) Uani 1 1 d . . . . .
H7A H 0.310247 0.348919 0.344923 0.036 Uiso 1 1 calc R U . . .
H7B H 0.352556 0.368172 0.196740 0.036 Uiso 1 1 calc R U . . .
C8 C 0.27075(13) 0.41452(8) 0.2915(3) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.234340 0.411564 0.204740 0.032 Uiso 1 1 calc R U . . .
H8B H 0.237151 0.415354 0.382433 0.032 Uiso 1 1 calc R U . . .
C9 C 0.32427(12) 0.45572(7) 0.2795(2) 0.0180(4) Uani 1 1 d . . . . .
H9A H 0.339859 0.461349 0.175457 0.022 Uiso 1 1 calc R U . . .
H9B H 0.295861 0.482855 0.318297 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd O2 2.4221(14) 2_665 ?
Gd O2 2.4222(14) . ?
Gd O1 2.4724(13) 2_665 ?
Gd O1 2.4724(13) . ?
Gd Cl1 2.6298(5) 2_665 ?
Gd Cl1 2.6298(5) . ?
Gd Cl2 2.6527(7) . ?
O1 C1 1.456(2) . ?
O1 C4 1.463(2) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.527(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C6 1.451(2) . ?
O2 C9 1.451(2) . ?
C6 C7 1.515(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.502(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
O2 Gd O2 151.96(8) 2_665 . ?
O2 Gd O1 139.36(5) 2_665 2_665 ?
O2 Gd O1 68.68(5) . 2_665 ?
O2 Gd O1 68.68(5) 2_665 . ?
O2 Gd O1 139.36(5) . . ?
O1 Gd O1 70.70(6) 2_665 . ?
O2 Gd Cl1 90.82(4) 2_665 2_665 ?
O2 Gd Cl1 91.06(4) . 2_665 ?
O1 Gd Cl1 87.60(3) 2_665 2_665 ?
O1 Gd Cl1 86.07(3) . 2_665 ?
O2 Gd Cl1 91.06(4) 2_665 . ?
O2 Gd Cl1 90.82(4) . . ?
O1 Gd Cl1 86.07(3) 2_665 . ?
O1 Gd Cl1 87.59(3) . . ?
Cl1 Gd Cl1 172.24(3) 2_665 . ?
O2 Gd Cl2 75.98(4) 2_665 . ?
O2 Gd Cl2 75.98(4) . . ?
O1 Gd Cl2 144.65(3) 2_665 . ?
O1 Gd Cl2 144.65(3) . . ?
Cl1 Gd Cl2 93.882(14) 2_665 . ?
Cl1 Gd Cl2 93.882(14) . . ?
C1 O1 C4 108.83(15) . . ?
C1 O1 Gd 124.06(11) . . ?
C4 O1 Gd 127.03(11) . . ?
O1 C1 C2 104.80(16) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 101.34(17) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C4 C3 C2 103.38(16) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 105.95(15) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 O2 C9 109.72(15) . . ?
C6 O2 Gd 125.64(12) . . ?
C9 O2 Gd 123.84(11) . . ?
O2 C6 C7 105.67(17) . . ?
O2 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
O2 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 C8 102.79(18) . . ?
C6 C7 H7A 111.2 . . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 102.18(17) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
O2 C9 C8 104.77(17) . . ?
O2 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
O2 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?

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
C4 O1 C1 C2 23.7(2) . . . . ?
Gd O1 C1 C2 -159.27(12) . . . . ?
O1 C1 C2 C3 -37.7(2) . . . . ?
C1 C2 C3 C4 37.5(2) . . . . ?
C1 O1 C4 C3 0.5(2) . . . . ?
Gd O1 C4 C3 -176.42(11) . . . . ?
C2 C3 C4 O1 -24.1(2) . . . . ?
C9 O2 C6 C7 4.4(2) . . . . ?
Gd O2 C6 C7 -165.60(15) . . . . ?
O2 C6 C7 C8 -26.2(3) . . . . ?
C6 C7 C8 C9 37.5(3) . . . . ?
C6 O2 C9 C8 19.7(2) . . . . ?
Gd O2 C9 C8 -170.05(14) . . . . ?
C7 C8 C9 O2 -35.3(2) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.047

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dyglyme
_database_code_depnum_ccdc_archive 'CCDC 2402804'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Dyglyme             
;
PROBLEM: Check Calcd Resid. Dens. 2.42Ang From Cl3 3.49 eA-3
RESPONSE: The residual density is close to a heavy atom,
- possible absorption effects.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Dy(C4H10O2)2Cl3]'
_chemical_formula_moiety         'C8 H20 Cl3 Dy O4'
_chemical_formula_sum            'C8 H20 Cl3 Dy O4'
_chemical_formula_weight         449.09

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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3517(9)
_cell_length_b                   8.8174(7)
_cell_length_c                   15.5541(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.726(3)
_cell_angle_gamma                90
_cell_volume                     1505.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.6777
_cell_measurement_theta_max      26.7242

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.491
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            94827
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.867
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3183
_reflns_number_gt                2687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'APEX5 v2023 9-2 - Bruker Instrument Service v8.5.0.27'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.5865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3183
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy Dy 0.74936(2) 0.61784(3) 0.71252(2) 0.01256(9) Uani 1 1 d . . . . .
Cl1 Cl 0.76417(13) 0.46411(17) 0.85819(9) 0.0193(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76763(13) 0.88651(16) 0.78289(9) 0.0177(3) Uani 1 1 d . . . . .
Cl3 Cl 0.69848(13) 0.37468(16) 0.61607(9) 0.0181(3) Uani 1 1 d . . . . .
O1 O 0.5387(3) 0.6109(5) 0.7147(3) 0.0152(8) Uani 1 1 d . . . . .
O2 O 0.6187(4) 0.7678(5) 0.5912(3) 0.0169(8) Uani 1 1 d . . . . .
O3 O 0.9700(4) 0.6223(5) 0.7742(3) 0.0162(8) Uani 1 1 d . . . . .
O4 O 0.8625(4) 0.6657(5) 0.6017(3) 0.0181(9) Uani 1 1 d . . . . .
C1 C 0.4935(6) 0.6865(7) 0.7821(4) 0.0209(13) Uani 1 1 d . . . . .
H1A H 0.481556 0.794396 0.767392 0.031 Uiso 1 1 calc R U . . .
H1B H 0.552570 0.675320 0.839869 0.031 Uiso 1 1 calc R U . . .
H1C H 0.415749 0.641090 0.784774 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4587(5) 0.6294(7) 0.6267(4) 0.0179(12) Uani 1 1 d . . . . .
H2A H 0.372816 0.631974 0.630131 0.021 Uiso 1 1 calc R U . . .
H2B H 0.468729 0.543198 0.588423 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4907(5) 0.7754(7) 0.5883(4) 0.0190(12) Uani 1 1 d . . . . .
H3A H 0.441605 0.787549 0.526231 0.023 Uiso 1 1 calc R U . . .
H3B H 0.474316 0.862742 0.623588 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6567(6) 0.9064(7) 0.5579(4) 0.0227(13) Uani 1 1 d . . . . .
H4A H 0.615835 0.916867 0.494607 0.034 Uiso 1 1 calc R U . . .
H4B H 0.745112 0.904561 0.565609 0.034 Uiso 1 1 calc R U . . .
H4C H 0.635111 0.992516 0.590713 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0297(6) 0.6375(8) 0.8682(4) 0.0249(14) Uani 1 1 d . . . . .
H5A H 1.115312 0.607691 0.878807 0.037 Uiso 1 1 calc R U . . .
H5B H 0.989121 0.571959 0.902746 0.037 Uiso 1 1 calc R U . . .
H5C H 1.024774 0.743242 0.886453 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0332(6) 0.7131(7) 0.7225(4) 0.0208(13) Uani 1 1 d . . . . .
H6A H 1.122336 0.701121 0.745566 0.025 Uiso 1 1 calc R U . . .
H6B H 1.012561 0.821601 0.726175 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9939(5) 0.6599(8) 0.6286(4) 0.0217(13) Uani 1 1 d . . . . .
H7A H 1.028736 0.726025 0.589868 0.026 Uiso 1 1 calc R U . . .
H7B H 1.022515 0.554872 0.623901 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8195(6) 0.6293(8) 0.5076(4) 0.0236(14) Uani 1 1 d . . . . .
H8A H 0.850129 0.705063 0.472563 0.035 Uiso 1 1 calc R U . . .
H8B H 0.730242 0.629739 0.490345 0.035 Uiso 1 1 calc R U . . .
H8C H 0.849203 0.528650 0.496563 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy O1 2.401(4) . ?
Dy O4 2.434(4) . ?
Dy O3 2.444(4) . ?
Dy O2 2.467(4) . ?
Dy Cl2 2.5957(14) . ?
Dy Cl3 2.5962(14) . ?
Dy Cl1 2.6087(14) . ?
O1 C1 1.442(7) . ?
O1 C2 1.447(7) . ?
O2 C4 1.436(7) . ?
O2 C3 1.445(7) . ?
O3 C6 1.448(7) . ?
O3 C5 1.453(7) . ?
O4 C7 1.445(7) . ?
O4 C8 1.456(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.490(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Dy O4 136.15(13) . . ?
O1 Dy O3 156.88(13) . . ?
O4 Dy O3 66.61(13) . . ?
O1 Dy O2 67.51(13) . . ?
O4 Dy O2 71.82(14) . . ?
O3 Dy O2 130.43(14) . . ?
O1 Dy Cl2 89.45(10) . . ?
O4 Dy Cl2 98.08(11) . . ?
O3 Dy Cl2 81.70(10) . . ?
O2 Dy Cl2 78.54(10) . . ?
O1 Dy Cl3 84.90(10) . . ?
O4 Dy Cl3 79.27(11) . . ?
O3 Dy Cl3 107.18(10) . . ?
O2 Dy Cl3 89.92(10) . . ?
Cl2 Dy Cl3 168.39(4) . . ?
O1 Dy Cl1 79.56(10) . . ?
O4 Dy Cl1 140.90(10) . . ?
O3 Dy Cl1 80.44(10) . . ?
O2 Dy Cl1 146.76(10) . . ?
Cl2 Dy Cl1 97.32(5) . . ?
Cl3 Dy Cl1 91.63(5) . . ?
C1 O1 C2 112.4(4) . . ?
C1 O1 Dy 122.6(3) . . ?
C2 O1 Dy 111.8(3) . . ?
C4 O2 C3 110.0(4) . . ?
C4 O2 Dy 123.7(3) . . ?
C3 O2 Dy 117.0(3) . . ?
C6 O3 C5 109.8(4) . . ?
C6 O3 Dy 113.2(3) . . ?
C5 O3 Dy 124.5(3) . . ?
C7 O4 C8 109.9(4) . . ?
C7 O4 Dy 118.7(3) . . ?
C8 O4 Dy 124.9(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 108.4(5) . . ?
O1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 C2 106.9(5) . . ?
O2 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O2 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 107.7(5) . . ?
O3 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C6 107.6(5) . . ?
O4 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
C1 O1 C2 C3 86.0(6) . . . . ?
Dy O1 C2 C3 -56.4(5) . . . . ?
C4 O2 C3 C2 -178.2(5) . . . . ?
Dy O2 C3 C2 -30.3(5) . . . . ?
O1 C2 C3 O2 55.7(6) . . . . ?
C5 O3 C6 C7 163.4(5) . . . . ?
Dy O3 C6 C7 -52.7(5) . . . . ?
C8 O4 C7 C6 174.3(5) . . . . ?
Dy O4 C7 C6 -32.5(6) . . . . ?
O3 C6 C7 O4 54.1(6) . . . . ?

_refine_diff_density_max         3.746
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.238

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Erglyme
_database_code_depnum_ccdc_archive 'CCDC 2402805'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[ErCl3(C4H10O2)2]'
_chemical_formula_moiety         'C8 H20 Cl3 Er O4'
_chemical_formula_sum            'C8 H20 Cl3 Er O4'
_chemical_formula_weight         453.85

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'
Er Er -0.2586 4.9576 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2875(4)
_cell_length_b                   8.7925(4)
_cell_length_c                   15.5229(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.5990(10)
_cell_angle_gamma                90
_cell_volume                     1490.84(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.6843
_cell_measurement_theta_max      28.2914

_exptl_crystal_description       block
_exptl_crystal_colour            light-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.163
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.525
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            113869
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.568
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3673
_reflns_number_gt                3588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'APEX5 v2023 9-2 - Bruker Instrument Service v8.5.0.27'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0007P)²+1.6425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3673
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0105
_refine_ls_wR_factor_ref         0.0244
_refine_ls_wR_factor_gt          0.0237
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Er Er 0.74933(2) 0.61901(2) 0.71201(2) 0.00805(2) Uani 1 1 d . . . . .
Cl1 Cl 0.76365(3) 0.46559(4) 0.85640(2) 0.01452(7) Uani 1 1 d . . . . .
Cl2 Cl 0.76788(3) 0.88727(4) 0.78253(2) 0.01432(7) Uani 1 1 d . . . . .
Cl3 Cl 0.69883(3) 0.37534(4) 0.61666(2) 0.01472(7) Uani 1 1 d . . . . .
O1 O 0.54040(10) 0.61159(13) 0.71437(7) 0.0125(2) Uani 1 1 d . . . . .
O2 O 0.61980(10) 0.76825(12) 0.59137(7) 0.0125(2) Uani 1 1 d . . . . .
O3 O 0.96880(10) 0.62372(13) 0.77360(7) 0.0124(2) Uani 1 1 d . . . . .
O4 O 0.86131(10) 0.66603(13) 0.60140(7) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.49381(15) 0.68726(19) 0.78199(11) 0.0167(3) Uani 1 1 d . . . . .
H1A H 0.482197 0.795638 0.767589 0.025 Uiso 1 1 calc R U . . .
H1B H 0.552439 0.675451 0.840053 0.025 Uiso 1 1 calc R U . . .
H1C H 0.415277 0.641882 0.784070 0.025 Uiso 1 1 calc R U . . .
C2 C 0.45911(14) 0.62971(19) 0.62651(11) 0.0148(3) Uani 1 1 d . . . . .
H2A H 0.373022 0.632667 0.630600 0.018 Uiso 1 1 calc R U . . .
H2B H 0.468584 0.542815 0.588241 0.018 Uiso 1 1 calc R U . . .
C3 C 0.49064(14) 0.77496(19) 0.58727(11) 0.0151(3) Uani 1 1 d . . . . .
H3A H 0.442275 0.785277 0.524790 0.018 Uiso 1 1 calc R U . . .
H3B H 0.472815 0.863168 0.621606 0.018 Uiso 1 1 calc R U . . .
C4 C 0.65853(16) 0.90781(19) 0.55821(11) 0.0178(3) Uani 1 1 d . . . . .
H4A H 0.615317 0.920621 0.495445 0.027 Uiso 1 1 calc R U . . .
H4B H 0.746935 0.904089 0.563876 0.027 Uiso 1 1 calc R U . . .
H4C H 0.639674 0.993671 0.592768 0.027 Uiso 1 1 calc R U . . .
C5 C 1.02754(15) 0.6407(2) 0.86723(11) 0.0194(3) Uani 1 1 d . . . . .
H5A H 1.114407 0.614310 0.878037 0.029 Uiso 1 1 calc R U . . .
H5B H 0.988310 0.572954 0.901902 0.029 Uiso 1 1 calc R U . . .
H5C H 1.019733 0.746271 0.885251 0.029 Uiso 1 1 calc R U . . .
C6 C 1.03277(14) 0.71451(18) 0.72202(11) 0.0145(3) Uani 1 1 d . . . . .
H6A H 1.122357 0.701933 0.744961 0.017 Uiso 1 1 calc R U . . .
H6B H 1.012438 0.823451 0.725731 0.017 Uiso 1 1 calc R U . . .
C7 C 0.99268(14) 0.6606(2) 0.62792(11) 0.0163(3) Uani 1 1 d . . . . .
H7A H 1.027400 0.726696 0.588807 0.020 Uiso 1 1 calc R U . . .
H7B H 1.021459 0.555266 0.623265 0.020 Uiso 1 1 calc R U . . .
C8 C 0.81768(16) 0.6298(2) 0.50761(11) 0.0201(3) Uani 1 1 d . . . . .
H8A H 0.847572 0.706306 0.472282 0.030 Uiso 1 1 calc R U . . .
H8B H 0.727962 0.629346 0.490909 0.030 Uiso 1 1 calc R U . . .
H8C H 0.848010 0.529246 0.496244 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er O1 2.3687(11) . ?
Er O4 2.4106(11) . ?
Er O3 2.4204(11) . ?
Er O2 2.4467(11) . ?
Er Cl3 2.5847(4) . ?
Er Cl1 2.5858(4) . ?
Er Cl2 2.5865(4) . ?
O1 C2 1.4479(18) . ?
O1 C1 1.4489(18) . ?
O2 C4 1.4406(19) . ?
O2 C3 1.4444(18) . ?
O3 C5 1.4452(19) . ?
O3 C6 1.4461(18) . ?
O4 C7 1.4363(19) . ?
O4 C8 1.4499(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.496(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.493(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Er O4 135.94(4) . . ?
O1 Er O3 156.67(4) . . ?
O4 Er O3 67.06(4) . . ?
O1 Er O2 67.75(4) . . ?
O4 Er O2 71.48(4) . . ?
O3 Er O2 130.38(4) . . ?
O1 Er Cl3 84.80(3) . . ?
O4 Er Cl3 79.27(3) . . ?
O3 Er Cl3 107.24(3) . . ?
O2 Er Cl3 90.19(3) . . ?
O1 Er Cl1 79.47(3) . . ?
O4 Er Cl1 141.02(3) . . ?
O3 Er Cl1 80.35(3) . . ?
O2 Er Cl1 146.92(3) . . ?
Cl3 Er Cl1 91.175(13) . . ?
O1 Er Cl2 89.61(3) . . ?
O4 Er Cl2 98.28(3) . . ?
O3 Er Cl2 81.47(3) . . ?
O2 Er Cl2 78.69(3) . . ?
Cl3 Er Cl2 168.785(12) . . ?
Cl1 Er Cl2 97.365(12) . . ?
C2 O1 C1 111.86(12) . . ?
C2 O1 Er 112.30(9) . . ?
C1 O1 Er 122.90(9) . . ?
C4 O2 C3 110.08(12) . . ?
C4 O2 Er 123.62(9) . . ?
C3 O2 Er 117.22(9) . . ?
C5 O3 C6 109.47(12) . . ?
C5 O3 Er 124.29(9) . . ?
C6 O3 Er 113.26(8) . . ?
C7 O4 C8 110.20(12) . . ?
C7 O4 Er 118.61(9) . . ?
C8 O4 Er 124.83(9) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 108.55(12) . . ?
O1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 C2 106.75(12) . . ?
O2 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
O2 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 107.20(12) . . ?
O3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C6 107.83(13) . . ?
O4 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
C1 O1 C2 C3 86.84(15) . . . . ?
Er O1 C2 C3 -56.00(14) . . . . ?
C4 O2 C3 C2 -177.45(13) . . . . ?
Er O2 C3 C2 -29.14(15) . . . . ?
O1 C2 C3 O2 54.23(16) . . . . ?
C5 O3 C6 C7 164.30(13) . . . . ?
Er O3 C6 C7 -52.34(14) . . . . ?
C8 O4 C7 C6 174.13(13) . . . . ?
Er O4 C7 C6 -32.49(16) . . . . ?
O3 C6 C7 O4 53.81(16) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.102

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdglyme
_database_code_depnum_ccdc_archive 'CCDC 2402802'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[GdC8H20Cl3O4]'
_chemical_formula_moiety         'C8 H20 Cl3 Gd O4'
_chemical_formula_sum            'C8 H20 Cl3 Gd O4'
_chemical_formula_weight         443.84

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4344(8)
_cell_length_b                   8.8655(6)
_cell_length_c                   15.6127(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.808(2)
_cell_angle_gamma                90
_cell_volume                     1530.12(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.30

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    4.854
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            113452
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3808
_reflns_number_gt                3470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+0.3468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3808
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0125
_refine_ls_wR_factor_ref         0.0276
_refine_ls_wR_factor_gt          0.0270
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Gd Gd 0.74958(2) 0.61575(2) 0.71371(2) 0.01368(3) Uani 1 1 d . . . . .
O1 O 0.53812(9) 0.61068(11) 0.71446(7) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.61780(9) 0.76690(12) 0.59165(7) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.97122(9) 0.62105(11) 0.77569(7) 0.0201(2) Uani 1 1 d . . . . .
O4 O 0.86436(9) 0.66447(13) 0.60277(7) 0.0229(2) Uani 1 1 d . . . . .
Cl1 Cl 0.76491(3) 0.46190(4) 0.86009(3) 0.02500(8) Uani 1 1 d . . . . .
Cl2 Cl 0.76787(4) 0.88727(4) 0.78445(3) 0.02460(8) Uani 1 1 d . . . . .
Cl3 Cl 0.69778(4) 0.37137(4) 0.61553(3) 0.02508(8) Uani 1 1 d . . . . .
C1 C 0.49226(16) 0.6852(2) 0.78171(12) 0.0283(4) Uani 1 1 d . . . . .
H1A H 0.481273 0.792875 0.767788 0.042 Uiso 1 1 calc R U . . .
H1B H 0.550027 0.672624 0.839599 0.042 Uiso 1 1 calc R U . . .
H1C H 0.414433 0.640538 0.783278 0.042 Uiso 1 1 calc R U . . .
C2 C 0.45904(14) 0.63031(18) 0.62677(11) 0.0250(3) Uani 1 1 d . . . . .
H2A H 0.373785 0.633663 0.630131 0.030 Uiso 1 1 calc R U . . .
H2B H 0.468345 0.544275 0.588632 0.030 Uiso 1 1 calc R U . . .
C3 C 0.49070(14) 0.77395(18) 0.58811(11) 0.0245(3) Uani 1 1 d . . . . .
H3A H 0.442356 0.784905 0.526050 0.029 Uiso 1 1 calc R U . . .
H3B H 0.473901 0.861356 0.622600 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65679(16) 0.90492(19) 0.55861(12) 0.0297(4) Uani 1 1 d . . . . .
H4A H 0.612713 0.918863 0.496476 0.045 Uiso 1 1 calc R U . . .
H4B H 0.743766 0.899495 0.563140 0.045 Uiso 1 1 calc R U . . .
H4C H 0.640388 0.990188 0.593756 0.045 Uiso 1 1 calc R U . . .
C5 C 1.03006(16) 0.6360(2) 0.86855(12) 0.0329(4) Uani 1 1 d . . . . .
H5A H 1.114802 0.604836 0.879291 0.049 Uiso 1 1 calc R U . . .
H5B H 0.989070 0.571968 0.903010 0.049 Uiso 1 1 calc R U . . .
H5C H 1.026351 0.741440 0.886556 0.049 Uiso 1 1 calc R U . . .
C6 C 1.03350(14) 0.71078(18) 0.72386(11) 0.0242(3) Uani 1 1 d . . . . .
H6A H 1.122103 0.698852 0.746712 0.029 Uiso 1 1 calc R U . . .
H6B H 1.013149 0.818761 0.727383 0.029 Uiso 1 1 calc R U . . .
C7 C 0.99422(14) 0.6576(2) 0.63070(12) 0.0265(3) Uani 1 1 d . . . . .
H7A H 1.029652 0.722425 0.592183 0.032 Uiso 1 1 calc R U . . .
H7B H 1.021939 0.552791 0.626380 0.032 Uiso 1 1 calc R U . . .
C8 C 0.82181(18) 0.6288(2) 0.50970(11) 0.0340(4) Uani 1 1 d . . . . .
H8A H 0.851953 0.704426 0.474824 0.051 Uiso 1 1 calc R U . . .
H8B H 0.733162 0.628990 0.492554 0.051 Uiso 1 1 calc R U . . .
H8C H 0.851443 0.528864 0.498566 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd O1 2.4213(11) . ?
Gd O4 2.4641(10) . ?
Gd O3 2.4714(11) . ?
Gd O2 2.4960(10) . ?
Gd Cl1 2.6285(4) . ?
Gd Cl3 2.6326(4) . ?
Gd Cl2 2.6343(4) . ?
O1 C2 1.4454(19) . ?
O1 C1 1.4475(19) . ?
O2 C3 1.4416(18) . ?
O2 C4 1.4421(19) . ?
O3 C5 1.440(2) . ?
O3 C6 1.4455(18) . ?
O4 C7 1.4379(19) . ?
O4 C8 1.445(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.493(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.485(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Gd O4 135.94(4) . . ?
O1 Gd O3 157.49(4) . . ?
O4 Gd O3 66.09(4) . . ?
O1 Gd O2 66.73(4) . . ?
O4 Gd O2 72.26(4) . . ?
O3 Gd O2 130.34(3) . . ?
O1 Gd Cl1 80.27(3) . . ?
O4 Gd Cl1 140.62(3) . . ?
O3 Gd Cl1 80.54(3) . . ?
O2 Gd Cl1 146.67(3) . . ?
O1 Gd Cl3 84.90(3) . . ?
O4 Gd Cl3 79.39(3) . . ?
O3 Gd Cl3 107.41(3) . . ?
O2 Gd Cl3 89.72(3) . . ?
Cl1 Gd Cl3 91.966(14) . . ?
O1 Gd Cl2 89.27(3) . . ?
O4 Gd Cl2 97.76(3) . . ?
O3 Gd Cl2 81.66(3) . . ?
O2 Gd Cl2 78.30(3) . . ?
Cl1 Gd Cl2 97.424(14) . . ?
Cl3 Gd Cl2 167.972(13) . . ?
C2 O1 C1 112.16(12) . . ?
C2 O1 Gd 112.14(9) . . ?
C1 O1 Gd 122.84(10) . . ?
C3 O2 C4 110.51(12) . . ?
C3 O2 Gd 117.29(9) . . ?
C4 O2 Gd 123.17(9) . . ?
C5 O3 C6 110.04(12) . . ?
C5 O3 Gd 124.36(9) . . ?
C6 O3 Gd 113.20(9) . . ?
C7 O4 C8 110.61(12) . . ?
C7 O4 Gd 118.28(9) . . ?
C8 O4 Gd 124.46(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 109.15(12) . . ?
O1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C2 107.08(12) . . ?
O2 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O2 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 107.74(13) . . ?
O3 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C6 108.31(13) . . ?
O4 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
O4 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
C1 O1 C2 C3 86.75(15) . . . . ?
Gd O1 C2 C3 -56.18(14) . . . . ?
C4 O2 C3 C2 -177.67(13) . . . . ?
Gd O2 C3 C2 -29.43(15) . . . . ?
O1 C2 C3 O2 54.97(16) . . . . ?
C5 O3 C6 C7 163.40(13) . . . . ?
Gd O3 C6 C7 -52.51(14) . . . . ?
C8 O4 C7 C6 174.08(14) . . . . ?
Gd O4 C7 C6 -33.20(16) . . . . ?
O3 C6 C7 O4 54.81(17) . . . . ?

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
C3 H3A Cl3 0.99 2.75 3.5931(17) 143.3 3_666 yes

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdthf-polymer
_database_code_depnum_ccdc_archive 'CCDC 2402799'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Gd(C4H8O)2Cl3]n'
_chemical_formula_moiety         'C8 H16 Cl3 Gd O2'
_chemical_formula_sum            'C8 H16 Cl3 Gd O2'
_chemical_formula_weight         407.81

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.188(4)
_cell_length_b                   8.480(4)
_cell_length_c                   9.656(4)
_cell_angle_alpha                79.66(2)
_cell_angle_beta                 70.541(18)
_cell_angle_gamma                82.603(19)
_cell_volume                     620.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9433
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      28.31

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    5.966
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.622
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.4259
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_process_details   
;
Absorption correction by Gaussian quadrature, 
implemented in PLATON, by method of: Coppens, Leiserowitz & Rabinovic, 
Acta Cryst(1965) 18, 1035.
;
_exptl_absorpt_special_details   'Gaussian from crystal shape'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            73150
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2844
_reflns_number_gt                2737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+0.2272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dfimap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2844
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0105
_refine_ls_wR_factor_ref         0.0263
_refine_ls_wR_factor_gt          0.0261
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.50200(2) 0.23633(2) 0.57455(2) 0.00687(3) Uani 1 1 d . . . . .
Cl1 Cl 0.44031(5) 0.47398(4) 0.36100(4) 0.01170(7) Uani 1 1 d . . . . .
Cl2 Cl 0.39046(5) 0.08412(4) 0.39116(4) 0.01155(7) Uani 1 1 d . . . . .
Cl3 Cl 0.18504(5) 0.24052(5) 0.74848(4) 0.01467(8) Uani 1 1 d . . . . .
O1 O 0.80146(14) 0.25179(14) 0.42533(13) 0.0126(2) Uani 1 1 d . . . . .
O2 O 0.56443(14) 0.18274(13) 0.80699(12) 0.0108(2) Uani 1 1 d . . . . .
C10 C 0.9442(2) 0.3415(2) 0.42223(19) 0.0185(3) Uani 1 1 d . . . . .
H10A H 1.010137 0.279314 0.485990 0.022 Uiso 1 1 calc R U . . .
H10B H 0.898749 0.445604 0.458585 0.022 Uiso 1 1 calc R U . . .
C11 C 1.0601(2) 0.3688(2) 0.26187(19) 0.0153(3) Uani 1 1 d . . . . .
H11A H 1.173418 0.306080 0.249161 0.018 Uiso 1 1 calc R U . . .
H11B H 1.080420 0.484099 0.228465 0.018 Uiso 1 1 calc R U . . .
C12 C 0.9592(2) 0.3109(2) 0.1755(2) 0.0227(4) Uani 1 1 d . . . . .
H12A H 0.882786 0.399409 0.142757 0.027 Uiso 1 1 calc R U . . .
H12B H 1.038635 0.264890 0.087671 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8547(2) 0.1840(2) 0.2880(2) 0.0208(4) Uani 1 1 d . . . . .
H13A H 0.752593 0.164837 0.261730 0.025 Uiso 1 1 calc R U . . .
H13B H 0.926328 0.081487 0.295659 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7408(2) 0.1347(2) 0.81154(18) 0.0151(3) Uani 1 1 d . . . . .
H20A H 0.825107 0.203706 0.734326 0.018 Uiso 1 1 calc R U . . .
H20B H 0.773420 0.021413 0.794907 0.018 Uiso 1 1 calc R U . . .
C21 C 0.7379(2) 0.1549(2) 0.96483(18) 0.0160(3) Uani 1 1 d . . . . .
H21A H 0.852636 0.181323 0.963876 0.019 Uiso 1 1 calc R U . . .
H21B H 0.702881 0.056802 1.037033 0.019 Uiso 1 1 calc R U . . .
C22 C 0.6017(2) 0.2953(2) 1.00007(18) 0.0157(3) Uani 1 1 d . . . . .
H22A H 0.553945 0.298369 1.108261 0.019 Uiso 1 1 calc R U . . .
H22B H 0.649978 0.399242 0.949141 0.019 Uiso 1 1 calc R U . . .
C23 C 0.4662(2) 0.25618(19) 0.93978(17) 0.0131(3) Uani 1 1 d . . . . .
H23A H 0.386608 0.180303 1.013576 0.016 Uiso 1 1 calc R U . . .
H23B H 0.397165 0.354934 0.913887 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.4014(15) . ?
Gd1 O2 2.4174(14) . ?
Gd1 Cl3 2.5791(11) . ?
Gd1 Cl1 2.7401(10) . ?
Gd1 Cl2 2.7431(11) 2_656 ?
Gd1 Cl1 2.7727(11) 2_666 ?
Gd1 Cl2 2.7996(9) . ?
O1 C13 1.450(2) . ?
O1 C10 1.464(2) . ?
O2 C20 1.462(2) . ?
O2 C23 1.4661(19) . ?
C10 C11 1.517(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.506(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 C21 1.513(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.508(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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 O2 94.11(5) . . ?
O1 Gd1 Cl3 174.40(3) . . ?
O2 Gd1 Cl3 82.59(4) . . ?
O1 Gd1 Cl1 84.66(4) . . ?
O2 Gd1 Cl1 144.44(3) . . ?
Cl3 Gd1 Cl1 95.37(3) . . ?
O1 Gd1 Cl2 80.90(4) . 2_656 ?
O2 Gd1 Cl2 74.33(3) . 2_656 ?
Cl3 Gd1 Cl2 102.44(3) . 2_656 ?
Cl1 Gd1 Cl2 139.71(2) . 2_656 ?
O1 Gd1 Cl1 81.12(4) . 2_666 ?
O2 Gd1 Cl1 72.16(3) . 2_666 ?
Cl3 Gd1 Cl1 93.54(3) . 2_666 ?
Cl1 Gd1 Cl1 72.55(3) . 2_666 ?
Cl2 Gd1 Cl1 140.43(2) 2_656 2_666 ?
O1 Gd1 Cl2 98.52(4) . . ?
O2 Gd1 Cl2 140.82(3) . . ?
Cl3 Gd1 Cl2 86.84(3) . . ?
Cl1 Gd1 Cl2 73.95(3) . . ?
Cl2 Gd1 Cl2 71.34(3) 2_656 . ?
Cl1 Gd1 Cl2 146.385(14) 2_666 . ?
Gd1 Cl1 Gd1 107.45(3) . 2_666 ?
Gd1 Cl2 Gd1 108.66(3) 2_656 . ?
C13 O1 C10 107.29(12) . . ?
C13 O1 Gd1 116.51(9) . . ?
C10 O1 Gd1 135.00(10) . . ?
C20 O2 C23 108.65(11) . . ?
C20 O2 Gd1 121.18(9) . . ?
C23 O2 Gd1 125.03(9) . . ?
O1 C10 C11 106.58(13) . . ?
O1 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 104.37(13) . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 C11 102.61(14) . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
O1 C13 C12 103.56(14) . . ?
O1 C13 H13A 111.0 . . ?
C12 C13 H13A 111.0 . . ?
O1 C13 H13B 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
O2 C20 C21 105.73(13) . . ?
O2 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
O2 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 101.98(13) . . ?
C20 C21 H21A 111.4 . . ?
C22 C21 H21A 111.4 . . ?
C20 C21 H21B 111.4 . . ?
C22 C21 H21B 111.4 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 101.76(13) . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22B 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
O2 C23 C22 105.03(13) . . ?
O2 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
O2 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?

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
C13 O1 C10 C11 17.08(18) . . . . ?
Gd1 O1 C10 C11 -149.40(11) . . . . ?
O1 C10 C11 C12 7.92(18) . . . . ?
C10 C11 C12 C13 -28.67(18) . . . . ?
C10 O1 C13 C12 -35.54(17) . . . . ?
Gd1 O1 C13 C12 133.82(11) . . . . ?
C11 C12 C13 O1 39.40(17) . . . . ?
C23 O2 C20 C21 9.62(16) . . . . ?
Gd1 O2 C20 C21 165.47(10) . . . . ?
O2 C20 C21 C22 -31.27(16) . . . . ?
C20 C21 C22 C23 40.49(16) . . . . ?
C20 O2 C23 C22 16.41(16) . . . . ?
Gd1 O2 C23 C22 -138.28(10) . . . . ?
C21 C22 C23 O2 -35.35(15) . . . . ?

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
C10 H10B Cl1 0.99 2.82 3.501(2) 127.0 2_666 yes

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd-tetranuclear
_database_code_depnum_ccdc_archive 'CCDC 2402798'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Gd-tetranuclear     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: Reflections at low theta value which might been wholly or
partially hidden behind the beam-stop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[{(thf)2Cl2Gd(Cl)2(O2)Gd(thf)3}2].3thf'
_chemical_formula_moiety         'C40 H80 Cl8 Gd4 O14, 3(C4 H8 O)'
_chemical_formula_sum            'C52 H104 Cl8 Gd4 O17'
_chemical_formula_weight         1913.95

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   13.2553(11)
_cell_length_b                   10.9651(9)
_cell_length_c                   24.264(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.715(4)
_cell_angle_gamma                90
_cell_volume                     3494.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      30.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    4.111
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            250280
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.616
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8011
_reflns_number_gt                7290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 (2015)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+9.0321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8011
_refine_ls_number_parameters     377
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.38787(2) 0.34568(2) 0.37711(2) 0.01114(4) Uani 1 1 d . . . . .
Gd2 Gd 0.61835(2) 0.50594(2) 0.47271(2) 0.01009(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42648(6) 0.11397(6) 0.40486(3) 0.02059(15) Uani 1 1 d . . . . .
Cl2 Cl 0.23575(5) 0.37726(7) 0.44808(3) 0.01653(14) Uani 1 1 d . . . . .
Cl3 Cl 0.32470(6) 0.54106(7) 0.31615(3) 0.02086(15) Uani 1 1 d . . . . .
Cl4 Cl 0.59390(5) 0.38925(7) 0.36852(3) 0.01628(14) Uani 1 1 d . . . . .
O1 O 0.22969(16) 0.2511(2) 0.33030(9) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.41788(17) 0.2754(2) 0.28326(8) 0.0194(4) Uani 1 1 d . . . . .
O3 O 0.69861(16) 0.31777(18) 0.50750(9) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.60345(16) 0.69664(18) 0.42361(8) 0.0165(4) Uani 1 1 d . . . . .
O5 O 0.78267(16) 0.52038(19) 0.43213(9) 0.0196(5) Uani 1 1 d . . . . .
O8 O 0.44210(15) 0.50133(17) 0.44001(8) 0.0127(4) Uani 1 1 d . . . . .
O9 O 0.47151(15) 0.37873(17) 0.46730(8) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.1798(2) 0.1468(3) 0.35081(15) 0.0251(7) Uani 1 1 d . . . . .
H1A H 0.200299 0.136504 0.391304 0.030 Uiso 1 1 calc R U . . .
H1B H 0.196751 0.071431 0.331554 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0681(3) 0.1751(4) 0.33827(16) 0.0347(9) Uani 1 1 d . . . . .
H2A H 0.045412 0.227553 0.367428 0.042 Uiso 1 1 calc R U . . .
H2B H 0.026976 0.099435 0.334973 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0606(3) 0.2416(5) 0.28308(16) 0.0395(10) Uani 1 1 d . . . . .
H3A H 0.043856 0.184140 0.251695 0.047 Uiso 1 1 calc R U . . .
H3B H 0.007516 0.305630 0.280716 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1645(3) 0.2972(3) 0.28206(16) 0.0325(8) Uani 1 1 d . . . . .
H4A H 0.191858 0.273893 0.247528 0.039 Uiso 1 1 calc R U . . .
H4B H 0.160430 0.387309 0.283606 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4231(3) 0.1498(3) 0.26605(14) 0.0275(7) Uani 1 1 d . . . . .
H5A H 0.360315 0.105559 0.271852 0.033 Uiso 1 1 calc R U . . .
H5B H 0.482210 0.108327 0.287429 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4346(3) 0.1543(4) 0.20468(15) 0.0341(9) Uani 1 1 d . . . . .
H6A H 0.476118 0.085115 0.194156 0.041 Uiso 1 1 calc R U . . .
H6B H 0.367428 0.152692 0.181288 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4882(4) 0.2745(4) 0.19911(17) 0.0405(10) Uani 1 1 d . . . . .
H7A H 0.562824 0.265620 0.208607 0.049 Uiso 1 1 calc R U . . .
H7B H 0.472887 0.307190 0.160865 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4457(3) 0.3544(3) 0.23967(14) 0.0293(8) Uani 1 1 d . . . . .
H8A H 0.497148 0.414907 0.255384 0.035 Uiso 1 1 calc R U . . .
H8B H 0.385208 0.398607 0.221380 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6774(3) 0.1979(3) 0.48244(15) 0.0275(7) Uani 1 1 d . . . . .
H9A H 0.711923 0.188909 0.448948 0.033 Uiso 1 1 calc R U . . .
H9B H 0.603238 0.187292 0.471438 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7164(4) 0.1061(3) 0.52509(17) 0.0457(11) Uani 1 1 d . . . . .
H10A H 0.782210 0.072119 0.517305 0.055 Uiso 1 1 calc R U . . .
H10B H 0.667151 0.038443 0.526039 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7294(5) 0.1756(4) 0.57956(18) 0.0580(15) Uani 1 1 d . . . . .
H11A H 0.666544 0.172235 0.597380 0.070 Uiso 1 1 calc R U . . .
H11B H 0.786621 0.142093 0.605595 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7512(3) 0.3017(3) 0.56336(14) 0.0298(8) Uani 1 1 d . . . . .
H12A H 0.725983 0.360838 0.589151 0.036 Uiso 1 1 calc R U . . .
H12B H 0.825354 0.313818 0.564018 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5720(3) 0.7109(3) 0.36378(13) 0.0203(6) Uani 1 1 d . . . . .
H13A H 0.503970 0.674461 0.352793 0.024 Uiso 1 1 calc R U . . .
H13B H 0.621313 0.670772 0.342426 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5692(3) 0.8478(3) 0.35301(13) 0.0234(7) Uani 1 1 d . . . . .
H14A H 0.498551 0.879095 0.349360 0.028 Uiso 1 1 calc R U . . .
H14B H 0.598801 0.867725 0.318754 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6335(3) 0.9011(3) 0.40423(13) 0.0219(7) Uani 1 1 d . . . . .
H15A H 0.706923 0.899011 0.400466 0.026 Uiso 1 1 calc R U . . .
H15B H 0.613290 0.986128 0.411131 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6089(3) 0.8166(3) 0.44970(13) 0.0208(6) Uani 1 1 d . . . . .
H16A H 0.662935 0.819104 0.482071 0.025 Uiso 1 1 calc R U . . .
H16B H 0.543076 0.838597 0.462110 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8494(2) 0.4174(3) 0.42775(15) 0.0246(7) Uani 1 1 d . . . . .
H17A H 0.815964 0.356462 0.401241 0.029 Uiso 1 1 calc R U . . .
H17B H 0.867072 0.377776 0.464446 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9443(3) 0.4675(3) 0.40713(15) 0.0280(8) Uani 1 1 d . . . . .
H18A H 0.937929 0.466447 0.366012 0.034 Uiso 1 1 calc R U . . .
H18B H 1.005760 0.421153 0.422566 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9474(2) 0.5971(3) 0.42943(15) 0.0266(7) Uani 1 1 d . . . . .
H19A H 0.977015 0.599877 0.469089 0.032 Uiso 1 1 calc R U . . .
H19B H 0.986965 0.651330 0.407744 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8357(2) 0.6322(3) 0.42193(13) 0.0208(6) Uani 1 1 d . . . . .
H20A H 0.822584 0.696261 0.448818 0.025 Uiso 1 1 calc R U . . .
H20B H 0.813830 0.662445 0.383749 0.025 Uiso 1 1 calc R U . . .
O6 O 0.7464(3) 0.1768(2) 0.23037(11) 0.0458(8) Uani 1 1 d . . . . .
C21 C 0.7406(3) 0.0461(3) 0.23330(15) 0.0338(9) Uani 1 1 d . . . . .
H21A H 0.773414 0.007976 0.203275 0.041 Uiso 1 1 calc R U . . .
H21B H 0.668738 0.018986 0.229724 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7961(3) 0.0122(3) 0.28949(15) 0.0288(8) Uani 1 1 d . . . . .
H22A H 0.870563 0.008336 0.289018 0.035 Uiso 1 1 calc R U . . .
H22B H 0.771972 -0.066722 0.302601 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7670(3) 0.1182(3) 0.32506(15) 0.0327(8) Uani 1 1 d . . . . .
H23A H 0.699759 0.104442 0.337449 0.039 Uiso 1 1 calc R U . . .
H23B H 0.818628 0.130465 0.358063 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7640(3) 0.2256(3) 0.28559(16) 0.0306(8) Uani 1 1 d . . . . .
H24A H 0.708669 0.282382 0.291893 0.037 Uiso 1 1 calc R U . . .
H24B H 0.829441 0.270437 0.291382 0.037 Uiso 1 1 calc R U . . .
O7 O -0.0546(8) 0.0707(10) 0.4504(4) 0.095(3) Uani 0.5 1 d D . P A -1
C25 C -0.0433(13) -0.0581(12) 0.4544(6) 0.081(4) Uani 0.5 1 d D . P A -1
H25A H 0.009994 -0.084862 0.432101 0.097 Uiso 0.5 1 calc R U P A -1
H25B H -0.108083 -0.097878 0.439013 0.097 Uiso 0.5 1 calc R U P A -1
C26 C -0.0142(16) -0.0968(14) 0.5147(6) 0.055(3) Uani 0.5 1 d D . P A -1
H26A H -0.073329 -0.130148 0.530648 0.067 Uiso 0.5 1 calc R U P A -1
H26B H 0.041272 -0.157925 0.518455 0.067 Uiso 0.5 1 calc R U P A -1
C27 C 0.0210(11) 0.0227(10) 0.5417(5) 0.055(3) Uani 0.5 1 d D . P A -1
H27A H 0.090731 0.015214 0.561859 0.067 Uiso 0.5 1 calc R U P A -1
H27B H -0.025365 0.049466 0.568095 0.067 Uiso 0.5 1 calc R U P A -1
C28 C 0.0186(18) 0.111(2) 0.4939(8) 0.081(4) Uani 0.5 1 d D . P A -1
H28A H 0.000641 0.193880 0.505949 0.097 Uiso 0.5 1 calc R U P A -1
H28B H 0.086330 0.115355 0.481108 0.097 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O8 2.3376(19) . ?
Gd1 O9 2.345(2) . ?
Gd1 O1 2.474(2) . ?
Gd1 O2 2.486(2) . ?
Gd1 Cl1 2.6604(7) . ?
Gd1 Cl3 2.6732(7) . ?
Gd1 Cl4 2.8076(7) . ?
Gd1 Cl2 2.8432(7) . ?
Gd1 Gd2 3.9874(3) . ?
Gd1 Gd2 4.0018(4) 3_666 ?
Gd2 O8 2.364(2) 3_666 ?
Gd2 O8 2.365(2) . ?
Gd2 O9 2.367(2) 3_666 ?
Gd2 O9 2.384(2) . ?
Gd2 O4 2.402(2) . ?
Gd2 O3 2.421(2) . ?
Gd2 O5 2.513(2) . ?
Gd2 Cl4 2.8130(7) . ?
Gd2 Cl2 2.8419(7) 3_666 ?
Gd2 Gd2 3.5682(4) 3_666 ?
O1 C1 1.443(4) . ?
O1 C4 1.449(4) . ?
O2 C5 1.443(4) . ?
O2 C8 1.453(4) . ?
O3 C12 1.449(4) . ?
O3 C9 1.459(4) . ?
O4 C16 1.457(3) . ?
O4 C13 1.464(4) . ?
O5 C17 1.447(4) . ?
O5 C20 1.451(4) . ?
O8 O9 1.526(3) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.484(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.486(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.476(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 C24 1.432(5) . ?
O6 C21 1.438(5) . ?
C21 C22 1.506(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O7 C28 1.406(14) . ?
O7 C25 1.422(14) . ?
C25 C26 1.524(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.51(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
O8 Gd1 O9 38.04(6) . . ?
O8 Gd1 O1 140.63(7) . . ?
O9 Gd1 O1 139.34(7) . . ?
O8 Gd1 O2 138.71(7) . . ?
O9 Gd1 O2 142.09(7) . . ?
O1 Gd1 O2 71.31(7) . . ?
O8 Gd1 Cl1 120.01(5) . . ?
O9 Gd1 Cl1 81.99(5) . . ?
O1 Gd1 Cl1 80.70(5) . . ?
O2 Gd1 Cl1 83.50(5) . . ?
O8 Gd1 Cl3 79.76(5) . . ?
O9 Gd1 Cl3 117.79(5) . . ?
O1 Gd1 Cl3 84.18(5) . . ?
O2 Gd1 Cl3 79.54(5) . . ?
Cl1 Gd1 Cl3 160.17(2) . . ?
O8 Gd1 Cl4 72.98(5) . . ?
O9 Gd1 Cl4 72.56(5) . . ?
O1 Gd1 Cl4 144.09(5) . . ?
O2 Gd1 Cl4 73.02(5) . . ?
Cl1 Gd1 Cl4 91.45(2) . . ?
Cl3 Gd1 Cl4 93.33(2) . . ?
O8 Gd1 Cl2 72.33(5) . . ?
O9 Gd1 Cl2 72.59(5) . . ?
O1 Gd1 Cl2 72.72(5) . . ?
O2 Gd1 Cl2 143.73(5) . . ?
Cl1 Gd1 Cl2 95.22(2) . . ?
Cl3 Gd1 Cl2 92.44(2) . . ?
Cl4 Gd1 Cl2 143.15(2) . . ?
O8 Gd1 Gd2 32.22(5) . . ?
O9 Gd1 Gd2 32.82(5) . . ?
O1 Gd1 Gd2 170.97(5) . . ?
O2 Gd1 Gd2 117.72(5) . . ?
Cl1 Gd1 Gd2 99.630(17) . . ?
Cl3 Gd1 Gd2 97.316(18) . . ?
Cl4 Gd1 Gd2 44.867(15) . . ?
Cl2 Gd1 Gd2 98.296(16) . . ?
O8 Gd1 Gd2 31.87(5) . 3_666 ?
O9 Gd1 Gd2 32.03(5) . 3_666 ?
O1 Gd1 Gd2 117.95(5) . 3_666 ?
O2 Gd1 Gd2 170.23(5) . 3_666 ?
Cl1 Gd1 Gd2 100.638(18) . 3_666 ?
Cl3 Gd1 Gd2 97.748(18) . 3_666 ?
Cl4 Gd1 Gd2 97.909(15) . 3_666 ?
Cl2 Gd1 Gd2 45.245(14) . 3_666 ?
Gd2 Gd1 Gd2 53.055(6) . 3_666 ?
O8 Gd2 O8 82.03(7) 3_666 . ?
O8 Gd2 O9 37.63(6) 3_666 3_666 ?
O8 Gd2 O9 70.22(7) . 3_666 ?
O8 Gd2 O9 69.95(7) 3_666 . ?
O8 Gd2 O9 37.48(6) . . ?
O9 Gd2 O9 82.64(7) 3_666 . ?
O8 Gd2 O4 117.29(7) 3_666 . ?
O8 Gd2 O4 80.82(7) . . ?
O9 Gd2 O4 79.93(7) 3_666 . ?
O9 Gd2 O4 118.03(7) . . ?
O8 Gd2 O3 81.07(7) 3_666 . ?
O8 Gd2 O3 117.83(7) . . ?
O9 Gd2 O3 118.34(7) 3_666 . ?
O9 Gd2 O3 80.67(7) . . ?
O4 Gd2 O3 156.66(7) . . ?
O8 Gd2 O5 140.26(7) 3_666 . ?
O8 Gd2 O5 137.66(7) . . ?
O9 Gd2 O5 137.86(7) 3_666 . ?
O9 Gd2 O5 139.43(7) . . ?
O4 Gd2 O5 76.63(7) . . ?
O3 Gd2 O5 80.03(7) . . ?
O8 Gd2 Cl4 141.05(5) 3_666 . ?
O8 Gd2 Cl4 72.50(5) . . ?
O9 Gd2 Cl4 142.08(5) 3_666 . ?
O9 Gd2 Cl4 71.92(5) . . ?
O4 Gd2 Cl4 87.61(5) . . ?
O3 Gd2 Cl4 85.30(5) . . ?
O5 Gd2 Cl4 71.21(5) . . ?
O8 Gd2 Cl2 72.01(5) 3_666 3_666 ?
O8 Gd2 Cl2 142.04(5) . 3_666 ?
O9 Gd2 Cl2 72.32(5) 3_666 3_666 ?
O9 Gd2 Cl2 141.02(5) . 3_666 ?
O4 Gd2 Cl2 86.92(5) . 3_666 ?
O3 Gd2 Cl2 85.47(5) . 3_666 ?
O5 Gd2 Cl2 71.92(5) . 3_666 ?
Cl4 Gd2 Cl2 143.00(2) . 3_666 ?
O8 Gd2 Gd2 41.02(5) 3_666 3_666 ?
O8 Gd2 Gd2 41.01(5) . 3_666 ?
O9 Gd2 Gd2 41.50(5) 3_666 3_666 ?
O9 Gd2 Gd2 41.14(5) . 3_666 ?
O4 Gd2 Gd2 101.42(5) . 3_666 ?
O3 Gd2 Gd2 101.92(5) . 3_666 ?
O5 Gd2 Gd2 178.00(5) . 3_666 ?
Cl4 Gd2 Gd2 108.423(16) . 3_666 ?
Cl2 Gd2 Gd2 108.532(16) 3_666 3_666 ?
O8 Gd2 Gd1 100.42(5) 3_666 . ?
O8 Gd2 Gd1 31.80(5) . . ?
O9 Gd2 Gd1 100.58(5) 3_666 . ?
O9 Gd2 Gd1 32.21(5) . . ?
O4 Gd2 Gd1 95.14(5) . . ?
O3 Gd2 Gd1 95.38(5) . . ?
O5 Gd2 Gd1 115.89(5) . . ?
Cl4 Gd2 Gd1 44.758(15) . . ?
Cl2 Gd2 Gd1 172.186(15) 3_666 . ?
Gd2 Gd2 Gd1 63.680(7) 3_666 . ?
O8 Gd2 Gd1 31.47(5) 3_666 3_666 ?
O8 Gd2 Gd1 100.02(5) . 3_666 ?
O9 Gd2 Gd1 31.70(5) 3_666 3_666 ?
O9 Gd2 Gd1 99.88(5) . 3_666 ?
O4 Gd2 Gd1 95.01(5) . 3_666 ?
O3 Gd2 Gd1 95.21(5) . 3_666 ?
O5 Gd2 Gd1 117.13(5) . 3_666 ?
Cl4 Gd2 Gd1 171.618(15) . 3_666 ?
Cl2 Gd2 Gd1 45.272(15) 3_666 3_666 ?
Gd2 Gd2 Gd1 63.265(6) 3_666 3_666 ?
Gd1 Gd2 Gd1 126.945(6) . 3_666 ?
Gd2 Cl2 Gd1 89.48(2) 3_666 . ?
Gd1 Cl4 Gd2 90.38(2) . . ?
C1 O1 C4 107.7(2) . . ?
C1 O1 Gd1 124.96(18) . . ?
C4 O1 Gd1 126.94(19) . . ?
C5 O2 C8 109.4(2) . . ?
C5 O2 Gd1 125.49(18) . . ?
C8 O2 Gd1 124.72(18) . . ?
C12 O3 C9 108.8(2) . . ?
C12 O3 Gd2 124.30(18) . . ?
C9 O3 Gd2 124.82(18) . . ?
C16 O4 C13 109.0(2) . . ?
C16 O4 Gd2 125.06(16) . . ?
C13 O4 Gd2 125.35(16) . . ?
C17 O5 C20 109.4(2) . . ?
C17 O5 Gd2 123.38(18) . . ?
C20 O5 Gd2 125.83(17) . . ?
O9 O8 Gd1 71.24(10) . . ?
O9 O8 Gd2 71.29(10) . 3_666 ?
Gd1 O8 Gd2 116.67(8) . 3_666 ?
O9 O8 Gd2 71.94(10) . . ?
Gd1 O8 Gd2 115.98(8) . . ?
Gd2 O8 Gd2 97.97(7) 3_666 . ?
O8 O9 Gd1 70.73(10) . . ?
O8 O9 Gd2 71.08(10) . 3_666 ?
Gd1 O9 Gd2 116.27(8) . 3_666 ?
O8 O9 Gd2 70.58(10) . . ?
Gd1 O9 Gd2 114.97(8) . . ?
Gd2 O9 Gd2 97.36(7) 3_666 . ?
O1 C1 C2 104.5(3) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 103.0(3) . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C4 C3 C2 104.8(3) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
O1 C4 C3 107.0(3) . . ?
O1 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
O1 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
O2 C5 C6 105.6(3) . . ?
O2 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O2 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C5 103.1(3) . . ?
C7 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 103.4(3) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
O2 C8 C7 106.7(3) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 C10 106.9(3) . . ?
O3 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 C11 104.7(3) . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C12 C11 C10 104.0(3) . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C10 C11 H11B 110.9 . . ?
H11A C11 H11B 109.0 . . ?
O3 C12 C11 106.0(3) . . ?
O3 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O3 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C14 105.8(2) . . ?
O4 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O4 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 103.9(3) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 102.0(3) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
O4 C16 C15 103.9(2) . . ?
O4 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
O4 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
O5 C17 C18 106.5(3) . . ?
O5 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O5 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 101.8(3) . . ?
C17 C18 H18A 111.4 . . ?
C19 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C19 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
C20 C19 C18 102.5(3) . . ?
C20 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O5 C20 C19 104.6(3) . . ?
O5 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O5 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C24 O6 C21 109.2(3) . . ?
O6 C21 C22 105.5(3) . . ?
O6 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O6 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 101.2(3) . . ?
C21 C22 H22A 111.5 . . ?
C23 C22 H22A 111.5 . . ?
C21 C22 H22B 111.5 . . ?
C23 C22 H22B 111.5 . . ?
H22A C22 H22B 109.3 . . ?
C24 C23 C22 102.8(3) . . ?
C24 C23 H23A 111.2 . . ?
C22 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
O6 C24 C23 106.7(3) . . ?
O6 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O6 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C28 O7 C25 102.0(15) . . ?
O7 C25 C26 110.6(13) . . ?
O7 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 101.5(12) . . ?
C27 C26 H26A 111.5 . . ?
C25 C26 H26A 111.5 . . ?
C27 C26 H26B 111.5 . . ?
C25 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
C26 C27 C28 104.6(11) . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
O7 C28 C27 108.3(15) . . ?
O7 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O7 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?

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
Gd2 O8 O9 Gd1 127.99(6) 3_666 . . . ?
Gd2 O8 O9 Gd1 -126.68(6) . . . . ?
Gd1 O8 O9 Gd2 -127.99(6) . . . 3_666 ?
Gd2 O8 O9 Gd2 105.33(6) . . . 3_666 ?
Gd1 O8 O9 Gd2 126.68(6) . . . . ?
Gd2 O8 O9 Gd2 -105.33(6) 3_666 . . . ?
C4 O1 C1 C2 -32.7(3) . . . . ?
Gd1 O1 C1 C2 140.7(2) . . . . ?
O1 C1 C2 C3 36.0(4) . . . . ?
C1 C2 C3 C4 -25.9(4) . . . . ?
C1 O1 C4 C3 15.9(4) . . . . ?
Gd1 O1 C4 C3 -157.3(2) . . . . ?
C2 C3 C4 O1 7.0(4) . . . . ?
C8 O2 C5 C6 -11.3(4) . . . . ?
Gd1 O2 C5 C6 175.9(2) . . . . ?
O2 C5 C6 C7 28.4(4) . . . . ?
C5 C6 C7 C8 -34.5(4) . . . . ?
C5 O2 C8 C7 -10.8(4) . . . . ?
Gd1 O2 C8 C7 162.0(2) . . . . ?
C6 C7 C8 O2 28.4(4) . . . . ?
C12 O3 C9 C10 1.3(4) . . . . ?
Gd2 O3 C9 C10 -162.7(3) . . . . ?
O3 C9 C10 C11 17.3(5) . . . . ?
C9 C10 C11 C12 -29.1(5) . . . . ?
C9 O3 C12 C11 -20.0(4) . . . . ?
Gd2 O3 C12 C11 144.1(3) . . . . ?
C10 C11 C12 O3 30.2(5) . . . . ?
C16 O4 C13 C14 6.0(3) . . . . ?
Gd2 O4 C13 C14 177.27(19) . . . . ?
O4 C13 C14 C15 18.6(3) . . . . ?
C13 C14 C15 C16 -35.0(3) . . . . ?
C13 O4 C16 C15 -28.4(3) . . . . ?
Gd2 O4 C16 C15 160.25(19) . . . . ?
C14 C15 C16 O4 38.9(3) . . . . ?
C20 O5 C17 C18 -6.8(3) . . . . ?
Gd2 O5 C17 C18 -173.94(19) . . . . ?
O5 C17 C18 C19 28.2(3) . . . . ?
C17 C18 C19 C20 -38.2(3) . . . . ?
C17 O5 C20 C19 -17.7(3) . . . . ?
Gd2 O5 C20 C19 149.0(2) . . . . ?
C18 C19 C20 O5 35.0(3) . . . . ?
C24 O6 C21 C22 -22.4(4) . . . . ?
O6 C21 C22 C23 36.2(4) . . . . ?
C21 C22 C23 C24 -35.9(4) . . . . ?
C21 O6 C24 C23 -1.2(4) . . . . ?
C22 C23 C24 O6 23.8(4) . . . . ?
C28 O7 C25 C26 33.1(15) . . . . ?
O7 C25 C26 C27 -17(2) . . . . ?
C25 C26 C27 C28 -6(3) . . . . ?
C25 O7 C28 C27 -36.4(19) . . . . ?
C26 C27 C28 O7 27(3) . . . . ?

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
C4 H4B Cl3 0.99 2.78 3.445(4) 124.7 . yes
C7 H7A O6 0.99 2.61 3.570(6) 163.7 . yes
C9 H9B Cl1 0.99 2.78 3.711(4) 156.8 . yes
C10 H10B Cl1 0.99 2.78 3.628(5) 144.5 3_656 yes
C12 H12A Cl3 0.99 2.70 3.650(4) 160.4 3_666 yes
C13 H13A Cl3 0.99 2.83 3.813(3) 171.7 . yes
C15 H15B Cl1 0.99 2.83 3.604(4) 135.3 1_565 yes
C24 H24A Cl4 0.99 2.81 3.684(4) 147.4 . yes

_refine_diff_density_max         1.039
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.106

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy_ionic
_database_code_depnum_ccdc_archive 'CCDC 2402803'
loop_
_audit_author_name
_audit_author_address
'Francielli Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Dy(C4H8O)5Cl2][Dy(C4H8O)2Cl4]'
_chemical_formula_moiety         'C20 H40 Cl2 Dy O5, C8 H16 Cl4 Dy O2'
_chemical_formula_sum            'C28 H56 Cl6 Dy2 O7'
_chemical_formula_weight         1042.42

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'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.5509(10)
_cell_length_b                   11.3841(9)
_cell_length_c                   26.6104(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.812(2)
_cell_angle_gamma                90
_cell_volume                     3793.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      30.37

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    4.371
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.727
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_process_details   
;
Absorption correction by Gaussian quadrature, 
implemented in PLATON, by method of: Coppens, Leiserowitz & Rabinovic, 
Acta Cryst(1965) 18, 1035.
;
_exptl_absorpt_special_details   'Gaussian from crystal shape'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            108251
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3533
_reflns_number_gt                3331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruke SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+43.8794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     198
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.500000 0.58569(3) 0.750000 0.01289(8) Uani 1 2 d S T P C .
Dy2 Dy 0.250000 0.750000 1.000000 0.01662(9) Uani 1 2 d S . P E .
Cl1 Cl 0.68533(9) 0.59057(11) 0.79805(4) 0.0248(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17581(10) 0.69005(12) 0.90886(4) 0.0264(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44680(9) 0.71593(11) 0.97814(4) 0.0225(2) Uani 1 1 d . . . . .
O1 O 0.4605(2) 0.7549(3) 0.79843(12) 0.0161(6) Uani 1 1 d . . . . .
O2 O 0.5899(2) 0.5203(3) 0.67918(12) 0.0192(7) Uani 1 1 d . . . . .
O3 O 0.500000 0.3758(4) 0.750000 0.0202(10) Uani 1 2 d S T P . .
O4 O 0.2622(3) 0.9465(3) 0.97545(13) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.5403(4) 0.8429(5) 0.8158(2) 0.0323(13) Uani 1 1 d D . . . .
H10A H 0.543991 0.906693 0.790655 0.039 Uiso 1 1 calc R U . A 1
H10B H 0.611718 0.806421 0.821029 0.039 Uiso 1 1 calc R U . A 1
C11A C 0.5044(6) 0.8903(7) 0.8644(3) 0.0255(12) Uani 0.685(9) 1 d D . P B 1
H11A H 0.531245 0.970870 0.871281 0.031 Uiso 0.685(9) 1 calc R U P B 1
H11B H 0.525771 0.838579 0.893270 0.031 Uiso 0.685(9) 1 calc R U P B 1
C12A C 0.3857(8) 0.8881(11) 0.8519(4) 0.0255(12) Uani 0.685(9) 1 d D . P B 1
H12A H 0.361619 0.966737 0.839929 0.031 Uiso 0.685(9) 1 calc R U P B 1
H12B H 0.348619 0.869352 0.882565 0.031 Uiso 0.685(9) 1 calc R U P B 1
C11B C 0.4677(12) 0.9277(13) 0.8401(6) 0.0255(12) Uani 0.315(9) 1 d D . P B 2
H11C H 0.451481 0.993542 0.816582 0.031 Uiso 0.315(9) 1 calc R U P B 2
H11D H 0.506364 0.960541 0.870605 0.031 Uiso 0.315(9) 1 calc R U P B 2
C12B C 0.3635(19) 0.876(2) 0.8551(9) 0.0255(12) Uani 0.315(9) 1 d D . P B 2
H12C H 0.370237 0.833304 0.887639 0.031 Uiso 0.315(9) 1 calc R U P B 2
H12D H 0.304611 0.933642 0.854811 0.031 Uiso 0.315(9) 1 calc R U P B 2
C13 C 0.3567(4) 0.7979(5) 0.81165(18) 0.0274(11) Uani 1 1 d D . . . .
H13A H 0.313203 0.733816 0.824902 0.033 Uiso 1 1 calc R U . B 1
H13B H 0.316907 0.834161 0.782249 0.033 Uiso 1 1 calc R U . B 1
C20 C 0.5603(4) 0.5484(5) 0.62675(18) 0.0254(11) Uani 1 1 d . . . C 1
H20A H 0.599522 0.618505 0.615896 0.030 Uiso 1 1 calc R U . C 1
H20B H 0.482680 0.563339 0.621542 0.030 Uiso 1 1 calc R U . C 1
C21 C 0.5918(4) 0.4407(5) 0.59829(19) 0.0263(11) Uani 1 1 d . . . C 1
H21A H 0.606333 0.460475 0.563168 0.032 Uiso 1 1 calc R U . C 1
H21B H 0.535121 0.380135 0.597904 0.032 Uiso 1 1 calc R U . C 1
C22 C 0.6929(4) 0.3986(5) 0.6279(2) 0.0319(12) Uani 1 1 d . . . C 1
H22A H 0.694503 0.311771 0.629842 0.038 Uiso 1 1 calc R U . C 1
H22B H 0.757366 0.425907 0.611776 0.038 Uiso 1 1 calc R U . C 1
C23 C 0.6879(4) 0.4520(5) 0.67986(19) 0.0262(11) Uani 1 1 d . . . C 1
H23A H 0.687292 0.389455 0.705694 0.031 Uiso 1 1 calc R U . C 1
H23B H 0.750566 0.503152 0.687731 0.031 Uiso 1 1 calc R U . C 1
C30 C 0.4524(5) 0.3015(5) 0.7095(2) 0.0314(12) Uani 1 1 d . . . D 1
H30A H 0.496025 0.302879 0.679897 0.038 Uiso 1 1 calc R U . D 1
H30B H 0.379134 0.328152 0.699065 0.038 Uiso 1 1 calc R U . D 1
C31 C 0.4507(7) 0.1812(5) 0.7319(3) 0.063(2) Uani 1 1 d . . . D 1
H31A H 0.455333 0.119961 0.705778 0.075 Uiso 1 1 calc R U . D 1
H31B H 0.385173 0.168508 0.749992 0.075 Uiso 1 1 calc R U . D 1
C40 C 0.3558(4) 1.0214(5) 0.9837(2) 0.0350(13) Uani 1 1 d . . . E 1
H40A H 0.421637 0.978004 0.976804 0.042 Uiso 1 1 calc R U . E 1
H40B H 0.362458 1.050641 1.018783 0.042 Uiso 1 1 calc R U . E 1
C41 C 0.3371(4) 1.1214(5) 0.9472(2) 0.0280(11) Uani 1 1 d . . . E 1
H41A H 0.362781 1.101763 0.913809 0.034 Uiso 1 1 calc R U . E 1
H41B H 0.372967 1.193966 0.959925 0.034 Uiso 1 1 calc R U . E 1
C42 C 0.2173(4) 1.1346(5) 0.9444(2) 0.0262(11) Uani 1 1 d . . . E 1
H42A H 0.194090 1.180761 0.973298 0.031 Uiso 1 1 calc R U . E 1
H42B H 0.191095 1.173501 0.912710 0.031 Uiso 1 1 calc R U . E 1
C43 C 0.1781(4) 1.0105(4) 0.94637(19) 0.0218(10) Uani 1 1 d . . . E 1
H43A H 0.109997 1.006565 0.963075 0.026 Uiso 1 1 calc R U . E 1
H43B H 0.166763 0.977504 0.912009 0.026 Uiso 1 1 calc R U . E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 O2 2.379(3) . ?
Dy1 O2 2.379(3) 2_656 ?
Dy1 O1 2.388(3) . ?
Dy1 O1 2.388(3) 2_656 ?
Dy1 O3 2.390(5) . ?
Dy1 Cl1 2.5794(11) . ?
Dy1 Cl1 2.5794(11) 2_656 ?
Dy2 O4 2.338(3) . ?
Dy2 O4 2.338(3) 7_567 ?
Dy2 Cl3 2.6039(11) . ?
Dy2 Cl3 2.6040(11) 7_567 ?
Dy2 Cl2 2.6296(12) 7_567 ?
Dy2 Cl2 2.6296(12) . ?
O1 C13 1.457(6) . ?
O1 C10 1.469(6) . ?
O2 C23 1.455(6) . ?
O2 C20 1.455(6) . ?
O3 C30 1.465(6) 2_656 ?
O3 C30 1.465(6) . ?
O4 C40 1.457(6) . ?
O4 C43 1.461(5) . ?
C10 C11A 1.498(8) . ?
C10 C11B 1.503(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A C12A 1.506(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13 1.510(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11B C12B 1.513(17) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13 1.454(16) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 C21 1.508(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 C31 1.494(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C31 1.516(14) 2_656 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C40 C41 1.504(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.498(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O2 Dy1 O2 143.53(16) . 2_656 ?
O2 Dy1 O1 143.74(11) . . ?
O2 Dy1 O1 72.45(11) 2_656 . ?
O2 Dy1 O1 72.45(11) . 2_656 ?
O2 Dy1 O1 143.74(11) 2_656 2_656 ?
O1 Dy1 O1 72.46(15) . 2_656 ?
O2 Dy1 O3 71.77(8) . . ?
O2 Dy1 O3 71.77(8) 2_656 . ?
O1 Dy1 O3 143.77(7) . . ?
O1 Dy1 O3 143.77(7) 2_656 . ?
O2 Dy1 Cl1 86.56(8) . . ?
O2 Dy1 Cl1 94.21(8) 2_656 . ?
O1 Dy1 Cl1 85.86(8) . . ?
O1 Dy1 Cl1 92.14(8) 2_656 . ?
O3 Dy1 Cl1 91.23(3) . . ?
O2 Dy1 Cl1 94.21(8) . 2_656 ?
O2 Dy1 Cl1 86.57(8) 2_656 2_656 ?
O1 Dy1 Cl1 92.15(8) . 2_656 ?
O1 Dy1 Cl1 85.86(8) 2_656 2_656 ?
O3 Dy1 Cl1 91.23(3) . 2_656 ?
Cl1 Dy1 Cl1 177.53(6) . 2_656 ?
O4 Dy2 O4 180.0 . 7_567 ?
O4 Dy2 Cl3 89.98(9) . . ?
O4 Dy2 Cl3 90.02(9) 7_567 . ?
O4 Dy2 Cl3 90.02(9) . 7_567 ?
O4 Dy2 Cl3 89.98(9) 7_567 7_567 ?
Cl3 Dy2 Cl3 180.0 . 7_567 ?
O4 Dy2 Cl2 89.06(9) . 7_567 ?
O4 Dy2 Cl2 90.94(9) 7_567 7_567 ?
Cl3 Dy2 Cl2 87.80(4) . 7_567 ?
Cl3 Dy2 Cl2 92.20(4) 7_567 7_567 ?
O4 Dy2 Cl2 90.94(9) . . ?
O4 Dy2 Cl2 89.06(9) 7_567 . ?
Cl3 Dy2 Cl2 92.20(4) . . ?
Cl3 Dy2 Cl2 87.81(4) 7_567 . ?
Cl2 Dy2 Cl2 180.0 7_567 . ?
C13 O1 C10 107.2(3) . . ?
C13 O1 Dy1 128.5(3) . . ?
C10 O1 Dy1 123.9(3) . . ?
C23 O2 C20 106.9(3) . . ?
C23 O2 Dy1 127.0(3) . . ?
C20 O2 Dy1 125.9(3) . . ?
C30 O3 C30 109.5(5) 2_656 . ?
C30 O3 Dy1 125.3(3) 2_656 . ?
C30 O3 Dy1 125.3(3) . . ?
C40 O4 C43 109.5(4) . . ?
C40 O4 Dy2 125.8(3) . . ?
C43 O4 Dy2 124.5(3) . . ?
O1 C10 C11A 106.2(5) . . ?
O1 C10 C11B 98.8(7) . . ?
O1 C10 H10A 110.5 . . ?
C11A C10 H10A 110.5 . . ?
O1 C10 H10B 110.5 . . ?
C11A C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11A C12A 98.7(6) . . ?
C10 C11A H11A 112.0 . . ?
C12A C11A H11A 112.0 . . ?
C10 C11A H11B 112.0 . . ?
C12A C11A H11B 112.0 . . ?
H11A C11A H11B 109.7 . . ?
C11A C12A C13 110.9(7) . . ?
C11A C12A H12A 109.5 . . ?
C13 C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C13 C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C10 C11B C12B 115.0(14) . . ?
C10 C11B H11C 108.5 . . ?
C12B C11B H11C 108.5 . . ?
C10 C11B H11D 108.5 . . ?
C12B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
C13 C12B C11B 92.0(11) . . ?
C13 C12B H12C 113.3 . . ?
C11B C12B H12C 113.3 . . ?
C13 C12B H12D 113.3 . . ?
C11B C12B H12D 113.3 . . ?
H12C C12B H12D 110.6 . . ?
C12B C13 O1 113.0(11) . . ?
O1 C13 C12A 102.9(5) . . ?
O1 C13 H13A 111.2 . . ?
C12A C13 H13A 111.2 . . ?
O1 C13 H13B 111.2 . . ?
C12A C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
O2 C20 C21 104.1(4) . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 C22 103.5(4) . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
C23 C22 C21 105.1(4) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O2 C23 C22 106.8(4) . . ?
O2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O3 C30 C31 104.6(5) . . ?
O3 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C31 102.7(5) . 2_656 ?
C30 C31 H31A 111.2 . . ?
C31 C31 H31A 111.2 2_656 . ?
C30 C31 H31B 111.2 . . ?
C31 C31 H31B 111.2 2_656 . ?
H31A C31 H31B 109.1 . . ?
O4 C40 C41 104.8(4) . . ?
O4 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O4 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C40 C41 C42 102.7(4) . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
C43 C42 C41 103.5(4) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
O4 C43 C42 105.1(4) . . ?
O4 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O4 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?

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
C13 O1 C10 C11A 36.5(6) . . . . ?
Dy1 O1 C10 C11A -149.3(4) . . . . ?
C13 O1 C10 C11B 2.4(8) . . . . ?
Dy1 O1 C10 C11B 176.6(7) . . . . ?
O1 C10 C11A C12A -36.1(8) . . . . ?
C10 C11A C12A C13 24.7(10) . . . . ?
O1 C10 C11B C12B 21.8(18) . . . . ?
C10 C11B C12B C13 -35(2) . . . . ?
C11B C12B C13 O1 36(2) . . . . ?
C10 O1 C13 C12B -26.9(14) . . . . ?
Dy1 O1 C13 C12B 159.3(13) . . . . ?
C10 O1 C13 C12A -19.1(7) . . . . ?
Dy1 O1 C13 C12A 167.1(6) . . . . ?
C11A C12A C13 O1 -4.3(10) . . . . ?
C23 O2 C20 C21 36.2(5) . . . . ?
Dy1 O2 C20 C21 -147.6(3) . . . . ?
O2 C20 C21 C22 -35.2(5) . . . . ?
C20 C21 C22 C23 21.5(6) . . . . ?
C20 O2 C23 C22 -22.3(5) . . . . ?
Dy1 O2 C23 C22 161.5(3) . . . . ?
C21 C22 C23 O2 -0.3(6) . . . . ?
C30 O3 C30 C31 12.6(4) 2_656 . . . ?
Dy1 O3 C30 C31 -167.4(4) . . . . ?
O3 C30 C31 C31 -32.3(10) . . . 2_656 ?
C43 O4 C40 C41 -14.7(6) . . . . ?
Dy2 O4 C40 C41 161.6(3) . . . . ?
O4 C40 C41 C42 32.4(6) . . . . ?
C40 C41 C42 C43 -37.9(5) . . . . ?
C40 O4 C43 C42 -9.2(5) . . . . ?
Dy2 O4 C43 C42 174.4(3) . . . . ?
C41 C42 C43 O4 29.3(5) . . . . ?

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
C10 H10B^a Cl1 0.99 2.71 3.450(5) 131.9 . yes
C12A^a H12A^a Cl1 0.99 2.79 3.634(15) 143.3 3_455 yes
C12B^b H12D^b Cl1 0.99 2.72 3.58(4) 145.5 3_455 yes
C20^a H20A^a Cl3 0.99 2.76 3.377(5) 120.6 2_656 yes

_refine_diff_density_max         1.016
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.125

