# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_Dy5Cr2
_audit_block_doi                 10.5517/ccdc.csd.cc23y8gt
_database_code_depnum_ccdc_archive 'CCDC 1964546'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.9b03308 2020
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H42 Cr2 Dy5 O41, 2(Cl O4)'
_chemical_formula_sum            'C22 H114 Cl7 Cr2 Dy5 O90'
_chemical_formula_weight         2983.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3983(8)
_cell_length_b                   23.5501(12)
_cell_length_c                   18.7638(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8571.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14130
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.194
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.0144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5852
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31347
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         3.754
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5105
_reflns_number_total             7705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H12 of O12, H13 of O13, H11 of O11, H9 of O9
 At 1.5 times of:
  All C(H,H,H) groups, H10 of O10
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C0AA(H0AA,H0AB)
3.c Aromatic/amide H refined with riding coordinates:
 O9(H9)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5000 0.41845(4) 0.7500 0.0143(2) Uani 1 2 d S T P . .
Dy2 Dy 0.55498(3) 0.27226(3) 0.66159(3) 0.01359(18) Uani 1 1 d . . . . .
Dy3 Dy 0.66113(4) 0.17378(3) 0.48181(4) 0.0181(2) Uani 1 1 d . . . . .
Cr1 Cr 0.61306(9) 0.31846(7) 0.82362(9) 0.0124(4) Uani 1 1 d . . . . .
O1 O 0.5986(4) 0.4551(4) 0.8049(4) 0.0234(19) Uani 1 1 d . . . . .
O1W O 0.4395(4) 0.4482(4) 0.8565(4) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.6639(4) 0.3870(3) 0.8540(4) 0.0192(18) Uani 1 1 d . . . . .
O2W O 0.5000 0.5206(5) 0.7500 0.027(3) Uani 1 2 d S T P . .
O3 O 0.6708(4) 0.2452(4) 0.6935(4) 0.026(2) Uani 1 1 d . . . . .
O3W O 0.5513(5) 0.1711(4) 0.6625(4) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.7025(4) 0.2839(4) 0.7973(4) 0.0198(19) Uani 1 1 d . . . . .
O4W O 0.7015(5) 0.1632(4) 0.5999(5) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.6263(4) 0.2833(3) 0.9202(4) 0.0162(17) Uani 1 1 d . . . . .
O5W O 0.5420(5) 0.1608(4) 0.4965(5) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.5194(4) 0.2513(4) 0.9382(4) 0.0184(18) Uani 1 1 d . . . . .
O6W O 0.6685(5) 0.1390(5) 0.3624(5) 0.044(3) Uani 1 1 d . . . . .
O7 O 0.6046(4) 0.3406(3) 0.5809(4) 0.0187(18) Uani 1 1 d . . . . .
O7W O 0.7696(4) 0.1298(4) 0.4751(4) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.6262(4) 0.2526(3) 0.5482(4) 0.0146(17) Uani 1 1 d . . . . .
O8W O 0.6410(5) 0.0754(4) 0.4988(6) 0.045(3) Uani 1 1 d . . . . .
O9 O 0.7413(4) 0.2463(3) 0.4595(5) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.7866 0.2338 0.4543 0.029 Uiso 1 1 calc R . . . .
O10 O 0.6122(5) 0.2431(4) 0.4036(5) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.586(8) 0.227(7) 0.364(8) 0.045 Uiso 1 1 d R . . . .
O11 O 0.5577(4) 0.2543(3) 0.7886(4) 0.0156(17) Uani 1 1 d . U . . .
H11 H 0.5766 0.2170 0.8012 0.019 Uiso 1 1 calc R . . . .
O12 O 0.5947(4) 0.3500(3) 0.7296(4) 0.0168(17) Uani 1 1 d . . . . .
H12 H 0.6355 0.3680 0.7086 0.020 Uiso 1 1 calc R . . . .
O13 O 0.5227(4) 0.3504(3) 0.8467(4) 0.0152(17) Uani 1 1 d . . . . .
H13 H 0.5218 0.3683 0.8938 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6522(6) 0.4393(5) 0.8366(6) 0.019(3) Uani 1 1 d . U . . .
C2 C 0.7066(7) 0.4810(6) 0.8517(8) 0.038(4) Uani 1 1 d . . . . .
H2A H 0.7141 0.4831 0.9022 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.6927 0.5176 0.8342 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.7485 0.4696 0.8285 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.7148(7) 0.2535(6) 0.7413(6) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.7845(8) 0.2284(7) 0.7358(7) 0.037(4) Uani 1 1 d . . . . .
H4A H 0.8134 0.2527 0.7076 0.055 Uiso 1 1 calc GR . . . .
H4B H 0.7815 0.1918 0.7136 0.055 Uiso 1 1 calc GR . . . .
H4C H 0.8039 0.2245 0.7826 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.5798(6) 0.2602(5) 0.9582(6) 0.020(3) Uani 1 1 d . . . . .
C6 C 0.6004(7) 0.2409(7) 1.0300(6) 0.030(3) Uani 1 1 d . . . . .
H6A H 0.6194 0.2033 1.0269 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.5608 0.2404 1.0606 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.6344 0.2663 1.0490 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.6300(6) 0.3052(5) 0.5360(6) 0.015(2) Uani 1 1 d . . . . .
C8 C 0.7323(7) 0.3069(5) 0.4524(6) 0.021(3) Uani 1 1 d . . . . .
H8A H 0.7462 0.3184 0.4049 0.026 Uiso 1 1 calc R . . . .
H8B H 0.7620 0.3260 0.4863 0.026 Uiso 1 1 calc R . . . .
C0AA C 0.6098(7) 0.3037(6) 0.4080(6) 0.023(3) Uani 1 1 d . . . . .
H0AA H 0.5630 0.3157 0.4179 0.028 Uiso 1 1 calc R . . . .
H0AB H 0.6233 0.3199 0.3625 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6568(6) 0.3257(5) 0.4652(6) 0.018(3) Uani 1 1 d . . . . .
C11 C 0.6574(8) 0.3904(5) 0.4613(7) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.6111 0.4041 0.4559 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.6845 0.4023 0.4212 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.6769 0.4055 0.5043 0.044 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.93122(17) 0.08132(14) 0.53860(16) 0.0301(7) Uani 1 1 d . . . . .
O14 O 0.9710(6) 0.1128(6) 0.4905(5) 0.056(3) Uani 1 1 d . . . . .
O15 O 0.8974(6) 0.0374(5) 0.5020(7) 0.060(3) Uani 1 1 d . . . . .
O16 O 0.9734(6) 0.0595(5) 0.5936(6) 0.055(3) Uani 1 1 d . . . . .
O17 O 0.8815(6) 0.1198(6) 0.5698(6) 0.063(3) 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
Dy1 Dy2 3.9676(10) 3_656 ?
Dy1 Dy2 3.9676(10) . ?
Dy1 O1 2.338(8) . ?
Dy1 O1 2.338(8) 3_656 ?
Dy1 O1W 2.421(8) 3_656 ?
Dy1 O1W 2.421(8) . ?
Dy1 O2W 2.405(11) . ?
Dy1 O12 2.473(8) . ?
Dy1 O12 2.473(8) 3_656 ?
Dy1 O13 2.461(7) 3_656 ?
Dy1 O13 2.461(7) . ?
Dy2 Cr1 3.4200(18) . ?
Dy2 Cr1 3.4476(19) 3_656 ?
Dy2 O3 2.410(9) . ?
Dy2 O3W 2.383(9) . ?
Dy2 O6 2.414(8) 3_656 ?
Dy2 O7 2.409(8) . ?
Dy2 O8 2.579(7) . ?
Dy2 O11 2.421(8) . ?
Dy2 O11 2.415(7) 3_656 ?
Dy2 O12 2.361(8) . ?
Dy2 O13 2.383(8) 3_656 ?
Dy2 C7 2.876(11) . ?
Dy3 O4W 2.363(8) . ?
Dy3 O5W 2.346(9) . ?
Dy3 O6W 2.389(9) . ?
Dy3 O7W 2.348(8) . ?
Dy3 O8 2.335(8) . ?
Dy3 O8W 2.372(10) . ?
Dy3 O9 2.347(8) . ?
Dy3 O10 2.391(9) . ?
Cr1 Dy2 3.4476(19) 3_656 ?
Cr1 O2 1.976(8) . ?
Cr1 O4 1.979(8) . ?
Cr1 O5 2.009(7) . ?
Cr1 O11 1.967(8) . ?
Cr1 O12 1.948(7) . ?
Cr1 O13 1.955(8) . ?
O1 C1 1.254(14) . ?
O2 C1 1.294(15) . ?
O3 C3 1.253(15) . ?
O4 C3 1.294(15) . ?
O5 C5 1.273(15) . ?
O6 Dy2 2.414(8) 3_656 ?
O6 C5 1.249(14) . ?
O7 C7 1.283(13) . ?
O8 C7 1.262(14) . ?
O9 C8 1.444(14) . ?
O10 C0AA 1.431(16) . ?
O11 Dy2 2.415(7) 3_656 ?
O13 Dy2 2.382(8) 3_656 ?
C1 C2 1.469(17) . ?
C3 C4 1.478(18) . ?
C5 C6 1.476(16) . ?
C7 C10 1.506(16) . ?
C8 C10 1.549(17) . ?
C0AA C10 1.500(17) . ?
C10 C11 1.524(17) . ?
Cl1 O14 1.400(11) . ?
Cl1 O15 1.404(11) . ?
Cl1 O16 1.415(11) . ?
Cl1 O17 1.446(12) . ?

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
Dy2 Dy1 Dy2 59.61(2) 3_656 . ?
O1 Dy1 Dy2 106.5(2) . . ?
O1 Dy1 Dy2 110.8(2) 3_656 . ?
O1 Dy1 Dy2 110.8(2) . 3_656 ?
O1 Dy1 Dy2 106.5(2) 3_656 3_656 ?
O1 Dy1 O1 136.7(4) . 3_656 ?
O1 Dy1 O1W 85.8(3) . . ?
O1 Dy1 O1W 82.0(3) . 3_656 ?
O1 Dy1 O1W 85.8(3) 3_656 3_656 ?
O1 Dy1 O1W 82.0(3) 3_656 . ?
O1 Dy1 O2W 68.3(2) 3_656 . ?
O1 Dy1 O2W 68.3(2) . . ?
O1 Dy1 O12 72.6(3) 3_656 3_656 ?
O1 Dy1 O12 72.6(3) . . ?
O1 Dy1 O12 141.2(3) 3_656 . ?
O1 Dy1 O12 141.2(3) . 3_656 ?
O1 Dy1 O13 135.4(3) 3_656 . ?
O1 Dy1 O13 76.7(3) . . ?
O1 Dy1 O13 135.4(3) . 3_656 ?
O1 Dy1 O13 76.7(3) 3_656 3_656 ?
O1W Dy1 Dy2 136.6(2) . . ?
O1W Dy1 Dy2 136.6(2) 3_656 3_656 ?
O1W Dy1 Dy2 77.0(2) 3_656 . ?
O1W Dy1 Dy2 77.0(2) . 3_656 ?
O1W Dy1 O1W 146.4(4) . 3_656 ?
O1W Dy1 O12 132.6(3) . . ?
O1W Dy1 O12 72.6(3) . 3_656 ?
O1W Dy1 O12 132.6(3) 3_656 3_656 ?
O1W Dy1 O12 72.6(3) 3_656 . ?
O1W Dy1 O13 70.5(3) . . ?
O1W Dy1 O13 70.5(3) 3_656 3_656 ?
O1W Dy1 O13 135.2(3) 3_656 . ?
O1W Dy1 O13 135.2(3) . 3_656 ?
O2W Dy1 Dy2 150.195(11) . 3_656 ?
O2W Dy1 Dy2 150.195(11) . . ?
O2W Dy1 O1W 73.2(2) . . ?
O2W Dy1 O1W 73.2(2) . 3_656 ?
O2W Dy1 O12 130.66(18) . 3_656 ?
O2W Dy1 O12 130.66(18) . . ?
O2W Dy1 O13 130.67(17) . 3_656 ?
O2W Dy1 O13 130.67(17) . . ?
O12 Dy1 Dy2 33.92(17) . . ?
O12 Dy1 Dy2 72.48(18) . 3_656 ?
O12 Dy1 Dy2 72.48(18) 3_656 . ?
O12 Dy1 Dy2 33.92(17) 3_656 3_656 ?
O12 Dy1 O12 98.7(4) 3_656 . ?
O13 Dy1 Dy2 72.21(18) . . ?
O13 Dy1 Dy2 72.22(18) 3_656 3_656 ?
O13 Dy1 Dy2 34.35(18) . 3_656 ?
O13 Dy1 Dy2 34.35(18) 3_656 . ?
O13 Dy1 O12 63.7(2) 3_656 3_656 ?
O13 Dy1 O12 66.0(2) 3_656 . ?
O13 Dy1 O12 66.0(2) . 3_656 ?
O13 Dy1 O12 63.7(2) . . ?
O13 Dy1 O13 98.7(3) . 3_656 ?
Cr1 Dy2 Cr1 98.02(5) . 3_656 ?
O3 Dy2 Cr1 63.65(19) . . ?
O3 Dy2 Cr1 160.81(19) . 3_656 ?
O3 Dy2 O6 134.1(3) . 3_656 ?
O3 Dy2 O8 70.0(3) . . ?
O3 Dy2 O11 134.5(3) . 3_656 ?
O3 Dy2 O11 71.9(3) . . ?
O3 Dy2 C7 78.7(3) . . ?
O3W Dy2 Cr1 106.7(2) . 3_656 ?
O3W Dy2 Cr1 108.8(2) . . ?
O3W Dy2 O3 76.2(3) . . ?
O3W Dy2 O6 77.5(3) . 3_656 ?
O3W Dy2 O7 133.1(3) . . ?
O3W Dy2 O8 80.9(3) . . ?
O3W Dy2 O11 78.2(3) . 3_656 ?
O3W Dy2 O11 79.6(3) . . ?
O3W Dy2 O13 138.9(3) . 3_656 ?
O3W Dy2 C7 106.9(3) . . ?
O6 Dy2 Cr1 64.02(19) 3_656 3_656 ?
O6 Dy2 Cr1 162.02(19) 3_656 . ?
O6 Dy2 O8 69.1(3) 3_656 . ?
O6 Dy2 O11 137.8(3) 3_656 . ?
O6 Dy2 O11 73.9(3) 3_656 3_656 ?
O6 Dy2 C7 73.8(3) 3_656 . ?
O7 Dy2 Cr1 102.38(19) . . ?
O7 Dy2 Cr1 102.57(19) . 3_656 ?
O7 Dy2 O3 87.7(3) . . ?
O7 Dy2 O6 83.5(3) . 3_656 ?
O7 Dy2 O8 52.2(2) . . ?
O7 Dy2 O11 136.6(3) . . ?
O7 Dy2 O11 136.2(3) . 3_656 ?
O7 Dy2 C7 26.2(3) . . ?
O8 Dy2 Cr1 127.90(18) . . ?
O8 Dy2 Cr1 129.00(17) . 3_656 ?
O8 Dy2 C7 26.0(3) . . ?
O11 Dy2 Cr1 89.81(18) . 3_656 ?
O11 Dy2 Cr1 33.72(18) 3_656 3_656 ?
O11 Dy2 Cr1 90.58(18) 3_656 . ?
O11 Dy2 Cr1 34.25(18) . . ?
O11 Dy2 O8 140.3(2) . . ?
O11 Dy2 O8 140.6(3) 3_656 . ?
O11 Dy2 O11 66.9(3) 3_656 . ?
O11 Dy2 C7 147.4(3) . . ?
O11 Dy2 C7 145.3(3) 3_656 . ?
O12 Dy2 Cr1 91.16(19) . 3_656 ?
O12 Dy2 Cr1 33.43(18) . . ?
O12 Dy2 O3 76.5(3) . . ?
O12 Dy2 O3W 141.4(3) . . ?
O12 Dy2 O6 140.5(3) . 3_656 ?
O12 Dy2 O7 72.0(3) . . ?
O12 Dy2 O8 114.2(3) . . ?
O12 Dy2 O11 102.9(3) . 3_656 ?
O12 Dy2 O11 66.2(3) . . ?
O12 Dy2 O13 69.1(3) . 3_656 ?
O12 Dy2 C7 93.9(3) . . ?
O13 Dy2 Cr1 33.25(19) 3_656 3_656 ?
O13 Dy2 Cr1 91.18(18) 3_656 . ?
O13 Dy2 O3 144.1(3) 3_656 . ?
O13 Dy2 O6 74.3(3) 3_656 3_656 ?
O13 Dy2 O7 72.3(3) 3_656 . ?
O13 Dy2 O8 115.1(2) 3_656 . ?
O13 Dy2 O11 65.7(3) 3_656 3_656 ?
O13 Dy2 O11 102.3(3) 3_656 . ?
O13 Dy2 C7 93.3(3) 3_656 . ?
C7 Dy2 Cr1 117.3(2) . 3_656 ?
C7 Dy2 Cr1 118.4(2) . . ?
O4W Dy3 O6W 145.4(3) . . ?
O4W Dy3 O8W 79.9(4) . . ?
O4W Dy3 O10 141.1(3) . . ?
O5W Dy3 O4W 101.7(3) . . ?
O5W Dy3 O6W 97.1(3) . . ?
O5W Dy3 O7W 146.2(3) . . ?
O5W Dy3 O8W 72.2(3) . . ?
O5W Dy3 O9 140.2(3) . . ?
O5W Dy3 O10 76.7(3) . . ?
O6W Dy3 O10 71.5(3) . . ?
O7W Dy3 O4W 73.0(3) . . ?
O7W Dy3 O6W 75.2(3) . . ?
O7W Dy3 O8W 74.0(3) . . ?
O7W Dy3 O10 128.6(3) . . ?
O8 Dy3 O4W 71.3(3) . . ?
O8 Dy3 O5W 75.8(3) . . ?
O8 Dy3 O6W 142.1(3) . . ?
O8 Dy3 O7W 129.7(3) . . ?
O8 Dy3 O8W 131.1(3) . . ?
O8 Dy3 O9 73.1(3) . . ?
O8 Dy3 O10 70.7(3) . . ?
O8W Dy3 O6W 78.6(4) . . ?
O8W Dy3 O10 133.2(4) . . ?
O9 Dy3 O4W 91.4(3) . . ?
O9 Dy3 O6W 92.4(4) . . ?
O9 Dy3 O7W 73.6(3) . . ?
O9 Dy3 O8W 147.5(3) . . ?
O9 Dy3 O10 69.9(3) . . ?
Dy2 Cr1 Dy2 70.10(4) . 3_656 ?
O2 Cr1 Dy2 135.0(2) . 3_656 ?
O2 Cr1 Dy2 132.9(2) . . ?
O2 Cr1 O4 88.3(3) . . ?
O2 Cr1 O5 90.8(3) . . ?
O4 Cr1 Dy2 136.0(3) . 3_656 ?
O4 Cr1 Dy2 86.3(2) . . ?
O4 Cr1 O5 86.8(3) . . ?
O5 Cr1 Dy2 85.3(2) . 3_656 ?
O5 Cr1 Dy2 135.5(2) . . ?
O11 Cr1 Dy2 43.9(2) . . ?
O11 Cr1 Dy2 43.0(2) . 3_656 ?
O11 Cr1 O2 175.3(3) . . ?
O11 Cr1 O4 94.5(3) . . ?
O11 Cr1 O5 93.1(3) . . ?
O12 Cr1 Dy2 41.9(2) . . ?
O12 Cr1 Dy2 91.2(2) . 3_656 ?
O12 Cr1 O2 92.3(3) . . ?
O12 Cr1 O4 95.2(3) . . ?
O12 Cr1 O5 176.4(3) . . ?
O12 Cr1 O11 83.7(3) . . ?
O12 Cr1 O13 83.7(3) . . ?
O13 Cr1 Dy2 91.3(2) . . ?
O13 Cr1 Dy2 41.9(2) . 3_656 ?
O13 Cr1 O2 94.0(3) . . ?
O13 Cr1 O4 177.4(3) . . ?
O13 Cr1 O5 94.2(3) . . ?
O13 Cr1 O11 83.1(3) . . ?
C1 O1 Dy1 141.1(8) . . ?
C1 O2 Cr1 128.1(7) . . ?
C3 O3 Dy2 140.6(8) . . ?
C3 O4 Cr1 126.4(8) . . ?
C5 O5 Cr1 126.3(7) . . ?
C5 O6 Dy2 139.5(8) . 3_656 ?
C7 O7 Dy2 97.7(7) . . ?
Dy3 O8 Dy2 137.6(3) . . ?
C7 O8 Dy2 90.2(7) . . ?
C7 O8 Dy3 131.8(7) . . ?
C8 O9 Dy3 130.9(7) . . ?
C0AA O10 Dy3 131.2(7) . . ?
Dy2 O11 Dy2 109.3(3) 3_656 . ?
Cr1 O11 Dy2 103.3(3) . 3_656 ?
Cr1 O11 Dy2 101.9(3) . . ?
Dy2 O12 Dy1 110.3(3) . . ?
Cr1 O12 Dy1 104.1(3) . . ?
Cr1 O12 Dy2 104.7(3) . . ?
Dy2 O13 Dy1 110.0(3) 3_656 . ?
Cr1 O13 Dy1 104.3(3) . . ?
Cr1 O13 Dy2 104.8(3) . 3_656 ?
O1 C1 O2 123.2(11) . . ?
O1 C1 C2 119.2(12) . . ?
O2 C1 C2 117.5(11) . . ?
O3 C3 O4 122.7(12) . . ?
O3 C3 C4 120.8(12) . . ?
O4 C3 C4 116.5(11) . . ?
O5 C5 C6 116.8(11) . . ?
O6 C5 O5 124.6(11) . . ?
O6 C5 C6 118.5(12) . . ?
O7 C7 Dy2 56.1(5) . . ?
O7 C7 C10 120.3(10) . . ?
O8 C7 Dy2 63.7(6) . . ?
O8 C7 O7 119.7(10) . . ?
O8 C7 C10 119.6(10) . . ?
C10 C7 Dy2 169.7(8) . . ?
O9 C8 C10 112.6(10) . . ?
O10 C0AA C10 111.5(10) . . ?
C7 C10 C8 111.8(10) . . ?
C7 C10 C11 111.4(10) . . ?
C0AA C10 C7 108.1(10) . . ?
C0AA C10 C8 111.3(10) . . ?
C0AA C10 C11 108.4(10) . . ?
C11 C10 C8 105.8(10) . . ?
O14 Cl1 O15 109.5(8) . . ?
O14 Cl1 O16 110.1(7) . . ?
O14 Cl1 O17 107.2(8) . . ?
O15 Cl1 O16 111.1(7) . . ?
O15 Cl1 O17 110.3(7) . . ?
O16 Cl1 O17 108.6(7) . . ?

_platon_squeeze_details          
;
;
# Dy5Cr2 RESULTS (APPEND TO CIF)

_platon_Dy5Cr2_details           
;
Because of disorder, 7 ClO4- and 21 water molecules were omited. 
This valueis calculated based upon elemental analysis data,
and TGA data.
;

_vrf_PLAT420_Dy5Cr2              
;
PROBLEM: ALERT: D-H without acceptor
RESPONSE: This is caused by the program SQUEEZE. The orientation of the 
hydrogen on -OH is random. 
;

_vrf_PLAT430_Dy5Cr2              
;
PROBLEM: ALERT: Short Inter D...A Constact
RESPONSE: This is caused by the program SQUEEZE. The associated hydrogen 
atoms can not be defined from X-ray diffraction data.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.025 0.455 -0.011 3734 1214 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Gd5Cr2
_audit_block_doi                 10.5517/ccdc.csd.cc23y8fs
_database_code_depnum_ccdc_archive 'CCDC 1964545'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.9b03308 2020
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H44.31 Cr2 Gd5 O40.83, 2(Cl O3.96)'
_chemical_formula_sum            'C22 H138 Cl7 Cr2 Gd5 O102'
_chemical_formula_weight         3173.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.483(0)
_cell_length_b                   23.488(0)
_cell_length_c                   18.895(0)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8647.1
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23172
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.807
_exptl_absorpt_correction_T_max  0.2330
_exptl_absorpt_correction_T_min  0.0107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 15 0.0239
1 -10 -30 0.0479
26 7 -30 0.0488
-13 5 30 0.0346
4 -3 10 0.0539
-12 11 -30 0.0567
11 10 30 0.0698
0 -1 -30 0.0338
21 2 30 0.0710
-30 -4 27 0.0562
19 -7 -30 0.0426

_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32300
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.820
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
 698 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5463
_reflns_number_total             8036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²+44.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H10 of O10, H12 of O12, H13 of O13, H11 of O11
 At 1.5 times of:
  All C(H,H,H) groups, H9 of O9, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O8W(H8WA,H8WB)
3.b Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O13(H13)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
3.d Aromatic/amide H refined with riding coordinates:
 O10(H10)
3.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5000 0.08184(4) 0.2500 0.0186(2) Uani 1 2 d S T P . .
Gd2 Gd 0.44501(3) 0.22975(3) 0.33920(3) 0.01838(18) Uani 1 1 d . . . . .
Gd3 Gd 0.34191(4) 0.32861(3) 0.51973(4) 0.0280(2) Uani 1 1 d . . . . .
Cr1 Cr 0.38641(9) 0.18261(7) 0.17727(9) 0.0180(4) Uani 1 1 d . . . . .
O1 O 0.3998(4) 0.0448(4) 0.1951(4) 0.0278(19) Uani 1 1 d . . . . .
O1W O 0.5610(5) 0.0523(4) 0.1434(4) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.3359(4) 0.1138(4) 0.1462(4) 0.0270(19) Uani 1 1 d . U . . .
O2W O 0.5000 -0.0208(5) 0.2500 0.035(3) Uani 1 2 d S T P . .
O3 O 0.3278(4) 0.2558(4) 0.3073(4) 0.028(2) Uani 1 1 d . . . . .
O3W O 0.4492(5) 0.3316(4) 0.3378(5) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.2967(4) 0.2173(4) 0.2047(4) 0.0261(19) Uani 1 1 d . . . . .
O4W O 0.2971(5) 0.3373(4) 0.4042(5) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.3725(4) 0.2174(3) 0.0810(4) 0.0205(17) Uani 1 1 d . . . . .
O5W O 0.4611(7) 0.3403(6) 0.5060(8) 0.070(4) Uani 1 1 d . . . . .
O6 O 0.4793(4) 0.2500(4) 0.0613(4) 0.0269(19) Uani 1 1 d . . . . .
O6W O 0.3257(7) 0.3576(6) 0.6411(6) 0.071(4) Uani 1 1 d . . . . .
O7 O 0.3955(4) 0.1596(4) 0.4203(4) 0.0269(19) Uani 1 1 d . . . . .
O7W O 0.3558(7) 0.4291(5) 0.5052(7) 0.063(3) Uani 1 1 d . . . . .
O8 O 0.3756(4) 0.2481(4) 0.4511(4) 0.0247(18) Uani 1 1 d . . . . .
O8W O 0.2304(4) 0.3693(4) 0.5261(4) 0.022(3) Uani 0.91(3) 1 d . U . . .
H8WA H 0.2246 0.4009 0.4960 0.033 Uiso 0.7(3) 1 d GR . . . .
H8WB H 0.2193 0.3861 0.5699 0.033 Uiso 0.4(3) 1 d GR . . . .
O9 O 0.2619(5) 0.2541(4) 0.5424(5) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.214(10) 0.256(7) 0.560(9) 0.056 Uiso 1 1 d R . . . .
O10 O 0.3946(7) 0.2566(4) 0.5953(5) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.4189 0.2718 0.6332 0.066 Uiso 1 1 calc R . . . .
O11 O 0.4414(4) 0.2472(3) 0.2112(4) 0.0217(17) Uani 1 1 d . . . . .
H11 H 0.4221 0.2844 0.1985 0.026 Uiso 1 1 calc R . . . .
O12 O 0.4043(4) 0.1506(3) 0.2709(4) 0.0213(17) Uani 1 1 d . . . . .
H12 H 0.3637 0.1325 0.2917 0.026 Uiso 1 1 calc R . . . .
O13 O 0.4754(4) 0.1498(3) 0.1538(4) 0.0205(17) Uani 1 1 d . . . . .
H13 H 0.4756 0.1317 0.1071 0.025 Uiso 1 1 calc R . . . .
C1 C 0.3472(7) 0.0619(5) 0.1640(6) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.2927(8) 0.0202(6) 0.1476(8) 0.042(4) Uani 1 1 d . . . . .
H2A H 0.3125 -0.0122 0.1242 0.062 Uiso 1 1 calc GR . . . .
H2B H 0.2592 0.0375 0.1172 0.062 Uiso 1 1 calc GR . . . .
H2C H 0.2710 0.0081 0.1907 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.2856(7) 0.2466(6) 0.2596(6) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.2144(9) 0.2717(7) 0.2661(9) 0.050(4) Uani 1 1 d . U . . .
H4A H 0.1933 0.2583 0.3089 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.1872 0.2603 0.2262 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.2175 0.3125 0.2675 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.4182(7) 0.2409(5) 0.0410(6) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.3947(7) 0.2606(7) -0.0284(7) 0.042(4) Uani 1 1 d . . . . .
H6A H 0.3755 0.2981 -0.0239 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.3603 0.2350 -0.0462 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.4328 0.2616 -0.0606 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.3728(6) 0.1950(5) 0.4642(6) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.2708(8) 0.1939(6) 0.5478(8) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.2411 0.1754 0.5136 0.047 Uiso 1 1 calc R . . . .
H8B H 0.2566 0.1817 0.5946 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3958(9) 0.1971(6) 0.5930(7) 0.040(4) Uani 1 1 d . . . . .
H9A H 0.3829 0.1820 0.6389 0.048 Uiso 1 1 calc R . . . .
H9B H 0.4419 0.1841 0.5822 0.048 Uiso 1 1 calc R . . . .
C0AA C 0.3446(7) 0.1746(6) 0.5350(7) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.3473(9) 0.1087(6) 0.5397(8) 0.046(4) Uani 1 1 d . . . . .
H14A H 0.3151 0.0927 0.5068 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.3357 0.0969 0.5868 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.3927 0.0958 0.5283 0.069 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.43107(18) 0.08119(16) -0.03727(18) 0.0410(8) Uani 1 1 d . . . . .
O14 O 0.3956(7) 0.0350(5) 0.0001(7) 0.068(4) Uani 1 1 d . . . . .
O15 O 0.4716(6) 0.1128(6) 0.0105(6) 0.063(4) Uani 1 1 d . . . . .
O16 O 0.3808(7) 0.1181(6) -0.0683(7) 0.062(5) Uani 0.96(4) 1 d . U . . .
O17 O 0.4737(7) 0.0587(5) -0.0920(6) 0.064(3) 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
Gd1 Gd2 4.0074(10) . ?
Gd1 Cr1 3.5197(19) 3_655 ?
Gd1 Cr1 3.5198(19) . ?
Gd1 O1 2.376(8) . ?
Gd1 O1 2.376(8) 3_655 ?
Gd1 O1W 2.440(8) 3_655 ?
Gd1 O1W 2.440(8) . ?
Gd1 O2W 2.412(12) . ?
Gd1 O12 2.498(8) . ?
Gd1 O12 2.498(8) 3_655 ?
Gd1 O13 2.467(8) 3_655 ?
Gd1 O13 2.467(8) . ?
Gd2 Cr1 3.4801(19) 3_655 ?
Gd2 Cr1 3.4485(18) . ?
Gd2 O3 2.440(8) . ?
Gd2 O3W 2.395(9) . ?
Gd2 O6 2.436(8) 3_655 ?
Gd2 O7 2.449(8) . ?
Gd2 O8 2.546(8) . ?
Gd2 O11 2.454(8) . ?
Gd2 O11 2.445(8) 3_655 ?
Gd2 O12 2.399(8) . ?
Gd2 O13 2.439(8) 3_655 ?
Gd2 C7 2.868(11) . ?
Gd3 O4W 2.359(9) . ?
Gd3 O5W 2.353(13) . ?
Gd3 O6W 2.413(10) . ?
Gd3 O7W 2.391(12) . ?
Gd3 O8 2.385(8) . ?
Gd3 O8W 2.376(9) . ?
Gd3 O9 2.382(10) . ?
Gd3 O10 2.439(10) . ?
Cr1 Gd2 3.4802(19) 3_655 ?
Cr1 O2 1.981(9) . ?
Cr1 O4 1.997(9) . ?
Cr1 O5 2.012(7) . ?
Cr1 O11 1.964(8) . ?
Cr1 O12 1.953(8) . ?
Cr1 O13 1.948(8) . ?
O1 C1 1.246(15) . ?
O2 C1 1.285(15) . ?
O3 C3 1.240(15) . ?
O4 C3 1.263(14) . ?
O5 C5 1.292(15) . ?
O6 Gd2 2.436(8) 3_655 ?
O6 C5 1.270(16) . ?
O7 C7 1.254(14) . ?
O8 C7 1.274(14) . ?
O8W H8WA 0.9429 . ?
O8W H8WB 0.9422 . ?
O9 H9 1.00(19) . ?
O9 C8 1.428(18) . ?
O10 H10 0.9300 . ?
O10 C9 1.399(18) . ?
O11 Gd2 2.445(8) 3_655 ?
O11 H11 0.9800 . ?
O12 H12 0.9800 . ?
O13 Gd2 2.439(8) 3_655 ?
O13 H13 0.9800 . ?
C1 C2 1.477(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.51(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.464(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C0AA 1.524(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C0AA 1.53(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C0AA 1.57(2) . ?
C0AA C14 1.55(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Cl1 O14 1.466(13) . ?
Cl1 O15 1.410(11) . ?
Cl1 O16 1.433(13) . ?
Cl1 O17 1.428(11) . ?

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
Cr1 Gd1 Gd2 54.06(3) . . ?
Cr1 Gd1 Gd2 54.61(3) 3_655 . ?
Cr1 Gd1 Cr1 95.49(6) 3_655 . ?
O1 Gd1 Gd2 110.7(2) 3_655 . ?
O1 Gd1 Gd2 106.3(2) . . ?
O1 Gd1 Cr1 158.9(2) . 3_655 ?
O1 Gd1 Cr1 63.8(2) . . ?
O1 Gd1 Cr1 159.0(2) 3_655 . ?
O1 Gd1 Cr1 63.8(2) 3_655 3_655 ?
O1 Gd1 O1 137.1(4) 3_655 . ?
O1 Gd1 O1W 86.3(3) 3_655 3_655 ?
O1 Gd1 O1W 86.3(3) . . ?
O1 Gd1 O1W 81.7(3) 3_655 . ?
O1 Gd1 O1W 81.7(3) . 3_655 ?
O1 Gd1 O2W 68.5(2) . . ?
O1 Gd1 O2W 68.5(2) 3_655 . ?
O1 Gd1 O12 72.1(3) 3_655 3_655 ?
O1 Gd1 O12 141.3(3) . 3_655 ?
O1 Gd1 O12 72.1(3) . . ?
O1 Gd1 O12 141.3(3) 3_655 . ?
O1 Gd1 O13 135.9(3) . 3_655 ?
O1 Gd1 O13 75.8(3) . . ?
O1 Gd1 O13 75.8(3) 3_655 3_655 ?
O1 Gd1 O13 135.9(3) 3_655 . ?
O1W Gd1 Gd2 76.6(2) 3_655 . ?
O1W Gd1 Gd2 136.4(2) . . ?
O1W Gd1 Cr1 100.1(2) 3_655 3_655 ?
O1W Gd1 Cr1 100.1(2) . . ?
O1W Gd1 Cr1 101.9(2) 3_655 . ?
O1W Gd1 Cr1 101.9(2) . 3_655 ?
O1W Gd1 O1W 147.0(4) 3_655 . ?
O1W Gd1 O12 132.7(3) . . ?
O1W Gd1 O12 132.7(3) 3_655 3_655 ?
O1W Gd1 O12 71.9(3) . 3_655 ?
O1W Gd1 O12 71.9(3) 3_655 . ?
O1W Gd1 O13 70.7(3) 3_655 3_655 ?
O1W Gd1 O13 134.2(3) 3_655 . ?
O1W Gd1 O13 70.7(3) . . ?
O1W Gd1 O13 134.2(3) . 3_655 ?
O2W Gd1 Gd2 150.107(11) . . ?
O2W Gd1 Cr1 132.26(3) . 3_655 ?
O2W Gd1 Cr1 132.26(3) . . ?
O2W Gd1 O1W 73.5(2) . 3_655 ?
O2W Gd1 O1W 73.5(2) . . ?
O2W Gd1 O12 130.27(18) . . ?
O2W Gd1 O12 130.26(18) . 3_655 ?
O2W Gd1 O13 130.34(18) . . ?
O2W Gd1 O13 130.34(18) . 3_655 ?
O12 Gd1 Gd2 72.88(18) 3_655 . ?
O12 Gd1 Gd2 34.27(18) . . ?
O12 Gd1 Cr1 88.46(19) . 3_655 ?
O12 Gd1 Cr1 32.61(17) 3_655 3_655 ?
O12 Gd1 Cr1 32.61(17) . . ?
O12 Gd1 Cr1 88.46(19) 3_655 . ?
O12 Gd1 O12 99.5(4) . 3_655 ?
O13 Gd1 Gd2 72.35(18) . . ?
O13 Gd1 Gd2 35.00(18) 3_655 . ?
O13 Gd1 Cr1 88.55(18) 3_655 . ?
O13 Gd1 Cr1 88.55(18) . 3_655 ?
O13 Gd1 Cr1 32.30(18) . . ?
O13 Gd1 Cr1 32.30(18) 3_655 3_655 ?
O13 Gd1 O12 67.1(3) 3_655 . ?
O13 Gd1 O12 67.1(3) . 3_655 ?
O13 Gd1 O12 63.4(2) . . ?
O13 Gd1 O12 63.4(2) 3_655 3_655 ?
O13 Gd1 O13 99.3(4) 3_655 . ?
Cr1 Gd2 Cr1 97.52(5) . 3_655 ?
O3 Gd2 Cr1 160.25(19) . 3_655 ?
O3 Gd2 Cr1 63.4(2) . . ?
O3 Gd2 O7 87.4(3) . . ?
O3 Gd2 O8 70.5(3) . . ?
O3 Gd2 O11 135.2(3) . 3_655 ?
O3 Gd2 O11 71.8(3) . . ?
O3 Gd2 C7 79.4(3) . . ?
O3W Gd2 Cr1 106.6(2) . 3_655 ?
O3W Gd2 Cr1 108.8(2) . . ?
O3W Gd2 O3 77.2(3) . . ?
O3W Gd2 O6 78.0(3) . 3_655 ?
O3W Gd2 O7 133.9(3) . . ?
O3W Gd2 O8 81.8(3) . . ?
O3W Gd2 O11 79.8(3) . . ?
O3W Gd2 O11 78.3(3) . 3_655 ?
O3W Gd2 O12 141.3(3) . . ?
O3W Gd2 O13 138.4(3) . 3_655 ?
O3W Gd2 C7 108.1(3) . . ?
O6 Gd2 Cr1 161.4(2) 3_655 . ?
O6 Gd2 Cr1 63.9(2) 3_655 3_655 ?
O6 Gd2 O3 135.1(3) 3_655 . ?
O6 Gd2 O7 83.5(3) 3_655 . ?
O6 Gd2 O8 69.4(3) 3_655 . ?
O6 Gd2 O11 138.2(3) 3_655 . ?
O6 Gd2 O11 73.7(3) 3_655 3_655 ?
O6 Gd2 O13 73.9(3) 3_655 3_655 ?
O6 Gd2 C7 73.6(3) 3_655 . ?
O7 Gd2 Cr1 102.3(2) . 3_655 ?
O7 Gd2 Cr1 102.0(2) . . ?
O7 Gd2 O8 52.1(3) . . ?
O7 Gd2 O11 135.9(3) . . ?
O7 Gd2 C7 25.8(3) . . ?
O8 Gd2 Cr1 127.97(19) . . ?
O8 Gd2 Cr1 128.99(19) . 3_655 ?
O8 Gd2 C7 26.4(3) . . ?
O11 Gd2 Cr1 89.56(19) . 3_655 ?
O11 Gd2 Cr1 33.25(19) 3_655 3_655 ?
O11 Gd2 Cr1 33.86(19) . . ?
O11 Gd2 Cr1 90.46(19) 3_655 . ?
O11 Gd2 O7 135.5(3) 3_655 . ?
O11 Gd2 O8 140.8(3) . . ?
O11 Gd2 O8 140.9(3) 3_655 . ?
O11 Gd2 O11 67.3(3) 3_655 . ?
O11 Gd2 C7 147.7(3) . . ?
O11 Gd2 C7 144.4(3) 3_655 . ?
O12 Gd2 Cr1 91.0(2) . 3_655 ?
O12 Gd2 Cr1 33.29(18) . . ?
O12 Gd2 O3 75.7(3) . . ?
O12 Gd2 O6 140.1(3) . 3_655 ?
O12 Gd2 O7 71.6(3) . . ?
O12 Gd2 O8 113.7(3) . . ?
O12 Gd2 O11 65.8(3) . . ?
O12 Gd2 O11 102.7(3) . 3_655 ?
O12 Gd2 O13 69.1(3) . 3_655 ?
O12 Gd2 C7 93.5(3) . . ?
O13 Gd2 Cr1 32.83(18) 3_655 3_655 ?
O13 Gd2 Cr1 90.67(18) 3_655 . ?
O13 Gd2 O3 143.3(3) 3_655 . ?
O13 Gd2 O7 72.4(3) 3_655 . ?
O13 Gd2 O8 115.0(3) 3_655 . ?
O13 Gd2 O11 64.8(3) 3_655 3_655 ?
O13 Gd2 O11 101.6(3) 3_655 . ?
O13 Gd2 C7 92.7(3) 3_655 . ?
C7 Gd2 Cr1 118.5(2) . . ?
C7 Gd2 Cr1 116.5(3) . 3_655 ?
O4W Gd3 O6W 143.7(4) . . ?
O4W Gd3 O7W 81.4(4) . . ?
O4W Gd3 O8 70.6(3) . . ?
O4W Gd3 O8W 71.0(3) . . ?
O4W Gd3 O9 89.3(4) . . ?
O4W Gd3 O10 139.2(3) . . ?
O5W Gd3 O4W 104.7(5) . . ?
O5W Gd3 O6W 101.6(5) . . ?
O5W Gd3 O7W 76.1(5) . . ?
O5W Gd3 O8 76.1(4) . . ?
O5W Gd3 O8W 149.4(4) . . ?
O5W Gd3 O9 138.7(4) . . ?
O5W Gd3 O10 74.3(5) . . ?
O6W Gd3 O10 72.2(4) . . ?
O7W Gd3 O6W 81.1(5) . . ?
O7W Gd3 O10 134.7(4) . . ?
O8 Gd3 O6W 140.9(4) . . ?
O8 Gd3 O7W 133.5(4) . . ?
O8 Gd3 O10 69.7(3) . . ?
O8W Gd3 O6W 73.7(4) . . ?
O8W Gd3 O7W 73.3(4) . . ?
O8W Gd3 O8 126.7(3) . . ?
O8W Gd3 O9 71.8(3) . . ?
O8W Gd3 O10 129.3(4) . . ?
O9 Gd3 O6W 87.2(4) . . ?
O9 Gd3 O7W 145.0(4) . . ?
O9 Gd3 O8 72.3(3) . . ?
O9 Gd3 O10 70.2(4) . . ?
Gd2 Cr1 Gd1 69.85(4) 3_655 . ?
Gd2 Cr1 Gd1 70.20(4) . . ?
Gd2 Cr1 Gd2 70.41(4) . 3_655 ?
O2 Cr1 Gd1 83.1(3) . . ?
O2 Cr1 Gd2 134.6(3) . 3_655 ?
O2 Cr1 Gd2 133.6(2) . . ?
O2 Cr1 O4 88.5(4) . . ?
O2 Cr1 O5 89.8(3) . . ?
O4 Cr1 Gd1 136.3(2) . . ?
O4 Cr1 Gd2 136.0(3) . 3_655 ?
O4 Cr1 Gd2 85.9(2) . . ?
O4 Cr1 O5 87.2(3) . . ?
O5 Cr1 Gd1 135.3(2) . . ?
O5 Cr1 Gd2 85.3(2) . 3_655 ?
O5 Cr1 Gd2 135.7(2) . . ?
O11 Cr1 Gd1 92.8(2) . . ?
O11 Cr1 Gd2 43.0(2) . 3_655 ?
O11 Cr1 Gd2 44.1(2) . . ?
O11 Cr1 O2 175.9(4) . . ?
O11 Cr1 O4 94.4(3) . . ?
O11 Cr1 O5 93.2(3) . . ?
O12 Cr1 Gd1 43.5(2) . . ?
O12 Cr1 Gd2 42.4(2) . . ?
O12 Cr1 Gd2 92.0(2) . 3_655 ?
O12 Cr1 O2 92.4(3) . . ?
O12 Cr1 O4 94.5(3) . . ?
O12 Cr1 O5 177.2(4) . . ?
O12 Cr1 O11 84.5(3) . . ?
O13 Cr1 Gd1 42.6(2) . . ?
O13 Cr1 Gd2 92.0(2) . . ?
O13 Cr1 Gd2 42.7(2) . 3_655 ?
O13 Cr1 O2 93.0(3) . . ?
O13 Cr1 O4 177.9(3) . . ?
O13 Cr1 O5 94.3(3) . . ?
O13 Cr1 O11 83.9(3) . . ?
O13 Cr1 O12 84.0(3) . . ?
C1 O1 Gd1 139.8(8) . . ?
C1 O2 Cr1 127.7(8) . . ?
C3 O3 Gd2 139.2(8) . . ?
C3 O4 Cr1 125.8(9) . . ?
C5 O5 Cr1 127.5(8) . . ?
C5 O6 Gd2 140.2(8) . 3_655 ?
C7 O7 Gd2 96.1(7) . . ?
Gd3 O8 Gd2 137.0(4) . . ?
C7 O8 Gd2 91.0(7) . . ?
C7 O8 Gd3 131.3(7) . . ?
Gd3 O8W H8WA 113.3 . . ?
Gd3 O8W H8WB 115.1 . . ?
H8WA O8W H8WB 99.9 . . ?
Gd3 O9 H9 131(10) . . ?
C8 O9 Gd3 131.3(9) . . ?
C8 O9 H9 97(10) . . ?
Gd3 O10 H10 113.5 . . ?
C9 O10 Gd3 132.9(8) . . ?
C9 O10 H10 113.5 . . ?
Gd2 O11 Gd2 109.3(3) 3_655 . ?
Gd2 O11 H11 113.6 . . ?
Gd2 O11 H11 113.6 3_655 . ?
Cr1 O11 Gd2 103.7(3) . 3_655 ?
Cr1 O11 Gd2 102.0(3) . . ?
Cr1 O11 H11 113.6 . . ?
Gd1 O12 H12 112.7 . . ?
Gd2 O12 Gd1 109.8(3) . . ?
Gd2 O12 H12 112.7 . . ?
Cr1 O12 Gd1 103.8(3) . . ?
Cr1 O12 Gd2 104.3(3) . . ?
Cr1 O12 H12 112.7 . . ?
Gd1 O13 H13 112.4 . . ?
Gd2 O13 Gd1 109.5(3) 3_655 . ?
Gd2 O13 H13 112.4 3_655 . ?
Cr1 O13 Gd1 105.1(3) . . ?
Cr1 O13 Gd2 104.4(3) . 3_655 ?
Cr1 O13 H13 112.4 . . ?
O1 C1 O2 124.7(12) . . ?
O1 C1 C2 118.5(11) . . ?
O2 C1 C2 116.8(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 125.4(13) . . ?
O3 C3 C4 118.7(12) . . ?
O4 C3 C4 115.9(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 C6 116.4(12) . . ?
O6 C5 O5 122.8(11) . . ?
O6 C5 C6 120.7(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 Gd2 58.1(6) . . ?
O7 C7 O8 120.4(10) . . ?
O7 C7 C0AA 120.0(11) . . ?
O8 C7 Gd2 62.6(6) . . ?
O8 C7 C0AA 119.5(10) . . ?
C0AA C7 Gd2 171.8(9) . . ?
O9 C8 H8A 108.9 . . ?
O9 C8 H8B 108.9 . . ?
O9 C8 C0AA 113.4(12) . . ?
H8A C8 H8B 107.7 . . ?
C0AA C8 H8A 108.9 . . ?
C0AA C8 H8B 108.9 . . ?
O10 C9 H9A 109.6 . . ?
O10 C9 H9B 109.6 . . ?
O10 C9 C0AA 110.3(11) . . ?
H9A C9 H9B 108.1 . . ?
C0AA C9 H9A 109.6 . . ?
C0AA C9 H9B 109.6 . . ?
C7 C0AA C8 112.7(11) . . ?
C7 C0AA C9 106.1(11) . . ?
C7 C0AA C14 110.5(11) . . ?
C8 C0AA C9 112.8(11) . . ?
C8 C0AA C14 108.6(13) . . ?
C14 C0AA C9 105.9(12) . . ?
C0AA C14 H14A 109.5 . . ?
C0AA C14 H14B 109.5 . . ?
C0AA C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O15 Cl1 O14 110.2(8) . . ?
O15 Cl1 O16 109.1(8) . . ?
O15 Cl1 O17 109.4(7) . . ?
O16 Cl1 O14 108.8(8) . . ?
O17 Cl1 O14 110.4(8) . . ?
O17 Cl1 O16 109.0(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
Gd1 O1 C1 O2 7(2) . . . . ?
Gd1 O1 C1 C2 -171.1(10) . . . . ?
Gd2 O3 C3 O4 -3(2) . . . . ?
Gd2 O3 C3 C4 176.7(10) . . . . ?
Gd2 O6 C5 O5 7.2(19) 3_655 . . . ?
Gd2 O6 C5 C6 -177.4(10) 3_655 . . . ?
Gd2 O7 C7 O8 6.7(12) . . . . ?
Gd2 O7 C7 C0AA -170.7(10) . . . . ?
Gd2 O8 C7 O7 -6.4(12) . . . . ?
Gd2 O8 C7 C0AA 171.0(10) . . . . ?
Gd3 O8 C7 Gd2 -171.8(10) . . . . ?
Gd3 O8 C7 O7 -178.2(8) . . . . ?
Gd3 O8 C7 C0AA -0.8(17) . . . . ?
Gd3 O9 C8 C0AA -1.5(17) . . . . ?
Gd3 O10 C9 C0AA -9(2) . . . . ?
Cr1 O2 C1 O1 -12.8(18) . . . . ?
Cr1 O2 C1 C2 165.7(9) . . . . ?
Cr1 O4 C3 O3 -4.3(19) . . . . ?
Cr1 O4 C3 C4 175.9(9) . . . . ?
Cr1 O5 C5 O6 -7.1(16) . . . . ?
Cr1 O5 C5 C6 177.3(9) . . . . ?
O7 C7 C0AA C8 -123.4(13) . . . . ?
O7 C7 C0AA C9 112.7(13) . . . . ?
O7 C7 C0AA C14 -1.6(18) . . . . ?
O8 C7 C0AA C8 59.2(16) . . . . ?
O8 C7 C0AA C9 -64.7(15) . . . . ?
O8 C7 C0AA C14 -179.0(12) . . . . ?
O9 C8 C0AA C7 -55.3(15) . . . . ?
O9 C8 C0AA C9 64.8(15) . . . . ?
O9 C8 C0AA C14 -178.1(11) . . . . ?
O10 C9 C0AA C7 65.3(15) . . . . ?
O10 C9 C0AA C8 -58.6(16) . . . . ?
O10 C9 C0AA C14 -177.2(13) . . . . ?

_platon_squeeze_details          
;
;
# Gd5Cr2 RESULTS (APPEND TO CIF)

_platon_Gd5Cr2_details           
;
Because of disorder, 7 ClO4- and 33 water molecules were omited. 
This valueis calculated based upon elemental analysis data,
and TGA data.
;

_vrf_PLAT420_Gd5Cr2              
;
PROBLEM: ALERT: D-H without acceptor
RESPONSE: This is caused by the program SQUEEZE. The orientation of the 
hydrogen on -OH is random. 
;

_vrf_PLAT430_Gd5Cr2              
;
PROBLEM: ALERT: Short Inter D...A Constact
RESPONSE: This is caused by the program SQUEEZE. The associated hydrogen 
atoms can not be defined from X-ray diffraction data.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 -0.004 -0.005 3764 1199 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
