#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:16:26 +0300 (Thu, 06 Aug 2020) $
#$Revision: 255019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7240494
loop_
_publ_author_name
'Huski\'c, Igor'
'Arhangelskis, Mihails'
'Fri\<s\<ci\'c, Tomislav'
_publ_section_title
;
 Solvent-free ageing reactions of rare earth element oxides: from
 geomimetic synthesis of new metal--organic materials towards a simple,
 environmentally friendly separation of scandium
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              4364
_journal_paper_doi               10.1039/D0GC00454E
_journal_volume                  22
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C6 H6 Gd K3 O15'
_chemical_formula_weight         592.66
_chemical_name_systematic        'Tripotassium gadolinium oxalate trihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.377(4)
_cell_angle_beta                 91.097(4)
_cell_angle_gamma                96.629(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4795(8)
_cell_length_b                   9.3708(9)
_cell_length_c                   9.7323(9)
_cell_measurement_reflns_used    45874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.508
_cell_measurement_theta_min      4.830
_cell_volume                     759.45(12)
_computing_cell_refinement       'SAINT V8.35A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
_computing_data_reduction        'SAINT V8.35A, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.379
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_recrystallization_method water
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0174
_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/[\s^2^(Fo^2^)+(0.0178P)^2^+0.2778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5474
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00454e1.cif
_cod_data_source_block           K3GdOx3
_cod_depositor_comments
'Adding full bibliography for 7240489--7240496.cif.'
_cod_database_code               7240494
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;
TITL mo_IH75_0m_a.res in P-1
    mo_IH75_0m_a.res
    created by SHELXL-2018/3 at 11:26:32 on 05-Jun-2018
REM Old TITL mo_IH75_0m in P1
REM SHELXT solution in P-1
REM R1 0.039,  Rweak 0.010,  Alpha 0.054,  Orientation as input
REM Formula found by SHELXT:  C6 O15 K3 Gd
CELL  0.71073   8.4795   9.3708   9.7323   98.377   91.097   96.629
ZERR    2.000   0.0008   0.0009   0.0009    0.004    0.004    0.004
LATT  1
SFAC C O K GD H
UNIT 12 30 6 2 12
TEMP 0
L.S. 10
BOND $H
LIST 4
acta
FMAP 2
omit 0   1   0
PLAN 20
WGHT    0.017800    0.277800
FVAR       0.57545
GD1   4    0.272540    0.142274    0.217423    11.00000    0.01038    0.01028 =
         0.01168    0.00069   -0.00172    0.00053
K1    3    0.788511    0.641767    0.113486    11.00000    0.02599    0.02310 =
         0.02338    0.00514   -0.00228    0.00051
O1    2    0.648543    0.504081    0.378253    11.00000    0.02142    0.02450 =
         0.03620   -0.00241   -0.01083   -0.00522
C1    1    0.536496    0.418304    0.321271    11.00000    0.01212    0.01869 =
         0.01891   -0.00157    0.00013    0.00111
H1    5    0.135315    0.255666    0.482397    11.00000    0.04889
O2    2    0.470138    0.593430    0.178664    11.00000    0.02867    0.01602 =
         0.03543    0.00783   -0.00422   -0.00428
C2    1    0.429238    0.473087    0.213349    11.00000    0.01503    0.01378 =
         0.01799   -0.00026    0.00047    0.00030
H2    5    0.225800    0.371141    0.459960    11.00000    0.04022
K2    3    0.543024    0.817267    0.389627    11.00000    0.02632    0.02439 =
         0.02485   -0.00148   -0.00586    0.00488
O3    2    0.501227    0.287028    0.338299    11.00000    0.01671    0.01872 =
         0.02424    0.00449   -0.00612   -0.00050

C3    1    0.531931   -0.042325    0.055457    11.00000    0.01443    0.01608 =
         0.01529    0.00346    0.00079    0.00238
K3    3    0.156557   -0.280670    0.702543    11.00000    0.02935    0.03534 =
         0.02930    0.01166    0.00531    0.01659
O4    2    0.306328    0.388125    0.168940    11.00000    0.01703    0.01442 =
         0.02173    0.00316   -0.00559   -0.00149
C4    1   -0.028681    0.075427    0.000798    11.00000    0.01323    0.01157 =
         0.01410    0.00051   -0.00033    0.00112
O5    2    0.488101   -0.009357    0.176633    11.00000    0.02494    0.03032 =
         0.01430    0.00484    0.00303    0.01357
C5    1    0.009237   -0.074621    0.346707    11.00000    0.01632    0.01701 =
         0.01246   -0.00005    0.00130    0.00072
C6    1    0.174835   -0.107821    0.399044    11.00000    0.01762    0.01862 =
         0.01157    0.00262    0.00090    0.00276
O6    2    0.621305   -0.135513    0.015010    11.00000    0.02533    0.02149 =
         0.01943    0.00641    0.00499    0.01219
O7    2    0.053621    0.182584    0.070228    11.00000    0.01670    0.01209 =
         0.01988    0.00064   -0.00549    0.00014
O8    2   -0.153575    0.081377   -0.067625    11.00000    0.01747    0.01556 =
         0.02813   -0.00261   -0.01059    0.00451
O9    2    0.289013   -0.008299    0.394694    11.00000    0.01577    0.02146 =
         0.01826    0.00574   -0.00112    0.00030
O10   2    0.010882    0.043035    0.299739    11.00000    0.01715    0.01910 =
         0.02802    0.00774   -0.00055    0.00211
O11   2    0.186253   -0.225357    0.438862    11.00000    0.03136    0.02306 =
         0.03311    0.01423   -0.00218    0.00318
O12   2   -0.108925   -0.164424    0.354528    11.00000    0.01893    0.02546 =
         0.02623    0.00602    0.00104   -0.00479
O13   2    0.169543    0.299907    0.418761    11.00000    0.02663    0.01908 =
         0.01771    0.00026    0.00356   -0.00318
O14   2    0.723136    0.343627    0.039521    11.00000    0.04590    0.02936 =
         0.03415   -0.00472   -0.01222    0.01579
AFIX   6
H4    5    0.769573    0.277193   -0.002335    11.00000    0.05501
H3    5    0.662681    0.348379   -0.017462    11.00000    0.04858
AFIX   0
O15   2    1.028236    0.537324    0.245592    11.00000    0.02764    0.03325 =
         0.05484   -0.00289   -0.00595    0.01006
AFIX   6
H6    5    1.065788    0.603374    0.310701    11.00000    0.06290
H5    5    1.103374    0.503561    0.215551    11.00000    0.05270
AFIX   0
HKLF 4




REM  mo_IH75_0m_a.res in P-1
REM wR2 = 0.0379, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0174 for 5474 Fo > 4sig(Fo) and 0.0210 for all 5886 data
REM 250 parameters refined using 0 restraints

END

WGHT      0.0178      0.2779

REM Highest difference peak  0.748,  deepest hole -0.696,  1-sigma level  0.107
Q1    1   0.3030  0.0731  0.1772  11.00000  0.05    0.75
Q2    1   0.2156 -0.2147  0.7239  11.00000  0.05    0.75
Q3    1   0.2552  0.2140  0.2607  11.00000  0.05    0.74
Q4    1   0.3636  0.1587  0.1998  11.00000  0.05    0.69
Q5    1   0.0000  0.0000  0.0000  10.50000  0.05    0.62
Q6    1   0.2138  0.0608  0.2017  11.00000  0.05    0.59
Q7    1   0.1882  0.1327  0.2476  11.00000  0.05    0.56
Q8    1   0.4818  0.4600  0.2713  11.00000  0.05    0.52
Q9    1   0.3211  0.2173  0.2270  11.00000  0.05    0.52
Q10   1   0.2562  0.0555  0.4075  11.00000  0.05    0.50
Q11   1   0.8583  0.6282  0.0842  11.00000  0.05    0.43
Q12   1   0.6348  0.4585  0.4255  11.00000  0.05    0.43
Q13   1   0.4988  0.5560  0.1238  11.00000  0.05    0.43
Q14   1   0.5426  0.0198  0.1202  11.00000  0.05    0.42
Q15   1   0.7952  0.3768 -0.0111  11.00000  0.05    0.40
Q16   1   0.1137 -0.2416  0.4426  11.00000  0.05    0.40
Q17   1   0.4682  0.8024  0.4049  11.00000  0.05    0.39
Q18   1   0.8642  0.5549  0.3638  11.00000  0.05    0.38
Q19   1   0.0884 -0.0994  0.3814  11.00000  0.05    0.38
Q20   1  -0.0406 -0.1260  0.3199  11.00000  0.05    0.38
;
_shelx_res_checksum              31086
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.27254(2) 0.14227(2) 0.21742(2) 0.01096(2) Uani 1 1 d . . . . .
K1 K 0.78851(5) 0.64177(4) 0.11349(4) 0.02422(7) Uani 1 1 d . . . . .
O1 O 0.64854(16) 0.50408(15) 0.37825(15) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.53650(18) 0.41830(18) 0.32127(17) 0.0171(3) Uani 1 1 d . . . . .
H1 H 0.135(3) 0.256(3) 0.482(3) 0.049(8) Uiso 1 1 d . . . . .
O2 O 0.47014(16) 0.59343(14) 0.17866(15) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.42924(18) 0.47309(17) 0.21335(17) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.226(3) 0.371(3) 0.460(3) 0.040(7) Uiso 1 1 d . . . . .
K2 K 0.54302(5) 0.81727(4) 0.38963(4) 0.02564(8) Uani 1 1 d . . . . .
O3 O 0.50123(14) 0.28703(13) 0.33830(13) 0.0201(2) Uani 1 1 d . . . . .
C3 C 0.53193(18) -0.04233(17) 0.05546(16) 0.0151(3) Uani 1 1 d . . . . .
K3 K 0.15656(5) -0.28067(5) 0.70254(5) 0.02958(9) Uani 1 1 d . . . . .
O4 O 0.30633(14) 0.38813(12) 0.16894(12) 0.0180(2) Uani 1 1 d . . . . .
C4 C -0.02868(17) 0.07543(16) 0.00080(16) 0.0131(3) Uani 1 1 d . . . . .
O5 O 0.48810(15) -0.00936(14) 0.17663(12) 0.0222(2) Uani 1 1 d . . . . .
C5 C 0.00924(18) -0.07462(17) 0.34671(16) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.17483(19) -0.10782(17) 0.39904(16) 0.0158(3) Uani 1 1 d . . . . .
O6 O 0.62131(15) -0.13551(13) 0.01501(13) 0.0210(2) Uani 1 1 d . . . . .
O7 O 0.05362(13) 0.18258(12) 0.07023(12) 0.0166(2) Uani 1 1 d . . . . .
O8 O -0.15358(14) 0.08138(13) -0.06763(13) 0.0209(2) Uani 1 1 d . . . . .
O9 O 0.28901(14) -0.00830(13) 0.39469(12) 0.0184(2) Uani 1 1 d . . . . .
O10 O 0.01088(14) 0.04303(13) 0.29974(13) 0.0210(2) Uani 1 1 d . . . . .
O11 O 0.18625(17) -0.22536(15) 0.43886(15) 0.0282(3) Uani 1 1 d . . . . .
O12 O -0.10893(15) -0.16442(14) 0.35453(14) 0.0239(3) Uani 1 1 d . . . . .
O13 O 0.16954(16) 0.29991(14) 0.41876(13) 0.0218(2) Uani 1 1 d . . . . .
O14 O 0.7231(2) 0.34363(17) 0.03952(17) 0.0367(4) Uani 1 1 d . . . . .
H4 H 0.769573 0.277193 -0.002335 0.055(9) Uiso 1 1 d G . . . .
H3 H 0.662681 0.348379 -0.017462 0.049(9) Uiso 1 1 d G . . . .
O15 O 1.02824(19) 0.53732(19) 0.2456(2) 0.0391(4) Uani 1 1 d . . . . .
H6 H 1.065788 0.603374 0.310701 0.063(10) Uiso 1 1 d G . . . .
H5 H 1.103374 0.503561 0.215551 0.053(9) Uiso 1 1 d G . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.01038(3) 0.01028(3) 0.01168(3) 0.00069(2) -0.00172(2) 0.00053(2)
K1 0.02599(18) 0.02310(17) 0.02338(18) 0.00514(14) -0.00228(14) 0.00051(14)
O1 0.0214(6) 0.0245(6) 0.0362(7) -0.0024(5) -0.0108(5) -0.0052(5)
C1 0.0121(6) 0.0187(7) 0.0189(7) -0.0016(6) 0.0001(5) 0.0011(5)
O2 0.0287(7) 0.0160(6) 0.0354(7) 0.0078(5) -0.0042(6) -0.0043(5)
C2 0.0150(6) 0.0138(6) 0.0180(7) -0.0003(5) 0.0005(5) 0.0003(5)
K2 0.02632(18) 0.02439(18) 0.02485(18) -0.00148(14) -0.00586(15) 0.00488(14)
O3 0.0167(5) 0.0187(5) 0.0242(6) 0.0045(5) -0.0061(4) -0.0005(4)
C3 0.0144(6) 0.0161(7) 0.0153(7) 0.0035(5) 0.0008(5) 0.0024(5)
K3 0.0293(2) 0.0353(2) 0.0293(2) 0.01166(17) 0.00531(16) 0.01659(17)
O4 0.0170(5) 0.0144(5) 0.0217(6) 0.0032(4) -0.0056(4) -0.0015(4)
C4 0.0132(6) 0.0116(6) 0.0141(6) 0.0005(5) -0.0003(5) 0.0011(5)
O5 0.0249(6) 0.0303(6) 0.0143(5) 0.0048(5) 0.0030(4) 0.0136(5)
C5 0.0163(6) 0.0170(7) 0.0125(6) -0.0001(5) 0.0013(5) 0.0007(5)
C6 0.0176(7) 0.0186(7) 0.0116(6) 0.0026(5) 0.0009(5) 0.0028(5)
O6 0.0253(6) 0.0215(6) 0.0194(6) 0.0064(4) 0.0050(5) 0.0122(5)
O7 0.0167(5) 0.0121(5) 0.0199(5) 0.0006(4) -0.0055(4) 0.0001(4)
O8 0.0175(5) 0.0156(5) 0.0281(6) -0.0026(5) -0.0106(5) 0.0045(4)
O9 0.0158(5) 0.0215(6) 0.0183(5) 0.0057(4) -0.0011(4) 0.0003(4)
O10 0.0172(5) 0.0191(6) 0.0280(6) 0.0077(5) -0.0006(5) 0.0021(4)
O11 0.0314(7) 0.0231(6) 0.0331(7) 0.0142(5) -0.0022(6) 0.0032(5)
O12 0.0189(6) 0.0255(6) 0.0262(6) 0.0060(5) 0.0010(5) -0.0048(5)
O13 0.0266(6) 0.0191(6) 0.0177(6) 0.0003(5) 0.0036(5) -0.0032(5)
O14 0.0459(9) 0.0294(8) 0.0341(8) -0.0047(6) -0.0122(7) 0.0158(7)
O15 0.0276(8) 0.0333(8) 0.0548(11) -0.0029(8) -0.0059(7) 0.0101(6)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Gd1 O4 144.71(4) . . ?
O9 Gd1 O3 84.89(4) . . ?
O4 Gd1 O3 66.93(4) . . ?
O9 Gd1 O7 132.25(4) . . ?
O4 Gd1 O7 69.97(4) . . ?
O3 Gd1 O7 136.73(4) . . ?
O9 Gd1 O6 133.26(4) . 2_655 ?
O4 Gd1 O6 73.02(4) . 2_655 ?
O3 Gd1 O6 95.90(4) . 2_655 ?
O7 Gd1 O6 74.84(4) . 2_655 ?
O9 Gd1 O5 68.86(4) . . ?
O4 Gd1 O5 120.08(4) . . ?
O3 Gd1 O5 75.50(4) . . ?
O7 Gd1 O5 132.30(4) . . ?
O6 Gd1 O5 66.25(4) 2_655 . ?
O9 Gd1 O8 85.78(4) . 2 ?
O4 Gd1 O8 129.13(4) . 2 ?
O3 Gd1 O8 150.01(4) . 2 ?
O7 Gd1 O8 67.09(4) . 2 ?
O6 Gd1 O8 70.56(4) 2_655 2 ?
O5 Gd1 O8 74.54(4) . 2 ?
O9 Gd1 O10 65.21(4) . . ?
O4 Gd1 O10 118.79(4) . . ?
O3 Gd1 O10 132.14(4) . . ?
O7 Gd1 O10 68.18(4) . . ?
O6 Gd1 O10 131.90(4) 2_655 . ?
O5 Gd1 O10 121.07(4) . . ?
O8 Gd1 O10 67.36(4) 2 . ?
O9 Gd1 O13 79.81(4) . . ?
O4 Gd1 O13 72.29(4) . . ?
O3 Gd1 O13 73.43(4) . . ?
O7 Gd1 O13 90.26(4) . . ?
O6 Gd1 O13 145.15(4) 2_655 . ?
O5 Gd1 O13 137.29(4) . . ?
O8 Gd1 O13 132.44(4) 2 . ?
O10 Gd1 O13 65.42(4) . . ?
O9 Gd1 K2 42.46(3) . 2_666 ?
O4 Gd1 K2 102.90(3) . 2_666 ?
O3 Gd1 K2 46.62(3) . 2_666 ?
O7 Gd1 K2 146.47(3) . 2_666 ?
O6 Gd1 K2 136.03(3) 2_655 2_666 ?
O5 Gd1 K2 80.30(3) . 2_666 ?
O8 Gd1 K2 127.97(3) 2 2_666 ?
O10 Gd1 K2 89.33(3) . 2_666 ?
O13 Gd1 K2 57.06(3) . 2_666 ?
O9 Gd1 K3 99.82(3) . 2_556 ?
O4 Gd1 K3 76.39(3) . 2_556 ?
O3 Gd1 K3 116.89(3) . 2_556 ?
O7 Gd1 K3 46.77(3) . 2_556 ?
O6 Gd1 K3 120.40(3) 2_655 2_556 ?
O5 Gd1 K3 163.24(3) . 2_556 ?
O8 Gd1 K3 92.78(3) 2 2_556 ?
O10 Gd1 K3 42.41(3) . 2_556 ?
O13 Gd1 K3 46.68(3) . 2_556 ?
K2 Gd1 K3 99.875(10) 2_666 2_556 ?
O9 Gd1 K1 173.09(3) . 2_665 ?
O4 Gd1 K1 41.91(3) . 2_665 ?
O3 Gd1 K1 101.65(3) . 2_665 ?
O7 Gd1 K1 42.93(3) . 2_665 ?
O6 Gd1 K1 44.54(3) 2_655 2_665 ?
O5 Gd1 K1 110.40(3) . 2_665 ?
O8 Gd1 K1 87.42(3) 2 2_665 ?
O10 Gd1 K1 110.89(3) . 2_665 ?
O13 Gd1 K1 104.03(3) . 2_665 ?
K2 Gd1 K1 144.426(9) 2_666 2_665 ?
K3 Gd1 K1 79.287(9) 2_556 2_665 ?
O15 K1 O14 76.73(5) . . ?
O15 K1 O2 123.57(5) . . ?
O14 K1 O2 78.14(5) . . ?
O15 K1 O12 70.50(5) . 1_665 ?
O14 K1 O12 136.80(5) . 1_665 ?
O2 K1 O12 97.15(4) . 1_665 ?
O15 K1 O4 131.86(5) . 2_665 ?
O14 K1 O4 77.09(4) . 2_665 ?
O2 K1 O4 89.00(4) . 2_665 ?
O12 K1 O4 146.10(4) 1_665 2_665 ?
O15 K1 O7 104.49(5) . 2_665 ?
O14 K1 O7 121.02(5) . 2_665 ?
O2 K1 O7 131.72(4) . 2_665 ?
O12 K1 O7 94.35(4) 1_665 2_665 ?
O4 K1 O7 58.44(3) 2_665 2_665 ?
O15 K1 O6 155.72(5) . 1_565 ?
O14 K1 O6 127.18(5) . 1_565 ?
O2 K1 O6 71.61(4) . 1_565 ?
O12 K1 O6 89.88(4) 1_665 1_565 ?
O4 K1 O6 60.46(4) 2_665 1_565 ?
O7 K1 O6 61.66(3) 2_665 1_565 ?
O15 K1 O1 71.04(5) . . ?
O14 K1 O1 71.32(4) . . ?
O2 K1 O1 53.19(4) . . ?
O12 K1 O1 71.90(4) 1_665 . ?
O4 K1 O1 134.36(3) 2_665 . ?
O7 K1 O1 166.24(3) 2_665 . ?
O6 K1 O1 117.29(4) 1_565 . ?
O15 K1 C4 95.66(5) . 2_665 ?
O14 K1 C4 137.14(5) . 2_665 ?
O2 K1 C4 135.14(4) . 2_665 ?
O12 K1 C4 74.57(4) 1_665 2_665 ?
O4 K1 C4 77.65(4) 2_665 2_665 ?
O7 K1 C4 19.87(3) 2_665 2_665 ?
O6 K1 C4 64.49(4) 1_565 2_665 ?
O1 K1 C4 146.39(4) . 2_665 ?
O15 K1 C2 107.69(5) . . ?
O14 K1 C2 62.12(5) . . ?
O2 K1 C2 18.80(4) . . ?
O12 K1 C2 102.02(4) 1_665 . ?
O4 K1 C2 94.45(4) 2_665 . ?
O7 K1 C2 147.22(4) 2_665 . ?
O6 K1 C2 89.90(4) 1_565 . ?
O1 K1 C2 41.56(3) . . ?
C4 K1 C2 153.93(4) 2_665 . ?
O15 K1 K2 106.99(4) . . ?
O14 K1 K2 116.84(4) . . ?
O2 K1 K2 46.48(3) . . ?
O12 K1 K2 51.52(3) 1_665 . ?
O4 K1 K2 120.81(3) 2_665 . ?
O7 K1 K2 118.56(3) 2_665 . ?
O6 K1 K2 68.32(3) 1_565 . ?
O1 K1 K2 53.18(3) . . ?
C4 K1 K2 105.79(3) 2_665 . ?
C2 K1 K2 56.84(3) . . ?
O15 K1 Gd1 138.61(4) . 2_665 ?
O14 K1 Gd1 111.85(4) . 2_665 ?
O2 K1 Gd1 97.64(3) . 2_665 ?
O12 K1 Gd1 111.34(3) 1_665 2_665 ?
O4 K1 Gd1 34.80(2) 2_665 2_665 ?
O7 K1 Gd1 35.30(2) 2_665 2_665 ?
O6 K1 Gd1 36.04(2) 1_565 2_665 ?
O1 K1 Gd1 150.27(3) . 2_665 ?
C4 K1 Gd1 49.53(3) 2_665 2_665 ?
C2 K1 Gd1 111.92(3) . 2_665 ?
K2 K1 Gd1 104.304(13) . 2_665 ?
O15 K1 H3 91.3 . . ?
O14 K1 H3 15.0 . . ?
O2 K1 H3 72.0 . . ?
O12 K1 H3 149.3 1_665 . ?
O4 K1 H3 64.0 2_665 . ?
O7 K1 H3 114.5 2_665 . ?
O6 K1 H3 112.4 1_565 . ?
O1 K1 H3 79.0 . . ?
C4 K1 H3 133.4 2_665 . ?
C2 K1 H3 59.2 . . ?
K2 K1 H3 116.0 . . ?
Gd1 K1 H3 98.7 2_665 . ?
C1 O1 K3 86.51(10) . 2_656 ?
C1 O1 K2 106.21(11) . . ?
K3 O1 K2 154.99(6) 2_656 . ?
C1 O1 K1 100.32(11) . . ?
K3 O1 K1 85.08(4) 2_656 . ?
K2 O1 K1 71.67(3) . . ?
O1 C1 O3 126.76(16) . . ?
O1 C1 C2 117.72(15) . . ?
O3 C1 C2 115.48(13) . . ?
O1 C1 K3 69.48(10) . 2_656 ?
O3 C1 K3 73.77(9) . 2_656 ?
C2 C1 K3 132.79(10) . 2_656 ?
C2 O2 K2 116.07(11) . . ?
C2 O2 K1 114.69(11) . . ?
K2 O2 K1 85.53(4) . . ?
O2 C2 O4 125.93(15) . . ?
O2 C2 C1 118.36(14) . . ?
O4 C2 C1 115.71(14) . . ?
O2 C2 K2 45.12(9) . . ?
O4 C2 K2 141.16(11) . . ?
C1 C2 K2 86.50(8) . . ?
O2 C2 K1 46.52(9) . . ?
O4 C2 K1 143.62(11) . . ?
C1 C2 K1 83.72(8) . . ?
K2 C2 K1 65.23(3) . . ?
O2 K2 O9 161.35(4) . 2_666 ?
O2 K2 O9 106.38(4) . 1_565 ?
O9 K2 O9 92.08(3) 2_666 1_565 ?
O2 K2 O5 83.03(4) . 1_565 ?
O9 K2 O5 105.54(4) 2_666 1_565 ?
O9 K2 O5 57.12(3) 1_565 1_565 ?
O2 K2 O12 94.96(4) . 1_665 ?
O9 K2 O12 68.21(4) 2_666 1_665 ?
O9 K2 O12 140.81(4) 1_565 1_665 ?
O5 K2 O12 94.61(4) 1_565 1_665 ?
O2 K2 O3 110.16(4) . 2_666 ?
O9 K2 O3 68.38(3) 2_666 2_666 ?
O9 K2 O3 99.15(4) 1_565 2_666 ?
O5 K2 O3 155.94(4) 1_565 2_666 ?
O12 K2 O3 103.84(4) 1_665 2_666 ?
O2 K2 O11 83.96(4) . 1_565 ?
O9 K2 O11 112.07(4) 2_666 1_565 ?
O9 K2 O11 44.01(3) 1_565 1_565 ?
O5 K2 O11 90.24(4) 1_565 1_565 ?
O12 K2 O11 174.87(4) 1_665 1_565 ?
O3 K2 O11 71.96(4) 2_666 1_565 ?
O2 K2 O1 54.66(4) . . ?
O9 K2 O1 110.01(4) 2_666 . ?
O9 K2 O1 147.68(4) 1_565 . ?
O5 K2 O1 132.33(4) 1_565 . ?
O12 K2 O1 71.12(4) 1_665 . ?
O3 K2 O1 69.47(4) 2_666 . ?
O11 K2 O1 104.32(4) 1_565 . ?
O2 K2 C6 92.06(4) . 1_565 ?
O9 K2 C6 106.34(4) 2_666 1_565 ?
O9 K2 C6 22.55(4) 1_565 1_565 ?
O5 K2 C6 70.84(4) 1_565 1_565 ?
O12 K2 C6 162.96(4) 1_665 1_565 ?
O3 K2 C6 88.19(4) 2_666 1_565 ?
O11 K2 C6 22.09(4) 1_565 1_565 ?
O1 K2 C6 125.16(4) . 1_565 ?
O2 K2 O13 103.45(4) . 2_666 ?
O9 K2 O13 59.89(3) 2_666 2_666 ?
O9 K2 O13 145.85(4) 1_565 2_666 ?
O5 K2 O13 144.13(4) 1_565 2_666 ?
O12 K2 O13 50.06(3) 1_665 2_666 ?
O3 K2 O13 54.40(3) 2_666 2_666 ?
O11 K2 O13 125.30(4) 1_565 2_666 ?
O1 K2 O13 50.23(3) . 2_666 ?
C6 K2 O13 142.41(4) 1_565 2_666 ?
O2 K2 C2 18.81(4) . . ?
O9 K2 C2 151.71(4) 2_666 . ?
O9 K2 C2 111.12(4) 1_565 . ?
O5 K2 C2 100.74(4) 1_565 . ?
O12 K2 C2 99.71(4) 1_665 . ?
O3 K2 C2 91.35(4) 2_666 . ?
O11 K2 C2 77.70(4) 1_565 . ?
O1 K2 C2 42.29(4) . . ?
C6 K2 C2 91.91(4) 1_565 . ?
O13 K2 C2 92.47(4) 2_666 . ?
O2 K2 K1 47.99(3) . . ?
O9 K2 K1 115.99(3) 2_666 . ?
O9 K2 K1 135.30(3) 1_565 . ?
O5 K2 K1 81.18(3) 1_565 . ?
O12 K2 K1 47.79(3) 1_665 . ?
O3 K2 K1 122.72(3) 2_666 . ?
O11 K2 K1 131.76(3) 1_565 . ?
O1 K2 K1 55.15(3) . . ?
C6 K2 K1 134.10(3) 1_565 . ?
O13 K2 K1 77.97(2) 2_666 . ?
C2 K2 K1 57.93(3) . . ?
C1 O3 Gd1 120.50(10) . . ?
C1 O3 K3 81.80(9) . 2_656 ?
Gd1 O3 K3 131.18(5) . 2_656 ?
C1 O3 K2 125.42(10) . 2_666 ?
Gd1 O3 K2 97.16(4) . 2_666 ?
K3 O3 K2 102.84(4) 2_656 2_666 ?
O6 C3 O5 126.74(15) . . ?
O6 C3 C3 117.09(17) . 2_655 ?
O5 C3 C3 116.18(17) . 2_655 ?
O11 K3 O10 77.39(4) . 2_556 ?
O11 K3 O15 119.71(5) . 2_656 ?
O10 K3 O15 114.75(4) 2_556 2_656 ?
O11 K3 O1 84.98(4) . 2_656 ?
O10 K3 O1 162.25(4) 2_556 2_656 ?
O15 K3 O1 75.86(5) 2_656 2_656 ?
O11 K3 O14 153.48(5) . 2_656 ?
O10 K3 O14 119.63(4) 2_556 2_656 ?
O15 K3 O14 73.82(5) 2_656 2_656 ?
O1 K3 O14 76.20(4) 2_656 2_656 ?
O11 K3 O3 77.65(4) . 2_656 ?
O10 K3 O3 126.65(4) 2_556 2_656 ?
O15 K3 O3 118.59(4) 2_656 2_656 ?
O1 K3 O3 45.47(4) 2_656 2_656 ?
O14 K3 O3 75.83(5) 2_656 2_656 ?
O11 K3 O13 73.28(4) . 2_556 ?
O10 K3 O13 56.16(4) 2_556 2_556 ?
O15 K3 O13 69.31(4) 2_656 2_556 ?
O1 K3 O13 120.54(4) 2_656 2_556 ?
O14 K3 O13 132.58(5) 2_656 2_556 ?
O3 K3 O13 149.11(4) 2_656 2_556 ?
O11 K3 O7 133.08(4) . 2_556 ?
O10 K3 O7 57.16(3) 2_556 2_556 ?
O15 K3 O7 75.13(5) 2_656 2_556 ?
O1 K3 O7 140.48(4) 2_656 2_556 ?
O14 K3 O7 70.35(4) 2_656 2_556 ?
O3 K3 O7 137.85(4) 2_656 2_556 ?
O13 K3 O7 72.15(3) 2_556 2_556 ?
O11 K3 C1 89.11(4) . 2_656 ?
O10 K3 C1 151.08(4) 2_556 2_656 ?
O15 K3 C1 94.16(5) 2_656 2_656 ?
O1 K3 C1 24.02(4) 2_656 2_656 ?
O14 K3 C1 66.22(5) 2_656 2_656 ?
O3 K3 C1 24.43(4) 2_656 2_656 ?
O13 K3 C1 143.59(4) 2_556 2_656 ?
O7 K3 C1 136.54(4) 2_556 2_656 ?
O11 K3 C4 131.42(4) . 2_556 ?
O10 K3 C4 55.46(4) 2_556 2_556 ?
O15 K3 C4 92.64(5) 2_656 2_556 ?
O1 K3 C4 141.00(4) 2_656 2_556 ?
O14 K3 C4 64.81(4) 2_656 2_556 ?
O3 K3 C4 119.71(4) 2_656 2_556 ?
O13 K3 C4 87.95(4) 2_556 2_556 ?
O7 K3 C4 20.43(3) 2_556 2_556 ?
C1 K3 C4 126.18(4) 2_656 2_556 ?
O11 K3 Gd1 99.56(3) . 2_556 ?
O10 K3 Gd1 37.32(3) 2_556 2_556 ?
O15 K3 Gd1 77.74(4) 2_656 2_556 ?
O1 K3 Gd1 151.72(3) 2_656 2_556 ?
O14 K3 Gd1 105.88(4) 2_656 2_556 ?
O3 K3 Gd1 162.78(3) 2_656 2_556 ?
O13 K3 Gd1 38.09(3) 2_556 2_556 ?
O7 K3 Gd1 36.36(2) 2_556 2_556 ?
C1 K3 Gd1 170.26(3) 2_656 2_556 ?
C4 K3 Gd1 49.93(2) 2_556 2_556 ?
O11 K3 K1 132.69(3) . 2_656 ?
O10 K3 K1 145.69(3) 2_556 2_656 ?
O15 K3 K1 41.32(3) 2_656 2_656 ?
O1 K3 K1 51.41(3) 2_656 2_656 ?
O14 K3 K1 42.12(3) 2_656 2_656 ?
O3 K3 K1 81.93(3) 2_656 2_656 ?
O13 K3 K1 110.60(3) 2_556 2_656 ?
O7 K3 K1 89.23(2) 2_556 2_656 ?
C1 K3 K1 59.29(3) 2_656 2_656 ?
C4 K3 K1 95.74(3) 2_556 2_656 ?
Gd1 K3 K1 111.118(12) 2_556 2_656 ?
C2 O4 Gd1 120.49(10) . . ?
C2 O4 K1 119.35(10) . 2_665 ?
Gd1 O4 K1 103.29(4) . 2_665 ?
O8 C4 O7 124.99(14) . . ?
O8 C4 C4 117.43(16) . 2 ?
O7 C4 C4 117.58(16) . 2 ?
O8 C4 K1 99.09(10) . 2_665 ?
O7 C4 K1 50.59(8) . 2_665 ?
C4 C4 K1 120.97(12) 2 2_665 ?
O8 C4 K3 92.85(9) . 2_556 ?
O7 C4 K3 55.84(8) . 2_556 ?
C4 C4 K3 123.83(13) 2 2_556 ?
K1 C4 K3 96.53(4) 2_665 2_556 ?
C3 O5 Gd1 119.28(10) . . ?
C3 O5 K2 121.42(10) . 1_545 ?
Gd1 O5 K2 115.45(4) . 1_545 ?
O12 C5 O10 126.45(15) . . ?
O12 C5 C6 118.65(14) . . ?
O10 C5 C6 114.90(13) . . ?
O11 C6 O9 125.24(15) . . ?
O11 C6 C5 119.37(14) . . ?
O9 C6 C5 115.39(14) . . ?
O11 C6 K2 69.03(10) . 1_545 ?
O9 C6 K2 59.29(8) . 1_545 ?
C5 C6 K2 159.42(10) . 1_545 ?
C3 O6 Gd1 118.86(10) . 2_655 ?
C3 O6 K1 141.46(10) . 1_545 ?
Gd1 O6 K1 99.42(4) 2_655 1_545 ?
C4 O7 Gd1 119.25(10) . . ?
C4 O7 K1 109.54(10) . 2_665 ?
Gd1 O7 K1 101.76(4) . 2_665 ?
C4 O7 K3 103.73(9) . 2_556 ?
Gd1 O7 K3 96.88(4) . 2_556 ?
K1 O7 K3 126.43(4) 2_665 2_556 ?
C4 O8 Gd1 117.74(10) . 2 ?
C6 O9 Gd1 117.11(10) . . ?
C6 O9 K2 130.17(10) . 2_666 ?
Gd1 O9 K2 102.29(4) . 2_666 ?
C6 O9 K2 98.16(10) . 1_545 ?
Gd1 O9 K2 118.27(5) . 1_545 ?
K2 O9 K2 87.92(3) 2_666 1_545 ?
C5 O10 Gd1 115.55(10) . . ?
C5 O10 K3 142.55(11) . 2_556 ?
Gd1 O10 K3 100.27(4) . 2_556 ?
C6 O11 K3 125.89(12) . . ?
C6 O11 K2 88.88(10) . 1_545 ?
K3 O11 K2 106.45(5) . 1_545 ?
C5 O12 K1 117.59(10) . 1_445 ?
C5 O12 K2 141.27(11) . 1_445 ?
K1 O12 K2 80.69(3) 1_445 1_445 ?
Gd1 O13 K3 95.23(4) . 2_556 ?
Gd1 O13 K2 84.84(4) . 2_666 ?
K3 O13 K2 153.22(5) 2_556 2_666 ?
Gd1 O13 H1 115(2) . . ?
K3 O13 H1 90(2) 2_556 . ?
K2 O13 H1 66(2) 2_666 . ?
Gd1 O13 H2 120.7(19) . . ?
K3 O13 H2 129.0(19) 2_556 . ?
K2 O13 H2 71.4(19) 2_666 . ?
H1 O13 H2 104(3) . . ?
K1 O14 K3 94.11(5) . 2_656 ?
K1 O14 H4 136 . . ?
K3 O14 H4 89(2) 2_656 . ?
K1 O14 H3 94.4 . . ?
K3 O14 H3 158.2 2_656 . ?
H4 O14 H3 98.2 . . ?
K1 O15 K3 95.54(5) . 2_656 ?
K1 O15 H6 107 . . ?
K3 O15 H6 122(2) 2_656 . ?
K1 O15 H5 130.2 . . ?
K3 O15 H5 99.3 2_656 . ?
H6 O15 H5 104.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O9 2.3943(12) . ?
Gd1 O4 2.4045(12) . ?
Gd1 O3 2.4134(12) . ?
Gd1 O7 2.4204(11) . ?
Gd1 O6 2.4455(12) 2_655 ?
Gd1 O5 2.4455(12) . ?
Gd1 O8 2.4699(12) 2 ?
Gd1 O10 2.4976(12) . ?
Gd1 O13 2.5108(13) . ?
Gd1 K2 4.0530(5) 2_666 ?
Gd1 K3 4.0535(5) 2_556 ?
Gd1 K1 4.1003(5) 2_665 ?
K1 O15 2.7329(16) . ?
K1 O14 2.7698(17) . ?
K1 O2 2.7861(15) . ?
K1 O12 2.8061(14) 1_665 ?
K1 O4 2.8141(12) 2_665 ?
K1 O7 2.8528(12) 2_665 ?
K1 O6 2.9152(12) 1_565 ?
K1 O1 3.2319(16) . ?
K1 C4 3.4796(15) 2_665 ?
K1 C2 3.4890(16) . ?
K1 K2 3.7386(6) . ?
K1 H3 2.9276 . ?
O1 C1 1.2369(19) . ?
O1 K3 2.8463(15) 2_656 ?
O1 K2 3.1530(15) . ?
C1 O3 1.268(2) . ?
C1 C2 1.556(2) . ?
C1 K3 3.0336(16) 2_656 ?
O2 C2 1.237(2) . ?
O2 K2 2.7193(14) . ?
C2 O4 1.2640(18) . ?
C2 K2 3.4471(16) . ?
K2 O9 2.8002(13) 2_666 ?
K2 O9 2.8472(13) 1_565 ?
K2 O5 2.8762(13) 1_565 ?
K2 O12 2.9656(13) 1_665 ?
K2 O3 2.9689(13) 2_666 ?
K2 O11 3.0616(15) 1_565 ?
K2 C6 3.2782(16) 1_565 ?
K2 O13 3.4153(15) 2_666 ?
O3 K3 2.9427(13) 2_656 ?
C3 O6 1.2474(19) . ?
C3 O5 1.2496(19) . ?
C3 C3 1.554(3) 2_655 ?
K3 O11 2.7018(14) . ?
K3 O10 2.7781(13) 2_556 ?
K3 O15 2.8299(18) 2_656 ?
K3 O14 2.8571(17) 2_656 ?
K3 O13 2.9615(15) 2_556 ?
K3 O7 2.9746(13) 2_556 ?
K3 C4 3.4920(16) 2_556 ?
C4 O8 1.2512(18) . ?
C4 O7 1.2547(18) . ?
C4 C4 1.545(3) 2 ?
C5 O12 1.2429(19) . ?
C5 O10 1.252(2) . ?
C5 C6 1.564(2) . ?
C6 O11 1.233(2) . ?
C6 O9 1.2702(19) . ?
O13 H1 0.83(3) . ?
O13 H2 0.82(3) . ?
O14 H4 0.84 . ?
O14 H3 0.7576 . ?
O15 H6 0.85 . ?
O15 H5 0.7863 . ?