# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2062134'
loop_
_audit_author_name
_audit_author_address
'Maxim Shmelev'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H52 Cu Dy Na O12, C2 H6 O'
_chemical_formula_sum            'C29 H58 Cu Dy Na O13'
_chemical_formula_weight         863.78
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8623(11)
_cell_length_b                   13.4002(13)
_cell_length_c                   14.7222(18)
_cell_angle_alpha                111.336(4)
_cell_angle_beta                 92.570(4)
_cell_angle_gamma                110.320(3)
_cell_volume                     2004.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0719 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.7235. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62544
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7263
_reflns_number_total             7757
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7757
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+4.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C15A-C16A \\sim C15A-C14A \\sim C16A-C14A \\sim C14-C16 \\sim C16-C15
 with sigma of 0.04
 C13B-C13 \\sim C13B-C15A \\sim C13B-C16A \\sim C13B-C14A \\sim C13B-C14 \\sim
C13B-C16 \\sim C13B-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C18) = Uanis(C21)
Uanis(C2) = Uanis(C3A)
Uanis(C20) = Uanis(C19A)
4. Others
 Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(O13A)=Sof(H13A)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27)=Sof(H27C)=
 Sof(H27D)=1-FVAR(4)
 Sof(O13)=Sof(H13)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(4)
 Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5)
5.a Riding coordinates:
 C14(H14D,H14E,H14F), C15(H15D,H15E,H15F)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C27A(H27A,H27B), C27(H27C,H27D)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C7(H7A,H7B,
 H7C), C26A(H26A,H26B,H26C), C25(H25A,H25B,H25C), C24A(H24A,H24B,H24C),
 C24(H24D,H24E,H24F), C26(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C3A(H3AA,H3AB,H3AC), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C),
 C19A(H19A,H19B,H19C), C21(H21D,H21E,H21F), C19(H19D,H19E,H19F), C20(H20D,H20E,
 H20F), C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C15A(H15A,H15B,H15C),
 C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C), C16(H16D,H16E,H16F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O13(H13), O13A(H13A)
;
_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 0.50058(2) 0.65805(2) 0.22055(2) 0.03300(5) Uani 1 1 d . . . . .
Cu1 Cu 0.46500(4) 0.39495(3) 0.02619(3) 0.03456(9) Uani 1 1 d . . . . .
Na1 Na 0.59086(15) 1.11659(14) 0.60190(11) 0.0632(4) Uani 1 1 d . . . . .
O10 O 0.4293(2) 0.43799(17) -0.08270(16) 0.0328(5) Uani 1 1 d . . . . .
O7 O 0.3279(2) 0.4714(2) 0.13452(18) 0.0493(6) Uani 1 1 d . . . . .
O11 O 0.3420(2) 0.23647(18) -0.03580(17) 0.0450(6) Uani 1 1 d . . . . .
O9 O 0.5257(2) 0.36552(19) 0.13457(17) 0.0462(6) Uani 1 1 d . . . . .
O1 O 0.6080(2) 1.32698(19) 0.91571(17) 0.0454(6) Uani 1 1 d . . . . .
O5 O 0.5693(2) 0.7834(2) 0.38153(17) 0.0478(6) Uani 1 1 d . . . . .
O8 O 0.5649(2) 0.5339(2) 0.26306(17) 0.0481(6) Uani 1 1 d . . . . .
O12 O 0.3432(2) 0.19614(19) -0.19680(18) 0.0490(6) Uani 1 1 d . . . . .
O6 O 0.3225(3) 0.5759(2) 0.2858(2) 0.0626(8) Uani 1 1 d . . . . .
O2 O 0.6001(3) 1.2067(2) 0.76622(18) 0.0559(7) Uani 1 1 d . . . . .
O4 O 0.5989(3) 0.9473(3) 0.5043(2) 0.0794(10) Uani 1 1 d . . . . .
C8 C 0.6333(3) 0.8686(3) 0.4607(2) 0.0424(8) Uani 1 1 d . . . . .
C17 C 0.2800(3) 0.4809(3) 0.2096(3) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.6247(3) 1.2390(3) 0.8591(3) 0.0420(8) Uani 1 1 d . . . . .
C22 C 0.3035(3) 0.1717(3) -0.1268(3) 0.0419(8) Uani 1 1 d . . . . .
C23 C 0.1974(4) 0.0535(3) -0.1543(3) 0.0565(10) Uani 1 1 d . . . . .
C18 C 0.1731(4) 0.3773(4) 0.2107(4) 0.0652(11) Uani 1 1 d . . . . .
C9 C 0.7533(3) 0.8719(3) 0.5048(3) 0.0486(9) Uani 1 1 d . . . . .
C12 C 0.8074(4) 0.8055(5) 0.4233(4) 0.0811(15) Uani 1 1 d . . . . .
H12A H 0.7522 0.7252 0.3918 0.122 Uiso 1 1 calc R U . . .
H12B H 0.8848 0.8110 0.4520 0.122 Uiso 1 1 calc R U . . .
H12C H 0.8193 0.8385 0.3747 0.122 Uiso 1 1 calc R U . . .
C11 C 0.7239(6) 0.8139(6) 0.5766(5) 0.109(2) Uani 1 1 d . . . . .
H11A H 0.6867 0.8539 0.6260 0.164 Uiso 1 1 calc R U . . .
H11B H 0.7981 0.8167 0.6083 0.164 Uiso 1 1 calc R U . . .
H11C H 0.6684 0.7343 0.5410 0.164 Uiso 1 1 calc R U . . .
C10 C 0.8443(5) 0.9969(4) 0.5593(4) 0.0948(18) Uani 1 1 d . . . . .
H10A H 0.8599 1.0338 0.5135 0.142 Uiso 1 1 calc R U . . .
H10B H 0.9196 0.9979 0.5873 0.142 Uiso 1 1 calc R U . . .
H10C H 0.8111 1.0381 0.6115 0.142 Uiso 1 1 calc R U . . .
O3 O 0.7509(4) 1.2620(3) 0.5885(3) 0.1062(14) Uani 1 1 d . . . . .
H3 H 0.7373 1.3199 0.6194 0.159 Uiso 1 1 calc R U . . .
C6 C 0.7869(9) 1.2666(8) 0.5008(6) 0.141(3) Uani 1 1 d . . . . .
H6A H 0.7504 1.3118 0.4809 0.169 Uiso 1 1 calc R U . . .
H6B H 0.7534 1.1882 0.4493 0.169 Uiso 1 1 calc R U . . .
C7 C 0.9113(9) 1.3134(9) 0.5048(8) 0.178(4) Uani 1 1 d . . . . .
H7A H 0.9279 1.2855 0.4390 0.267 Uiso 1 1 calc R U . . .
H7B H 0.9525 1.2906 0.5464 0.267 Uiso 1 1 calc R U . . .
H7C H 0.9402 1.3967 0.5317 0.267 Uiso 1 1 calc R U . . .
C13B C 0.6086(4) 0.3869(3) 0.2946(3) 0.0527(9) Uani 1 1 d D . . . .
C2 C 0.6711(4) 1.1695(3) 0.9023(3) 0.0545(9) Uani 1 1 d . . . . .
C13 C 0.5624(3) 0.4325(3) 0.2252(2) 0.0394(7) Uani 1 1 d D . . . .
C26A C 0.2085(9) -0.0360(5) -0.2500(7) 0.117(4) Uani 0.848(10) 1 d . . P A 1
H26A H 0.2000 -0.0132 -0.3038 0.176 Uiso 0.848(10) 1 calc R U P A 1
H26B H 0.1452 -0.1109 -0.2648 0.176 Uiso 0.848(10) 1 calc R U P A 1
H26C H 0.2873 -0.0401 -0.2415 0.176 Uiso 0.848(10) 1 calc R U P A 1
C25 C 0.0800(6) 0.0706(6) -0.1709(7) 0.108(3) Uani 0.848(10) 1 d . . P A 1
H25A H 0.0692 0.1206 -0.1090 0.162 Uiso 0.848(10) 1 calc R U P A 1
H25B H 0.0119 -0.0034 -0.1962 0.162 Uiso 0.848(10) 1 calc R U P A 1
H25C H 0.0842 0.1054 -0.2179 0.162 Uiso 0.848(10) 1 calc R U P A 1
C24A C 0.2003(8) 0.0120(6) -0.0702(7) 0.100(3) Uani 0.848(10) 1 d . . P A 1
H24A H 0.2768 0.0044 -0.0594 0.151 Uiso 0.848(10) 1 calc R U P A 1
H24B H 0.1339 -0.0619 -0.0883 0.151 Uiso 0.848(10) 1 calc R U P A 1
H24C H 0.1922 0.0677 -0.0104 0.151 Uiso 0.848(10) 1 calc R U P A 1
C24 C 0.152(5) 0.039(4) -0.073(4) 0.100(3) Uani 0.152(10) 1 d . . P A 2
H24D H 0.2191 0.0586 -0.0219 0.151 Uiso 0.152(10) 1 calc R U P A 2
H24E H 0.0977 -0.0409 -0.0926 0.151 Uiso 0.152(10) 1 calc R U P A 2
H24F H 0.1087 0.0884 -0.0483 0.151 Uiso 0.152(10) 1 calc R U P A 2
C26 C 0.257(4) -0.038(3) -0.180(4) 0.094(14) Uani 0.152(10) 1 d . . P A 2
H26D H 0.2680 -0.0601 -0.2477 0.141 Uiso 0.152(10) 1 calc R U P A 2
H26E H 0.2047 -0.1060 -0.1715 0.141 Uiso 0.152(10) 1 calc R U P A 2
H26F H 0.3354 -0.0053 -0.1366 0.141 Uiso 0.152(10) 1 calc R U P A 2
C25A C 0.121(4) 0.013(4) -0.251(4) 0.108(3) Uani 0.152(10) 1 d . . P A 2
H25D H 0.0636 0.0499 -0.2445 0.162 Uiso 0.152(10) 1 calc R U P A 2
H25E H 0.0763 -0.0702 -0.2765 0.162 Uiso 0.152(10) 1 calc R U P A 2
H25F H 0.1713 0.0310 -0.2966 0.162 Uiso 0.152(10) 1 calc R U P A 2
C4 C 0.5597(7) 1.0963(7) 0.9319(7) 0.104(3) Uani 0.860(7) 1 d . . P B 1
H4A H 0.5303 1.1469 0.9801 0.157 Uiso 0.860(7) 1 calc R U P B 1
H4B H 0.5832 1.0503 0.9599 0.157 Uiso 0.860(7) 1 calc R U P B 1
H4C H 0.4959 1.0459 0.8741 0.157 Uiso 0.860(7) 1 calc R U P B 1
C5 C 0.7149(9) 1.0883(7) 0.8267(6) 0.108(3) Uani 0.860(7) 1 d . . P B 1
H5A H 0.6475 1.0316 0.7734 0.162 Uiso 0.860(7) 1 calc R U P B 1
H5B H 0.7478 1.0497 0.8576 0.162 Uiso 0.860(7) 1 calc R U P B 1
H5C H 0.7775 1.1319 0.8009 0.162 Uiso 0.860(7) 1 calc R U P B 1
C3 C 0.7658(8) 1.2512(7) 0.9956(6) 0.114(3) Uani 0.860(7) 1 d . . P B 1
H3A H 0.8317 1.3055 0.9809 0.171 Uiso 0.860(7) 1 calc R U P B 1
H3B H 0.7972 1.2074 1.0210 0.171 Uiso 0.860(7) 1 calc R U P B 1
H3C H 0.7291 1.2927 1.0444 0.171 Uiso 0.860(7) 1 calc R U P B 1
C4A C 0.657(5) 1.194(4) 1.005(3) 0.085(14) Uani 0.140(7) 1 d . . P B 2
H4AA H 0.6303 1.2577 1.0287 0.127 Uiso 0.140(7) 1 calc R U P B 2
H4AB H 0.7337 1.2149 1.0454 0.127 Uiso 0.140(7) 1 calc R U P B 2
H4AC H 0.5966 1.1265 1.0083 0.127 Uiso 0.140(7) 1 calc R U P B 2
C5A C 0.601(4) 1.039(3) 0.835(3) 0.086(14) Uani 0.140(7) 1 d . . P B 2
H5AA H 0.5161 1.0159 0.8410 0.129 Uiso 0.140(7) 1 calc R U P B 2
H5AB H 0.6358 0.9937 0.8544 0.129 Uiso 0.140(7) 1 calc R U P B 2
H5AC H 0.6059 1.0263 0.7668 0.129 Uiso 0.140(7) 1 calc R U P B 2
C3A C 0.808(3) 1.200(3) 0.884(2) 0.0545(9) Uani 0.140(7) 1 d . . P B 2
H3AA H 0.8074 1.1795 0.8148 0.082 Uiso 0.140(7) 1 calc R U P B 2
H3AB H 0.8434 1.1564 0.9068 0.082 Uiso 0.140(7) 1 calc R U P B 2
H3AC H 0.8549 1.2815 0.9208 0.082 Uiso 0.140(7) 1 calc R U P B 2
C20A C 0.0809(8) 0.3245(10) 0.1147(10) 0.158(6) Uani 0.746(8) 1 d . . P C 1
H20A H 0.0513 0.3812 0.1106 0.237 Uiso 0.746(8) 1 calc R U P C 1
H20B H 0.0136 0.2581 0.1132 0.237 Uiso 0.746(8) 1 calc R U P C 1
H20C H 0.1195 0.3008 0.0593 0.237 Uiso 0.746(8) 1 calc R U P C 1
C21A C 0.1217(14) 0.4057(9) 0.3006(12) 0.189(10) Uani 0.746(8) 1 d . . P C 1
H21A H 0.1851 0.4369 0.3580 0.283 Uiso 0.746(8) 1 calc R U P C 1
H21B H 0.0583 0.3365 0.2988 0.283 Uiso 0.746(8) 1 calc R U P C 1
H21C H 0.0879 0.4622 0.3042 0.283 Uiso 0.746(8) 1 calc R U P C 1
C19A C 0.2235(8) 0.2835(7) 0.2039(8) 0.099(3) Uani 0.746(8) 1 d . . P C 1
H19A H 0.2637 0.2694 0.1481 0.148 Uiso 0.746(8) 1 calc R U P C 1
H19B H 0.1571 0.2128 0.1955 0.148 Uiso 0.746(8) 1 calc R U P C 1
H19C H 0.2811 0.3101 0.2639 0.148 Uiso 0.746(8) 1 calc R U P C 1
C21 C 0.1604(17) 0.2706(15) 0.1381(16) 0.0652(11) Uani 0.254(8) 1 d . . P C 2
H21D H 0.1115 0.2562 0.0775 0.098 Uiso 0.254(8) 1 calc R U P C 2
H21E H 0.1210 0.2100 0.1600 0.098 Uiso 0.254(8) 1 calc R U P C 2
H21F H 0.2398 0.2718 0.1268 0.098 Uiso 0.254(8) 1 calc R U P C 2
C19 C 0.0593(15) 0.407(2) 0.2010(19) 0.076(6) Uani 0.254(8) 1 d . . P C 2
H19D H 0.0719 0.4797 0.2543 0.114 Uiso 0.254(8) 1 calc R U P C 2
H19E H -0.0116 0.3465 0.2041 0.114 Uiso 0.254(8) 1 calc R U P C 2
H19F H 0.0471 0.4126 0.1385 0.114 Uiso 0.254(8) 1 calc R U P C 2
C20 C 0.190(3) 0.385(3) 0.319(3) 0.099(3) Uani 0.254(8) 1 d . . P C 2
H20D H 0.2722 0.3947 0.3394 0.148 Uiso 0.254(8) 1 calc R U P C 2
H20E H 0.1331 0.3155 0.3209 0.148 Uiso 0.254(8) 1 calc R U P C 2
H20F H 0.1753 0.4510 0.3621 0.148 Uiso 0.254(8) 1 calc R U P C 2
O13 O 0.2154(7) 0.4676(8) -0.0841(6) 0.090(3) Uiso 0.521(15) 1 d . . P D 1
H13 H 0.2259 0.4888 -0.0235 0.134 Uiso 0.521(15) 1 calc R U P D 1
C27A C 0.097(2) 0.4345(19) -0.1206(16) 0.141(7) Uiso 0.521(15) 1 d . . P D 1
H27A H 0.0850 0.4967 -0.1327 0.170 Uiso 0.521(15) 1 calc R U P D 1
H27B H 0.0487 0.4183 -0.0726 0.170 Uiso 0.521(15) 1 calc R U P D 1
C28A C 0.0589(15) 0.3328(13) -0.2112(11) 0.103(5) Uiso 0.521(15) 1 d . . P D 1
H28A H 0.0088 0.3406 -0.2591 0.154 Uiso 0.521(15) 1 calc R U P D 1
H28B H 0.0124 0.2658 -0.1991 0.154 Uiso 0.521(15) 1 calc R U P D 1
H28C H 0.1295 0.3234 -0.2364 0.154 Uiso 0.521(15) 1 calc R U P D 1
O13A O 0.1922(8) 0.4038(11) -0.0657(7) 0.093(4) Uiso 0.479(15) 1 d . . P D 2
H13A H 0.1854 0.3382 -0.0731 0.140 Uiso 0.479(15) 1 calc R U P D 2
C28 C 0.022(2) 0.354(2) -0.1948(18) 0.159(9) Uiso 0.479(15) 1 d . . P D 2
H28D H 0.0740 0.3771 -0.2378 0.239 Uiso 0.479(15) 1 calc R U P D 2
H28E H -0.0419 0.3831 -0.1927 0.239 Uiso 0.479(15) 1 calc R U P D 2
H28F H -0.0139 0.2707 -0.2198 0.239 Uiso 0.479(15) 1 calc R U P D 2
C27 C 0.0921(18) 0.4006(18) -0.0977(15) 0.120(6) Uiso 0.479(15) 1 d . . P D 2
H27C H 0.1018 0.4814 -0.0703 0.144 Uiso 0.479(15) 1 calc R U P D 2
H27D H 0.0362 0.3641 -0.0624 0.144 Uiso 0.479(15) 1 calc R U P D 2
C15A C 0.7463(5) 0.4317(6) 0.3050(6) 0.101(3) Uani 0.932(9) 1 d D . P E 1
H15A H 0.7667 0.4001 0.2412 0.152 Uiso 0.932(9) 1 calc R U P E 1
H15B H 0.7802 0.4084 0.3504 0.152 Uiso 0.932(9) 1 calc R U P E 1
H15C H 0.7796 0.5151 0.3299 0.152 Uiso 0.932(9) 1 calc R U P E 1
C16A C 0.5529(7) 0.2547(4) 0.2515(4) 0.092(2) Uani 0.932(9) 1 d D . P E 1
H16A H 0.4651 0.2277 0.2391 0.138 Uiso 0.932(9) 1 calc R U P E 1
H16B H 0.5790 0.2283 0.2979 0.138 Uiso 0.932(9) 1 calc R U P E 1
H16C H 0.5793 0.2247 0.1903 0.138 Uiso 0.932(9) 1 calc R U P E 1
C14A C 0.5745(6) 0.4330(5) 0.3954(4) 0.083(2) Uani 0.932(9) 1 d D . P E 1
H14A H 0.6117 0.5165 0.4244 0.124 Uiso 0.932(9) 1 calc R U P E 1
H14B H 0.6032 0.4037 0.4383 0.124 Uiso 0.932(9) 1 calc R U P E 1
H14C H 0.4870 0.4080 0.3873 0.124 Uiso 0.932(9) 1 calc R U P E 1
C14 C 0.711(6) 0.481(6) 0.382(4) 0.09(3) Uiso 0.068(9) 1 d D . P E 2
H14D H 0.7819 0.5235 0.3631 0.139 Uiso 0.068(9) 1 d R U P E 2
H14E H 0.6761 0.5333 0.4213 0.139 Uiso 0.068(9) 1 d R U P E 2
H14F H 0.7336 0.4440 0.4206 0.139 Uiso 0.068(9) 1 d R U P E 2
C16 C 0.498(6) 0.330(7) 0.333(7) 0.18(7) Uiso 0.068(9) 1 d D . P E 2
H16D H 0.4642 0.2478 0.2950 0.277 Uiso 0.068(9) 1 calc R U P E 2
H16E H 0.4374 0.3612 0.3275 0.277 Uiso 0.068(9) 1 calc R U P E 2
H16F H 0.5229 0.3466 0.4018 0.277 Uiso 0.068(9) 1 calc R U P E 2
C15 C 0.658(7) 0.296(5) 0.238(5) 0.08(2) Uiso 0.068(9) 1 d D . P E 2
H15D H 0.5953 0.2308 0.1853 0.121 Uiso 0.068(9) 1 d R U P E 2
H15E H 0.7255 0.3302 0.2109 0.121 Uiso 0.068(9) 1 d R U P E 2
H15F H 0.6855 0.2699 0.2842 0.121 Uiso 0.068(9) 1 d R U P E 2
H10 H 0.365(3) 0.425(3) -0.093(3) 0.028(10) 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
Dy1 Cu1 3.5090(5) . ?
Dy1 Cu1 3.5104(6) 2_665 ?
Dy1 Na1 3.7301(14) 2_676 ?
Dy1 O10 2.337(2) 2_665 ?
Dy1 O7 2.441(2) . ?
Dy1 O1 2.442(2) 2_676 ?
Dy1 O5 2.254(2) . ?
Dy1 O8 2.310(2) . ?
Dy1 O12 2.327(2) 2_665 ?
Dy1 O6 2.436(3) . ?
Dy1 O2 2.452(2) 2_676 ?
Dy1 C1 2.816(3) 2_676 ?
Cu1 Dy1 3.5104(6) 2_665 ?
Cu1 Cu1 3.0371(8) 2_665 ?
Cu1 O10 1.969(2) 2_665 ?
Cu1 O10 1.966(2) . ?
Cu1 O11 1.947(2) . ?
Cu1 O9 1.942(2) . ?
Na1 Dy1 3.7301(14) 2_676 ?
Na1 Na1 3.366(3) 2_676 ?
Na1 O5 2.652(3) 2_676 ?
Na1 O2 2.254(3) . ?
Na1 O4 2.238(3) . ?
Na1 O4 2.370(3) 2_676 ?
Na1 C8 2.870(4) 2_676 ?
Na1 O3 2.277(5) . ?
O10 Dy1 2.337(2) 2_665 ?
O10 Cu1 1.969(2) 2_665 ?
O10 H10 0.72(3) . ?
O7 C17 1.252(4) . ?
O11 C22 1.257(4) . ?
O9 C13 1.257(4) . ?
O1 Dy1 2.442(2) 2_676 ?
O1 C1 1.259(4) . ?
O5 Na1 2.652(3) 2_676 ?
O5 C8 1.261(4) . ?
O8 C13 1.255(4) . ?
O12 Dy1 2.327(2) 2_665 ?
O12 C22 1.255(4) . ?
O6 C17 1.264(4) . ?
O2 Dy1 2.452(2) 2_676 ?
O2 C1 1.260(4) . ?
O4 Na1 2.370(3) 2_676 ?
O4 C8 1.233(4) . ?
C8 Na1 2.870(4) 2_676 ?
C8 C9 1.517(5) . ?
C17 C18 1.526(5) . ?
C1 Dy1 2.816(3) 2_676 ?
C1 C2 1.527(5) . ?
C22 C23 1.536(4) . ?
C23 C26A 1.529(8) . ?
C23 C25 1.511(8) . ?
C23 C24A 1.534(8) . ?
C23 C24 1.38(6) . ?
C23 C26 1.57(4) . ?
C23 C25A 1.46(5) . ?
C18 C20A 1.514(10) . ?
C18 C21A 1.462(11) . ?
C18 C19A 1.544(9) . ?
C18 C21 1.391(18) . ?
C18 C19 1.55(2) . ?
C18 C20 1.55(3) . ?
C9 C12 1.527(6) . ?
C9 C11 1.511(6) . ?
C9 C10 1.518(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O3 H3 0.8200 . ?
O3 C6 1.394(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.377(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13B C13 1.534(4) . ?
C13B C15A 1.511(6) . ?
C13B C16A 1.519(6) . ?
C13B C14A 1.520(6) . ?
C13B C14 1.527(16) . ?
C13B C16 1.519(16) . ?
C13B C15 1.524(16) . ?
C2 C4 1.536(7) . ?
C2 C5 1.502(7) . ?
C2 C3 1.503(8) . ?
C2 C4A 1.46(4) . ?
C2 C5A 1.55(4) . ?
C2 C3A 1.59(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
O13 H13 0.8200 . ?
O13 C27A 1.33(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.43(2) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
O13A H13A 0.8200 . ?
O13A C27 1.24(2) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C28 C27 1.42(3) . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14 H14D 0.9602 . ?
C14 H14E 0.9598 . ?
C14 H14F 0.9601 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C15 H15D 0.9597 . ?
C15 H15E 0.9602 . ?
C15 H15F 0.9600 . ?

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
Cu1 Dy1 Cu1 51.275(12) . 2_665 ?
Cu1 Dy1 Na1 158.13(3) . 2_676 ?
Cu1 Dy1 Na1 129.55(3) 2_665 2_676 ?
O10 Dy1 Cu1 31.96(5) 2_665 2_665 ?
O10 Dy1 Cu1 32.08(5) 2_665 . ?
O10 Dy1 Na1 160.04(6) 2_665 2_676 ?
O10 Dy1 O7 76.69(8) 2_665 . ?
O10 Dy1 O1 77.11(8) 2_665 2_676 ?
O10 Dy1 O6 128.04(8) 2_665 . ?
O10 Dy1 O2 127.20(8) 2_665 2_676 ?
O10 Dy1 C1 101.56(9) 2_665 2_676 ?
O7 Dy1 Cu1 80.28(6) . 2_665 ?
O7 Dy1 Cu1 46.31(6) . . ?
O7 Dy1 Na1 112.52(7) . 2_676 ?
O7 Dy1 O1 73.33(8) . 2_676 ?
O7 Dy1 O2 100.78(9) . 2_676 ?
O7 Dy1 C1 88.79(9) . 2_676 ?
O1 Dy1 Cu1 47.01(6) 2_676 2_665 ?
O1 Dy1 Cu1 80.18(5) 2_676 . ?
O1 Dy1 Na1 88.42(6) 2_676 2_676 ?
O1 Dy1 O2 52.85(8) 2_676 2_676 ?
O1 Dy1 C1 26.51(9) 2_676 2_676 ?
O5 Dy1 Cu1 150.22(6) . . ?
O5 Dy1 Cu1 146.31(7) . 2_665 ?
O5 Dy1 Na1 44.67(7) . 2_676 ?
O5 Dy1 O10 140.73(9) . 2_665 ?
O5 Dy1 O7 133.31(9) . . ?
O5 Dy1 O1 129.60(8) . 2_676 ?
O5 Dy1 O8 86.87(9) . . ?
O5 Dy1 O12 82.61(9) . 2_665 ?
O5 Dy1 O6 81.61(9) . . ?
O5 Dy1 O2 77.95(9) . 2_676 ?
O5 Dy1 C1 103.37(10) . 2_676 ?
O8 Dy1 Cu1 63.45(6) . . ?
O8 Dy1 Cu1 106.33(6) . 2_665 ?
O8 Dy1 Na1 123.90(7) . 2_676 ?
O8 Dy1 O10 74.55(8) . 2_665 ?
O8 Dy1 O7 77.82(9) . . ?
O8 Dy1 O1 143.31(8) . 2_676 ?
O8 Dy1 O12 114.16(9) . 2_665 ?
O8 Dy1 O6 82.33(10) . . ?
O8 Dy1 O2 157.68(9) . 2_676 ?
O8 Dy1 C1 166.56(9) . 2_676 ?
O12 Dy1 Cu1 106.35(6) 2_665 . ?
O12 Dy1 Cu1 63.70(6) 2_665 2_665 ?
O12 Dy1 Na1 89.60(7) 2_665 2_676 ?
O12 Dy1 O10 74.42(8) 2_665 2_665 ?
O12 Dy1 O7 143.83(8) 2_665 . ?
O12 Dy1 O1 79.35(9) 2_665 2_676 ?
O12 Dy1 O6 156.43(9) 2_665 . ?
O12 Dy1 O2 80.30(10) 2_665 2_676 ?
O12 Dy1 C1 76.28(10) 2_665 2_676 ?
O6 Dy1 Cu1 95.98(6) . . ?
O6 Dy1 Cu1 130.07(7) . 2_665 ?
O6 Dy1 Na1 66.90(7) . 2_676 ?
O6 Dy1 O7 52.98(9) . . ?
O6 Dy1 O1 97.54(10) . 2_676 ?
O6 Dy1 O2 79.37(10) . 2_676 ?
O6 Dy1 C1 90.49(10) . 2_676 ?
O2 Dy1 Cu1 131.05(6) 2_676 . ?
O2 Dy1 Cu1 95.24(6) 2_676 2_665 ?
O2 Dy1 Na1 35.76(6) 2_676 2_676 ?
O2 Dy1 C1 26.53(9) 2_676 2_676 ?
C1 Dy1 Cu1 69.83(7) 2_676 2_665 ?
C1 Dy1 Cu1 106.34(7) 2_676 . ?
C1 Dy1 Na1 62.29(8) 2_676 2_676 ?
Dy1 Cu1 Dy1 128.725(12) . 2_665 ?
Cu1 Cu1 Dy1 64.339(14) 2_665 2_665 ?
Cu1 Cu1 Dy1 64.387(15) 2_665 . ?
O10 Cu1 Dy1 96.19(7) 2_665 2_665 ?
O10 Cu1 Dy1 39.01(7) . 2_665 ?
O10 Cu1 Dy1 96.30(6) . . ?
O10 Cu1 Dy1 39.08(7) 2_665 . ?
O10 Cu1 Cu1 39.52(6) . 2_665 ?
O10 Cu1 Cu1 39.44(7) 2_665 2_665 ?
O10 Cu1 O10 78.96(10) . 2_665 ?
O11 Cu1 Dy1 82.38(7) . 2_665 ?
O11 Cu1 Dy1 137.44(7) . . ?
O11 Cu1 Cu1 134.25(7) . 2_665 ?
O11 Cu1 O10 95.00(10) . . ?
O11 Cu1 O10 171.59(10) . 2_665 ?
O9 Cu1 Dy1 137.27(8) . 2_665 ?
O9 Cu1 Dy1 82.44(7) . . ?
O9 Cu1 Cu1 134.20(7) . 2_665 ?
O9 Cu1 O10 95.05(9) . 2_665 ?
O9 Cu1 O10 171.47(11) . . ?
O9 Cu1 O11 91.55(10) . . ?
Na1 Na1 Dy1 126.57(7) 2_676 2_676 ?
O5 Na1 Dy1 36.69(5) 2_676 2_676 ?
O5 Na1 Na1 92.40(8) 2_676 2_676 ?
O5 Na1 C8 26.01(8) 2_676 2_676 ?
O2 Na1 Dy1 39.48(7) . 2_676 ?
O2 Na1 Na1 141.37(13) . 2_676 ?
O2 Na1 O5 73.83(9) . 2_676 ?
O2 Na1 O4 116.62(12) . 2_676 ?
O2 Na1 C8 95.78(11) . 2_676 ?
O2 Na1 O3 96.93(14) . . ?
O4 Na1 Dy1 86.58(8) 2_676 2_676 ?
O4 Na1 Dy1 163.58(12) . 2_676 ?
O4 Na1 Na1 41.56(7) 2_676 2_676 ?
O4 Na1 Na1 44.61(8) . 2_676 ?
O4 Na1 O5 136.88(11) . 2_676 ?
O4 Na1 O5 50.96(8) 2_676 2_676 ?
O4 Na1 O2 134.47(15) . . ?
O4 Na1 O4 86.18(11) . 2_676 ?
O4 Na1 C8 24.95(9) 2_676 2_676 ?
O4 Na1 C8 111.01(11) . 2_676 ?
O4 Na1 O3 107.65(15) . . ?
C8 Na1 Dy1 62.00(7) 2_676 2_676 ?
C8 Na1 Na1 66.43(8) 2_676 2_676 ?
O3 Na1 Dy1 88.77(10) . 2_676 ?
O3 Na1 Na1 120.87(15) . 2_676 ?
O3 Na1 O5 97.21(14) . 2_676 ?
O3 Na1 O4 116.27(18) . 2_676 ?
O3 Na1 C8 108.66(16) . 2_676 ?
Dy1 O10 H10 113(3) 2_665 . ?
Cu1 O10 Dy1 108.84(10) 2_665 2_665 ?
Cu1 O10 Dy1 109.03(10) . 2_665 ?
Cu1 O10 Cu1 101.04(10) . 2_665 ?
Cu1 O10 H10 109(3) . . ?
Cu1 O10 H10 114(3) 2_665 . ?
C17 O7 Dy1 93.3(2) . . ?
C22 O11 Cu1 128.6(2) . . ?
C13 O9 Cu1 128.5(2) . . ?
C1 O1 Dy1 93.5(2) . 2_676 ?
Dy1 O5 Na1 98.64(9) . 2_676 ?
C8 O5 Dy1 162.7(2) . . ?
C8 O5 Na1 86.7(2) . 2_676 ?
C13 O8 Dy1 140.0(2) . . ?
C22 O12 Dy1 139.2(2) . 2_665 ?
C17 O6 Dy1 93.2(2) . . ?
Na1 O2 Dy1 104.77(11) . 2_676 ?
C1 O2 Dy1 93.1(2) . 2_676 ?
C1 O2 Na1 162.1(2) . . ?
Na1 O4 Na1 93.82(11) . 2_676 ?
C8 O4 Na1 164.3(3) . . ?
C8 O4 Na1 100.9(2) . 2_676 ?
O5 C8 Na1 67.30(19) . 2_676 ?
O5 C8 C9 119.0(3) . . ?
O4 C8 Na1 54.16(19) . 2_676 ?
O4 C8 O5 121.5(3) . . ?
O4 C8 C9 119.5(3) . . ?
C9 C8 Na1 173.6(2) . 2_676 ?
O7 C17 O6 119.7(3) . . ?
O7 C17 C18 120.3(3) . . ?
O6 C17 C18 119.9(3) . . ?
O1 C1 Dy1 59.95(17) . 2_676 ?
O1 C1 O2 119.7(3) . . ?
O1 C1 C2 120.3(3) . . ?
O2 C1 Dy1 60.42(18) . 2_676 ?
O2 C1 C2 120.0(3) . . ?
C2 C1 Dy1 170.3(3) . 2_676 ?
O11 C22 C23 117.1(3) . . ?
O12 C22 O11 125.5(3) . . ?
O12 C22 C23 117.4(3) . . ?
C22 C23 C26 105.8(14) . . ?
C26A C23 C22 109.6(4) . . ?
C26A C23 C24A 109.5(6) . . ?
C25 C23 C22 106.9(4) . . ?
C25 C23 C26A 109.8(6) . . ?
C25 C23 C24A 110.8(6) . . ?
C24A C23 C22 110.2(4) . . ?
C24 C23 C22 113(2) . . ?
C24 C23 C26 98(3) . . ?
C24 C23 C25A 124(3) . . ?
C25A C23 C22 112.3(16) . . ?
C25A C23 C26 99(3) . . ?
C17 C18 C19A 106.5(4) . . ?
C17 C18 C19 104.8(9) . . ?
C17 C18 C20 106.1(11) . . ?
C20A C18 C17 108.1(5) . . ?
C20A C18 C19A 104.7(7) . . ?
C21A C18 C17 113.3(5) . . ?
C21A C18 C20A 114.5(9) . . ?
C21A C18 C19A 109.1(8) . . ?
C21 C18 C17 114.1(8) . . ?
C21 C18 C19 113.1(13) . . ?
C21 C18 C20 114.3(14) . . ?
C19 C18 C20 103.4(14) . . ?
C8 C9 C12 110.6(3) . . ?
C8 C9 C10 110.2(3) . . ?
C11 C9 C8 106.6(4) . . ?
C11 C9 C12 109.8(4) . . ?
C11 C9 C10 110.2(4) . . ?
C10 C9 C12 109.5(4) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Na1 O3 H3 102.7 . . ?
C6 O3 Na1 126.5(5) . . ?
C6 O3 H3 109.5 . . ?
O3 C6 H6A 108.2 . . ?
O3 C6 H6B 108.2 . . ?
O3 C6 C7 116.2(8) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15A C13B C13 106.3(3) . . ?
C15A C13B C16A 110.7(5) . . ?
C15A C13B C14A 110.3(4) . . ?
C16A C13B C13 110.9(3) . . ?
C16A C13B C14A 108.8(4) . . ?
C14A C13B C13 109.9(3) . . ?
C14 C13B C13 114(3) . . ?
C16 C13B C13 106(4) . . ?
C16 C13B C14 110(2) . . ?
C16 C13B C15 109(2) . . ?
C15 C13B C13 111(3) . . ?
C15 C13B C14 107(5) . . ?
C1 C2 C4 105.5(4) . . ?
C1 C2 C5A 107.6(13) . . ?
C1 C2 C3A 103.6(10) . . ?
C5 C2 C1 111.9(4) . . ?
C5 C2 C4 108.4(6) . . ?
C5 C2 C3 113.4(6) . . ?
C3 C2 C1 109.7(4) . . ?
C3 C2 C4 107.7(6) . . ?
C4A C2 C1 112.3(14) . . ?
C4A C2 C5A 111(3) . . ?
C4A C2 C3A 116(2) . . ?
C5A C2 C3A 106(2) . . ?
O9 C13 C13B 117.3(3) . . ?
O8 C13 O9 125.1(3) . . ?
O8 C13 C13B 117.6(3) . . ?
C23 C26A H26A 109.5 . . ?
C23 C26A H26B 109.5 . . ?
C23 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C21 H21D 109.5 . . ?
C18 C21 H21E 109.5 . . ?
C18 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
C18 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C27A O13 H13 109.5 . . ?
O13 C27A H27A 109.6 . . ?
O13 C27A H27B 109.6 . . ?
O13 C27A C28A 110.1(16) . . ?
H27A C27A H27B 108.1 . . ?
C28A C27A H27A 109.6 . . ?
C28A C27A H27B 109.6 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 O13A H13A 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
O13A C27 C28 133.0(19) . . ?
O13A C27 H27C 104.0 . . ?
O13A C27 H27D 104.0 . . ?
C28 C27 H27C 104.0 . . ?
C28 C27 H27D 104.0 . . ?
H27C C27 H27D 105.4 . . ?
C13B C15A H15A 109.5 . . ?
C13B C15A H15B 109.5 . . ?
C13B C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13B C16A H16A 109.5 . . ?
C13B C16A H16B 109.5 . . ?
C13B C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C14A H14A 109.5 . . ?
C13B C14A H14B 109.5 . . ?
C13B C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13B C14 H14D 114.0 . . ?
C13B C14 H14E 106.4 . . ?
C13B C14 H14F 107.9 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13B C16 H16D 109.5 . . ?
C13B C16 H16E 109.5 . . ?
C13B C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C13B C15 H15D 110.9 . . ?
C13B C15 H15E 109.5 . . ?
C13B C15 H15F 108.0 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 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
Dy1 O7 C17 O6 8.8(4) . . . . ?
Dy1 O7 C17 C18 -169.4(3) . . . . ?
Dy1 O1 C1 O2 9.4(3) 2_676 . . . ?
Dy1 O1 C1 C2 -168.8(3) 2_676 . . . ?
Dy1 O5 C8 Na1 108.7(8) . . . 2_676 ?
Dy1 O5 C8 O4 109.2(8) . . . . ?
Dy1 O5 C8 C9 -72.8(9) . . . . ?
Dy1 O8 C13 O9 8.0(6) . . . . ?
Dy1 O8 C13 C13B -172.6(3) . . . . ?
Dy1 O12 C22 O11 5.6(6) 2_665 . . . ?
Dy1 O12 C22 C23 -175.3(3) 2_665 . . . ?
Dy1 O6 C17 O7 -8.8(4) . . . . ?
Dy1 O6 C17 C18 169.4(3) . . . . ?
Dy1 O2 C1 O1 -9.4(3) 2_676 . . . ?
Dy1 O2 C1 C2 168.8(3) 2_676 . . . ?
Cu1 O11 C22 O12 4.1(5) . . . . ?
Cu1 O11 C22 C23 -175.0(2) . . . . ?
Cu1 O9 C13 O8 0.9(5) . . . . ?
Cu1 O9 C13 C13B -178.6(2) . . . . ?
Na1 O5 C8 O4 0.5(4) 2_676 . . . ?
Na1 O5 C8 C9 178.5(3) 2_676 . . . ?
Na1 O2 C1 Dy1 174.7(9) . . . 2_676 ?
Na1 O2 C1 O1 165.3(7) . . . . ?
Na1 O2 C1 C2 -16.5(11) . . . . ?
Na1 O4 C8 Na1 -159.7(13) . . . 2_676 ?
Na1 O4 C8 O5 -160.2(10) . . . . ?
Na1 O4 C8 O5 -0.6(4) 2_676 . . . ?
Na1 O4 C8 C9 21.8(14) . . . . ?
Na1 O4 C8 C9 -178.6(3) 2_676 . . . ?
Na1 O3 C6 C7 -142.3(7) . . . . ?
O7 C17 C18 C20A -47.4(8) . . . . ?
O7 C17 C18 C21A -175.4(10) . . . . ?
O7 C17 C18 C19A 64.6(6) . . . . ?
O7 C17 C18 C21 17.8(13) . . . . ?
O7 C17 C18 C19 -106.5(11) . . . . ?
O7 C17 C18 C20 144.5(12) . . . . ?
O11 C22 C23 C26A -148.4(6) . . . . ?
O11 C22 C23 C25 92.7(5) . . . . ?
O11 C22 C23 C24A -27.8(6) . . . . ?
O11 C22 C23 C24 5(3) . . . . ?
O11 C22 C23 C26 -101.6(19) . . . . ?
O11 C22 C23 C25A 151(3) . . . . ?
O1 C1 C2 C4 76.8(5) . . . . ?
O1 C1 C2 C5 -165.6(5) . . . . ?
O1 C1 C2 C3 -38.9(7) . . . . ?
O1 C1 C2 C4A 17(2) . . . . ?
O1 C1 C2 C5A 140(2) . . . . ?
O1 C1 C2 C3A -108.6(12) . . . . ?
O5 C8 C9 C12 28.0(5) . . . . ?
O5 C8 C9 C11 -91.2(5) . . . . ?
O5 C8 C9 C10 149.3(4) . . . . ?
O12 C22 C23 C26A 32.5(7) . . . . ?
O12 C22 C23 C25 -86.4(6) . . . . ?
O12 C22 C23 C24A 153.1(5) . . . . ?
O12 C22 C23 C24 -174(3) . . . . ?
O12 C22 C23 C26 79(2) . . . . ?
O12 C22 C23 C25A -28(3) . . . . ?
O6 C17 C18 C20A 134.4(7) . . . . ?
O6 C17 C18 C21A 6.4(11) . . . . ?
O6 C17 C18 C19A -113.5(6) . . . . ?
O6 C17 C18 C21 -160.4(12) . . . . ?
O6 C17 C18 C19 75.3(11) . . . . ?
O6 C17 C18 C20 -33.7(13) . . . . ?
O2 C1 C2 C4 -101.4(5) . . . . ?
O2 C1 C2 C5 16.3(7) . . . . ?
O2 C1 C2 C3 143.0(6) . . . . ?
O2 C1 C2 C4A -161(2) . . . . ?
O2 C1 C2 C5A -38(2) . . . . ?
O2 C1 C2 C3A 73.2(12) . . . . ?
O4 C8 C9 C12 -153.9(4) . . . . ?
O4 C8 C9 C11 86.9(5) . . . . ?
O4 C8 C9 C10 -32.7(6) . . . . ?
C15A C13B C13 O9 95.9(5) . . . . ?
C15A C13B C13 O8 -83.6(5) . . . . ?
C16A C13B C13 O9 -24.4(5) . . . . ?
C16A C13B C13 O8 156.1(4) . . . . ?
C14A C13B C13 O9 -144.8(4) . . . . ?
C14A C13B C13 O8 35.7(5) . . . . ?
C14 C13B C13 O9 148(4) . . . . ?
C14 C13B C13 O8 -32(4) . . . . ?
C16 C13B C13 O9 -91(3) . . . . ?
C16 C13B C13 O8 89(3) . . . . ?
C15 C13B C13 O9 27(3) . . . . ?
C15 C13B C13 O8 -153(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1Gd
_database_code_depnum_ccdc_archive 'CCDC 2062133'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_vrf_PLAT417_1Gd                 
;
PROBLEM: Short Inter D-H..H-D       H1WB   ..  H1SO    ..       1.77 Ang.  
RESPONSE: The complex crystallizes with four molecules of EtOH; those are 
held by H-bonds with the carboxylate groups, resulting in them being close
to the coordinated water molecules.
;

_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H82 Cu2 Gd2 O22, 4(C2 H6 O)'
_chemical_formula_sum            'C48 H106 Cu2 Gd2 O26'
_chemical_formula_weight         1540.90
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2553(6)
_cell_length_b                   12.5148(6)
_cell_length_c                   13.7686(7)
_cell_angle_alpha                112.7460(10)
_cell_angle_beta                 108.3840(10)
_cell_angle_gamma                102.3690(10)
_cell_volume                     1706.33(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.6463.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16433
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5848
_reflns_number_total             6690
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.045
_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)+(0.0654P)²+0.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2S-C4S'
 2.4 with sigma of 0.02
 O2S-C3S' \\sim O2S-C3S
 with sigma of 0.02
 C4S-C3S \\sim C4S'-C3S'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S') = Uanis(C3S)
Uanis(C4S) = Uanis(C4S')
4. Others
 Sof(C3S')=Sof(H3SC)=Sof(H3SD)=Sof(C4S')=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=1-FVAR(1)
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O9(H9), O2S(H2S), O1S(H1S)
5.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C3S'(H3SC,H3SD), C1S(H1SA,H1SB)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C4S(H4SA,H4SB,H4SC), C4S'(H4SD,H4SE,H4SF), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.23023(2) 0.51014(2) 0.48440(2) 0.03016(8) Uani 1 1 d . . . . .
Cu1 Cu 0.53104(5) 0.50804(5) 0.61938(4) 0.03130(13) Uani 1 1 d . . . . .
O1 O 0.3174(3) 0.3515(3) 0.5189(3) 0.0330(6) Uani 1 1 d . . . . .
O1W O 0.1009(3) 0.4047(4) 0.5458(3) 0.0546(10) Uani 1 1 d . . . . .
H1WA H 0.1376 0.3781 0.5928 0.066 Uiso 1 1 d R U . . .
H1WB H 0.0224 0.3645 0.5003 0.066 Uiso 1 1 d R U . . .
O2 O 0.2246(4) 0.3126(3) 0.3388(3) 0.0487(8) Uani 1 1 d . . . . .
O2W O 0.0116(3) 0.4100(4) 0.3340(3) 0.0543(9) Uani 1 1 d . . . . .
H2WA H -0.0347 0.4422 0.3515 0.065 Uiso 1 1 d R U . . .
H2WB H -0.0202 0.3604 0.2690 0.065 Uiso 1 1 d R U . . .
O3 O 0.1434(3) 0.6681(3) 0.5493(3) 0.0388(7) Uani 1 1 d . . . . .
O4 O 0.3323(3) 0.7427(3) 0.5683(3) 0.0439(8) Uani 1 1 d . . . . .
O5 O 0.3358(3) 0.5975(3) 0.6906(3) 0.0403(7) Uani 1 1 d . . . . .
O6 O 0.5346(3) 0.6221(3) 0.7637(3) 0.0400(7) Uani 1 1 d . . . . .
O7 O 0.6001(3) 0.4222(3) 0.6959(3) 0.0397(7) Uani 1 1 d . . . . .
O8 O 0.7753(3) 0.4601(3) 0.6750(3) 0.0439(8) Uani 1 1 d . . . . .
O9 O 0.5533(2) 0.4256(3) 0.4776(2) 0.0290(6) Uani 1 1 d . . . . .
H9 H 0.5267 0.3449 0.4397 0.035 Uiso 1 1 d R U . . .
C1 C 0.2715(4) 0.2772(4) 0.4104(4) 0.0335(9) Uani 1 1 d . . . . .
C2 C 0.2681(4) 0.1426(4) 0.3637(4) 0.0380(10) Uani 1 1 d . . . . .
C3 C 0.3633(5) 0.1311(5) 0.4589(5) 0.0493(12) Uani 1 1 d . . . . .
H3A H 0.3452 0.1543 0.5270 0.074 Uiso 1 1 calc R U . . .
H3B H 0.4473 0.1872 0.4828 0.074 Uiso 1 1 calc R U . . .
H3C H 0.3581 0.0443 0.4278 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2948(5) 0.1055(5) 0.2572(5) 0.0495(12) Uani 1 1 d . . . . .
H4A H 0.2892 0.0186 0.2262 0.074 Uiso 1 1 calc R U . . .
H4B H 0.3787 0.1612 0.2802 0.074 Uiso 1 1 calc R U . . .
H4C H 0.2337 0.1129 0.1966 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1357(5) 0.0588(5) 0.3286(5) 0.0495(12) Uani 1 1 d . . . . .
H5A H 0.1192 0.0841 0.3976 0.074 Uiso 1 1 calc R U . . .
H5B H 0.1276 -0.0289 0.2973 0.074 Uiso 1 1 calc R U . . .
H5C H 0.0756 0.0675 0.2684 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2398(4) 0.7612(4) 0.5806(4) 0.0342(9) Uani 1 1 d . . . . .
C7 C 0.2396(4) 0.8929(4) 0.6304(4) 0.0373(10) Uani 1 1 d . . . . .
C8 C 0.1503(5) 0.9020(5) 0.5283(5) 0.0522(13) Uani 1 1 d . . . . .
H8A H 0.0662 0.8403 0.4956 0.078 Uiso 1 1 calc R U . . .
H8B H 0.1790 0.8850 0.4670 0.078 Uiso 1 1 calc R U . . .
H8C H 0.1493 0.9865 0.5577 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1936(5) 0.9157(5) 0.7249(5) 0.0507(12) Uani 1 1 d . . . . .
H9A H 0.1085 0.8549 0.6902 0.076 Uiso 1 1 calc R U . . .
H9B H 0.1946 1.0010 0.7576 0.076 Uiso 1 1 calc R U . . .
H9C H 0.2483 0.9060 0.7876 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3697(5) 0.9900(5) 0.6821(5) 0.0513(13) Uani 1 1 d . . . . .
H10A H 0.3983 0.9751 0.6208 0.077 Uiso 1 1 calc R U . . .
H10B H 0.4267 0.9832 0.7457 0.077 Uiso 1 1 calc R U . . .
H10C H 0.3680 1.0742 0.7129 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4409(4) 0.6407(4) 0.7731(4) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.4616(5) 0.7282(5) 0.8992(4) 0.0450(11) Uani 1 1 d . . . . .
C13 C 0.3387(6) 0.7277(7) 0.9009(5) 0.0676(17) Uani 1 1 d . . . . .
H13A H 0.2830 0.6416 0.8709 0.101 Uiso 1 1 calc R U . . .
H13B H 0.3005 0.7611 0.8514 0.101 Uiso 1 1 calc R U . . .
H13C H 0.3529 0.7802 0.9816 0.101 Uiso 1 1 calc R U . . .
C14 C 0.5439(7) 0.8590(6) 0.9334(6) 0.0715(18) Uani 1 1 d . . . . .
H14A H 0.6258 0.8603 0.9386 0.107 Uiso 1 1 calc R U . . .
H14B H 0.5537 0.9198 1.0097 0.107 Uiso 1 1 calc R U . . .
H14C H 0.5053 0.8813 0.8740 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5239(7) 0.6818(7) 0.9813(5) 0.076(2) Uani 1 1 d . . . . .
H15A H 0.4773 0.5919 0.9471 0.113 Uiso 1 1 calc R U . . .
H15B H 0.5246 0.7275 1.0577 0.113 Uiso 1 1 calc R U . . .
H15C H 0.6096 0.6965 0.9917 0.113 Uiso 1 1 calc R U . . .
C16 C 0.7079(4) 0.4185(4) 0.7142(4) 0.0351(9) Uani 1 1 d . . . . .
C17 C 0.7524(4) 0.3587(4) 0.7902(4) 0.0404(10) Uani 1 1 d . . . . .
C18 C 0.7671(6) 0.4404(6) 0.9127(5) 0.0581(14) Uani 1 1 d . . . . .
H18A H 0.8288 0.5249 0.9467 0.087 Uiso 1 1 calc R U . . .
H18B H 0.7950 0.4037 0.9624 0.087 Uiso 1 1 calc R U . . .
H18C H 0.6869 0.4452 0.9078 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8778(5) 0.3515(6) 0.7985(5) 0.0605(15) Uani 1 1 d . . . . .
H19A H 0.9388 0.4358 0.8307 0.091 Uiso 1 1 calc R U . . .
H19B H 0.8682 0.2971 0.7201 0.091 Uiso 1 1 calc R U . . .
H19C H 0.9066 0.3170 0.8501 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6544(6) 0.2273(6) 0.7330(6) 0.0736(19) Uani 1 1 d . . . . .
H20A H 0.6435 0.1780 0.6529 0.110 Uiso 1 1 calc R U . . .
H20B H 0.5752 0.2330 0.7306 0.110 Uiso 1 1 calc R U . . .
H20C H 0.6816 0.1864 0.7787 0.110 Uiso 1 1 calc R U . . .
O2S O -0.0047(6) 0.2098(6) 0.1474(5) 0.1081(19) Uani 1 1 d D . . . .
H2S H 0.0555 0.2361 0.2240 0.130 Uiso 1 1 d R U . A .
C3S C -0.0087(8) 0.2243(9) 0.0522(6) 0.068(2) Uani 0.758(8) 1 d D . P A 1
H3SA H 0.0073 0.3132 0.0734 0.081 Uiso 0.758(8) 1 calc R U P A 1
H3SB H -0.0934 0.1727 -0.0133 0.081 Uiso 0.758(8) 1 calc R U P A 1
C4S C 0.0843(10) 0.1874(10) 0.0115(8) 0.084(3) Uani 0.758(8) 1 d D . P A 1
H4SA H 0.0763 0.1984 -0.0568 0.126 Uiso 0.758(8) 1 calc R U P A 1
H4SB H 0.0686 0.0993 -0.0102 0.126 Uiso 0.758(8) 1 calc R U P A 1
H4SC H 0.1686 0.2404 0.0750 0.126 Uiso 0.758(8) 1 calc R U P A 1
C3S' C -0.010(2) 0.307(2) 0.1067(19) 0.068(2) Uani 0.242(8) 1 d D . P A 2
H3SC H 0.0634 0.3384 0.0950 0.081 Uiso 0.242(8) 1 calc R U P A 2
H3SD H -0.0232 0.3787 0.1593 0.081 Uiso 0.242(8) 1 calc R U P A 2
C4S' C -0.128(2) 0.216(3) -0.0100(18) 0.084(3) Uani 0.242(8) 1 d D . P A 2
H4SD H -0.1068 0.2012 -0.0757 0.126 Uiso 0.242(8) 1 calc R U P A 2
H4SE H -0.1910 0.2531 -0.0166 0.126 Uiso 0.242(8) 1 calc R U P A 2
H4SF H -0.1607 0.1366 -0.0116 0.126 Uiso 0.242(8) 1 calc R U P A 2
O1S O 0.2104(4) 0.2808(5) 0.6408(4) 0.0815(14) Uani 1 1 d . . . . .
H1S H 0.2485 0.3081 0.5967 0.098 Uiso 1 1 d R U . . .
C1S C 0.2641(7) 0.3100(8) 0.7552(6) 0.0784(19) Uani 1 1 d . . . . .
H1SA H 0.3223 0.3991 0.8040 0.094 Uiso 1 1 calc R U . . .
H1SB H 0.3121 0.2573 0.7643 0.094 Uiso 1 1 calc R U . . .
C2S C 0.1668(7) 0.2886(9) 0.7944(6) 0.094(3) Uani 1 1 d . . . . .
H2SA H 0.2050 0.3042 0.8752 0.141 Uiso 1 1 calc R U . . .
H2SB H 0.1068 0.2016 0.7429 0.141 Uiso 1 1 calc R U . . .
H2SC H 0.1239 0.3457 0.7910 0.141 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 2.575(3) . ?
Gd1 O1W 2.404(3) . ?
Gd1 O2 2.479(3) . ?
Gd1 O2W 2.468(3) . ?
Gd1 O3 2.444(3) . ?
Gd1 O4 2.510(3) . ?
Gd1 O5 2.368(3) . ?
Gd1 O8 2.347(3) 2_666 ?
Gd1 O9 2.417(3) 2_666 ?
Gd1 C1 2.908(4) . ?
Gd1 C6 2.857(4) . ?
Cu1 Cu1 3.0448(10) 2_666 ?
Cu1 O6 1.926(3) . ?
Cu1 O7 1.919(3) . ?
Cu1 O9 1.974(3) 2_666 ?
Cu1 O9 1.962(3) . ?
O1 C1 1.259(5) . ?
O1W H1WA 0.8840 . ?
O1W H1WB 0.8594 . ?
O2 C1 1.261(5) . ?
O2W H2WA 0.8077 . ?
O2W H2WB 0.7648 . ?
O3 C6 1.280(5) . ?
O4 C6 1.253(5) . ?
O5 C11 1.243(5) . ?
O6 C11 1.256(5) . ?
O7 C16 1.279(5) . ?
O8 Gd1 2.347(3) 2_666 ?
O8 C16 1.248(5) . ?
O9 Gd1 2.417(3) 2_666 ?
O9 Cu1 1.974(3) 2_666 ?
O9 H9 0.8616 . ?
C1 C2 1.539(6) . ?
C2 C3 1.534(7) . ?
C2 C4 1.521(7) . ?
C2 C5 1.534(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 1.522(6) . ?
C7 C8 1.546(7) . ?
C7 C9 1.529(7) . ?
C7 C10 1.520(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.553(6) . ?
C12 C13 1.513(8) . ?
C12 C14 1.522(8) . ?
C12 C15 1.533(7) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.541(6) . ?
C17 C18 1.522(7) . ?
C17 C19 1.529(7) . ?
C17 C20 1.524(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O2S H2S 0.9499 . ?
O2S C3S 1.378(9) . ?
O2S C3S' 1.532(18) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.502(13) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C3S' C4S' 1.54(2) . ?
C4S' H4SD 0.9800 . ?
C4S' H4SE 0.9800 . ?
C4S' H4SF 0.9800 . ?
O1S H1S 0.9871 . ?
O1S C1S 1.358(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.471(9) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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 Gd1 C1 25.64(11) . . ?
O1 Gd1 C6 147.10(11) . . ?
O1W Gd1 O1 73.09(11) . . ?
O1W Gd1 O2 93.68(13) . . ?
O1W Gd1 O2W 70.29(12) . . ?
O1W Gd1 O3 82.71(12) . . ?
O1W Gd1 O4 126.89(13) . . ?
O1W Gd1 O9 136.89(10) . 2_666 ?
O1W Gd1 C1 80.75(13) . . ?
O1W Gd1 C6 105.46(13) . . ?
O2 Gd1 O1 50.97(10) . . ?
O2 Gd1 O4 139.29(12) . . ?
O2 Gd1 C1 25.52(12) . . ?
O2 Gd1 C6 156.96(12) . . ?
O2W Gd1 O1 112.87(12) . . ?
O2W Gd1 O2 77.65(12) . . ?
O2W Gd1 O4 115.88(12) . . ?
O2W Gd1 C1 93.90(13) . . ?
O2W Gd1 C6 96.58(13) . . ?
O3 Gd1 O1 148.42(10) . . ?
O3 Gd1 O2 153.18(11) . . ?
O3 Gd1 O2W 76.12(11) . . ?
O3 Gd1 O4 52.50(10) . . ?
O3 Gd1 C1 162.83(11) . . ?
O3 Gd1 C6 26.52(11) . . ?
O4 Gd1 O1 131.15(10) . . ?
O4 Gd1 C1 143.90(11) . . ?
O4 Gd1 C6 25.99(11) . . ?
O5 Gd1 O1 73.91(10) . . ?
O5 Gd1 O1W 71.49(12) . . ?
O5 Gd1 O2 124.71(11) . . ?
O5 Gd1 O2W 136.61(11) . . ?
O5 Gd1 O3 79.42(11) . . ?
O5 Gd1 O4 73.30(12) . . ?
O5 Gd1 O9 77.26(10) . 2_666 ?
O5 Gd1 C1 99.55(12) . . ?
O5 Gd1 C6 74.62(12) . . ?
O8 Gd1 O1 119.48(11) 2_666 . ?
O8 Gd1 O1W 142.08(12) 2_666 . ?
O8 Gd1 O2 74.50(12) 2_666 . ?
O8 Gd1 O2W 71.99(12) 2_666 . ?
O8 Gd1 O3 92.07(12) 2_666 . ?
O8 Gd1 O4 74.24(12) 2_666 . ?
O8 Gd1 O5 144.48(11) 2_666 . ?
O8 Gd1 O9 77.54(10) 2_666 2_666 ?
O8 Gd1 C1 98.13(12) 2_666 . ?
O8 Gd1 C6 82.49(12) 2_666 . ?
O9 Gd1 O1 70.18(9) 2_666 . ?
O9 Gd1 O2 80.31(11) 2_666 . ?
O9 Gd1 O2W 146.13(11) 2_666 . ?
O9 Gd1 O3 120.02(10) 2_666 . ?
O9 Gd1 O4 67.99(9) 2_666 . ?
O9 Gd1 C1 75.91(10) 2_666 . ?
O9 Gd1 C6 93.73(11) 2_666 . ?
C6 Gd1 C1 169.15(12) . . ?
O6 Cu1 Cu1 134.71(10) . 2_666 ?
O6 Cu1 O9 96.63(12) . 2_666 ?
O6 Cu1 O9 167.27(13) . . ?
O7 Cu1 Cu1 135.73(10) . 2_666 ?
O7 Cu1 O6 89.25(13) . . ?
O7 Cu1 O9 96.54(12) . . ?
O7 Cu1 O9 172.51(13) . 2_666 ?
O9 Cu1 Cu1 39.45(8) . 2_666 ?
O9 Cu1 Cu1 39.19(8) 2_666 2_666 ?
O9 Cu1 O9 78.64(12) . 2_666 ?
C1 O1 Gd1 92.1(2) . . ?
Gd1 O1W H1WA 116.0 . . ?
Gd1 O1W H1WB 119.1 . . ?
H1WA O1W H1WB 118.3 . . ?
C1 O2 Gd1 96.6(3) . . ?
Gd1 O2W H2WA 115.8 . . ?
Gd1 O2W H2WB 132.5 . . ?
H2WA O2W H2WB 110.8 . . ?
C6 O3 Gd1 95.0(2) . . ?
C6 O4 Gd1 92.7(3) . . ?
C11 O5 Gd1 142.7(3) . . ?
C11 O6 Cu1 124.1(3) . . ?
C16 O7 Cu1 123.7(3) . . ?
C16 O8 Gd1 143.1(3) . 2_666 ?
Gd1 O9 H9 102.9 2_666 . ?
Cu1 O9 Gd1 112.51(12) . 2_666 ?
Cu1 O9 Gd1 108.75(12) 2_666 2_666 ?
Cu1 O9 Cu1 101.36(12) . 2_666 ?
Cu1 O9 H9 111.8 2_666 . ?
Cu1 O9 H9 119.5 . . ?
O1 C1 Gd1 62.2(2) . . ?
O1 C1 O2 119.4(4) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 Gd1 57.9(2) . . ?
O2 C1 C2 119.4(4) . . ?
C2 C1 Gd1 169.7(3) . . ?
C3 C2 C1 110.9(4) . . ?
C4 C2 C1 110.0(4) . . ?
C4 C2 C3 109.8(4) . . ?
C4 C2 C5 110.2(4) . . ?
C5 C2 C1 105.7(4) . . ?
C5 C2 C3 110.1(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 Gd1 58.5(2) . . ?
O3 C6 C7 119.4(4) . . ?
O4 C6 Gd1 61.4(2) . . ?
O4 C6 O3 119.8(4) . . ?
O4 C6 C7 120.7(4) . . ?
C7 C6 Gd1 177.8(3) . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 C9 109.6(4) . . ?
C9 C7 C8 109.8(4) . . ?
C10 C7 C6 110.4(4) . . ?
C10 C7 C8 109.4(4) . . ?
C10 C7 C9 110.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.6(4) . . ?
O5 C11 C12 118.5(4) . . ?
O6 C11 C12 116.0(4) . . ?
C13 C12 C11 110.5(4) . . ?
C13 C12 C14 110.0(5) . . ?
C13 C12 C15 109.3(5) . . ?
C14 C12 C11 106.0(4) . . ?
C14 C12 C15 112.0(5) . . ?
C15 C12 C11 109.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 C17 115.4(4) . . ?
O8 C16 O7 124.0(4) . . ?
O8 C16 C17 120.6(4) . . ?
C18 C17 C16 108.2(4) . . ?
C18 C17 C19 109.2(4) . . ?
C18 C17 C20 111.0(5) . . ?
C19 C17 C16 110.5(4) . . ?
C20 C17 C16 107.9(4) . . ?
C20 C17 C19 110.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3S O2S H2S 137.8 . . ?
C3S' O2S H2S 118.8 . . ?
O2S C3S H3SA 109.0 . . ?
O2S C3S H3SB 109.0 . . ?
O2S C3S C4S 113.1(8) . . ?
H3SA C3S H3SB 107.8 . . ?
C4S C3S H3SA 109.0 . . ?
C4S C3S H3SB 109.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S C3S' H3SC 112.8 . . ?
O2S C3S' H3SD 112.8 . . ?
O2S C3S' C4S' 94.6(13) . . ?
H3SC C3S' H3SD 110.3 . . ?
C4S' C3S' H3SC 112.8 . . ?
C4S' C3S' H3SD 112.8 . . ?
C3S' C4S' H4SD 109.5 . . ?
C3S' C4S' H4SE 109.5 . . ?
C3S' C4S' H4SF 109.5 . . ?
H4SD C4S' H4SE 109.5 . . ?
H4SD C4S' H4SF 109.5 . . ?
H4SE C4S' H4SF 109.5 . . ?
C1S O1S H1S 128.6 . . ?
O1S C1S H1SA 109.8 . . ?
O1S C1S H1SB 109.8 . . ?
O1S C1S C2S 109.5(6) . . ?
H1SA C1S H1SB 108.2 . . ?
C2S C1S H1SA 109.8 . . ?
C2S C1S H1SB 109.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
O1W H1WA O1S 0.88 1.85 2.698(6) 159.3 .
O1W H1WB O3 0.86 1.82 2.635(4) 157.3 2_566
O2W H2WA O1W 0.81 2.37 3.140(5) 159.4 2_566
O2W H2WB O2S 0.76 2.08 2.721(7) 142.3 .
O9 H9 O4 0.86 2.25 2.756(4) 117.9 2_666
O2S H2S O2 0.95 1.90 2.766(7) 150.0 .
O1S H1S O1 0.99 1.73 2.712(5) 177.8 .

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 9.2(4) . . . . ?
Gd1 O1 C1 C2 -168.8(3) . . . . ?
Gd1 O2 C1 O1 -9.7(4) . . . . ?
Gd1 O2 C1 C2 168.4(3) . . . . ?
Gd1 O3 C6 O4 0.5(5) . . . . ?
Gd1 O3 C6 C7 179.5(3) . . . . ?
Gd1 O4 C6 O3 -0.5(4) . . . . ?
Gd1 O4 C6 C7 -179.4(4) . . . . ?
Gd1 O5 C11 O6 -19.6(8) . . . . ?
Gd1 O5 C11 C12 158.8(4) . . . . ?
Gd1 O8 C16 O7 -32.5(8) 2_666 . . . ?
Gd1 O8 C16 C17 147.8(4) 2_666 . . . ?
Gd1 C1 C2 C3 -126.1(16) . . . . ?
Gd1 C1 C2 C4 112.2(17) . . . . ?
Gd1 C1 C2 C5 -6.8(19) . . . . ?
Cu1 O6 C11 O5 -6.3(7) . . . . ?
Cu1 O6 C11 C12 175.2(3) . . . . ?
Cu1 O7 C16 O8 -6.8(6) . . . . ?
Cu1 O7 C16 C17 172.8(3) . . . . ?
O1 C1 C2 C3 -20.0(6) . . . . ?
O1 C1 C2 C4 -141.7(4) . . . . ?
O1 C1 C2 C5 99.4(5) . . . . ?
O2 C1 C2 C3 162.0(4) . . . . ?
O2 C1 C2 C4 40.3(6) . . . . ?
O2 C1 C2 C5 -78.7(5) . . . . ?
O3 C6 C7 C8 -71.1(5) . . . . ?
O3 C6 C7 C9 48.3(6) . . . . ?
O3 C6 C7 C10 169.5(4) . . . . ?
O4 C6 C7 C8 107.8(5) . . . . ?
O4 C6 C7 C9 -132.8(5) . . . . ?
O4 C6 C7 C10 -11.6(6) . . . . ?
O5 C11 C12 C13 9.7(6) . . . . ?
O5 C11 C12 C14 -109.5(5) . . . . ?
O5 C11 C12 C15 129.8(5) . . . . ?
O6 C11 C12 C13 -171.8(5) . . . . ?
O6 C11 C12 C14 69.1(6) . . . . ?
O6 C11 C12 C15 -51.6(6) . . . . ?
O7 C16 C17 C18 -64.4(5) . . . . ?
O7 C16 C17 C19 176.1(4) . . . . ?
O7 C16 C17 C20 55.8(6) . . . . ?
O8 C16 C17 C18 115.2(5) . . . . ?
O8 C16 C17 C19 -4.2(6) . . . . ?
O8 C16 C17 C20 -124.5(5) . . . . ?

_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_01_a
_database_code_depnum_ccdc_archive 'CCDC 2096936'
loop_
_audit_author_name
_audit_author_address
'Maxim Shmelev'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C27 H52 Cu Gd Na O12, C1.568 H4.687 O0.65, C0.432 H1.313 O0.35'
_chemical_formula_sum            'C29 H58 Cu Gd Na O13'
_chemical_formula_weight         858.53
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.636(12)
_cell_length_b                   13.320(13)
_cell_length_c                   14.564(13)
_cell_angle_alpha                111.27(3)
_cell_angle_beta                 92.77(3)
_cell_angle_gamma                109.53(3)
_cell_volume                     1945(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    389
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.7882.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14773
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6700
_reflns_number_total             7531
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+1.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13B-C28B
 1.4 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C15A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C16A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29A) = Uanis(C29B)
Uanis(C28A) = Uanis(C28B)
4. Others
 Sof(O13B)=Sof(H13B)=1-FVAR(1)
 Sof(O13A)=Sof(H13A)=FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=1-FVAR(2)
 Sof(C28B)=Sof(H28C)=Sof(H28D)=FVAR(2)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(3)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(3)
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C15B)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(4)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(4)
5.a Riding coordinates:
 O10(H10), O3(H3), O13A(H13A), O13B(H13B)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C28A(H28A,H28B), C28B(H28C,H28D)
5.c Me refined with riding coordinates:
 C29B(H29D,H29E,H29F)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C7(H7A,H7B,
 H7C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C4(H4A,
 H4B,H4C), C5(H5A,H5B,H5C), C29A(H29A,H29B,H29C), C17B(H17A,H17B,H17C),
 C16A(H16A,H16B,H16C), C15B(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16B(H16D,
 H16E,H16F), C17A(H17D,H17E,H17F)
;
_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 0.50090(2) 0.84531(2) 0.77750(2) 0.01370(7) Uani 1 1 d . . . . .
Cu1 Cu 0.46606(4) 0.89310(4) 1.02548(3) 0.01534(11) Uani 1 1 d . . . . .
Na1 Na 0.40651(15) 0.37914(14) 0.40266(13) 0.0290(4) Uani 1 1 d . . . . .
O5 O 0.4368(2) 0.7212(2) 0.6115(2) 0.0197(6) Uani 1 1 d . . . . .
O6 O 0.6859(3) 0.9320(2) 0.7150(2) 0.0300(7) Uani 1 1 d . . . . .
O10 O 0.4259(3) 0.9398(2) 0.91844(19) 0.0161(6) Uani 1 1 d . . . . .
H10 H 0.357230 0.930781 0.915878 0.016(12) Uiso 1 1 d R . . . .
O1 O 0.3869(2) 0.1723(2) 0.0843(2) 0.0187(6) Uani 1 1 d . . . . .
O8 O 0.3438(2) 0.6958(2) 0.8000(2) 0.0192(6) Uani 1 1 d . . . . .
O11 O 0.5300(2) 0.8592(2) 1.1322(2) 0.0189(6) Uani 1 1 d . . . . .
O7 O 0.6721(3) 1.0337(2) 0.8680(2) 0.0226(7) Uani 1 1 d . . . . .
O9 O 0.3408(2) 0.7357(2) 0.9635(2) 0.0185(6) Uani 1 1 d . . . . .
O12 O 0.5661(3) 1.0273(2) 1.2646(2) 0.0205(6) Uani 1 1 d . . . . .
O4 O 0.4011(3) 0.5539(3) 0.4864(2) 0.0360(9) Uani 1 1 d . . . . .
C24 C 0.6127(4) 0.8780(3) 1.2941(3) 0.0207(9) Uani 1 1 d . . . . .
C23 C 0.5648(4) 0.9250(3) 1.2247(3) 0.0171(8) Uani 1 1 d . . . . .
O2 O 0.3944(3) 0.2930(3) 0.2370(2) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.2419(3) 0.2343(3) 0.4110(3) 0.0448(9) Uani 1 1 d . . . . .
H3 H 0.242713 0.157067 0.373294 0.08(2) Uiso 1 1 d R . . . .
C26 C 0.5772(5) 0.9248(4) 1.3972(3) 0.0336(11) Uani 1 1 d . . . . .
H26A H 0.618045 1.009816 1.428327 0.050 Uiso 1 1 calc R U . . .
H26B H 0.604136 0.891830 1.440441 0.050 Uiso 1 1 calc R U . . .
H26C H 0.486901 0.902611 1.388634 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3676(4) 0.6342(3) 0.5339(3) 0.0213(9) Uani 1 1 d . . . . .
C27 C 0.5601(5) 0.7447(4) 1.2488(4) 0.0350(12) Uani 1 1 d . . . . .
H27A H 0.469134 0.715555 1.236733 0.053 Uiso 1 1 calc R U . . .
H27B H 0.590045 0.717279 1.295527 0.053 Uiso 1 1 calc R U . . .
H27C H 0.587565 0.716022 1.185151 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7234(4) 1.0268(4) 0.7935(4) 0.0244(10) Uani 1 1 d . . . . .
C10 C 0.2608(5) 0.6874(5) 0.4199(4) 0.0365(12) Uani 1 1 d . . . . .
H10A H 0.318369 0.768733 0.453707 0.055 Uiso 1 1 calc R U . . .
H10B H 0.181132 0.684263 0.391122 0.055 Uiso 1 1 calc R U . . .
H10C H 0.295873 0.645116 0.366186 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2405(4) 0.6314(3) 0.4959(3) 0.0176(9) Uani 1 1 d . . . . .
C14 C 0.8279(4) 1.1344(4) 0.7958(4) 0.0369(12) Uani 1 1 d . . . . .
C12 C 0.1918(4) 0.7005(4) 0.5826(3) 0.0264(10) Uani 1 1 d . . . . .
H12A H 0.187436 0.669465 0.634424 0.040 Uiso 1 1 calc R U . . .
H12B H 0.108746 0.693900 0.557595 0.040 Uiso 1 1 calc R U . . .
H12C H 0.248058 0.782524 0.611249 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3301(4) 0.3361(4) 0.0992(3) 0.0236(10) Uani 1 1 d . . . . .
C21 C 0.0728(4) 0.5774(5) 0.8239(5) 0.0475(15) Uani 1 1 d . . . . .
H21A H 0.065365 0.635008 0.885876 0.071 Uiso 1 1 calc R U . . .
H21B H 0.000498 0.504379 0.803200 0.071 Uiso 1 1 calc R U . . .
H21C H 0.076812 0.606601 0.770887 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3021(4) 0.6714(3) 0.8704(3) 0.0188(9) Uani 1 1 d . . . . .
C19 C 0.1922(4) 0.5555(4) 0.8426(3) 0.0245(10) Uani 1 1 d . . . . .
C3 C 0.4485(4) 0.4141(4) 0.0786(4) 0.0381(12) Uani 1 1 d . . . . .
H3A H 0.427800 0.464559 0.051369 0.057 Uiso 1 1 calc R U . . .
H3B H 0.483344 0.365117 0.029875 0.057 Uiso 1 1 calc R U . . .
H3C H 0.509782 0.462003 0.141323 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1481(4) 0.5048(4) 0.4441(3) 0.0297(11) Uani 1 1 d . . . . .
H11A H 0.180683 0.461432 0.388990 0.045 Uiso 1 1 calc R U . . .
H11B H 0.068268 0.503142 0.417273 0.045 Uiso 1 1 calc R U . . .
H11C H 0.136322 0.469072 0.492790 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0738(6) 0.1724(6) 0.4921(5) 0.0632(18) Uani 1 1 d . . . . .
H7A H 0.044777 0.090065 0.446525 0.095 Uiso 1 1 calc R U . . .
H7B H 0.029082 0.210789 0.467066 0.095 Uiso 1 1 calc R U . . .
H7C H 0.058285 0.178978 0.559213 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7536(4) 0.9232(4) 1.3054(4) 0.0360(12) Uani 1 1 d . . . . .
H25A H 0.775765 0.891692 1.239837 0.054 Uiso 1 1 calc R U . . .
H25B H 0.788808 0.898537 1.352052 0.054 Uiso 1 1 calc R U . . .
H25C H 0.786978 1.008336 1.331740 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1884(5) 0.5135(4) 0.9272(4) 0.0479(15) Uani 1 1 d . . . . .
H20A H 0.180363 0.572049 0.988301 0.072 Uiso 1 1 calc R U . . .
H20B H 0.265190 0.501486 0.939900 0.072 Uiso 1 1 calc R U . . .
H20C H 0.117042 0.440058 0.907953 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2074(6) 0.2284(6) 0.4975(5) 0.0661(19) Uani 1 1 d . . . . .
H6A H 0.237038 0.308487 0.550132 0.079 Uiso 1 1 calc R U . . .
H6B H 0.250427 0.185658 0.519196 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1996(5) 0.4626(4) 0.7456(4) 0.0533(16) Uani 1 1 d . . . . .
H22A H 0.124779 0.391753 0.725502 0.080 Uiso 1 1 calc R U . . .
H22B H 0.273095 0.445133 0.757017 0.080 Uiso 1 1 calc R U . . .
H22C H 0.205703 0.491556 0.692311 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2763(6) 0.4135(5) 0.1744(4) 0.0496(15) Uani 1 1 d . . . . .
H4A H 0.339764 0.466027 0.235189 0.074 Uiso 1 1 calc R U . . .
H4B H 0.204534 0.364776 0.191858 0.074 Uiso 1 1 calc R U . . .
H4C H 0.250035 0.459306 0.144508 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3708(4) 0.2623(3) 0.1427(3) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.2405(5) 0.2583(5) 0.0002(4) 0.0482(15) Uani 1 1 d . . . . .
H5A H 0.222492 0.306379 -0.031492 0.072 Uiso 1 1 calc R U . . .
H5B H 0.163175 0.210110 0.011974 0.072 Uiso 1 1 calc R U . . .
H5C H 0.277785 0.208093 -0.044169 0.072 Uiso 1 1 calc R U . . .
O13A O 0.2034(6) 0.9648(10) 0.9212(6) 0.056(4) Uani 0.65(2) 1 d . . P A 2
H13A H 0.256989 1.041814 0.972077 0.084 Uiso 0.65(2) 1 d R U P A 2
C29A C 0.0324(7) 0.8459(6) 0.7914(6) 0.066(2) Uani 0.901(10) 1 d D . P A 2
H29A H 0.089773 0.854278 0.745089 0.099 Uiso 0.901(10) 1 calc R U P A 2
H29B H -0.046704 0.845512 0.764694 0.099 Uiso 0.901(10) 1 calc R U P A 2
H29C H 0.018142 0.772575 0.798677 0.099 Uiso 0.901(10) 1 calc R U P A 2
C28A C 0.0862(18) 0.9431(19) 0.8892(18) 0.080(5) Uani 0.67(5) 1 d D . P A 2
H28A H 0.080107 1.013662 0.884982 0.096 Uiso 0.67(5) 1 calc R U P A 2
H28B H 0.036995 0.925722 0.939005 0.096 Uiso 0.67(5) 1 calc R U P A 2
O13B O 0.1869(9) 0.8890(18) 0.9325(9) 0.046(5) Uani 0.35(2) 1 d D . P A 1
H13B H 0.217610 0.935601 1.004988 0.069 Uiso 0.35(2) 1 d R U P A 1
C28B C 0.085(4) 0.906(4) 0.893(4) 0.080(5) Uani 0.33(5) 1 d D . P A 1
H28C H 0.134080 0.946553 0.854317 0.096 Uiso 0.33(5) 1 calc R U P A 1
H28D H 0.091195 0.971452 0.956629 0.096 Uiso 0.33(5) 1 calc R U P A 1
C29B C -0.033(4) 0.900(6) 0.847(6) 0.066(2) Uani 0.099(10) 1 d D . P A 1
H29D H -0.025987 0.976885 0.851797 0.099 Uiso 0.099(10) 1 calc R U P A 1
H29E H -0.054520 0.845680 0.775908 0.099 Uiso 0.099(10) 1 calc R U P A 1
H29F H -0.098791 0.871384 0.881526 0.099 Uiso 0.099(10) 1 calc R U P A 1
C17B C 0.768(3) 1.221(3) 0.7961(18) 0.020(6) Uiso 0.38(2) 1 d . . P B 2
H17A H 0.714364 1.191591 0.730657 0.030 Uiso 0.38(2) 1 calc R U P B 2
H17B H 0.833085 1.296300 0.809030 0.030 Uiso 0.38(2) 1 calc R U P B 2
H17C H 0.718250 1.229726 0.848742 0.030 Uiso 0.38(2) 1 calc R U P B 2
C16A C 0.9308(13) 1.1776(12) 0.8755(15) 0.073(4) Uani 0.62(2) 1 d . U P B 2
H16A H 0.901060 1.186506 0.938670 0.110 Uiso 0.62(2) 1 calc R U P B 2
H16B H 0.988859 1.253317 0.880932 0.110 Uiso 0.62(2) 1 calc R U P B 2
H16C H 0.973169 1.122818 0.861530 0.110 Uiso 0.62(2) 1 calc R U P B 2
C15B C 0.856(2) 1.1077(16) 0.6776(15) 0.055(5) Uiso 0.38(2) 1 d . . P B 2
H15A H 0.882871 1.041678 0.654946 0.082 Uiso 0.38(2) 1 calc R U P B 2
H15B H 0.921894 1.176735 0.677493 0.082 Uiso 0.38(2) 1 calc R U P B 2
H15C H 0.780265 1.089393 0.632195 0.082 Uiso 0.38(2) 1 calc R U P B 2
C15A C 0.9047(11) 1.1058(8) 0.7217(10) 0.048(4) Uani 0.62(2) 1 d . U P B 1
H15D H 0.939451 1.052615 0.732831 0.073 Uiso 0.62(2) 1 calc R U P B 1
H15E H 0.972513 1.177216 0.728346 0.073 Uiso 0.62(2) 1 calc R U P B 1
H15F H 0.853740 1.068381 0.654011 0.073 Uiso 0.62(2) 1 calc R U P B 1
C16B C 0.9097(13) 1.1962(13) 0.9183(11) 0.023(3) Uiso 0.38(2) 1 d . . P B 1
H16D H 0.854790 1.215284 0.965066 0.035 Uiso 0.38(2) 1 calc R U P B 1
H16E H 0.980354 1.267326 0.928650 0.035 Uiso 0.38(2) 1 calc R U P B 1
H16F H 0.940013 1.140921 0.930464 0.035 Uiso 0.38(2) 1 calc R U P B 1
C17A C 0.778(3) 1.224(2) 0.801(2) 0.061(8) Uani 0.62(2) 1 d . . P B 1
H17D H 0.707228 1.191557 0.745595 0.091 Uiso 0.62(2) 1 calc R U P B 1
H17E H 0.843302 1.290043 0.794760 0.091 Uiso 0.62(2) 1 calc R U P B 1
H17F H 0.751903 1.251676 0.865033 0.091 Uiso 0.62(2) 1 calc R U P B 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 O5 2.288(3) . ?
Gd1 O6 2.467(4) . ?
Gd1 O10 2.364(3) . ?
Gd1 O1 2.471(3) 2_666 ?
Gd1 O8 2.348(3) . ?
Gd1 O7 2.451(3) . ?
Gd1 O12 2.336(3) 2_677 ?
Gd1 O2 2.483(3) 2_666 ?
Cu1 O10 1.965(3) . ?
Cu1 O10 1.978(3) 2_677 ?
Cu1 O11 1.948(3) . ?
Cu1 O9 1.947(3) . ?
Na1 O5 2.572(4) 2_666 ?
Na1 O4 2.385(4) 2_666 ?
Na1 O4 2.226(4) . ?
Na1 O2 2.238(4) . ?
Na1 O3 2.265(5) . ?
O5 C8 1.267(5) . ?
O6 C13 1.276(5) . ?
O10 H10 0.7644 . ?
O1 C1 1.274(5) . ?
O8 C18 1.255(5) . ?
O11 C23 1.265(5) . ?
O7 C13 1.253(5) . ?
O9 C18 1.271(5) . ?
O12 C23 1.266(5) . ?
O4 C8 1.242(5) . ?
C24 C23 1.538(5) . ?
C24 C26 1.539(6) . ?
C24 C27 1.531(6) . ?
C24 C25 1.523(6) . ?
O2 C1 1.268(5) . ?
O3 H3 0.9783 . ?
O3 C6 1.361(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C8 C9 1.537(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 C14 1.526(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.532(6) . ?
C9 C12 1.529(6) . ?
C9 C11 1.535(6) . ?
C14 C17B 1.53(3) . ?
C14 C16A 1.425(12) . ?
C14 C15B 1.70(2) . ?
C14 C15A 1.460(10) . ?
C14 C16B 1.736(15) . ?
C14 C17A 1.48(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 C3 1.542(7) . ?
C2 C4 1.527(6) . ?
C2 C1 1.525(5) . ?
C2 C5 1.513(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.542(7) . ?
C18 C19 1.536(6) . ?
C19 C20 1.525(7) . ?
C19 C22 1.532(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.466(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O13A H13A 0.9832 . ?
O13A C28A 1.32(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C28A 1.460(18) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O13B H13B 0.9831 . ?
O13B C28B 1.411(19) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.47(2) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
O5 Gd1 O6 81.35(12) . . ?
O5 Gd1 O10 141.84(10) . . ?
O5 Gd1 O1 129.06(11) . 2_666 ?
O5 Gd1 O8 83.54(12) . . ?
O5 Gd1 O7 132.96(11) . . ?
O5 Gd1 O12 87.24(11) . 2_677 ?
O5 Gd1 O2 77.25(11) . 2_666 ?
O6 Gd1 O1 96.58(12) . 2_666 ?
O6 Gd1 O2 79.66(12) . 2_666 ?
O10 Gd1 O6 127.60(11) . . ?
O10 Gd1 O1 77.23(11) . 2_666 ?
O10 Gd1 O7 75.97(12) . . ?
O10 Gd1 O2 126.90(10) . 2_666 ?
O1 Gd1 O2 52.68(10) 2_666 2_666 ?
O8 Gd1 O6 156.30(10) . . ?
O8 Gd1 O10 74.54(11) . . ?
O8 Gd1 O1 79.01(11) . 2_666 ?
O8 Gd1 O7 143.21(11) . . ?
O8 Gd1 O2 79.26(13) . 2_666 ?
O7 Gd1 O6 52.99(11) . . ?
O7 Gd1 O1 73.40(11) . 2_666 ?
O7 Gd1 O2 101.88(13) . 2_666 ?
O12 Gd1 O6 82.37(12) 2_677 . ?
O12 Gd1 O10 74.82(11) 2_677 . ?
O12 Gd1 O1 143.31(9) 2_677 2_666 ?
O12 Gd1 O8 115.08(12) 2_677 . ?
O12 Gd1 O7 77.12(12) 2_677 . ?
O12 Gd1 O2 157.77(11) 2_677 2_666 ?
O10 Cu1 Gd1 95.05(11) . 2_677 ?
O10 Cu1 Gd1 40.17(9) 2_677 2_677 ?
O10 Cu1 O10 78.16(13) . 2_677 ?
O11 Cu1 Gd1 83.77(11) . 2_677 ?
O11 Cu1 O10 96.09(13) . 2_677 ?
O11 Cu1 O10 172.01(12) . . ?
O9 Cu1 Gd1 136.50(10) . 2_677 ?
O9 Cu1 O10 171.34(11) . 2_677 ?
O9 Cu1 O10 95.25(13) . . ?
O9 Cu1 O11 90.99(13) . . ?
O5 Na1 Gd1 37.59(7) 2_666 2_666 ?
O4 Na1 Gd1 158.33(13) . 2_666 ?
O4 Na1 Gd1 88.54(10) 2_666 2_666 ?
O4 Na1 O5 52.39(11) 2_666 2_666 ?
O4 Na1 O5 138.16(12) . 2_666 ?
O4 Na1 O4 86.80(13) . 2_666 ?
O4 Na1 O2 126.66(15) . . ?
O4 Na1 O3 112.22(16) . . ?
O2 Na1 Gd1 40.74(8) . 2_666 ?
O2 Na1 O5 76.28(11) . 2_666 ?
O2 Na1 O4 119.28(14) . 2_666 ?
O2 Na1 O3 95.62(15) . . ?
O3 Na1 Gd1 88.56(12) . 2_666 ?
O3 Na1 O5 97.24(15) . 2_666 ?
O3 Na1 O4 118.42(17) . 2_666 ?
Gd1 O5 Na1 99.12(11) . 2_666 ?
C8 O5 Gd1 157.8(3) . . ?
C8 O5 Na1 88.0(2) . 2_666 ?
C13 O6 Gd1 92.2(3) . . ?
Gd1 O10 H10 121.9 . . ?
Cu1 O10 Gd1 107.58(13) . . ?
Cu1 O10 Gd1 107.16(13) 2_677 . ?
Cu1 O10 Cu1 101.84(13) . 2_677 ?
Cu1 O10 H10 111.6 2_677 . ?
Cu1 O10 H10 104.8 . . ?
C1 O1 Gd1 93.5(2) . 2_666 ?
C18 O8 Gd1 139.1(2) . . ?
C23 O11 Cu1 127.2(3) . . ?
C13 O7 Gd1 93.5(2) . . ?
C18 O9 Cu1 127.8(3) . . ?
C23 O12 Gd1 139.7(3) . 2_677 ?
Na1 O4 Na1 93.20(13) . 2_666 ?
C8 O4 Na1 97.4(2) . 2_666 ?
C8 O4 Na1 163.6(3) . . ?
C23 C24 C26 109.4(3) . . ?
C27 C24 C23 111.3(3) . . ?
C27 C24 C26 110.2(4) . . ?
C25 C24 C23 106.6(4) . . ?
C25 C24 C26 109.8(4) . . ?
C25 C24 C27 109.5(4) . . ?
O11 C23 O12 125.5(4) . . ?
O11 C23 C24 117.2(3) . . ?
O12 C23 C24 117.3(3) . . ?
Na1 O2 Gd1 103.23(12) . 2_666 ?
C1 O2 Gd1 93.1(2) . 2_666 ?
C1 O2 Na1 163.7(3) . . ?
Na1 O3 H3 112.7 . . ?
C6 O3 Na1 125.0(4) . . ?
C6 O3 H3 103.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C8 Na1 65.4(2) . 2_666 ?
O5 C8 C9 118.4(4) . . ?
O4 C8 Na1 56.8(2) . 2_666 ?
O4 C8 O5 122.1(4) . . ?
O4 C8 C9 119.5(3) . . ?
C9 C8 Na1 175.7(3) . 2_666 ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C13 C14 120.2(4) . . ?
O7 C13 O6 120.4(4) . . ?
O7 C13 C14 119.4(4) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C10 C9 C8 106.5(3) . . ?
C10 C9 C11 109.8(4) . . ?
C12 C9 C8 110.7(3) . . ?
C12 C9 C10 109.8(4) . . ?
C12 C9 C11 110.3(4) . . ?
C11 C9 C8 109.7(3) . . ?
C13 C14 C17B 106.2(15) . . ?
C13 C14 C15B 108.4(7) . . ?
C13 C14 C16B 102.3(6) . . ?
C17B C14 C15B 94.3(13) . . ?
C16A C14 C13 112.5(7) . . ?
C16A C14 C17B 115.5(13) . . ?
C16A C14 C15B 118.0(15) . . ?
C15A C14 C13 112.7(5) . . ?
C15A C14 C16B 112.6(9) . . ?
C15A C14 C17A 118.6(13) . . ?
C17A C14 C13 109.6(12) . . ?
C17A C14 C16B 99.1(12) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C2 C3 108.9(4) . . ?
C1 C2 C3 106.1(4) . . ?
C1 C2 C4 111.0(4) . . ?
C5 C2 C3 108.2(4) . . ?
C5 C2 C4 112.7(4) . . ?
C5 C2 C1 109.7(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
O8 C18 O9 125.7(4) . . ?
O8 C18 C19 117.8(3) . . ?
O9 C18 C19 116.5(4) . . ?
C18 C19 C21 107.0(4) . . ?
C20 C19 C21 109.7(5) . . ?
C20 C19 C18 111.1(4) . . ?
C20 C19 C22 109.9(4) . . ?
C22 C19 C21 108.4(4) . . ?
C22 C19 C18 110.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C6 C7 116.0(5) . . ?
O3 C6 H6A 108.3 . . ?
O3 C6 H6B 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C1 Gd1 60.0(2) . 2_666 ?
O1 C1 C2 119.8(4) . . ?
O2 C1 Gd1 60.5(2) . 2_666 ?
O2 C1 O1 119.6(4) . . ?
O2 C1 C2 120.5(4) . . ?
C2 C1 Gd1 167.6(3) . 2_666 ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28A O13A H13A 120.1 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
O13A C28A C29A 113.4(17) . . ?
O13A C28A H28A 108.9 . . ?
O13A C28A H28B 108.9 . . ?
C29A C28A H28A 108.9 . . ?
C29A C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C28B O13B H13B 113.6 . . ?
O13B C28B H28C 93.5 . . ?
O13B C28B H28D 93.5 . . ?
O13B C28B C29B 169(5) . . ?
H28C C28B H28D 103.1 . . ?
C29B C28B H28C 93.5 . . ?
C29B C28B H28D 93.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C14 C17B H17A 109.5 . . ?
C14 C17B H17B 109.5 . . ?
C14 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C15B H15A 109.5 . . ?
C14 C15B H15B 109.5 . . ?
C14 C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 O5 C8 Na1 -109.4(7) . . . 2_666 ?
Gd1 O5 C8 O4 -114.0(7) . . . . ?
Gd1 O5 C8 C9 68.3(8) . . . . ?
Gd1 O6 C13 O7 9.7(4) . . . . ?
Gd1 O6 C13 C14 -167.8(4) . . . . ?
Gd1 O1 C1 O2 -10.9(4) 2_666 . . . ?
Gd1 O1 C1 C2 165.7(3) 2_666 . . . ?
Gd1 O8 C18 O9 2.3(7) . . . . ?
Gd1 O8 C18 C19 -179.6(3) . . . . ?
Gd1 O7 C13 O6 -9.8(4) . . . . ?
Gd1 O7 C13 C14 167.7(3) . . . . ?
Gd1 O12 C23 O11 8.6(7) 2_677 . . . ?
Gd1 O12 C23 C24 -173.1(3) 2_677 . . . ?
Gd1 O2 C1 O1 10.9(4) 2_666 . . . ?
Gd1 O2 C1 C2 -165.7(3) 2_666 . . . ?
Cu1 O11 C23 O12 -1.3(6) . . . . ?
Cu1 O11 C23 C24 -179.6(3) . . . . ?
Cu1 O9 C18 O8 4.4(6) . . . . ?
Cu1 O9 C18 C19 -173.6(3) . . . . ?
Na1 O5 C8 O4 -4.6(5) 2_666 . . . ?
Na1 O5 C8 C9 177.8(4) 2_666 . . . ?
Na1 O4 C8 Na1 129.7(12) . . . 2_666 ?
Na1 O4 C8 O5 5.0(5) 2_666 . . . ?
Na1 O4 C8 O5 134.7(9) . . . . ?
Na1 O4 C8 C9 -47.7(13) . . . . ?
Na1 O4 C8 C9 -177.4(3) 2_666 . . . ?
Na1 O2 C1 Gd1 -177.7(11) . . . 2_666 ?
Na1 O2 C1 O1 -166.8(8) . . . . ?
Na1 O2 C1 C2 16.6(13) . . . . ?
Na1 O3 C6 C7 147.9(5) . . . . ?
O5 C8 C9 C10 91.3(5) . . . . ?
O5 C8 C9 C12 -28.0(5) . . . . ?
O5 C8 C9 C11 -149.9(4) . . . . ?
O6 C13 C14 C17B 110.4(11) . . . . ?
O6 C13 C14 C16A -122.3(11) . . . . ?
O6 C13 C14 C15B 10.1(10) . . . . ?
O6 C13 C14 C15A -21.5(9) . . . . ?
O6 C13 C14 C16B -142.7(6) . . . . ?
O6 C13 C14 C17A 112.9(12) . . . . ?
O8 C18 C19 C21 -85.0(5) . . . . ?
O8 C18 C19 C20 155.3(4) . . . . ?
O8 C18 C19 C22 32.9(5) . . . . ?
O7 C13 C14 C17B -67.1(11) . . . . ?
O7 C13 C14 C16A 60.2(11) . . . . ?
O7 C13 C14 C15B -167.4(9) . . . . ?
O7 C13 C14 C15A 160.9(8) . . . . ?
O7 C13 C14 C16B 39.8(7) . . . . ?
O7 C13 C14 C17A -64.7(12) . . . . ?
O9 C18 C19 C21 93.3(5) . . . . ?
O9 C18 C19 C20 -26.5(6) . . . . ?
O9 C18 C19 C22 -148.9(4) . . . . ?
O4 C8 C9 C10 -86.4(5) . . . . ?
O4 C8 C9 C12 154.3(4) . . . . ?
O4 C8 C9 C11 32.3(6) . . . . ?
C26 C24 C23 O11 -146.3(4) . . . . ?
C26 C24 C23 O12 35.2(5) . . . . ?
C27 C24 C23 O11 -24.2(5) . . . . ?
C27 C24 C23 O12 157.3(4) . . . . ?
C3 C2 C1 Gd1 5.3(15) . . . 2_666 ?
C3 C2 C1 O1 -80.3(5) . . . . ?
C3 C2 C1 O2 96.3(5) . . . . ?
C25 C24 C23 O11 95.1(4) . . . . ?
C25 C24 C23 O12 -83.4(5) . . . . ?
C4 C2 C1 Gd1 -112.9(13) . . . 2_666 ?
C4 C2 C1 O1 161.6(4) . . . . ?
C4 C2 C1 O2 -21.8(6) . . . . ?
C5 C2 C1 Gd1 121.9(12) . . . 2_666 ?
C5 C2 C1 O1 36.4(6) . . . . ?
C5 C2 C1 O2 -147.0(4) . . . . ?

_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2096937'
loop_
_audit_author_name
_audit_author_address
'Maxim Shmelev'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H52 Cu Na O12 Tb, C2 H6 O'
_chemical_formula_sum            'C29 H58 Cu Na O13 Tb'
_chemical_formula_weight         860.20
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6772(16)
_cell_length_b                   13.2658(16)
_cell_length_c                   14.5526(19)
_cell_angle_alpha                111.418(5)
_cell_angle_beta                 92.764(4)
_cell_angle_gamma                109.635(4)
_cell_volume                     1938.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.7983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16892
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6068
_reflns_number_total             7305
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7305
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O13B-C28B = O13A-C28A
 1.35 with sigma of 0.02
 C14-C15B \\sim C14-C17B \\sim C14-C16B \\sim C14-C15A \\sim C14-C17A \\sim
C14-C16A \\sim C14-C13
 with sigma of 0.02
 C15B-C17B \\sim C15B-C16B \\sim C17B-C16B \\sim C15A-C17A \\sim C15A-C16A
\\sim C17A-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C17B) = Uanis(C16B)
Uanis(C15B) = Uanis(C17B)
4. Others
 Sof(O13B)=Sof(H)=Sof(C28B)=Sof(HA)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(HE)=1-FVAR(1)
 Sof(HF)=Sof(HG)=Sof(HH)=Sof(O13A)=Sof(HI)=Sof(C28A)=Sof(HJ)=Sof(HK)=FVAR(1)
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(2)
5.a Riding coordinates:
 O10(H10), O13B(H), O13A(HI)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C28B(HA,HB), C28A(HJ,HK)
5.c Me refined with riding coordinates:
 C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C27(H27A,
 H27B,H27C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C7(H7A,
 H7B,H7C), C22(H22A,H22B,H22C), C29B(HC,HD,HE), C29B(HF,HG,HH), C15B(H15A,H15B,
 H15C), C17B(H17A,H17B,H17C), C16B(H16A,H16B,H16C), C15A(H15D,H15E,H15F)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
Tb1 Tb 0.49935(2) 0.15440(2) 0.22235(2) 0.01448(7) Uani 1 1 d . . . . .
Cu1 Cu 0.53473(5) 0.10740(4) -0.02508(4) 0.01500(13) Uani 1 1 d . . . . .
Na1 Na 0.59381(18) 0.62113(14) 0.59740(14) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.6134(3) 0.8295(2) 0.9160(2) 0.0174(7) Uani 1 1 d . . . . .
O9 O 0.6595(3) 0.2661(2) 0.0384(2) 0.0189(7) Uani 1 1 d . . . . .
O11 O 0.4711(3) 0.1413(2) -0.1319(2) 0.0187(7) Uani 1 1 d . . . . .
O10 O 0.5742(3) 0.0610(2) 0.0827(2) 0.0143(7) Uani 1 1 d . . . . .
H10 H 0.651104 0.067729 0.085292 0.022 Uiso 1 1 d R U . . .
O5 O 0.5618(3) 0.2773(2) 0.3874(2) 0.0201(7) Uani 1 1 d . . . . .
O7 O 0.3317(3) -0.0341(2) 0.1310(2) 0.0211(7) Uani 1 1 d . . . . .
O8 O 0.6548(3) 0.3052(2) 0.2014(2) 0.0191(7) Uani 1 1 d . . . . .
O12 O 0.4355(3) -0.0271(2) -0.2642(2) 0.0196(7) Uani 1 1 d . . . . .
O2 O 0.6025(3) 0.7072(2) 0.7631(2) 0.0236(8) Uani 1 1 d . . . . .
O6 O 0.3141(3) 0.0669(2) 0.2824(3) 0.0274(8) Uani 1 1 d . . . . .
O3 O 0.7608(4) 0.7680(3) 0.5913(3) 0.0394(10) Uani 1 1 d . . . . .
H3 H 0.758232 0.831610 0.630495 0.059 Uiso 1 1 calc R U . . .
O4 O 0.5976(3) 0.4453(3) 0.5134(3) 0.0352(10) Uani 1 1 d . . . . .
C8 C 0.6316(4) 0.3649(3) 0.4658(3) 0.0215(11) Uani 1 1 d . . . . .
C1 C 0.6277(4) 0.7381(3) 0.8571(3) 0.0178(10) Uani 1 1 d . . . . .
C9 C 0.7590(4) 0.3689(4) 0.5032(3) 0.0202(10) Uani 1 1 d . . . . .
C13 C 0.2774(4) -0.0280(4) 0.2041(4) 0.0218(11) Uani 1 1 d D . . . .
C2 C 0.6697(4) 0.6643(4) 0.9002(4) 0.0219(11) Uani 1 1 d . . . . .
C19 C 0.8061(4) 0.4484(4) 0.1603(4) 0.0263(12) Uani 1 1 d . . . . .
O13B O 0.7962(5) 0.0388(6) 0.0800(4) 0.052(2) Uani 0.802(14) 1 d D . P A 2
H H 0.766239 -0.028507 0.033318 0.078 Uiso 0.802(14) 1 d R U P A 2
C23 C 0.4373(4) 0.0753(3) -0.2251(3) 0.0184(10) Uani 1 1 d . . . . .
C26 C 0.4236(5) 0.0744(4) -0.3969(4) 0.0323(13) Uani 1 1 d . . . . .
H26A H 0.513567 0.096300 -0.388658 0.048 Uiso 1 1 calc R U . . .
H26B H 0.396697 0.107275 -0.440211 0.048 Uiso 1 1 calc R U . . .
H26C H 0.382234 -0.011104 -0.427713 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5524(5) 0.5863(4) 0.9221(4) 0.0348(13) Uani 1 1 d . . . . .
H4A H 0.518163 0.635855 0.970929 0.052 Uiso 1 1 calc R U . . .
H4B H 0.573949 0.536360 0.949639 0.052 Uiso 1 1 calc R U . . .
H4C H 0.490707 0.537266 0.859527 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3896(4) 0.1223(3) -0.2940(3) 0.0207(11) Uani 1 1 d . . . . .
C14 C 0.1708(4) -0.1362(4) 0.1978(4) 0.0322(13) Uani 1 1 d D . . . .
C10 C 0.8069(4) 0.3000(4) 0.4174(4) 0.0250(11) Uani 1 1 d . . . . .
H10A H 0.750292 0.217606 0.388302 0.038 Uiso 1 1 calc R U . . .
H10B H 0.889412 0.306306 0.442665 0.038 Uiso 1 1 calc R U . . .
H10C H 0.811937 0.331433 0.365718 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7392(5) 0.3138(4) 0.5806(4) 0.0346(13) Uani 1 1 d . . . . .
H11A H 0.701288 0.354870 0.632732 0.052 Uiso 1 1 calc R U . . .
H11B H 0.819277 0.320500 0.611655 0.052 Uiso 1 1 calc R U . . .
H11C H 0.684461 0.231020 0.546775 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6973(4) 0.3307(3) 0.1314(3) 0.0193(10) Uani 1 1 d . . . . .
C20 C 0.9246(5) 0.4283(5) 0.1811(5) 0.0448(16) Uani 1 1 d . . . . .
H20A H 0.918977 0.397478 0.233274 0.067 Uiso 1 1 calc R U . . .
H20B H 0.996191 0.502595 0.204135 0.067 Uiso 1 1 calc R U . . .
H20C H 0.934633 0.371898 0.119264 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2487(5) 0.0762(4) -0.3063(4) 0.0352(14) Uani 1 1 d . . . . .
H25A H 0.215294 -0.009620 -0.335250 0.053 Uiso 1 1 calc R U . . .
H25B H 0.214159 0.103210 -0.351194 0.053 Uiso 1 1 calc R U . . .
H25C H 0.226070 0.105279 -0.240446 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7225(6) 0.5880(5) 0.8258(5) 0.0455(16) Uani 1 1 d . . . . .
H3A H 0.659623 0.535922 0.764355 0.068 Uiso 1 1 calc R U . . .
H3B H 0.747523 0.540990 0.855128 0.068 Uiso 1 1 calc R U . . .
H3C H 0.794912 0.637212 0.809357 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4429(5) 0.2561(4) -0.2482(4) 0.0350(14) Uani 1 1 d . . . . .
H27A H 0.416472 0.285093 -0.184045 0.053 Uiso 1 1 calc R U . . .
H27B H 0.412724 0.283966 -0.294499 0.053 Uiso 1 1 calc R U . . .
H27C H 0.533608 0.285079 -0.236775 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7619(5) 0.7424(4) 0.9987(4) 0.0428(17) Uani 1 1 d . . . . .
H5A H 0.835547 0.795203 0.986685 0.064 Uiso 1 1 calc R U . . .
H5B H 0.785981 0.693821 1.026601 0.064 Uiso 1 1 calc R U . . .
H5C H 0.723677 0.788546 1.046528 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8505(4) 0.4967(4) 0.5553(4) 0.0293(12) Uani 1 1 d . . . . .
H12A H 0.861334 0.532680 0.506624 0.044 Uiso 1 1 calc R U . . .
H12B H 0.930556 0.499241 0.581911 0.044 Uiso 1 1 calc R U . . .
H12C H 0.817899 0.539861 0.610691 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8114(6) 0.4899(4) 0.0757(4) 0.0477(19) Uani 1 1 d . . . . .
H21A H 0.823818 0.432584 0.015882 0.071 Uiso 1 1 calc R U . . .
H21B H 0.880398 0.565675 0.096669 0.071 Uiso 1 1 calc R U . . .
H21C H 0.733439 0.498314 0.059983 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7945(6) 0.7776(6) 0.5040(5) 0.0582(19) Uani 1 1 d . . . . .
H6A H 0.755616 0.826020 0.487113 0.070 Uiso 1 1 calc R U . . .
H6B H 0.760637 0.698628 0.448455 0.070 Uiso 1 1 calc R U . . .
C7 C 0.9291(6) 0.8293(5) 0.5096(5) 0.0534(17) Uani 1 1 d . . . . .
H7A H 0.945361 0.821876 0.442418 0.080 Uiso 1 1 calc R U . . .
H7B H 0.970099 0.788144 0.534366 0.080 Uiso 1 1 calc R U . . .
H7C H 0.961432 0.912274 0.555556 0.080 Uiso 1 1 calc R U . . .
C22 C 0.7938(6) 0.5402(4) 0.2570(4) 0.0479(17) Uani 1 1 d . . . . .
H22A H 0.720891 0.557114 0.243229 0.072 Uiso 1 1 calc R U . . .
H22B H 0.868231 0.612172 0.279972 0.072 Uiso 1 1 calc R U . . .
H22C H 0.784427 0.509695 0.309414 0.072 Uiso 1 1 calc R U . . .
C28B C 0.9153(7) 0.0611(8) 0.1194(8) 0.052(3) Uani 0.802(14) 1 d D . P A 2
HA H 0.967503 0.071830 0.069441 0.062 Uiso 0.802(14) 1 calc R U P A 2
HB H 0.916571 -0.008541 0.129226 0.062 Uiso 0.802(14) 1 calc R U P A 2
C29B C 0.9682(7) 0.1583(5) 0.2100(5) 0.068(2) Uani 1 1 d . . . . .
HC H 0.982235 0.229587 0.198740 0.103 Uiso 0.802(14) 1 calc R U P A 2
HD H 1.047522 0.160008 0.237423 0.103 Uiso 0.802(14) 1 calc R U P A 2
HE H 0.912346 0.153783 0.257740 0.103 Uiso 0.802(14) 1 calc R U P A 2
HF H 0.936558 0.220578 0.238007 0.103 Uiso 0.198(14) 1 calc R U P A 1
HG H 1.058979 0.192591 0.222057 0.103 Uiso 0.198(14) 1 calc R U P A 1
HH H 0.942022 0.103472 0.242444 0.103 Uiso 0.198(14) 1 calc R U P A 1
C15B C 0.0916(8) -0.1946(7) 0.0867(7) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H15A H 0.054963 -0.141743 0.077097 0.051 Uiso 0.662(18) 1 calc R U P B 2
H15B H 0.025482 -0.268872 0.076471 0.051 Uiso 0.662(18) 1 calc R U P B 2
H15C H 0.145543 -0.209039 0.038012 0.051 Uiso 0.662(18) 1 calc R U P B 2
C17B C 0.0899(8) -0.1079(6) 0.2698(7) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H17A H 0.135350 -0.078945 0.338577 0.051 Uiso 0.662(18) 1 calc R U P B 2
H17B H 0.016428 -0.178505 0.256164 0.051 Uiso 0.662(18) 1 calc R U P B 2
H17C H 0.064352 -0.047571 0.262645 0.051 Uiso 0.662(18) 1 calc R U P B 2
C16B C 0.2300(10) -0.2186(9) 0.2068(10) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H16A H 0.283769 -0.229140 0.157382 0.051 Uiso 0.662(18) 1 calc R U P B 2
H16B H 0.165089 -0.294578 0.194090 0.051 Uiso 0.662(18) 1 calc R U P B 2
H16C H 0.279323 -0.185565 0.274734 0.051 Uiso 0.662(18) 1 calc R U P B 2
O13A O 0.8123(19) 0.111(2) 0.0694(15) 0.038(7) Uiso 0.198(14) 1 d D . P A 1
HI H 0.780213 0.082942 0.008141 0.057 Uiso 0.198(14) 1 d R U P A 1
C28A C 0.912(4) 0.086(5) 0.085(4) 0.09(2) Uiso 0.198(14) 1 d D . P A 1
HJ H 0.974417 0.113414 0.047175 0.104 Uiso 0.198(14) 1 calc R U P A 1
HK H 0.887831 0.001008 0.064331 0.104 Uiso 0.198(14) 1 calc R U P A 1
C15A C 0.058(2) -0.175(2) 0.1240(19) 0.074(8) Uiso 0.338(18) 1 d D . P B 1
H15D H 0.011766 -0.124799 0.151142 0.111 Uiso 0.338(18) 1 calc R U P B 1
H15E H 0.006381 -0.256185 0.110176 0.111 Uiso 0.338(18) 1 calc R U P B 1
H15F H 0.080929 -0.169481 0.061590 0.111 Uiso 0.338(18) 1 calc R U P B 1
C17A C 0.138(2) -0.1079(16) 0.3072(12) 0.053(6) Uiso 0.338(18) 1 d D . P B 1
H17D H 0.213597 -0.082005 0.356547 0.080 Uiso 0.338(18) 1 calc R U P B 1
H17E H 0.105597 -0.045711 0.324149 0.080 Uiso 0.338(18) 1 calc R U P B 1
H17F H 0.076139 -0.178440 0.308347 0.080 Uiso 0.338(18) 1 calc R U P B 1
C16A C 0.216(2) -0.2367(16) 0.1846(16) 0.035(6) Uiso 0.338(18) 1 d D . P B 1
H16D H 0.290802 -0.207708 0.234940 0.053 Uiso 0.338(18) 1 calc R U P B 1
H16E H 0.150739 -0.300271 0.193392 0.053 Uiso 0.338(18) 1 calc R U P B 1
H16F H 0.233879 -0.266072 0.116990 0.053 Uiso 0.338(18) 1 calc R U P B 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
Tb1 O1 2.465(3) 2_666 ?
Tb1 O10 2.342(3) . ?
Tb1 O5 2.265(3) . ?
Tb1 O7 2.426(3) . ?
Tb1 O8 2.335(3) . ?
Tb1 O12 2.317(3) 2_655 ?
Tb1 O2 2.457(3) 2_666 ?
Tb1 O6 2.455(3) . ?
Cu1 O9 1.948(3) . ?
Cu1 O11 1.948(3) . ?
Cu1 O10 1.970(3) . ?
Cu1 O10 1.982(2) 2_655 ?
Cu1 O7 2.432(4) 2_655 ?
Na1 O5 2.576(4) 2_666 ?
Na1 O2 2.240(4) . ?
Na1 O3 2.280(4) . ?
Na1 O4 2.381(3) 2_666 ?
Na1 O4 2.220(3) . ?
O1 C1 1.274(5) . ?
O9 C18 1.266(5) . ?
O11 C23 1.269(5) . ?
O10 H10 0.8701 . ?
O5 C8 1.274(5) . ?
O7 C13 1.256(6) . ?
O8 C18 1.259(5) . ?
O12 C23 1.259(5) . ?
O2 C1 1.264(5) . ?
O6 C13 1.269(5) . ?
O3 H3 0.8400 . ?
O3 C6 1.384(7) . ?
O4 C8 1.243(6) . ?
C8 C9 1.536(6) . ?
C1 C2 1.527(6) . ?
C9 C10 1.511(7) . ?
C9 C11 1.540(6) . ?
C9 C12 1.535(5) . ?
C13 C14 1.519(6) . ?
C2 C4 1.542(7) . ?
C2 C3 1.504(7) . ?
C2 C5 1.518(6) . ?
C19 C18 1.537(5) . ?
C19 C20 1.532(7) . ?
C19 C21 1.518(6) . ?
C19 C22 1.539(7) . ?
O13B H 0.8399 . ?
O13B C28B 1.368(8) . ?
C23 C24 1.530(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.528(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 C25 1.526(7) . ?
C24 C27 1.528(5) . ?
C14 C15B 1.591(8) . ?
C14 C17B 1.476(8) . ?
C14 C16B 1.515(8) . ?
C14 C15A 1.468(12) . ?
C14 C17A 1.593(12) . ?
C14 C16A 1.544(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.473(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28B HA 0.9900 . ?
C28B HB 0.9900 . ?
C28B C29B 1.388(10) . ?
C29B HC 0.9800 . ?
C29B HD 0.9800 . ?
C29B HE 0.9800 . ?
C29B HF 0.9800 . ?
C29B HG 0.9800 . ?
C29B HH 0.9800 . ?
C29B C28A 1.68(5) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
O13A HI 0.8399 . ?
O13A C28A 1.343(19) . ?
C28A HJ 0.9900 . ?
C28A HK 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
O10 Tb1 O1 77.32(10) . 2_666 ?
O10 Tb1 O7 75.58(10) . . ?
O10 Tb1 O2 126.78(10) . 2_666 ?
O10 Tb1 O6 127.52(10) . . ?
O5 Tb1 O1 129.39(10) . 2_666 ?
O5 Tb1 O10 141.82(11) . . ?
O5 Tb1 O7 133.10(11) . . ?
O5 Tb1 O8 83.53(10) . . ?
O5 Tb1 O12 87.03(10) . 2_655 ?
O5 Tb1 O2 77.23(10) . 2_666 ?
O5 Tb1 O6 81.55(11) . . ?
O7 Tb1 O1 73.02(9) . 2_666 ?
O7 Tb1 O2 102.65(10) . 2_666 ?
O7 Tb1 O6 53.13(11) . . ?
O8 Tb1 O1 79.42(9) . 2_666 ?
O8 Tb1 O10 74.82(10) . . ?
O8 Tb1 O7 143.12(10) . . ?
O8 Tb1 O2 78.51(11) . 2_666 ?
O8 Tb1 O6 155.86(11) . . ?
O12 Tb1 O1 143.05(9) 2_655 2_666 ?
O12 Tb1 O10 75.02(10) 2_655 . ?
O12 Tb1 O7 76.71(10) 2_655 . ?
O12 Tb1 O8 115.63(11) 2_655 . ?
O12 Tb1 O2 157.74(11) 2_655 2_666 ?
O12 Tb1 O6 82.47(11) 2_655 . ?
O2 Tb1 O1 52.83(10) 2_666 2_666 ?
O6 Tb1 O1 95.63(11) . 2_666 ?
O6 Tb1 O2 79.75(11) . 2_666 ?
O9 Cu1 Tb1 136.98(10) . 2_655 ?
O9 Cu1 O10 171.80(12) . 2_655 ?
O9 Cu1 O10 94.95(11) . . ?
O9 Cu1 O7 93.32(12) . 2_655 ?
O11 Cu1 Tb1 83.59(8) . 2_655 ?
O11 Cu1 O9 91.20(11) . . ?
O11 Cu1 O10 171.83(13) . . ?
O11 Cu1 O10 95.59(11) . 2_655 ?
O11 Cu1 O7 88.98(12) . 2_655 ?
O10 Cu1 Tb1 39.99(9) 2_655 2_655 ?
O10 Cu1 Tb1 95.48(8) . 2_655 ?
O10 Cu1 O10 78.75(11) . 2_655 ?
O10 Cu1 O7 96.00(11) . 2_655 ?
O10 Cu1 O7 82.23(11) 2_655 2_655 ?
O7 Cu1 Tb1 44.09(6) 2_655 2_655 ?
O5 Na1 Tb1 37.16(7) 2_666 2_666 ?
O2 Na1 Tb1 40.18(8) . 2_666 ?
O2 Na1 O5 75.22(12) . 2_666 ?
O2 Na1 O3 95.75(14) . . ?
O2 Na1 O4 118.19(15) . 2_666 ?
O3 Na1 Tb1 88.73(11) . 2_666 ?
O3 Na1 O5 97.58(13) . 2_666 ?
O3 Na1 O4 118.99(16) . 2_666 ?
O4 Na1 Tb1 88.12(10) 2_666 2_666 ?
O4 Na1 Tb1 157.82(14) . 2_666 ?
O4 Na1 O5 52.41(10) 2_666 2_666 ?
O4 Na1 O5 138.12(13) . 2_666 ?
O4 Na1 O2 126.80(15) . . ?
O4 Na1 O3 112.54(17) . . ?
O4 Na1 O4 86.84(13) . 2_666 ?
C1 O1 Tb1 93.0(2) . 2_666 ?
C18 O9 Cu1 128.1(3) . . ?
C23 O11 Cu1 127.2(3) . . ?
Tb1 O10 H10 123.2 . . ?
Cu1 O10 Tb1 107.06(13) 2_655 . ?
Cu1 O10 Tb1 107.89(12) . . ?
Cu1 O10 Cu1 101.25(11) . 2_655 ?
Cu1 O10 H10 109.1 2_655 . ?
Cu1 O10 H10 106.2 . . ?
Tb1 O5 Na1 99.45(11) . 2_666 ?
C8 O5 Tb1 157.5(3) . . ?
C8 O5 Na1 88.0(3) . 2_666 ?
Tb1 O7 Cu1 91.66(11) . 2_655 ?
C13 O7 Tb1 94.1(2) . . ?
C13 O7 Cu1 150.6(3) . 2_655 ?
C18 O8 Tb1 139.2(3) . . ?
C23 O12 Tb1 140.1(3) . 2_655 ?
Na1 O2 Tb1 103.80(12) . 2_666 ?
C1 O2 Tb1 93.7(3) . 2_666 ?
C1 O2 Na1 162.4(3) . . ?
C13 O6 Tb1 92.4(3) . . ?
Na1 O3 H3 107.3 . . ?
C6 O3 Na1 125.1(4) . . ?
C6 O3 H3 109.5 . . ?
Na1 O4 Na1 93.16(13) . 2_666 ?
C8 O4 Na1 162.8(4) . . ?
C8 O4 Na1 97.9(3) . 2_666 ?
O5 C8 Na1 65.3(2) . 2_666 ?
O5 C8 C9 118.8(4) . . ?
O4 C8 Na1 56.4(2) . 2_666 ?
O4 C8 O5 121.5(4) . . ?
O4 C8 C9 119.7(4) . . ?
C9 C8 Na1 175.0(3) . 2_666 ?
O1 C1 Tb1 60.3(2) . 2_666 ?
O1 C1 C2 120.0(4) . . ?
O2 C1 Tb1 59.9(2) . 2_666 ?
O2 C1 O1 119.3(4) . . ?
O2 C1 C2 120.6(4) . . ?
C2 C1 Tb1 168.3(3) . 2_666 ?
C8 C9 C11 105.9(4) . . ?
C10 C9 C8 111.0(4) . . ?
C10 C9 C11 110.2(4) . . ?
C10 C9 C12 110.7(4) . . ?
C12 C9 C8 109.6(4) . . ?
C12 C9 C11 109.3(4) . . ?
O7 C13 O6 119.6(4) . . ?
O7 C13 C14 119.0(4) . . ?
O6 C13 C14 121.3(5) . . ?
C1 C2 C4 105.9(4) . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 C4 109.3(4) . . ?
C3 C2 C5 111.4(5) . . ?
C5 C2 C1 110.3(3) . . ?
C5 C2 C4 108.4(4) . . ?
C18 C19 C22 109.6(4) . . ?
C20 C19 C18 106.7(4) . . ?
C20 C19 C22 109.0(4) . . ?
C21 C19 C18 111.2(4) . . ?
C21 C19 C20 109.7(5) . . ?
C21 C19 C22 110.5(4) . . ?
C28B O13B H 108.9 . . ?
O11 C23 C24 117.1(4) . . ?
O12 C23 O11 125.0(4) . . ?
O12 C23 C24 117.8(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C24 C23 109.2(4) . . ?
C26 C24 C27 110.7(4) . . ?
C25 C24 C23 106.9(4) . . ?
C25 C24 C26 108.9(4) . . ?
C25 C24 C27 110.0(4) . . ?
C27 C24 C23 111.1(3) . . ?
C13 C14 C15B 106.0(4) . . ?
C13 C14 C17A 106.8(8) . . ?
C13 C14 C16A 110.4(11) . . ?
C17B C14 C13 112.7(4) . . ?
C17B C14 C15B 108.7(6) . . ?
C17B C14 C16B 116.2(7) . . ?
C16B C14 C13 105.5(5) . . ?
C16B C14 C15B 107.2(6) . . ?
C15A C14 C13 115.9(10) . . ?
C15A C14 C17A 109.4(12) . . ?
C15A C14 C16A 111.8(11) . . ?
C16A C14 C17A 101.3(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C18 C19 116.8(4) . . ?
O8 C18 O9 125.3(4) . . ?
O8 C18 C19 117.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C6 H6A 108.6 . . ?
O3 C6 H6B 108.6 . . ?
O3 C6 C7 114.8(5) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13B C28B HA 108.4 . . ?
O13B C28B HB 108.4 . . ?
O13B C28B C29B 115.4(7) . . ?
HA C28B HB 107.5 . . ?
C29B C28B HA 108.4 . . ?
C29B C28B HB 108.4 . . ?
C28B C29B HC 109.5 . . ?
C28B C29B HD 109.5 . . ?
C28B C29B HE 109.5 . . ?
HC C29B HD 109.5 . . ?
HC C29B HE 109.5 . . ?
HD C29B HE 109.5 . . ?
HF C29B HG 109.5 . . ?
HF C29B HH 109.5 . . ?
HG C29B HH 109.5 . . ?
C28A C29B HF 109.5 . . ?
C28A C29B HG 109.5 . . ?
C28A C29B HH 109.5 . . ?
C14 C15B H15A 109.5 . . ?
C14 C15B H15B 109.5 . . ?
C14 C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14 C17B H17A 109.5 . . ?
C14 C17B H17B 109.5 . . ?
C14 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C14 C16B H16A 109.5 . . ?
C14 C16B H16B 109.5 . . ?
C14 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C28A O13A HI 112.6 . . ?
C29B C28A HJ 110.7 . . ?
C29B C28A HK 110.7 . . ?
O13A C28A C29B 105(3) . . ?
O13A C28A HJ 110.7 . . ?
O13A C28A HK 110.7 . . ?
HJ C28A HK 108.8 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
Tb1 O1 C1 O2 10.9(4) 2_666 . . . ?
Tb1 O1 C1 C2 -166.5(4) 2_666 . . . ?
Tb1 O5 C8 Na1 110.1(7) . . . 2_666 ?
Tb1 O5 C8 O4 114.8(8) . . . . ?
Tb1 O5 C8 C9 -66.8(9) . . . . ?
Tb1 O7 C13 O6 9.0(4) . . . . ?
Tb1 O7 C13 C14 -169.5(4) . . . . ?
Tb1 O8 C18 O9 -2.1(8) . . . . ?
Tb1 O8 C18 C19 179.4(3) . . . . ?
Tb1 O12 C23 O11 -9.5(8) 2_655 . . . ?
Tb1 O12 C23 C24 173.4(3) 2_655 . . . ?
Tb1 O2 C1 O1 -11.0(4) 2_666 . . . ?
Tb1 O2 C1 C2 166.5(4) 2_666 . . . ?
Tb1 O6 C13 O7 -8.8(4) . . . . ?
Tb1 O6 C13 C14 169.6(4) . . . . ?
Tb1 C1 C2 C4 -7.4(18) 2_666 . . . ?
Tb1 C1 C2 C3 111.3(16) 2_666 . . . ?
Tb1 C1 C2 C5 -124.5(15) 2_666 . . . ?
Cu1 O9 C18 O8 -4.2(7) . . . . ?
Cu1 O9 C18 C19 174.3(3) . . . . ?
Cu1 O11 C23 O12 2.5(7) . . . . ?
Cu1 O11 C23 C24 179.6(3) . . . . ?
Cu1 O7 C13 O6 109.7(5) 2_655 . . . ?
Cu1 O7 C13 C14 -68.7(7) 2_655 . . . ?
Na1 O5 C8 O4 4.7(5) 2_666 . . . ?
Na1 O5 C8 C9 -176.9(4) 2_666 . . . ?
Na1 O2 C1 Tb1 172.8(10) . . . 2_666 ?
Na1 O2 C1 O1 161.8(7) . . . . ?
Na1 O2 C1 C2 -20.7(12) . . . . ?
Na1 O3 C6 C7 -146.1(5) . . . . ?
Na1 O4 C8 Na1 -129.6(12) . . . 2_666 ?
Na1 O4 C8 O5 -5.1(5) 2_666 . . . ?
Na1 O4 C8 O5 -134.7(9) . . . . ?
Na1 O4 C8 C9 176.5(4) 2_666 . . . ?
Na1 O4 C8 C9 46.9(14) . . . . ?
O1 C1 C2 C4 80.9(5) . . . . ?
O1 C1 C2 C3 -160.4(4) . . . . ?
O1 C1 C2 C5 -36.1(6) . . . . ?
O11 C23 C24 C26 147.6(4) . . . . ?
O11 C23 C24 C25 -94.7(5) . . . . ?
O11 C23 C24 C27 25.2(6) . . . . ?
O5 C8 C9 C10 27.0(6) . . . . ?
O5 C8 C9 C11 -92.6(5) . . . . ?
O5 C8 C9 C12 149.6(4) . . . . ?
O7 C13 C14 C15B -41.5(7) . . . . ?
O7 C13 C14 C17B -160.2(6) . . . . ?
O7 C13 C14 C16B 72.0(7) . . . . ?
O7 C13 C14 C15A -67.8(15) . . . . ?
O7 C13 C14 C17A 170.0(10) . . . . ?
O7 C13 C14 C16A 60.6(10) . . . . ?
O12 C23 C24 C26 -35.1(6) . . . . ?
O12 C23 C24 C25 82.6(5) . . . . ?
O12 C23 C24 C27 -157.5(5) . . . . ?
O2 C1 C2 C4 -96.5(5) . . . . ?
O2 C1 C2 C3 22.2(6) . . . . ?
O2 C1 C2 C5 146.4(5) . . . . ?
O6 C13 C14 C15B 140.1(6) . . . . ?
O6 C13 C14 C17B 21.4(7) . . . . ?
O6 C13 C14 C16B -106.4(7) . . . . ?
O6 C13 C14 C15A 113.8(14) . . . . ?
O6 C13 C14 C17A -8.4(11) . . . . ?
O6 C13 C14 C16A -117.7(10) . . . . ?
O4 C8 C9 C10 -154.6(5) . . . . ?
O4 C8 C9 C11 85.9(5) . . . . ?
O4 C8 C9 C12 -32.0(6) . . . . ?
C20 C19 C18 O9 -94.3(5) . . . . ?
C20 C19 C18 O8 84.4(6) . . . . ?
C21 C19 C18 O9 25.4(6) . . . . ?
C21 C19 C18 O8 -156.0(5) . . . . ?
C22 C19 C18 O9 147.9(4) . . . . ?
C22 C19 C18 O8 -33.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
