#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:44:22 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707993
loop_
_publ_author_name
'Bovkunova, Anna A.'
'Bazhina, Evgeniya S.'
'Evstifeev, Igor S.'
'Nelyubina, Yulia V.'
'Shmelev, Maxim A.'
'Babeshkin, Konstantin A.'
'Efimov, Nikolay N.'
'Kiskin, Mikhail A.'
'Eremenko, Igor L.'
_publ_section_title
;
 Two types of Ln₂Cu₂ hydroxo-trimethylacetate
 complexes with 0D and 1D motifs: synthetic features, structural
 differences, and slow magnetic relaxation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12275
_journal_page_last               12286
_journal_paper_doi               10.1039/d1dt01161h
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                112.7460(10)
_cell_angle_beta                 108.3840(10)
_cell_angle_gamma                102.3690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2553(6)
_cell_length_b                   12.5148(6)
_cell_length_c                   13.7686(7)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.62
_cell_volume                     1706.34(15)
_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)'
_diffrn_ambient_temperature      120.15
_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_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_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
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.115
_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_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0359
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01161h2.cif
_cod_data_source_block           1Gd
_cod_depositor_comments
'Adding full bibliography for 7707992--7707995.cif.'
_cod_original_cell_volume        1706.33(15)
_cod_database_code               7707993
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.509
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.23023(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 . . .
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'
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_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_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) . . . . ?
