# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_eb3024

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H115 Cu3 N3 O40 Y6'
_chemical_formula_sum            'C73 H115 Cu3 N3 O40 Y6'
_chemical_formula_weight         2398.75

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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.1594(5)
_cell_length_b                   22.1594(5)
_cell_length_c                   27.1020(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11525.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13373
_cell_measurement_theta_min      3.1590
_cell_measurement_theta_max      27.8520

_exptl_crystal_description       
;
block
;
_exptl_crystal_colour            
;
blue
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             4860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    3.596
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            61513
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7049
_reflns_number_gt                5370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'

_refine_special_details          
;
One pivalate ligand (O5 to C17) was modelled over two positions with refined 
occupancy ratio 0.513:0.487(15) using isotropic similarity restraints on all 
atoms.  C16 and C16' were constrained to share the same coordinates and 
displacement ellipsoid (refinement would otherwise not converge).  The 
methanol ligand was also refined as disordered (0.50:0.50(5)).  

Several large residual peaks remain in a difference map, in positions which are
 chemically unreasonable to be overlooked solvent.  The largest is 4.24 e.A3 
 located 0.85 A from H15E.  Overlooked residual twinning does not seem to be 
 the cause.  The structures 2012ncs0592 (TH 4451) and eb3021x2, with which 
 eb3024 is isomorphous, suffer from virtually the same problems (disorder, 
 large residual electron density).  There is as a result a large void of 
 1085 A3 reported by PLATON/checkCIF.  Since the identity of the residual 
 peaks cannot be established chemically it is not appropriate to remove them 
 with SQUEEZE.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0913P)²+102.8343P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7049
_refine_ls_number_parameters     464
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.24715(3) 0.48937(3) 0.03430(2) 0.01180(18) Uani 1 1 d . . . . .
Y2 Y 0.29971(3) 0.55391(3) 0.18059(2) 0.01449(19) Uani 1 1 d . . . . .
Cu1 Cu 0.18501(4) 0.59170(4) -0.01631(3) 0.0123(2) Uani 1 1 d . . . . .
O1 O 0.1867(2) 0.5042(2) -0.02682(16) 0.0155(10) Uani 1 1 d . . . . .
O2 O 0.1580(2) 0.6618(2) -0.00951(16) 0.0156(10) Uani 1 1 d . . . . .
O7 O 0.2240(3) 0.5351(3) 0.24348(19) 0.0276(12) Uani 1 1 d . . . . .
O8 O 0.1948(3) 0.6190(3) 0.2423(2) 0.0347(13) Uani 1 1 d . . . . .
O9 O 0.2405(2) 0.6006(2) 0.14063(15) 0.0157(10) Uani 1 1 d . . . . .
O10 O 0.2098(2) 0.5679(2) 0.06210(15) 0.0132(9) Uani 1 1 d . . . . .
O11 O 0.2196(2) 0.6669(2) 0.09290(16) 0.0151(10) Uani 1 1 d . . . . .
O12 O 0.2787(2) 0.6726(2) -0.00681(16) 0.0132(9) Uani 1 1 d . . . . .
O14 O 0.3333 0.6667 0.2107(3) 0.0154(17) Uani 1 3 d DS T P B .
H14O H 0.3333 0.6667 0.2417(5) 0.019 Uiso 1 3 d DS U P . .
N1 N 0.0941(3) 0.5379(3) -0.04363(19) 0.0150(12) Uani 1 1 d . . . . .
C1 C 0.0727(3) 0.4731(3) -0.0578(2) 0.0155(14) Uani 1 1 d . . . . .
C2 C 0.0058(4) 0.4328(4) -0.0760(2) 0.0201(15) Uani 1 1 d . . . . .
H2 H -0.0100 0.3868 -0.0875 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0376(4) 0.4611(4) -0.0773(3) 0.0207(15) Uani 1 1 d . . . . .
H3 H -0.0841 0.4337 -0.0888 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0139(3) 0.5289(4) -0.0620(2) 0.0170(15) Uani 1 1 d . . . . .
H4 H -0.0436 0.5483 -0.0627 0.020 Uiso 1 1 calc R U . . .
C5 C 0.0547(3) 0.5680(3) -0.0456(2) 0.0143(14) Uani 1 1 d . . . . .
C6 C 0.1281(4) 0.4522(4) -0.0518(3) 0.0203(15) Uani 1 1 d . . . . .
H6A H 0.1084 0.4080 -0.0332 0.024 Uiso 1 1 calc R U . . .
H6B H 0.1423 0.4445 -0.0848 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0919(3) 0.6431(4) -0.0283(2) 0.0173(15) Uani 1 1 d . . . . .
H7A H 0.0969 0.6740 -0.0563 0.021 Uiso 1 1 calc R U . . .
H7B H 0.0639 0.6491 -0.0024 0.021 Uiso 1 1 calc R U . . .
O3 O 0.1416(3) 0.4189(3) 0.07888(18) 0.0245(12) Uani 1 1 d D . . . .
O4 O 0.2089(3) 0.4589(3) 0.1442(2) 0.0357(14) Uani 1 1 d D . . . .
C8 C 0.1509(4) 0.4204(3) 0.1241(3) 0.0222(16) Uani 1 1 d D . . . .
C9 C 0.0891(4) 0.3760(4) 0.1588(3) 0.0288(18) Uani 1 1 d D . . . .
C10 C 0.0286(4) 0.3175(5) 0.1294(3) 0.045(2) Uani 1 1 d D . . . .
H10A H 0.0125 0.3380 0.1044 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0098 0.2887 0.1519 0.067 Uiso 1 1 calc R U . . .
H10C H 0.0448 0.2885 0.1133 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0662(4) 0.4233(5) 0.1812(3) 0.035(2) Uani 1 1 d D . . . .
H11A H 0.0513 0.4435 0.1549 0.053 Uiso 1 1 calc R U . . .
H11B H 0.1051 0.4608 0.1994 0.053 Uiso 1 1 calc R U . . .
H11C H 0.0272 0.3966 0.2037 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1126(5) 0.3439(6) 0.1988(3) 0.052(3) Uani 1 1 d D . . . .
H12A H 0.1288 0.3145 0.1835 0.078 Uiso 1 1 calc R U . . .
H12B H 0.0734 0.3156 0.2209 0.078 Uiso 1 1 calc R U . . .
H12C H 0.1507 0.3811 0.2178 0.078 Uiso 1 1 calc R U . . .
O5 O 0.1954(10) 0.3781(9) -0.0079(6) 0.020(4) Uani 0.513(15) 1 d D U P A 1
O6 O 0.2511(9) 0.3848(8) 0.0601(5) 0.019(4) Uani 0.513(15) 1 d D U P A 1
C13 C 0.2148(9) 0.3504(7) 0.0239(7) 0.018(5) Uani 0.513(15) 1 d D U P A 1
C14 C 0.1925(6) 0.2724(6) 0.0176(5) 0.030(4) Uani 0.513(15) 1 d D U P A 1
C15 C 0.1675(9) 0.2501(8) -0.0357(5) 0.040(5) Uani 0.513(15) 1 d D U P A 1
H15A H 0.2079 0.2660 -0.0576 0.059 Uiso 0.513(15) 1 calc R U P A 1
H15B H 0.1396 0.2709 -0.0462 0.059 Uiso 0.513(15) 1 calc R U P A 1
H15C H 0.1390 0.1992 -0.0373 0.059 Uiso 0.513(15) 1 calc R U P A 1
C16 C 0.1323(5) 0.2323(5) 0.0513(4) 0.055(3) Uani 0.513(15) 1 d D U P A 1
H16A H 0.0906 0.2306 0.0375 0.083 Uiso 0.513(15) 1 calc R U P A 1
H16B H 0.1426 0.2551 0.0837 0.083 Uiso 0.513(15) 1 calc R U P A 1
H16C H 0.1241 0.1848 0.0550 0.083 Uiso 0.513(15) 1 calc R U P A 1
C17 C 0.2546(11) 0.2636(15) 0.0295(12) 0.049(8) Uani 0.513(15) 1 d D U P A 1
H17A H 0.2397 0.2139 0.0304 0.074 Uiso 0.513(15) 1 calc R U P A 1
H17B H 0.2736 0.2845 0.0617 0.074 Uiso 0.513(15) 1 calc R U P A 1
H17C H 0.2905 0.2868 0.0041 0.074 Uiso 0.513(15) 1 calc R U P A 1
O5' O 0.2011(9) 0.3695(9) 0.0074(6) 0.017(4) Uani 0.487(15) 1 d D U P A 2
O6' O 0.2619(8) 0.3997(7) 0.0757(5) 0.012(3) Uani 0.487(15) 1 d D U P A 2
C13' C 0.2243(9) 0.3547(7) 0.0447(6) 0.012(4) Uani 0.487(15) 1 d D U P A 2
C14' C 0.2074(6) 0.2788(6) 0.0527(5) 0.025(4) Uani 0.487(15) 1 d D U P A 2
C15' C 0.2336(13) 0.2737(12) 0.1046(8) 0.084(9) Uani 0.487(15) 1 d D U P A 2
H15D H 0.1970 0.2329 0.1218 0.126 Uiso 0.487(15) 1 calc R U P A 2
H15E H 0.2452 0.3159 0.1234 0.126 Uiso 0.487(15) 1 calc R U P A 2
H15F H 0.2751 0.2691 0.1014 0.126 Uiso 0.487(15) 1 calc R U P A 2
C16' C 0.1323(5) 0.2323(5) 0.0513(4) 0.055(3) Uani 0.487(15) 1 d D U P A 2
H16D H 0.1218 0.1888 0.0348 0.083 Uiso 0.487(15) 1 calc R U P A 2
H16E H 0.1105 0.2547 0.0332 0.083 Uiso 0.487(15) 1 calc R U P A 2
H16F H 0.1141 0.2222 0.0851 0.083 Uiso 0.487(15) 1 calc R U P A 2
C17' C 0.2492(13) 0.2640(15) 0.0151(10) 0.049(9) Uani 0.487(15) 1 d D U P A 2
H17D H 0.2383 0.2731 -0.0181 0.074 Uiso 0.487(15) 1 calc R U P A 2
H17E H 0.2372 0.2151 0.0177 0.074 Uiso 0.487(15) 1 calc R U P A 2
H17F H 0.2991 0.2942 0.0216 0.074 Uiso 0.487(15) 1 calc R U P A 2
C18 C 0.1965(4) 0.5682(5) 0.2622(3) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.1638(6) 0.5450(5) 0.3134(3) 0.050(3) Uani 1 1 d . . . . .
C20 C 0.1532(9) 0.4735(7) 0.3270(5) 0.097(6) Uani 1 1 d . . . . .
H20A H 0.1255 0.4398 0.3014 0.146 Uiso 1 1 calc R U . . .
H20B H 0.1286 0.4586 0.3586 0.146 Uiso 1 1 calc R U . . .
H20C H 0.1986 0.4763 0.3298 0.146 Uiso 1 1 calc R U . . .
C21 C 0.0919(6) 0.5409(6) 0.3140(4) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.0985 0.5879 0.3110 0.092 Uiso 1 1 calc R U . . .
H21B H 0.0681 0.5201 0.3452 0.092 Uiso 1 1 calc R U . . .
H21C H 0.0637 0.5121 0.2864 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2142(7) 0.6021(8) 0.3494(4) 0.094(5) Uani 1 1 d . . . . .
H22A H 0.2599 0.6055 0.3479 0.140 Uiso 1 1 calc R U . . .
H22B H 0.1958 0.5900 0.3830 0.140 Uiso 1 1 calc R U . . .
H22C H 0.2187 0.6469 0.3401 0.140 Uiso 1 1 calc R U . . .
C23 C 0.2231(3) 0.6104(3) 0.0971(2) 0.0123(13) Uani 1 1 d . . . . .
C24 C 0.3333 0.6667 -0.0072(4) 0.011(2) Uani 1 3 d S T P . .
O13 O 0.3331(11) 0.4686(11) 0.1876(11) 0.038(5) Uani 0.50(5) 1 d . U P B 1
H3O1 H 0.3209 0.4504 0.1595 0.046 Uiso 0.50(5) 1 calc R U P B 1
C25 C 0.3922(16) 0.4663(17) 0.2028(9) 0.045(8) Uani 0.50(5) 1 d . . P B 1
H25A H 0.3864 0.4205 0.1949 0.068 Uiso 0.50(5) 1 calc R U P B 1
H25B H 0.3982 0.4741 0.2385 0.068 Uiso 0.50(5) 1 calc R U P B 1
H25C H 0.4333 0.5026 0.1856 0.068 Uiso 0.50(5) 1 calc R U P B 1
O13' O 0.3211(11) 0.4580(10) 0.1699(8) 0.028(4) Uani 0.50(5) 1 d . U P B 2
H3O2 H 0.3055 0.4366 0.1431 0.034 Uiso 0.50(5) 1 calc R U P B 2
C25' C 0.348(3) 0.426(2) 0.1966(10) 0.068(12) Uani 0.50(5) 1 d . . P B 2
H25D H 0.3907 0.4326 0.1809 0.103 Uiso 0.50(5) 1 calc R U P B 2
H25E H 0.3140 0.3759 0.1986 0.103 Uiso 0.50(5) 1 calc R U P B 2
H25F H 0.3587 0.4456 0.2300 0.103 Uiso 0.50(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.255(4) . ?
Y1 O2 2.279(4) 2_665 ?
Y1 O10 2.392(4) . ?
Y1 O11 2.334(5) 2_665 ?
Y1 O12 2.550(4) 2_665 ?
Y1 O3 2.391(5) . ?
Y1 O5 2.424(17) . ?
Y1 O6 2.465(17) . ?
Y1 C13 2.805(13) . ?
Y1 O5' 2.433(18) . ?
Y1 O6' 2.442(16) . ?
Y1 C13' 2.781(13) . ?
Y2 Y2 3.8484(11) 2_665 ?
Y2 Y2 3.8485(11) 4_565 ?
Y2 O7 2.280(5) . ?
Y2 O8 2.325(5) 2_665 ?
Y2 O9 2.306(4) . ?
Y2 O9 2.341(5) 2_665 ?
Y2 O11 2.493(4) 2_665 ?
Y2 O14 2.367(3) . ?
Y2 O4 2.285(5) . ?
Y2 C23 2.862(7) 2_665 ?
Y2 O13 2.36(2) . ?
Y2 O13' 2.42(2) . ?
Cu1 Y1 3.4224(10) 4_565 ?
Cu1 O1 1.978(4) . ?
Cu1 O2 1.933(4) . ?
Cu1 O10 2.321(4) . ?
Cu1 O12 1.967(4) . ?
Cu1 N1 1.904(6) . ?
O1 C6 1.407(8) . ?
O2 Y1 2.279(4) 4_565 ?
O2 C7 1.404(8) . ?
O7 C18 1.269(10) . ?
O8 Y2 2.325(5) 4_565 ?
O8 C18 1.267(11) . ?
O9 Y2 2.341(5) 4_565 ?
O9 C23 1.293(8) . ?
O10 C23 1.263(8) . ?
O11 Y1 2.334(5) 4_565 ?
O11 Y2 2.493(4) 4_565 ?
O11 C23 1.297(8) . ?
O12 Y1 2.550(4) 4_565 ?
O12 C24 1.280(4) . ?
O14 Y2 2.367(3) 4_565 ?
O14 Y2 2.367(3) 2_665 ?
O14 H14O 0.840(10) . ?
N1 C1 1.324(9) . ?
N1 C5 1.338(8) . ?
C1 C2 1.384(9) . ?
C1 C6 1.522(10) . ?
C2 H2 0.950 . ?
C2 C3 1.386(10) . ?
C3 H3 0.950 . ?
C3 C4 1.383(10) . ?
C4 H4 0.950 . ?
C4 C5 1.393(9) . ?
C5 C7 1.516(9) . ?
C6 H6A 0.990 . ?
C6 H6B 0.990 . ?
C7 H7A 0.990 . ?
C7 H7B 0.990 . ?
O3 C8 1.241(8) . ?
O4 C8 1.256(9) . ?
C8 C9 1.542(9) . ?
C9 C10 1.540(11) . ?
C9 C11 1.502(10) . ?
C9 C12 1.524(10) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
O5 C13 1.252(16) . ?
O6 C13 1.257(15) . ?
C13 C14 1.551(14) . ?
C14 C15 1.538(15) . ?
C14 C16 1.491(14) . ?
C14 C17 1.517(16) . ?
C15 H15A 0.980 . ?
C15 H15B 0.980 . ?
C15 H15C 0.980 . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
O5' C13' 1.250(15) . ?
O6' C13' 1.251(15) . ?
C13' C14' 1.544(14) . ?
C14' C15' 1.546(16) . ?
C14' C17' 1.519(16) . ?
C15' H15D 0.980 . ?
C15' H15E 0.980 . ?
C15' H15F 0.980 . ?
C17' H17D 0.980 . ?
C17' H17E 0.980 . ?
C17' H17F 0.980 . ?
C18 C19 1.530(11) . ?
C19 C20 1.527(16) . ?
C19 C21 1.548(15) . ?
C19 C22 1.545(16) . ?
C20 H20A 0.980 . ?
C20 H20B 0.980 . ?
C20 H20C 0.980 . ?
C21 H21A 0.980 . ?
C21 H21B 0.980 . ?
C21 H21C 0.980 . ?
C22 H22A 0.980 . ?
C22 H22B 0.980 . ?
C22 H22C 0.980 . ?
C23 Y2 2.862(6) 4_565 ?
C24 O12 1.280(4) 4_565 ?
C24 O12 1.280(4) 2_665 ?
O13 H3O1 0.840 . ?
O13 C25 1.40(3) . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
O13' H3O2 0.840 . ?
O13' C25' 1.35(3) . ?
C25' H25D 0.980 . ?
C25' H25E 0.980 . ?
C25' H25F 0.980 . ?

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 Y1 O2 100.25(16) . 2_665 ?
O1 Y1 O10 71.25(15) . . ?
O1 Y1 O11 141.04(16) . 2_665 ?
O1 Y1 O12 72.22(15) . 2_665 ?
O1 Y1 O3 90.49(17) . . ?
O1 Y1 O5 77.8(4) . . ?
O1 Y1 O6 130.5(4) . . ?
O1 Y1 C13 104.0(4) . . ?
O1 Y1 O5' 89.1(4) . . ?
O1 Y1 O6' 141.9(4) . . ?
O1 Y1 C13' 115.4(4) . . ?
O2 Y1 O10 137.10(15) 2_665 . ?
O2 Y1 O11 83.43(16) 2_665 2_665 ?
O2 Y1 O12 63.90(15) 2_665 2_665 ?
O2 Y1 O3 148.26(16) 2_665 . ?
O2 Y1 O5 77.0(5) 2_665 . ?
O2 Y1 O6 76.3(4) 2_665 . ?
O2 Y1 C13 75.6(4) 2_665 . ?
O2 Y1 O5' 77.9(5) 2_665 . ?
O2 Y1 O6' 79.6(4) 2_665 . ?
O2 Y1 C13' 78.7(4) 2_665 . ?
O10 Y1 O11 79.83(15) . 2_665 ?
O10 Y1 O12 73.66(14) . 2_665 ?
O10 Y1 O3 74.64(16) . . ?
O10 Y1 O5 136.8(5) . . ?
O10 Y1 O6 141.5(4) . . ?
O10 Y1 C13 147.0(4) . . ?
O10 Y1 O5' 141.3(5) . . ?
O10 Y1 O6' 133.1(4) . . ?
O10 Y1 C13' 143.6(4) . . ?
O11 Y1 O12 75.01(14) 2_665 2_665 ?
O11 Y1 O3 106.66(16) 2_665 . ?
O11 Y1 O5 139.6(4) 2_665 . ?
O11 Y1 O6 88.3(4) 2_665 . ?
O11 Y1 C13 114.4(4) 2_665 . ?
O11 Y1 O5' 129.1(4) 2_665 . ?
O11 Y1 O6' 77.0(4) 2_665 . ?
O11 Y1 C13' 103.4(4) 2_665 . ?
O12 Y1 O3 147.38(15) 2_665 . ?
O12 Y1 O5 124.2(4) 2_665 . ?
O12 Y1 O6 138.1(4) 2_665 . ?
O12 Y1 C13 137.4(4) 2_665 . ?
O12 Y1 O5' 132.6(4) 2_665 . ?
O12 Y1 O6' 135.9(4) 2_665 . ?
O12 Y1 C13' 142.6(4) 2_665 . ?
O3 Y1 O5 76.3(5) . . ?
O3 Y1 O6 74.0(4) . . ?
O3 Y1 C13 72.8(4) . . ?
O3 Y1 O5' 72.4(5) . . ?
O3 Y1 O6' 73.8(4) . . ?
O3 Y1 C13' 69.7(4) . . ?
O5 Y1 O6 53.0(4) . . ?
O5 Y1 C13 26.4(4) . . ?
O6 Y1 C13 26.6(3) . . ?
O5' Y1 O6' 53.3(4) . . ?
O5' Y1 C13' 26.7(3) . . ?
O6' Y1 C13' 26.7(4) . . ?
Y2 Y2 Y2 60.0 2_665 4_565 ?
Y2 Y2 O7 109.80(13) 2_665 . ?
Y2 Y2 O7 71.02(13) 4_565 . ?
Y2 Y2 O8 68.46(14) 2_665 2_665 ?
Y2 Y2 O8 109.07(15) 4_565 2_665 ?
Y2 Y2 O9 81.88(12) 2_665 . ?
Y2 Y2 O9 33.80(11) 2_665 2_665 ?
Y2 Y2 O9 34.37(11) 4_565 . ?
Y2 Y2 O9 81.49(11) 4_565 2_665 ?
Y2 Y2 O11 85.46(10) 2_665 2_665 ?
Y2 Y2 O11 102.31(10) 4_565 2_665 ?
Y2 Y2 O14 35.61(9) 2_665 . ?
Y2 Y2 O14 35.61(9) 4_565 . ?
Y2 Y2 O4 152.31(16) 2_665 . ?
Y2 Y2 O4 107.14(15) 4_565 . ?
Y2 Y2 C23 59.12(13) 2_665 2_665 ?
Y2 Y2 C23 91.87(12) 4_565 2_665 ?
Y2 Y2 O13 117.2(5) 2_665 . ?
Y2 Y2 O13 174.7(8) 4_565 . ?
Y2 Y2 O13' 123.0(5) 2_665 . ?
Y2 Y2 O13' 172.4(6) 4_565 . ?
O7 Y2 O8 85.6(2) . 2_665 ?
O7 Y2 O9 84.32(18) . . ?
O7 Y2 O9 143.50(17) . 2_665 ?
O7 Y2 O11 154.98(18) . 2_665 ?
O7 Y2 O14 75.50(18) . . ?
O7 Y2 O4 85.7(2) . . ?
O7 Y2 C23 162.89(18) . 2_665 ?
O7 Y2 O13 106.9(6) . . ?
O7 Y2 O13' 112.3(4) . . ?
O8 Y2 O9 143.10(19) 2_665 . ?
O8 Y2 O9 81.14(18) 2_665 2_665 ?
O8 Y2 O11 119.01(18) 2_665 2_665 ?
O8 Y2 O14 74.34(19) 2_665 . ?
O8 Y2 O4 137.5(2) 2_665 . ?
O8 Y2 C23 100.59(19) 2_665 2_665 ?
O8 Y2 O13 65.7(7) 2_665 . ?
O8 Y2 O13' 78.3(6) 2_665 . ?
O9 Y2 O9 86.2(2) . 2_665 ?
O9 Y2 O11 78.21(15) . 2_665 ?
O9 Y2 O11 53.35(15) 2_665 2_665 ?
O9 Y2 O14 68.78(16) . . ?
O9 Y2 O14 68.22(16) 2_665 . ?
O9 Y2 O4 76.89(19) . . ?
O9 Y2 O4 126.06(18) 2_665 . ?
O9 Y2 C23 81.22(16) . 2_665 ?
O9 Y2 C23 26.43(17) 2_665 2_665 ?
O9 Y2 O13 151.0(8) . . ?
O9 Y2 O13 98.2(5) 2_665 . ?
O9 Y2 O13' 138.1(6) . . ?
O9 Y2 O13' 98.1(4) 2_665 . ?
O11 Y2 O14 113.65(19) 2_665 . ?
O11 Y2 O4 73.03(18) 2_665 . ?
O11 Y2 C23 26.92(16) 2_665 2_665 ?
O11 Y2 O13 81.6(7) 2_665 . ?
O11 Y2 O13' 71.7(5) 2_665 . ?
O14 Y2 O4 142.05(15) . . ?
O14 Y2 C23 90.69(19) . 2_665 ?
O14 Y2 O13 139.4(7) . . ?
O14 Y2 O13' 150.9(6) . . ?
O4 Y2 C23 99.8(2) . 2_665 ?
O4 Y2 O13 77.4(7) . . ?
O4 Y2 O13' 66.9(6) . . ?
C23 Y2 O13 90.1(6) 2_665 . ?
C23 Y2 O13' 84.7(4) 2_665 . ?
Y1 Cu1 Y1 117.54(3) . 4_565 ?
Y1 Cu1 O1 37.66(13) . . ?
Y1 Cu1 O1 154.35(13) 4_565 . ?
Y1 Cu1 O2 150.58(14) . . ?
Y1 Cu1 O2 39.20(13) 4_565 . ?
Y1 Cu1 O10 43.37(11) . . ?
Y1 Cu1 O10 82.18(11) 4_565 . ?
Y1 Cu1 O12 87.72(13) . . ?
Y1 Cu1 O12 47.59(13) 4_565 . ?
Y1 Cu1 N1 112.71(17) . . ?
Y1 Cu1 N1 122.20(17) 4_565 . ?
O1 Cu1 O2 165.19(19) . . ?
O1 Cu1 O10 77.66(17) . . ?
O1 Cu1 O12 112.49(18) . . ?
O1 Cu1 N1 82.2(2) . . ?
O2 Cu1 O10 107.40(17) . . ?
O2 Cu1 O12 82.26(18) . . ?
O2 Cu1 N1 83.4(2) . . ?
O10 Cu1 O12 79.93(17) . . ?
O10 Cu1 N1 120.7(2) . . ?
O12 Cu1 N1 157.8(2) . . ?
Y1 O1 Cu1 109.9(2) . . ?
Y1 O1 C6 127.4(4) . . ?
Cu1 O1 C6 114.2(4) . . ?
Y1 O2 Cu1 108.39(19) 4_565 . ?
Y1 O2 C7 136.3(4) 4_565 . ?
Cu1 O2 C7 115.1(4) . . ?
Y2 O7 C18 135.7(5) . . ?
Y2 O8 C18 137.5(5) 4_565 . ?
Y2 O9 Y2 111.82(18) . 4_565 ?
Y2 O9 C23 142.1(4) . . ?
Y2 O9 C23 99.9(4) 4_565 . ?
Y1 O10 Cu1 94.84(15) . . ?
Y1 O10 C23 137.9(4) . . ?
Cu1 O10 C23 120.8(4) . . ?
Y1 O11 Y2 119.83(18) 4_565 4_565 ?
Y1 O11 C23 139.1(4) 4_565 . ?
Y2 O11 C23 92.6(4) 4_565 . ?
Y1 O12 Cu1 97.69(17) 4_565 . ?
Y1 O12 C24 136.1(4) 4_565 . ?
Cu1 O12 C24 121.8(3) . . ?
Y2 O14 Y2 108.77(17) 4_565 2_665 ?
Y2 O14 Y2 108.77(17) . 4_565 ?
Y2 O14 Y2 108.77(17) . 2_665 ?
Y2 O14 H14O 110.16(17) . . ?
Y2 O14 H14O 110.16(17) 4_565 . ?
Y2 O14 H14O 110.16(17) 2_665 . ?
Cu1 N1 C1 119.0(4) . . ?
Cu1 N1 C5 117.0(4) . . ?
C1 N1 C5 123.9(6) . . ?
N1 C1 C2 119.4(6) . . ?
N1 C1 C6 113.1(6) . . ?
C2 C1 C6 127.5(6) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(7) . . ?
H2 C2 C3 120.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(6) . . ?
H3 C3 C4 119.7 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
H4 C4 C5 120.8 . . ?
N1 C5 C4 118.9(6) . . ?
N1 C5 C7 113.7(6) . . ?
C4 C5 C7 127.3(6) . . ?
O1 C6 C1 110.9(5) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 C5 110.6(5) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
Y1 O3 C8 112.8(4) . . ?
Y2 O4 C8 160.7(5) . . ?
O3 C8 O4 123.0(6) . . ?
O3 C8 C9 120.2(6) . . ?
O4 C8 C9 116.8(6) . . ?
C8 C9 C10 110.0(6) . . ?
C8 C9 C11 107.6(6) . . ?
C8 C9 C12 109.2(6) . . ?
C10 C9 C11 109.9(7) . . ?
C10 C9 C12 109.3(7) . . ?
C11 C9 C12 110.6(7) . . ?
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 . . ?
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 . . ?
Y1 O5 C13 94.0(10) . . ?
Y1 O6 C13 92.0(10) . . ?
Y1 C13 O5 59.6(9) . . ?
Y1 C13 O6 61.4(9) . . ?
Y1 C13 C14 176.7(11) . . ?
O5 C13 O6 120.9(14) . . ?
O5 C13 C14 118.3(14) . . ?
O6 C13 C14 120.8(15) . . ?
C13 C14 C15 108.9(11) . . ?
C13 C14 C16 106.7(11) . . ?
C13 C14 C17 108.4(13) . . ?
C15 C14 C16 108.2(11) . . ?
C15 C14 C17 111.4(15) . . ?
C16 C14 C17 113.0(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Y1 O5' C13' 92.3(10) . . ?
Y1 O6' C13' 91.9(10) . . ?
Y1 C13' O5' 61.0(9) . . ?
Y1 C13' O6' 61.4(9) . . ?
Y1 C13' C14' 176.2(11) . . ?
O5' C13' O6' 122.1(14) . . ?
O5' C13' C14' 119.4(15) . . ?
O6' C13' C14' 118.5(14) . . ?
C13' C14' C15' 108.1(12) . . ?
C13' C14' C17' 107.4(13) . . ?
C15' C14' C17' 107.6(16) . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O7 C18 O8 125.5(7) . . ?
O7 C18 C19 117.0(9) . . ?
O8 C18 C19 117.5(8) . . ?
C18 C19 C20 111.6(8) . . ?
C18 C19 C21 109.4(9) . . ?
C18 C19 C22 105.7(8) . . ?
C20 C19 C21 108.4(10) . . ?
C20 C19 C22 111.7(12) . . ?
C21 C19 C22 110.0(9) . . ?
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 . . ?
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 . . ?
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 . . ?
Y2 C23 O9 53.7(3) 4_565 . ?
Y2 C23 O10 176.2(5) 4_565 . ?
Y2 C23 O11 60.5(3) 4_565 . ?
O9 C23 O10 122.5(6) . . ?
O9 C23 O11 114.2(6) . . ?
O10 C23 O11 123.3(6) . . ?
O12 C24 O12 119.995(17) 4_565 2_665 ?
O12 C24 O12 119.998(17) . 4_565 ?
O12 C24 O12 119.991(17) . 2_665 ?
Y2 O13 H3O1 99.0 . . ?
Y2 O13 C25 136.8(14) . . ?
H3O1 O13 C25 109.5 . . ?
O13 C25 H25A 109.5 . . ?
O13 C25 H25B 109.5 . . ?
O13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Y2 O13' H3O2 113.2 . . ?
Y2 O13' C25' 137.2(15) . . ?
H3O2 O13' C25' 109.5 . . ?
O13' C25' H25D 109.5 . . ?
O13' C25' H25E 109.5 . . ?
O13' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 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
Cu1 N1 C1 C2 177.7(5) . . . . ?
Cu1 N1 C1 C6 -2.8(7) . . . . ?
C5 N1 C1 C2 0.2(10) . . . . ?
C5 N1 C1 C6 179.7(6) . . . . ?
N1 C1 C2 C3 -2.2(10) . . . . ?
C6 C1 C2 C3 178.4(7) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
Cu1 N1 C5 C4 -175.4(5) . . . . ?
Cu1 N1 C5 C7 3.7(7) . . . . ?
C1 N1 C5 C4 2.1(10) . . . . ?
C1 N1 C5 C7 -178.7(6) . . . . ?
C3 C4 C5 N1 -2.3(9) . . . . ?
C3 C4 C5 C7 178.6(6) . . . . ?
Y1 O1 C6 C1 135.9(5) . . . . ?
Cu1 O1 C6 C1 -8.5(7) . . . . ?
N1 C1 C6 O1 7.4(8) . . . . ?
C2 C1 C6 O1 -173.2(6) . . . . ?
Y1 O2 C7 C5 -168.4(4) 4_565 . . . ?
Cu1 O2 C7 C5 5.1(7) . . . . ?
N1 C5 C7 O2 -5.7(8) . . . . ?
C4 C5 C7 O2 173.4(6) . . . . ?
Y1 O3 C8 O4 4.9(9) . . . . ?
Y1 O3 C8 C9 -177.9(5) . . . . ?
Y2 O4 C8 O3 89.0(17) . . . . ?
Y2 O4 C8 C9 -88.3(17) . . . . ?
O3 C8 C9 C10 18.9(10) . . . . ?
O3 C8 C9 C11 -100.9(8) . . . . ?
O3 C8 C9 C12 138.9(8) . . . . ?
O4 C8 C9 C10 -163.7(7) . . . . ?
O4 C8 C9 C11 76.5(8) . . . . ?
O4 C8 C9 C12 -43.6(9) . . . . ?
Y1 O5 C13 O6 -2(2) . . . . ?
Y1 O5 C13 C14 177.2(13) . . . . ?
Y1 O6 C13 O5 2(2) . . . . ?
Y1 O6 C13 C14 -177.2(14) . . . . ?
O5 C13 C14 C15 16(2) . . . . ?
O5 C13 C14 C16 -100.5(19) . . . . ?
O5 C13 C14 C17 137(2) . . . . ?
O6 C13 C14 C15 -164.2(17) . . . . ?
O6 C13 C14 C16 79.1(19) . . . . ?
O6 C13 C14 C17 -43(2) . . . . ?
Y1 O5' C13' O6' -5(2) . . . . ?
Y1 O5' C13' C14' 175.6(13) . . . . ?
Y1 O6' C13' O5' 5(2) . . . . ?
Y1 O6' C13' C14' -175.6(13) . . . . ?
O5' C13' C14' C15' -172.1(19) . . . . ?
O5' C13' C14' C17' 72(2) . . . . ?
O6' C13' C14' C15' 9(2) . . . . ?
O6' C13' C14' C17' -107(2) . . . . ?
Y2 O8 C18 O7 -19.7(15) 4_565 . . . ?
Y2 O8 C18 C19 159.5(7) 4_565 . . . ?
Y2 O7 C18 O8 15.6(14) . . . . ?
Y2 O7 C18 C19 -163.5(6) . . . . ?
O7 C18 C19 C20 -15.1(14) . . . . ?
O7 C18 C19 C21 -135.1(9) . . . . ?
O7 C18 C19 C22 106.5(11) . . . . ?
O8 C18 C19 C20 165.7(11) . . . . ?
O8 C18 C19 C21 45.7(12) . . . . ?
O8 C18 C19 C22 -72.8(12) . . . . ?
Y1 O10 C23 O9 -32.7(9) . . . . ?
Y1 O10 C23 O11 148.2(5) . . . . ?
Cu1 O10 C23 O9 -176.4(4) . . . . ?
Cu1 O10 C23 O11 4.4(8) . . . . ?
Y2 O9 C23 Y2 -146.9(7) . . . 4_565 ?
Y2 O9 C23 O10 33.4(10) . . . . ?
Y2 O9 C23 O10 -179.7(5) 4_565 . . . ?
Y2 O9 C23 O11 -147.4(5) . . . . ?
Y2 O9 C23 O11 -0.5(6) 4_565 . . . ?
Y1 O11 C23 Y2 144.3(6) 4_565 . . 4_565 ?
Y1 O11 C23 O9 144.8(5) 4_565 . . . ?
Y1 O11 C23 O10 -36.0(10) 4_565 . . . ?
Y2 O11 C23 O9 0.5(5) 4_565 . . . ?
Y2 O11 C23 O10 179.7(5) 4_565 . . . ?
Y1 O12 C24 O12 -37.8(14) 4_565 . . 4_565 ?
Y1 O12 C24 O12 140.8(5) 4_565 . . 2_665 ?
Cu1 O12 C24 O12 171.6(5) . . . 4_565 ?
Cu1 O12 C24 O12 -9.8(13) . . . 2_665 ?

_refine_diff_density_max         4.242
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.164

_shelxl_version_number           2012-9


_vrf_PLAT602_eb3024              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !
RESPONSE: For a discussion of problems encountered in refining this model, how
they were handled, and the effect on final refinement, please see the
_refine_special_details of the CIF.  This will answer Alerts below pertaining
to voids in the model, residual density, ADP size and Hirshfeld alerts.
;
_database_code_depnum_ccdc_archive 'CCDC 939977'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2012ncs0592
#TrackingRef '2012ncs0592.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H111 Cu3 Gd6 N3 O40'
_chemical_formula_sum            'C73 H111 Cu3 Gd6 N3 O40'
_chemical_formula_weight         2804.77

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1
_symmetry_space_group_name_Hall  ' -P 3 2"c'

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

_cell_length_a                   22.2578(15)
_cell_length_b                   22.2578(15)
_cell_length_c                   26.9738(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11572.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26674
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      31.2

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5444
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3612
_exptl_absorpt_correction_T_max  0.6907
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74053
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8821
_reflns_number_gt                8592
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

In the crystal structure two tBuCOO- groups and one coordinated MeOH molecule
exhibit positional disorder. For disordered components vibrational restraints
(SIMU/DELU), similar displacement restraints (EADP) and same distance
restraints (DFIX) were used to maintain sensible geometries and atomic
displacement ellipsoids. ISOR restraint was necessary to restrain C9B,
to have approximate isotropic behaviour. Approximately 21% of the unit cell
volume comprises a large region of diffused disordered solvent which
could not be modelled as discrete atomic sites. SQUEEZE routine of PLATON
was applied to remove the contributions to the structure factors from the
solvent molecules. This also improves model and good convergence was obtained
at the end of the structure refinement. A relatively large residual density
peak ( about 6el/Ang3) 4.64 Ang away for Gd1 and 4.50 Ang away from Gd2
corresponds possibly to the another Gd atom (6%) originating from crystal
impurity (small crystal grown on the main crystal surface) or/and small
twin domain which contributes to the diffraction pattern.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+62.1800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8821
_refine_ls_number_parameters     432
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4496(2) 0.0914(2) -0.02846(15) 0.0190(8) Uani 1 1 d . . .
H1A H 0.4238 0.0962 -0.0566 0.023 Uiso 1 1 calc R . .
H1B H 0.4157 0.0633 -0.0025 0.023 Uiso 1 1 calc R . .
C2 C 0.4876(2) 0.0545(2) -0.04577(14) 0.0187(7) Uani 1 1 d . . .
C3 C 0.4583(2) -0.0134(2) -0.06227(15) 0.0217(8) Uani 1 1 d . . .
H3 H 0.4093 -0.0429 -0.0631 0.026 Uiso 1 1 calc R . .
C4 C 0.5022(2) -0.0373(2) -0.07762(17) 0.0251(9) Uani 1 1 d . . .
H4 H 0.4833 -0.0836 -0.0890 0.030 Uiso 1 1 calc R . .
C5 C 0.5744(2) 0.0066(2) -0.07638(17) 0.0249(9) Uani 1 1 d . . .
H5 H 0.6046 -0.0090 -0.0878 0.030 Uiso 1 1 calc R . .
C6 C 0.6005(2) 0.0734(2) -0.05802(15) 0.0205(8) Uani 1 1 d . . .
C7 C 0.6757(2) 0.1286(2) -0.05229(17) 0.0243(9) Uani 1 1 d . . .
H7A H 0.7003 0.1094 -0.0331 0.029 Uiso 1 1 calc R . .
H7B H 0.6975 0.1420 -0.0855 0.029 Uiso 1 1 calc R . .
C13 C 0.7314(2) 0.1492(2) 0.12061(16) 0.0224(8) Uani 1 1 d . . .
C14 C 0.7163(3) 0.0922(2) 0.15874(17) 0.0305(10) Uani 1 1 d . . .
C15 C 0.7151(4) 0.0298(3) 0.1337(2) 0.0514(16) Uani 1 1 d . . .
H15A H 0.6787 0.0108 0.1084 0.077 Uiso 1 1 calc R . .
H15B H 0.7057 -0.0059 0.1586 0.077 Uiso 1 1 calc R . .
H15C H 0.7602 0.0446 0.1181 0.077 Uiso 1 1 calc R . .
C16 C 0.6450(3) 0.0698(3) 0.1806(2) 0.0412(13) Uani 1 1 d . . .
H16A H 0.6447 0.1102 0.1947 0.062 Uiso 1 1 calc R . .
H16B H 0.6345 0.0353 0.2066 0.062 Uiso 1 1 calc R . .
H16C H 0.6098 0.0495 0.1544 0.062 Uiso 1 1 calc R . .
C17 C 0.7712(3) 0.1224(4) 0.1999(2) 0.0534(16) Uani 1 1 d . . .
H17A H 0.8174 0.1395 0.1855 0.080 Uiso 1 1 calc R . .
H17B H 0.7620 0.0861 0.2243 0.080 Uiso 1 1 calc R . .
H17C H 0.7693 0.1607 0.2163 0.080 Uiso 1 1 calc R . .
C18 C 0.8049(3) 0.4374(3) 0.2632(2) 0.0458(14) Uani 1 1 d . A .
C19 C 0.8382(4) 0.4612(4) 0.3150(2) 0.0607(19) Uani 1 1 d D . .
C20A C 0.8718(10) 0.5414(5) 0.3213(5) 0.072(2) Uani 0.570(14) 1 d PDU A 1
H20A H 0.8359 0.5545 0.3184 0.108 Uiso 0.570(14) 1 calc PR A 1
H20B H 0.9070 0.5651 0.2955 0.108 Uiso 0.570(14) 1 calc PR A 1
H20C H 0.8937 0.5551 0.3540 0.108 Uiso 0.570(14) 1 calc PR A 1
C21A C 0.9065(9) 0.4606(14) 0.3209(7) 0.072(2) Uani 0.570(14) 1 d PDU A 1
H21A H 0.9250 0.4764 0.3543 0.108 Uiso 0.570(14) 1 calc PR A 1
H21B H 0.9401 0.4917 0.2963 0.108 Uiso 0.570(14) 1 calc PR A 1
H21C H 0.8979 0.4134 0.3158 0.108 Uiso 0.570(14) 1 calc PR A 1
C22A C 0.7821(6) 0.4255(9) 0.3550(4) 0.072(2) Uani 0.570(14) 1 d PDU A 1
H22A H 0.7413 0.4292 0.3462 0.108 Uiso 0.570(14) 1 calc PR A 1
H22B H 0.8003 0.4481 0.3870 0.108 Uiso 0.570(14) 1 calc PR A 1
H22C H 0.7688 0.3765 0.3572 0.108 Uiso 0.570(14) 1 calc PR A 1
C20B C 0.8332(13) 0.5258(9) 0.3306(7) 0.072(2) Uani 0.430(14) 1 d PDU A 2
H20D H 0.8542 0.5415 0.3634 0.108 Uiso 0.430(14) 1 calc PR A 2
H20E H 0.7844 0.5136 0.3318 0.108 Uiso 0.430(14) 1 calc PR A 2
H20F H 0.8580 0.5631 0.3064 0.108 Uiso 0.430(14) 1 calc PR A 2
C21B C 0.9033(11) 0.4530(18) 0.3121(9) 0.072(2) Uani 0.430(14) 1 d PDU A 2
H21D H 0.9284 0.4674 0.3436 0.108 Uiso 0.430(14) 1 calc PR A 2
H21E H 0.9335 0.4820 0.2852 0.108 Uiso 0.430(14) 1 calc PR A 2
H21F H 0.8889 0.4043 0.3056 0.108 Uiso 0.430(14) 1 calc PR A 2
C22B C 0.7916(10) 0.3947(8) 0.3462(6) 0.072(2) Uani 0.430(14) 1 d PDU A 2
H22D H 0.8070 0.4028 0.3808 0.108 Uiso 0.430(14) 1 calc PR A 2
H22E H 0.7953 0.3557 0.3329 0.108 Uiso 0.430(14) 1 calc PR A 2
H22F H 0.7432 0.3840 0.3443 0.108 Uiso 0.430(14) 1 calc PR A 2
C23A C 0.9276(6) 0.3890(10) 0.2053(7) 0.061(4) Uani 0.60(4) 1 d PU B 1
H23A H 0.9681 0.3828 0.2028 0.091 Uiso 0.60(4) 1 calc PR B 1
H23B H 0.9210 0.3977 0.2399 0.091 Uiso 0.60(4) 1 calc PR B 1
H23C H 0.9349 0.4285 0.1848 0.091 Uiso 0.60(4) 1 calc PR B 1
O14A O 0.8666(5) 0.3269(6) 0.1881(8) 0.037(3) Uani 0.60(4) 1 d PU B 1
C23B C 0.9259(9) 0.350(2) 0.1994(7) 0.064(9) Uani 0.40(4) 1 d PU B 2
H23D H 0.9651 0.3524 0.1813 0.095 Uiso 0.40(4) 1 calc PR B 2
H23E H 0.9157 0.3207 0.2287 0.095 Uiso 0.40(4) 1 calc PR B 2
H23F H 0.9379 0.3972 0.2099 0.095 Uiso 0.40(4) 1 calc PR B 2
O14B O 0.8671(8) 0.3228(11) 0.1683(9) 0.049(4) Uani 0.40(4) 1 d PU B 2
Cu1 Cu 0.59360(2) 0.18502(2) -0.016185(17) 0.01416(10) Uani 1 1 d . . .
Gd1 Gd 0.759134(9) 0.246578(9) 0.035639(7) 0.01285(6) Uani 1 1 d . . .
Gd2 Gd 0.748075(10) 0.299818(10) 0.181839(7) 0.01714(6) Uani 1 1 d . . .
N1 N 0.55647(18) 0.09468(17) -0.04369(12) 0.0182(6) Uani 1 1 d . . .
C24 C 0.61265(19) 0.22051(19) 0.09844(14) 0.0144(7) Uani 1 1 d . . .
C25 C 0.6667 0.3333 -0.0052(2) 0.0130(12) Uani 1 3 d S . .
O1 O 0.68295(14) 0.18786(14) -0.02791(10) 0.0168(5) Uani 1 1 d . C .
O2 O 0.49607(14) 0.15705(14) -0.00955(10) 0.0177(5) Uani 1 1 d . . .
O3 O 0.60688(14) 0.27841(13) -0.00540(10) 0.0148(5) Uani 1 1 d . . .
O4 O 0.64115(14) 0.20669(14) 0.06364(10) 0.0166(5) Uani 1 1 d . B .
O7 O 0.72273(15) 0.13464(15) 0.07551(11) 0.0220(6) Uani 1 1 d . C .
O8 O 0.75134(18) 0.21008(17) 0.13580(13) 0.0288(7) Uani 1 1 d . B .
O9 O 0.78366(15) 0.33623(14) 0.09411(10) 0.0176(5) Uani 1 1 d . B .
O10 O 0.64061(15) 0.23950(16) 0.14195(11) 0.0215(6) Uani 1 1 d . . .
O11 O 0.8072(2) 0.3848(2) 0.24431(16) 0.0475(10) Uani 1 1 d . A .
O12 O 0.6904(2) 0.2224(2) 0.24551(14) 0.0371(8) Uani 1 1 d . . .
O13 O 0.6667 0.3333 0.21284(18) 0.0208(10) Uani 1 3 d S . .
C8A C 0.8658(5) 0.2138(4) 0.0202(5) 0.022(2) Uani 0.589(8) 1 d PD C 1
C9A C 0.9229(4) 0.1947(4) 0.0117(3) 0.0318(18) Uani 0.589(8) 1 d PDU C 1
C10A C 0.9181(4) 0.1662(5) -0.0408(4) 0.0383(15) Uani 0.589(8) 1 d PDU C 1
H10A H 0.9250 0.2019 -0.0651 0.057 Uiso 0.589(8) 1 calc PR C 1
H10B H 0.8722 0.1252 -0.0457 0.057 Uiso 0.589(8) 1 calc PR C 1
H10C H 0.9539 0.1533 -0.0452 0.057 Uiso 0.589(8) 1 calc PR C 1
C11A C 0.9114(5) 0.1375(5) 0.0474(5) 0.0383(15) Uani 0.589(8) 1 d PDU C 1
H11A H 0.9461 0.1235 0.0414 0.057 Uiso 0.589(8) 1 calc PR C 1
H11B H 0.8648 0.0975 0.0424 0.057 Uiso 0.589(8) 1 calc PR C 1
H11C H 0.9157 0.1543 0.0815 0.057 Uiso 0.589(8) 1 calc PR C 1
C12A C 0.9926(5) 0.2610(5) 0.0175(6) 0.0383(15) Uani 0.589(8) 1 d PDU C 1
H12A H 0.9958 0.2956 -0.0064 0.057 Uiso 0.589(8) 1 calc PR C 1
H12B H 1.0301 0.2509 0.0115 0.057 Uiso 0.589(8) 1 calc PR C 1
H12C H 0.9966 0.2791 0.0512 0.057 Uiso 0.589(8) 1 calc PR C 1
O5A O 0.8190(4) 0.1969(4) -0.0120(3) 0.0209(15) Uani 0.589(8) 1 d PD C 1
O6A O 0.8687(4) 0.2486(4) 0.0578(3) 0.0218(17) Uani 0.589(8) 1 d PD C 1
C8B C 0.8750(6) 0.2259(7) 0.0443(7) 0.022(2) Uani 0.411(8) 1 d PDU C 2
C9B C 0.9324(6) 0.2074(6) 0.0523(5) 0.042(3) Uani 0.411(8) 1 d PDU C 2
C10B C 0.9685(8) 0.2363(9) 0.1030(6) 0.062(3) Uani 0.411(8) 1 d PDU C 2
H10D H 0.9379 0.2447 0.1244 0.092 Uiso 0.411(8) 1 calc PR C 2
H10E H 1.0121 0.2799 0.0978 0.092 Uiso 0.411(8) 1 calc PR C 2
H10F H 0.9783 0.2024 0.1188 0.092 Uiso 0.411(8) 1 calc PR C 2
C11B C 0.8954(9) 0.1294(7) 0.0560(10) 0.062(3) Uani 0.411(8) 1 d PDU C 2
H11D H 0.8835 0.1155 0.0907 0.092 Uiso 0.411(8) 1 calc PR C 2
H11E H 0.9257 0.1126 0.0436 0.092 Uiso 0.411(8) 1 calc PR C 2
H11F H 0.8529 0.1095 0.0361 0.092 Uiso 0.411(8) 1 calc PR C 2
C12B C 0.9898(9) 0.2456(10) 0.0155(10) 0.062(3) Uani 0.411(8) 1 d PDU C 2
H12D H 1.0077 0.2956 0.0187 0.092 Uiso 0.411(8) 1 calc PR C 2
H12E H 0.9719 0.2306 -0.0181 0.092 Uiso 0.411(8) 1 calc PR C 2
H12F H 1.0272 0.2356 0.0220 0.092 Uiso 0.411(8) 1 calc PR C 2
O5B O 0.8365(7) 0.2021(5) 0.0066(4) 0.020(2) Uani 0.411(8) 1 d PD C 2
O6B O 0.8659(5) 0.2622(6) 0.0754(4) 0.017(2) Uani 0.411(8) 1 d PD C 2


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O2 1.398(5) . ?
C1 C2 1.516(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.336(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 N1 1.341(5) . ?
C6 C7 1.509(6) . ?
C7 O1 1.410(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 O7 1.249(5) . ?
C13 O8 1.264(5) . ?
C13 C14 1.535(6) . ?
C13 Gd1 2.998(4) . ?
C14 C16 1.526(8) . ?
C14 C15 1.533(7) . ?
C14 C17 1.536(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O12 1.215(7) 2_655 ?
C18 O11 1.301(8) . ?
C18 C19 1.544(8) . ?
C19 C21A 1.534(9) . ?
C19 C22A 1.538(9) . ?
C19 C21B 1.550(10) . ?
C19 C20B 1.555(9) . ?
C19 C22B 1.562(9) . ?
C19 C20A 1.562(9) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A O14A 1.446(15) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O14A Gd2 2.401(10) . ?
C23B O14B 1.41(2) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
O14B Gd2 2.461(16) . ?
Cu1 N1 1.901(3) . ?
Cu1 O2 1.944(3) . ?
Cu1 O3 1.969(3) . ?
Cu1 O1 1.983(3) . ?
Cu1 O4 2.341(3) . ?
Cu1 Gd1 3.4668(5) 3_665 ?
Cu1 Gd1 3.5155(5) . ?
Gd1 O1 2.303(3) . ?
Gd1 O2 2.315(3) 2_655 ?
Gd1 O9 2.383(3) . ?
Gd1 O4 2.434(3) . ?
Gd1 O7 2.450(3) . ?
Gd1 O6B 2.469(11) . ?
Gd1 O5A 2.475(7) . ?
Gd1 O6A 2.489(8) . ?
Gd1 O5B 2.502(11) . ?
Gd1 O3 2.602(3) 2_655 ?
Gd1 O8 2.801(3) . ?
Gd1 C8A 2.842(8) . ?
Gd2 O12 2.314(3) . ?
Gd2 O10 2.339(3) . ?
Gd2 O11 2.380(4) . ?
Gd2 O8 2.384(3) . ?
Gd2 O10 2.386(3) 2_655 ?
Gd2 O13 2.4270(17) . ?
Gd2 O9 2.498(3) . ?
Gd2 C24 2.887(4) 2_655 ?
Gd2 Gd2 3.9464(4) 2_655 ?
Gd2 Gd2 3.9464(4) 3_665 ?
C24 O4 1.254(5) . ?
C24 O10 1.296(5) . ?
C24 O9 1.299(5) 3_665 ?
C24 Gd2 2.887(4) 3_665 ?
C25 O3 1.280(3) 2_655 ?
C25 O3 1.280(3) . ?
C25 O3 1.280(3) 3_665 ?
O2 Gd1 2.315(3) 3_665 ?
O3 Gd1 2.602(3) 3_665 ?
O9 C24 1.299(5) 2_655 ?
O10 Gd2 2.386(3) 3_665 ?
O12 C18 1.215(7) 3_665 ?
O13 Gd2 2.4270(17) 3_665 ?
O13 Gd2 2.4270(17) 2_655 ?
C8A O6A 1.258(12) . ?
C8A O5A 1.260(12) . ?
C8A C9A 1.545(10) . ?
C9A C11A 1.511(11) . ?
C9A C12A 1.523(12) . ?
C9A C10A 1.535(12) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C8B O6B 1.250(15) . ?
C8B O5B 1.263(15) . ?
C8B C9B 1.541(13) . ?
C9B C12B 1.500(17) . ?
C9B C11B 1.507(12) . ?
C9B C10B 1.554(16) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 110.9(3) . . ?
O2 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 120.0(4) . . ?
N1 C2 C1 112.9(3) . . ?
C3 C2 C1 127.1(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 119.4(4) . . ?
N1 C6 C7 113.1(3) . . ?
C5 C6 C7 127.5(4) . . ?
O1 C7 C6 111.8(3) . . ?
O1 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
O1 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O7 C13 O8 121.4(4) . . ?
O7 C13 C14 119.8(4) . . ?
O8 C13 C14 118.9(4) . . ?
O7 C13 Gd1 52.6(2) . . ?
O8 C13 Gd1 68.8(2) . . ?
C14 C13 Gd1 172.2(3) . . ?
C16 C14 C15 109.3(5) . . ?
C16 C14 C13 106.9(4) . . ?
C15 C14 C13 110.6(4) . . ?
C16 C14 C17 109.5(5) . . ?
C15 C14 C17 111.4(5) . . ?
C13 C14 C17 109.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C18 O11 127.3(5) 2_655 . ?
O12 C18 C19 116.8(6) 2_655 . ?
O11 C18 C19 115.9(5) . . ?
C21A C19 C22A 118.4(12) . . ?
C21A C19 C18 113.4(7) . . ?
C22A C19 C18 109.3(6) . . ?
C21A C19 C21B 10.4(10) . . ?
C22A C19 C21B 122.7(15) . . ?
C18 C19 C21B 103.3(8) . . ?
C21A C19 C20B 120.6(13) . . ?
C22A C19 C20B 82.7(11) . . ?
C18 C19 C20B 108.6(8) . . ?
C21B C19 C20B 128.7(16) . . ?
C21A C19 C22B 97.3(15) . . ?
C22A C19 C22B 31.7(9) . . ?
C18 C19 C22B 100.6(8) . . ?
C21B C19 C22B 97.6(17) . . ?
C20B C19 C22B 114.2(13) . . ?
C21A C19 C20A 95.0(13) . . ?
C22A C19 C20A 108.4(10) . . ?
C18 C19 C20A 111.4(6) . . ?
C21B C19 C20A 101.4(16) . . ?
C20B C19 C20A 29.3(9) . . ?
C22B C19 C20A 137.4(10) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O14A C23A H23A 109.5 . . ?
O14A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O14A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C23A O14A Gd2 130.6(8) . . ?
O14B C23B H23D 109.5 . . ?
O14B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O14B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C23B O14B Gd2 132.0(12) . . ?
N1 Cu1 O2 82.65(13) . . ?
N1 Cu1 O3 158.50(13) . . ?
O2 Cu1 O3 83.03(11) . . ?
N1 Cu1 O1 82.54(13) . . ?
O2 Cu1 O1 165.04(11) . . ?
O3 Cu1 O1 111.78(11) . . ?
N1 Cu1 O4 119.31(12) . . ?
O2 Cu1 O4 107.38(11) . . ?
O3 Cu1 O4 80.38(10) . . ?
O1 Cu1 O4 78.30(10) . . ?
N1 Cu1 Gd1 121.52(11) . 3_665 ?
O2 Cu1 Gd1 39.26(8) . 3_665 ?
O3 Cu1 Gd1 48.05(8) . 3_665 ?
O1 Cu1 Gd1 154.85(8) . 3_665 ?
O4 Cu1 Gd1 82.77(7) . 3_665 ?
N1 Cu1 Gd1 112.58(10) . . ?
O2 Cu1 Gd1 150.80(8) . . ?
O3 Cu1 Gd1 87.42(8) . . ?
O1 Cu1 Gd1 38.01(8) . . ?
O4 Cu1 Gd1 43.62(7) . . ?
Gd1 Cu1 Gd1 117.988(14) 3_665 . ?
O1 Gd1 O2 98.63(10) . 2_655 ?
O1 Gd1 O9 139.74(9) . . ?
O2 Gd1 O9 81.88(10) 2_655 . ?
O1 Gd1 O4 70.73(9) . . ?
O2 Gd1 O4 136.93(9) 2_655 . ?
O9 Gd1 O4 81.59(9) . . ?
O1 Gd1 O7 88.53(10) . . ?
O2 Gd1 O7 147.63(10) 2_655 . ?
O9 Gd1 O7 112.45(10) . . ?
O4 Gd1 O7 75.22(9) . . ?
O1 Gd1 O6B 141.9(3) . . ?
O2 Gd1 O6B 79.2(3) 2_655 . ?
O9 Gd1 O6B 78.1(3) . . ?
O4 Gd1 O6B 134.7(3) . . ?
O7 Gd1 O6B 76.0(3) . . ?
O1 Gd1 O5A 76.6(2) . . ?
O2 Gd1 O5A 75.48(19) 2_655 . ?
O9 Gd1 O5A 140.2(2) . . ?
O4 Gd1 O5A 136.23(19) . . ?
O7 Gd1 O5A 75.61(19) . . ?
O6B Gd1 O5A 66.0(3) . . ?
O1 Gd1 O6A 128.7(2) . . ?
O2 Gd1 O6A 76.3(2) 2_655 . ?
O9 Gd1 O6A 90.8(2) . . ?
O4 Gd1 O6A 143.20(19) . . ?
O7 Gd1 O6A 74.7(2) . . ?
O6B Gd1 O6A 13.51(17) . . ?
O5A Gd1 O6A 52.5(2) . . ?
O1 Gd1 O5B 90.0(3) . . ?
O2 Gd1 O5B 77.2(3) 2_655 . ?
O9 Gd1 O5B 128.6(3) . . ?
O4 Gd1 O5B 141.5(3) . . ?
O7 Gd1 O5B 71.2(3) . . ?
O6B Gd1 O5B 52.2(3) . . ?
O5A Gd1 O5B 14.02(19) . . ?
O6A Gd1 O5B 38.8(3) . . ?
O1 Gd1 O3 71.20(9) . 2_655 ?
O2 Gd1 O3 63.37(9) 2_655 2_655 ?
O9 Gd1 O3 73.40(9) . 2_655 ?
O4 Gd1 O3 73.84(9) . 2_655 ?
O7 Gd1 O3 147.19(9) . 2_655 ?
O6B Gd1 O3 135.2(3) . 2_655 ?
O5A Gd1 O3 121.72(19) . 2_655 ?
O6A Gd1 O3 138.1(2) . 2_655 ?
O5B Gd1 O3 132.0(3) . 2_655 ?
O1 Gd1 O8 129.19(10) . . ?
O2 Gd1 O8 132.14(10) 2_655 . ?
O9 Gd1 O8 63.87(9) . . ?
O4 Gd1 O8 72.29(9) . . ?
O7 Gd1 O8 48.76(10) . . ?
O6B Gd1 O8 62.4(3) . . ?
O5A Gd1 O8 109.9(2) . . ?
O6A Gd1 O8 72.0(2) . . ?
O5B Gd1 O8 98.2(3) . . ?
O3 Gd1 O8 128.21(9) 2_655 . ?
O1 Gd1 C8A 102.6(3) . . ?
O2 Gd1 C8A 75.26(19) 2_655 . ?
O9 Gd1 C8A 116.2(3) . . ?
O4 Gd1 C8A 147.09(18) . . ?
O7 Gd1 C8A 72.38(19) . . ?
O6B Gd1 C8A 39.7(3) . . ?
O5A Gd1 C8A 26.3(3) . . ?
O6A Gd1 C8A 26.2(3) . . ?
O5B Gd1 C8A 12.6(3) . . ?
O3 Gd1 C8A 136.0(2) 2_655 . ?
O8 Gd1 C8A 90.3(3) . . ?
O12 Gd2 O10 83.47(12) . . ?
O12 Gd2 O11 86.98(15) . . ?
O10 Gd2 O11 141.51(13) . . ?
O12 Gd2 O8 90.03(13) . . ?
O10 Gd2 O8 74.35(11) . . ?
O11 Gd2 O8 143.01(14) . . ?
O12 Gd2 O10 142.88(12) . 2_655 ?
O10 Gd2 O10 86.40(15) . 2_655 ?
O11 Gd2 O10 79.12(13) . 2_655 ?
O8 Gd2 O10 121.27(11) . 2_655 ?
O12 Gd2 O14A 105.4(4) . . ?
O10 Gd2 O14A 148.9(5) . . ?
O11 Gd2 O14A 69.4(5) . . ?
O8 Gd2 O14A 75.9(4) . . ?
O10 Gd2 O14A 101.6(3) 2_655 . ?
O12 Gd2 O13 75.62(12) . . ?
O10 Gd2 O13 68.19(10) . . ?
O11 Gd2 O13 73.32(13) . . ?
O8 Gd2 O13 141.01(9) . . ?
O10 Gd2 O13 67.45(10) 2_655 . ?
O14A Gd2 O13 142.6(4) . . ?
O12 Gd2 O14B 113.8(5) . . ?
O10 Gd2 O14B 137.4(5) . . ?
O11 Gd2 O14B 80.2(5) . . ?
O8 Gd2 O14B 67.4(5) . . ?
O10 Gd2 O14B 97.6(5) 2_655 . ?
O14A Gd2 O14B 12.8(2) . . ?
O13 Gd2 O14B 151.5(5) . . ?
O12 Gd2 O9 155.82(12) . . ?
O10 Gd2 O9 79.51(10) . . ?
O11 Gd2 O9 116.94(13) . . ?
O8 Gd2 O9 68.95(10) . . ?
O10 Gd2 O9 53.00(9) 2_655 . ?
O14A Gd2 O9 81.7(5) . . ?
O13 Gd2 O9 113.01(12) . . ?
O14B Gd2 O9 70.0(5) . . ?
O12 Gd2 C24 162.75(12) . 2_655 ?
O10 Gd2 C24 82.21(11) . 2_655 ?
O11 Gd2 C24 98.33(14) . 2_655 ?
O8 Gd2 C24 95.31(11) . 2_655 ?
O10 Gd2 C24 26.33(10) 2_655 2_655 ?
O14A Gd2 C24 91.8(4) . 2_655 ?
O13 Gd2 C24 90.11(12) . 2_655 ?
O14B Gd2 C24 83.3(5) . 2_655 ?
O9 Gd2 C24 26.68(10) . 2_655 ?
O12 Gd2 Gd2 110.00(10) . 2_655 ?
O10 Gd2 Gd2 81.59(7) . 2_655 ?
O11 Gd2 Gd2 66.92(11) . 2_655 ?
O8 Gd2 Gd2 146.68(8) . 2_655 ?
O10 Gd2 Gd2 32.98(7) 2_655 2_655 ?
O14A Gd2 Gd2 120.9(3) . 2_655 ?
O13 Gd2 Gd2 35.61(6) . 2_655 ?
O14B Gd2 Gd2 122.6(5) . 2_655 ?
O9 Gd2 Gd2 84.43(6) . 2_655 ?
C24 Gd2 Gd2 58.32(7) 2_655 2_655 ?
O12 Gd2 Gd2 70.83(9) . 3_665 ?
O10 Gd2 Gd2 33.74(7) . 3_665 ?
O11 Gd2 Gd2 108.21(11) . 3_665 ?
O8 Gd2 Gd2 105.50(8) . 3_665 ?
O10 Gd2 Gd2 81.07(7) 2_655 3_665 ?
O14A Gd2 Gd2 175.9(5) . 3_665 ?
O13 Gd2 Gd2 35.61(6) . 3_665 ?
O14B Gd2 Gd2 170.9(5) . 3_665 ?
O9 Gd2 Gd2 102.49(6) . 3_665 ?
C24 Gd2 Gd2 91.93(7) 2_655 3_665 ?
Gd2 Gd2 Gd2 60.0 2_655 3_665 ?
C2 N1 C6 123.3(3) . . ?
C2 N1 Cu1 118.1(3) . . ?
C6 N1 Cu1 118.5(3) . . ?
O4 C24 O10 122.6(3) . . ?
O4 C24 O9 123.0(3) . 3_665 ?
O10 C24 O9 114.5(3) . 3_665 ?
O4 C24 Gd2 177.2(3) . 3_665 ?
O10 C24 Gd2 54.73(19) . 3_665 ?
O9 C24 Gd2 59.73(19) 3_665 3_665 ?
O3 C25 O3 119.999(6) 2_655 . ?
O3 C25 O3 119.999(6) 2_655 3_665 ?
O3 C25 O3 119.999(6) . 3_665 ?
C7 O1 Cu1 113.6(2) . . ?
C7 O1 Gd1 125.8(2) . . ?
Cu1 O1 Gd1 109.96(12) . . ?
C1 O2 Cu1 115.1(2) . . ?
C1 O2 Gd1 135.9(2) . 3_665 ?
Cu1 O2 Gd1 108.64(12) . 3_665 ?
C25 O3 Cu1 122.97(18) . . ?
C25 O3 Gd1 135.4(2) . 3_665 ?
Cu1 O3 Gd1 97.69(10) . 3_665 ?
C24 O4 Cu1 120.5(2) . . ?
C24 O4 Gd1 136.8(2) . . ?
Cu1 O4 Gd1 94.81(10) . . ?
C13 O7 Gd1 103.5(3) . . ?
C13 O8 Gd2 157.7(3) . . ?
C13 O8 Gd1 86.3(3) . . ?
Gd2 O8 Gd1 106.43(12) . . ?
C24 O9 Gd1 140.0(2) 2_655 . ?
C24 O9 Gd2 93.6(2) 2_655 . ?
Gd1 O9 Gd2 116.90(11) . . ?
C24 O10 Gd2 142.2(3) . . ?
C24 O10 Gd2 98.9(2) . 3_665 ?
Gd2 O10 Gd2 113.28(12) . 3_665 ?
C18 O11 Gd2 137.6(4) . . ?
C18 O12 Gd2 136.0(4) 3_665 . ?
Gd2 O13 Gd2 108.78(11) . 3_665 ?
Gd2 O13 Gd2 108.78(11) . 2_655 ?
Gd2 O13 Gd2 108.78(11) 3_665 2_655 ?
O6A C8A O5A 121.3(9) . . ?
O6A C8A C9A 119.6(10) . . ?
O5A C8A C9A 119.0(11) . . ?
O6A C8A Gd1 61.0(5) . . ?
O5A C8A Gd1 60.4(5) . . ?
C9A C8A Gd1 179.0(7) . . ?
C11A C9A C12A 114.4(9) . . ?
C11A C9A C10A 107.0(8) . . ?
C12A C9A C10A 108.8(8) . . ?
C11A C9A C8A 108.8(7) . . ?
C12A C9A C8A 107.3(7) . . ?
C10A C9A C8A 110.7(8) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8A O5A Gd1 93.3(6) . . ?
C8A O6A Gd1 92.7(6) . . ?
O6B C8B O5B 121.2(11) . . ?
O6B C8B C9B 120.1(15) . . ?
O5B C8B C9B 118.7(13) . . ?
O6B C8B Gd1 59.9(7) . . ?
O5B C8B Gd1 61.5(6) . . ?
C9B C8B Gd1 173.7(9) . . ?
C12B C9B C11B 121.1(13) . . ?
C12B C9B C8B 109.9(11) . . ?
C11B C9B C8B 105.5(10) . . ?
C12B C9B C10B 103.3(14) . . ?
C11B C9B C10B 106.8(13) . . ?
C8B C9B C10B 109.8(11) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8B O5B Gd1 92.2(7) . . ?
C8B O6B Gd1 94.1(9) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 2500 522 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.973
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.147


_database_code_depnum_ccdc_archive 'CCDC 916293'
