# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Gd6Cu24-AC
_database_code_depnum_ccdc_archive 'CCDC 2244617'
loop_
_audit_author_name
_audit_author_address
kong
;Xiamen University
China
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H126 Cu24 Gd6 N12 O96, 10(Cl O4), Cl, O, H2 O'
_chemical_formula_sum            'C48 H128 Cl11 Cu24 Gd6 N12 O138'
_chemical_formula_weight         5940.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         C88Cl6Cu24Gd6N32O141
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   18.7431(5)
_cell_length_b                   18.7639(5)
_cell_length_c                   19.9485(6)
_cell_angle_alpha                65.084(3)
_cell_angle_beta                 76.898(2)
_cell_angle_gamma                60.275(3)
_cell_volume                     5524.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20585
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1230
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.900
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2871
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -5 0.0656
1 2 5 0.0656
-1 2 1 0.0957
1 -2 -1 0.0957
4 3 -1 0.0900
-5 -4 1 0.0576
1 -2 0 0.0785
0 0 0 0.0910
3 5 -1 0.1011
-2 -1 -5 0.0629

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4999 -2.0001 -5.0003 -0.3702 0.0982 -0.0636
1.4999 2.0001 5.0003 0.3702 -0.0982 0.0636
-1.4998 2.0000 1.0000 0.1034 0.0069 -0.2683
1.4998 -2.0000 -1.0000 -0.1034 -0.0069 0.2683
4.0003 2.9998 -1.0002 -0.1510 -0.3695 0.0015
-4.5004 -3.9998 1.0002 0.1605 0.4420 0.0518
1.4998 -1.9999 0.0001 -0.0238 0.0080 0.2949
-0.5000 0.0000 0.0000 0.0086 0.0274 -0.0376
3.0006 4.9997 -1.0002 -0.1357 -0.4049 -0.2557
-1.9998 -1.0002 -5.0003 -0.3626 0.0805 -0.1922

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.509
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -12.00   1.00    2.00    --  -41.00 -57.00   0.00   46
  2  ω   -113.00 -15.00   1.00    2.00    --  -41.00 -37.00 -60.00   98
  3  ω   -116.00 -19.00   1.00    2.00    --  -41.00 -37.00-150.00   97
  4  ω     13.00  40.00   1.00    2.00    --   41.00  57.00 150.00   27
  5  ω    -21.00  74.00   1.00    2.00    --   41.00 -77.00 120.00   95
  6  ω     50.00  98.00   1.00    2.00    --   41.00-125.00 -60.00   48
  7  ω     88.00 114.00   1.00    2.00    --   41.00  57.00 150.00   26
  8  ω    103.00 178.00   1.00   15.00    --  110.83  77.00   0.00   75
  9  ω    111.00 165.00   1.00   15.00    --  110.83  77.00 150.00   54
 10  ω    104.00 170.00   1.00   15.00    --  110.83  77.00-150.00   66
 11  ω    104.00 144.00   1.00   15.00    --  110.83  77.00  60.00   40
 12  ω     64.00 107.00   1.00   15.00    --  110.83-100.00 137.00   43
 13  ω     64.00  97.00   1.00   15.00    --  110.83 -94.00 -60.00   33
 14  ω    106.00 132.00   1.00   15.00    --  110.83 100.00-116.00   26
 15  ω     37.00 129.00   1.00   15.00    --  110.83 -45.00  60.00   92
 16  ω     41.00  68.00   1.00   15.00    --  110.83-125.00-120.00   27
 17  ω     27.00  96.00   1.00   15.00    --  110.83 -94.00  60.00   69
 18  ω     45.00 135.00   1.00   15.00    --  110.83 -45.00-150.00   90
 19  ω     99.00 170.00   1.00   15.00    --  110.83  45.00 -60.00   71
 20  ω     68.00 129.00   1.00   15.00    --  110.83-148.00  69.13   61
 21  ω     82.00 107.00   1.00   15.00    --  110.83 -94.00  30.00   25
 22  ω     82.00 107.00   1.00   15.00    --  110.83 -94.00 150.00   25
 23  ω     53.00 108.00   1.00   15.00    --  110.83-103.00-126.56   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171376000
_diffrn_orient_matrix_UB_12      -0.0009447000
_diffrn_orient_matrix_UB_13      0.0795553000
_diffrn_orient_matrix_UB_21      -0.0548190000
_diffrn_orient_matrix_UB_22      -0.0451093000
_diffrn_orient_matrix_UB_23      0.0148501000
_diffrn_orient_matrix_UB_31      0.0752560000
_diffrn_orient_matrix_UB_32      -0.0910014000
_diffrn_orient_matrix_UB_33      0.0265367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19976
_reflns_number_total             22102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         22102
_refine_ls_number_restraints     848
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.035
_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)+(0.0674P)²+22.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H25 of O25, H39 of O39, H5 of O5, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1, H30 of O30, H32 of O32, H22 of O22, H50 of
  O50, H6 of O6, H20 of O20, H10 of O10, H16 of O16, H36 of O36, H8 of O8, H18
  of O18, H56 of O56, H12 of O12, H54 of O54, All O(H,H) groups
2. Restrained distances
 Cl5-O67
 1.45 with sigma of 0.01
 Cl5-O65 = Cl3-O69
 1.45 with sigma of 0.01
 O2-O67 \\sim O65-O67 \\sim O33-O67
 with sigma of 0.02
 O2-O67 \\sim O17-O71
 with sigma of 0.04
 O17-O35 \\sim O17-O71 \\sim O69-O71 \\sim O35-O71
 with sigma of 0.02
 O65-O67 \\sim O69-O71
 with sigma of 0.04
 Cl5-O2 \\sim Cl3-O17
 with sigma of 0.02
 O33-O67 \\sim O35-O71
 with sigma of 0.04
 Cl5-O65 \\sim Cl3-O69
 with sigma of 0.02
 O65-O33 \\sim O69-O35
 with sigma of 0.04
 Cl5-O33 \\sim Cl3-O35
 with sigma of 0.02
 O2-O33 \\sim O2-O67 \\sim O65-O67 \\sim O33-O67
 with sigma of 0.02
 Cl5-O2 \\sim Cl5-O65 \\sim Cl5-O33 \\sim Cl5-O67
 with sigma of 0.01
 Cl5-O67 \\sim Cl3-O71
 with sigma of 0.02
 Cl3-O17 \\sim Cl3-O69 \\sim Cl3-O35 \\sim Cl3-O71
 with sigma of 0.01
 O2-O65 \\sim O17-O69
 with sigma of 0.04
 O2-O33 \\sim O17-O35
 with sigma of 0.04
 C40-C20 \\sim C52-C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl3)=Sof(O17)=Sof(O69)=Sof(O35)=Sof(O71)=1-FVAR(1)
 Sof(Cl5)=Sof(O2)=Sof(O65)=Sof(O33)=Sof(O67)=FVAR(1)
 Fixed Sof: H14A(0.5) H14(0.5) H16B(0.5) H16A(0.5) H18B(0.5) H18A(0.5)
 H20B(0.5) H20A(0.5) H24(0.5) H24A(0.5) H7A(0.75) H7B(0.25) C2(0.5) H2C(0.5)
 H2D(0.5) H2E(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C3(0.5) H3C(0.5)
 H3D(0.5) H3E(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) O51(0.5) H51A(0.5)
 H51B(0.5)
5.a Riding coordinates:
 O5(H5), O51(H51A,H51B)
5.b Ternary CH refined with riding coordinates:
 O1(H1), O6(H6), O8(H8), O10(H10), O12(H12), O16(H16), O18(H18), O20(H20),
 O22(H22), O30(H30), O32(H32), O36(H36), O50(H50), O54(H54), O56(H56),
 C14(H14A), C14(H14), C16(H16B), C16(H16A), C18(H18B), C18(H18A), C20(H20B),
 C20(H20A), C24(H24), C24(H24A), C7(H7A), C7(H7B)
5.c Secondary CH2 refined with riding coordinates:
 N43(H43A,H43B), N1(H1A,H1B), N4(H4A,H4B), N5(H5A,H5B), N3(H3A,H3B), N2(H2A,H2B)
5.d Aromatic/amide H refined with riding coordinates:
 O39(H39), O25(H25)
5.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C2(H2C,H2D,H2E), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C19(H19A,H19B,H19C), C5(H5C,H5D,H5E), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C),
  C23(H23A,H23B,H23C), C3(H3C,H3D,H3E), C13(H13A,H13B,H13C), C27(H27A,H27B,
 H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C52(H52A,H52B,H52C)
;
_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 0.70722(2) 0.84469(2) 0.34359(2) 0.02394(8) Uani 1 1 d . . . . .
Gd3 Gd 0.47283(2) 0.72978(2) 0.65518(2) 0.02386(8) Uani 1 1 d . . . . .
Gd2 Gd 0.28100(2) 1.09065(2) 0.34090(2) 0.02450(8) Uani 1 1 d . . . . .
Cu1 Cu 0.37696(5) 0.91530(5) 0.49863(5) 0.02413(17) Uani 1 1 d . U . . .
Cu4 Cu 0.70767(5) 0.87589(5) 0.50258(5) 0.02358(17) Uani 1 1 d . U . . .
Cu6 Cu 0.58458(5) 0.79265(5) 0.49830(5) 0.02374(17) Uani 1 1 d . U . . .
Cu8 Cu 0.59353(5) 0.82359(5) 0.65152(5) 0.02401(17) Uani 1 1 d . U . . .
Cu10 Cu 0.61460(5) 1.05372(5) 0.35049(5) 0.02426(17) Uani 1 1 d . U . . .
Cu12 Cu 0.49265(5) 0.96793(5) 0.34756(5) 0.02401(17) Uani 1 1 d . U . . .
Cu3 Cu 0.55544(6) 0.50514(6) 0.68108(5) 0.02925(19) Uani 1 1 d . U . . .
Cu7 Cu 0.92151(6) 0.72331(6) 0.32018(6) 0.0324(2) Uani 1 1 d . U . . .
Cu2 Cu 0.55028(6) 0.53912(6) 0.81704(5) 0.0311(2) Uani 1 1 d . U . . .
Cu9 Cu 0.83519(6) 0.88016(6) 0.18555(6) 0.0337(2) Uani 1 1 d . U . . .
Cu5 Cu 0.14977(6) 1.01980(7) 0.31523(6) 0.0368(2) Uani 1 1 d . U . . .
Cu11 Cu 0.24864(7) 1.07542(8) 0.18001(6) 0.0395(2) Uani 1 1 d . U . . .
Cl1 Cl 0.51302(11) 1.16228(11) 0.12606(9) 0.0387(3) Uani 1 1 d . U . . .
Cl4 Cl 0.81732(10) 0.58172(11) 0.62622(10) 0.0397(3) Uani 1 1 d . U . . .
Cl6 Cl 0.13412(10) 0.98657(12) 0.62189(11) 0.0426(4) Uani 1 1 d . U . . .
Cl7 Cl 0.46192(12) 0.73367(14) 0.37257(13) 0.0490(4) Uani 1 1 d . U . . .
Cl2 Cl 0.500000 1.000000 0.500000 0.0529(6) Uani 1 2 d S . P . .
Cl5 Cl 0.8329(5) 0.2441(6) 0.7168(6) 0.096(3) Uani 0.585(11) 1 d D U P A 1
O1 O 0.5946(3) 0.7496(3) 0.6054(2) 0.0262(8) Uani 1 1 d . U . . .
H1 H 0.644258 0.691121 0.621525 0.039 Uiso 1 1 calc R U . . .
O4 O 0.5680(3) 0.6085(3) 0.6072(2) 0.0278(8) Uani 1 1 d . U . . .
O6 O 0.5752(2) 0.8432(3) 0.3903(2) 0.0255(8) Uani 1 1 d . U . . .
H6 H 0.566513 0.805306 0.372896 0.038 Uiso 1 1 calc R U . . .
O8 O 0.4742(3) 0.7994(3) 0.5216(2) 0.0265(8) Uani 1 1 d . U . . .
H8 H 0.468483 0.763750 0.499245 0.040 Uiso 1 1 calc R U . . .
O10 O 0.7015(2) 0.8185(3) 0.6106(2) 0.0249(8) Uani 1 1 d . U . . .
H10 H 0.746135 0.756439 0.627775 0.037 Uiso 1 1 calc R U . . .
O12 O 0.7146(3) 0.9644(3) 0.5253(2) 0.0266(8) Uani 1 1 d . U . . .
H12 H 0.766840 0.967849 0.503487 0.040 Uiso 1 1 calc R U . . .
O14 O 0.2293(3) 0.9769(3) 0.3897(3) 0.0310(9) Uani 1 1 d . U . . .
O16 O 0.7072(3) 0.9397(3) 0.3956(2) 0.0262(8) Uani 1 1 d . U . . .
H16 H 0.759198 0.945647 0.380064 0.039 Uiso 1 1 calc R U . . .
O18 O 0.3972(3) 0.9489(3) 0.3920(2) 0.0263(8) Uani 1 1 d . U . . .
H18 H 0.396221 0.905695 0.375714 0.039 Uiso 1 1 calc R U . . .
O20 O 0.6914(2) 0.7938(3) 0.4771(2) 0.0254(8) Uani 1 1 d . U . . .
H20 H 0.735872 0.732596 0.499327 0.038 Uiso 1 1 calc R U . . .
O22 O 0.5888(3) 0.9887(3) 0.3115(2) 0.0268(8) Uani 1 1 d . U . . .
H22 H 0.586676 1.017582 0.256417 0.040 Uiso 1 1 calc R U . . .
O24 O 0.2913(3) 0.8638(3) 0.4915(3) 0.0304(9) Uani 1 1 d . U . . .
O26 O 0.6489(3) 0.7036(3) 0.7563(3) 0.0326(9) Uani 1 1 d . U . . .
O28 O 0.8480(3) 0.7933(3) 0.4963(3) 0.0320(9) Uani 1 1 d . U . . .
O30 O 0.5174(2) 1.1646(3) 0.3119(2) 0.0256(8) Uani 1 1 d . U . . .
H30 H 0.519089 1.184308 0.256814 0.038 Uiso 1 1 calc R U . . .
O32 O 0.1862(3) 1.1114(3) 0.2626(3) 0.0330(9) Uani 1 1 d . U . . .
H32 H 0.139734 1.172354 0.246526 0.049 Uiso 1 1 calc R U . . .
O34 O 0.7515(3) 0.9515(3) 0.2416(2) 0.0290(9) Uani 1 1 d . U . . .
O36 O 0.3641(3) 0.8807(3) 0.6070(2) 0.0262(8) Uani 1 1 d . U . . .
H36 H 0.308898 0.882662 0.623717 0.039 Uiso 1 1 calc R U . . .
O38 O 0.6394(3) 0.6494(3) 0.5055(2) 0.0291(9) Uani 1 1 d . U . . .
O40 O 0.6919(3) 1.0851(3) 0.2484(3) 0.0318(9) Uani 1 1 d . U . . .
O42 O 0.3444(3) 1.0373(3) 0.2354(3) 0.0343(9) Uani 1 1 d . U . . .
O44 O 0.8477(3) 0.7729(3) 0.3937(2) 0.0277(8) Uani 1 1 d . U . . .
O46 O 0.4353(3) 1.1592(4) 0.1525(3) 0.0438(12) Uani 1 1 d . U . . .
O48 O 0.4807(3) 0.9551(3) 0.2416(3) 0.0307(9) Uani 1 1 d . U . . .
O50 O 0.8198(3) 0.7831(3) 0.2661(2) 0.0288(9) Uani 1 1 d . U . . .
H50 H 0.812982 0.744329 0.248401 0.043 Uiso 1 1 calc R U . . .
O52 O 0.7352(3) 0.6914(3) 0.3824(3) 0.0334(10) Uani 1 1 d . . . . .
O54 O 0.4829(3) 0.5861(3) 0.7323(2) 0.0282(8) Uani 1 1 d . U . . .
H54 H 0.428254 0.585985 0.746871 0.042 Uiso 1 1 calc R U . . .
O56 O 0.5879(2) 0.9060(3) 0.6901(2) 0.0260(8) Uani 1 1 d . U . . .
H56 H 0.581650 0.882068 0.745140 0.039 Uiso 1 1 calc R U . . .
O58 O 0.5430(4) 0.4275(3) 0.8614(3) 0.0408(11) Uani 1 1 d . U . . .
O60 O 0.3678(3) 0.7172(3) 0.6136(3) 0.0354(10) Uani 1 1 d . . . . .
O62 O 0.5207(4) 1.2186(4) 0.1529(3) 0.0445(12) Uani 1 1 d . U . . .
O64 O 0.5477(4) 0.4029(3) 0.7593(3) 0.0416(11) Uani 1 1 d . U . . .
O66 O 0.5797(3) 1.0745(3) 0.1525(3) 0.0412(11) Uani 1 1 d . U . . .
O68 O 0.5681(3) 0.6449(3) 0.7619(3) 0.0293(9) Uani 1 1 d . U . . .
O70 O 0.6487(3) 0.8579(3) 0.2400(3) 0.0340(10) Uani 1 1 d . . . . .
O72 O 0.3752(3) 0.7479(3) 0.7565(3) 0.0316(9) Uani 1 1 d . . . . .
O74 O 0.2518(3) 1.2302(3) 0.2401(3) 0.0330(9) Uani 1 1 d . . . . .
O37 O 0.1439(3) 1.1780(3) 0.3817(3) 0.0354(10) Uani 1 1 d . . . . .
O19 O 0.4255(4) 0.6067(4) 0.8851(3) 0.0477(13) Uani 1 1 d . . . . .
O39 O 0.6749(3) 0.4639(4) 0.7491(3) 0.0449(12) Uani 1 1 d . . . . .
H39 H 0.733278 0.436068 0.749070 0.054 Uiso 1 1 calc R U . . .
O5 O 0.9414(3) 0.8614(4) 0.2595(3) 0.0471(13) Uani 1 1 d . . . . .
H5 H 0.921335 0.899570 0.287515 0.057 Uiso 1 1 d R U . . .
O41 O 0.2019(4) 0.8982(4) 0.6490(4) 0.0500(13) Uani 1 1 d . U . . .
O21 O 0.1518(4) 1.1003(5) 0.1346(4) 0.0567(14) Uani 1 1 d . U . . .
N43 N 0.1285(4) 0.9188(4) 0.3845(4) 0.0435(14) Uani 1 1 d . U . . .
H43A H 0.078565 0.939241 0.407259 0.052 Uiso 1 1 calc R U . . .
H43B H 0.127401 0.889307 0.358637 0.052 Uiso 1 1 calc R U . . .
O11 O 0.0576(3) 0.9850(4) 0.6497(4) 0.0505(14) Uani 1 1 d . U . . .
O45 O 0.8205(3) 0.6181(3) 0.5464(3) 0.0445(12) Uani 1 1 d . U . . .
O23 O 0.8248(3) 0.6383(4) 0.6531(4) 0.0486(13) Uani 1 1 d . U . . .
O47 O 0.0781(4) 1.0595(5) 0.2371(4) 0.0555(14) Uani 1 1 d . U . . .
O3 O 0.9280(3) 0.8054(4) 0.1395(3) 0.0496(13) Uani 1 1 d . U . . .
O49 O 0.9929(3) 0.6872(4) 0.2413(3) 0.0480(13) Uani 1 1 d . U . . .
O25 O 0.2621(4) 0.9247(4) 0.2516(4) 0.0527(14) Uani 1 1 d . . . . .
H25 H 0.292351 0.865618 0.253519 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6217(4) 0.5933(4) 0.5545(4) 0.0310(12) Uani 1 1 d . U . . .
O13 O 0.3958(3) 0.8252(4) 0.3465(4) 0.0483(13) Uani 1 1 d . U . . .
O53 O 0.1372(4) 1.0202(4) 0.5418(4) 0.0521(14) Uani 1 1 d . U . . .
O27 O 0.1451(3) 1.0437(4) 0.6465(3) 0.0421(11) Uani 1 1 d . U . . .
O55 O 0.4601(4) 0.6988(5) 0.4535(4) 0.0574(15) Uani 1 1 d . U . . .
O7 O 0.7380(3) 0.5818(3) 0.6510(3) 0.0420(11) Uani 1 1 d . U . . .
O57 O 0.5157(4) 1.1975(4) 0.0469(3) 0.0547(15) Uani 1 1 d . U . . .
O29 O 0.8817(4) 0.4947(4) 0.6523(4) 0.0519(14) Uani 1 1 d . U . . .
N1 N 1.0084(3) 0.6743(4) 0.3897(4) 0.0396(13) Uani 1 1 d . U . . .
H1A H 1.026675 0.614993 0.412163 0.048 Uiso 1 1 calc R U . . .
H1B H 1.051566 0.684158 0.364277 0.048 Uiso 1 1 calc R U . . .
N4 N 0.6307(4) 0.4444(4) 0.6131(4) 0.0414(13) Uani 1 1 d . U . . .
H4A H 0.671971 0.392480 0.639453 0.050 Uiso 1 1 calc R U . . .
H4B H 0.602564 0.432150 0.591373 0.050 Uiso 1 1 calc R U . . .
O59 O 0.9051(4) 0.5883(4) 0.3821(5) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.2411(4) 0.9019(5) 0.4421(4) 0.0330(12) Uani 1 1 d . U . . .
O15 O 0.4520(4) 0.6807(5) 0.3450(4) 0.0598(16) Uani 1 1 d . U . . .
O61 O 0.7359(4) 0.9004(5) 0.1104(3) 0.0600(16) Uani 1 1 d . . . . .
N5 N 0.6180(4) 0.5190(4) 0.8926(4) 0.0432(14) Uani 1 1 d . U . . .
H5A H 0.584968 0.534642 0.930255 0.052 Uiso 1 1 calc R U . . .
H5B H 0.653974 0.460819 0.911494 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8843(4) 0.7626(4) 0.4469(4) 0.0330(12) Uani 1 1 d . U . . .
O31 O 0.5389(4) 0.7379(5) 0.3459(4) 0.0561(15) Uani 1 1 d . U . . .
C8 C 0.4134(4) 0.9931(5) 0.2092(4) 0.0367(13) Uani 1 1 d . U . . .
O63 O 0.4365(5) 0.5462(5) 0.6149(5) 0.070(2) Uani 1 1 d . . . . .
C10 C 0.7382(4) 1.0318(4) 0.2173(4) 0.0320(12) Uani 1 1 d . U . . .
C12 C 0.6251(4) 0.6464(4) 0.7871(4) 0.0310(12) Uani 1 1 d . U . . .
N3 N 0.8370(5) 0.9922(5) 0.1186(4) 0.0526(17) Uani 1 1 d . U . . .
H3A H 0.889465 0.984852 0.113173 0.063 Uiso 1 1 calc R U . . .
H3B H 0.819558 1.007477 0.073274 0.063 Uiso 1 1 calc R U . . .
N2 N 0.3322(5) 1.0351(6) 0.1067(4) 0.0570(17) Uani 1 1 d . U . . .
H2A H 0.321121 1.001212 0.092892 0.068 Uiso 1 1 calc R U . . .
H2B H 0.329938 1.082618 0.065860 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4156(6) 0.9836(6) 0.1368(5) 0.0503(18) Uani 1 1 d . U . . .
H14A H 0.446078 1.016449 0.101900 0.060 Uiso 0.5 1 calc R U P B 2
H14 H 0.426418 0.921034 0.152352 0.060 Uiso 0.5 1 calc R U P C 1
C16 C 0.6654(6) 0.4993(5) 0.5566(5) 0.0490(18) Uani 1 1 d . U . . .
H16B H 0.717790 0.476906 0.580398 0.059 Uiso 0.5 1 calc R U P D 2
H16A H 0.641523 0.508606 0.511815 0.059 Uiso 0.5 1 calc R U P E 1
C18 C 0.6638(5) 0.5718(6) 0.8591(5) 0.0478(17) Uani 1 1 d . U . . .
H18B H 0.716682 0.530823 0.842096 0.057 Uiso 0.5 1 calc R U P F 2
H18A H 0.652307 0.602537 0.893637 0.057 Uiso 0.5 1 calc R U P G 1
C20 C 0.7840(5) 1.0636(6) 0.1471(5) 0.0509(19) Uani 1 1 d D U . . .
H20B H 0.741172 1.109513 0.109123 0.061 Uiso 0.5 1 calc R U P H 2
H20A H 0.824455 1.070982 0.165449 0.061 Uiso 0.5 1 calc R U P I 1
O2 O 0.8335(11) 0.3277(9) 0.6833(11) 0.099(5) Uani 0.585(11) 1 d D U P A 1
C22 C 0.9861(5) 0.7285(6) 0.1733(5) 0.0524(18) Uani 1 1 d . U . . .
C24 C 0.1923(5) 0.8582(6) 0.4404(5) 0.0504(18) Uani 1 1 d . U . . .
H24 H 0.159004 0.856860 0.487375 0.061 Uiso 0.5 1 calc R U P J 1
H24A H 0.232778 0.816434 0.415588 0.061 Uiso 0.5 1 calc R U P K 2
C26 C 0.5425(6) 0.3829(5) 0.8267(5) 0.0501(17) Uani 1 1 d . U . . .
C28 C 1.0500(8) 0.6860(9) 0.1214(7) 0.093(5) Uani 1 1 d . U . . .
H28A H 1.040781 0.639882 0.119440 0.139 Uiso 1 1 calc R U . . .
H28B H 1.105199 0.659889 0.139715 0.139 Uiso 1 1 calc R U . . .
H28C H 1.045169 0.730857 0.071772 0.139 Uiso 1 1 calc R U . . .
C7 C 0.9782(5) 0.7142(6) 0.4457(6) 0.0525(18) Uani 1 1 d . U . . .
H7A H 0.990732 0.765615 0.420159 0.063 Uiso 0.75 1 calc R U P L 1
H7B H 0.987874 0.660737 0.491631 0.063 Uiso 0.25 1 calc R U P M 2
C15 C 0.0898(7) 1.0905(8) 0.1687(6) 0.068(2) Uani 1 1 d . U . . .
C2 C 0.6970(13) 0.4865(11) 0.4880(10) 0.051(4) Uani 0.5 1 d . U P N 2
H2C H 0.651306 0.513219 0.455387 0.076 Uiso 0.5 1 calc R U P N 2
H2D H 0.727900 0.423256 0.497284 0.076 Uiso 0.5 1 calc R U P N 2
H2E H 0.733408 0.514331 0.464388 0.076 Uiso 0.5 1 calc R U P N 2
O65 O 0.8890(9) 0.2065(11) 0.6642(9) 0.098(4) Uani 0.585(11) 1 d D U P A 1
C17 C 0.5364(11) 0.2998(8) 0.8746(6) 0.089(4) Uani 1 1 d . U . . .
H17A H 0.567052 0.272286 0.919840 0.134 Uiso 1 1 calc R U . . .
H17B H 0.559500 0.259236 0.847916 0.134 Uiso 1 1 calc R U . . .
H17C H 0.478549 0.313435 0.887440 0.134 Uiso 1 1 calc R U . . .
C9 C 0.6894(14) 0.5905(13) 0.9084(10) 0.060(4) Uani 0.5 1 d . U P O 2
H9A H 0.641305 0.631653 0.927701 0.090 Uiso 0.5 1 calc R U P O 2
H9B H 0.726352 0.617136 0.882190 0.090 Uiso 0.5 1 calc R U P O 2
H9C H 0.718407 0.535790 0.949435 0.090 Uiso 0.5 1 calc R U P O 2
C19 C 1.0207(8) 0.6742(12) 0.5096(10) 0.047(3) Uani 0.5 1 d . U P P 1
H19A H 1.000528 0.633693 0.547293 0.070 Uiso 0.5 1 calc R U P P 1
H19B H 1.012549 0.719136 0.527462 0.070 Uiso 0.5 1 calc R U P P 1
H19C H 1.079376 0.641222 0.499803 0.070 Uiso 0.5 1 calc R U P P 1
C5 C 0.0193(10) 1.1214(14) 0.1197(10) 0.124(6) Uani 1 1 d . U . . .
H5C H -0.027057 1.175581 0.124020 0.186 Uiso 1 1 calc R U . . .
H5D H 0.001553 1.075412 0.135797 0.186 Uiso 1 1 calc R U . . .
H5E H 0.038674 1.132792 0.068024 0.186 Uiso 1 1 calc R U . . .
C21 C 0.2354(14) 0.7687(13) 0.4505(14) 0.067(4) Uani 0.5 1 d . U P Q 1
H21A H 0.200141 0.740009 0.477015 0.101 Uiso 0.5 1 calc R U P Q 1
H21B H 0.284511 0.740856 0.479288 0.101 Uiso 0.5 1 calc R U P Q 1
H21C H 0.251800 0.762415 0.402210 0.101 Uiso 0.5 1 calc R U P Q 1
C11 C 0.7498(14) 0.4636(11) 0.5360(15) 0.076(6) Uani 0.5 1 d . U P N 1
H11A H 0.783133 0.437486 0.579231 0.114 Uiso 0.5 1 calc R U P N 1
H11B H 0.761691 0.510576 0.497632 0.114 Uiso 0.5 1 calc R U P N 1
H11C H 0.762924 0.418146 0.516734 0.114 Uiso 0.5 1 calc R U P N 1
C23 C 0.1757(12) 0.7998(13) 0.5067(12) 0.059(4) Uani 0.5 1 d . U P Q 2
H23A H 0.138151 0.832614 0.538028 0.089 Uiso 0.5 1 calc R U P Q 2
H23B H 0.227106 0.754798 0.532576 0.089 Uiso 0.5 1 calc R U P Q 2
H23C H 0.150211 0.771403 0.495608 0.089 Uiso 0.5 1 calc R U P Q 2
C3 C 0.7510(10) 0.5295(11) 0.8527(9) 0.049(4) Uani 0.5 1 d . U P O 1
H3C H 0.773734 0.482248 0.900002 0.074 Uiso 0.5 1 calc R U P O 1
H3D H 0.771654 0.572596 0.839645 0.074 Uiso 0.5 1 calc R U P O 1
H3E H 0.767574 0.504475 0.814139 0.074 Uiso 0.5 1 calc R U P O 1
O33 O 0.7513(8) 0.2580(11) 0.7147(12) 0.104(5) Uani 0.585(11) 1 d D U P A 1
C13 C 0.4669(12) 0.8911(13) 0.1371(11) 0.058(4) Uani 0.5 1 d . U P R 2
H13A H 0.521016 0.866120 0.157104 0.087 Uiso 0.5 1 calc R U P R 2
H13B H 0.473622 0.892470 0.086520 0.087 Uiso 0.5 1 calc R U P R 2
H13C H 0.439523 0.854695 0.168015 0.087 Uiso 0.5 1 calc R U P R 2
O67 O 0.8705(11) 0.1928(12) 0.7876(8) 0.136(7) Uani 0.585(11) 1 d D U P A 1
C27 C 0.4808(14) 0.9895(19) 0.0844(11) 0.079(6) Uani 0.5 1 d . U P R 1
H27A H 0.475800 1.049011 0.066581 0.119 Uiso 0.5 1 calc R U P R 1
H27B H 0.477244 0.976937 0.042610 0.119 Uiso 0.5 1 calc R U P R 1
H27C H 0.533805 0.946499 0.108205 0.119 Uiso 0.5 1 calc R U P R 1
Cl3 Cl 0.8267(6) 0.2520(6) 0.6881(6) 0.070(2) Uani 0.415(11) 1 d D U P A 2
O17 O 0.7612(14) 0.230(2) 0.7228(15) 0.135(10) Uani 0.415(11) 1 d D U P A 2
O69 O 0.8855(12) 0.1608(8) 0.7174(13) 0.090(5) Uani 0.415(11) 1 d D U P A 2
O35 O 0.8382(17) 0.3027(15) 0.7178(13) 0.094(6) Uani 0.415(11) 1 d D U P A 2
O71 O 0.8259(15) 0.2869(15) 0.6091(8) 0.121(7) Uani 0.415(11) 1 d D U P A 2
O9 O 0.2326(5) 1.2278(5) 0.1114(4) 0.0685(19) Uani 1 1 d . . . . .
O73 O 0.0398(4) 1.1155(6) 0.3802(6) 0.084(3) Uani 1 1 d . . . . .
C34 C 1.0187(13) 0.7504(18) 0.4633(15) 0.075(5) Uani 0.5 1 d . U P P 2
H34A H 1.077455 0.722070 0.451385 0.113 Uiso 0.5 1 calc R U P P 2
H34B H 1.011048 0.740472 0.516211 0.113 Uiso 0.5 1 calc R U P P 2
H34C H 0.995585 0.813916 0.434600 0.113 Uiso 0.5 1 calc R U P P 2
C40 C 0.8265(13) 1.1041(15) 0.1521(12) 0.068(5) Uani 0.5 1 d D U P S 2
H40A H 0.828218 1.148346 0.103715 0.101 Uiso 0.5 1 calc R U P S 2
H40B H 0.882605 1.059765 0.167946 0.101 Uiso 0.5 1 calc R U P S 2
H40C H 0.798549 1.132754 0.188285 0.101 Uiso 0.5 1 calc R U P S 2
C52 C 0.7409(17) 1.1463(15) 0.0956(13) 0.117(10) Uani 0.5 1 d D U P S 1
H52A H 0.682867 1.159977 0.098145 0.175 Uiso 0.5 1 calc R U P S 1
H52B H 0.763429 1.147435 0.045942 0.175 Uiso 0.5 1 calc R U P S 1
H52C H 0.745741 1.190284 0.106037 0.175 Uiso 0.5 1 calc R U P S 1
O43 O 1.000000 0.500000 0.500000 0.142(8) Uani 1 2 d S . P . .
O51 O 0.4860(10) 0.5248(8) 0.5015(8) 0.065(4) Uani 0.5 1 d . . P T -1
H51A H 0.490914 0.571616 0.475780 0.097 Uiso 0.5 1 d R U P T -1
H51B H 0.447294 0.539336 0.532400 0.097 Uiso 0.5 1 d R U P T -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 Cu4 3.4618(9) . ?
Gd1 Cu6 3.4974(9) . ?
Gd1 Cu10 3.4656(9) . ?
Gd1 O6 2.449(4) . ?
Gd1 O16 2.411(4) . ?
Gd1 O20 2.424(4) . ?
Gd1 O22 2.424(4) . ?
Gd1 O34 2.508(4) . ?
Gd1 O44 2.507(4) . ?
Gd1 O50 2.406(4) . ?
Gd1 O52 2.442(4) . ?
Gd1 O70 2.421(5) . ?
Gd3 Cu1 3.5043(9) . ?
Gd3 Cu6 3.4556(9) . ?
Gd3 Cu8 3.4624(9) . ?
Gd3 O1 2.416(4) . ?
Gd3 O4 2.512(4) . ?
Gd3 O8 2.424(4) . ?
Gd3 O30 2.429(4) 2_676 ?
Gd3 O36 2.443(4) . ?
Gd3 O54 2.409(4) . ?
Gd3 O60 2.447(5) . ?
Gd3 O68 2.511(4) . ?
Gd3 O72 2.416(4) . ?
Gd2 Cu1 3.4548(9) . ?
Gd2 Cu8 3.5016(9) 2_676 ?
Gd2 Cu12 3.4612(9) . ?
Gd2 O10 2.458(4) 2_676 ?
Gd2 O12 2.427(4) 2_676 ?
Gd2 O14 2.514(5) . ?
Gd2 O18 2.415(4) . ?
Gd2 O32 2.410(4) . ?
Gd2 O42 2.511(5) . ?
Gd2 O56 2.420(4) 2_676 ?
Gd2 O74 2.416(5) . ?
Gd2 O37 2.440(5) . ?
Cu1 O8 1.967(4) . ?
Cu1 O12 1.972(4) 2_676 ?
Cu1 O18 1.952(4) . ?
Cu1 O24 2.300(4) . ?
Cu1 O36 1.972(4) . ?
Cu4 O10 1.967(4) . ?
Cu4 O12 1.962(4) . ?
Cu4 O16 1.958(4) . ?
Cu4 O20 1.979(4) . ?
Cu4 O28 2.303(5) . ?
Cu6 O1 1.957(4) . ?
Cu6 O6 1.964(4) . ?
Cu6 O8 1.967(4) . ?
Cu6 O20 1.960(4) . ?
Cu6 O38 2.303(4) . ?
Cu8 O1 1.953(4) . ?
Cu8 O10 1.974(4) . ?
Cu8 O26 2.285(5) . ?
Cu8 O30 1.973(4) 2_676 ?
Cu8 O56 1.948(4) . ?
Cu10 O16 1.950(4) . ?
Cu10 O22 1.969(4) . ?
Cu10 O30 1.942(4) . ?
Cu10 O36 1.977(4) 2_676 ?
Cu10 O40 2.257(5) . ?
Cu12 O6 1.981(4) . ?
Cu12 O18 1.940(4) . ?
Cu12 O22 1.948(4) . ?
Cu12 O48 2.296(5) . ?
Cu12 O56 1.979(4) 2_676 ?
Cu3 Cu2 3.0083(14) . ?
Cu3 O4 1.969(4) . ?
Cu3 O54 1.958(5) . ?
Cu3 O64 1.947(5) . ?
Cu3 O39 2.496(6) . ?
Cu3 N4 1.992(6) . ?
Cu3 O63 2.466(7) . ?
Cu7 Cu9 3.0134(14) . ?
Cu7 O44 1.970(4) . ?
Cu7 O50 1.961(5) . ?
Cu7 O5 2.536(6) . ?
Cu7 O49 1.942(6) . ?
Cu7 N1 1.972(6) . ?
Cu7 O59 2.449(7) . ?
Cu2 O54 1.959(4) . ?
Cu2 O58 1.963(5) . ?
Cu2 O68 1.979(4) . ?
Cu2 O19 2.448(6) . ?
Cu2 O39 2.489(6) . ?
Cu2 N5 1.985(6) . ?
Cu9 O34 1.971(4) . ?
Cu9 O50 1.955(5) . ?
Cu9 O5 2.542(6) . ?
Cu9 O3 1.944(5) . ?
Cu9 O61 2.437(7) . ?
Cu9 N3 1.972(7) . ?
Cu5 Cu11 3.0131(16) . ?
Cu5 O14 1.970(4) . ?
Cu5 O32 1.960(5) . ?
Cu5 N43 1.989(7) . ?
Cu5 O47 1.940(6) . ?
Cu5 O25 2.491(6) . ?
Cu5 O73 2.496(8) . ?
Cu11 O32 1.954(5) . ?
Cu11 O42 1.979(5) . ?
Cu11 O21 1.970(6) . ?
Cu11 O25 2.480(7) . ?
Cu11 N2 1.970(8) . ?
Cu11 O9 2.486(8) . ?
Cl1 O46 1.454(6) . ?
Cl1 O62 1.445(6) . ?
Cl1 O66 1.441(5) . ?
Cl1 O57 1.433(6) . ?
Cl4 O45 1.444(6) . ?
Cl4 O23 1.447(6) . ?
Cl4 O7 1.456(6) . ?
Cl4 O29 1.416(6) . ?
Cl6 O41 1.456(6) . ?
Cl6 O11 1.426(5) . ?
Cl6 O53 1.448(7) . ?
Cl6 O27 1.463(6) . ?
Cl7 O13 1.478(6) . ?
Cl7 O55 1.463(8) . ?
Cl7 O15 1.421(6) . ?
Cl7 O31 1.449(6) . ?
Cl5 O2 1.428(8) . ?
Cl5 O65 1.448(7) . ?
Cl5 O33 1.427(8) . ?
Cl5 O67 1.432(7) . ?
O1 H1 1.0000 . ?
O4 C1 1.299(8) . ?
O6 H6 1.0000 . ?
O8 H8 1.0000 . ?
O10 H10 1.0000 . ?
O12 H12 1.0000 . ?
O14 C4 1.295(9) . ?
O16 H16 1.0000 . ?
O18 H18 1.0000 . ?
O20 H20 1.0000 . ?
O22 H22 1.0000 . ?
O24 C4 1.236(8) . ?
O26 C12 1.234(8) . ?
O28 C6 1.245(9) . ?
O30 H30 1.0000 . ?
O32 H32 1.0000 . ?
O34 C10 1.279(8) . ?
O36 H36 1.0000 . ?
O38 C1 1.227(8) . ?
O40 C10 1.246(9) . ?
O42 C8 1.276(9) . ?
O44 C6 1.290(8) . ?
O48 C8 1.268(9) . ?
O50 H50 1.0000 . ?
O54 H54 1.0000 . ?
O56 H56 1.0000 . ?
O58 C26 1.297(10) . ?
O64 C26 1.229(10) . ?
O68 C12 1.295(8) . ?
O39 H39 0.9500 . ?
O5 H5 0.9699 . ?
O21 C15 1.264(13) . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 C24 1.467(10) . ?
O47 C15 1.253(13) . ?
O3 C22 1.295(11) . ?
O49 C22 1.245(12) . ?
O25 H25 0.9500 . ?
C1 C16 1.519(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C7 1.459(11) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C16 1.453(9) . ?
C4 C24 1.515(10) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C18 1.478(10) . ?
C6 C7 1.529(10) . ?
C8 C14 1.516(11) . ?
C10 C20 1.521(9) . ?
C12 C18 1.523(9) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C20 1.473(11) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C14 1.474(11) . ?
C14 H14A 1.0000 . ?
C14 H14 1.0000 . ?
C14 C13 1.51(2) . ?
C14 C27 1.43(3) . ?
C16 H16B 1.0000 . ?
C16 H16A 1.0000 . ?
C16 C2 1.430(18) . ?
C16 C11 1.42(2) . ?
C18 H18B 1.0000 . ?
C18 H18A 1.0000 . ?
C18 C9 1.41(2) . ?
C18 C3 1.422(19) . ?
C20 H20B 1.0000 . ?
C20 H20A 1.0000 . ?
C20 C40 1.385(18) . ?
C20 C52 1.381(18) . ?
C22 C28 1.526(13) . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C21 1.40(2) . ?
C24 C23 1.41(2) . ?
C26 C17 1.492(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C7 C19 1.373(18) . ?
C7 C34 1.41(3) . ?
C15 C5 1.545(15) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl3 O17 1.424(9) . ?
Cl3 O69 1.437(7) . ?
Cl3 O35 1.428(9) . ?
Cl3 O71 1.431(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O51 H51A 0.8497 . ?
O51 H51B 0.8504 . ?

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
Cu4 Gd1 Cu6 58.45(2) . . ?
Cu4 Gd1 Cu10 58.56(2) . . ?
Cu10 Gd1 Cu6 86.63(2) . . ?
O6 Gd1 Cu4 85.85(10) . . ?
O6 Gd1 Cu6 32.96(10) . . ?
O6 Gd1 Cu10 85.81(10) . . ?
O6 Gd1 O34 135.09(14) . . ?
O6 Gd1 O44 136.81(14) . . ?
O16 Gd1 Cu4 33.23(10) . . ?
O16 Gd1 Cu6 84.69(10) . . ?
O16 Gd1 Cu10 32.97(10) . . ?
O16 Gd1 O6 101.38(14) . . ?
O16 Gd1 O20 66.66(14) . . ?
O16 Gd1 O22 66.05(14) . . ?
O16 Gd1 O34 73.29(15) . . ?
O16 Gd1 O44 73.26(14) . . ?
O16 Gd1 O52 138.60(15) . . ?
O16 Gd1 O70 138.53(15) . . ?
O20 Gd1 Cu4 33.81(10) . . ?
O20 Gd1 Cu6 32.71(10) . . ?
O20 Gd1 Cu10 85.40(10) . . ?
O20 Gd1 O6 65.58(14) . . ?
O20 Gd1 O22 99.59(14) . . ?
O20 Gd1 O34 138.58(14) . . ?
O20 Gd1 O44 73.49(14) . . ?
O20 Gd1 O52 74.82(15) . . ?
O22 Gd1 Cu4 84.81(10) . . ?
O22 Gd1 Cu6 82.96(10) . . ?
O22 Gd1 Cu10 33.51(10) . . ?
O22 Gd1 O6 65.17(14) . . ?
O22 Gd1 O34 72.49(14) . . ?
O22 Gd1 O44 137.71(14) . . ?
O22 Gd1 O52 137.65(15) . . ?
O34 Gd1 Cu4 105.04(11) . . ?
O34 Gd1 Cu6 152.00(10) . . ?
O34 Gd1 Cu10 65.47(10) . . ?
O44 Gd1 Cu4 66.22(10) . . ?
O44 Gd1 Cu6 104.76(10) . . ?
O44 Gd1 Cu10 104.51(10) . . ?
O44 Gd1 O34 85.56(14) . . ?
O50 Gd1 Cu4 130.11(11) . . ?
O50 Gd1 Cu6 143.74(11) . . ?
O50 Gd1 Cu10 129.08(11) . . ?
O50 Gd1 O6 137.83(15) . . ?
O50 Gd1 O16 120.78(15) . . ?
O50 Gd1 O20 130.25(14) . . ?
O50 Gd1 O22 129.30(15) . . ?
O50 Gd1 O34 64.21(15) . . ?
O50 Gd1 O44 64.49(15) . . ?
O50 Gd1 O52 74.13(15) . . ?
O50 Gd1 O70 72.81(16) . . ?
O52 Gd1 Cu4 106.22(12) . . ?
O52 Gd1 Cu6 70.00(11) . . ?
O52 Gd1 Cu10 156.63(11) . . ?
O52 Gd1 O6 74.82(15) . . ?
O52 Gd1 O34 137.89(15) . . ?
O52 Gd1 O44 81.98(16) . . ?
O70 Gd1 Cu4 156.86(11) . . ?
O70 Gd1 Cu6 106.23(12) . . ?
O70 Gd1 Cu10 106.46(11) . . ?
O70 Gd1 O6 74.90(15) . . ?
O70 Gd1 O20 137.81(16) . . ?
O70 Gd1 O22 75.58(15) . . ?
O70 Gd1 O34 80.90(16) . . ?
O70 Gd1 O44 136.93(15) . . ?
O70 Gd1 O52 81.33(17) . . ?
Cu6 Gd3 Cu1 58.48(2) . . ?
Cu6 Gd3 Cu8 58.80(2) . . ?
Cu8 Gd3 Cu1 87.01(2) . . ?
O1 Gd3 Cu1 84.94(10) . . ?
O1 Gd3 Cu6 33.34(10) . . ?
O1 Gd3 Cu8 33.12(10) . . ?
O1 Gd3 O4 72.42(14) . . ?
O1 Gd3 O8 66.63(14) . . ?
O1 Gd3 O30 66.35(14) . 2_676 ?
O1 Gd3 O36 101.59(14) . . ?
O1 Gd3 O60 138.19(16) . . ?
O1 Gd3 O68 74.74(14) . . ?
O4 Gd3 Cu1 105.25(10) . . ?
O4 Gd3 Cu6 66.00(10) . . ?
O4 Gd3 Cu8 103.67(10) . . ?
O8 Gd3 Cu1 32.76(10) . . ?
O8 Gd3 Cu6 33.64(10) . . ?
O8 Gd3 Cu8 85.54(10) . . ?
O8 Gd3 O4 73.85(14) . . ?
O8 Gd3 O30 99.62(14) . 2_676 ?
O8 Gd3 O36 65.66(14) . . ?
O8 Gd3 O60 74.68(15) . . ?
O8 Gd3 O68 140.23(15) . . ?
O30 Gd3 Cu1 83.07(10) 2_676 . ?
O30 Gd3 Cu6 85.01(10) 2_676 . ?
O30 Gd3 Cu8 33.69(10) 2_676 . ?
O30 Gd3 O4 137.03(14) 2_676 . ?
O30 Gd3 O36 65.08(14) 2_676 . ?
O30 Gd3 O60 137.97(15) 2_676 . ?
O30 Gd3 O68 72.14(14) 2_676 . ?
O36 Gd3 Cu1 33.01(10) . . ?
O36 Gd3 Cu6 85.87(10) . . ?
O36 Gd3 Cu8 86.03(10) . . ?
O36 Gd3 O4 137.49(14) . . ?
O36 Gd3 O60 75.16(15) . . ?
O36 Gd3 O68 134.05(15) . . ?
O54 Gd3 Cu1 143.19(11) . . ?
O54 Gd3 Cu6 130.22(11) . . ?
O54 Gd3 Cu8 129.27(11) . . ?
O54 Gd3 O1 120.97(14) . . ?
O54 Gd3 O4 64.62(15) . . ?
O54 Gd3 O8 130.08(15) . . ?
O54 Gd3 O30 129.54(15) . 2_676 ?
O54 Gd3 O36 137.43(14) . . ?
O54 Gd3 O60 73.59(15) . . ?
O54 Gd3 O68 64.19(14) . . ?
O54 Gd3 O72 73.02(15) . . ?
O60 Gd3 Cu1 69.93(11) . . ?
O60 Gd3 Cu6 105.81(12) . . ?
O60 Gd3 Cu8 156.93(11) . . ?
O60 Gd3 O4 82.41(16) . . ?
O60 Gd3 O68 137.11(15) . . ?
O68 Gd3 Cu1 152.62(10) . . ?
O68 Gd3 Cu6 106.80(10) . . ?
O68 Gd3 Cu8 65.94(10) . . ?
O68 Gd3 O4 86.14(15) . . ?
O72 Gd3 Cu1 105.86(11) . . ?
O72 Gd3 Cu6 156.59(11) . . ?
O72 Gd3 Cu8 106.30(11) . . ?
O72 Gd3 O1 138.58(15) . . ?
O72 Gd3 O4 137.40(14) . . ?
O72 Gd3 O8 137.57(15) . . ?
O72 Gd3 O30 75.28(15) . 2_676 ?
O72 Gd3 O36 74.52(15) . . ?
O72 Gd3 O60 81.73(17) . . ?
O72 Gd3 O68 79.32(16) . . ?
Cu1 Gd2 Cu8 86.82(2) . 2_676 ?
Cu1 Gd2 Cu12 58.48(2) . . ?
Cu12 Gd2 Cu8 58.82(2) . 2_676 ?
O10 Gd2 Cu1 86.24(10) 2_676 . ?
O10 Gd2 Cu8 33.18(10) 2_676 2_676 ?
O10 Gd2 Cu12 86.50(10) 2_676 . ?
O10 Gd2 O14 136.69(15) 2_676 . ?
O10 Gd2 O42 134.51(15) 2_676 . ?
O12 Gd2 Cu1 33.80(10) 2_676 . ?
O12 Gd2 Cu8 83.44(10) 2_676 2_676 ?
O12 Gd2 Cu12 85.27(10) 2_676 . ?
O12 Gd2 O10 65.58(14) 2_676 2_676 ?
O12 Gd2 O14 73.47(15) 2_676 . ?
O12 Gd2 O42 139.97(15) 2_676 . ?
O12 Gd2 O37 74.33(15) 2_676 . ?
O14 Gd2 Cu1 65.90(10) . . ?
O14 Gd2 Cu8 152.70(10) . 2_676 ?
O14 Gd2 Cu12 104.03(10) . . ?
O18 Gd2 Cu1 33.24(10) . . ?
O18 Gd2 Cu8 84.79(10) . 2_676 ?
O18 Gd2 Cu12 32.82(10) . . ?
O18 Gd2 O10 101.93(14) . 2_676 ?
O18 Gd2 O12 66.65(14) . 2_676 ?
O18 Gd2 O14 72.92(14) . . ?
O18 Gd2 O42 74.47(15) . . ?
O18 Gd2 O56 66.16(14) . 2_676 ?
O18 Gd2 O74 138.91(16) . . ?
O18 Gd2 O37 137.84(16) . . ?
O32 Gd2 Cu1 130.14(12) . . ?
O32 Gd2 Cu8 142.33(12) . 2_676 ?
O32 Gd2 Cu12 129.26(12) . . ?
O32 Gd2 O10 137.10(15) . 2_676 ?
O32 Gd2 O12 130.27(15) . 2_676 ?
O32 Gd2 O14 64.77(15) . . ?
O32 Gd2 O18 120.96(15) . . ?
O32 Gd2 O42 64.17(16) . . ?
O32 Gd2 O56 129.65(16) . 2_676 ?
O32 Gd2 O74 73.30(16) . . ?
O32 Gd2 O37 73.90(16) . . ?
O42 Gd2 Cu1 106.36(11) . . ?
O42 Gd2 Cu8 102.62(11) . 2_676 ?
O42 Gd2 Cu12 65.93(10) . . ?
O42 Gd2 O14 86.67(16) . . ?
O56 Gd2 Cu1 84.81(10) 2_676 . ?
O56 Gd2 Cu8 32.32(10) 2_676 2_676 ?
O56 Gd2 Cu12 33.80(10) 2_676 . ?
O56 Gd2 O10 65.38(14) 2_676 2_676 ?
O56 Gd2 O12 99.31(15) 2_676 2_676 ?
O56 Gd2 O14 137.57(14) 2_676 . ?
O56 Gd2 O42 72.35(15) 2_676 . ?
O56 Gd2 O37 138.04(15) 2_676 . ?
O74 Gd2 Cu1 156.43(11) . . ?
O74 Gd2 Cu8 69.62(11) . 2_676 ?
O74 Gd2 Cu12 106.84(12) . . ?
O74 Gd2 O10 73.84(15) . 2_676 ?
O74 Gd2 O12 136.85(15) . 2_676 ?
O74 Gd2 O14 137.65(15) . . ?
O74 Gd2 O42 80.29(17) . . ?
O74 Gd2 O56 75.60(15) . 2_676 ?
O74 Gd2 O37 81.61(17) . . ?
O37 Gd2 Cu1 105.53(12) . . ?
O37 Gd2 Cu8 106.47(12) . 2_676 ?
O37 Gd2 Cu12 156.54(11) . . ?
O37 Gd2 O10 74.70(15) . 2_676 ?
O37 Gd2 O14 81.46(16) . . ?
O37 Gd2 O42 137.52(15) . . ?
Gd2 Cu1 Gd3 176.76(3) . . ?
O8 Cu1 Gd3 41.83(13) . . ?
O8 Cu1 Gd2 136.52(13) . . ?
O8 Cu1 O12 175.40(18) . 2_676 ?
O8 Cu1 O24 93.94(17) . . ?
O8 Cu1 O36 84.11(18) . . ?
O12 Cu1 Gd3 138.77(14) 2_676 . ?
O12 Cu1 Gd2 43.21(13) 2_676 . ?
O12 Cu1 O24 90.61(17) 2_676 . ?
O12 Cu1 O36 96.33(18) 2_676 . ?
O18 Cu1 Gd3 135.74(13) . . ?
O18 Cu1 Gd2 42.70(12) . . ?
O18 Cu1 O8 93.91(18) . . ?
O18 Cu1 O12 85.36(18) . 2_676 ?
O18 Cu1 O24 90.08(17) . . ?
O18 Cu1 O36 175.94(18) . . ?
O24 Cu1 Gd3 92.22(12) . . ?
O24 Cu1 Gd2 85.05(12) . . ?
O36 Cu1 Gd3 42.44(12) . . ?
O36 Cu1 Gd2 139.37(13) . . ?
O36 Cu1 O24 93.58(17) . . ?
Gd1 Cu4 Gd2 176.46(3) . 2_676 ?
O10 Cu4 Gd1 139.46(13) . . ?
O10 Cu4 Gd2 42.88(12) . 2_676 ?
O10 Cu4 O20 96.65(18) . . ?
O10 Cu4 O28 93.57(17) . . ?
O12 Cu4 Gd1 135.89(13) . . ?
O12 Cu4 Gd2 41.92(13) . 2_676 ?
O12 Cu4 O10 84.66(18) . . ?
O12 Cu4 O20 175.31(17) . . ?
O12 Cu4 O28 94.36(17) . . ?
O16 Cu4 Gd1 42.43(13) . . ?
O16 Cu4 Gd2 135.47(13) . 2_676 ?
O16 Cu4 O10 176.28(18) . . ?
O16 Cu4 O12 93.55(18) . . ?
O16 Cu4 O20 84.88(18) . . ?
O16 Cu4 O28 89.81(17) . . ?
O20 Cu4 Gd1 42.98(12) . . ?
O20 Cu4 Gd2 139.52(13) . 2_676 ?
O20 Cu4 O28 90.06(17) . . ?
O28 Cu4 Gd1 84.68(12) . . ?
O28 Cu4 Gd2 92.62(12) . 2_676 ?
Gd3 Cu6 Gd1 176.76(3) . . ?
O1 Cu6 Gd1 135.34(13) . . ?
O1 Cu6 Gd3 42.75(12) . . ?
O1 Cu6 O6 175.90(18) . . ?
O1 Cu6 O8 85.30(18) . . ?
O1 Cu6 O20 93.40(18) . . ?
O1 Cu6 O38 89.43(17) . . ?
O6 Cu6 Gd1 42.72(12) . . ?
O6 Cu6 Gd3 139.42(12) . . ?
O6 Cu6 O8 96.50(18) . . ?
O6 Cu6 O38 94.23(17) . . ?
O8 Cu6 Gd1 139.22(13) . . ?
O8 Cu6 Gd3 43.06(13) . . ?
O8 Cu6 O38 90.68(17) . . ?
O20 Cu6 Gd1 41.94(13) . . ?
O20 Cu6 Gd3 136.05(13) . . ?
O20 Cu6 O6 84.54(18) . . ?
O20 Cu6 O8 175.63(18) . . ?
O20 Cu6 O38 93.48(17) . . ?
O38 Cu6 Gd1 92.59(11) . . ?
O38 Cu6 Gd3 84.91(11) . . ?
Gd3 Cu8 Gd2 176.44(3) . 2_676 ?
O1 Cu8 Gd3 42.54(13) . . ?
O1 Cu8 Gd2 138.60(13) . 2_676 ?
O1 Cu8 O10 95.63(18) . . ?
O1 Cu8 O26 90.91(18) . . ?
O1 Cu8 O30 84.97(18) . 2_676 ?
O10 Cu8 Gd3 137.91(13) . . ?
O10 Cu8 Gd2 42.97(12) . 2_676 ?
O10 Cu8 O26 93.10(17) . . ?
O26 Cu8 Gd3 84.81(12) . . ?
O26 Cu8 Gd2 91.74(12) . 2_676 ?
O30 Cu8 Gd3 43.08(12) 2_676 . ?
O30 Cu8 Gd2 136.32(13) 2_676 2_676 ?
O30 Cu8 O10 176.76(18) 2_676 . ?
O30 Cu8 O26 90.07(17) 2_676 . ?
O56 Cu8 Gd3 137.67(13) . . ?
O56 Cu8 Gd2 41.62(12) . 2_676 ?
O56 Cu8 O1 175.13(18) . . ?
O56 Cu8 O10 84.41(18) . . ?
O56 Cu8 O26 93.96(18) . . ?
O56 Cu8 O30 94.72(18) . 2_676 ?
Gd1 Cu10 Gd3 175.87(3) . 2_676 ?
O16 Cu10 Gd1 42.27(13) . . ?
O16 Cu10 Gd3 138.73(13) . 2_676 ?
O16 Cu10 O22 84.49(18) . . ?
O16 Cu10 O36 96.32(18) . 2_676 ?
O16 Cu10 O40 90.70(17) . . ?
O22 Cu10 Gd1 42.82(12) . . ?
O22 Cu10 Gd3 136.73(13) . 2_676 ?
O22 Cu10 O36 177.23(18) . 2_676 ?
O22 Cu10 O40 90.37(18) . . ?
O30 Cu10 Gd1 137.75(13) . . ?
O30 Cu10 Gd3 41.71(13) . 2_676 ?
O30 Cu10 O16 175.69(19) . . ?
O30 Cu10 O22 95.06(18) . . ?
O30 Cu10 O36 83.93(18) . 2_676 ?
O30 Cu10 O40 93.59(17) . . ?
O36 Cu10 Gd1 138.31(13) 2_676 . ?
O36 Cu10 Gd3 42.41(12) 2_676 2_676 ?
O36 Cu10 O40 92.27(17) 2_676 . ?
O40 Cu10 Gd1 85.14(12) . . ?
O40 Cu10 Gd3 90.79(12) . 2_676 ?
Gd2 Cu12 Gd1 176.64(3) . . ?
O6 Cu12 Gd1 42.55(12) . . ?
O6 Cu12 Gd2 138.36(12) . . ?
O6 Cu12 O48 93.74(17) . . ?
O18 Cu12 Gd1 138.67(13) . . ?
O18 Cu12 Gd2 42.45(12) . . ?
O18 Cu12 O6 96.12(17) . . ?
O18 Cu12 O22 174.48(19) . . ?
O18 Cu12 O48 91.18(17) . . ?
O18 Cu12 O56 84.67(18) . 2_676 ?
O22 Cu12 Gd1 41.54(13) . . ?
O22 Cu12 Gd2 137.80(13) . . ?
O22 Cu12 O6 83.84(18) . . ?
O22 Cu12 O48 94.33(18) . . ?
O22 Cu12 O56 95.01(18) . 2_676 ?
O48 Cu12 Gd1 91.81(11) . . ?
O48 Cu12 Gd2 84.93(11) . . ?
O56 Cu12 Gd1 136.52(13) 2_676 . ?
O56 Cu12 Gd2 42.87(12) 2_676 . ?
O56 Cu12 O6 176.21(18) 2_676 . ?
O56 Cu12 O48 89.95(17) 2_676 . ?
Cu2 Cu3 Gd3 65.07(3) . . ?
O4 Cu3 Gd3 43.74(13) . . ?
O4 Cu3 Cu2 97.79(13) . . ?
O4 Cu3 O39 89.94(19) . . ?
O4 Cu3 N4 84.2(2) . . ?
O4 Cu3 O63 90.3(2) . . ?
O54 Cu3 Gd3 40.53(13) . . ?
O54 Cu3 Cu2 39.82(13) . . ?
O54 Cu3 O4 84.18(18) . . ?
O54 Cu3 O39 89.86(18) . . ?
O54 Cu3 N4 168.3(2) . . ?
O54 Cu3 O63 89.6(2) . . ?
O64 Cu3 Gd3 134.75(16) . . ?
O64 Cu3 Cu2 78.46(16) . . ?
O64 Cu3 O4 175.6(2) . . ?
O64 Cu3 O54 94.2(2) . . ?
O64 Cu3 O39 85.9(2) . . ?
O64 Cu3 N4 97.4(2) . . ?
O64 Cu3 O63 93.8(3) . . ?
O39 Cu3 Gd3 92.05(13) . . ?
O39 Cu3 Cu2 52.76(13) . . ?
N4 Cu3 Gd3 127.80(18) . . ?
N4 Cu3 Cu2 143.4(2) . . ?
N4 Cu3 O39 90.8(3) . . ?
N4 Cu3 O63 89.8(3) . . ?
O63 Cu3 Gd3 87.75(17) . . ?
O63 Cu3 Cu2 126.7(2) . . ?
O63 Cu3 O39 179.4(3) . . ?
Cu9 Cu7 Gd1 64.82(3) . . ?
O44 Cu7 Gd1 43.52(12) . . ?
O44 Cu7 Cu9 96.35(13) . . ?
O44 Cu7 O5 88.34(19) . . ?
O44 Cu7 N1 84.3(2) . . ?
O44 Cu7 O59 91.1(3) . . ?
O50 Cu7 Gd1 40.39(13) . . ?
O50 Cu7 Cu9 39.63(13) . . ?
O50 Cu7 O44 83.70(18) . . ?
O50 Cu7 O5 90.63(18) . . ?
O50 Cu7 N1 168.0(2) . . ?
O50 Cu7 O59 91.1(2) . . ?
O5 Cu7 Gd1 92.61(13) . . ?
O5 Cu7 Cu9 53.69(13) . . ?
O49 Cu7 Gd1 135.06(17) . . ?
O49 Cu7 Cu9 78.75(17) . . ?
O49 Cu7 O44 173.8(2) . . ?
O49 Cu7 O50 94.7(2) . . ?
O49 Cu7 O5 85.7(2) . . ?
O49 Cu7 N1 97.2(3) . . ?
O49 Cu7 O59 94.9(3) . . ?
N1 Cu7 Gd1 127.65(18) . . ?
N1 Cu7 Cu9 142.2(2) . . ?
N1 Cu7 O5 88.6(2) . . ?
N1 Cu7 O59 89.6(3) . . ?
O59 Cu7 Gd1 88.23(17) . . ?
O59 Cu7 Cu9 128.16(19) . . ?
O59 Cu7 O5 178.1(2) . . ?
Cu3 Cu2 Gd3 64.64(3) . . ?
O54 Cu2 Gd3 40.22(13) . . ?
O54 Cu2 Cu3 39.80(13) . . ?
O54 Cu2 O58 94.5(2) . . ?
O54 Cu2 O68 83.25(18) . . ?
O54 Cu2 O19 89.19(19) . . ?
O54 Cu2 O39 90.06(19) . . ?
O54 Cu2 N5 166.6(2) . . ?
O58 Cu2 Gd3 134.69(16) . . ?
O58 Cu2 Cu3 79.05(15) . . ?
O58 Cu2 O68 172.0(2) . . ?
O58 Cu2 O19 90.4(2) . . ?
O58 Cu2 O39 86.6(2) . . ?
O58 Cu2 N5 98.9(2) . . ?
O68 Cu2 Gd3 43.46(13) . . ?
O68 Cu2 Cu3 94.45(14) . . ?
O68 Cu2 O19 97.3(2) . . ?
O68 Cu2 O39 85.67(19) . . ?
O68 Cu2 N5 83.6(2) . . ?
O19 Cu2 Gd3 89.52(13) . . ?
O19 Cu2 Cu3 125.40(15) . . ?
O19 Cu2 O39 176.8(2) . . ?
O39 Cu2 Gd3 91.89(14) . . ?
O39 Cu2 Cu3 52.99(14) . . ?
N5 Cu2 Gd3 126.38(18) . . ?
N5 Cu2 Cu3 144.6(2) . . ?
N5 Cu2 O19 89.8(3) . . ?
N5 Cu2 O39 91.7(3) . . ?
Cu7 Cu9 Gd1 64.77(3) . . ?
O34 Cu9 Gd1 43.52(13) . . ?
O34 Cu9 Cu7 95.09(13) . . ?
O34 Cu9 O5 86.59(19) . . ?
O34 Cu9 O61 94.6(2) . . ?
O34 Cu9 N3 84.5(2) . . ?
O50 Cu9 Gd1 40.29(12) . . ?
O50 Cu9 Cu7 39.78(13) . . ?
O50 Cu9 O34 83.45(19) . . ?
O50 Cu9 O5 90.59(19) . . ?
O50 Cu9 O61 91.3(2) . . ?
O50 Cu9 N3 167.7(3) . . ?
O5 Cu9 Gd1 92.47(14) . . ?
O5 Cu9 Cu7 53.50(14) . . ?
O3 Cu9 Gd1 135.45(18) . . ?
O3 Cu9 Cu7 79.30(18) . . ?
O3 Cu9 O34 172.4(2) . . ?
O3 Cu9 O50 95.2(2) . . ?
O3 Cu9 O5 86.0(2) . . ?
O3 Cu9 O61 92.9(3) . . ?
O3 Cu9 N3 96.5(3) . . ?
O61 Cu9 Gd1 89.60(16) . . ?
O61 Cu9 Cu7 128.08(18) . . ?
O61 Cu9 O5 177.9(2) . . ?
N3 Cu9 Gd1 127.9(2) . . ?
N3 Cu9 Cu7 139.5(3) . . ?
N3 Cu9 O5 86.1(3) . . ?
N3 Cu9 O61 92.2(3) . . ?
Cu11 Cu5 Gd2 65.07(3) . . ?
O14 Cu5 Gd2 43.87(13) . . ?
O14 Cu5 Cu11 97.48(14) . . ?
O14 Cu5 N43 83.8(2) . . ?
O14 Cu5 O25 88.5(2) . . ?
O14 Cu5 O73 90.2(3) . . ?
O32 Cu5 Gd2 40.65(13) . . ?
O32 Cu5 Cu11 39.59(15) . . ?
O32 Cu5 O14 84.38(19) . . ?
O32 Cu5 N43 168.2(2) . . ?
O32 Cu5 O25 89.2(2) . . ?
O32 Cu5 O73 90.0(2) . . ?
N43 Cu5 Gd2 127.55(19) . . ?
N43 Cu5 Cu11 143.3(2) . . ?
N43 Cu5 O25 91.0(3) . . ?
N43 Cu5 O73 89.6(3) . . ?
O47 Cu5 Gd2 134.8(2) . . ?
O47 Cu5 Cu11 79.0(2) . . ?
O47 Cu5 O14 175.9(3) . . ?
O47 Cu5 O32 94.1(2) . . ?
O47 Cu5 N43 97.7(3) . . ?
O47 Cu5 O25 87.6(3) . . ?
O47 Cu5 O73 93.6(3) . . ?
O25 Cu5 Gd2 91.23(14) . . ?
O25 Cu5 Cu11 52.53(17) . . ?
O25 Cu5 O73 178.6(2) . . ?
O73 Cu5 Gd2 87.37(17) . . ?
O73 Cu5 Cu11 127.0(2) . . ?
Cu5 Cu11 Gd2 64.53(3) . . ?
O32 Cu11 Gd2 40.19(13) . . ?
O32 Cu11 Cu5 39.72(14) . . ?
O32 Cu11 O42 83.4(2) . . ?
O32 Cu11 O21 94.5(3) . . ?
O32 Cu11 O25 89.6(2) . . ?
O32 Cu11 N2 167.4(3) . . ?
O32 Cu11 O9 88.7(2) . . ?
O42 Cu11 Gd2 43.47(15) . . ?
O42 Cu11 Cu5 95.19(15) . . ?
O42 Cu11 O25 86.0(2) . . ?
O42 Cu11 O9 93.8(2) . . ?
O21 Cu11 Gd2 134.7(2) . . ?
O21 Cu11 Cu5 78.9(2) . . ?
O21 Cu11 O42 172.7(3) . . ?
O21 Cu11 O25 87.0(3) . . ?
O21 Cu11 O9 93.1(3) . . ?
O25 Cu11 Gd2 91.04(15) . . ?
O25 Cu11 Cu5 52.85(15) . . ?
O25 Cu11 O9 178.3(2) . . ?
N2 Cu11 Gd2 127.2(2) . . ?
N2 Cu11 Cu5 144.2(3) . . ?
N2 Cu11 O42 84.2(3) . . ?
N2 Cu11 O21 98.1(3) . . ?
N2 Cu11 O25 91.5(3) . . ?
N2 Cu11 O9 90.1(3) . . ?
O9 Cu11 Gd2 87.68(16) . . ?
O9 Cu11 Cu5 125.5(2) . . ?
O62 Cl1 O46 109.3(3) . . ?
O66 Cl1 O46 109.5(3) . . ?
O66 Cl1 O62 109.9(3) . . ?
O57 Cl1 O46 110.0(4) . . ?
O57 Cl1 O62 108.8(4) . . ?
O57 Cl1 O66 109.4(4) . . ?
O45 Cl4 O23 107.9(4) . . ?
O45 Cl4 O7 109.3(3) . . ?
O23 Cl4 O7 108.5(4) . . ?
O29 Cl4 O45 109.9(4) . . ?
O29 Cl4 O23 111.0(4) . . ?
O29 Cl4 O7 110.2(4) . . ?
O41 Cl6 O27 108.5(4) . . ?
O11 Cl6 O41 110.4(4) . . ?
O11 Cl6 O53 111.1(4) . . ?
O11 Cl6 O27 109.8(4) . . ?
O53 Cl6 O41 108.8(4) . . ?
O53 Cl6 O27 108.1(4) . . ?
O55 Cl7 O13 108.5(4) . . ?
O15 Cl7 O13 110.7(4) . . ?
O15 Cl7 O55 110.9(4) . . ?
O15 Cl7 O31 110.6(4) . . ?
O31 Cl7 O13 106.8(4) . . ?
O31 Cl7 O55 109.2(4) . . ?
O2 Cl5 O65 96.5(13) . . ?
O2 Cl5 O67 113.1(9) . . ?
O33 Cl5 O2 108.3(8) . . ?
O33 Cl5 O65 113.6(14) . . ?
O33 Cl5 O67 115.9(9) . . ?
O67 Cl5 O65 107.9(9) . . ?
Gd3 O1 H1 109.1 . . ?
Cu6 O1 Gd3 103.91(18) . . ?
Cu6 O1 H1 109.1 . . ?
Cu8 O1 Gd3 104.33(18) . . ?
Cu8 O1 Cu6 120.6(2) . . ?
Cu8 O1 H1 109.1 . . ?
Cu3 O4 Gd3 103.45(18) . . ?
C1 O4 Gd3 141.1(4) . . ?
C1 O4 Cu3 115.3(4) . . ?
Gd1 O6 H6 110.5 . . ?
Cu6 O6 Gd1 104.32(17) . . ?
Cu6 O6 Cu12 116.3(2) . . ?
Cu6 O6 H6 110.5 . . ?
Cu12 O6 Gd1 104.29(17) . . ?
Cu12 O6 H6 110.5 . . ?
Gd3 O8 H8 109.3 . . ?
Cu1 O8 Gd3 105.41(18) . . ?
Cu1 O8 Cu6 119.6(2) . . ?
Cu1 O8 H8 109.3 . . ?
Cu6 O8 Gd3 103.30(18) . . ?
Cu6 O8 H8 109.3 . . ?
Gd2 O10 H10 111.0 2_676 . ?
Cu4 O10 Gd2 104.12(17) . 2_676 ?
Cu4 O10 Cu8 115.5(2) . . ?
Cu4 O10 H10 111.0 . . ?
Cu8 O10 Gd2 103.85(18) . 2_676 ?
Cu8 O10 H10 111.0 . . ?
Gd2 O12 H12 109.2 2_676 . ?
Cu1 O12 Gd2 102.99(18) 2_676 2_676 ?
Cu1 O12 H12 109.2 2_676 . ?
Cu4 O12 Gd2 105.40(18) . 2_676 ?
Cu4 O12 Cu1 120.3(2) . 2_676 ?
Cu4 O12 H12 109.2 . . ?
Cu5 O14 Gd2 103.24(19) . . ?
C4 O14 Gd2 141.5(4) . . ?
C4 O14 Cu5 115.1(4) . . ?
Gd1 O16 H16 109.0 . . ?
Cu4 O16 Gd1 104.35(18) . . ?
Cu4 O16 H16 109.0 . . ?
Cu10 O16 Gd1 104.76(18) . . ?
Cu10 O16 Cu4 120.2(2) . . ?
Cu10 O16 H16 109.0 . . ?
Gd2 O18 H18 109.0 . . ?
Cu1 O18 Gd2 104.06(18) . . ?
Cu1 O18 H18 109.0 . . ?
Cu12 O18 Gd2 104.73(18) . . ?
Cu12 O18 Cu1 120.5(2) . . ?
Cu12 O18 H18 109.0 . . ?
Gd1 O20 H20 109.5 . . ?
Cu4 O20 Gd1 103.22(17) . . ?
Cu4 O20 H20 109.5 . . ?
Cu6 O20 Gd1 105.35(18) . . ?
Cu6 O20 Cu4 119.2(2) . . ?
Cu6 O20 H20 109.5 . . ?
Gd1 O22 H22 108.5 . . ?
Cu10 O22 Gd1 103.67(17) . . ?
Cu10 O22 H22 108.5 . . ?
Cu12 O22 Gd1 106.27(18) . . ?
Cu12 O22 Cu10 120.9(2) . . ?
Cu12 O22 H22 108.5 . . ?
C4 O24 Cu1 124.0(4) . . ?
C12 O26 Cu8 124.3(4) . . ?
C6 O28 Cu4 123.9(4) . . ?
Gd3 O30 H30 108.6 2_676 . ?
Cu8 O30 Gd3 103.23(17) 2_676 2_676 ?
Cu8 O30 H30 108.6 2_676 . ?
Cu10 O30 Gd3 106.17(18) . 2_676 ?
Cu10 O30 Cu8 121.0(2) . 2_676 ?
Cu10 O30 H30 108.6 . . ?
Gd2 O32 H32 113.2 . . ?
Cu5 O32 Gd2 107.4(2) . . ?
Cu5 O32 H32 113.2 . . ?
Cu11 O32 Gd2 108.3(2) . . ?
Cu11 O32 Cu5 100.7(2) . . ?
Cu11 O32 H32 113.2 . . ?
Cu9 O34 Gd1 103.71(19) . . ?
C10 O34 Gd1 141.1(4) . . ?
C10 O34 Cu9 115.2(4) . . ?
Gd3 O36 H36 110.5 . . ?
Cu1 O36 Gd3 104.55(18) . . ?
Cu1 O36 Cu10 115.9(2) . 2_676 ?
Cu1 O36 H36 110.5 . . ?
Cu10 O36 Gd3 104.50(17) 2_676 . ?
Cu10 O36 H36 110.5 2_676 . ?
C1 O38 Cu6 124.0(4) . . ?
C10 O40 Cu10 123.9(4) . . ?
Cu11 O42 Gd2 103.7(2) . . ?
C8 O42 Gd2 142.3(4) . . ?
C8 O42 Cu11 113.9(5) . . ?
Cu7 O44 Gd1 103.73(18) . . ?
C6 O44 Gd1 141.3(4) . . ?
C6 O44 Cu7 114.9(4) . . ?
C8 O48 Cu12 123.8(4) . . ?
Gd1 O50 H50 113.2 . . ?
Cu7 O50 Gd1 107.7(2) . . ?
Cu7 O50 H50 113.2 . . ?
Cu9 O50 Gd1 108.01(18) . . ?
Cu9 O50 Cu7 100.6(2) . . ?
Cu9 O50 H50 113.2 . . ?
Gd3 O54 H54 113.3 . . ?
Cu3 O54 Gd3 107.59(19) . . ?
Cu3 O54 Cu2 100.4(2) . . ?
Cu3 O54 H54 113.3 . . ?
Cu2 O54 Gd3 108.12(19) . . ?
Cu2 O54 H54 113.3 . . ?
Gd2 O56 H56 108.6 2_676 . ?
Cu8 O56 Gd2 106.06(18) . 2_676 ?
Cu8 O56 Cu12 121.1(2) . 2_676 ?
Cu8 O56 H56 108.6 . . ?
Cu12 O56 Gd2 103.32(17) 2_676 2_676 ?
Cu12 O56 H56 108.6 2_676 . ?
C26 O58 Cu2 126.9(5) . . ?
C26 O64 Cu3 130.1(5) . . ?
Cu2 O68 Gd3 103.72(18) . . ?
C12 O68 Gd3 140.8(4) . . ?
C12 O68 Cu2 115.2(4) . . ?
Cu3 O39 H39 142.9 . . ?
Cu2 O39 Cu3 74.24(15) . . ?
Cu2 O39 H39 142.9 . . ?
Cu7 O5 Cu9 72.81(16) . . ?
Cu7 O5 H5 116.1 . . ?
Cu9 O5 H5 116.1 . . ?
C15 O21 Cu11 126.0(6) . . ?
Cu5 N43 H43A 109.5 . . ?
Cu5 N43 H43B 109.5 . . ?
H43A N43 H43B 108.0 . . ?
C24 N43 Cu5 110.9(5) . . ?
C24 N43 H43A 109.5 . . ?
C24 N43 H43B 109.5 . . ?
C15 O47 Cu5 127.7(6) . . ?
C22 O3 Cu9 126.5(6) . . ?
C22 O49 Cu7 128.4(5) . . ?
Cu5 O25 H25 142.7 . . ?
Cu11 O25 Cu5 74.62(17) . . ?
Cu11 O25 H25 142.7 . . ?
O4 C1 C16 116.5(6) . . ?
O38 C1 O4 123.9(6) . . ?
O38 C1 C16 119.6(6) . . ?
Cu7 N1 H1A 109.4 . . ?
Cu7 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C7 N1 Cu7 111.2(5) . . ?
C7 N1 H1A 109.4 . . ?
C7 N1 H1B 109.4 . . ?
Cu3 N4 H4A 109.5 . . ?
Cu3 N4 H4B 109.5 . . ?
H4A N4 H4B 108.1 . . ?
C16 N4 Cu3 110.6(5) . . ?
C16 N4 H4A 109.5 . . ?
C16 N4 H4B 109.5 . . ?
O14 C4 C24 117.4(6) . . ?
O24 C4 O14 123.6(6) . . ?
O24 C4 C24 119.0(6) . . ?
Cu2 N5 H5A 109.7 . . ?
Cu2 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
C18 N5 Cu2 110.0(5) . . ?
C18 N5 H5A 109.7 . . ?
C18 N5 H5B 109.7 . . ?
O28 C6 O44 123.9(6) . . ?
O28 C6 C7 119.0(6) . . ?
O44 C6 C7 117.0(6) . . ?
O42 C8 C14 119.1(7) . . ?
O48 C8 O42 122.9(7) . . ?
O48 C8 C14 118.0(7) . . ?
O34 C10 C20 117.8(6) . . ?
O40 C10 O34 124.3(6) . . ?
O40 C10 C20 117.9(6) . . ?
O26 C12 O68 124.0(6) . . ?
O26 C12 C18 119.6(6) . . ?
O68 C12 C18 116.4(6) . . ?
Cu9 N3 H3A 109.3 . . ?
Cu9 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C20 N3 Cu9 111.5(5) . . ?
C20 N3 H3A 109.3 . . ?
C20 N3 H3B 109.3 . . ?
Cu11 N2 H2A 109.3 . . ?
Cu11 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C14 N2 Cu11 111.5(5) . . ?
C14 N2 H2A 109.3 . . ?
C14 N2 H2B 109.3 . . ?
C8 C14 H14A 103.9 . . ?
C8 C14 H14 103.6 . . ?
N2 C14 C8 109.6(7) . . ?
N2 C14 H14A 103.9 . . ?
N2 C14 H14 103.6 . . ?
N2 C14 C13 118.8(10) . . ?
C13 C14 C8 114.8(9) . . ?
C13 C14 H14A 103.9 . . ?
C27 C14 C8 118.4(13) . . ?
C27 C14 N2 115.9(11) . . ?
C27 C14 H14 103.6 . . ?
C1 C16 H16B 100.3 . . ?
C1 C16 H16A 99.4 . . ?
N4 C16 C1 112.0(6) . . ?
N4 C16 H16B 100.3 . . ?
N4 C16 H16A 99.4 . . ?
C2 C16 C1 117.4(9) . . ?
C2 C16 N4 121.1(10) . . ?
C2 C16 H16B 100.3 . . ?
C11 C16 C1 118.8(10) . . ?
C11 C16 N4 121.3(10) . . ?
C11 C16 H16A 99.4 . . ?
N5 C18 C12 110.8(6) . . ?
N5 C18 H18B 103.1 . . ?
N5 C18 H18A 104.0 . . ?
C12 C18 H18B 103.1 . . ?
C12 C18 H18A 104.0 . . ?
C9 C18 N5 116.1(10) . . ?
C9 C18 C12 118.0(10) . . ?
C9 C18 H18B 103.1 . . ?
C3 C18 N5 120.4(9) . . ?
C3 C18 C12 111.7(9) . . ?
C3 C18 H18A 104.0 . . ?
C10 C20 H20B 106.1 . . ?
C10 C20 H20A 103.0 . . ?
N3 C20 C10 110.7(6) . . ?
N3 C20 H20B 106.1 . . ?
N3 C20 H20A 103.0 . . ?
C40 C20 C10 115.2(11) . . ?
C40 C20 N3 111.8(11) . . ?
C40 C20 H20B 106.1 . . ?
C52 C20 C10 117.7(11) . . ?
C52 C20 N3 116.8(15) . . ?
C52 C20 H20A 103.0 . . ?
O3 C22 C28 113.9(9) . . ?
O49 C22 O3 127.0(8) . . ?
O49 C22 C28 119.1(9) . . ?
N43 C24 C4 110.5(6) . . ?
N43 C24 H24 101.8 . . ?
N43 C24 H24A 101.1 . . ?
C4 C24 H24 101.8 . . ?
C4 C24 H24A 101.1 . . ?
C21 C24 N43 119.9(11) . . ?
C21 C24 C4 117.3(10) . . ?
C21 C24 H24 101.8 . . ?
C23 C24 N43 119.2(10) . . ?
C23 C24 C4 119.5(11) . . ?
C23 C24 H24A 101.1 . . ?
O58 C26 C17 115.5(8) . . ?
O64 C26 O58 125.5(7) . . ?
O64 C26 C17 119.0(8) . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C7 C6 110.5(7) . . ?
N1 C7 H7A 100.0 . . ?
N1 C7 H7B 100.4 . . ?
C6 C7 H7A 100.0 . . ?
C6 C7 H7B 100.4 . . ?
C19 C7 N1 120.1(9) . . ?
C19 C7 C6 120.4(10) . . ?
C19 C7 H7A 100.0 . . ?
C34 C7 N1 123.6(12) . . ?
C34 C7 C6 116.3(11) . . ?
C34 C7 H7B 100.4 . . ?
O21 C15 C5 115.6(11) . . ?
O47 C15 O21 128.2(8) . . ?
O47 C15 C5 116.2(11) . . ?
C16 C2 H2C 109.5 . . ?
C16 C2 H2D 109.5 . . ?
C16 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C26 C17 H17A 109.5 . . ?
C26 C17 H17B 109.5 . . ?
C26 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C9 H9A 109.5 . . ?
C18 C9 H9B 109.5 . . ?
C18 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C5 H5C 109.5 . . ?
C15 C5 H5D 109.5 . . ?
C15 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C11 H11A 109.5 . . ?
C16 C11 H11B 109.5 . . ?
C16 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C3 H3C 109.5 . . ?
C18 C3 H3D 109.5 . . ?
C18 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O17 Cl3 O69 90.5(16) . . ?
O17 Cl3 O35 114.0(10) . . ?
O17 Cl3 O71 114.2(10) . . ?
O35 Cl3 O69 110.7(15) . . ?
O35 Cl3 O71 113.0(9) . . ?
O71 Cl3 O69 112.5(10) . . ?
C7 C34 H34A 109.5 . . ?
C7 C34 H34B 109.5 . . ?
C7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H51A O51 H51B 104.5 . . ?

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
_geom_hbond_publ_flag
O1 H1 O7 1.00 1.88 2.876(7) 179.4 . yes
O6 H6 O31 1.00 1.87 2.869(8) 173.6 . yes
O8 H8 O55 1.00 1.88 2.880(8) 177.5 . yes
O10 H10 O23 1.00 1.87 2.866(7) 173.7 . yes
O12 H12 O53 1.00 1.90 2.895(7) 177.1 2_676 yes
O16 H16 O27 1.00 1.84 2.837(7) 178.8 2_676 yes
O18 H18 O13 1.00 1.84 2.837(7) 179.2 . yes
O20 H20 O45 1.00 1.90 2.898(7) 176.4 . yes
O22 H22 O66 1.00 1.89 2.891(7) 178.5 . yes
O30 H30 O62 1.00 1.89 2.891(7) 177.8 . yes
O36 H36 O41 1.00 1.86 2.854(7) 174.3 . yes
O56 H56 O46 1.00 1.87 2.866(7) 177.3 2_676 yes
O5 H5 O27 0.97 1.88 2.808(8) 158.9 2_676 yes
C34 H34A O71 0.98 1.91 2.83(3) 154.7 2_766 yes
O51 H51A O55 0.85 2.02 2.795(15) 151.3 . yes
O51 H51B O63 0.85 1.66 2.363(16) 137.7 . yes

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 O34 C10 O40 3.8(11) . . . . ?
Gd1 O34 C10 C20 -178.1(5) . . . . ?
Gd1 O44 C6 O28 0.9(11) . . . . ?
Gd1 O44 C6 C7 -175.5(6) . . . . ?
Gd3 O4 C1 O38 -1.6(11) . . . . ?
Gd3 O4 C1 C16 176.8(6) . . . . ?
Gd3 O68 C12 O26 0.3(12) . . . . ?
Gd3 O68 C12 C18 -179.4(5) . . . . ?
Gd2 O14 C4 O24 2.5(12) . . . . ?
Gd2 O14 C4 C24 -175.4(6) . . . . ?
Gd2 O42 C8 O48 3.2(12) . . . . ?
Gd2 O42 C8 C14 -178.0(6) . . . . ?
Cu1 O24 C4 O14 -2.1(10) . . . . ?
Cu1 O24 C4 C24 175.7(6) . . . . ?
Cu4 O28 C6 O44 -0.6(9) . . . . ?
Cu4 O28 C6 C7 175.8(6) . . . . ?
Cu6 O38 C1 O4 2.1(9) . . . . ?
Cu6 O38 C1 C16 -176.3(6) . . . . ?
Cu8 O26 C12 O68 3.4(10) . . . . ?
Cu8 O26 C12 C18 -176.8(5) . . . . ?
Cu10 O40 C10 O34 -4.3(9) . . . . ?
Cu10 O40 C10 C20 177.6(5) . . . . ?
Cu12 O48 C8 O42 -5.1(10) . . . . ?
Cu12 O48 C8 C14 176.0(6) . . . . ?
Cu3 O4 C1 O38 -177.3(5) . . . . ?
Cu3 O4 C1 C16 1.2(8) . . . . ?
Cu3 O64 C26 O58 -1.7(15) . . . . ?
Cu3 O64 C26 C17 179.3(9) . . . . ?
Cu3 N4 C16 C1 -12.3(9) . . . . ?
Cu3 N4 C16 C2 -157.9(12) . . . . ?
Cu3 N4 C16 C11 136.5(16) . . . . ?
Cu7 O44 C6 O28 176.4(5) . . . . ?
Cu7 O44 C6 C7 -0.1(8) . . . . ?
Cu7 O49 C22 O3 -1.4(15) . . . . ?
Cu7 O49 C22 C28 -179.4(9) . . . . ?
Cu7 N1 C7 C6 15.3(9) . . . . ?
Cu7 N1 C7 C19 162.7(11) . . . . ?
Cu7 N1 C7 C34 -129.4(15) . . . . ?
Cu2 O58 C26 O64 1.1(15) . . . . ?
Cu2 O58 C26 C17 -180.0(9) . . . . ?
Cu2 O68 C12 O26 174.0(5) . . . . ?
Cu2 O68 C12 C18 -5.7(8) . . . . ?
Cu2 N5 C18 C12 19.1(9) . . . . ?
Cu2 N5 C18 C9 157.4(11) . . . . ?
Cu2 N5 C18 C3 -113.9(11) . . . . ?
Cu9 O34 C10 O40 -174.8(5) . . . . ?
Cu9 O34 C10 C20 3.2(8) . . . . ?
Cu9 O3 C22 O49 1.5(15) . . . . ?
Cu9 O3 C22 C28 179.5(9) . . . . ?
Cu9 N3 C20 C10 -4.2(10) . . . . ?
Cu9 N3 C20 C40 125.8(12) . . . . ?
Cu9 N3 C20 C52 -142.5(19) . . . . ?
Cu5 O14 C4 O24 176.9(5) . . . . ?
Cu5 O14 C4 C24 -0.9(9) . . . . ?
Cu5 N43 C24 C4 15.6(9) . . . . ?
Cu5 N43 C24 C21 -125.7(14) . . . . ?
Cu5 N43 C24 C23 159.7(13) . . . . ?
Cu5 O47 C15 O21 3(2) . . . . ?
Cu5 O47 C15 C5 -176.8(11) . . . . ?
Cu11 O42 C8 O48 -172.2(5) . . . . ?
Cu11 O42 C8 C14 6.6(9) . . . . ?
Cu11 O21 C15 O47 -3.9(19) . . . . ?
Cu11 O21 C15 C5 175.6(11) . . . . ?
Cu11 N2 C14 C8 -11.5(10) . . . . ?
Cu11 N2 C14 C13 123.3(12) . . . . ?
Cu11 N2 C14 C27 -148.8(15) . . . . ?
O4 C1 C16 N4 7.7(11) . . . . ?
O4 C1 C16 C2 154.6(12) . . . . ?
O4 C1 C16 C11 -142.0(16) . . . . ?
O14 C4 C24 N43 -10.0(11) . . . . ?
O14 C4 C24 C21 132.4(14) . . . . ?
O14 C4 C24 C23 -154.0(12) . . . . ?
O24 C4 C24 N43 172.1(7) . . . . ?
O24 C4 C24 C21 -45.6(17) . . . . ?
O24 C4 C24 C23 28.0(16) . . . . ?
O26 C12 C18 N5 171.0(7) . . . . ?
O26 C12 C18 C9 33.7(15) . . . . ?
O26 C12 C18 C3 -51.7(13) . . . . ?
O28 C6 C7 N1 173.1(7) . . . . ?
O28 C6 C7 C19 25.8(15) . . . . ?
O28 C6 C7 C34 -39.4(18) . . . . ?
O34 C10 C20 N3 0.7(11) . . . . ?
O34 C10 C20 C40 -127.4(13) . . . . ?
O34 C10 C20 C52 139(2) . . . . ?
O38 C1 C16 N4 -173.8(7) . . . . ?
O38 C1 C16 C2 -26.9(15) . . . . ?
O38 C1 C16 C11 36.5(18) . . . . ?
O40 C10 C20 N3 178.9(7) . . . . ?
O40 C10 C20 C40 50.7(15) . . . . ?
O40 C10 C20 C52 -43(2) . . . . ?
O42 C8 C14 N2 3.3(11) . . . . ?
O42 C8 C14 C13 -133.4(12) . . . . ?
O42 C8 C14 C27 139.5(14) . . . . ?
O44 C6 C7 N1 -10.3(11) . . . . ?
O44 C6 C7 C19 -157.6(12) . . . . ?
O44 C6 C7 C34 137.3(15) . . . . ?
O48 C8 C14 N2 -177.8(7) . . . . ?
O48 C8 C14 C13 45.5(14) . . . . ?
O48 C8 C14 C27 -41.7(16) . . . . ?
O68 C12 C18 N5 -9.2(10) . . . . ?
O68 C12 C18 C9 -146.5(13) . . . . ?
O68 C12 C18 C3 128.0(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.032 0.000 1569 615 ' '
2 0.000 0.000 0.500 11 8 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.066
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_Gd6Cu24-IM
_database_code_depnum_ccdc_archive 'CCDC 2244618'
loop_
_audit_author_name
_audit_author_address
kong
;Xiamen University
China
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H156 Cu24 Gd6 N36 O87, 16(Cl1 O4)'
_chemical_formula_sum            'C73 H156 Cl16 Cu24 Gd6 N36 O151'
_chemical_formula_weight         6989.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C73H150Cl16Cu24Gd6N36O145
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.0889(6)
_cell_length_b                   20.0889(6)
_cell_length_c                   57.4977(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20095.2(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10027
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.0960
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   0.220
_shelx_estimated_absorpt_T_min   0.116
_exptl_absorpt_coefficient_mu    13.733
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10218
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 4 -33 0.0743
6 -4 33 0.0833
0 11 4 0.1161
0 -11 -4 0.1161
11 -11 -12 0.1163
-12 9 8 0.0765
12 -1 5 0.1326
-2 11 17 0.0906
-9 -3 -9 0.1168
4 -12 -17 0.1069
-5 -2 -31 0.0930
3 -4 -35 0.0881
5 1 -32 0.1064
-6 -6 17 0.0998
-4 3 36 0.0864

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.158
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5475 4.4870 -33.3135 -0.9452 0.0241 0.3256
5.5475 -4.4870 33.3135 0.9452 -0.0241 -0.3256
0.3057 11.0615 4.4228 -0.3583 0.0096 -0.9336
-0.3057 -11.0615 -4.4228 0.3583 -0.0096 0.9336
10.5699 -10.7491 -12.2889 0.2575 -0.8665 0.4276
-12.3736 8.7746 7.9983 -0.2823 0.9507 -0.1284
11.6764 -1.0262 4.6176 0.2297 -0.7759 -0.5876
-1.6251 10.7501 17.1463 -0.0855 0.2853 -0.9546
-9.4324 -2.5402 -9.3805 -0.1686 0.5704 0.8039
4.3752 -11.5158 -16.9375 0.1423 -0.4768 0.8674
-4.9858 -2.0002 -31.0194 -0.6241 0.0191 0.7776
3.0101 -3.9968 -35.0124 -0.5678 -0.5880 0.5593
4.9986 1.0043 -32.0103 -0.6942 -0.7039 0.0282
-5.9861 -6.0042 17.0035 0.5692 0.6183 0.5888
-4.0075 2.9962 36.0121 0.6231 0.6711 -0.4400

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            43102
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.505
_diffrn_reflns_theta_max         67.505
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  44.00   1.00    8.00    --  -36.19  37.00-180.00  107
  2  ω   -128.00 -82.00   1.00    8.00    --  -36.19 -77.00-120.00   46
  3  ω   -123.00 -95.00   1.00    8.00    --  -36.19 -77.00 150.00   28
  4  ω    -74.00  42.00   1.00    8.00    --  -36.19  77.00-120.00  116
  5  ω      8.00  57.00   1.00    8.00    --   36.19 -99.00 -30.00   49
  6  ω     -1.00  37.00   1.00    8.00    --   36.19  77.00  60.00   38
  7  ω     -2.00  42.00   1.00    8.00    --   36.19  77.00 120.00   44
  8  ω    103.00 136.00   1.00   13.57    --   99.62  77.00-120.00   33
  9  ω     64.00 172.00   1.00   13.57    --   99.62  45.00  30.00  108
 10  ω     63.00 134.00   1.00   13.57    --   99.62 178.00 -60.00   71
 11  ω    117.00 165.00   1.00   13.57    --   99.62  45.00 -30.00   48
 12  ω     32.00 108.00   1.00   13.57    --   99.62-111.00 -90.00   76
 13  ω     65.00 104.00   1.00   13.57    --   99.62  45.00 -30.00   39
 14  ω     30.00  57.00   1.00   13.57    --   99.62-111.00   0.00   27
 15  ω     64.00 135.00   1.00   13.57    --   99.62 178.00-120.00   71
 16  ω     24.00  55.00   1.00   13.57    --   99.62-111.00  90.00   31
 17  ω     82.00 108.00   1.00   13.57    --   99.62-111.00   0.00   26
 18  ω     64.00 144.00   1.00   13.57    --   99.62 178.00-180.00   80
 19  ω    105.00 159.00   1.00   13.57    --   99.62 111.00 -60.00   54
 20  ω     33.00  67.00   1.00   13.57    --   99.62-111.00 150.00   34
 21  ω     83.00 108.00   1.00   13.57    --   99.62-111.00 150.00   25
 22  ω     98.00 178.00   1.00   13.57    --   99.62  30.00 120.00   80
 23  ω     16.00 139.00   1.00   13.57    --   99.62 -77.00 -90.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075225000
_diffrn_orient_matrix_UB_12      -0.0412194000
_diffrn_orient_matrix_UB_13      0.0215683000
_diffrn_orient_matrix_UB_21      -0.0708817000
_diffrn_orient_matrix_UB_22      -0.0015196000
_diffrn_orient_matrix_UB_23      0.0108747000
_diffrn_orient_matrix_UB_31      -0.0526356000
_diffrn_orient_matrix_UB_32      -0.0783222000
_diffrn_orient_matrix_UB_33      -0.0115581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5823
_reflns_number_total             7987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.085
_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)+(0.1806P)²+202.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, All N(H) groups, All N(H,H) groups, All N(H,H,
  H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H10 of O10, H24 of O24, H4 of O4, H16 of O16, H12 of O12
2. Restrained distances
 C4A-C10B = C4B-C10A
 1.52 with sigma of 0.01
 N1-C10A = N1-C10B
 1.47 with sigma of 0.01
 Cl3-O2
 1.46 with sigma of 0.01
 Cl3-O2 \\sim Cl3-O7
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
 Fixed Sof: H1BC(0.5) H1BD(0.5) H1AA(0.5) H1AB(0.5) C10B(0.5) H10B(0.5)
 O15(0.5) C10A(0.5) H10A(0.5)
5.a Ternary CH refined with riding coordinates:
 O4(H4), O10(H10), O12(H12), O16(H16), O24(H24), C6(H6), C10B(H10B), C10A(H10A)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1BC,H1BD), N1(H1AA,H1AB), N7(H7A,H7B)
5.c Me refined with riding coordinates:
 C4B(H4BA,H4BB,H4BC), C4A(H4AA,H4AB,H4AC)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), N5(H5A), C2(H2), N23(H23), C7(H7), C3(H3), C19(H19), O11(H11)
5.e Fitted pentagon refined as free rotating group:
 N11(C5,C15,N5,C2), N23(C7,N17,C3,C19)
5.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_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 0.98586(5) 0.79235(4) 0.45093(2) 0.0702(3) Uani 1 1 d . . . . .
Cu1 Cu 0.99208(10) 0.89805(10) 0.54695(2) 0.0643(5) Uani 1 1 d . U . . .
Cu4 Cu 1.08165(11) 0.89025(11) 0.50040(2) 0.0697(5) Uani 1 1 d . U . . .
Cu2 Cu 0.75952(13) 0.69385(11) 0.60069(3) 0.0821(6) Uani 1 1 d . U . . .
Cu3 Cu 0.66384(15) 0.60364(13) 0.55470(3) 0.1052(8) Uani 1 1 d . U . . .
Cl1 Cl 1.000000 1.000000 0.61841(8) 0.0815(14) Uani 1 3 d S TU P . .
Cl4 Cl 0.8764(3) 0.5593(3) 0.65370(6) 0.1114(14) Uani 1 1 d . U . . .
Cl2 Cl 0.9627(5) 0.6623(4) 0.54060(9) 0.159(2) Uani 1 1 d . U . . .
O1 O 0.8988(5) 0.7630(5) 0.41902(13) 0.076(2) Uani 1 1 d . . . . .
O4 O 1.0964(5) 0.9027(5) 0.46641(12) 0.0724(19) Uani 1 1 d . U . . .
H4 H 1.144481 0.902957 0.461707 0.109 Uiso 1 1 calc R U . . .
O6 O 0.8491(6) 0.7690(5) 0.58214(12) 0.076(2) Uani 1 1 d . U . . .
O3 O 0.9763(5) 0.8276(5) 0.58014(13) 0.076(2) Uani 1 1 d . U . . .
O10 O 0.9130(5) 0.9203(5) 0.55880(11) 0.0655(18) Uani 1 1 d . U . . .
H10 H 0.917470 0.924463 0.576121 0.098 Uiso 1 1 calc R U . . .
O12 O 1.0725(5) 0.8796(5) 0.53465(12) 0.0708(18) Uani 1 1 d . U . . .
H12 H 1.065003 0.828819 0.539862 0.106 Uiso 1 1 calc R U . . .
O14 O 0.7457(6) 0.6733(5) 0.53337(14) 0.088(2) Uani 1 1 d . U . . .
O16 O 1.1808(5) 0.9814(5) 0.50755(13) 0.076(2) Uani 1 1 d . U . . .
H16 H 1.223350 0.976583 0.500258 0.113 Uiso 1 1 calc R U . . .
O18 O 0.8080(6) 0.6753(5) 0.50117(13) 0.088(3) Uani 1 1 d . U . . .
O20 O 0.8897(6) 0.6657(5) 0.46341(14) 0.086(3) Uani 1 1 d . . . . .
O22 O 0.9281(6) 0.9355(6) 0.60995(14) 0.089(3) Uani 1 1 d . U . . .
O24 O 0.7007(6) 0.6988(5) 0.57403(14) 0.084(2) Uani 1 1 d . U . . .
H24 H 0.657093 0.705895 0.579170 0.126 Uiso 1 1 calc R U . . .
O26 O 0.7550(7) 0.8071(6) 0.62273(14) 0.093(3) Uani 1 1 d . . . . .
O30 O 1.000000 1.000000 0.6428(2) 0.095(4) Uani 1 3 d S TU P . .
O31 O 1.0386(10) 0.7287(9) 0.5504(2) 0.128(4) Uani 1 1 d . U . . .
N1 N 0.8428(7) 0.7046(7) 0.62220(18) 0.089(3) Uani 1 1 d D U . . .
H1BC H 0.844292 0.732573 0.634846 0.107 Uiso 0.5 1 calc R U P A 2
H1BD H 0.831659 0.657207 0.627231 0.107 Uiso 0.5 1 calc R U P A 2
H1AA H 0.828021 0.705060 0.637130 0.107 Uiso 0.5 1 calc R U P B 1
H1AB H 0.848948 0.662971 0.620506 0.107 Uiso 0.5 1 calc R U P B 1
C8 C 0.9148(9) 0.7860(9) 0.5904(2) 0.082(3) Uani 1 1 d . U . . .
O9 O 0.8795(11) 0.6250(8) 0.6632(2) 0.136(4) Uani 1 1 d . U . . .
O19 O 0.8902(11) 0.6637(9) 0.5490(2) 0.144(5) Uani 1 1 d . U . . .
O5 O 0.8283(10) 0.4904(9) 0.6673(2) 0.140(5) Uani 1 1 d . U . . .
O21 O 0.8526(10) 0.5502(9) 0.6305(2) 0.138(4) Uani 1 1 d . U . . .
N11 N 0.5785(8) 0.5339(7) 0.5728(2) 0.135(4) Uani 1 1 d G U . . .
C5 C 0.5129(9) 0.5369(9) 0.5805(3) 0.172(7) Uani 1 1 d G U . . .
H5 H 0.500749 0.575636 0.576767 0.207 Uiso 1 1 calc R U . . .
C15 C 0.4687(7) 0.4718(10) 0.5948(3) 0.176(7) Uani 1 1 d G U . . .
H15 H 0.421719 0.459287 0.602342 0.212 Uiso 1 1 calc R U . . .
N5 N 0.5069(9) 0.4285(7) 0.5960(2) 0.162(6) Uani 1 1 d G U . . .
H5A H 0.491327 0.385504 0.603735 0.194 Uiso 1 1 calc R U . . .
C2 C 0.5748(8) 0.4670(8) 0.5823(3) 0.155(6) Uani 1 1 d G U . . .
H2 H 0.611368 0.450714 0.580021 0.186 Uiso 1 1 calc R U . . .
N23 N 0.6100(8) 0.5260(7) 0.6460(2) 0.168(7) Uani 1 1 d G U . . .
H23 H 0.595265 0.485521 0.655004 0.202 Uiso 1 1 calc R U . . .
C7 C 0.6754(8) 0.5589(7) 0.6312(2) 0.145(6) Uani 1 1 d G U . . .
H7 H 0.710953 0.541119 0.629334 0.174 Uiso 1 1 calc R U . . .
N17 N 0.6785(7) 0.6230(6) 0.61981(17) 0.116(4) Uani 1 1 d G U . . .
C3 C 0.6149(8) 0.6297(8) 0.6275(2) 0.141(6) Uani 1 1 d G U . . .
H3 H 0.602814 0.667647 0.622691 0.169 Uiso 1 1 calc R U . . .
C19 C 0.5726(7) 0.5697(9) 0.6437(2) 0.154(7) Uani 1 1 d G U . . .
H19 H 0.527257 0.560504 0.651614 0.184 Uiso 1 1 calc R U . . .
O25 O 0.9638(11) 0.6617(9) 0.5140(2) 0.150(5) Uani 1 1 d . U . . .
C1 C 0.7584(10) 0.6412(8) 0.5160(2) 0.094(3) Uani 1 1 d . U . . .
O13 O 0.9526(11) 0.5709(11) 0.6546(3) 0.159(5) Uani 1 1 d . U . . .
C4B C 0.9858(15) 0.767(3) 0.6248(5) 0.095(7) Uani 0.69(7) 1 d D U P C 1
H4BA H 1.033129 0.815331 0.621608 0.143 Uiso 0.69(7) 1 calc R U P C 1
H4BB H 0.983147 0.754930 0.641430 0.143 Uiso 0.69(7) 1 calc R U P C 1
H4BC H 0.985623 0.725447 0.615761 0.143 Uiso 0.69(7) 1 calc R U P C 1
C6 C 0.7110(13) 0.5558(10) 0.5138(3) 0.122(4) Uani 1 1 d . U . . .
H6 H 0.745801 0.536166 0.518668 0.146 Uiso 1 1 calc R U . . .
O8 O 0.5600(10) 0.6165(12) 0.5291(4) 0.205(10) Uani 1 1 d . . . . .
O27 O 0.9528(15) 0.5853(12) 0.5475(3) 0.196(7) Uani 1 1 d . U . . .
C10B C 0.9187(10) 0.7423(18) 0.6110(4) 0.084(4) Uani 0.5 1 d D U P C 2
H10B H 0.930868 0.702245 0.605596 0.101 Uiso 0.5 1 calc R U P C 2
N7 N 0.6485(10) 0.5249(8) 0.5312(2) 0.120(4) Uani 1 1 d . U . . .
H7A H 0.646832 0.483801 0.538458 0.144 Uiso 1 1 calc R U . . .
H7B H 0.602727 0.508337 0.523879 0.144 Uiso 1 1 calc R U . . .
C9 C 0.6841(16) 0.5238(15) 0.4915(4) 0.181(10) Uani 1 1 d . U . . .
H9A H 0.627771 0.496698 0.491382 0.271 Uiso 1 1 calc R U . . .
H9B H 0.701843 0.487568 0.487891 0.271 Uiso 1 1 calc R U . . .
H9C H 0.703991 0.564917 0.479887 0.271 Uiso 1 1 calc R U . . .
Cl3 Cl 0.666667 0.333333 0.5378(3) 0.212(6) Uani 1 3 d DS TU P . .
C12 C 1.000000 1.000000 0.500000 0.062(5) Uani 1 6 d S TU P . .
O15 O 1.0586(12) 0.9921(12) 0.4950(3) 0.089(5) Uani 0.5 1 d . U P . .
O11 O 0.7659(8) 0.5912(6) 0.57697(16) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.792300 0.563013 0.576612 0.127 Uiso 1 1 calc R U . . .
O2 O 0.6520(19) 0.3864(15) 0.5510(4) 0.238(9) Uani 1 1 d D U . . .
O7 O 0.666667 0.333333 0.5128(4) 0.245(11) Uani 1 3 d DS TU P . .
C10A C 0.9168(10) 0.7744(12) 0.6181(5) 0.085(4) Uani 0.5 1 d D U P C 1
H10A H 0.918439 0.818821 0.626461 0.102 Uiso 0.5 1 calc R U P C 1
C4A C 0.982(3) 0.798(4) 0.6272(9) 0.092(9) Uani 0.31(7) 1 d D U P C 2
H4AA H 1.031326 0.821553 0.619050 0.138 Uiso 0.31(7) 1 calc R U P C 2
H4AB H 0.970806 0.837955 0.632225 0.138 Uiso 0.31(7) 1 calc R U P C 2
H4AC H 0.984377 0.769939 0.640873 0.138 Uiso 0.31(7) 1 calc R U P C 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
Gd1 Cu1 3.4811(19) 12_656 ?
Gd1 Cu4 3.4463(16) . ?
Gd1 Cu4 3.5006(16) 11_566 ?
Gd1 O1 2.396(8) . ?
Gd1 O4 2.390(9) . ?
Gd1 O6 2.518(8) 12_656 ?
Gd1 O10 2.423(8) 12_656 ?
Gd1 O12 2.442(9) 11_566 ?
Gd1 O14 2.518(9) 12_656 ?
Gd1 O16 2.398(7) 11_566 ?
Gd1 O20 2.408(9) . ?
Gd1 O24 2.479(8) 12_656 ?
Cu1 O4 1.976(9) 11_566 ?
Cu1 O3 2.301(8) . ?
Cu1 O10 1.974(8) . ?
Cu1 O10 1.958(8) 2_765 ?
Cu1 O12 1.961(8) . ?
Cu4 O4 1.974(7) . ?
Cu4 O12 1.980(7) . ?
Cu4 O16 1.970(9) 11_566 ?
Cu4 O16 1.960(9) . ?
Cu4 O18 2.342(9) 12_656 ?
Cu4 O15 2.37(2) 11_566 ?
Cu4 O15 2.33(2) . ?
Cu2 O6 1.984(9) . ?
Cu2 O24 1.968(10) . ?
Cu2 O26 2.646(10) . ?
Cu2 N1 2.004(12) . ?
Cu2 N17 1.889(8) . ?
Cu2 O11 2.529(11) . ?
Cu3 O14 1.966(9) . ?
Cu3 O24 2.005(9) . ?
Cu3 N11 1.893(9) . ?
Cu3 O8 2.67(2) . ?
Cu3 N7 1.984(14) . ?
Cu3 O11 2.533(14) . ?
Cl1 O22 1.460(10) 3_675 ?
Cl1 O22 1.460(10) . ?
Cl1 O22 1.460(10) 2_765 ?
Cl1 O30 1.401(14) . ?
Cl4 O9 1.401(12) . ?
Cl4 O5 1.457(15) . ?
Cl4 O21 1.395(13) . ?
Cl4 O13 1.432(18) . ?
Cl2 O31 1.546(17) . ?
Cl2 O19 1.546(18) . ?
Cl2 O25 1.530(14) . ?
Cl2 O27 1.510(18) . ?
O4 H4 1.0000 . ?
O6 C8 1.278(17) . ?
O3 C8 1.240(16) . ?
O10 H10 1.0000 . ?
O12 H12 1.0000 . ?
O14 C1 1.282(17) . ?
O16 H16 1.0000 . ?
O18 C1 1.228(17) . ?
O24 H24 1.0000 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 C10B 1.468(10) . ?
N1 C10A 1.465(10) . ?
C8 C10B 1.50(3) . ?
C8 C10A 1.61(3) . ?
N11 C5 1.4200 . ?
N11 C2 1.4200 . ?
C5 H5 0.9500 . ?
C5 C15 1.4200 . ?
C15 H15 0.9500 . ?
C15 N5 1.4200 . ?
N5 H5A 0.8800 . ?
N5 C2 1.4200 . ?
C2 H2 0.9500 . ?
N23 H23 0.8800 . ?
N23 C7 1.4200 . ?
N23 C19 1.4200 . ?
C7 H7 0.9500 . ?
C7 N17 1.4200 . ?
N17 C3 1.4200 . ?
C3 H3 0.9500 . ?
C3 C19 1.4200 . ?
C19 H19 0.9500 . ?
C1 C6 1.49(2) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B C10A 1.519(10) . ?
C6 H6 1.0000 . ?
C6 N7 1.48(2) . ?
C6 C9 1.41(3) . ?
C10B H10B 1.0000 . ?
C10B C4A 1.521(11) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl3 O2 1.452(10) . ?
Cl3 O2 1.452(10) 2_655 ?
Cl3 O2 1.452(10) 3_665 ?
Cl3 O7 1.441(14) . ?
C12 O15 1.29(2) 3_675 ?
C12 O15 1.29(2) . ?
C12 O15 1.29(2) 10_776 ?
C12 O15 1.29(2) 11_566 ?
C12 O15 1.29(2) 2_765 ?
C12 O15 1.29(2) 12_656 ?
O15 O15 1.39(3) 11_566 ?
O15 O15 1.39(2) 12_656 ?
O11 H11 0.9500 . ?
C10A H10A 1.0000 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 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
Cu1 Gd1 Cu4 85.41(4) 12_656 11_566 ?
Cu4 Gd1 Cu1 57.63(4) . 12_656 ?
Cu4 Gd1 Cu4 57.51(4) . 11_566 ?
O1 Gd1 Cu1 105.6(2) . 12_656 ?
O1 Gd1 Cu4 154.6(2) . . ?
O1 Gd1 Cu4 105.6(2) . 11_566 ?
O1 Gd1 O6 79.9(3) . 12_656 ?
O1 Gd1 O10 74.9(3) . 12_656 ?
O1 Gd1 O12 73.5(3) . 11_566 ?
O1 Gd1 O14 137.5(3) . 12_656 ?
O1 Gd1 O16 137.0(3) . 11_566 ?
O1 Gd1 O20 82.4(3) . . ?
O1 Gd1 O24 74.0(3) . 12_656 ?
O4 Gd1 Cu1 33.2(2) . 12_656 ?
O4 Gd1 Cu4 85.11(19) . 11_566 ?
O4 Gd1 Cu4 33.78(18) . . ?
O4 Gd1 O1 137.6(3) . . ?
O4 Gd1 O6 73.8(3) . 12_656 ?
O4 Gd1 O10 66.2(3) . 12_656 ?
O4 Gd1 O12 103.0(3) . 11_566 ?
O4 Gd1 O14 73.6(3) . 12_656 ?
O4 Gd1 O16 67.3(3) . 11_566 ?
O4 Gd1 O20 138.7(3) . . ?
O4 Gd1 O24 119.9(3) . 12_656 ?
O6 Gd1 Cu1 67.0(2) 12_656 12_656 ?
O6 Gd1 Cu4 106.6(2) 12_656 . ?
O6 Gd1 Cu4 152.2(2) 12_656 11_566 ?
O6 Gd1 O14 86.4(3) 12_656 12_656 ?
O10 Gd1 Cu1 33.34(18) 12_656 12_656 ?
O10 Gd1 Cu4 83.30(16) 12_656 . ?
O10 Gd1 Cu4 81.42(17) 12_656 11_566 ?
O10 Gd1 O6 73.7(3) 12_656 12_656 ?
O10 Gd1 O12 64.7(3) 12_656 11_566 ?
O10 Gd1 O14 138.6(3) 12_656 12_656 ?
O10 Gd1 O24 130.2(3) 12_656 12_656 ?
O12 Gd1 Cu1 85.9(2) 11_566 12_656 ?
O12 Gd1 Cu4 33.25(17) 11_566 11_566 ?
O12 Gd1 Cu4 85.59(19) 11_566 . ?
O12 Gd1 O6 134.9(3) 11_566 12_656 ?
O12 Gd1 O14 137.0(3) 11_566 12_656 ?
O12 Gd1 O24 137.1(3) 11_566 12_656 ?
O14 Gd1 Cu1 105.5(3) 12_656 12_656 ?
O14 Gd1 Cu4 67.9(2) 12_656 . ?
O14 Gd1 Cu4 105.14(19) 12_656 11_566 ?
O16 Gd1 Cu1 84.8(2) 11_566 12_656 ?
O16 Gd1 Cu4 32.5(2) 11_566 11_566 ?
O16 Gd1 Cu4 33.7(2) 11_566 . ?
O16 Gd1 O6 140.0(3) 11_566 12_656 ?
O16 Gd1 O10 98.4(3) 11_566 12_656 ?
O16 Gd1 O12 65.7(3) 11_566 11_566 ?
O16 Gd1 O14 74.1(3) 11_566 12_656 ?
O16 Gd1 O20 74.8(3) 11_566 . ?
O16 Gd1 O24 130.6(3) 11_566 12_656 ?
O20 Gd1 Cu1 156.3(2) . 12_656 ?
O20 Gd1 Cu4 106.3(2) . . ?
O20 Gd1 Cu4 70.9(2) . 11_566 ?
O20 Gd1 O6 136.7(3) . 12_656 ?
O20 Gd1 O10 137.7(3) . 12_656 ?
O20 Gd1 O12 74.9(3) . 11_566 ?
O20 Gd1 O14 80.7(4) . 12_656 ?
O20 Gd1 O24 73.8(3) . 12_656 ?
O24 Gd1 Cu1 129.7(2) 12_656 12_656 ?
O24 Gd1 Cu4 131.2(2) 12_656 . ?
O24 Gd1 Cu4 144.4(2) 12_656 11_566 ?
O24 Gd1 O6 63.4(3) 12_656 12_656 ?
O24 Gd1 O14 63.9(3) 12_656 12_656 ?
Gd1 Cu1 Gd1 175.74(5) 11_566 12_656 ?
O4 Cu1 Gd1 139.7(3) 11_566 12_656 ?
O4 Cu1 Gd1 41.5(2) 11_566 11_566 ?
O4 Cu1 O3 88.1(3) 11_566 . ?
O3 Cu1 Gd1 92.8(2) . 12_656 ?
O3 Cu1 Gd1 83.0(2) . 11_566 ?
O10 Cu1 Gd1 136.8(2) . 12_656 ?
O10 Cu1 Gd1 42.4(2) . 11_566 ?
O10 Cu1 Gd1 41.4(2) 2_765 12_656 ?
O10 Cu1 Gd1 137.7(2) 2_765 11_566 ?
O10 Cu1 O4 83.5(4) . 11_566 ?
O10 Cu1 O4 176.6(3) 2_765 11_566 ?
O10 Cu1 O3 95.1(3) 2_765 . ?
O10 Cu1 O3 88.5(3) . . ?
O10 Cu1 O10 95.4(5) 2_765 . ?
O10 Cu1 O12 83.3(4) 2_765 . ?
O12 Cu1 Gd1 138.9(3) . 11_566 ?
O12 Cu1 Gd1 42.0(3) . 12_656 ?
O12 Cu1 O4 97.7(4) . 11_566 ?
O12 Cu1 O3 93.2(3) . . ?
O12 Cu1 O10 177.9(4) . . ?
Gd1 Cu4 Gd1 174.27(6) . 12_656 ?
O4 Cu4 Gd1 42.3(3) . . ?
O4 Cu4 Gd1 135.0(3) . 12_656 ?
O4 Cu4 O12 177.1(4) . . ?
O4 Cu4 O18 87.7(3) . 12_656 ?
O4 Cu4 O15 80.8(5) . . ?
O4 Cu4 O15 99.0(5) . 11_566 ?
O12 Cu4 Gd1 42.5(3) . 12_656 ?
O12 Cu4 Gd1 139.9(3) . . ?
O12 Cu4 O18 90.7(3) . 12_656 ?
O12 Cu4 O15 100.3(5) . . ?
O12 Cu4 O15 83.3(5) . 11_566 ?
O16 Cu4 Gd1 41.1(2) . 12_656 ?
O16 Cu4 Gd1 42.5(2) 11_566 . ?
O16 Cu4 Gd1 140.3(2) 11_566 12_656 ?
O16 Cu4 Gd1 136.3(2) . . ?
O16 Cu4 O4 94.1(4) . . ?
O16 Cu4 O4 84.6(3) 11_566 . ?
O16 Cu4 O12 83.6(3) . . ?
O16 Cu4 O12 97.8(4) 11_566 . ?
O16 Cu4 O16 178.1(4) . 11_566 ?
O16 Cu4 O18 93.9(4) . 12_656 ?
O16 Cu4 O18 87.4(4) 11_566 12_656 ?
O16 Cu4 O15 75.2(6) 11_566 11_566 ?
O16 Cu4 O15 102.1(6) 11_566 . ?
O16 Cu4 O15 76.3(6) . . ?
O16 Cu4 O15 103.7(6) . 11_566 ?
O18 Cu4 Gd1 83.2(2) 12_656 . ?
O18 Cu4 Gd1 91.7(2) 12_656 12_656 ?
O18 Cu4 O15 160.6(6) 12_656 11_566 ?
O15 Cu4 Gd1 89.5(5) 11_566 . ?
O15 Cu4 Gd1 95.3(5) . . ?
O15 Cu4 Gd1 88.8(5) . 12_656 ?
O15 Cu4 Gd1 96.1(5) 11_566 12_656 ?
O15 Cu4 O18 164.3(6) . 12_656 ?
O15 Cu4 O15 34.3(8) . 11_566 ?
O6 Cu2 O26 90.6(4) . . ?
O6 Cu2 N1 81.9(4) . . ?
O6 Cu2 O11 86.3(4) . . ?
O24 Cu2 O6 83.2(4) . . ?
O24 Cu2 O26 92.9(4) . . ?
O24 Cu2 N1 164.9(4) . . ?
O24 Cu2 O11 84.1(4) . . ?
N1 Cu2 O26 89.8(4) . . ?
N1 Cu2 O11 92.4(5) . . ?
N17 Cu2 O6 176.5(5) . . ?
N17 Cu2 O24 100.3(5) . . ?
N17 Cu2 O26 89.0(5) . . ?
N17 Cu2 N1 94.6(5) . . ?
N17 Cu2 O11 94.3(5) . . ?
O11 Cu2 O26 175.9(3) . . ?
O14 Cu3 O24 83.6(4) . . ?
O14 Cu3 O8 90.2(5) . . ?
O14 Cu3 N7 83.4(5) . . ?
O14 Cu3 O11 87.5(4) . . ?
O24 Cu3 O8 98.4(6) . . ?
O24 Cu3 O11 83.3(4) . . ?
N11 Cu3 O14 174.5(5) . . ?
N11 Cu3 O24 99.6(5) . . ?
N11 Cu3 O8 85.0(7) . . ?
N11 Cu3 N7 93.6(6) . . ?
N11 Cu3 O11 97.3(6) . . ?
N7 Cu3 O24 166.8(5) . . ?
N7 Cu3 O8 83.4(8) . . ?
N7 Cu3 O11 94.4(6) . . ?
O11 Cu3 O8 176.9(6) . . ?
O22 Cl1 O22 109.5(4) 3_675 2_765 ?
O22 Cl1 O22 109.5(4) . 2_765 ?
O22 Cl1 O22 109.5(4) . 3_675 ?
O30 Cl1 O22 109.5(4) . 3_675 ?
O30 Cl1 O22 109.5(4) . . ?
O30 Cl1 O22 109.5(4) . 2_765 ?
O9 Cl4 O5 112.6(9) . . ?
O9 Cl4 O13 107.1(11) . . ?
O21 Cl4 O9 110.3(8) . . ?
O21 Cl4 O5 111.4(10) . . ?
O21 Cl4 O13 108.8(10) . . ?
O13 Cl4 O5 106.4(11) . . ?
O31 Cl2 O19 113.7(10) . . ?
O25 Cl2 O31 111.1(10) . . ?
O25 Cl2 O19 109.3(10) . . ?
O27 Cl2 O31 110.8(12) . . ?
O27 Cl2 O19 107.1(12) . . ?
O27 Cl2 O25 104.4(10) . . ?
Gd1 O4 H4 110.6 . . ?
Cu1 O4 Gd1 105.3(3) 12_656 . ?
Cu1 O4 H4 110.6 12_656 . ?
Cu4 O4 Gd1 103.9(4) . . ?
Cu4 O4 Cu1 115.4(4) . 12_656 ?
Cu4 O4 H4 110.6 . . ?
Cu2 O6 Gd1 105.1(4) . 11_566 ?
C8 O6 Gd1 139.6(8) . 11_566 ?
C8 O6 Cu2 115.3(7) . . ?
C8 O3 Cu1 126.3(8) . . ?
Gd1 O10 H10 108.3 11_566 . ?
Cu1 O10 Gd1 106.3(3) 3_675 11_566 ?
Cu1 O10 Gd1 104.2(3) . 11_566 ?
Cu1 O10 Cu1 120.8(4) 3_675 . ?
Cu1 O10 H10 108.3 3_675 . ?
Cu1 O10 H10 108.3 . . ?
Gd1 O12 H12 111.5 12_656 . ?
Cu1 O12 Gd1 105.5(3) . 12_656 ?
Cu1 O12 Cu4 112.3(4) . . ?
Cu1 O12 H12 111.5 . . ?
Cu4 O12 Gd1 104.2(4) . 12_656 ?
Cu4 O12 H12 111.5 . . ?
Cu3 O14 Gd1 105.5(4) . 11_566 ?
C1 O14 Gd1 138.8(9) . 11_566 ?
C1 O14 Cu3 115.7(9) . . ?
Gd1 O16 H16 109.9 12_656 . ?
Cu4 O16 Gd1 106.5(4) . 12_656 ?
Cu4 O16 Gd1 103.8(3) 12_656 12_656 ?
Cu4 O16 Cu4 116.5(4) . 12_656 ?
Cu4 O16 H16 109.9 12_656 . ?
Cu4 O16 H16 109.9 . . ?
C1 O18 Cu4 125.2(9) . 11_566 ?
Gd1 O24 H24 111.6 11_566 . ?
Cu2 O24 Gd1 107.0(4) . 11_566 ?
Cu2 O24 Cu3 109.2(5) . . ?
Cu2 O24 H24 111.6 . . ?
Cu3 O24 Gd1 105.7(3) . 11_566 ?
Cu3 O24 H24 111.6 . . ?
Cu2 N1 H1BC 109.1 . . ?
Cu2 N1 H1BD 109.1 . . ?
Cu2 N1 H1AA 108.9 . . ?
Cu2 N1 H1AB 108.9 . . ?
H1BC N1 H1BD 107.9 . . ?
H1AA N1 H1AB 107.7 . . ?
C10B N1 Cu2 112.4(11) . . ?
C10B N1 H1BC 109.1 . . ?
C10B N1 H1BD 109.1 . . ?
C10A N1 Cu2 113.3(11) . . ?
C10A N1 H1AA 108.9 . . ?
C10A N1 H1AB 108.9 . . ?
O6 C8 C10B 119.0(13) . . ?
O6 C8 C10A 115.1(12) . . ?
O3 C8 O6 123.6(11) . . ?
O3 C8 C10B 116.3(13) . . ?
O3 C8 C10A 118.5(13) . . ?
C5 N11 Cu3 131.1(10) . . ?
C5 N11 C2 108.0 . . ?
C2 N11 Cu3 120.8(10) . . ?
N11 C5 H5 126.0 . . ?
N11 C5 C15 108.0 . . ?
C15 C5 H5 126.0 . . ?
C5 C15 H15 126.0 . . ?
N5 C15 C5 108.0 . . ?
N5 C15 H15 126.0 . . ?
C15 N5 H5A 126.0 . . ?
C2 N5 C15 108.0 . . ?
C2 N5 H5A 126.0 . . ?
N11 C2 H2 126.0 . . ?
N5 C2 N11 108.0 . . ?
N5 C2 H2 126.0 . . ?
C7 N23 H23 126.0 . . ?
C19 N23 H23 126.0 . . ?
C19 N23 C7 108.0 . . ?
N23 C7 H7 126.0 . . ?
N17 C7 N23 108.0 . . ?
N17 C7 H7 126.0 . . ?
C7 N17 Cu2 125.6(8) . . ?
C7 N17 C3 108.0 . . ?
C3 N17 Cu2 126.0(8) . . ?
N17 C3 H3 126.0 . . ?
N17 C3 C19 108.0 . . ?
C19 C3 H3 126.0 . . ?
N23 C19 C3 108.0 . . ?
N23 C19 H19 126.0 . . ?
C3 C19 H19 126.0 . . ?
O14 C1 C6 118.2(13) . . ?
O18 C1 O14 124.8(13) . . ?
O18 C1 C6 117.0(13) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C10A C4B H4BA 109.5 . . ?
C10A C4B H4BB 109.5 . . ?
C10A C4B H4BC 109.5 . . ?
C1 C6 H6 105.0 . . ?
N7 C6 C1 110.2(14) . . ?
N7 C6 H6 105.0 . . ?
C9 C6 C1 118.7(18) . . ?
C9 C6 H6 105.0 . . ?
C9 C6 N7 111.8(19) . . ?
N1 C10B C8 107.7(16) . . ?
N1 C10B H10B 109.3 . . ?
N1 C10B C4A 112(3) . . ?
C8 C10B H10B 109.3 . . ?
C8 C10B C4A 109(3) . . ?
C4A C10B H10B 109.3 . . ?
Cu3 N7 H7A 109.3 . . ?
Cu3 N7 H7B 109.3 . . ?
C6 N7 Cu3 111.4(10) . . ?
C6 N7 H7A 109.3 . . ?
C6 N7 H7B 109.3 . . ?
H7A N7 H7B 108.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 Cl3 O2 95.4(15) 2_655 . ?
O2 Cl3 O2 95.4(15) 3_665 2_655 ?
O2 Cl3 O2 95.4(15) 3_665 . ?
O7 Cl3 O2 121.4(11) . . ?
O7 Cl3 O2 121.4(12) . 3_665 ?
O7 Cl3 O2 121.4(12) . 2_655 ?
O15 C12 O15 115.2(6) 3_675 . ?
O15 C12 O15 64.8(6) 2_765 10_776 ?
O15 C12 O15 180(4) 12_656 3_675 ?
O15 C12 O15 115.2(6) 2_765 . ?
O15 C12 O15 115.2(6) 12_656 11_566 ?
O15 C12 O15 115.2(6) 11_566 10_776 ?
O15 C12 O15 64.8(6) 3_675 11_566 ?
O15 C12 O15 64.8(6) 12_656 . ?
O15 C12 O15 64.8(6) 12_656 2_765 ?
O15 C12 O15 64.8(6) 11_566 . ?
O15 C12 O15 115.2(6) 3_675 2_765 ?
O15 C12 O15 180.0(17) 10_776 . ?
O15 C12 O15 180.0(17) 11_566 2_765 ?
O15 C12 O15 115.2(6) 12_656 10_776 ?
O15 C12 O15 64.8(6) 3_675 10_776 ?
Cu4 O15 Cu4 90.5(7) . 12_656 ?
C12 O15 Cu4 129.0(13) . 12_656 ?
C12 O15 Cu4 131.9(13) . . ?
C12 O15 O15 57.6(3) . 11_566 ?
C12 O15 O15 57.6(3) . 12_656 ?
O15 O15 Cu4 74.3(13) 11_566 . ?
O15 O15 Cu4 144.3(18) 12_656 . ?
O15 O15 Cu4 147(2) 11_566 12_656 ?
O15 O15 Cu4 71.4(13) 12_656 12_656 ?
O15 O15 O15 104.1(18) 11_566 12_656 ?
Cu2 O11 Cu3 79.6(4) . . ?
Cu2 O11 H11 140.2 . . ?
Cu3 O11 H11 140.2 . . ?
N1 C10A C8 102.3(15) . . ?
N1 C10A C4B 114(2) . . ?
N1 C10A H10A 109.9 . . ?
C8 C10A H10A 109.9 . . ?
C4B C10A C8 110.9(19) . . ?
C4B C10A H10A 109.9 . . ?
C10B C4A H4AA 109.5 . . ?
C10B C4A H4AB 109.5 . . ?
C10B C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
_geom_hbond_publ_flag
O4 H4 O19 1.00 1.89 2.887(17) 172.2 12_656 yes

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 O6 C8 O3 -9(2) 11_566 . . . ?
Gd1 O6 C8 C10B -176.9(16) 11_566 . . . ?
Gd1 O6 C8 C10A 151.0(13) 11_566 . . . ?
Gd1 O14 C1 O18 4(3) 11_566 . . . ?
Gd1 O14 C1 C6 -177.3(13) 11_566 . . . ?
Cu1 O3 C8 O6 9(2) . . . . ?
Cu1 O3 C8 C10B 176.6(16) . . . . ?
Cu1 O3 C8 C10A -151.0(14) . . . . ?
Cu4 O18 C1 O14 -2(2) 11_566 . . . ?
Cu4 O18 C1 C6 179.2(13) 11_566 . . . ?
Cu2 O6 C8 O3 174.7(11) . . . . ?
Cu2 O6 C8 C10B 7(2) . . . . ?
Cu2 O6 C8 C10A -24.9(18) . . . . ?
Cu2 N1 C10B C8 21(3) . . . . ?
Cu2 N1 C10B C4A 140(4) . . . . ?
Cu2 N1 C10A C8 -32(2) . . . . ?
Cu2 N1 C10A C4B -152(2) . . . . ?
Cu2 N17 C3 C19 -173.0(9) . . . . ?
Cu3 O14 C1 O18 -178.7(14) . . . . ?
Cu3 O14 C1 C6 0(2) . . . . ?
Cu3 N11 C5 C15 -176.4(11) . . . . ?
Cu3 N11 C2 N5 176.9(10) . . . . ?
O6 C8 C10B N1 -18(3) . . . . ?
O6 C8 C10B C4A -141(4) . . . . ?
O6 C8 C10A N1 37(2) . . . . ?
O6 C8 C10A C4B 159(2) . . . . ?
O3 C8 C10B N1 173.1(16) . . . . ?
O3 C8 C10B C4A 51(4) . . . . ?
O3 C8 C10A N1 -161.1(15) . . . . ?
O3 C8 C10A C4B -40(3) . . . . ?
O14 C1 C6 N7 8(3) . . . . ?
O14 C1 C6 C9 139(2) . . . . ?
O18 C1 C6 N7 -173.3(17) . . . . ?
O18 C1 C6 C9 -43(3) . . . . ?
O24 Cu2 N17 C7 133.2(8) . . . . ?
O24 Cu2 N17 C3 -55.0(9) . . . . ?
O24 Cu3 N11 C5 56.1(11) . . . . ?
O24 Cu3 N11 C2 -120.0(8) . . . . ?
O26 Cu2 N17 C7 -134.0(8) . . . . ?
O26 Cu2 N17 C3 37.8(9) . . . . ?
N1 Cu2 N17 C7 -44.3(9) . . . . ?
N1 Cu2 N17 C3 127.5(9) . . . . ?
N11 C5 C15 N5 0.0 . . . . ?
C5 N11 C2 N5 0.0 . . . . ?
C5 C15 N5 C2 0.0 . . . . ?
C15 N5 C2 N11 0.0 . . . . ?
C2 N11 C5 C15 0.0 . . . . ?
N23 C7 N17 Cu2 173.0(9) . . . . ?
N23 C7 N17 C3 0.0 . . . . ?
C7 N23 C19 C3 0.0 . . . . ?
C7 N17 C3 C19 0.0 . . . . ?
N17 C3 C19 N23 0.0 . . . . ?
C19 N23 C7 N17 0.0 . . . . ?
C1 C6 N7 Cu3 -12(2) . . . . ?
O8 Cu3 N11 C5 -41.7(12) . . . . ?
O8 Cu3 N11 C2 142.3(10) . . . . ?
N7 Cu3 N11 C5 -124.7(12) . . . . ?
N7 Cu3 N11 C2 59.3(10) . . . . ?
C9 C6 N7 Cu3 -146(2) . . . . ?
O15 C12 O15 Cu4 -1.7(7) 12_656 . . 12_656 ?
O15 C12 O15 Cu4 178.2(8) 2_765 . . . ?
O15 C12 O15 Cu4 -140(3) 11_566 . . 12_656 ?
O15 C12 O15 Cu4 40(3) 2_765 . . 12_656 ?
O15 C12 O15 Cu4 136(3) 12_656 . . . ?
O15 C12 O15 Cu4 178.3(7) 3_675 . . 12_656 ?
O15 C12 O15 Cu4 -1.8(8) 11_566 . . . ?
O15 C12 O15 Cu4 -44(3) 3_675 . . . ?
O15 C12 O15 O15 180.000(8) 3_675 . . 12_656 ?
O15 C12 O15 O15 -42(3) 3_675 . . 11_566 ?
O15 C12 O15 O15 138(3) 12_656 . . 11_566 ?
O15 C12 O15 O15 -138(3) 11_566 . . 12_656 ?
O15 C12 O15 O15 42(3) 2_765 . . 12_656 ?
O15 C12 O15 O15 180.000(11) 2_765 . . 11_566 ?
O11 Cu2 N17 C7 48.4(9) . . . . ?
O11 Cu2 N17 C3 -139.7(9) . . . . ?
O11 Cu3 N11 C5 140.4(11) . . . . ?
O11 Cu3 N11 C2 -35.6(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.000 1482 483 ' '
2 0.000 0.000 0.288 105 41 ' '
3 0.000 0.500 0.500 12 6 ' '
4 0.000 1.000 0.712 106 41 ' '
5 0.333 0.667 0.667 1481 482 ' '
6 0.167 0.333 0.833 12 7 ' '
7 0.167 0.833 0.833 12 6 ' '
8 0.333 0.667 0.378 106 41 ' '
9 0.333 0.667 0.955 105 41 ' '
10 0.333 0.167 0.167 13 7 ' '
11 0.667 0.333 0.333 1482 483 ' '
12 0.500 0.000 0.500 12 6 ' '
13 0.500 0.500 0.500 12 6 ' '
14 0.667 0.333 0.045 105 41 ' '
15 0.667 0.333 0.622 107 41 ' '
16 0.667 0.833 0.833 12 6 ' '
17 0.833 0.667 0.167 12 6 ' '
18 0.833 0.167 0.167 12 7 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.734
