# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_1GdCu4
_database_code_depnum_ccdc_archive 'CCDC 1988774'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
#mjh3385sev_2_0m
_audit_creation_date             2015-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
# start Validation Reply Form
_vrf_PLAT315_mjh3385sev_2_0m     
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C5 Check 
RESPONSE: C5 is a 0.5 occupied Me of an MeOH where the oxygen atom is
common to a partially occupied ClO4- oxygen. It was not possible to locate
or place the hydrogen atoms in calculated positions and they are therefore
omitted from the model but included in the unit cell contents and any
values derived from them.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H96 Cu4 Gd N8 O24, Cl O4, 6C H4 O), 2(Cl)'
_chemical_formula_sum            'C50 H120 Cl3 Cu4 Gd N8 O34'
_chemical_formula_weight         1895.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'

_cell_length_a                   32.405(2)
_cell_length_b                   11.0450(6)
_cell_length_c                   25.0948(17)
_cell_angle_alpha                90
_cell_angle_beta                 125.610(3)
_cell_angle_gamma                90
_cell_volume                     7302.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1268 before and 0.1058 after correction. The Ratio of minimum to maximum transmission is 0.8202. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3916
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48082
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.161
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4688
_reflns_number_total             6489
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.061
_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)+(0.0431P)²+24.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          
;
Perchlorate anion is half occupied and overlaps with a half occupied 
MeOH molecule, with one of the
oxygen atoms forming part of both the perchlorate (O4) and the MeOH 
oxygen (O5). These were constrained to have the same position and adps.
One other MeOH is also half occupied. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O4, O5}
3. Restrained distances
 O104-H104
 0.85 with sigma of 0.01
 O5-C5
 1.43 with sigma of 0.02
 C104-H104
 1.914597 with sigma of 0.02
 Cu1-H104
 3.173616 with sigma of 0.02
 Cl2-O4 \\sim Cl2-O1 \\sim Cl2-O3 \\sim Cl2-O2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O5)
5. Rigid body (RIGU) restrains
 O106, Gd1, O209, O204, O105, O109, Cu1, Cu2, C209, C204, C105, C109, O104,
 N101, N102, N201, N202, C203, Cl1, C208, H20M, H20N, H20E, H20F, C103, H10G,
 H10H, C108, H10M, H10N, H201, C202, H104, C104, H101, C102, H102, C107, H202,
 C207, C205, C206, C210, C211, C106, C110, C111, C201, H20C, H20D, H10E, H10F,
 C101, H10C, H10D, H10K, H10L, H20K, H20L, O205, H20G, H20H, O206, H20I, H20J,
 O210, H21A, H21B, O211, H21C, H21D, H10I, H10J, O110, H11A, H11B, O111, H11C,
 H11D, H20A, H20B, H10A, H10B, H205, H206, H210, H211, H106, H110, H111, O2,
 Cl2, O1, O3, O4, O5, C5, C6, O6, H6, H6A, H6B, H6C, O8, H8, C8, H8A, H8B, H8C,
 O7, H7, C7, H7A, H7B, H7C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl2(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O6(0.5) H6(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) O5(0.5) C5(0.5)
7.a Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201), N202(H202)
7.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C106(H10I,
 H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B), C111(H11C,H11D),
 C201(H20A,H20B), C202(H20C,H20D), C204(H20E,H20F), C205(H20G,H20H), C206(H20I,
 H20J), C207(H20K,H20L), C209(H20M,H20N), C210(H21A,H21B), C211(H21C,H21D)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
7.d Idealised tetrahedral OH refined as rotating group:
 O106(H106), O110(H110), O111(H111), O205(H205), O206(H206), O210(H210),
 O211(H211), O7(H7), O6(H6), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.5000 0.76240(4) 0.7500 0.01281(13) Uani 1 2 d S TU P . .
Cu1 Cu 0.46827(3) 0.84660(6) 0.60663(3) 0.01670(19) Uani 1 1 d D U . . .
Cu2 Cu 0.37837(3) 0.69218(6) 0.67050(4) 0.01610(19) Uani 1 1 d . U . . .
O104 O 0.50735(17) 0.7895(4) 0.5530(2) 0.0278(11) Uani 1 1 d D U . . .
H104 H 0.5339(14) 0.800(3) 0.554(3) 0.042 Uiso 1 1 d DR U . . .
O105 O 0.49425(15) 0.6969(3) 0.65353(19) 0.0179(9) Uani 1 1 d . U . . .
O106 O 0.3861(2) 0.4632(4) 0.5019(3) 0.0477(14) Uani 1 1 d . U . . .
H106 H 0.3666 0.5085 0.5031 0.071 Uiso 1 1 calc GR U . . .
O109 O 0.51284(15) 0.9262(3) 0.69113(18) 0.0155(9) Uani 1 1 d . U . . .
O110 O 0.56168(19) 1.1897(4) 0.6507(3) 0.0394(13) Uani 1 1 d . U . . .
H110 H 0.5879 1.1827 0.6532 0.059 Uiso 1 1 calc GR U . . .
O111 O 0.41538(18) 1.2197(4) 0.6046(2) 0.0361(12) Uani 1 1 d . U . . .
H111 H 0.3909 1.2009 0.5678 0.054 Uiso 1 1 calc GR U . . .
O204 O 0.41545(14) 0.8294(3) 0.67098(18) 0.0140(9) Uani 1 1 d . U . . .
O205 O 0.39113(16) 0.8765(4) 0.7656(2) 0.0242(10) Uani 1 1 d . U . . .
H205 H 0.4202 0.8979 0.7803 0.036 Uiso 1 1 calc GR U . . .
O206 O 0.27949(17) 0.9983(4) 0.5344(2) 0.0291(11) Uani 1 1 d . U . . .
H206 H 0.2526 0.9610 0.5159 0.044 Uiso 1 1 calc GR U . . .
O209 O 0.44054(14) 0.6059(3) 0.71304(18) 0.0154(9) Uani 1 1 d . U . . .
O210 O 0.34958(17) 0.3002(4) 0.6338(2) 0.0286(11) Uani 1 1 d . U . . .
H210 H 0.3714 0.2913 0.6273 0.043 Uiso 1 1 calc GR U . . .
O211 O 0.41027(17) 0.6034(4) 0.8061(2) 0.0266(11) Uani 1 1 d . U . . .
H211 H 0.4373 0.6261 0.8137 0.040 Uiso 1 1 calc GR U . . .
N101 N 0.41668(19) 0.7492(4) 0.5269(2) 0.0184(11) Uani 1 1 d . U . . .
H101 H 0.3896 0.7279 0.5317 0.022 Uiso 1 1 calc R U . . .
N102 N 0.44308(18) 1.0095(4) 0.5694(2) 0.0169(11) Uani 1 1 d . U . . .
H102 H 0.4148 1.0240 0.5727 0.020 Uiso 1 1 calc R U . . .
N201 N 0.31844(18) 0.8000(4) 0.6313(2) 0.0181(11) Uani 1 1 d . U . . .
H201 H 0.3005 0.7924 0.5837 0.022 Uiso 1 1 calc R U . . .
N202 N 0.34694(18) 0.5367(4) 0.6698(2) 0.0183(11) Uani 1 1 d . U . . .
H202 H 0.3342 0.5003 0.6272 0.022 Uiso 1 1 calc R U . . .
C101 C 0.3769(2) 0.9345(5) 0.4594(3) 0.0226(14) Uani 1 1 d . U . . .
H10A H 0.3563 0.9379 0.4759 0.027 Uiso 1 1 calc R U . . .
H10B H 0.3559 0.9614 0.4141 0.027 Uiso 1 1 calc R U . . .
C102 C 0.3918(3) 0.8045(5) 0.4608(3) 0.0244(15) Uani 1 1 d . U . . .
H10C H 0.3617 0.7581 0.4292 0.029 Uiso 1 1 calc R U . . .
H10D H 0.4148 0.8007 0.4480 0.029 Uiso 1 1 calc R U . . .
C103 C 0.4466(2) 0.6349(5) 0.5388(3) 0.0205(13) Uani 1 1 d . U . . .
C104 C 0.4907(2) 0.6660(6) 0.5339(3) 0.0249(14) Uani 1 1 d D U . . .
H10E H 0.5189 0.6118 0.5620 0.030 Uiso 1 1 calc R U . . .
H10F H 0.4797 0.6537 0.4892 0.030 Uiso 1 1 calc R U . . .
C105 C 0.4663(2) 0.6000(5) 0.6096(3) 0.0191(13) Uani 1 1 d . U . . .
H10G H 0.4378 0.5800 0.6111 0.023 Uiso 1 1 calc R U . . .
H10H H 0.4878 0.5290 0.6231 0.023 Uiso 1 1 calc R U . . .
C106 C 0.4176(3) 0.5321(6) 0.4913(3) 0.0299(16) Uani 1 1 d . U . . .
H10I H 0.3966 0.5654 0.4474 0.036 Uiso 1 1 calc R U . . .
H10J H 0.4419 0.4778 0.4931 0.036 Uiso 1 1 calc R U . . .
C107 C 0.4207(2) 1.0224(5) 0.4985(3) 0.0208(14) Uani 1 1 d . U . . .
H10K H 0.4463 1.0058 0.4910 0.025 Uiso 1 1 calc R U . . .
H10L H 0.4087 1.1046 0.4844 0.025 Uiso 1 1 calc R U . . .
C108 C 0.4835(2) 1.0994(5) 0.6161(3) 0.0169(12) Uani 1 1 d . U . . .
C109 C 0.5029(2) 1.0523(5) 0.6845(3) 0.0167(13) Uani 1 1 d . U . . .
H10M H 0.5338 1.0951 0.7172 0.020 Uiso 1 1 calc R U . . .
H10N H 0.4778 1.0693 0.6929 0.020 Uiso 1 1 calc R U . . .
C110 C 0.5255(2) 1.1012(6) 0.6059(3) 0.0229(14) Uani 1 1 d . U . . .
H11A H 0.5413 1.0222 0.6150 0.027 Uiso 1 1 calc R U . . .
H11B H 0.5119 1.1232 0.5611 0.027 Uiso 1 1 calc R U . . .
C111 C 0.4598(3) 1.2253(5) 0.6056(3) 0.0252(14) Uani 1 1 d . U . . .
H11C H 0.4843 1.2789 0.6406 0.030 Uiso 1 1 calc R U . . .
H11D H 0.4510 1.2585 0.5645 0.030 Uiso 1 1 calc R U . . .
C201 C 0.2634(2) 0.6355(5) 0.6243(3) 0.0253(15) Uani 1 1 d . U . . .
H20A H 0.2322 0.6244 0.6208 0.030 Uiso 1 1 calc R U . . .
H20B H 0.2559 0.6212 0.5813 0.030 Uiso 1 1 calc R U . . .
C202 C 0.2811(2) 0.7659(5) 0.6443(3) 0.0250(15) Uani 1 1 d . U . . .
H20C H 0.2520 0.8196 0.6202 0.030 Uiso 1 1 calc R U . . .
H20D H 0.2962 0.7757 0.6906 0.030 Uiso 1 1 calc R U . . .
C203 C 0.3381(2) 0.9271(5) 0.6474(3) 0.0175(13) Uani 1 1 d . U . . .
C204 C 0.3829(2) 0.9289(5) 0.6413(3) 0.0193(13) Uani 1 1 d . U . . .
H20E H 0.3695 0.9305 0.5952 0.023 Uiso 1 1 calc R U . . .
H20F H 0.4023 1.0026 0.6611 0.023 Uiso 1 1 calc R U . . .
C205 C 0.3561(2) 0.9597(6) 0.7168(3) 0.0230(14) Uani 1 1 d . U . . .
H20G H 0.3718 1.0391 0.7275 0.028 Uiso 1 1 calc R U . . .
H20H H 0.3267 0.9650 0.7179 0.028 Uiso 1 1 calc R U . . .
C206 C 0.2983(2) 1.0189(5) 0.6009(3) 0.0240(14) Uani 1 1 d . U . . .
H20I H 0.2702 1.0157 0.6048 0.029 Uiso 1 1 calc R U . . .
H20J H 0.3128 1.0994 0.6136 0.029 Uiso 1 1 calc R U . . .
C207 C 0.3020(2) 0.5422(6) 0.6718(3) 0.0251(15) Uani 1 1 d . U . . .
H20K H 0.3131 0.5622 0.7160 0.030 Uiso 1 1 calc R U . . .
H20L H 0.2860 0.4631 0.6610 0.030 Uiso 1 1 calc R U . . .
C208 C 0.3885(2) 0.4546(5) 0.7187(3) 0.0198(13) Uani 1 1 d . U . . .
C209 C 0.4340(2) 0.4814(5) 0.7161(3) 0.0185(13) Uani 1 1 d . U . . .
H20M H 0.4646 0.4479 0.7547 0.022 Uiso 1 1 calc R U . . .
H20N H 0.4286 0.4423 0.6779 0.022 Uiso 1 1 calc R U . . .
C210 C 0.3730(3) 0.3221(5) 0.7011(3) 0.0234(14) Uani 1 1 d . U . . .
H21A H 0.4028 0.2711 0.7268 0.028 Uiso 1 1 calc R U . . .
H21B H 0.3496 0.3008 0.7119 0.028 Uiso 1 1 calc R U . . .
C211 C 0.4025(2) 0.4790(6) 0.7875(3) 0.0238(14) Uani 1 1 d . U . . .
H21C H 0.3756 0.4476 0.7898 0.029 Uiso 1 1 calc R U . . .
H21D H 0.4332 0.4346 0.8190 0.029 Uiso 1 1 calc R U . . .
Cl2 Cl 0.28785(14) 0.8402(4) 0.26390(18) 0.0375(9) Uani 0.5 1 d D U . A 1
O1 O 0.2662(5) 0.7569(11) 0.2827(6) 0.071(4) Uani 0.5 1 d D U . A 1
O2 O 0.2737(8) 0.9575(13) 0.2711(9) 0.092(5) Uani 0.5 1 d D U . A 1
O3 O 0.2740(4) 0.8190(11) 0.2009(5) 0.058(3) Uani 0.5 1 d D U . A 1
O4 O 0.3368(2) 0.8332(6) 0.3046(3) 0.0625(17) Uani 0.5 1 d D U . A 1
O7 O 0.3936(2) 0.8315(5) 0.8725(3) 0.0479(14) Uani 1 1 d . U . . .
H7 H 0.3867 0.8503 0.8365 0.072 Uiso 1 1 calc GR U . . .
C7 C 0.3569(4) 0.7524(9) 0.8642(4) 0.070(3) Uani 1 1 d . U . . .
H7A H 0.3507 0.6900 0.8337 0.104 Uiso 1 1 calc GR U . . .
H7B H 0.3260 0.7961 0.8477 0.104 Uiso 1 1 calc GR U . . .
H7C H 0.3686 0.7165 0.9056 0.104 Uiso 1 1 calc GR U . . .
O6 O 0.2429(6) 0.5117(14) 0.2589(7) 0.069(4) Uani 0.5 1 d . U . B 2
H6 H 0.2457 0.5792 0.2477 0.104 Uiso 0.5 1 calc GR U . B 2
C6 C 0.2848(7) 0.4885(19) 0.3229(9) 0.073(6) Uani 0.5 1 d . U . B 2
H6A H 0.2862 0.5474 0.3521 0.110 Uiso 0.5 1 calc GR U . B 2
H6B H 0.3153 0.4931 0.3249 0.110 Uiso 0.5 1 calc GR U . B 2
H6C H 0.2819 0.4090 0.3358 0.110 Uiso 0.5 1 calc GR U . B 2
O5 O 0.3368(2) 0.8332(6) 0.3046(3) 0.0625(17) Uani 0.5 1 d D U . C 2
C5 C 0.3008(6) 0.7285(14) 0.2844(8) 0.048(4) Uani 0.5 1 d D U . C 2
O8 O 0.3241(2) 1.1515(5) 0.4947(3) 0.0460(14) Uani 1 1 d . U . . .
H8 H 0.3122 1.1086 0.5092 0.069 Uiso 1 1 calc GR U . . .
C8 C 0.2917(3) 1.2499(7) 0.4612(4) 0.045(2) Uani 1 1 d . U . . .
H8A H 0.2578 1.2209 0.4300 0.067 Uiso 1 1 calc GR U . . .
H8B H 0.3030 1.2935 0.4388 0.067 Uiso 1 1 calc GR U . . .
H8C H 0.2922 1.3026 0.4920 0.067 Uiso 1 1 calc GR U . . .
Cl1 Cl 0.31972(6) 0.63929(16) 0.52176(8) 0.0329(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cu1 3.2495(7) 6_657 ?
Gd1 Cu1 3.2495(7) . ?
Gd1 Cu2 3.3105(8) . ?
Gd1 Cu2 3.3104(8) 6_657 ?
Gd1 O105 2.428(4) 6_657 ?
Gd1 O105 2.428(4) . ?
Gd1 O109 2.519(4) . ?
Gd1 O109 2.519(4) 6_657 ?
Gd1 O204 2.379(4) . ?
Gd1 O204 2.379(4) 6_657 ?
Gd1 O209 2.341(4) . ?
Gd1 O209 2.341(4) 6_657 ?
Cu1 O104 2.408(4) . ?
Cu1 O105 1.917(4) . ?
Cu1 O109 1.947(4) . ?
Cu1 N101 2.015(5) . ?
Cu1 N102 1.972(5) . ?
Cu2 O204 1.929(4) . ?
Cu2 O209 1.898(4) . ?
Cu2 N201 1.983(5) . ?
Cu2 N202 1.991(5) . ?
O104 H104 0.859(9) . ?
O104 C104 1.442(8) . ?
O105 C105 1.421(7) . ?
O106 H106 0.8200 . ?
O106 C106 1.415(8) . ?
O109 C109 1.417(7) . ?
O110 H110 0.8200 . ?
O110 C110 1.435(7) . ?
O111 H111 0.8200 . ?
O111 C111 1.425(8) . ?
O204 C204 1.400(7) . ?
O205 H205 0.8200 . ?
O205 C205 1.419(7) . ?
O206 H206 0.8200 . ?
O206 C206 1.423(7) . ?
O209 C209 1.399(7) . ?
O210 H210 0.8200 . ?
O210 C210 1.412(7) . ?
O211 H211 0.8200 . ?
O211 C211 1.425(7) . ?
N101 H101 0.9800 . ?
N101 C102 1.490(7) . ?
N101 C103 1.511(7) . ?
N102 H102 0.9800 . ?
N102 C107 1.487(7) . ?
N102 C108 1.513(7) . ?
N201 H201 0.9800 . ?
N201 C202 1.474(7) . ?
N201 C203 1.496(7) . ?
N202 H202 0.9800 . ?
N202 C207 1.488(7) . ?
N202 C208 1.490(7) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.509(8) . ?
C101 C107 1.515(8) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.543(9) . ?
C103 C105 1.546(8) . ?
C103 C106 1.513(9) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 C109 1.535(8) . ?
C108 C110 1.524(8) . ?
C108 C111 1.536(8) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.523(8) . ?
C201 C207 1.520(9) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 C204 1.547(8) . ?
C203 C205 1.523(8) . ?
C203 C206 1.517(8) . ?
C204 H20E 0.9700 . ?
C204 H20F 0.9700 . ?
C205 H20G 0.9700 . ?
C205 H20H 0.9700 . ?
C206 H20I 0.9700 . ?
C206 H20J 0.9700 . ?
C207 H20K 0.9700 . ?
C207 H20L 0.9700 . ?
C208 C209 1.543(8) . ?
C208 C210 1.527(8) . ?
C208 C211 1.531(8) . ?
C209 H20M 0.9700 . ?
C209 H20N 0.9700 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
Cl2 O1 1.395(10) . ?
Cl2 O2 1.421(12) . ?
Cl2 O3 1.388(9) . ?
Cl2 O4 1.296(6) . ?
O7 H7 0.8200 . ?
O7 C7 1.391(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O6 H6 0.8200 . ?
O6 C6 1.40(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O5 C5 1.506(14) . ?
O8 H8 0.8200 . ?
O8 C8 1.400(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Gd1 Cu1 146.74(3) . 6_657 ?
Cu1 Gd1 Cu2 84.357(19) 6_657 6_657 ?
Cu1 Gd1 Cu2 103.440(18) 6_657 . ?
Cu1 Gd1 Cu2 84.357(18) . . ?
Cu1 Gd1 Cu2 103.440(18) . 6_657 ?
Cu2 Gd1 Cu2 152.90(3) 6_657 . ?
O105 Gd1 Cu1 168.67(10) . 6_657 ?
O105 Gd1 Cu1 35.91(9) 6_657 6_657 ?
O105 Gd1 Cu1 35.91(9) . . ?
O105 Gd1 Cu1 168.67(10) 6_657 . ?
O105 Gd1 Cu2 84.51(10) . 6_657 ?
O105 Gd1 Cu2 87.48(10) 6_657 6_657 ?
O105 Gd1 Cu2 87.48(10) . . ?
O105 Gd1 Cu2 84.51(10) 6_657 . ?
O105 Gd1 O105 145.32(18) . 6_657 ?
O105 Gd1 O109 64.67(12) . . ?
O105 Gd1 O109 148.86(12) . 6_657 ?
O105 Gd1 O109 64.67(12) 6_657 6_657 ?
O105 Gd1 O109 148.86(13) 6_657 . ?
O109 Gd1 Cu1 36.76(8) 6_657 6_657 ?
O109 Gd1 Cu1 112.95(9) . 6_657 ?
O109 Gd1 Cu1 36.77(9) . . ?
O109 Gd1 Cu1 112.95(8) 6_657 . ?
O109 Gd1 Cu2 111.11(9) 6_657 6_657 ?
O109 Gd1 Cu2 111.11(9) . . ?
O109 Gd1 Cu2 88.65(9) 6_657 . ?
O109 Gd1 Cu2 88.65(9) . 6_657 ?
O109 Gd1 O109 88.17(17) 6_657 . ?
O204 Gd1 Cu1 107.60(9) . 6_657 ?
O204 Gd1 Cu1 61.30(9) 6_657 6_657 ?
O204 Gd1 Cu1 61.30(9) . . ?
O204 Gd1 Cu1 107.60(9) 6_657 . ?
O204 Gd1 Cu2 164.67(9) . 6_657 ?
O204 Gd1 Cu2 35.04(9) . . ?
O204 Gd1 Cu2 35.04(9) 6_657 6_657 ?
O204 Gd1 Cu2 164.67(9) 6_657 . ?
O204 Gd1 O105 107.83(13) 6_657 . ?
O204 Gd1 O105 83.05(13) 6_657 6_657 ?
O204 Gd1 O105 107.84(13) . 6_657 ?
O204 Gd1 O105 83.05(13) . . ?
O204 Gd1 O109 76.24(13) 6_657 . ?
O204 Gd1 O109 77.95(13) . . ?
O204 Gd1 O109 77.95(13) 6_657 6_657 ?
O204 Gd1 O109 76.24(13) . 6_657 ?
O204 Gd1 O204 143.78(18) 6_657 . ?
O209 Gd1 Cu1 96.65(9) 6_657 6_657 ?
O209 Gd1 Cu1 107.87(9) . 6_657 ?
O209 Gd1 Cu1 96.65(9) . . ?
O209 Gd1 Cu1 107.87(9) 6_657 . ?
O209 Gd1 Cu2 34.08(9) . . ?
O209 Gd1 Cu2 118.83(9) . 6_657 ?
O209 Gd1 Cu2 34.08(9) 6_657 6_657 ?
O209 Gd1 Cu2 118.83(9) 6_657 . ?
O209 Gd1 O105 75.08(13) 6_657 . ?
O209 Gd1 O105 79.47(13) 6_657 6_657 ?
O209 Gd1 O105 75.08(13) . 6_657 ?
O209 Gd1 O105 79.47(13) . . ?
O209 Gd1 O109 112.57(13) 6_657 . ?
O209 Gd1 O109 132.61(13) 6_657 6_657 ?
O209 Gd1 O109 132.61(12) . . ?
O209 Gd1 O109 112.57(13) . 6_657 ?
O209 Gd1 O204 67.45(12) 6_657 6_657 ?
O209 Gd1 O204 67.45(12) . . ?
O209 Gd1 O204 147.42(13) . 6_657 ?
O209 Gd1 O204 147.42(13) 6_657 . ?
O209 Gd1 O209 84.80(18) . 6_657 ?
O104 Cu1 Gd1 127.86(11) . . ?
O105 Cu1 Gd1 47.97(11) . . ?
O105 Cu1 O104 86.07(16) . . ?
O105 Cu1 O109 86.49(16) . . ?
O105 Cu1 N101 87.88(18) . . ?
O105 Cu1 N102 172.15(18) . . ?
O109 Cu1 Gd1 50.76(11) . . ?
O109 Cu1 O104 115.42(16) . . ?
O109 Cu1 N101 169.48(18) . . ?
O109 Cu1 N102 86.77(18) . . ?
N101 Cu1 Gd1 119.42(14) . . ?
N101 Cu1 O104 73.00(18) . . ?
N102 Cu1 Gd1 124.22(14) . . ?
N102 Cu1 O104 100.47(18) . . ?
N102 Cu1 N101 98.14(19) . . ?
O204 Cu2 Gd1 45.06(11) . . ?
O204 Cu2 N201 87.57(18) . . ?
O204 Cu2 N202 172.18(18) . . ?
O209 Cu2 Gd1 43.72(11) . . ?
O209 Cu2 O204 86.42(16) . . ?
O209 Cu2 N201 173.10(18) . . ?
O209 Cu2 N202 86.67(18) . . ?
N201 Cu2 Gd1 129.54(14) . . ?
N201 Cu2 N202 99.5(2) . . ?
N202 Cu2 Gd1 129.10(14) . . ?
Cu1 O104 H104 143(2) . . ?
C104 O104 Cu1 102.4(3) . . ?
C104 O104 H104 108.3(18) . . ?
Cu1 O105 Gd1 96.12(15) . . ?
C105 O105 Gd1 129.9(3) . . ?
C105 O105 Cu1 108.6(3) . . ?
C106 O106 H106 109.5 . . ?
Cu1 O109 Gd1 92.47(14) . . ?
C109 O109 Gd1 132.1(3) . . ?
C109 O109 Cu1 110.1(3) . . ?
C110 O110 H110 109.5 . . ?
C111 O111 H111 109.5 . . ?
Cu2 O204 Gd1 99.90(15) . . ?
C204 O204 Gd1 146.3(3) . . ?
C204 O204 Cu2 109.9(3) . . ?
C205 O205 H205 109.5 . . ?
C206 O206 H206 109.5 . . ?
Cu2 O209 Gd1 102.20(16) . . ?
C209 O209 Gd1 145.0(4) . . ?
C209 O209 Cu2 112.3(3) . . ?
C210 O210 H210 109.5 . . ?
C211 O211 H211 109.5 . . ?
Cu1 N101 H101 106.9 . . ?
C102 N101 Cu1 119.0(4) . . ?
C102 N101 H101 106.9 . . ?
C102 N101 C103 115.6(4) . . ?
C103 N101 Cu1 100.6(3) . . ?
C103 N101 H101 106.9 . . ?
Cu1 N102 H102 104.9 . . ?
C107 N102 Cu1 115.7(4) . . ?
C107 N102 H102 104.9 . . ?
C107 N102 C108 117.6(4) . . ?
C108 N102 Cu1 107.4(3) . . ?
C108 N102 H102 104.9 . . ?
Cu2 N201 H201 105.5 . . ?
C202 N201 Cu2 115.4(4) . . ?
C202 N201 H201 105.5 . . ?
C202 N201 C203 117.0(4) . . ?
C203 N201 Cu2 106.8(4) . . ?
C203 N201 H201 105.5 . . ?
Cu2 N202 H202 104.7 . . ?
C207 N202 Cu2 118.1(4) . . ?
C207 N202 H202 104.7 . . ?
C207 N202 C208 115.5(5) . . ?
C208 N202 Cu2 107.8(4) . . ?
C208 N202 H202 104.7 . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
C102 C101 C107 115.4(5) . . ?
C107 C101 H10A 108.4 . . ?
C107 C101 H10B 108.4 . . ?
N101 C102 C101 112.0(5) . . ?
N101 C102 H10C 109.2 . . ?
N101 C102 H10D 109.2 . . ?
C101 C102 H10C 109.2 . . ?
C101 C102 H10D 109.2 . . ?
H10C C102 H10D 107.9 . . ?
N101 C103 C104 108.3(5) . . ?
N101 C103 C105 103.0(4) . . ?
N101 C103 C106 116.0(5) . . ?
C104 C103 C105 111.4(5) . . ?
C106 C103 C104 106.5(5) . . ?
C106 C103 C105 111.7(5) . . ?
O104 C104 C103 111.7(5) . . ?
O104 C104 H10E 109.3 . . ?
O104 C104 H10F 109.3 . . ?
C103 C104 H10E 109.3 . . ?
C103 C104 H10F 109.3 . . ?
H10E C104 H10F 107.9 . . ?
O105 C105 C103 110.7(5) . . ?
O105 C105 H10G 109.5 . . ?
O105 C105 H10H 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 108.1 . . ?
O106 C106 C103 116.1(5) . . ?
O106 C106 H10I 108.3 . . ?
O106 C106 H10J 108.3 . . ?
C103 C106 H10I 108.3 . . ?
C103 C106 H10J 108.3 . . ?
H10I C106 H10J 107.4 . . ?
N102 C107 C101 109.6(5) . . ?
N102 C107 H10K 109.8 . . ?
N102 C107 H10L 109.8 . . ?
C101 C107 H10K 109.8 . . ?
C101 C107 H10L 109.8 . . ?
H10K C107 H10L 108.2 . . ?
N102 C108 C109 104.5(4) . . ?
N102 C108 C110 109.5(5) . . ?
N102 C108 C111 109.8(5) . . ?
C109 C108 C111 109.7(5) . . ?
C110 C108 C109 111.7(5) . . ?
C110 C108 C111 111.5(5) . . ?
O109 C109 C108 112.4(4) . . ?
O109 C109 H10M 109.1 . . ?
O109 C109 H10N 109.1 . . ?
C108 C109 H10M 109.1 . . ?
C108 C109 H10N 109.1 . . ?
H10M C109 H10N 107.9 . . ?
O110 C110 C108 106.2(5) . . ?
O110 C110 H11A 110.5 . . ?
O110 C110 H11B 110.5 . . ?
C108 C110 H11A 110.5 . . ?
C108 C110 H11B 110.5 . . ?
H11A C110 H11B 108.7 . . ?
O111 C111 C108 111.4(5) . . ?
O111 C111 H11C 109.4 . . ?
O111 C111 H11D 109.4 . . ?
C108 C111 H11C 109.4 . . ?
C108 C111 H11D 109.4 . . ?
H11C C111 H11D 108.0 . . ?
H20A C201 H20B 107.7 . . ?
C202 C201 H20A 108.8 . . ?
C202 C201 H20B 108.8 . . ?
C207 C201 H20A 108.8 . . ?
C207 C201 H20B 108.8 . . ?
C207 C201 C202 113.8(5) . . ?
N201 C202 C201 111.6(5) . . ?
N201 C202 H20C 109.3 . . ?
N201 C202 H20D 109.3 . . ?
C201 C202 H20C 109.3 . . ?
C201 C202 H20D 109.3 . . ?
H20C C202 H20D 108.0 . . ?
N201 C203 C204 105.2(4) . . ?
N201 C203 C205 110.5(5) . . ?
N201 C203 C206 112.4(5) . . ?
C205 C203 C204 110.7(5) . . ?
C206 C203 C204 110.1(5) . . ?
C206 C203 C205 108.0(5) . . ?
O204 C204 C203 113.3(5) . . ?
O204 C204 H20E 108.9 . . ?
O204 C204 H20F 108.9 . . ?
C203 C204 H20E 108.9 . . ?
C203 C204 H20F 108.9 . . ?
H20E C204 H20F 107.7 . . ?
O205 C205 C203 114.5(5) . . ?
O205 C205 H20G 108.6 . . ?
O205 C205 H20H 108.6 . . ?
C203 C205 H20G 108.6 . . ?
C203 C205 H20H 108.6 . . ?
H20G C205 H20H 107.6 . . ?
O206 C206 C203 112.7(5) . . ?
O206 C206 H20I 109.1 . . ?
O206 C206 H20J 109.1 . . ?
C203 C206 H20I 109.1 . . ?
C203 C206 H20J 109.1 . . ?
H20I C206 H20J 107.8 . . ?
N202 C207 C201 112.0(5) . . ?
N202 C207 H20K 109.2 . . ?
N202 C207 H20L 109.2 . . ?
C201 C207 H20K 109.2 . . ?
C201 C207 H20L 109.2 . . ?
H20K C207 H20L 107.9 . . ?
N202 C208 C209 106.0(5) . . ?
N202 C208 C210 110.9(5) . . ?
N202 C208 C211 110.6(5) . . ?
C210 C208 C209 109.5(5) . . ?
C210 C208 C211 109.1(5) . . ?
C211 C208 C209 110.6(5) . . ?
O209 C209 C208 111.7(5) . . ?
O209 C209 H20M 109.3 . . ?
O209 C209 H20N 109.3 . . ?
C208 C209 H20M 109.3 . . ?
C208 C209 H20N 109.3 . . ?
H20M C209 H20N 107.9 . . ?
O210 C210 C208 111.6(5) . . ?
O210 C210 H21A 109.3 . . ?
O210 C210 H21B 109.3 . . ?
C208 C210 H21A 109.3 . . ?
C208 C210 H21B 109.3 . . ?
H21A C210 H21B 108.0 . . ?
O211 C211 C208 114.8(5) . . ?
O211 C211 H21C 108.6 . . ?
O211 C211 H21D 108.6 . . ?
C208 C211 H21C 108.6 . . ?
C208 C211 H21D 108.6 . . ?
H21C C211 H21D 107.5 . . ?
O1 Cl2 O2 107.2(10) . . ?
O3 Cl2 O1 112.4(7) . . ?
O3 Cl2 O2 112.5(9) . . ?
O4 Cl2 O1 108.7(7) . . ?
O4 Cl2 O2 107.0(9) . . ?
O4 Cl2 O3 108.8(6) . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 O6 H6 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 O8 H8 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O104 H104 O7 0.859(9) 2.00(4) 2.650(7) 132(4) 6_657
O106 H106 Cl1 0.82 2.33 3.148(5) 172.1 .
O110 H110 O5 0.82 2.02 2.801(7) 158.3 5_676
O111 H111 O8 0.82 1.93 2.724(7) 162.8 .
O205 H205 O109 0.82 1.87 2.688(6) 171.7 6_657
O206 H206 Cl1 0.82 2.24 3.058(5) 172.1 7_566
O210 H210 O111 0.82 1.98 2.773(6) 162.6 1_545
O211 H211 O105 0.82 2.02 2.831(6) 169.8 6_657
O211 H211 O209 0.82 2.60 3.014(6) 112.9 .
N101 H101 Cl1 0.98 2.34 3.300(5) 164.8 .
N102 H102 O111 0.98 2.30 2.811(6) 111.3 .
N201 H201 Cl1 0.98 2.61 3.292(5) 127.2 .
N202 H202 O210 0.98 2.25 2.782(6) 112.9 .
N202 H202 Cl1 0.98 2.85 3.471(5) 121.8 .
C101 H10A O8 0.97 2.73 3.351(8) 122.3 .
C104 H10E O211 0.97 2.72 3.449(8) 132.5 6_657
C105 H10G O209 0.97 2.52 3.155(7) 122.6 .
C107 H10L O7 0.97 2.65 3.185(8) 115.0 2_574
C110 H11B O104 0.97 2.73 3.681(8) 167.8 5_676
C201 H20A O1 0.97 2.73 3.222(14) 112.2 7_566
C201 H20B O206 0.97 2.76 3.679(8) 158.4 7_566
C202 H20C Cl1 0.97 2.94 3.644(7) 130.1 7_566
C202 H20D O205 0.97 2.74 3.291(8) 116.8 .
C202 H20D O1 0.97 2.50 3.007(12) 112.5 7_566
C205 H20H O6 0.97 2.65 3.610(17) 170.9 7_566
C206 H20J O210 0.97 2.43 3.392(8) 172.9 1_565
C207 H20K O211 0.97 2.64 3.218(8) 118.8 .
C210 H21A O110 0.97 2.73 3.359(8) 123.0 6_647
C210 H21B O3 0.97 2.65 3.564(13) 156.3 2_565
O7 H7 O205 0.82 1.89 2.683(7) 162.5 .
O8 H8 O206 0.82 1.95 2.762(7) 173.8 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 Cu2 O209 C209 174.0(4) . . . . ?
Gd1 O105 C105 C103 144.6(4) . . . . ?
Gd1 O109 C109 C108 -142.5(4) . . . . ?
Gd1 O204 C204 C203 -122.8(5) . . . . ?
Gd1 O209 C209 C208 140.1(5) . . . . ?
Cu1 O104 C104 C103 14.3(5) . . . . ?
Cu1 O105 C105 C103 29.2(5) . . . . ?
Cu1 O109 C109 C108 -29.5(6) . . . . ?
Cu1 N101 C102 C101 -42.5(7) . . . . ?
Cu1 N101 C103 C104 -66.7(5) . . . . ?
Cu1 N101 C103 C105 51.4(5) . . . . ?
Cu1 N101 C103 C106 173.7(4) . . . . ?
Cu1 N102 C107 C101 58.1(6) . . . . ?
Cu1 N102 C108 C109 -40.7(5) . . . . ?
Cu1 N102 C108 C110 79.0(5) . . . . ?
Cu1 N102 C108 C111 -158.3(4) . . . . ?
Cu2 O204 C204 C203 28.1(6) . . . . ?
Cu2 O209 C209 C208 -29.6(6) . . . . ?
Cu2 N201 C202 C201 -54.2(6) . . . . ?
Cu2 N201 C203 C204 38.5(5) . . . . ?
Cu2 N201 C203 C205 -81.0(5) . . . . ?
Cu2 N201 C203 C206 158.2(4) . . . . ?
Cu2 N202 C207 C201 45.7(6) . . . . ?
Cu2 N202 C208 C209 -35.3(5) . . . . ?
Cu2 N202 C208 C210 -154.1(4) . . . . ?
Cu2 N202 C208 C211 84.6(5) . . . . ?
O204 Cu2 O209 Gd1 16.55(16) . . . . ?
O204 Cu2 O209 C209 -169.4(4) . . . . ?
N101 C103 C104 O104 29.5(7) . . . . ?
N101 C103 C105 O105 -56.0(6) . . . . ?
N101 C103 C106 O106 -78.9(7) . . . . ?
N102 C108 C109 O109 46.7(6) . . . . ?
N102 C108 C110 O110 178.8(5) . . . . ?
N102 C108 C111 O111 48.9(6) . . . . ?
N201 C203 C204 O204 -45.0(6) . . . . ?
N201 C203 C205 O205 52.5(7) . . . . ?
N201 C203 C206 O206 -59.1(7) . . . . ?
N202 Cu2 O209 Gd1 -167.12(19) . . . . ?
N202 Cu2 O209 C209 6.9(4) . . . . ?
N202 C208 C209 O209 43.1(6) . . . . ?
N202 C208 C210 O210 45.3(7) . . . . ?
N202 C208 C211 O211 -48.6(7) . . . . ?
C102 N101 C103 C104 62.9(6) . . . . ?
C102 N101 C103 C105 -179.0(5) . . . . ?
C102 N101 C103 C106 -56.7(7) . . . . ?
C102 C101 C107 N102 -77.2(7) . . . . ?
C103 N101 C102 C101 -162.4(5) . . . . ?
C104 C103 C105 O105 59.9(6) . . . . ?
C104 C103 C106 O106 160.5(6) . . . . ?
C105 C103 C104 O104 -83.1(6) . . . . ?
C105 C103 C106 O106 38.7(8) . . . . ?
C106 C103 C104 O104 155.0(5) . . . . ?
C106 C103 C105 O105 178.8(5) . . . . ?
C107 N102 C108 C109 -173.2(5) . . . . ?
C107 N102 C108 C110 -53.5(6) . . . . ?
C107 N102 C108 C111 69.2(6) . . . . ?
C107 C101 C102 N101 67.9(7) . . . . ?
C108 N102 C107 C101 -173.2(5) . . . . ?
C109 C108 C110 O110 -66.0(6) . . . . ?
C109 C108 C111 O111 -65.3(6) . . . . ?
C110 C108 C109 O109 -71.5(6) . . . . ?
C110 C108 C111 O111 170.5(5) . . . . ?
C111 C108 C109 O109 164.4(5) . . . . ?
C111 C108 C110 O110 57.1(6) . . . . ?
C202 N201 C203 C204 169.6(5) . . . . ?
C202 N201 C203 C205 50.1(7) . . . . ?
C202 N201 C203 C206 -70.6(7) . . . . ?
C202 C201 C207 N202 -70.0(7) . . . . ?
C203 N201 C202 C201 178.7(5) . . . . ?
C204 C203 C205 O205 -63.6(6) . . . . ?
C204 C203 C206 O206 57.8(6) . . . . ?
C205 C203 C204 O204 74.3(6) . . . . ?
C205 C203 C206 O206 178.8(5) . . . . ?
C206 C203 C204 O204 -166.3(5) . . . . ?
C206 C203 C205 O205 175.9(5) . . . . ?
C207 N202 C208 C209 -169.8(5) . . . . ?
C207 N202 C208 C210 71.4(6) . . . . ?
C207 N202 C208 C211 -49.9(7) . . . . ?
C207 C201 C202 N201 75.9(7) . . . . ?
C208 N202 C207 C201 175.3(5) . . . . ?
C209 C208 C210 O210 -71.3(6) . . . . ?
C209 C208 C211 O211 68.6(6) . . . . ?
C210 C208 C209 O209 162.8(5) . . . . ?
C210 C208 C211 O211 -170.9(5) . . . . ?
C211 C208 C209 O209 -76.9(6) . . . . ?
C211 C208 C210 O210 167.5(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2TbCu4
_database_code_depnum_ccdc_archive 'CCDC 1988775'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
# mjh3387sev_fin
_audit_creation_date             2020-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT315_mjh3387sev_fin      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C5 Check 
RESPONSE:C5 is part of partially occupied MeOH  that overlaps with a ClO4
anion, shared O atom. The H-atoms could not be located and have not been included in the
model but are in the unit cell contents and all values derived from them.
;
_vrf_PLAT417_mjh3387sev_fin      
;
PROBLEM: Short Inter D-H..H-D       H111     ..H210     .       2.05 Ang.  
RESPONSE: Both hydrogen atoms form hydrogen bonds and are correctly positioned
and are just adjacent to one another.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H96 Cu4 N8 O24 Tb, 2(Cl), 6(C H4 O), Cl O4'
_chemical_formula_sum            'C50 H120 Cl3 Cu4 N8 O34 Tb'
_chemical_formula_weight         1896.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'

_cell_length_a                   32.4050(7)
_cell_length_b                   11.0378(2)
_cell_length_c                   25.0517(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.6320(10)
_cell_angle_gamma                90
_cell_volume                     7282.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.4284
_exptl_absorpt_correction_T_min  0.2177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
' SADABS-2006/1 - Bruker AXS area detector scaling and absorption correction '
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12292
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.192
_diffrn_reflns_theta_max         25.192
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5317
_reflns_number_total             6503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.036
_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)+(0.0325P)²+22.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O4, O5}
3. Restrained distances
 O5-C5
 1.43 with sigma of 0.02
 O104-H104
 0.85 with sigma of 0.01
 C104-H104
 1.905055 with sigma of 0.02
 Cu1-H104
 3.167504 with sigma of 0.02
 Cl2-O4 \\sim Cl2-O1 \\sim Cl2-O3 \\sim Cl2-O2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O5)
5. Rigid body (RIGU) restrains
 Tb1, Cu1, Cu2, O104, O105, O106, O109, O110, O111, O204, O205, O206, O209,
 O210, O211, N101, N102, N201, N202, C101, C102, C103, C104, C105, C106, C107,
 C108, C109, C110, C111, C201, C202, C203, C204, C205, C206, C207, C208, C209,
 C210, C211, Cl1, O7, C7, O8, C8, Cl2, O1, O2, O3, O4, O6, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl2(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) C5(0.5) O6(0.5)
 H6(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
7.a Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201), N202(H202)
7.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C106(H10I,
 H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B), C111(H11C,H11D),
 C201(H20A,H20B), C202(H20C,H20D), C204(H20E,H20F), C205(H20G,H20H), C206(H20I,
 H20J), C207(H20K,H20L), C209(H20M,H20N), C210(H21A,H21B), C211(H21C,H21D)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
7.d Idealised tetrahedral OH refined as rotating group:
 O106(H106), O110(H110), O111(H111), O205(H205), O206(H206), O210(H210),
 O211(H211), O7(H7), O8(H8), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.500000 0.76202(2) 0.750000 0.01650(8) Uani 1 2 d S T P . .
Cu1 Cu 0.46796(2) 0.84620(4) 0.60655(2) 0.02038(12) Uani 1 1 d D . . . .
Cu2 Cu 0.37859(2) 0.69218(4) 0.67078(2) 0.01888(11) Uani 1 1 d . . . . .
O104 O 0.50703(10) 0.7888(3) 0.55270(13) 0.0315(6) Uani 1 1 d D . . . .
H104 H 0.5370(7) 0.793(2) 0.5611(17) 0.047 Uiso 1 1 d D U . . .
O105 O 0.49414(9) 0.6964(2) 0.65368(11) 0.0204(5) Uani 1 1 d . . . . .
O106 O 0.38584(12) 0.4619(3) 0.50209(17) 0.0452(8) Uani 1 1 d . . . . .
H106 H 0.366393 0.508356 0.504372 0.068 Uiso 1 1 calc R U . . .
O109 O 0.51226(9) 0.9250(2) 0.69108(11) 0.0205(5) Uani 1 1 d . . . . .
O110 O 0.56195(12) 1.1894(3) 0.65074(16) 0.0429(8) Uani 1 1 d . . . . .
H110 H 0.590458 1.174603 0.658663 0.064 Uiso 1 1 calc R U . . .
O111 O 0.41550(11) 1.2200(3) 0.60451(14) 0.0402(7) Uani 1 1 d . . . . .
H111 H 0.389595 1.222693 0.565460 0.060 Uiso 1 1 calc R U . . .
O204 O 0.41578(9) 0.8289(2) 0.67150(11) 0.0188(5) Uani 1 1 d . . . . .
O205 O 0.39141(10) 0.8762(2) 0.76612(13) 0.0272(6) Uani 1 1 d . . . . .
H205 H 0.420663 0.890069 0.776284 0.041 Uiso 1 1 calc R U . . .
O206 O 0.27984(10) 0.9984(3) 0.53457(13) 0.0315(7) Uani 1 1 d . . . . .
H206 H 0.252185 0.960702 0.515351 0.047 Uiso 1 1 calc R U . . .
O209 O 0.44122(9) 0.6061(2) 0.71357(11) 0.0202(5) Uani 1 1 d . . . . .
O210 O 0.34979(11) 0.3008(3) 0.63357(13) 0.0323(7) Uani 1 1 d . . . . .
H210 H 0.371942 0.281826 0.627628 0.048 Uiso 1 1 calc R U . . .
O211 O 0.41065(10) 0.6029(2) 0.80675(13) 0.0284(6) Uani 1 1 d . . . . .
H211 H 0.436327 0.628920 0.809836 0.043 Uiso 1 1 calc R U . . .
N101 N 0.41646(11) 0.7481(3) 0.52682(14) 0.0229(7) Uani 1 1 d . . . . .
H101 H 0.388955 0.725992 0.531835 0.027 Uiso 1 1 calc R U . . .
N102 N 0.44303(11) 1.0099(3) 0.56929(14) 0.0214(7) Uani 1 1 d . . . . .
H102 H 0.414213 1.025288 0.572676 0.026 Uiso 1 1 calc R U . . .
N201 N 0.31863(11) 0.8003(3) 0.63139(15) 0.0211(7) Uani 1 1 d . . . . .
H201 H 0.300316 0.792699 0.582786 0.025 Uiso 1 1 calc R U . . .
N202 N 0.34712(11) 0.5368(3) 0.66991(15) 0.0219(7) Uani 1 1 d . . . . .
H202 H 0.334150 0.499256 0.626462 0.026 Uiso 1 1 calc R U . . .
C101 C 0.37632(14) 0.9345(4) 0.45834(18) 0.0258(9) Uani 1 1 d . . . . .
H10A H 0.354892 0.939093 0.474603 0.031 Uiso 1 1 calc R U . . .
H10B H 0.355380 0.961646 0.411995 0.031 Uiso 1 1 calc R U . . .
C102 C 0.39132(15) 0.8029(4) 0.46062(17) 0.0266(9) Uani 1 1 d . . . . .
H10C H 0.360558 0.755397 0.428642 0.032 Uiso 1 1 calc R U . . .
H10D H 0.414629 0.798304 0.447258 0.032 Uiso 1 1 calc R U . . .
C103 C 0.44657(14) 0.6347(3) 0.53918(18) 0.0234(8) Uani 1 1 d . . . . .
C104 C 0.49048(15) 0.6651(4) 0.5339(2) 0.0287(9) Uani 1 1 d D . . . .
H10E H 0.519337 0.609883 0.562643 0.034 Uiso 1 1 calc R U . . .
H10F H 0.479194 0.652169 0.488124 0.034 Uiso 1 1 calc R U . . .
C105 C 0.46591(14) 0.6000(4) 0.60929(17) 0.0235(8) Uani 1 1 d . . . . .
H10G H 0.436715 0.580014 0.610571 0.028 Uiso 1 1 calc R U . . .
H10H H 0.487685 0.527170 0.622956 0.028 Uiso 1 1 calc R U . . .
C106 C 0.41699(16) 0.5307(4) 0.4912(2) 0.0329(10) Uani 1 1 d . . . . .
H10I H 0.395384 0.564840 0.446304 0.039 Uiso 1 1 calc R U . . .
H10J H 0.441641 0.475282 0.492677 0.039 Uiso 1 1 calc R U . . .
C107 C 0.42072(15) 1.0218(4) 0.49824(17) 0.0276(9) Uani 1 1 d . . . . .
H10K H 0.446929 1.003814 0.490802 0.033 Uiso 1 1 calc R U . . .
H10L H 0.408844 1.105929 0.483747 0.033 Uiso 1 1 calc R U . . .
C108 C 0.48347(14) 1.0988(3) 0.61573(17) 0.0214(8) Uani 1 1 d . . . . .
C109 C 0.50267(14) 1.0524(3) 0.68471(17) 0.0209(8) Uani 1 1 d . . . . .
H10M H 0.534313 1.095628 0.718121 0.025 Uiso 1 1 calc R U . . .
H10N H 0.476991 1.070445 0.693085 0.025 Uiso 1 1 calc R U . . .
C110 C 0.52591(14) 1.0996(4) 0.60619(18) 0.0263(9) Uani 1 1 d . . . . .
H11A H 0.542210 1.018923 0.616294 0.032 Uiso 1 1 calc R U . . .
H11B H 0.512271 1.120752 0.560281 0.032 Uiso 1 1 calc R U . . .
C111 C 0.46006(16) 1.2254(4) 0.60556(19) 0.0307(9) Uani 1 1 d . . . . .
H11C H 0.485305 1.279672 0.641503 0.037 Uiso 1 1 calc R U . . .
H11D H 0.451235 1.259681 0.563589 0.037 Uiso 1 1 calc R U . . .
C201 C 0.26349(14) 0.6362(4) 0.6249(2) 0.0290(9) Uani 1 1 d . . . . .
H20A H 0.255564 0.621894 0.580801 0.035 Uiso 1 1 calc R U . . .
H20B H 0.231744 0.624797 0.621505 0.035 Uiso 1 1 calc R U . . .
C202 C 0.28101(14) 0.7664(3) 0.64470(19) 0.0264(9) Uani 1 1 d . . . . .
H20C H 0.251327 0.821203 0.620013 0.032 Uiso 1 1 calc R U . . .
H20D H 0.296495 0.776642 0.692096 0.032 Uiso 1 1 calc R U . . .
C203 C 0.33853(13) 0.9270(3) 0.64783(18) 0.0217(8) Uani 1 1 d . . . . .
C204 C 0.38279(13) 0.9287(3) 0.64108(18) 0.0227(8) Uani 1 1 d . . . . .
H20E H 0.368827 0.929196 0.593870 0.027 Uiso 1 1 calc R U . . .
H20F H 0.402420 1.004381 0.660795 0.027 Uiso 1 1 calc R U . . .
C205 C 0.35655(15) 0.9609(4) 0.71762(18) 0.0253(9) Uani 1 1 d . . . . .
H20G H 0.372894 1.041574 0.728616 0.030 Uiso 1 1 calc R U . . .
H20H H 0.326634 0.967055 0.718857 0.030 Uiso 1 1 calc R U . . .
C206 C 0.29833(14) 1.0197(3) 0.60110(19) 0.0268(9) Uani 1 1 d . . . . .
H20I H 0.269627 1.016184 0.604946 0.032 Uiso 1 1 calc R U . . .
H20J H 0.313145 1.102038 0.614091 0.032 Uiso 1 1 calc R U . . .
C207 C 0.30202(14) 0.5423(4) 0.6721(2) 0.0273(9) Uani 1 1 d . . . . .
H20K H 0.313454 0.562254 0.717330 0.033 Uiso 1 1 calc R U . . .
H20L H 0.285545 0.461701 0.660811 0.033 Uiso 1 1 calc R U . . .
C208 C 0.38910(14) 0.4547(3) 0.71966(18) 0.0213(8) Uani 1 1 d . . . . .
C209 C 0.43471(14) 0.4818(3) 0.71674(19) 0.0225(8) Uani 1 1 d . . . . .
H20M H 0.466016 0.447633 0.756200 0.027 Uiso 1 1 calc R U . . .
H20N H 0.429111 0.441675 0.677666 0.027 Uiso 1 1 calc R U . . .
C210 C 0.37352(15) 0.3215(3) 0.70188(19) 0.0266(9) Uani 1 1 d . . . . .
H21A H 0.403939 0.269358 0.728021 0.032 Uiso 1 1 calc R U . . .
H21B H 0.349717 0.299462 0.712949 0.032 Uiso 1 1 calc R U . . .
C211 C 0.40308(15) 0.4786(4) 0.78826(19) 0.0269(9) Uani 1 1 d . . . . .
H21C H 0.375771 0.446093 0.790758 0.032 Uiso 1 1 calc R U . . .
H21D H 0.434570 0.433463 0.820425 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31925(4) 0.63951(10) 0.52150(5) 0.0340(2) Uani 1 1 d . . . . .
O7 O 0.39393(12) 0.8314(3) 0.87316(16) 0.0516(9) Uani 1 1 d . . . . .
H7 H 0.388600 0.845386 0.836663 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3565(2) 0.7522(6) 0.8644(3) 0.0633(17) Uani 1 1 d . . . . .
H7A H 0.350571 0.687606 0.833866 0.095 Uiso 1 1 calc R U . . .
H7B H 0.324910 0.797175 0.846504 0.095 Uiso 1 1 calc R U . . .
H7C H 0.367933 0.716698 0.906811 0.095 Uiso 1 1 calc R U . . .
O8 O 0.32411(12) 1.1523(3) 0.49450(17) 0.0464(8) Uani 1 1 d . . . . .
H8 H 0.309833 1.101597 0.503749 0.070 Uiso 1 1 calc R U . . .
C8 C 0.29114(17) 1.2516(4) 0.4609(2) 0.0394(11) Uani 1 1 d . . . . .
H8A H 0.256524 1.221764 0.429107 0.059 Uiso 1 1 calc R U . . .
H8B H 0.302373 1.296756 0.437859 0.059 Uiso 1 1 calc R U . . .
H8C H 0.291706 1.304996 0.492604 0.059 Uiso 1 1 calc R U . . .
Cl2 Cl 0.28754(8) 0.8409(2) 0.26349(10) 0.0372(5) Uani 0.5 1 d D . P A 1
O1 O 0.2661(4) 0.7551(8) 0.2822(4) 0.085(3) Uani 0.5 1 d D . P A 1
O2 O 0.2724(6) 0.9562(9) 0.2701(7) 0.102(4) Uani 0.5 1 d D . P A 1
O3 O 0.2735(3) 0.8194(7) 0.1996(3) 0.059(2) Uani 0.5 1 d D . P A 1
O4 O 0.33635(14) 0.8331(4) 0.30415(17) 0.0673(11) Uani 0.5 1 d D . P A 1
O5 O 0.33635(14) 0.8331(4) 0.30415(17) 0.0673(11) Uani 0.5 1 d D . P B 2
C5 C 0.3004(3) 0.7283(9) 0.2846(5) 0.045(3) Uani 0.5 1 d D . P B 2
O6 O 0.2422(4) 0.5107(10) 0.2569(5) 0.070(3) Uani 0.5 1 d . . P C 2
H6 H 0.243876 0.581140 0.245648 0.104 Uiso 0.5 1 calc R U P C 2
C6 C 0.2844(5) 0.4895(12) 0.3224(6) 0.074(3) Uani 0.5 1 d . . P C 2
H6A H 0.315153 0.522105 0.328806 0.111 Uiso 0.5 1 calc R U P C 2
H6B H 0.288474 0.402138 0.331065 0.111 Uiso 0.5 1 calc R U P C 2
H6C H 0.278927 0.529513 0.352689 0.111 Uiso 0.5 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
Tb1 Cu1 3.2417(4) . ?
Tb1 Cu1 3.2416(4) 6_657 ?
Tb1 Cu2 3.3036(4) . ?
Tb1 Cu2 3.3035(4) 6_657 ?
Tb1 O105 2.418(2) 6_657 ?
Tb1 O105 2.418(2) . ?
Tb1 O109 2.501(2) 6_657 ?
Tb1 O109 2.501(2) . ?
Tb1 O204 2.368(2) 6_657 ?
Tb1 O204 2.368(2) . ?
Tb1 O209 2.323(2) 6_657 ?
Tb1 O209 2.323(2) . ?
Cu1 O104 2.411(3) . ?
Cu1 O105 1.918(2) . ?
Cu1 O109 1.939(2) . ?
Cu1 N101 2.016(3) . ?
Cu1 N102 1.978(3) . ?
Cu2 O204 1.925(2) . ?
Cu2 O209 1.906(2) . ?
Cu2 N201 1.985(3) . ?
Cu2 N202 1.989(3) . ?
O104 H104 0.868(9) . ?
O104 C104 1.442(5) . ?
O105 C105 1.422(4) . ?
O106 H106 0.8400 . ?
O106 C106 1.411(5) . ?
O109 C109 1.428(4) . ?
O110 H110 0.8400 . ?
O110 C110 1.440(5) . ?
O111 H111 0.8400 . ?
O111 C111 1.430(5) . ?
O204 C204 1.410(4) . ?
O205 H205 0.8400 . ?
O205 C205 1.424(5) . ?
O206 H206 0.8400 . ?
O206 C206 1.424(5) . ?
O209 C209 1.398(4) . ?
O210 H210 0.8400 . ?
O210 C210 1.428(5) . ?
O211 H211 0.8400 . ?
O211 C211 1.423(5) . ?
N101 H101 1.0000 . ?
N101 C102 1.485(5) . ?
N101 C103 1.504(5) . ?
N102 H102 1.0000 . ?
N102 C107 1.486(5) . ?
N102 C108 1.502(5) . ?
N201 H201 1.0000 . ?
N201 C202 1.487(5) . ?
N201 C203 1.493(5) . ?
N202 H202 1.0000 . ?
N202 C207 1.496(5) . ?
N202 C208 1.500(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.522(5) . ?
C101 C107 1.523(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.541(5) . ?
C103 C105 1.530(5) . ?
C103 C106 1.529(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C108 C109 1.544(5) . ?
C108 C110 1.527(5) . ?
C108 C111 1.539(5) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.518(5) . ?
C201 C207 1.521(5) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.539(5) . ?
C203 C205 1.533(5) . ?
C203 C206 1.529(5) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
C206 H20I 0.9900 . ?
C206 H20J 0.9900 . ?
C207 H20K 0.9900 . ?
C207 H20L 0.9900 . ?
C208 C209 1.551(5) . ?
C208 C210 1.534(5) . ?
C208 C211 1.523(5) . ?
C209 H20M 0.9900 . ?
C209 H20N 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
O7 H7 0.8400 . ?
O7 C7 1.405(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 H8 0.8400 . ?
O8 C8 1.415(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl2 O1 1.408(7) . ?
Cl2 O2 1.407(9) . ?
Cl2 O3 1.406(6) . ?
Cl2 O4 1.292(4) . ?
O5 C5 1.508(10) . ?
O6 H6 0.8400 . ?
O6 C6 1.416(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 Tb1 Cu1 146.690(18) 6_657 . ?
Cu1 Tb1 Cu2 103.482(11) . 6_657 ?
Cu1 Tb1 Cu2 84.299(11) . . ?
Cu1 Tb1 Cu2 103.482(11) 6_657 . ?
Cu1 Tb1 Cu2 84.295(11) 6_657 6_657 ?
Cu2 Tb1 Cu2 153.009(17) 6_657 . ?
O105 Tb1 Cu1 36.05(6) . . ?
O105 Tb1 Cu1 168.56(6) 6_657 . ?
O105 Tb1 Cu1 168.56(6) . 6_657 ?
O105 Tb1 Cu1 36.05(6) 6_657 6_657 ?
O105 Tb1 Cu2 84.45(6) . 6_657 ?
O105 Tb1 Cu2 87.53(6) 6_657 6_657 ?
O105 Tb1 Cu2 87.53(6) . . ?
O105 Tb1 Cu2 84.45(6) 6_657 . ?
O105 Tb1 O105 145.16(12) . 6_657 ?
O105 Tb1 O109 148.98(8) . 6_657 ?
O105 Tb1 O109 64.77(8) . . ?
O105 Tb1 O109 148.98(8) 6_657 . ?
O105 Tb1 O109 64.76(8) 6_657 6_657 ?
O109 Tb1 Cu1 36.68(5) . . ?
O109 Tb1 Cu1 112.93(6) 6_657 . ?
O109 Tb1 Cu1 36.68(5) 6_657 6_657 ?
O109 Tb1 Cu1 112.93(6) . 6_657 ?
O109 Tb1 Cu2 88.82(5) . 6_657 ?
O109 Tb1 Cu2 88.82(5) 6_657 . ?
O109 Tb1 Cu2 110.87(5) . . ?
O109 Tb1 Cu2 110.87(5) 6_657 6_657 ?
O109 Tb1 O109 88.02(11) . 6_657 ?
O204 Tb1 Cu1 107.52(6) 6_657 . ?
O204 Tb1 Cu1 61.32(6) . . ?
O204 Tb1 Cu1 61.32(6) 6_657 6_657 ?
O204 Tb1 Cu1 107.53(6) . 6_657 ?
O204 Tb1 Cu2 35.01(6) 6_657 6_657 ?
O204 Tb1 Cu2 164.72(6) 6_657 . ?
O204 Tb1 Cu2 164.72(6) . 6_657 ?
O204 Tb1 Cu2 35.01(6) . . ?
O204 Tb1 O105 83.24(8) . . ?
O204 Tb1 O105 107.73(8) . 6_657 ?
O204 Tb1 O105 83.24(8) 6_657 6_657 ?
O204 Tb1 O105 107.73(8) 6_657 . ?
O204 Tb1 O109 76.31(8) . 6_657 ?
O204 Tb1 O109 77.76(8) 6_657 6_657 ?
O204 Tb1 O109 77.76(8) . . ?
O204 Tb1 O109 76.31(8) 6_657 . ?
O204 Tb1 O204 143.65(12) . 6_657 ?
O209 Tb1 Cu1 96.72(6) . . ?
O209 Tb1 Cu1 107.91(6) 6_657 . ?
O209 Tb1 Cu1 96.72(6) 6_657 6_657 ?
O209 Tb1 Cu1 107.91(6) . 6_657 ?
O209 Tb1 Cu2 118.69(6) 6_657 . ?
O209 Tb1 Cu2 34.33(6) 6_657 6_657 ?
O209 Tb1 Cu2 118.69(6) . 6_657 ?
O209 Tb1 Cu2 34.33(6) . . ?
O209 Tb1 O105 79.43(8) . . ?
O209 Tb1 O105 74.93(8) . 6_657 ?
O209 Tb1 O105 79.43(8) 6_657 6_657 ?
O209 Tb1 O105 74.93(8) 6_657 . ?
O209 Tb1 O109 112.88(8) . 6_657 ?
O209 Tb1 O109 132.59(8) . . ?
O209 Tb1 O109 132.59(8) 6_657 6_657 ?
O209 Tb1 O109 112.88(8) 6_657 . ?
O209 Tb1 O204 67.68(8) . . ?
O209 Tb1 O204 67.69(8) 6_657 6_657 ?
O209 Tb1 O204 147.33(8) 6_657 . ?
O209 Tb1 O204 147.33(8) . 6_657 ?
O209 Tb1 O209 84.42(12) 6_657 . ?
O104 Cu1 Tb1 127.69(7) . . ?
O105 Cu1 Tb1 47.89(7) . . ?
O105 Cu1 O104 85.97(10) . . ?
O105 Cu1 O109 86.20(10) . . ?
O105 Cu1 N101 87.76(11) . . ?
O105 Cu1 N102 172.13(11) . . ?
O109 Cu1 Tb1 50.40(7) . . ?
O109 Cu1 O104 115.65(10) . . ?
O109 Cu1 N101 169.09(12) . . ?
O109 Cu1 N102 86.82(11) . . ?
N101 Cu1 Tb1 119.34(9) . . ?
N101 Cu1 O104 72.90(11) . . ?
N102 Cu1 Tb1 124.33(9) . . ?
N102 Cu1 O104 100.34(11) . . ?
N102 Cu1 N101 98.55(12) . . ?
O204 Cu2 Tb1 44.89(7) . . ?
O204 Cu2 N201 87.66(11) . . ?
O204 Cu2 N202 172.07(11) . . ?
O209 Cu2 Tb1 43.41(7) . . ?
O209 Cu2 O204 85.98(10) . . ?
O209 Cu2 N201 172.81(12) . . ?
O209 Cu2 N202 87.00(11) . . ?
N201 Cu2 Tb1 129.53(9) . . ?
N201 Cu2 N202 99.55(12) . . ?
N202 Cu2 Tb1 129.15(9) . . ?
Cu1 O104 H104 136.9(19) . . ?
C104 O104 Cu1 102.4(2) . . ?
C104 O104 H104 106.1(16) . . ?
Cu1 O105 Tb1 96.06(10) . . ?
C105 O105 Tb1 130.2(2) . . ?
C105 O105 Cu1 108.1(2) . . ?
C106 O106 H106 109.5 . . ?
Cu1 O109 Tb1 92.91(9) . . ?
C109 O109 Tb1 132.4(2) . . ?
C109 O109 Cu1 110.18(19) . . ?
C110 O110 H110 109.5 . . ?
C111 O111 H111 109.5 . . ?
Cu2 O204 Tb1 100.10(10) . . ?
C204 O204 Tb1 146.8(2) . . ?
C204 O204 Cu2 109.5(2) . . ?
C205 O205 H205 109.5 . . ?
C206 O206 H206 109.5 . . ?
Cu2 O209 Tb1 102.27(10) . . ?
C209 O209 Tb1 145.2(2) . . ?
C209 O209 Cu2 112.0(2) . . ?
C210 O210 H210 109.5 . . ?
C211 O211 H211 109.5 . . ?
Cu1 N101 H101 106.9 . . ?
C102 N101 Cu1 119.1(2) . . ?
C102 N101 H101 106.9 . . ?
C102 N101 C103 115.9(3) . . ?
C103 N101 Cu1 100.3(2) . . ?
C103 N101 H101 106.9 . . ?
Cu1 N102 H102 105.1 . . ?
C107 N102 Cu1 115.2(2) . . ?
C107 N102 H102 105.1 . . ?
C107 N102 C108 117.8(3) . . ?
C108 N102 Cu1 107.4(2) . . ?
C108 N102 H102 105.1 . . ?
Cu2 N201 H201 105.6 . . ?
C202 N201 Cu2 115.5(2) . . ?
C202 N201 H201 105.6 . . ?
C202 N201 C203 116.9(3) . . ?
C203 N201 Cu2 106.6(2) . . ?
C203 N201 H201 105.6 . . ?
Cu2 N202 H202 104.9 . . ?
C207 N202 Cu2 118.1(2) . . ?
C207 N202 H202 104.9 . . ?
C207 N202 C208 115.3(3) . . ?
C208 N202 Cu2 107.5(2) . . ?
C208 N202 H202 104.9 . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.6 . . ?
C102 C101 H10B 108.6 . . ?
C102 C101 C107 114.8(3) . . ?
C107 C101 H10A 108.6 . . ?
C107 C101 H10B 108.6 . . ?
N101 C102 C101 112.7(3) . . ?
N101 C102 H10C 109.0 . . ?
N101 C102 H10D 109.0 . . ?
C101 C102 H10C 109.0 . . ?
C101 C102 H10D 109.0 . . ?
H10C C102 H10D 107.8 . . ?
N101 C103 C104 108.8(3) . . ?
N101 C103 C105 103.1(3) . . ?
N101 C103 C106 115.3(3) . . ?
C105 C103 C104 111.8(3) . . ?
C106 C103 C104 106.5(3) . . ?
C106 C103 C105 111.3(3) . . ?
O104 C104 C103 111.4(3) . . ?
O104 C104 H10E 109.4 . . ?
O104 C104 H10F 109.4 . . ?
C103 C104 H10E 109.4 . . ?
C103 C104 H10F 109.4 . . ?
H10E C104 H10F 108.0 . . ?
O105 C105 C103 110.9(3) . . ?
O105 C105 H10G 109.5 . . ?
O105 C105 H10H 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 108.0 . . ?
O106 C106 C103 116.4(3) . . ?
O106 C106 H10I 108.2 . . ?
O106 C106 H10J 108.2 . . ?
C103 C106 H10I 108.2 . . ?
C103 C106 H10J 108.2 . . ?
H10I C106 H10J 107.3 . . ?
N102 C107 C101 110.2(3) . . ?
N102 C107 H10K 109.6 . . ?
N102 C107 H10L 109.6 . . ?
C101 C107 H10K 109.6 . . ?
C101 C107 H10L 109.6 . . ?
H10K C107 H10L 108.1 . . ?
N102 C108 C109 104.5(3) . . ?
N102 C108 C110 109.9(3) . . ?
N102 C108 C111 110.0(3) . . ?
C110 C108 C109 111.4(3) . . ?
C110 C108 C111 111.8(3) . . ?
C111 C108 C109 109.0(3) . . ?
O109 C109 C108 111.8(3) . . ?
O109 C109 H10M 109.3 . . ?
O109 C109 H10N 109.3 . . ?
C108 C109 H10M 109.3 . . ?
C108 C109 H10N 109.3 . . ?
H10M C109 H10N 107.9 . . ?
O110 C110 C108 106.3(3) . . ?
O110 C110 H11A 110.5 . . ?
O110 C110 H11B 110.5 . . ?
C108 C110 H11A 110.5 . . ?
C108 C110 H11B 110.5 . . ?
H11A C110 H11B 108.7 . . ?
O111 C111 C108 111.1(3) . . ?
O111 C111 H11C 109.4 . . ?
O111 C111 H11D 109.4 . . ?
C108 C111 H11C 109.4 . . ?
C108 C111 H11D 109.4 . . ?
H11C C111 H11D 108.0 . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.7 . . ?
C202 C201 H20B 108.7 . . ?
C202 C201 C207 114.2(3) . . ?
C207 C201 H20A 108.7 . . ?
C207 C201 H20B 108.7 . . ?
N201 C202 C201 111.4(3) . . ?
N201 C202 H20C 109.4 . . ?
N201 C202 H20D 109.4 . . ?
C201 C202 H20C 109.4 . . ?
C201 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?
N201 C203 C204 105.2(3) . . ?
N201 C203 C205 111.1(3) . . ?
N201 C203 C206 112.1(3) . . ?
C205 C203 C204 111.2(3) . . ?
C206 C203 C204 109.9(3) . . ?
C206 C203 C205 107.4(3) . . ?
O204 C204 C203 113.1(3) . . ?
O204 C204 H20E 109.0 . . ?
O204 C204 H20F 109.0 . . ?
C203 C204 H20E 109.0 . . ?
C203 C204 H20F 109.0 . . ?
H20E C204 H20F 107.8 . . ?
O205 C205 C203 113.5(3) . . ?
O205 C205 H20G 108.9 . . ?
O205 C205 H20H 108.9 . . ?
C203 C205 H20G 108.9 . . ?
C203 C205 H20H 108.9 . . ?
H20G C205 H20H 107.7 . . ?
O206 C206 C203 112.0(3) . . ?
O206 C206 H20I 109.2 . . ?
O206 C206 H20J 109.2 . . ?
C203 C206 H20I 109.2 . . ?
C203 C206 H20J 109.2 . . ?
H20I C206 H20J 107.9 . . ?
N202 C207 C201 112.1(3) . . ?
N202 C207 H20K 109.2 . . ?
N202 C207 H20L 109.2 . . ?
C201 C207 H20K 109.2 . . ?
C201 C207 H20L 109.2 . . ?
H20K C207 H20L 107.9 . . ?
N202 C208 C209 105.8(3) . . ?
N202 C208 C210 110.6(3) . . ?
N202 C208 C211 111.3(3) . . ?
C210 C208 C209 109.4(3) . . ?
C211 C208 C209 110.8(3) . . ?
C211 C208 C210 108.9(3) . . ?
O209 C209 C208 111.8(3) . . ?
O209 C209 H20M 109.3 . . ?
O209 C209 H20N 109.3 . . ?
C208 C209 H20M 109.3 . . ?
C208 C209 H20N 109.3 . . ?
H20M C209 H20N 107.9 . . ?
O210 C210 C208 111.0(3) . . ?
O210 C210 H21A 109.4 . . ?
O210 C210 H21B 109.4 . . ?
C208 C210 H21A 109.4 . . ?
C208 C210 H21B 109.4 . . ?
H21A C210 H21B 108.0 . . ?
O211 C211 C208 114.5(3) . . ?
O211 C211 H21C 108.6 . . ?
O211 C211 H21D 108.6 . . ?
C208 C211 H21C 108.6 . . ?
C208 C211 H21D 108.6 . . ?
H21C C211 H21D 107.6 . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O8 H8 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 Cl2 O1 107.2(7) . . ?
O3 Cl2 O1 111.7(5) . . ?
O3 Cl2 O2 112.5(6) . . ?
O4 Cl2 O1 107.9(5) . . ?
O4 Cl2 O2 108.5(7) . . ?
O4 Cl2 O3 108.8(4) . . ?
C6 O6 H6 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O105 C105 C103 144.6(2) . . . . ?
Tb1 O109 C109 C108 -143.3(2) . . . . ?
Tb1 O204 C204 C203 -122.8(3) . . . . ?
Tb1 O209 C209 C208 139.9(3) . . . . ?
Cu1 O104 C104 C103 14.3(3) . . . . ?
Cu1 O105 C105 C103 29.6(3) . . . . ?
Cu1 O109 C109 C108 -29.2(3) . . . . ?
Cu1 N101 C102 C101 -41.7(4) . . . . ?
Cu1 N101 C103 C104 -67.1(3) . . . . ?
Cu1 N101 C103 C105 51.8(3) . . . . ?
Cu1 N101 C103 C106 173.4(3) . . . . ?
Cu1 N102 C107 C101 58.4(4) . . . . ?
Cu1 N102 C108 C109 -41.3(3) . . . . ?
Cu1 N102 C108 C110 78.4(3) . . . . ?
Cu1 N102 C108 C111 -158.1(2) . . . . ?
Cu2 O204 C204 C203 29.0(3) . . . . ?
Cu2 O209 C209 C208 -29.7(3) . . . . ?
Cu2 N201 C202 C201 -54.2(4) . . . . ?
Cu2 N201 C203 C204 39.1(3) . . . . ?
Cu2 N201 C203 C205 -81.3(3) . . . . ?
Cu2 N201 C203 C206 158.5(3) . . . . ?
Cu2 N202 C207 C201 45.5(4) . . . . ?
Cu2 N202 C208 C209 -35.8(3) . . . . ?
Cu2 N202 C208 C210 -154.2(2) . . . . ?
Cu2 N202 C208 C211 84.6(3) . . . . ?
N101 C103 C104 O104 29.9(4) . . . . ?
N101 C103 C105 O105 -56.8(4) . . . . ?
N101 C103 C106 O106 -79.1(5) . . . . ?
N102 C108 C109 O109 46.8(4) . . . . ?
N102 C108 C110 O110 178.2(3) . . . . ?
N102 C108 C111 O111 48.6(4) . . . . ?
N201 C203 C204 O204 -46.1(4) . . . . ?
N201 C203 C205 O205 52.4(4) . . . . ?
N201 C203 C206 O206 -59.3(4) . . . . ?
N202 C208 C209 O209 43.6(4) . . . . ?
N202 C208 C210 O210 44.9(4) . . . . ?
N202 C208 C211 O211 -48.5(4) . . . . ?
C102 N101 C103 C104 62.6(4) . . . . ?
C102 N101 C103 C105 -178.5(3) . . . . ?
C102 N101 C103 C106 -56.9(4) . . . . ?
C102 C101 C107 N102 -76.7(4) . . . . ?
C103 N101 C102 C101 -161.7(3) . . . . ?
C104 C103 C105 O105 60.0(4) . . . . ?
C104 C103 C106 O106 160.2(4) . . . . ?
C105 C103 C104 O104 -83.4(4) . . . . ?
C105 C103 C106 O106 38.0(5) . . . . ?
C106 C103 C104 O104 154.8(3) . . . . ?
C106 C103 C105 O105 178.9(3) . . . . ?
C107 N102 C108 C109 -173.3(3) . . . . ?
C107 N102 C108 C110 -53.6(4) . . . . ?
C107 N102 C108 C111 69.9(4) . . . . ?
C107 C101 C102 N101 66.7(4) . . . . ?
C108 N102 C107 C101 -173.1(3) . . . . ?
C109 C108 C110 O110 -66.4(4) . . . . ?
C109 C108 C111 O111 -65.5(4) . . . . ?
C110 C108 C109 O109 -71.8(4) . . . . ?
C110 C108 C111 O111 171.0(3) . . . . ?
C111 C108 C109 O109 164.4(3) . . . . ?
C111 C108 C110 O110 55.8(4) . . . . ?
C202 N201 C203 C204 170.0(3) . . . . ?
C202 N201 C203 C205 49.6(4) . . . . ?
C202 N201 C203 C206 -70.6(4) . . . . ?
C202 C201 C207 N202 -69.9(4) . . . . ?
C203 N201 C202 C201 179.2(3) . . . . ?
C204 C203 C205 O205 -64.4(4) . . . . ?
C204 C203 C206 O206 57.3(4) . . . . ?
C205 C203 C204 O204 74.2(4) . . . . ?
C205 C203 C206 O206 178.4(3) . . . . ?
C206 C203 C204 O204 -167.0(3) . . . . ?
C206 C203 C205 O205 175.3(3) . . . . ?
C207 N202 C208 C209 -169.8(3) . . . . ?
C207 N202 C208 C210 71.8(4) . . . . ?
C207 N202 C208 C211 -49.4(4) . . . . ?
C207 C201 C202 N201 75.6(4) . . . . ?
C208 N202 C207 C201 174.4(3) . . . . ?
C209 C208 C210 O210 -71.3(4) . . . . ?
C209 C208 C211 O211 68.9(4) . . . . ?
C210 C208 C209 O209 162.7(3) . . . . ?
C210 C208 C211 O211 -170.7(3) . . . . ?
C211 C208 C209 O209 -77.2(4) . . . . ?
C211 C208 C210 O210 167.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4LaCu4
_database_code_depnum_ccdc_archive 'CCDC 1988777'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
#cu4la_cu
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

# start Validation Reply Form

_vrf_PLAT315_cu4la_cu            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C7S Check 
RESPONSE: Carbon atoms are from disordered MeOH molecules. No hydrogen atoms
located or placed in calculated positions for the MeOH molecules but included
in unit cell contents and all values derived from them.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H96 Cu4 La N8 O24, 2(Cl), 2(C0.5 Cl0.5 O2.5), 3(C O), 2(C H4 O)'
_chemical_formula_sum            'C50 H120 Cl3 Cu4 La N8 O34'
_chemical_formula_weight         1876.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
La La -1.4094 9.0376 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.5448(19)
_cell_length_b                   11.0401(3)
_cell_length_c                   25.2051(15)
_cell_angle_alpha                90
_cell_angle_beta                 125.674(9)
_cell_angle_gamma                90
_cell_volume                     7356.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      73.5590
_cell_measurement_theta_min      4.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.460
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42t (Rigaku Oxford Diffraction, 2015)
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            purple
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
21 0 -7 0.0311
-21 0 7 0.0311
-2 -7 4 0.0406
2 7 -4 0.0506
13 1 -16 0.0056
-13 -1 16 0.0056

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  42.00   1.00    7.50    --  -38.50   0.00 120.00  117
  2  ω    -13.00  30.00   1.00    7.50    --  -38.50  38.00 -30.00   43
  3  ω     39.00  76.00   1.00    7.50    --   43.39-125.00  90.00   37
  4  ω     76.00 177.00   1.00   30.00    --  105.79  77.00  60.00  101
  5  ω     34.00 135.00   1.00   30.00    --  105.79 -77.00 -30.00  101
  6  ω     26.00 108.00   1.00   30.00    --  105.79 -94.00-180.00   82
  7  ω     36.00 118.00   1.00   30.00    --  105.79 -45.00 150.00   82
;
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6141
_reflns_number_total             6449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.075
_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)+(0.0686P)²+2.2297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O204-H204
 0.85 with sigma of 0.01
 O4-C7S
 1.43 with sigma of 0.02
 Cl2-O3 = Cl2-O1 = Cl2-O2 = Cl2-O4
 1.414 with sigma of 0.02
 C204-H204
 1.903621 with sigma of 0.02
 Cu2-H204
 3.150348 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1SA)=1-FVAR(1)
 Sof(O1S)=FVAR(1)
 Fixed Sof: Cl2(0.5) O2(0.5) O3(0.5) O4(0.5) O5S(0.5) C6S(0.5) C7S(0.5)
5.a Ternary CH refined with riding coordinates:
 N31(H31), N35(H35), N101(H101), N102(H102)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,
 H10H), C106(H10I,H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B),
 C201(H20A,H20B), C202(H20C,H20D), C204(H20E,H20F), C205(H20G,H20H), C206(H20I,
 H20J), C207(H20K,H20L), C209(H20M,H20N), C210(H21A,H21B), C211(H21C,H21D)
5.c Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC)
5.d Idealised tetrahedral OH refined as rotating group:
 O105(H105), O106(H106), O110(H110), O111(H111), O206(H206), O210(H210),
 O211(H211), O3S(H3S)
;
_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
La1 La 0.5000 0.26535(2) 0.7500 0.01339(10) Uani 1 2 d S T P . .
Cu1 Cu 0.37608(2) 0.19305(5) 0.66759(2) 0.01732(13) Uani 1 1 d . . . . .
Cu2 Cu 0.46954(2) 0.34843(5) 0.60485(2) 0.01767(14) Uani 1 1 d D . . . .
O104 O 0.41239(8) 0.3329(2) 0.66810(12) 0.0192(5) Uani 1 1 d . . . . .
O105 O 0.38909(10) 0.3793(3) 0.76310(13) 0.0292(6) Uani 1 1 d . . . . .
H105 H 0.4179 0.4010 0.7777 0.044 Uiso 1 1 calc GR . . . .
O106 O 0.27600(10) 0.4996(3) 0.53300(13) 0.0312(6) Uani 1 1 d . . . . .
H106 H 0.2480 0.4680 0.5136 0.047 Uiso 1 1 calc GR . . . .
O109 O 0.43824(8) 0.1042(2) 0.70993(12) 0.0184(5) Uani 1 1 d . . . . .
O110 O 0.34737(11) -0.2008(3) 0.63103(15) 0.0337(7) Uani 1 1 d . . . . .
H110 H 0.3691 -0.2200 0.6257 0.051 Uiso 1 1 calc GR . . . .
O111 O 0.40871(10) 0.1018(3) 0.80305(14) 0.0297(6) Uani 1 1 d . . . . .
H111 H 0.4359 0.1249 0.8115 0.045 Uiso 1 1 calc GR . . . .
O204 O 0.50776(11) 0.2919(3) 0.55121(14) 0.0296(6) Uani 1 1 d D . . . .
H204 H 0.5370(9) 0.297(3) 0.558(2) 0.044 Uiso 1 1 d DR . . . .
O205 O 0.49542(9) 0.1962(2) 0.65091(12) 0.0212(5) Uani 1 1 d . . . . .
O206 O 0.38542(13) -0.0319(3) 0.4990(2) 0.0496(9) Uani 1 1 d . . . . .
H206 H 0.3631 0.0125 0.4936 0.074 Uiso 1 1 calc GR . . . .
O209 O 0.51365(9) 0.4294(2) 0.68871(12) 0.0198(5) Uani 1 1 d . . . . .
O210 O 0.55992(13) 0.6964(3) 0.64854(18) 0.0432(8) Uani 1 1 d . . . . .
H210 H 0.5886 0.6750 0.6622 0.065 Uiso 1 1 calc GR . . . .
O211 O 0.41356(12) 0.7186(3) 0.60331(17) 0.0401(8) Uani 1 1 d . . . . .
H211 H 0.3885 0.7090 0.5658 0.060 Uiso 1 1 calc GR . . . .
N31 N 0.41755(12) 0.2511(3) 0.52563(16) 0.0214(7) Uani 1 1 d . . . . .
H31 H 0.3910 0.2296 0.5311 0.026 Uiso 1 1 calc R . . . .
N35 N 0.44287(11) 0.5126(3) 0.56794(14) 0.0201(6) Uani 1 1 d . . . . .
H35 H 0.4147 0.5248 0.5715 0.024 Uiso 1 1 calc R . . . .
N101 N 0.31604(11) 0.3014(3) 0.62928(15) 0.0202(6) Uani 1 1 d . . . . .
H101 H 0.2977 0.2940 0.5818 0.024 Uiso 1 1 calc R . . . .
N102 N 0.34465(11) 0.0373(3) 0.66696(16) 0.0222(6) Uani 1 1 d . . . . .
H102 H 0.3315 0.0010 0.6244 0.027 Uiso 1 1 calc R . . . .
C18 C 0.40151(14) -0.0219(4) 0.78483(19) 0.0250(8) Uani 1 1 d . . . . .
H18A H 0.3755 -0.0547 0.7882 0.030 Uiso 1 1 calc R . . . .
H18B H 0.4326 -0.0654 0.8157 0.030 Uiso 1 1 calc R . . . .
C101 C 0.26164(13) 0.1362(4) 0.6234(2) 0.0275(8) Uani 1 1 d . . . . .
H10A H 0.2307 0.1246 0.6202 0.033 Uiso 1 1 calc R . . . .
H10B H 0.2538 0.1227 0.5804 0.033 Uiso 1 1 calc R . . . .
C102 C 0.27915(15) 0.2667(3) 0.6435(2) 0.0250(8) Uani 1 1 d . . . . .
H10C H 0.2501 0.3203 0.6201 0.030 Uiso 1 1 calc R . . . .
H10D H 0.2948 0.2759 0.6899 0.030 Uiso 1 1 calc R . . . .
C103 C 0.33547(12) 0.4278(3) 0.64521(18) 0.0215(7) Uani 1 1 d . . . . .
C104 C 0.37881(13) 0.4306(4) 0.63704(18) 0.0230(7) Uani 1 1 d . . . . .
H10E H 0.3646 0.4290 0.5909 0.028 Uiso 1 1 calc R . . . .
H10F H 0.3974 0.5059 0.6550 0.028 Uiso 1 1 calc R . . . .
C105 C 0.35425(13) 0.4616(4) 0.71495(19) 0.0262(8) Uani 1 1 d . . . . .
H10G H 0.3699 0.5409 0.7252 0.031 Uiso 1 1 calc R . . . .
H10H H 0.3253 0.4675 0.7167 0.031 Uiso 1 1 calc R . . . .
C106 C 0.29473(13) 0.5198(4) 0.5992(2) 0.0269(8) Uani 1 1 d . . . . .
H10I H 0.2670 0.5147 0.6034 0.032 Uiso 1 1 calc R . . . .
H10J H 0.3088 0.6009 0.6119 0.032 Uiso 1 1 calc R . . . .
C107 C 0.30011(14) 0.0424(4) 0.6701(2) 0.0279(8) Uani 1 1 d . . . . .
H10K H 0.3117 0.0620 0.7143 0.034 Uiso 1 1 calc R . . . .
H10L H 0.2841 -0.0366 0.6592 0.034 Uiso 1 1 calc R . . . .
C108 C 0.38644(13) -0.0461(3) 0.71577(18) 0.0215(7) Uani 1 1 d . . . . .
C109 C 0.43066(13) -0.0193(3) 0.71118(19) 0.0214(7) Uani 1 1 d . . . . .
H10M H 0.4613 -0.0553 0.7483 0.026 Uiso 1 1 calc R . . . .
H10N H 0.4238 -0.0563 0.6719 0.026 Uiso 1 1 calc R . . . .
C110 C 0.37037(15) -0.1786(4) 0.6980(2) 0.0277(8) Uani 1 1 d . . . . .
H11A H 0.3998 -0.2303 0.7240 0.033 Uiso 1 1 calc R . . . .
H11B H 0.3468 -0.1988 0.7084 0.033 Uiso 1 1 calc R . . . .
C201 C 0.37662(14) 0.4364(4) 0.45820(18) 0.0259(8) Uani 1 1 d . . . . .
H20A H 0.3555 0.4632 0.4131 0.031 Uiso 1 1 calc R . . . .
H20B H 0.3562 0.4391 0.4748 0.031 Uiso 1 1 calc R . . . .
C202 C 0.39195(14) 0.3054(4) 0.45962(18) 0.0256(8) Uani 1 1 d . . . . .
H20C H 0.3621 0.2582 0.4286 0.031 Uiso 1 1 calc R . . . .
H20D H 0.4145 0.3022 0.4463 0.031 Uiso 1 1 calc R . . . .
C203 C 0.44709(14) 0.1379(4) 0.53711(18) 0.0230(8) Uani 1 1 d . . . . .
C204 C 0.49100(15) 0.1691(4) 0.5317(2) 0.0278(8) Uani 1 1 d D . . . .
H20E H 0.5191 0.1145 0.5592 0.033 Uiso 1 1 calc R . . . .
H20F H 0.4798 0.1577 0.4870 0.033 Uiso 1 1 calc R . . . .
C205 C 0.46724(14) 0.1004(4) 0.60683(18) 0.0242(8) Uani 1 1 d . . . . .
H20G H 0.4392 0.0796 0.6087 0.029 Uiso 1 1 calc R . . . .
H20H H 0.4886 0.0294 0.6193 0.029 Uiso 1 1 calc R . . . .
C206 C 0.41727(17) 0.0343(4) 0.4890(2) 0.0334(9) Uani 1 1 d . . . . .
H20I H 0.3968 0.0678 0.4452 0.040 Uiso 1 1 calc R . . . .
H20J H 0.4412 -0.0215 0.4910 0.040 Uiso 1 1 calc R . . . .
C207 C 0.42002(14) 0.5250(4) 0.49710(17) 0.0242(8) Uani 1 1 d . . . . .
H20K H 0.4455 0.5093 0.4894 0.029 Uiso 1 1 calc R . . . .
H20L H 0.4077 0.6071 0.4830 0.029 Uiso 1 1 calc R . . . .
C208 C 0.48227(13) 0.6031(3) 0.61423(17) 0.0202(7) Uani 1 1 d . . . . .
C209 C 0.50221(13) 0.5549(4) 0.68229(17) 0.0208(7) Uani 1 1 d . . . . .
H20M H 0.5325 0.5994 0.7148 0.025 Uiso 1 1 calc R . . . .
H20N H 0.4770 0.5688 0.6906 0.025 Uiso 1 1 calc R . . . .
C210 C 0.52459(14) 0.6073(4) 0.60467(18) 0.0259(8) Uani 1 1 d . . . . .
H21A H 0.5409 0.5288 0.6141 0.031 Uiso 1 1 calc R . . . .
H21B H 0.5110 0.6288 0.5600 0.031 Uiso 1 1 calc R . . . .
C211 C 0.45771(18) 0.7279(4) 0.6035(2) 0.0310(9) Uani 1 1 d . . . . .
H21C H 0.4819 0.7827 0.6379 0.037 Uiso 1 1 calc R . . . .
H21D H 0.4483 0.7611 0.5621 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 0.32132(3) 0.14356(10) 0.52265(5) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28998(8) 0.3322(3) 0.26570(10) 0.0450(6) Uani 0.5 1 d D U . A 1
O1 O 0.33865(16) 0.3330(6) 0.3040(2) 0.0734(14) Uani 1 1 d D U . . .
O2 O 0.2738(3) 0.3114(10) 0.2013(3) 0.059(2) Uani 0.5 1 d D U . A 1
O3 O 0.2726(6) 0.4483(12) 0.2727(7) 0.109(4) Uani 0.5 1 d D U . A 1
O4 O 0.2682(5) 0.2521(12) 0.2859(6) 0.102(4) Uani 0.5 1 d D U . A 1
O5S O 0.2578(4) 0.5097(12) 0.2426(6) 0.087(3) Uiso 0.5 1 d . . . B 2
C6S C 0.2148(7) 0.4860(19) 0.1775(10) 0.097(5) Uiso 0.5 1 d . . . B 2
C7S C 0.3033(6) 0.2170(14) 0.2866(8) 0.071(4) Uiso 0.5 1 d D . . A 2
O1S O 0.32351(12) 0.6466(3) 0.49511(17) 0.0367(11) Uani 0.881(9) 1 d . . . C 1
O1SA O 0.2544(11) 0.667(3) 0.4462(14) 0.045(9) Uiso 0.119(9) 1 d . . . C 2
C2S C 0.2923(2) 0.7477(5) 0.4608(3) 0.0450(12) Uani 1 1 d . . . . .
O3S O 0.60684(13) 0.3293(5) 0.62979(18) 0.0568(11) Uani 1 1 d . . . . .
H3S H 0.6135 0.3487 0.6654 0.085 Uiso 1 1 calc GR . . . .
C4S C 0.6444(2) 0.2537(7) 0.6387(3) 0.070(2) Uani 1 1 d . . . . .
H4SA H 0.6336 0.2191 0.5976 0.105 Uiso 1 1 calc GR . . . .
H4SB H 0.6506 0.1901 0.6686 0.105 Uiso 1 1 calc GR . . . .
H4SC H 0.6748 0.2995 0.6563 0.105 Uiso 1 1 calc GR . . . .


_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
La1 Cu1 3.3831(6) . ?
La1 Cu1 3.3830(6) 2_656 ?
La1 Cu2 3.3134(5) . ?
La1 Cu2 3.3134(6) 2_656 ?
La1 O104 2.466(2) 2_656 ?
La1 O104 2.466(2) . ?
La1 O109 2.420(2) 2_656 ?
La1 O109 2.420(2) . ?
La1 O205 2.532(3) . ?
La1 O205 2.532(3) 2_656 ?
La1 O209 2.581(2) 2_656 ?
La1 O209 2.581(2) . ?
Cu1 O104 1.940(3) . ?
Cu1 O109 1.917(2) . ?
Cu1 N101 1.995(3) . ?
Cu1 N102 1.996(3) . ?
Cu2 O204 2.393(3) . ?
Cu2 O205 1.934(3) . ?
Cu2 O209 1.946(3) . ?
Cu2 N31 2.016(3) . ?
Cu2 N35 1.991(3) . ?
O104 C104 1.405(4) . ?
O105 H105 0.8200 . ?
O105 C105 1.407(5) . ?
O106 H106 0.8200 . ?
O106 C106 1.422(5) . ?
O109 C109 1.389(4) . ?
O110 H110 0.8200 . ?
O110 C110 1.413(5) . ?
O111 H111 0.8200 . ?
O111 C18 1.417(5) . ?
O204 H204 0.865(9) . ?
O204 C204 1.436(5) . ?
O205 C205 1.416(5) . ?
O206 H206 0.8200 . ?
O206 C206 1.406(6) . ?
O209 C209 1.419(5) . ?
O210 H210 0.8200 . ?
O210 C210 1.424(5) . ?
O211 H211 0.8200 . ?
O211 C211 1.438(6) . ?
N31 H31 0.9800 . ?
N31 C202 1.485(5) . ?
N31 C203 1.499(5) . ?
N35 H35 0.9800 . ?
N35 C207 1.487(5) . ?
N35 C208 1.503(5) . ?
N101 H101 0.9800 . ?
N101 C102 1.490(5) . ?
N101 C103 1.487(5) . ?
N102 H102 0.9800 . ?
N102 C107 1.498(5) . ?
N102 C108 1.503(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C108 1.531(5) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.523(5) . ?
C101 C107 1.518(5) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.540(5) . ?
C103 C105 1.533(5) . ?
C103 C106 1.530(5) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 C109 1.539(5) . ?
C108 C110 1.530(5) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.524(6) . ?
C201 C207 1.516(5) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 C204 1.551(5) . ?
C203 C205 1.531(5) . ?
C203 C206 1.532(6) . ?
C204 H20E 0.9700 . ?
C204 H20F 0.9700 . ?
C205 H20G 0.9700 . ?
C205 H20H 0.9700 . ?
C206 H20I 0.9700 . ?
C206 H20J 0.9700 . ?
C207 H20K 0.9700 . ?
C207 H20L 0.9700 . ?
C208 C209 1.533(5) . ?
C208 C210 1.531(5) . ?
C208 C211 1.536(5) . ?
C209 H20M 0.9700 . ?
C209 H20N 0.9700 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
Cl2 O1 1.287(5) . ?
Cl2 O2 1.401(7) . ?
Cl2 O3 1.452(12) . ?
Cl2 O4 1.401(9) . ?
O1 C7S 1.602(17) . ?
O5S C6S 1.43(2) . ?
O1S C2S 1.414(6) . ?
O1SA C2S 1.38(3) . ?
O3S H3S 0.8200 . ?
O3S C4S 1.384(8) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 La1 Cu1 152.71(2) 2_656 . ?
Cu2 La1 Cu1 84.575(16) . . ?
Cu2 La1 Cu1 84.574(16) 2_656 2_656 ?
Cu2 La1 Cu1 103.010(15) 2_656 . ?
Cu2 La1 Cu1 103.014(15) . 2_656 ?
Cu2 La1 Cu2 147.86(2) . 2_656 ?
O104 La1 Cu1 34.43(6) . . ?
O104 La1 Cu1 34.43(6) 2_656 2_656 ?
O104 La1 Cu1 165.37(6) 2_656 . ?
O104 La1 Cu1 165.38(6) . 2_656 ?
O104 La1 Cu2 107.21(6) 2_656 . ?
O104 La1 Cu2 107.20(6) . 2_656 ?
O104 La1 Cu2 62.40(6) 2_656 2_656 ?
O104 La1 Cu2 62.40(6) . . ?
O104 La1 O104 144.78(12) 2_656 . ?
O104 La1 O205 83.76(8) . . ?
O104 La1 O205 83.76(8) 2_656 2_656 ?
O104 La1 O205 106.92(8) . 2_656 ?
O104 La1 O205 106.93(8) 2_656 . ?
O104 La1 O209 76.72(8) 2_656 . ?
O104 La1 O209 78.77(8) 2_656 2_656 ?
O104 La1 O209 78.77(8) . . ?
O104 La1 O209 76.72(8) . 2_656 ?
O109 La1 Cu1 33.68(6) . . ?
O109 La1 Cu1 119.03(6) . 2_656 ?
O109 La1 Cu1 119.04(6) 2_656 . ?
O109 La1 Cu1 33.68(6) 2_656 2_656 ?
O109 La1 Cu2 95.85(6) 2_656 2_656 ?
O109 La1 Cu2 107.77(6) 2_656 . ?
O109 La1 Cu2 107.76(6) . 2_656 ?
O109 La1 Cu2 95.85(6) . . ?
O109 La1 O104 66.40(8) . . ?
O109 La1 O104 147.68(8) . 2_656 ?
O109 La1 O104 147.68(8) 2_656 . ?
O109 La1 O104 66.40(8) 2_656 2_656 ?
O109 La1 O109 85.37(11) 2_656 . ?
O109 La1 O205 79.04(8) . . ?
O109 La1 O205 75.33(8) 2_656 . ?
O109 La1 O205 75.33(8) . 2_656 ?
O109 La1 O205 79.04(8) 2_656 2_656 ?
O109 La1 O209 131.06(8) 2_656 2_656 ?
O109 La1 O209 111.99(8) 2_656 . ?
O109 La1 O209 111.99(8) . 2_656 ?
O109 La1 O209 131.06(8) . . ?
O205 La1 Cu1 84.14(6) 2_656 . ?
O205 La1 Cu1 87.70(6) . . ?
O205 La1 Cu1 87.70(6) 2_656 2_656 ?
O205 La1 Cu1 84.14(6) . 2_656 ?
O205 La1 Cu2 35.57(6) 2_656 2_656 ?
O205 La1 Cu2 35.57(6) . . ?
O205 La1 Cu2 168.64(6) . 2_656 ?
O205 La1 Cu2 168.63(6) 2_656 . ?
O205 La1 O205 144.90(12) . 2_656 ?
O205 La1 O209 63.44(8) 2_656 2_656 ?
O205 La1 O209 63.43(8) . . ?
O205 La1 O209 150.49(8) . 2_656 ?
O205 La1 O209 150.50(8) 2_656 . ?
O209 La1 Cu1 88.48(5) . 2_656 ?
O209 La1 Cu1 110.95(5) . . ?
O209 La1 Cu1 110.95(5) 2_656 2_656 ?
O209 La1 Cu1 88.48(5) 2_656 . ?
O209 La1 Cu2 114.93(6) . 2_656 ?
O209 La1 Cu2 35.91(5) 2_656 2_656 ?
O209 La1 Cu2 114.93(6) 2_656 . ?
O209 La1 Cu2 35.91(6) . . ?
O209 La1 O209 90.90(12) 2_656 . ?
O104 Cu1 La1 45.95(7) . . ?
O104 Cu1 N101 86.95(11) . . ?
O104 Cu1 N102 173.28(12) . . ?
O109 Cu1 La1 44.43(7) . . ?
O109 Cu1 O104 87.87(10) . . ?
O109 Cu1 N101 173.64(12) . . ?
O109 Cu1 N102 86.16(11) . . ?
N101 Cu1 La1 129.50(9) . . ?
N101 Cu1 N102 99.20(12) . . ?
N102 Cu1 La1 129.05(9) . . ?
O204 Cu2 La1 129.21(7) . . ?
O205 Cu2 La1 49.58(8) . . ?
O205 Cu2 O204 85.67(11) . . ?
O205 Cu2 O209 87.71(11) . . ?
O205 Cu2 N31 87.22(12) . . ?
O205 Cu2 N35 172.00(12) . . ?
O209 Cu2 La1 51.08(7) . . ?
O209 Cu2 O204 115.86(10) . . ?
O209 Cu2 N31 169.08(12) . . ?
O209 Cu2 N35 86.21(11) . . ?
N31 Cu2 La1 118.95(10) . . ?
N31 Cu2 O204 73.37(12) . . ?
N35 Cu2 La1 122.43(9) . . ?
N35 Cu2 O204 101.67(12) . . ?
N35 Cu2 N31 97.88(12) . . ?
Cu1 O104 La1 99.62(10) . . ?
C104 O104 La1 147.4(2) . . ?
C104 O104 Cu1 109.6(2) . . ?
C105 O105 H105 109.5 . . ?
C106 O106 H106 109.5 . . ?
Cu1 O109 La1 101.89(10) . . ?
C109 O109 La1 145.8(2) . . ?
C109 O109 Cu1 111.8(2) . . ?
C110 O110 H110 109.5 . . ?
C18 O111 H111 109.5 . . ?
Cu2 O204 H204 138(2) . . ?
C204 O204 Cu2 102.7(2) . . ?
C204 O204 H204 106.6(17) . . ?
Cu2 O205 La1 94.85(10) . . ?
C205 O205 La1 129.6(2) . . ?
C205 O205 Cu2 108.8(2) . . ?
C206 O206 H206 109.5 . . ?
Cu2 O209 La1 93.01(9) . . ?
C209 O209 La1 128.9(2) . . ?
C209 O209 Cu2 110.3(2) . . ?
C210 O210 H210 109.5 . . ?
C211 O211 H211 109.5 . . ?
Cu2 N31 H31 106.8 . . ?
C202 N31 Cu2 119.6(2) . . ?
C202 N31 H31 106.8 . . ?
C202 N31 C203 115.5(3) . . ?
C203 N31 Cu2 100.4(2) . . ?
C203 N31 H31 106.8 . . ?
Cu2 N35 H35 104.9 . . ?
C207 N35 Cu2 114.9(2) . . ?
C207 N35 H35 104.9 . . ?
C207 N35 C208 118.3(3) . . ?
C208 N35 Cu2 107.5(2) . . ?
C208 N35 H35 104.9 . . ?
Cu1 N101 H101 105.6 . . ?
C102 N101 Cu1 115.4(2) . . ?
C102 N101 H101 105.6 . . ?
C103 N101 Cu1 106.8(2) . . ?
C103 N101 H101 105.6 . . ?
C103 N101 C102 116.9(3) . . ?
Cu1 N102 H102 104.8 . . ?
C107 N102 Cu1 118.3(2) . . ?
C107 N102 H102 104.8 . . ?
C107 N102 C108 114.9(3) . . ?
C108 N102 Cu1 107.8(2) . . ?
C108 N102 H102 104.8 . . ?
O111 C18 H18A 108.6 . . ?
O111 C18 H18B 108.6 . . ?
O111 C18 C108 114.8(3) . . ?
H18A C18 H18B 107.6 . . ?
C108 C18 H18A 108.6 . . ?
C108 C18 H18B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C102 C101 H10A 108.7 . . ?
C102 C101 H10B 108.7 . . ?
C107 C101 H10A 108.7 . . ?
C107 C101 H10B 108.7 . . ?
C107 C101 C102 114.1(3) . . ?
N101 C102 C101 111.2(3) . . ?
N101 C102 H10C 109.4 . . ?
N101 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N101 C103 C104 105.2(3) . . ?
N101 C103 C105 111.1(3) . . ?
N101 C103 C106 112.0(3) . . ?
C105 C103 C104 111.4(3) . . ?
C106 C103 C104 110.0(3) . . ?
C106 C103 C105 107.3(3) . . ?
O104 C104 C103 112.7(3) . . ?
O104 C104 H10E 109.1 . . ?
O104 C104 H10F 109.1 . . ?
C103 C104 H10E 109.1 . . ?
C103 C104 H10F 109.1 . . ?
H10E C104 H10F 107.8 . . ?
O105 C105 C103 114.5(3) . . ?
O105 C105 H10G 108.6 . . ?
O105 C105 H10H 108.6 . . ?
C103 C105 H10G 108.6 . . ?
C103 C105 H10H 108.6 . . ?
H10G C105 H10H 107.6 . . ?
O106 C106 C103 111.9(3) . . ?
O106 C106 H10I 109.2 . . ?
O106 C106 H10J 109.2 . . ?
C103 C106 H10I 109.2 . . ?
C103 C106 H10J 109.2 . . ?
H10I C106 H10J 107.9 . . ?
N102 C107 C101 111.8(3) . . ?
N102 C107 H10K 109.3 . . ?
N102 C107 H10L 109.3 . . ?
C101 C107 H10K 109.3 . . ?
C101 C107 H10L 109.3 . . ?
H10K C107 H10L 107.9 . . ?
N102 C108 C18 111.2(3) . . ?
N102 C108 C109 105.1(3) . . ?
N102 C108 C110 110.8(3) . . ?
C18 C108 C109 111.0(3) . . ?
C110 C108 C18 109.1(3) . . ?
C110 C108 C109 109.7(3) . . ?
O109 C109 C108 112.1(3) . . ?
O109 C109 H10M 109.2 . . ?
O109 C109 H10N 109.2 . . ?
C108 C109 H10M 109.2 . . ?
C108 C109 H10N 109.2 . . ?
H10M C109 H10N 107.9 . . ?
O110 C110 C108 111.6(3) . . ?
O110 C110 H11A 109.3 . . ?
O110 C110 H11B 109.3 . . ?
C108 C110 H11A 109.3 . . ?
C108 C110 H11B 109.3 . . ?
H11A C110 H11B 108.0 . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 H20A 108.4 . . ?
C202 C201 H20B 108.4 . . ?
C207 C201 H20A 108.4 . . ?
C207 C201 H20B 108.4 . . ?
C207 C201 C202 115.4(3) . . ?
N31 C202 C201 111.8(3) . . ?
N31 C202 H20C 109.3 . . ?
N31 C202 H20D 109.3 . . ?
C201 C202 H20C 109.3 . . ?
C201 C202 H20D 109.3 . . ?
H20C C202 H20D 107.9 . . ?
N31 C203 C204 108.5(3) . . ?
N31 C203 C205 104.1(3) . . ?
N31 C203 C206 115.5(3) . . ?
C205 C203 C204 111.1(3) . . ?
C205 C203 C206 110.9(3) . . ?
C206 C203 C204 106.7(3) . . ?
O204 C204 C203 111.5(3) . . ?
O204 C204 H20E 109.3 . . ?
O204 C204 H20F 109.3 . . ?
C203 C204 H20E 109.3 . . ?
C203 C204 H20F 109.3 . . ?
H20E C204 H20F 108.0 . . ?
O205 C205 C203 110.3(3) . . ?
O205 C205 H20G 109.6 . . ?
O205 C205 H20H 109.6 . . ?
C203 C205 H20G 109.6 . . ?
C203 C205 H20H 109.6 . . ?
H20G C205 H20H 108.1 . . ?
O206 C206 C203 116.1(3) . . ?
O206 C206 H20I 108.3 . . ?
O206 C206 H20J 108.3 . . ?
C203 C206 H20I 108.3 . . ?
C203 C206 H20J 108.3 . . ?
H20I C206 H20J 107.4 . . ?
N35 C207 C201 110.0(3) . . ?
N35 C207 H20K 109.7 . . ?
N35 C207 H20L 109.7 . . ?
C201 C207 H20K 109.7 . . ?
C201 C207 H20L 109.7 . . ?
H20K C207 H20L 108.2 . . ?
N35 C208 C209 104.5(3) . . ?
N35 C208 C210 109.7(3) . . ?
N35 C208 C211 109.8(3) . . ?
C209 C208 C211 110.3(3) . . ?
C210 C208 C209 110.7(3) . . ?
C210 C208 C211 111.6(3) . . ?
O209 C209 C208 112.2(3) . . ?
O209 C209 H20M 109.2 . . ?
O209 C209 H20N 109.2 . . ?
C208 C209 H20M 109.2 . . ?
C208 C209 H20N 109.2 . . ?
H20M C209 H20N 107.9 . . ?
O210 C210 C208 107.0(3) . . ?
O210 C210 H21A 110.3 . . ?
O210 C210 H21B 110.3 . . ?
C208 C210 H21A 110.3 . . ?
C208 C210 H21B 110.3 . . ?
H21A C210 H21B 108.6 . . ?
O211 C211 C208 110.6(3) . . ?
O211 C211 H21C 109.5 . . ?
O211 C211 H21D 109.5 . . ?
C208 C211 H21C 109.5 . . ?
C208 C211 H21D 109.5 . . ?
H21C C211 H21D 108.1 . . ?
O1 Cl2 O2 109.8(4) . . ?
O1 Cl2 O3 107.4(7) . . ?
O1 Cl2 O4 113.2(6) . . ?
O2 Cl2 O3 112.0(7) . . ?
O4 Cl2 O2 112.8(6) . . ?
O4 Cl2 O3 101.4(8) . . ?
C4S O3S H3S 109.5 . . ?
O3S C4S H4SA 109.5 . . ?
O3S C4S H4SB 109.5 . . ?
O3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O104 C104 C103 -121.4(4) . . . . ?
La1 O109 C109 C108 137.6(3) . . . . ?
La1 O205 C205 C203 142.0(2) . . . . ?
La1 O209 C209 C208 -142.0(2) . . . . ?
Cu1 O104 C104 C103 30.9(3) . . . . ?
Cu1 O109 C109 C108 -32.0(4) . . . . ?
Cu1 N101 C102 C101 -54.5(4) . . . . ?
Cu1 N101 C103 C104 39.4(3) . . . . ?
Cu1 N101 C103 C105 -81.2(3) . . . . ?
Cu1 N101 C103 C106 158.9(3) . . . . ?
Cu1 N102 C107 C101 45.8(4) . . . . ?
Cu1 N102 C108 C18 84.0(3) . . . . ?
Cu1 N102 C108 C109 -36.1(3) . . . . ?
Cu1 N102 C108 C110 -154.5(3) . . . . ?
Cu2 O204 C204 C203 14.0(3) . . . . ?
Cu2 O205 C205 C203 28.5(3) . . . . ?
Cu2 O209 C209 C208 -30.3(3) . . . . ?
Cu2 N31 C202 C201 -42.9(4) . . . . ?
Cu2 N31 C203 C204 -66.4(3) . . . . ?
Cu2 N31 C203 C205 52.0(3) . . . . ?
Cu2 N31 C203 C206 173.8(3) . . . . ?
Cu2 N35 C207 C201 58.8(3) . . . . ?
Cu2 N35 C208 C209 -40.8(3) . . . . ?
Cu2 N35 C208 C210 78.0(3) . . . . ?
Cu2 N35 C208 C211 -159.0(3) . . . . ?
O111 C18 C108 N102 -47.1(4) . . . . ?
O111 C18 C108 C109 69.5(4) . . . . ?
O111 C18 C108 C110 -169.5(3) . . . . ?
N31 C203 C204 O204 30.0(4) . . . . ?
N31 C203 C205 O205 -56.1(4) . . . . ?
N31 C203 C206 O206 -77.3(5) . . . . ?
N35 C208 C209 O209 47.4(4) . . . . ?
N35 C208 C210 O210 178.6(3) . . . . ?
N35 C208 C211 O211 49.8(4) . . . . ?
N101 C103 C104 O104 -47.6(4) . . . . ?
N101 C103 C105 O105 52.2(4) . . . . ?
N101 C103 C106 O106 -60.2(4) . . . . ?
N102 C108 C109 O109 45.2(4) . . . . ?
N102 C108 C110 O110 46.6(4) . . . . ?
C18 C108 C109 O109 -75.0(4) . . . . ?
C18 C108 C110 O110 169.2(3) . . . . ?
C102 N101 C103 C104 170.4(3) . . . . ?
C102 N101 C103 C105 49.7(4) . . . . ?
C102 N101 C103 C106 -70.2(4) . . . . ?
C102 C101 C107 N102 -70.4(5) . . . . ?
C103 N101 C102 C101 178.7(3) . . . . ?
C104 C103 C105 O105 -64.7(4) . . . . ?
C104 C103 C106 O106 56.4(4) . . . . ?
C105 C103 C104 O104 72.9(4) . . . . ?
C105 C103 C106 O106 177.7(3) . . . . ?
C106 C103 C104 O104 -168.4(3) . . . . ?
C106 C103 C105 O105 174.9(3) . . . . ?
C107 N102 C108 C18 -50.3(4) . . . . ?
C107 N102 C108 C109 -170.5(3) . . . . ?
C107 N102 C108 C110 71.1(4) . . . . ?
C107 C101 C102 N101 76.3(4) . . . . ?
C108 N102 C107 C101 175.1(3) . . . . ?
C109 C108 C110 O110 -69.0(4) . . . . ?
C110 C108 C109 O109 164.3(3) . . . . ?
C202 N31 C203 C204 63.6(4) . . . . ?
C202 N31 C203 C205 -178.0(3) . . . . ?
C202 N31 C203 C206 -56.2(4) . . . . ?
C202 C201 C207 N35 -77.1(4) . . . . ?
C203 N31 C202 C201 -162.9(3) . . . . ?
C204 C203 C205 O205 60.5(4) . . . . ?
C204 C203 C206 O206 162.0(4) . . . . ?
C205 C203 C204 O204 -83.9(4) . . . . ?
C205 C203 C206 O206 40.8(5) . . . . ?
C206 C203 C204 O204 155.1(3) . . . . ?
C206 C203 C205 O205 179.1(3) . . . . ?
C207 N35 C208 C209 -172.9(3) . . . . ?
C207 N35 C208 C210 -54.2(4) . . . . ?
C207 N35 C208 C211 68.8(4) . . . . ?
C207 C201 C202 N31 67.2(4) . . . . ?
C208 N35 C207 C201 -172.5(3) . . . . ?
C209 C208 C210 O210 -66.6(4) . . . . ?
C209 C208 C211 O211 -64.8(4) . . . . ?
C210 C208 C209 O209 -70.7(4) . . . . ?
C210 C208 C211 O211 171.7(3) . . . . ?
C211 C208 C209 O209 165.3(3) . . . . ?
C211 C208 C210 O210 56.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-01-22
_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
;
####################################################################### 
# 
# 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_3DyCu4
_database_code_depnum_ccdc_archive 'CCDC 1988776'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
#mo_mjh81297sev_0m-copy
_audit_creation_date             2020-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT315_mo_mjh81297sev_0m-copy 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C8 Check 
RESPONSE: These atoms are part of partially occupied MeOH molecules, one of which
overlaps with a ClO4
anion, shared O atom. The H-atoms could not be located and have not been included in the
model but are in the unit cell contents and all values derived from them.
;
_vrf_PLAT417_mo_mjh81297sev_0m-copy 
;
PROBLEM: Short Inter D-H..H-D       H111     ..H210     .       2.06 Ang.  
RESPONSE: Both hydrogen atoms form hydrogen bonds and are correctly positioned
and are just adjacent to one another.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H96 Cu4 Dy N8 O24, 2(Cl), Cl O4, 6(C H4 O)'
_chemical_formula_sum            'C50 H120 Cl3 Cu4 Dy N8 O34'
_chemical_formula_weight         1900.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.254(4)
_cell_length_b                   11.0373(12)
_cell_length_c                   25.039(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.646(4)
_cell_angle_gamma                90
_cell_volume                     7243.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9130.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8089
_reflns_number_total             8960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+68.7297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O4, O5}
3. Restrained distances
 O5-C5
 1.43 with sigma of 0.02
 O106-C106
 1.43 with sigma of 0.02
 O104-H104
 0.85 with sigma of 0.01
 O11B-C110 = O110-C110
 1.43 with sigma of 0.02
 C104-H104
 1.914362 with sigma of 0.02
 Cu1-H104
 3.184872 with sigma of 0.02
 Cl2-O4 \\sim Cl2-O1 \\sim Cl2-O3 \\sim Cl2-O2
 with sigma of 0.02
 O11B-C110 \\sim O110-C110
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O5)
5. Rigid body (RIGU) restrains
 Dy1, Cu1, Cu2, O104, O105, O106, O109, O110, O111, O204, O205, O206, O209,
 O210, O211, N101, N102, N201, N202, C101, C102, C103, C104, C105, C106, C107,
 C108, C109, C110, C111, C201, C202, C203, C204, C205, C206, C207, C208, C209,
 C210, C211, Cl1, Cl2, O1, O2, O3, O4, O8, C8, O6, C6, O7, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O11B)=Sof(H11B)=Sof(H11D)=Sof(H11E)=1-FVAR(1)
 Sof(O110)=Sof(H110)=Sof(H11A)=Sof(H11C)=FVAR(1)
 Fixed Sof: Cl2(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) C5(0.5) O1AA(0.2)
 O2AA(0.15) O8(0.65) O6(0.5) C6(0.5)
7.a Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201), N202(H202)
7.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C106(H10I,
 H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11D,H11E), C110(H11A,H11C),
 C111(H11F,H11G), C201(H20A,H20B), C202(H20C,H20D), C204(H20E,H20F), C205(H20G,
 H20H), C206(H20I,H20J), C207(H20K,H20L), C209(H20M,H20N), C210(H21A,H21B),
 C211(H21C,H21D)
7.c Tetrahedral OH refined with riding coordinates:
 O11B(H11B)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
7.e Idealised tetrahedral OH refined as rotating group:
 O106(H106), O110(H110), O111(H111), O205(H205), O206(H206), O210(H210),
 O211(H211), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.500000 0.76493(2) 0.750000 0.01310(7) Uani 1 2 d S TU P . .
Cu1 Cu 0.46739(2) 0.84994(4) 0.60669(2) 0.01738(10) Uani 1 1 d D U . . .
Cu2 Cu 0.37844(2) 0.69473(4) 0.67134(2) 0.01683(10) Uani 1 1 d . U . . .
O11B O 0.5347(9) 0.9715(14) 0.5975(12) 0.052(7) Uiso 0.172(9) 1 d D . . A 2
H11B H 0.547045 0.934388 0.632037 0.079 Uiso 0.172(9) 1 calc R . . A 2
O104 O 0.50807(13) 0.7918(3) 0.55416(17) 0.0370(8) Uani 1 1 d D U . . .
H104 H 0.5376(10) 0.796(3) 0.561(2) 0.056 Uiso 1 1 d DR . . . .
O105 O 0.49349(10) 0.7002(2) 0.65348(13) 0.0192(5) Uani 1 1 d . U . . .
O106 O 0.3852(2) 0.4669(5) 0.5025(3) 0.0774(16) Uani 1 1 d D U . . .
H106 H 0.364205 0.511520 0.500881 0.116 Uiso 1 1 calc GR . . . .
O109 O 0.51192(10) 0.9279(2) 0.69149(12) 0.0191(5) Uani 1 1 d . U . . .
O110 O 0.56218(15) 1.1937(4) 0.6513(2) 0.0332(11) Uani 0.828(9) 1 d D U . A 1
H110 H 0.590536 1.178876 0.660373 0.050 Uiso 0.828(9) 1 calc GR . . A 1
O111 O 0.41585(14) 1.2253(4) 0.60411(18) 0.0435(9) Uani 1 1 d . U . . .
H111 H 0.390837 1.234354 0.566078 0.065 Uiso 1 1 calc GR . . . .
O204 O 0.41586(9) 0.8314(2) 0.67267(13) 0.0179(5) Uani 1 1 d . U . . .
O205 O 0.39151(11) 0.8797(3) 0.76693(14) 0.0277(6) Uani 1 1 d . U . . .
H205 H 0.419835 0.891809 0.775351 0.041 Uiso 1 1 calc GR . . . .
O206 O 0.27927(11) 0.9995(3) 0.53530(15) 0.0321(7) Uani 1 1 d . U . . .
H206 H 0.252688 0.960504 0.517058 0.048 Uiso 1 1 calc GR . . . .
O209 O 0.44142(10) 0.6095(2) 0.71407(13) 0.0184(5) Uani 1 1 d . U . . .
O210 O 0.35052(13) 0.3030(3) 0.63418(17) 0.0356(7) Uani 1 1 d . U . . .
H210 H 0.372609 0.291834 0.628101 0.053 Uiso 1 1 calc GR . . . .
O211 O 0.41102(12) 0.6057(3) 0.80692(15) 0.0289(6) Uani 1 1 d . U . . .
H211 H 0.437745 0.629008 0.813402 0.043 Uiso 1 1 calc GR . . . .
N101 N 0.41622(13) 0.7527(3) 0.52664(16) 0.0209(6) Uani 1 1 d . U . . .
H101 H 0.388683 0.731699 0.530767 0.025 Uiso 1 1 calc R . . . .
N102 N 0.44286(12) 1.0141(3) 0.56944(15) 0.0190(6) Uani 1 1 d . U . . .
H102 H 0.414591 1.030017 0.572865 0.023 Uiso 1 1 calc R . . . .
N201 N 0.31833(12) 0.8025(3) 0.63207(17) 0.0217(7) Uani 1 1 d . U . . .
H201 H 0.300363 0.794962 0.584417 0.026 Uiso 1 1 calc R . . . .
N202 N 0.34715(12) 0.5389(3) 0.67026(17) 0.0216(7) Uani 1 1 d . U . . .
H202 H 0.334428 0.502510 0.627595 0.026 Uiso 1 1 calc R . . . .
C101 C 0.37634(16) 0.9382(4) 0.45848(19) 0.0273(9) Uani 1 1 d . U . . .
H10A H 0.355092 0.941727 0.474199 0.033 Uiso 1 1 calc R . . . .
H10B H 0.355736 0.964677 0.413015 0.033 Uiso 1 1 calc R . . . .
C102 C 0.39188(16) 0.8083(4) 0.46092(19) 0.0265(8) Uani 1 1 d . U . . .
H10C H 0.361941 0.761458 0.428856 0.032 Uiso 1 1 calc R . . . .
H10D H 0.415502 0.804961 0.448865 0.032 Uiso 1 1 calc R . . . .
C103 C 0.44603(16) 0.6387(4) 0.5392(2) 0.0248(8) Uani 1 1 d . U . . .
C104 C 0.49061(18) 0.6676(4) 0.5341(2) 0.0304(9) Uani 1 1 d D U . . .
H10E H 0.518649 0.612297 0.561847 0.037 Uiso 1 1 calc R . . . .
H10F H 0.479420 0.655931 0.489091 0.037 Uiso 1 1 calc R . . . .
C105 C 0.46527(16) 0.6013(4) 0.60938(19) 0.0236(8) Uani 1 1 d . U . . .
H10G H 0.436553 0.581063 0.610569 0.028 Uiso 1 1 calc R . . . .
H10H H 0.486991 0.530468 0.622777 0.028 Uiso 1 1 calc R . . . .
C106 C 0.4159(2) 0.5345(5) 0.4914(2) 0.0415(12) Uani 1 1 d D U . . .
H10I H 0.394485 0.567852 0.447355 0.050 Uiso 1 1 calc R . . . .
H10J H 0.440011 0.479927 0.492562 0.050 Uiso 1 1 calc R . . . .
C107 C 0.42049(16) 1.0266(4) 0.49851(18) 0.0247(8) Uani 1 1 d . U . . .
H10K H 0.446419 1.010384 0.491271 0.030 Uiso 1 1 calc R . . . .
H10L H 0.408389 1.108842 0.484357 0.030 Uiso 1 1 calc R . . . .
C108 C 0.48379(14) 1.1008(3) 0.61611(18) 0.0187(7) Uani 1 1 d . U . . .
C109 C 0.50290(14) 1.0547(3) 0.68481(17) 0.0186(7) Uani 1 1 d . U . . .
H10M H 0.534264 1.096446 0.717502 0.022 Uiso 1 1 calc R . . . .
H10N H 0.477770 1.073703 0.693111 0.022 Uiso 1 1 calc R . . . .
C110 C 0.52628(15) 1.1010(4) 0.6068(2) 0.0259(8) Uani 1 1 d D U . . .
H11D H 0.516541 1.148742 0.568625 0.031 Uiso 0.172(9) 1 calc R . . A 2
H11E H 0.557207 1.135064 0.645110 0.031 Uiso 0.172(9) 1 calc R . . A 2
H11A H 0.542769 1.022376 0.617694 0.031 Uiso 0.828(9) 1 calc R . . A 1
H11C H 0.512947 1.120230 0.561680 0.031 Uiso 0.828(9) 1 calc R . . A 1
C111 C 0.46112(19) 1.2290(4) 0.6063(2) 0.0311(9) Uani 1 1 d . U . . .
H11F H 0.486134 1.280916 0.642202 0.037 Uiso 1 1 calc R . . . .
H11G H 0.453231 1.263188 0.565700 0.037 Uiso 1 1 calc R . . . .
C201 C 0.26324(16) 0.6380(4) 0.6253(2) 0.0307(9) Uani 1 1 d . U . . .
H20A H 0.231906 0.626509 0.621767 0.037 Uiso 1 1 calc R . . . .
H20B H 0.255564 0.624116 0.582138 0.037 Uiso 1 1 calc R . . . .
C202 C 0.28053(15) 0.7682(4) 0.6450(2) 0.0260(8) Uani 1 1 d . U . . .
H20C H 0.251214 0.821600 0.620629 0.031 Uiso 1 1 calc R . . . .
H20D H 0.295599 0.778347 0.691453 0.031 Uiso 1 1 calc R . . . .
C203 C 0.33829(14) 0.9288(4) 0.64838(19) 0.0206(7) Uani 1 1 d . U . . .
C204 C 0.38303(14) 0.9316(4) 0.64234(19) 0.0209(7) Uani 1 1 d . U . . .
H20E H 0.369659 0.932932 0.596180 0.025 Uiso 1 1 calc R . . . .
H20F H 0.402399 1.005524 0.662250 0.025 Uiso 1 1 calc R . . . .
C205 C 0.35616(15) 0.9628(4) 0.7183(2) 0.0256(8) Uani 1 1 d . U . . .
H20G H 0.371742 1.042476 0.728915 0.031 Uiso 1 1 calc R . . . .
H20H H 0.326628 0.967568 0.719411 0.031 Uiso 1 1 calc R . . . .
C206 C 0.29787(15) 1.0216(4) 0.6017(2) 0.0273(9) Uani 1 1 d . U . . .
H20I H 0.269686 1.018371 0.605567 0.033 Uiso 1 1 calc R . . . .
H20J H 0.312482 1.102224 0.614180 0.033 Uiso 1 1 calc R . . . .
C207 C 0.30169(16) 0.5442(4) 0.6723(2) 0.0293(9) Uani 1 1 d . U . . .
H20K H 0.312871 0.563465 0.716627 0.035 Uiso 1 1 calc R . . . .
H20L H 0.285446 0.465247 0.661029 0.035 Uiso 1 1 calc R . . . .
C208 C 0.38937(15) 0.4578(4) 0.7196(2) 0.0224(8) Uani 1 1 d . U . . .
C209 C 0.43470(15) 0.4847(3) 0.7167(2) 0.0205(7) Uani 1 1 d . U . . .
H20M H 0.465495 0.450677 0.755229 0.025 Uiso 1 1 calc R . . . .
H20N H 0.429066 0.445985 0.678207 0.025 Uiso 1 1 calc R . . . .
C210 C 0.37387(17) 0.3243(4) 0.7019(2) 0.0273(8) Uani 1 1 d . U . . .
H21A H 0.403868 0.273417 0.727779 0.033 Uiso 1 1 calc R . . . .
H21B H 0.350312 0.302637 0.712488 0.033 Uiso 1 1 calc R . . . .
C211 C 0.40325(16) 0.4817(4) 0.7885(2) 0.0267(8) Uani 1 1 d . U . . .
H21C H 0.376162 0.450403 0.790710 0.032 Uiso 1 1 calc R . . . .
H21D H 0.434110 0.437213 0.820208 0.032 Uiso 1 1 calc R . . . .
Cl1 Cl 0.31938(4) 0.64192(12) 0.52252(6) 0.0373(3) Uani 1 1 d . U . . .
Cl2 Cl 0.29093(10) 0.8236(3) 0.26683(13) 0.0527(8) Uani 0.5 1 d D U . B 1
O1 O 0.2760(7) 0.7318(13) 0.2890(8) 0.117(5) Uiso 0.5 1 d D U . B 1
O2 O 0.2752(8) 0.9340(15) 0.2768(11) 0.151(7) Uiso 0.5 1 d D U . B 1
O3 O 0.2749(3) 0.8069(11) 0.2025(4) 0.063(3) Uani 0.5 1 d D U . B 1
O4 O 0.33844(19) 0.8299(6) 0.3047(2) 0.0786(17) Uani 0.5 1 d D U . B 1
O5 O 0.33844(19) 0.8299(6) 0.3047(2) 0.0786(17) Uani 0.5 1 d D . . C 2
C5 C 0.3042(7) 0.7153(16) 0.2893(10) 0.084(5) Uiso 0.5 1 d D . . C 2
O1AA O 0.2574(6) 1.1748(16) 0.4481(8) 0.035(4) Uiso 0.2 1 d . . . . .
O2AA O 0.3327(11) 1.339(3) 0.4877(14) 0.054(7) Uiso 0.15 1 d . . . . .
O8 O 0.32486(18) 1.1504(5) 0.4960(2) 0.0309(10) Uani 0.65 1 d . U . . .
C8 C 0.2921(3) 1.2496(7) 0.4605(4) 0.069(2) Uani 1 1 d . U . . .
O6 O 0.2567(7) 1.0025(18) 0.7424(9) 0.130(6) Uiso 0.5 1 d . U . D 2
C6 C 0.2072(15) 1.008(4) 0.6709(19) 0.187(14) Uiso 0.5 1 d . U . D 2
O7 O 0.3907(2) 0.8220(6) 0.8696(2) 0.0757(16) Uani 1 1 d . U . . .
H7 H 0.385166 0.834605 0.833650 0.114 Uiso 1 1 calc GR . . . .
C7 C 0.3540(4) 0.7493(11) 0.8620(5) 0.107(4) Uani 1 1 d . U . . .
H7A H 0.325559 0.747537 0.816503 0.160 Uiso 1 1 calc GR . . . .
H7B H 0.343093 0.779809 0.887809 0.160 Uiso 1 1 calc GR . . . .
H7C H 0.367300 0.668823 0.876243 0.160 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cu1 3.2347(6) 2_656 ?
Dy1 Cu1 3.2347(6) . ?
Dy1 Cu2 3.2941(6) . ?
Dy1 Cu2 3.2941(6) 2_656 ?
Dy1 O105 2.409(3) 2_656 ?
Dy1 O105 2.409(3) . ?
Dy1 O109 2.487(3) 2_656 ?
Dy1 O109 2.487(3) . ?
Dy1 O204 2.351(2) . ?
Dy1 O204 2.351(2) 2_656 ?
Dy1 O209 2.311(3) 2_656 ?
Dy1 O209 2.311(3) . ?
Cu1 O104 2.424(3) . ?
Cu1 O105 1.914(3) . ?
Cu1 O109 1.938(3) . ?
Cu1 N101 2.009(3) . ?
Cu1 N102 1.979(3) . ?
Cu2 O204 1.920(3) . ?
Cu2 O209 1.903(3) . ?
Cu2 N201 1.979(3) . ?
Cu2 N202 1.986(3) . ?
O11B H11B 0.8200 . ?
O11B C110 1.498(13) . ?
O104 H104 0.867(9) . ?
O104 C104 1.456(6) . ?
O105 C105 1.437(5) . ?
O106 H106 0.8200 . ?
O106 C106 1.391(7) . ?
O109 C109 1.419(5) . ?
O110 H110 0.8200 . ?
O110 C110 1.457(5) . ?
O111 H111 0.8200 . ?
O111 C111 1.429(6) . ?
O204 C204 1.409(4) . ?
O205 H205 0.8200 . ?
O205 C205 1.416(5) . ?
O206 H206 0.8200 . ?
O206 C206 1.421(5) . ?
O209 C209 1.402(5) . ?
O210 H210 0.8200 . ?
O210 C210 1.417(5) . ?
O211 H211 0.8200 . ?
O211 C211 1.419(5) . ?
N101 H101 0.9800 . ?
N101 C102 1.481(5) . ?
N101 C103 1.502(5) . ?
N102 H102 0.9800 . ?
N102 C107 1.483(5) . ?
N102 C108 1.492(5) . ?
N201 H201 0.9800 . ?
N201 C202 1.482(5) . ?
N201 C203 1.490(5) . ?
N202 H202 0.9800 . ?
N202 C207 1.498(5) . ?
N202 C208 1.491(5) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.509(6) . ?
C101 C107 1.523(6) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.549(6) . ?
C103 C105 1.541(5) . ?
C103 C106 1.530(6) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 C109 1.537(5) . ?
C108 C110 1.518(5) . ?
C108 C111 1.545(6) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11C 0.9700 . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.517(6) . ?
C201 C207 1.515(6) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 C204 1.536(5) . ?
C203 C205 1.537(5) . ?
C203 C206 1.529(5) . ?
C204 H20E 0.9700 . ?
C204 H20F 0.9700 . ?
C205 H20G 0.9700 . ?
C205 H20H 0.9700 . ?
C206 H20I 0.9700 . ?
C206 H20J 0.9700 . ?
C207 H20K 0.9700 . ?
C207 H20L 0.9700 . ?
C208 C209 1.534(5) . ?
C208 C210 1.536(6) . ?
C208 C211 1.533(6) . ?
C209 H20M 0.9700 . ?
C209 H20N 0.9700 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
Cl2 O1 1.371(12) . ?
Cl2 O2 1.397(14) . ?
Cl2 O3 1.388(7) . ?
Cl2 O4 1.248(5) . ?
O5 C5 1.573(15) . ?
O1AA O8 1.791(18) . ?
O1AA C8 1.275(18) . ?
O2AA C8 1.45(3) . ?
O8 C8 1.418(8) . ?
O6 C6 1.56(4) . ?
O7 H7 0.8200 . ?
O7 C7 1.349(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Dy1 Cu1 146.278(19) . 2_656 ?
Cu1 Dy1 Cu2 84.300(13) . . ?
Cu1 Dy1 Cu2 84.301(12) 2_656 2_656 ?
Cu1 Dy1 Cu2 103.635(12) 2_656 . ?
Cu1 Dy1 Cu2 103.636(12) . 2_656 ?
Cu2 Dy1 Cu2 152.793(18) 2_656 . ?
O105 Dy1 Cu1 168.74(6) 2_656 . ?
O105 Dy1 Cu1 36.04(7) . . ?
O105 Dy1 Cu1 168.74(6) . 2_656 ?
O105 Dy1 Cu1 36.04(7) 2_656 2_656 ?
O105 Dy1 Cu2 84.69(6) 2_656 . ?
O105 Dy1 Cu2 84.69(6) . 2_656 ?
O105 Dy1 Cu2 87.30(6) . . ?
O105 Dy1 Cu2 87.30(6) 2_656 2_656 ?
O105 Dy1 O105 145.47(13) . 2_656 ?
O105 Dy1 O109 64.96(9) 2_656 2_656 ?
O105 Dy1 O109 64.96(9) . . ?
O105 Dy1 O109 148.48(9) 2_656 . ?
O105 Dy1 O109 148.48(9) . 2_656 ?
O109 Dy1 Cu1 112.44(6) 2_656 . ?
O109 Dy1 Cu1 36.75(6) 2_656 2_656 ?
O109 Dy1 Cu1 36.75(6) . . ?
O109 Dy1 Cu1 112.44(6) . 2_656 ?
O109 Dy1 Cu2 110.89(6) 2_656 2_656 ?
O109 Dy1 Cu2 89.06(6) 2_656 . ?
O109 Dy1 Cu2 110.89(6) . . ?
O109 Dy1 Cu2 89.06(6) . 2_656 ?
O109 Dy1 O109 87.37(13) 2_656 . ?
O204 Dy1 Cu1 61.50(7) . . ?
O204 Dy1 Cu1 107.23(7) . 2_656 ?
O204 Dy1 Cu1 107.22(7) 2_656 . ?
O204 Dy1 Cu1 61.50(7) 2_656 2_656 ?
O204 Dy1 Cu2 165.06(7) . 2_656 ?
O204 Dy1 Cu2 34.97(7) 2_656 2_656 ?
O204 Dy1 Cu2 34.97(7) . . ?
O204 Dy1 Cu2 165.07(7) 2_656 . ?
O204 Dy1 O105 83.25(9) . . ?
O204 Dy1 O105 107.62(9) 2_656 . ?
O204 Dy1 O105 107.62(9) . 2_656 ?
O204 Dy1 O105 83.25(9) 2_656 2_656 ?
O204 Dy1 O109 76.05(9) 2_656 . ?
O204 Dy1 O109 77.86(9) 2_656 2_656 ?
O204 Dy1 O109 77.86(9) . . ?
O204 Dy1 O109 76.05(9) . 2_656 ?
O204 Dy1 O204 143.64(13) 2_656 . ?
O209 Dy1 Cu1 96.89(7) . . ?
O209 Dy1 Cu1 96.89(7) 2_656 2_656 ?
O209 Dy1 Cu1 108.10(6) 2_656 . ?
O209 Dy1 Cu1 108.10(6) . 2_656 ?
O209 Dy1 Cu2 34.36(6) . . ?
O209 Dy1 Cu2 34.35(6) 2_656 2_656 ?
O209 Dy1 Cu2 118.45(7) . 2_656 ?
O209 Dy1 Cu2 118.45(7) 2_656 . ?
O209 Dy1 O105 75.15(9) 2_656 . ?
O209 Dy1 O105 75.15(9) . 2_656 ?
O209 Dy1 O105 79.38(9) 2_656 2_656 ?
O209 Dy1 O105 79.38(9) . . ?
O209 Dy1 O109 113.21(9) 2_656 . ?
O209 Dy1 O109 132.80(9) . . ?
O209 Dy1 O109 132.80(9) 2_656 2_656 ?
O209 Dy1 O109 113.21(9) . 2_656 ?
O209 Dy1 O204 67.76(9) 2_656 2_656 ?
O209 Dy1 O204 147.32(9) . 2_656 ?
O209 Dy1 O204 67.76(9) . . ?
O209 Dy1 O204 147.32(9) 2_656 . ?
O209 Dy1 O209 84.15(13) . 2_656 ?
O104 Cu1 Dy1 126.61(9) . . ?
O105 Cu1 Dy1 47.77(8) . . ?
O105 Cu1 O104 85.38(12) . . ?
O105 Cu1 O109 86.11(11) . . ?
O105 Cu1 N101 87.81(13) . . ?
O105 Cu1 N102 172.41(12) . . ?
O109 Cu1 Dy1 50.16(8) . . ?
O109 Cu1 O104 114.96(12) . . ?
O109 Cu1 N101 169.53(13) . . ?
O109 Cu1 N102 86.98(12) . . ?
N101 Cu1 Dy1 119.92(10) . . ?
N101 Cu1 O104 72.96(13) . . ?
N102 Cu1 Dy1 124.78(9) . . ?
N102 Cu1 O104 100.41(13) . . ?
N102 Cu1 N101 98.54(13) . . ?
O204 Cu2 Dy1 44.58(7) . . ?
O204 Cu2 N201 87.74(12) . . ?
O204 Cu2 N202 171.80(13) . . ?
O209 Cu2 Dy1 43.25(8) . . ?
O209 Cu2 O204 85.65(11) . . ?
O209 Cu2 N201 172.60(13) . . ?
O209 Cu2 N202 86.98(13) . . ?
N201 Cu2 Dy1 129.47(10) . . ?
N201 Cu2 N202 99.81(14) . . ?
N202 Cu2 Dy1 129.06(10) . . ?
C110 O11B H11B 109.5 . . ?
Cu1 O104 H104 140(2) . . ?
C104 O104 Cu1 102.4(2) . . ?
C104 O104 H104 106.3(18) . . ?
Cu1 O105 Dy1 96.19(11) . . ?
C105 O105 Dy1 129.9(2) . . ?
C105 O105 Cu1 109.2(2) . . ?
C106 O106 H106 109.5 . . ?
Cu1 O109 Dy1 93.09(11) . . ?
C109 O109 Dy1 133.7(2) . . ?
C109 O109 Cu1 109.8(2) . . ?
C110 O110 H110 109.5 . . ?
C111 O111 H111 109.5 . . ?
Cu2 O204 Dy1 100.45(11) . . ?
C204 O204 Dy1 146.4(2) . . ?
C204 O204 Cu2 109.9(2) . . ?
C205 O205 H205 109.5 . . ?
C206 O206 H206 109.5 . . ?
Cu2 O209 Dy1 102.39(11) . . ?
C209 O209 Dy1 145.6(2) . . ?
C209 O209 Cu2 111.6(2) . . ?
C210 O210 H210 109.5 . . ?
C211 O211 H211 109.5 . . ?
Cu1 N101 H101 106.8 . . ?
C102 N101 Cu1 118.8(3) . . ?
C102 N101 H101 106.8 . . ?
C102 N101 C103 116.1(3) . . ?
C103 N101 Cu1 100.7(2) . . ?
C103 N101 H101 106.8 . . ?
Cu1 N102 H102 105.1 . . ?
C107 N102 Cu1 115.6(3) . . ?
C107 N102 H102 105.1 . . ?
C107 N102 C108 118.0(3) . . ?
C108 N102 Cu1 106.8(2) . . ?
C108 N102 H102 105.1 . . ?
Cu2 N201 H201 105.5 . . ?
C202 N201 Cu2 115.5(3) . . ?
C202 N201 H201 105.5 . . ?
C202 N201 C203 117.2(3) . . ?
C203 N201 Cu2 106.5(2) . . ?
C203 N201 H201 105.5 . . ?
Cu2 N202 H202 104.9 . . ?
C207 N202 Cu2 117.8(3) . . ?
C207 N202 H202 104.9 . . ?
C208 N202 Cu2 107.3(2) . . ?
C208 N202 H202 104.9 . . ?
C208 N202 C207 115.8(3) . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.5 . . ?
C102 C101 H10B 108.5 . . ?
C102 C101 C107 114.9(4) . . ?
C107 C101 H10A 108.5 . . ?
C107 C101 H10B 108.5 . . ?
N101 C102 C101 112.8(3) . . ?
N101 C102 H10C 109.0 . . ?
N101 C102 H10D 109.0 . . ?
C101 C102 H10C 109.0 . . ?
C101 C102 H10D 109.0 . . ?
H10C C102 H10D 107.8 . . ?
N101 C103 C104 108.8(3) . . ?
N101 C103 C105 104.2(3) . . ?
N101 C103 C106 115.4(4) . . ?
C105 C103 C104 111.9(3) . . ?
C106 C103 C104 106.6(4) . . ?
C106 C103 C105 109.9(4) . . ?
O104 C104 C103 110.8(3) . . ?
O104 C104 H10E 109.5 . . ?
O104 C104 H10F 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10E C104 H10F 108.1 . . ?
O105 C105 C103 109.1(3) . . ?
O105 C105 H10G 109.9 . . ?
O105 C105 H10H 109.9 . . ?
C103 C105 H10G 109.9 . . ?
C103 C105 H10H 109.9 . . ?
H10G C105 H10H 108.3 . . ?
O106 C106 C103 116.6(4) . . ?
O106 C106 H10I 108.1 . . ?
O106 C106 H10J 108.1 . . ?
C103 C106 H10I 108.1 . . ?
C103 C106 H10J 108.1 . . ?
H10I C106 H10J 107.3 . . ?
N102 C107 C101 110.1(3) . . ?
N102 C107 H10K 109.6 . . ?
N102 C107 H10L 109.6 . . ?
C101 C107 H10K 109.6 . . ?
C101 C107 H10L 109.6 . . ?
H10K C107 H10L 108.1 . . ?
N102 C108 C109 105.0(3) . . ?
N102 C108 C110 110.3(3) . . ?
N102 C108 C111 110.0(3) . . ?
C109 C108 C111 108.9(3) . . ?
C110 C108 C109 111.3(3) . . ?
C110 C108 C111 111.1(3) . . ?
O109 C109 C108 112.3(3) . . ?
O109 C109 H10M 109.1 . . ?
O109 C109 H10N 109.1 . . ?
C108 C109 H10M 109.1 . . ?
C108 C109 H10N 109.1 . . ?
H10M C109 H10N 107.9 . . ?
O11B C110 C108 106.5(10) . . ?
O11B C110 H11D 110.4 . . ?
O11B C110 H11E 110.4 . . ?
O110 C110 C108 105.7(3) . . ?
O110 C110 H11A 110.6 . . ?
O110 C110 H11C 110.6 . . ?
C108 C110 H11D 110.4 . . ?
C108 C110 H11E 110.4 . . ?
C108 C110 H11A 110.6 . . ?
C108 C110 H11C 110.6 . . ?
H11D C110 H11E 108.6 . . ?
H11A C110 H11C 108.7 . . ?
O111 C111 C108 111.0(4) . . ?
O111 C111 H11F 109.4 . . ?
O111 C111 H11G 109.4 . . ?
C108 C111 H11F 109.4 . . ?
C108 C111 H11G 109.4 . . ?
H11F C111 H11G 108.0 . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.6 . . ?
C202 C201 H20B 108.6 . . ?
C207 C201 H20A 108.6 . . ?
C207 C201 H20B 108.6 . . ?
C207 C201 C202 114.6(4) . . ?
N201 C202 C201 111.3(3) . . ?
N201 C202 H20C 109.4 . . ?
N201 C202 H20D 109.4 . . ?
C201 C202 H20C 109.4 . . ?
C201 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?
N201 C203 C204 105.8(3) . . ?
N201 C203 C205 110.8(3) . . ?
N201 C203 C206 112.2(3) . . ?
C204 C203 C205 110.9(3) . . ?
C206 C203 C204 110.0(3) . . ?
C206 C203 C205 107.1(3) . . ?
O204 C204 C203 112.7(3) . . ?
O204 C204 H20E 109.1 . . ?
O204 C204 H20F 109.1 . . ?
C203 C204 H20E 109.1 . . ?
C203 C204 H20F 109.1 . . ?
H20E C204 H20F 107.8 . . ?
O205 C205 C203 113.6(3) . . ?
O205 C205 H20G 108.8 . . ?
O205 C205 H20H 108.8 . . ?
C203 C205 H20G 108.8 . . ?
C203 C205 H20H 108.8 . . ?
H20G C205 H20H 107.7 . . ?
O206 C206 C203 111.8(3) . . ?
O206 C206 H20I 109.3 . . ?
O206 C206 H20J 109.3 . . ?
C203 C206 H20I 109.3 . . ?
C203 C206 H20J 109.3 . . ?
H20I C206 H20J 107.9 . . ?
N202 C207 C201 112.0(4) . . ?
N202 C207 H20K 109.2 . . ?
N202 C207 H20L 109.2 . . ?
C201 C207 H20K 109.2 . . ?
C201 C207 H20L 109.2 . . ?
H20K C207 H20L 107.9 . . ?
N202 C208 C209 106.3(3) . . ?
N202 C208 C210 110.5(3) . . ?
N202 C208 C211 110.8(3) . . ?
C209 C208 C210 109.3(3) . . ?
C211 C208 C209 111.0(3) . . ?
C211 C208 C210 108.9(3) . . ?
O209 C209 C208 111.7(3) . . ?
O209 C209 H20M 109.3 . . ?
O209 C209 H20N 109.3 . . ?
C208 C209 H20M 109.3 . . ?
C208 C209 H20N 109.3 . . ?
H20M C209 H20N 107.9 . . ?
O210 C210 C208 111.2(4) . . ?
O210 C210 H21A 109.4 . . ?
O210 C210 H21B 109.4 . . ?
C208 C210 H21A 109.4 . . ?
C208 C210 H21B 109.4 . . ?
H21A C210 H21B 108.0 . . ?
O211 C211 C208 114.3(3) . . ?
O211 C211 H21C 108.7 . . ?
O211 C211 H21D 108.7 . . ?
C208 C211 H21C 108.7 . . ?
C208 C211 H21D 108.7 . . ?
H21C C211 H21D 107.6 . . ?
O1 Cl2 O2 108.9(11) . . ?
O1 Cl2 O3 113.0(9) . . ?
O3 Cl2 O2 113.3(11) . . ?
O4 Cl2 O1 107.4(8) . . ?
O4 Cl2 O2 103.2(9) . . ?
O4 Cl2 O3 110.5(4) . . ?
C8 O1AA O8 51.8(7) . . ?
C8 O8 O1AA 45.0(7) . . ?
O1AA C8 O2AA 167.6(16) . . ?
O1AA C8 O8 83.2(9) . . ?
O8 C8 O2AA 95.3(13) . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O105 C105 C103 145.4(3) . . . . ?
Dy1 O109 C109 C108 -143.5(2) . . . . ?
Dy1 O204 C204 C203 -124.8(4) . . . . ?
Dy1 O209 C209 C208 140.5(3) . . . . ?
Cu1 O104 C104 C103 13.2(4) . . . . ?
Cu1 O105 C105 C103 29.3(4) . . . . ?
Cu1 O109 C109 C108 -28.5(3) . . . . ?
Cu1 N101 C102 C101 -42.7(4) . . . . ?
Cu1 N101 C103 C104 -67.9(3) . . . . ?
Cu1 N101 C103 C105 51.6(3) . . . . ?
Cu1 N101 C103 C106 172.3(3) . . . . ?
Cu1 N102 C107 C101 57.1(4) . . . . ?
Cu1 N102 C108 C109 -41.3(3) . . . . ?
Cu1 N102 C108 C110 78.7(3) . . . . ?
Cu1 N102 C108 C111 -158.3(3) . . . . ?
Cu2 O204 C204 C203 28.6(4) . . . . ?
Cu2 O209 C209 C208 -29.9(4) . . . . ?
Cu2 N201 C202 C201 -53.8(4) . . . . ?
Cu2 N201 C203 C204 38.6(3) . . . . ?
Cu2 N201 C203 C205 -81.7(3) . . . . ?
Cu2 N201 C203 C206 158.6(3) . . . . ?
Cu2 N202 C207 C201 45.4(4) . . . . ?
Cu2 N202 C208 C209 -36.1(3) . . . . ?
Cu2 N202 C208 C210 -154.6(3) . . . . ?
Cu2 N202 C208 C211 84.7(3) . . . . ?
N101 C103 C104 O104 30.8(5) . . . . ?
N101 C103 C105 O105 -55.9(4) . . . . ?
N101 C103 C106 O106 -79.7(6) . . . . ?
N102 C108 C109 O109 46.8(4) . . . . ?
N102 C108 C110 O11B -41.4(11) . . . . ?
N102 C108 C110 O110 176.3(3) . . . . ?
N102 C108 C111 O111 47.8(4) . . . . ?
N201 C203 C204 O204 -45.4(4) . . . . ?
N201 C203 C205 O205 53.4(4) . . . . ?
N201 C203 C206 O206 -59.1(4) . . . . ?
N202 C208 C209 O209 44.0(4) . . . . ?
N202 C208 C210 O210 45.6(4) . . . . ?
N202 C208 C211 O211 -49.4(4) . . . . ?
C102 N101 C103 C104 61.8(4) . . . . ?
C102 N101 C103 C105 -178.7(3) . . . . ?
C102 N101 C103 C106 -58.0(5) . . . . ?
C102 C101 C107 N102 -76.4(5) . . . . ?
C103 N101 C102 C101 -163.0(3) . . . . ?
C104 C103 C105 O105 61.6(4) . . . . ?
C104 C103 C106 O106 159.4(5) . . . . ?
C105 C103 C104 O104 -83.9(4) . . . . ?
C105 C103 C106 O106 37.8(7) . . . . ?
C106 C103 C104 O104 155.9(4) . . . . ?
C106 C103 C105 O105 179.9(4) . . . . ?
C107 N102 C108 C109 -173.4(3) . . . . ?
C107 N102 C108 C110 -53.4(4) . . . . ?
C107 N102 C108 C111 69.5(4) . . . . ?
C107 C101 C102 N101 67.8(5) . . . . ?
C108 N102 C107 C101 -174.8(3) . . . . ?
C109 C108 C110 O11B 74.7(11) . . . . ?
C109 C108 C110 O110 -67.6(4) . . . . ?
C109 C108 C111 O111 -66.8(4) . . . . ?
C110 C108 C109 O109 -72.5(4) . . . . ?
C110 C108 C111 O111 170.2(3) . . . . ?
C111 C108 C109 O109 164.7(3) . . . . ?
C111 C108 C110 O11B -163.7(11) . . . . ?
C111 C108 C110 O110 54.0(4) . . . . ?
C202 N201 C203 C204 169.8(3) . . . . ?
C202 N201 C203 C205 49.4(4) . . . . ?
C202 N201 C203 C206 -70.3(4) . . . . ?
C202 C201 C207 N202 -69.9(5) . . . . ?
C203 N201 C202 C201 179.3(3) . . . . ?
C204 C203 C205 O205 -63.8(4) . . . . ?
C204 C203 C206 O206 58.3(4) . . . . ?
C205 C203 C204 O204 74.8(4) . . . . ?
C205 C203 C206 O206 179.0(3) . . . . ?
C206 C203 C204 O204 -166.8(3) . . . . ?
C206 C203 C205 O205 176.1(3) . . . . ?
C207 N202 C208 C209 -169.9(3) . . . . ?
C207 N202 C208 C210 71.6(4) . . . . ?
C207 N202 C208 C211 -49.1(4) . . . . ?
C207 C201 C202 N201 75.5(5) . . . . ?
C208 N202 C207 C201 174.2(4) . . . . ?
C209 C208 C210 O210 -71.0(4) . . . . ?
C209 C208 C211 O211 68.5(4) . . . . ?
C210 C208 C209 O209 163.3(3) . . . . ?
C210 C208 C211 O211 -171.2(3) . . . . ?
C211 C208 C209 O209 -76.6(4) . . . . ?
C211 C208 C210 O210 167.6(3) . . . . ?
O1AA O8 C8 O2AA 167.7(16) . . . . ?
O8 O1AA C8 O2AA -83(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
