# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_jl_2
_database_code_depnum_ccdc_archive 'CCDC 1481415'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H62 Cu5 Ho2 N4 O22, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C54 H74 Cu5 Ho2 N10 O28'
_chemical_formula_weight         1958.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.510(5)
_cell_length_b                   14.382(5)
_cell_length_c                   18.388(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.036(6)
_cell_angle_gamma                90.00
_cell_volume                     3571(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.735
_cell_measurement_theta_min      2.373
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27016
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.51
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4851
_reflns_number_total             6260
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C4(H4), C6(H6A), C16(H16), C14(H14)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ho1 Ho 0.325854(18) 0.860317(18) 0.063453(14) 0.02574(10) Uani 1 d . . 1 . . .
Cu3 Cu 0.5000 1.0000 0.0000 0.0246(2) Uani 1 d . . 2 S T P
Cu2 Cu 0.36700(5) 1.06014(5) 0.14925(4) 0.02634(17) Uani 1 d . . 1 . . .
Cu1 Cu 0.49209(5) 0.79164(5) -0.05635(4) 0.02658(17) Uani 1 d . . 1 . . .
C15 C -0.0011(5) 0.9431(6) 0.2386(4) 0.058(2) Uani 1 d . . 1 . . .
H15 H -0.0656 0.9420 0.2545 0.070 Uiso 1 calc . . 1 R . .
O6 O 0.4130(3) 0.9032(3) -0.0396(2) 0.0252(9) Uani 1 d . . 1 . . .
O7 O 0.4514(3) 0.9691(3) 0.0975(2) 0.0258(8) Uani 1 d . . 1 . . .
O3 O 0.4560(3) 1.1679(3) 0.1491(2) 0.0272(8) Uani 1 d . . 1 . . .
N2 N 0.2819(3) 1.1384(3) 0.2124(2) 0.0288(11) Uani 1 d . . 1 . . .
H2 H 0.2341 1.1651 0.1832 0.035 Uiso 1 calc . . 1 R . .
O4 O 0.2855(3) 0.9469(3) 0.1654(2) 0.0292(9) Uani 1 d . . 1 . . .
O2 O 0.4686(3) 0.7712(3) 0.0480(2) 0.0297(9) Uani 1 d . . 1 . . .
O8 O 0.3602(3) 0.7003(3) -0.0963(2) 0.0433(11) Uani 1 d . . 1 . . .
O5 O 0.1612(3) 0.8175(3) 0.1155(2) 0.0439(11) Uani 1 d . . 1 . . .
N1 N 0.5745(3) 0.6773(3) -0.0658(3) 0.0300(11) Uani 1 d . . 1 . . .
H1 H 0.5331 0.6306 -0.0806 0.036 Uiso 1 calc . . 1 R . .
C10 C 0.4131(4) 1.2467(4) 0.1831(3) 0.0309(13) Uani 1 d . . 1 . . .
H10 H 0.4663 1.2845 0.2055 0.037 Uiso 1 calc . . 1 R . .
O9 O 0.2583(3) 0.7511(3) -0.0124(2) 0.0436(11) Uani 1 d . . 1 . . .
O11 O 0.2246(3) 0.9726(3) 0.0104(2) 0.0464(11) Uani 1 d . . 1 . . .
O12 O 0.3022(4) 0.9603(4) -0.1596(3) 0.0573(13) Uani 1 d . . 1 . . .
C17 C 0.1244(4) 0.8806(5) 0.1654(3) 0.0367(15) Uani 1 d . . 1 . . .
O1 O 0.3591(3) 0.7392(3) 0.1592(2) 0.0413(11) Uani 1 d . . 1 . . .
O14 O 0.2505(4) 1.0568(4) -0.2418(3) 0.0774(18) Uani 1 d . . 1 . . .
C18 C 0.1919(4) 0.9490(4) 0.1895(3) 0.0296(13) Uani 1 d . . 1 . . .
N3 N 0.3129(4) 1.0349(4) -0.1943(3) 0.0476(14) Uani 1 d . . 1 . . .
C9 C 0.6425(4) 0.6950(4) -0.1258(3) 0.0369(15) Uani 1 d . . 1 . . .
H9A H 0.6635 0.6367 -0.1467 0.044 Uiso 1 calc . . 1 R . .
H9B H 0.7008 0.7281 -0.1075 0.044 Uiso 1 calc . . 1 R . .
C20 C 0.2795(4) 0.7011(4) -0.0672(3) 0.0371(15) Uani 1 d . . 1 . . .
C8 C 0.6258(5) 0.6464(4) 0.0028(4) 0.0419(16) Uani 1 d . . 1 . . .
H8A H 0.6700 0.6952 0.0204 0.050 Uiso 1 calc . . 1 R . .
H8B H 0.6656 0.5920 -0.0071 0.050 Uiso 1 calc . . 1 R . .
C1 C 0.3177(5) 0.7337(6) 0.2307(4) 0.060(2) Uani 1 d . . 1 . . .
H1A H 0.2856 0.7913 0.2416 0.090 Uiso 1 calc . . 1 GR . .
H1B H 0.3698 0.7220 0.2664 0.090 Uiso 1 calc . . 1 GR . .
H1C H 0.2703 0.6840 0.2315 0.090 Uiso 1 calc . . 1 GR . .
C7 C 0.5543(4) 0.6232(4) 0.0605(3) 0.0345(14) Uani 1 d . . 1 . . .
C11 C 0.3453(4) 1.2134(4) 0.2429(3) 0.0353(14) Uani 1 d . . 1 . . .
H11A H 0.3847 1.1905 0.2842 0.042 Uiso 1 calc . . 1 R . .
H11B H 0.3048 1.2645 0.2592 0.042 Uiso 1 calc . . 1 R . .
C2 C 0.4830(4) 0.6891(4) 0.0813(3) 0.0298(13) Uani 1 d . . 1 . . .
O13 O 0.3880(4) 1.0825(4) -0.1836(3) 0.0751(17) Uani 1 d . . 1 . . .
C13 C 0.1607(4) 1.0148(5) 0.2403(3) 0.0378(15) Uani 1 d . . 1 . . .
O10 O 0.3118(4) 1.1001(4) 0.0336(3) 0.0756(18) Uani 1 d . . 1 . . .
C5 C 0.5053(5) 0.5204(4) 0.1573(4) 0.0469(17) Uani 1 d . . 1 . . .
H5 H 0.5121 0.4642 0.1820 0.056 Uiso 1 calc . . 1 R . .
C4 C 0.4370(5) 0.5862(4) 0.1793(4) 0.0454(17) Uani 1 d . . 1 . . .
H4 H 0.3992 0.5747 0.2197 0.055 Uiso 1 calc . . 1 R . .
C12 C 0.2318(5) 1.0861(5) 0.2703(3) 0.0399(15) Uani 1 d . . 1 . . .
H12A H 0.1964 1.1295 0.3002 0.048 Uiso 1 calc . . 1 R . .
H12B H 0.2815 1.0554 0.3012 0.048 Uiso 1 calc . . 1 R . .
C6 C 0.5627(5) 0.5396(4) 0.0986(3) 0.0378(15) Uani 1 d . . 1 . . .
H6A H 0.6083 0.4955 0.0840 0.045 Uiso 1 calc . . 1 R . .
C16 C 0.0287(5) 0.8763(5) 0.1901(4) 0.0503(19) Uani 1 d . . 1 . . .
H16 H -0.0145 0.8296 0.1743 0.060 Uiso 1 calc . . 1 R . .
C14 C 0.0631(5) 1.0117(5) 0.2642(4) 0.0492(18) Uani 1 d . . 1 . . .
H14 H 0.0416 1.0557 0.2972 0.059 Uiso 1 calc . . 1 R . .
C21 C 0.1953(6) 0.6394(6) -0.0969(5) 0.079(3) Uani 1 d . . 1 . . .
H21A H 0.1881 0.6473 -0.1487 0.118 Uiso 1 calc . . 1 GR . .
H21B H 0.1347 0.6567 -0.0747 0.118 Uiso 1 calc . . 1 GR . .
H21C H 0.2101 0.5755 -0.0860 0.118 Uiso 1 calc . . 1 GR . .
C23 C 0.1730(7) 1.1135(6) -0.0471(5) 0.083(3) Uani 1 d . . 1 . . .
H23A H 0.1983 1.1142 -0.0952 0.125 Uiso 1 calc . . 1 GR . .
H23B H 0.1674 1.1761 -0.0296 0.125 Uiso 1 calc . . 1 GR . .
H23C H 0.1089 1.0845 -0.0483 0.125 Uiso 1 calc . . 1 GR . .
C19 C 0.1022(7) 0.7369(6) 0.0986(5) 0.091(3) Uani 1 d . . 1 . . .
H19A H 0.0413 0.7556 0.0744 0.137 Uiso 1 calc . . 1 GR . .
H19B H 0.0879 0.7047 0.1428 0.137 Uiso 1 calc . . 1 GR . .
H19C H 0.1378 0.6963 0.0674 0.137 Uiso 1 calc . . 1 GR . .
C24 C 0.0674(10) 0.8777(9) -0.1081(10) 0.196(10) Uani 1 d . . 1 . . .
H24A H 0.0835 0.9149 -0.1494 0.293 Uiso 1 calc . . 1 GR . .
H24B H 0.1222 0.8377 -0.0953 0.293 Uiso 1 calc . . 1 GR . .
H24C H 0.0541 0.9176 -0.0677 0.293 Uiso 1 calc . . 1 GR . .
C3 C 0.4252(5) 0.6676(4) 0.1416(3) 0.0348(14) Uani 1 d . . 1 . . .
C22 C 0.2424(6) 1.0597(5) 0.0029(4) 0.0490(18) Uani 1 d . . 1 . . .
C26 C 0.1167(11) 0.4537(10) 0.0846(7) 0.141(5) Uani 1 d . . 1 . . .
H26A H 0.1760 0.4905 0.0879 0.211 Uiso 1 calc . . 1 GR . .
H26B H 0.1220 0.4032 0.1186 0.211 Uiso 1 calc . . 1 GR . .
H26C H 0.0609 0.4918 0.0957 0.211 Uiso 1 calc . . 1 GR . .
N5 N 0.0951(9) 0.3892(9) -0.0461(6) 0.130(4) Uani 1 d . . 1 . . .
C27 C 0.1036(8) 0.4171(8) 0.0115(8) 0.092(3) Uani 1 d . . 1 . . .
C25 C -0.0192(9) 0.8220(8) -0.1259(7) 0.107(4) Uani 1 d . . 1 . . .
N4 N -0.0876(7) 0.7794(7) -0.1370(6) 0.118(4) Uani 1 d . . 1 . . .
H6 H 0.398(7) 0.919(7) -0.073(5) 0.09(4) Uiso 1 d . . 1 . . .
H7 H 0.516(6) 0.964(6) 0.115(5) 0.09(3) Uiso 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Cu3 3.3358(8) . ?
Ho1 Cu2 3.3159(12) . ?
Ho1 Cu1 3.3503(10) . ?
Ho1 O6 2.349(4) . ?
Ho1 O7 2.375(4) . ?
Ho1 O4 2.332(4) . ?
Ho1 O2 2.341(4) . ?
Ho1 O5 2.529(4) . ?
Ho1 O9 2.270(4) . ?
Ho1 O11 2.310(4) . ?
Ho1 O1 2.505(4) . ?
Cu3 Ho1 3.3358(8) 3_675 ?
Cu3 O6 1.947(4) 3_675 ?
Cu3 O6 1.947(4) . ?
Cu3 O7 1.982(4) . ?
Cu3 O7 1.982(4) 3_675 ?
Cu2 O7 1.999(4) . ?
Cu2 O3 1.962(4) . ?
Cu2 N2 2.008(4) . ?
Cu2 O4 1.994(4) . ?
Cu2 O10 2.301(5) . ?
Cu1 O6 1.958(4) . ?
Cu1 O3 1.956(4) 3_675 ?
Cu1 O2 1.977(4) . ?
Cu1 O8 2.313(4) . ?
Cu1 N1 1.997(5) . ?
C15 C16 1.380(10) . ?
C15 C14 1.384(10) . ?
O3 Cu1 1.956(4) 3_675 ?
O3 C10 1.427(7) . ?
N2 C11 1.477(7) . ?
N2 C12 1.486(7) . ?
O4 C18 1.354(6) . ?
O2 C2 1.342(7) . ?
O8 C20 1.230(7) . ?
O5 C17 1.395(8) . ?
O5 C19 1.435(8) . ?
N1 C9 1.482(7) . ?
N1 C8 1.485(8) . ?
C10 C9 1.524(8) 3_675 ?
C10 C11 1.532(8) . ?
O9 C20 1.280(7) . ?
O11 C22 1.283(8) . ?
O12 N3 1.259(7) . ?
C17 C18 1.403(8) . ?
C17 C16 1.387(8) . ?
O1 C1 1.450(8) . ?
O1 C3 1.408(7) . ?
O14 N3 1.233(7) . ?
C18 C13 1.405(8) . ?
N3 O13 1.233(7) . ?
C9 C10 1.524(8) 3_675 ?
C20 C21 1.528(9) . ?
C8 C7 1.497(9) . ?
C7 C2 1.414(8) . ?
C7 C6 1.394(8) . ?
C2 C3 1.413(8) . ?
C13 C12 1.497(9) . ?
C13 C14 1.406(8) . ?
O10 C22 1.224(9) . ?
C5 C4 1.391(9) . ?
C5 C6 1.380(9) . ?
C4 C3 1.367(8) . ?
C23 C22 1.504(10) . ?
C24 C25 1.447(16) . ?
C26 C27 1.449(16) . ?
N5 C27 1.135(14) . ?
C25 N4 1.121(13) . ?

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
Cu3 Ho1 Cu1 56.63(2) . . ?
Cu2 Ho1 Cu3 62.36(2) . . ?
Cu2 Ho1 Cu1 117.61(2) . . ?
O6 Ho1 Cu3 34.88(10) . . ?
O6 Ho1 Cu2 94.35(10) . . ?
O6 Ho1 Cu1 34.91(10) . . ?
O6 Ho1 O7 70.49(14) . . ?
O6 Ho1 O5 147.35(14) . . ?
O6 Ho1 O1 131.83(14) . . ?
O7 Ho1 Cu3 35.87(9) . . ?
O7 Ho1 Cu2 36.64(9) . . ?
O7 Ho1 Cu1 83.02(9) . . ?
O7 Ho1 O5 133.65(13) . . ?
O7 Ho1 O1 99.43(14) . . ?
O4 Ho1 Cu3 98.48(9) . . ?
O4 Ho1 Cu2 36.33(9) . . ?
O4 Ho1 Cu1 150.19(9) . . ?
O4 Ho1 O6 130.29(13) . . ?
O4 Ho1 O7 67.75(12) . . ?
O4 Ho1 O2 127.41(13) . . ?
O4 Ho1 O5 65.91(13) . . ?
O4 Ho1 O1 81.24(14) . . ?
O2 Ho1 Cu3 72.11(9) . . ?
O2 Ho1 Cu2 114.04(9) . . ?
O2 Ho1 Cu1 35.35(9) . . ?
O2 Ho1 O6 66.86(13) . . ?
O2 Ho1 O7 78.99(13) . . ?
O2 Ho1 O5 130.72(14) . . ?
O2 Ho1 O1 64.97(13) . . ?
O5 Ho1 Cu3 156.90(11) . . ?
O5 Ho1 Cu2 99.55(10) . . ?
O5 Ho1 Cu1 142.78(10) . . ?
O9 Ho1 Cu3 118.36(11) . . ?
O9 Ho1 Cu2 161.60(12) . . ?
O9 Ho1 Cu1 69.90(11) . . ?
O9 Ho1 O6 83.59(15) . . ?
O9 Ho1 O7 152.30(14) . . ?
O9 Ho1 O4 139.74(14) . . ?
O9 Ho1 O2 82.03(14) . . ?
O9 Ho1 O5 73.98(14) . . ?
O9 Ho1 O11 90.32(17) . . ?
O9 Ho1 O1 90.49(16) . . ?
O11 Ho1 Cu3 81.14(12) . . ?
O11 Ho1 Cu2 71.43(12) . . ?
O11 Ho1 Cu1 109.24(11) . . ?
O11 Ho1 O6 77.42(15) . . ?
O11 Ho1 O7 93.30(16) . . ?
O11 Ho1 O4 79.27(15) . . ?
O11 Ho1 O2 144.05(14) . . ?
O11 Ho1 O5 79.27(16) . . ?
O11 Ho1 O1 150.61(15) . . ?
O1 Ho1 Cu3 123.58(10) . . ?
O1 Ho1 Cu2 104.20(10) . . ?
O1 Ho1 Cu1 98.59(10) . . ?
O1 Ho1 O5 72.75(14) . . ?
Ho1 Cu3 Ho1 180.0 3_675 . ?
O6 Cu3 Ho1 43.63(12) . . ?
O6 Cu3 Ho1 43.63(12) 3_675 3_675 ?
O6 Cu3 Ho1 136.37(12) 3_675 . ?
O6 Cu3 Ho1 136.37(12) . 3_675 ?
O6 Cu3 O6 180.000(1) 3_675 . ?
O6 Cu3 O7 92.11(16) 3_675 . ?
O6 Cu3 O7 87.89(16) . . ?
O6 Cu3 O7 87.89(16) 3_675 3_675 ?
O6 Cu3 O7 92.11(16) . 3_675 ?
O7 Cu3 Ho1 135.39(11) 3_675 . ?
O7 Cu3 Ho1 135.39(11) . 3_675 ?
O7 Cu3 Ho1 44.61(11) 3_675 3_675 ?
O7 Cu3 Ho1 44.61(11) . . ?
O7 Cu3 O7 180.000(1) 3_675 . ?
O7 Cu2 Ho1 45.15(11) . . ?
O7 Cu2 N2 171.99(17) . . ?
O7 Cu2 O10 84.0(2) . . ?
O3 Cu2 Ho1 140.95(11) . . ?
O3 Cu2 O7 99.02(15) . . ?
O3 Cu2 N2 85.52(16) . . ?
O3 Cu2 O4 170.83(16) . . ?
O3 Cu2 O10 88.85(18) . . ?
N2 Cu2 Ho1 132.14(13) . . ?
N2 Cu2 O10 102.8(2) . . ?
O4 Cu2 Ho1 43.86(11) . . ?
O4 Cu2 O7 82.16(15) . . ?
O4 Cu2 N2 92.32(16) . . ?
O4 Cu2 O10 100.32(18) . . ?
O10 Cu2 Ho1 74.55(15) . . ?
O6 Cu1 Ho1 43.34(12) . . ?
O6 Cu1 O2 82.06(16) . . ?
O6 Cu1 O8 95.55(17) . . ?
O6 Cu1 N1 175.93(19) . . ?
O3 Cu1 Ho1 139.06(11) 3_675 . ?
O3 Cu1 O6 96.21(16) 3_675 . ?
O3 Cu1 O2 164.85(16) 3_675 . ?
O3 Cu1 O8 100.85(16) 3_675 . ?
O3 Cu1 N1 87.17(17) 3_675 . ?
O2 Cu1 Ho1 43.23(11) . . ?
O2 Cu1 O8 94.29(16) . . ?
O2 Cu1 N1 94.09(17) . . ?
O8 Cu1 Ho1 81.32(11) . . ?
N1 Cu1 Ho1 133.54(13) . . ?
N1 Cu1 O8 86.02(18) . . ?
C16 C15 C14 121.5(6) . . ?
Cu3 O6 Ho1 101.50(18) . . ?
Cu3 O6 Cu1 108.60(19) . . ?
Cu1 O6 Ho1 101.75(17) . . ?
Cu3 O7 Ho1 99.53(15) . . ?
Cu3 O7 Cu2 119.77(19) . . ?
Cu2 O7 Ho1 98.20(15) . . ?
Cu1 O3 Cu2 118.35(19) 3_675 . ?
C10 O3 Cu2 111.6(3) . . ?
C10 O3 Cu1 108.1(3) . 3_675 ?
C11 N2 Cu2 107.0(3) . . ?
C11 N2 C12 111.8(4) . . ?
C12 N2 Cu2 114.5(4) . . ?
Cu2 O4 Ho1 99.80(15) . . ?
C18 O4 Ho1 121.5(3) . . ?
C18 O4 Cu2 123.9(3) . . ?
Cu1 O2 Ho1 101.42(15) . . ?
C2 O2 Ho1 122.2(3) . . ?
C2 O2 Cu1 123.2(3) . . ?
C20 O8 Cu1 122.8(4) . . ?
C17 O5 Ho1 115.4(3) . . ?
C17 O5 C19 117.4(5) . . ?
C19 O5 Ho1 127.2(4) . . ?
C9 N1 Cu1 106.6(3) . . ?
C9 N1 C8 113.6(5) . . ?
C8 N1 Cu1 114.7(4) . . ?
O3 C10 C9 109.3(5) . 3_675 ?
O3 C10 C11 109.2(4) . . ?
C9 C10 C11 112.1(5) 3_675 . ?
C20 O9 Ho1 140.9(4) . . ?
C22 O11 Ho1 128.1(4) . . ?
O5 C17 C18 114.9(5) . . ?
C16 C17 O5 123.0(6) . . ?
C16 C17 C18 122.1(6) . . ?
C1 O1 Ho1 127.6(4) . . ?
C3 O1 Ho1 116.5(3) . . ?
C3 O1 C1 115.8(5) . . ?
O4 C18 C17 119.0(5) . . ?
O4 C18 C13 122.6(5) . . ?
C17 C18 C13 118.4(5) . . ?
O14 N3 O12 119.2(6) . . ?
O14 N3 O13 120.5(6) . . ?
O13 N3 O12 120.1(6) . . ?
N1 C9 C10 107.8(5) . 3_675 ?
O8 C20 O9 125.0(5) . . ?
O8 C20 C21 119.9(6) . . ?
O9 C20 C21 115.0(6) . . ?
N1 C8 C7 112.1(5) . . ?
C2 C7 C8 120.4(5) . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 C2 119.1(6) . . ?
N2 C11 C10 108.1(5) . . ?
O2 C2 C7 123.8(5) . . ?
O2 C2 C3 118.4(5) . . ?
C3 C2 C7 117.8(5) . . ?
C18 C13 C12 120.2(5) . . ?
C18 C13 C14 119.6(6) . . ?
C14 C13 C12 120.2(6) . . ?
C22 O10 Cu2 121.7(5) . . ?
C6 C5 C4 119.3(6) . . ?
C3 C4 C5 120.1(6) . . ?
N2 C12 C13 112.6(5) . . ?
C5 C6 C7 121.8(6) . . ?
C15 C16 C17 118.5(6) . . ?
C15 C14 C13 119.9(7) . . ?
O1 C3 C2 113.1(5) . . ?
C4 C3 O1 125.0(6) . . ?
C4 C3 C2 121.8(6) . . ?
O11 C22 C23 116.9(7) . . ?
O10 C22 O11 123.9(6) . . ?
O10 C22 C23 119.2(7) . . ?
N5 C27 C26 178.6(15) . . ?
N4 C25 C24 177.2(18) . . ?

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
Ho1 Cu3 O6 Ho1 180.0 3_675 . . . ?
Ho1 Cu3 O6 Cu1 -106.7(2) . . . . ?
Ho1 Cu3 O6 Cu1 73.3(2) 3_675 . . . ?
Ho1 Cu3 O7 Ho1 180.0 3_675 . . . ?
Ho1 Cu3 O7 Cu2 -105.2(3) . . . . ?
Ho1 Cu3 O7 Cu2 74.8(3) 3_675 . . . ?
Ho1 Cu2 O7 Cu3 106.0(2) . . . . ?
Ho1 Cu2 O3 Cu1 32.7(3) . . . 3_675 ?
Ho1 Cu2 O3 C10 159.0(3) . . . . ?
Ho1 Cu2 N2 C11 172.7(3) . . . . ?
Ho1 Cu2 N2 C12 48.2(5) . . . . ?
Ho1 Cu2 O4 C18 -139.0(5) . . . . ?
Ho1 Cu2 O10 C22 42.6(6) . . . . ?
Ho1 Cu1 O6 Cu3 106.5(3) . . . . ?
Ho1 Cu1 O2 C2 141.5(5) . . . . ?
Ho1 Cu1 O8 C20 -0.6(5) . . . . ?
Ho1 Cu1 N1 C9 -173.0(3) . . . . ?
Ho1 Cu1 N1 C8 -46.4(5) . . . . ?
Ho1 O4 C18 C17 16.7(7) . . . . ?
Ho1 O4 C18 C13 -166.0(4) . . . . ?
Ho1 O2 C2 C7 163.9(4) . . . . ?
Ho1 O2 C2 C3 -17.5(7) . . . . ?
Ho1 O5 C17 C18 -11.3(7) . . . . ?
Ho1 O5 C17 C16 169.0(5) . . . . ?
Ho1 O9 C20 O8 1.8(11) . . . . ?
Ho1 O9 C20 C21 -177.8(6) . . . . ?
Ho1 O11 C22 O10 -12.2(11) . . . . ?
Ho1 O11 C22 C23 167.7(5) . . . . ?
Ho1 O1 C3 C2 16.6(6) . . . . ?
Ho1 O1 C3 C4 -165.6(5) . . . . ?
Cu3 Ho1 Cu2 O7 -34.03(15) . . . . ?
Cu3 Ho1 Cu2 O3 -5.06(18) . . . . ?
Cu3 Ho1 Cu2 N2 156.36(19) . . . . ?
Cu3 Ho1 Cu2 O4 -173.25(15) . . . . ?
Cu3 Ho1 Cu2 O10 62.98(17) . . . . ?
Cu3 Ho1 Cu1 O6 -39.41(18) . . . . ?
Cu3 Ho1 Cu1 O3 -50.54(17) . . . 3_675 ?
Cu3 Ho1 Cu1 O2 107.04(16) . . . . ?
Cu3 Ho1 Cu1 O8 -147.12(12) . . . . ?
Cu3 Ho1 Cu1 N1 136.88(19) . . . . ?
Cu3 Ho1 O6 Cu1 112.0(2) . . . . ?
Cu3 Ho1 O7 Cu2 122.2(2) . . . . ?
Cu3 Ho1 O4 Cu2 6.04(14) . . . . ?
Cu3 Ho1 O4 C18 146.4(4) . . . . ?
Cu3 Ho1 O2 Cu1 -57.04(12) . . . . ?
Cu3 Ho1 O2 C2 160.9(4) . . . . ?
Cu3 Ho1 O5 C17 -36.7(6) . . . . ?
Cu3 Ho1 O5 C19 142.7(6) . . . . ?
Cu3 Ho1 O9 C20 28.6(7) . . . . ?
Cu3 Ho1 O11 C22 -30.8(5) . . . . ?
Cu3 Ho1 O1 C1 118.3(5) . . . . ?
Cu3 Ho1 O1 C3 -62.2(4) . . . . ?
Cu2 Ho1 Cu3 Ho1 -58(100) . . . 3_675 ?
Cu2 Ho1 Cu3 O6 25.70(17) . . . 3_675 ?
Cu2 Ho1 Cu3 O6 -154.30(17) . . . . ?
Cu2 Ho1 Cu3 O7 34.76(16) . . . . ?
Cu2 Ho1 Cu3 O7 -145.24(16) . . . 3_675 ?
Cu2 Ho1 Cu1 O6 -53.15(18) . . . . ?
Cu2 Ho1 Cu1 O3 -64.28(17) . . . 3_675 ?
Cu2 Ho1 Cu1 O2 93.29(16) . . . . ?
Cu2 Ho1 Cu1 O8 -160.87(12) . . . . ?
Cu2 Ho1 Cu1 N1 123.14(19) . . . . ?
Cu2 Ho1 O6 Cu3 22.66(15) . . . . ?
Cu2 Ho1 O6 Cu1 134.67(14) . . . . ?
Cu2 Ho1 O7 Cu3 -122.2(2) . . . . ?
Cu2 Ho1 O4 C18 140.3(5) . . . . ?
Cu2 Ho1 O2 Cu1 -104.37(13) . . . . ?
Cu2 Ho1 O2 C2 113.6(4) . . . . ?
Cu2 Ho1 O5 C17 -0.3(4) . . . . ?
Cu2 Ho1 O5 C19 179.1(7) . . . . ?
Cu2 Ho1 O9 C20 115.9(6) . . . . ?
Cu2 Ho1 O11 C22 32.9(5) . . . . ?
Cu2 Ho1 O1 C1 52.2(5) . . . . ?
Cu2 Ho1 O1 C3 -128.2(4) . . . . ?
Cu2 O3 C10 C9 -91.7(4) . . . 3_675 ?
Cu2 O3 C10 C11 31.2(5) . . . . ?
Cu2 N2 C11 C10 39.7(5) . . . . ?
Cu2 N2 C12 C13 -62.8(6) . . . . ?
Cu2 O4 C18 C17 147.4(4) . . . . ?
Cu2 O4 C18 C13 -35.3(7) . . . . ?
Cu2 O10 C22 O11 -34.7(10) . . . . ?
Cu2 O10 C22 C23 145.4(6) . . . . ?
Cu1 Ho1 Cu3 Ho1 135(100) . . . 3_675 ?
Cu1 Ho1 Cu3 O6 39.45(17) . . . . ?
Cu1 Ho1 Cu3 O6 -140.55(17) . . . 3_675 ?
Cu1 Ho1 Cu3 O7 -131.49(16) . . . . ?
Cu1 Ho1 Cu3 O7 48.51(16) . . . 3_675 ?
Cu1 Ho1 Cu2 O7 -21.09(16) . . . . ?
Cu1 Ho1 Cu2 O3 7.88(18) . . . . ?
Cu1 Ho1 Cu2 N2 169.30(18) . . . . ?
Cu1 Ho1 Cu2 O4 -160.31(15) . . . . ?
Cu1 Ho1 Cu2 O10 75.93(17) . . . . ?
Cu1 Ho1 O6 Cu3 -112.0(2) . . . . ?
Cu1 Ho1 O7 Cu3 39.07(12) . . . . ?
Cu1 Ho1 O7 Cu2 161.26(14) . . . . ?
Cu1 Ho1 O4 Cu2 36.9(3) . . . . ?
Cu1 Ho1 O4 C18 177.3(3) . . . . ?
Cu1 Ho1 O2 C2 -142.0(5) . . . . ?
Cu1 Ho1 O5 C17 -176.9(3) . . . . ?
Cu1 Ho1 O5 C19 2.4(8) . . . . ?
Cu1 Ho1 O9 C20 -1.7(6) . . . . ?
Cu1 Ho1 O11 C22 -80.7(5) . . . . ?
Cu1 Ho1 O1 C1 173.7(5) . . . . ?
Cu1 Ho1 O1 C3 -6.8(4) . . . . ?
Cu1 O3 C10 C9 40.1(5) 3_675 . . 3_675 ?
Cu1 O3 C10 C11 163.0(4) 3_675 . . . ?
Cu1 O2 C2 C7 30.0(7) . . . . ?
Cu1 O2 C2 C3 -151.3(4) . . . . ?
Cu1 O8 C20 O9 -0.1(9) . . . . ?
Cu1 O8 C20 C21 179.5(6) . . . . ?
Cu1 N1 C9 C10 -35.5(5) . . . 3_675 ?
Cu1 N1 C8 C7 60.8(6) . . . . ?
O6 Ho1 Cu3 Ho1 96(100) . . . 3_675 ?
O6 Ho1 Cu3 O6 180.0 . . . 3_675 ?
O6 Ho1 Cu3 O7 9.1(2) . . . 3_675 ?
O6 Ho1 Cu3 O7 -170.9(2) . . . . ?
O6 Ho1 Cu2 O7 -48.43(18) . . . . ?
O6 Ho1 Cu2 O3 -19.5(2) . . . . ?
O6 Ho1 Cu2 N2 142.0(2) . . . . ?
O6 Ho1 Cu2 O4 172.35(18) . . . . ?
O6 Ho1 Cu2 O10 48.58(19) . . . . ?
O6 Ho1 Cu1 O3 -11.1(2) . . . 3_675 ?
O6 Ho1 Cu1 O2 146.4(2) . . . . ?
O6 Ho1 Cu1 O8 -107.7(2) . . . . ?
O6 Ho1 Cu1 N1 176.3(3) . . . . ?
O6 Ho1 O7 Cu3 5.48(14) . . . . ?
O6 Ho1 O7 Cu2 127.68(18) . . . . ?
O6 Ho1 O4 Cu2 -10.0(2) . . . . ?
O6 Ho1 O4 C18 130.3(4) . . . . ?
O6 Ho1 O2 Cu1 -20.12(14) . . . . ?
O6 Ho1 O2 C2 -162.2(4) . . . . ?
O6 Ho1 O5 C17 -114.2(4) . . . . ?
O6 Ho1 O5 C19 65.2(8) . . . . ?
O6 Ho1 O9 C20 31.4(7) . . . . ?
O6 Ho1 O11 C22 -66.2(5) . . . . ?
O6 Ho1 O1 C1 161.6(5) . . . . ?
O6 Ho1 O1 C3 -18.9(5) . . . . ?
O6 Cu3 O6 Ho1 -100(100) 3_675 . . . ?
O6 Cu3 O6 Cu1 154(100) 3_675 . . . ?
O6 Cu3 O7 Ho1 173.76(16) 3_675 . . . ?
O6 Cu3 O7 Ho1 -6.24(16) . . . . ?
O6 Cu3 O7 Cu2 68.5(2) 3_675 . . . ?
O6 Cu3 O7 Cu2 -111.5(2) . . . . ?
O6 Cu1 O2 Ho1 22.52(16) . . . . ?
O6 Cu1 O2 C2 164.1(4) . . . . ?
O6 Cu1 O8 C20 -41.7(5) . . . . ?
O6 Cu1 N1 C9 -134(2) . . . . ?
O6 Cu1 N1 C8 -8(3) . . . . ?
O7 Ho1 Cu3 Ho1 -93(100) . . . 3_675 ?
O7 Ho1 Cu3 O6 -9.1(2) . . . 3_675 ?
O7 Ho1 Cu3 O6 170.9(2) . . . . ?
O7 Ho1 Cu3 O7 180.0 . . . 3_675 ?
O7 Ho1 Cu2 O3 29.0(2) . . . . ?
O7 Ho1 Cu2 N2 -169.6(2) . . . . ?
O7 Ho1 Cu2 O4 -139.2(2) . . . . ?
O7 Ho1 Cu2 O10 97.0(2) . . . . ?
O7 Ho1 Cu1 O6 -65.6(2) . . . . ?
O7 Ho1 Cu1 O3 -76.78(19) . . . 3_675 ?
O7 Ho1 Cu1 O2 80.80(19) . . . . ?
O7 Ho1 Cu1 O8 -173.36(15) . . . . ?
O7 Ho1 Cu1 N1 110.6(2) . . . . ?
O7 Ho1 O6 Cu3 -5.62(15) . . . . ?
O7 Ho1 O6 Cu1 106.39(19) . . . . ?
O7 Ho1 O4 Cu2 24.91(14) . . . . ?
O7 Ho1 O4 C18 165.2(4) . . . . ?
O7 Ho1 O2 Cu1 -93.45(16) . . . . ?
O7 Ho1 O2 C2 124.5(4) . . . . ?
O7 Ho1 O5 C17 15.1(5) . . . . ?
O7 Ho1 O5 C19 -165.5(6) . . . . ?
O7 Ho1 O9 C20 11.0(9) . . . . ?
O7 Ho1 O11 C22 3.0(5) . . . . ?
O7 Ho1 O1 C1 89.4(5) . . . . ?
O7 Ho1 O1 C3 -91.1(4) . . . . ?
O7 Cu3 O6 Ho1 6.35(16) . . . . ?
O7 Cu3 O6 Ho1 -173.65(16) 3_675 . . . ?
O7 Cu3 O6 Cu1 79.6(2) 3_675 . . . ?
O7 Cu3 O6 Cu1 -100.4(2) . . . . ?
O7 Cu3 O7 Ho1 -1.5(3) 3_675 . . . ?
O7 Cu3 O7 Cu2 -106.7(4) 3_675 . . . ?
O7 Cu2 O3 Cu1 53.0(2) . . . 3_675 ?
O7 Cu2 O3 C10 179.4(3) . . . . ?
O7 Cu2 N2 C11 106.0(12) . . . . ?
O7 Cu2 N2 C12 -18.5(15) . . . . ?
O7 Cu2 O4 Ho1 -27.87(15) . . . . ?
O7 Cu2 O4 C18 -166.9(4) . . . . ?
O7 Cu2 O10 C22 87.6(6) . . . . ?
O3 Cu2 O7 Ho1 -162.00(14) . . . . ?
O3 Cu2 O7 Cu3 -56.0(2) . . . . ?
O3 Cu2 N2 C11 -18.9(4) . . . . ?
O3 Cu2 N2 C12 -143.4(4) . . . . ?
O3 Cu2 O4 Ho1 -125.9(9) . . . . ?
O3 Cu2 O4 C18 95.0(10) . . . . ?
O3 Cu2 O10 C22 -173.2(6) . . . . ?
O3 Cu1 O6 Ho1 172.69(16) 3_675 . . . ?
O3 Cu1 O6 Cu3 -80.8(2) 3_675 . . . ?
O3 Cu1 O2 Ho1 106.9(6) 3_675 . . . ?
O3 Cu1 O2 C2 -111.5(6) 3_675 . . . ?
O3 Cu1 O8 C20 -139.1(5) 3_675 . . . ?
O3 Cu1 N1 C9 11.8(4) 3_675 . . . ?
O3 Cu1 N1 C8 138.5(4) 3_675 . . . ?
O3 C10 C11 N2 -47.3(6) . . . . ?
N2 Cu2 O7 Ho1 73.9(13) . . . . ?
N2 Cu2 O7 Cu3 180(69) . . . . ?
N2 Cu2 O3 Cu1 -133.6(2) . . . 3_675 ?
N2 Cu2 O3 C10 -7.3(4) . . . . ?
N2 Cu2 O4 Ho1 157.95(17) . . . . ?
N2 Cu2 O4 C18 18.9(4) . . . . ?
N2 Cu2 O10 C22 -88.1(6) . . . . ?
O4 Ho1 Cu3 Ho1 -63(100) . . . 3_675 ?
O4 Ho1 Cu3 O6 21.7(2) . . . 3_675 ?
O4 Ho1 Cu3 O6 -158.3(2) . . . . ?
O4 Ho1 Cu3 O7 -149.28(18) . . . 3_675 ?
O4 Ho1 Cu3 O7 30.72(18) . . . . ?
O4 Ho1 Cu2 O7 139.2(2) . . . . ?
O4 Ho1 Cu2 O3 168.2(2) . . . . ?
O4 Ho1 Cu2 N2 -30.4(2) . . . . ?
O4 Ho1 Cu2 O10 -123.8(2) . . . . ?
O4 Ho1 Cu1 O6 -76.8(3) . . . . ?
O4 Ho1 Cu1 O3 -88.0(3) . . . 3_675 ?
O4 Ho1 Cu1 O2 69.6(2) . . . . ?
O4 Ho1 Cu1 O8 175.5(2) . . . . ?
O4 Ho1 Cu1 N1 99.5(3) . . . . ?
O4 Ho1 O6 Cu3 28.6(2) . . . . ?
O4 Ho1 O6 Cu1 140.60(15) . . . . ?
O4 Ho1 O7 Cu3 -146.91(19) . . . . ?
O4 Ho1 O7 Cu2 -24.72(13) . . . . ?
O4 Ho1 O2 Cu1 -144.08(14) . . . . ?
O4 Ho1 O2 C2 73.9(4) . . . . ?
O4 Ho1 O5 C17 13.8(4) . . . . ?
O4 Ho1 O5 C19 -166.9(7) . . . . ?
O4 Ho1 O9 C20 -177.7(6) . . . . ?
O4 Ho1 O11 C22 69.6(5) . . . . ?
O4 Ho1 O1 C1 23.9(5) . . . . ?
O4 Ho1 O1 C3 -156.6(4) . . . . ?
O4 Cu2 O7 Ho1 27.19(15) . . . . ?
O4 Cu2 O7 Cu3 133.2(2) . . . . ?
O4 Cu2 O3 Cu1 149.7(8) . . . 3_675 ?
O4 Cu2 O3 C10 -83.9(10) . . . . ?
O4 Cu2 N2 C11 152.1(4) . . . . ?
O4 Cu2 N2 C12 27.7(4) . . . . ?
O4 Cu2 O10 C22 6.7(6) . . . . ?
O4 C18 C13 C12 -0.4(9) . . . . ?
O4 C18 C13 C14 -178.6(5) . . . . ?
O2 Ho1 Cu3 Ho1 171(100) . . . 3_675 ?
O2 Ho1 Cu3 O6 75.0(2) . . . . ?
O2 Ho1 Cu3 O6 -105.0(2) . . . 3_675 ?
O2 Ho1 Cu3 O7 84.05(19) . . . 3_675 ?
O2 Ho1 Cu3 O7 -95.95(19) . . . . ?
O2 Ho1 Cu2 O7 18.14(18) . . . . ?
O2 Ho1 Cu2 O3 47.1(2) . . . . ?
O2 Ho1 Cu2 N2 -151.5(2) . . . . ?
O2 Ho1 Cu2 O4 -121.07(19) . . . . ?
O2 Ho1 Cu2 O10 115.16(19) . . . . ?
O2 Ho1 Cu1 O6 -146.4(2) . . . . ?
O2 Ho1 Cu1 O3 -157.6(2) . . . 3_675 ?
O2 Ho1 Cu1 O8 105.8(2) . . . . ?
O2 Ho1 Cu1 N1 29.8(2) . . . . ?
O2 Ho1 O6 Cu3 -91.66(18) . . . . ?
O2 Ho1 O6 Cu1 20.35(15) . . . . ?
O2 Ho1 O7 Cu3 74.65(15) . . . . ?
O2 Ho1 O7 Cu2 -163.16(17) . . . . ?
O2 Ho1 O4 Cu2 79.97(19) . . . . ?
O2 Ho1 O4 C18 -139.7(4) . . . . ?
O2 Ho1 O5 C17 133.4(4) . . . . ?
O2 Ho1 O5 C19 -47.3(7) . . . . ?
O2 Ho1 O9 C20 -36.1(7) . . . . ?
O2 Ho1 O11 C22 -72.7(6) . . . . ?
O2 Ho1 O1 C1 162.5(6) . . . . ?
O2 Ho1 O1 C3 -18.0(4) . . . . ?
O2 Cu1 O6 Ho1 -22.47(16) . . . . ?
O2 Cu1 O6 Cu3 84.1(2) . . . . ?
O2 Cu1 O8 C20 40.7(5) . . . . ?
O2 Cu1 N1 C9 -153.1(4) . . . . ?
O2 Cu1 N1 C8 -26.4(4) . . . . ?
O2 C2 C3 O1 -0.8(8) . . . . ?
O2 C2 C3 C4 -178.7(5) . . . . ?
O8 Cu1 O6 Ho1 71.10(18) . . . . ?
O8 Cu1 O6 Cu3 177.65(19) . . . . ?
O8 Cu1 O2 Ho1 -72.49(17) . . . . ?
O8 Cu1 O2 C2 69.0(4) . . . . ?
O8 Cu1 N1 C9 112.9(4) . . . . ?
O8 Cu1 N1 C8 -120.4(4) . . . . ?
O5 Ho1 Cu3 Ho1 -17(100) . . . 3_675 ?
O5 Ho1 Cu3 O6 -112.9(3) . . . . ?
O5 Ho1 Cu3 O6 67.1(3) . . . 3_675 ?
O5 Ho1 Cu3 O7 -103.9(3) . . . 3_675 ?
O5 Ho1 Cu3 O7 76.1(3) . . . . ?
O5 Ho1 Cu2 O7 161.21(19) . . . . ?
O5 Ho1 Cu2 O3 -169.8(2) . . . . ?
O5 Ho1 Cu2 N2 -8.4(2) . . . . ?
O5 Ho1 Cu2 O4 22.00(19) . . . . ?
O5 Ho1 Cu2 O10 -101.8(2) . . . . ?
O5 Ho1 Cu1 O6 123.1(3) . . . . ?
O5 Ho1 Cu1 O3 112.0(2) . . . 3_675 ?
O5 Ho1 Cu1 O2 -90.5(2) . . . . ?
O5 Ho1 Cu1 O8 15.4(2) . . . . ?
O5 Ho1 Cu1 N1 -60.6(3) . . . . ?
O5 Ho1 O6 Cu3 137.9(2) . . . . ?
O5 Ho1 O6 Cu1 -110.0(3) . . . . ?
O5 Ho1 O7 Cu3 -148.24(17) . . . . ?
O5 Ho1 O7 Cu2 -26.0(3) . . . . ?
O5 Ho1 O4 Cu2 -156.1(2) . . . . ?
O5 Ho1 O4 C18 -15.8(4) . . . . ?
O5 Ho1 O2 Cu1 127.05(17) . . . . ?
O5 Ho1 O2 C2 -15.0(4) . . . . ?
O5 Ho1 O9 C20 -172.6(7) . . . . ?
O5 Ho1 O11 C22 136.9(5) . . . . ?
O5 Ho1 O1 C1 -43.5(5) . . . . ?
O5 Ho1 O1 C3 136.0(4) . . . . ?
O5 C17 C18 O4 -2.3(8) . . . . ?
O5 C17 C18 C13 -179.6(5) . . . . ?
O5 C17 C16 C15 -178.9(6) . . . . ?
N1 Cu1 O6 Ho1 -41(3) . . . . ?
N1 Cu1 O6 Cu3 65(3) . . . . ?
N1 Cu1 O2 Ho1 -158.80(17) . . . . ?
N1 Cu1 O2 C2 -17.3(4) . . . . ?
N1 Cu1 O8 C20 134.5(5) . . . . ?
N1 C8 C7 C2 -54.6(8) . . . . ?
N1 C8 C7 C6 130.8(6) . . . . ?
O9 Ho1 Cu3 Ho1 101(100) . . . 3_675 ?
O9 Ho1 Cu3 O6 4.9(2) . . . . ?
O9 Ho1 Cu3 O6 -175.1(2) . . . 3_675 ?
O9 Ho1 Cu3 O7 -166.1(2) . . . . ?
O9 Ho1 Cu3 O7 13.9(2) . . . 3_675 ?
O9 Ho1 Cu2 O7 -131.2(4) . . . . ?
O9 Ho1 Cu2 O3 -102.2(4) . . . . ?
O9 Ho1 Cu2 N2 59.2(4) . . . . ?
O9 Ho1 Cu2 O4 89.6(4) . . . . ?
O9 Ho1 Cu2 O10 -34.2(4) . . . . ?
O9 Ho1 Cu1 O6 108.5(2) . . . . ?
O9 Ho1 Cu1 O3 97.3(2) . . . 3_675 ?
O9 Ho1 Cu1 O2 -105.1(2) . . . . ?
O9 Ho1 Cu1 O8 0.74(17) . . . . ?
O9 Ho1 Cu1 N1 -75.3(2) . . . . ?
O9 Ho1 O6 Cu3 -175.71(19) . . . . ?
O9 Ho1 O6 Cu1 -63.69(19) . . . . ?
O9 Ho1 O7 Cu3 27.1(4) . . . . ?
O9 Ho1 O7 Cu2 149.3(3) . . . . ?
O9 Ho1 O4 Cu2 -150.8(2) . . . . ?
O9 Ho1 O4 C18 -10.4(5) . . . . ?
O9 Ho1 O2 Cu1 66.28(17) . . . . ?
O9 Ho1 O2 C2 -75.8(4) . . . . ?
O9 Ho1 O5 C17 -162.6(4) . . . . ?
O9 Ho1 O5 C19 16.7(7) . . . . ?
O9 Ho1 O11 C22 -149.5(5) . . . . ?
O9 Ho1 O1 C1 -116.6(5) . . . . ?
O9 Ho1 O1 C3 63.0(4) . . . . ?
O11 Ho1 Cu3 Ho1 15(100) . . . 3_675 ?
O11 Ho1 Cu3 O6 -80.7(2) . . . . ?
O11 Ho1 Cu3 O6 99.3(2) . . . 3_675 ?
O11 Ho1 Cu3 O7 -71.6(2) . . . 3_675 ?
O11 Ho1 Cu3 O7 108.4(2) . . . . ?
O11 Ho1 Cu2 O7 -123.60(19) . . . . ?
O11 Ho1 Cu2 O3 -94.6(2) . . . . ?
O11 Ho1 Cu2 N2 66.8(2) . . . . ?
O11 Ho1 Cu2 O4 97.19(19) . . . . ?
O11 Ho1 Cu2 O10 -26.6(2) . . . . ?
O11 Ho1 Cu1 O6 25.4(2) . . . . ?
O11 Ho1 Cu1 O3 14.3(2) . . . 3_675 ?
O11 Ho1 Cu1 O2 171.9(2) . . . . ?
O11 Ho1 Cu1 O8 -82.29(18) . . . . ?
O11 Ho1 Cu1 N1 -158.3(2) . . . . ?
O11 Ho1 O6 Cu3 92.53(19) . . . . ?
O11 Ho1 O6 Cu1 -155.5(2) . . . . ?
O11 Ho1 O7 Cu3 -69.92(17) . . . . ?
O11 Ho1 O7 Cu2 52.27(17) . . . . ?
O11 Ho1 O4 Cu2 -73.19(17) . . . . ?
O11 Ho1 O4 C18 67.1(4) . . . . ?
O11 Ho1 O2 Cu1 -13.1(3) . . . . ?
O11 Ho1 O2 C2 -155.2(4) . . . . ?
O11 Ho1 O5 C17 -69.1(4) . . . . ?
O11 Ho1 O5 C19 110.2(7) . . . . ?
O11 Ho1 O9 C20 108.7(7) . . . . ?
O11 Ho1 O1 C1 -25.0(7) . . . . ?
O11 Ho1 O1 C3 154.5(4) . . . . ?
C17 C18 C13 C12 176.9(6) . . . . ?
C17 C18 C13 C14 -1.3(9) . . . . ?
O1 Ho1 Cu3 Ho1 -148(100) . . . 3_675 ?
O1 Ho1 Cu3 O6 116.6(2) . . . . ?
O1 Ho1 Cu3 O6 -63.4(2) . . . 3_675 ?
O1 Ho1 Cu3 O7 125.6(2) . . . 3_675 ?
O1 Ho1 Cu3 O7 -54.4(2) . . . . ?
O1 Ho1 Cu2 O7 86.74(18) . . . . ?
O1 Ho1 Cu2 O3 115.7(2) . . . . ?
O1 Ho1 Cu2 N2 -82.9(2) . . . . ?
O1 Ho1 Cu2 O4 -52.48(18) . . . . ?
O1 Ho1 Cu2 O10 -176.25(19) . . . . ?
O1 Ho1 Cu1 O6 -164.2(2) . . . . ?
O1 Ho1 Cu1 O3 -175.3(2) . . . 3_675 ?
O1 Ho1 Cu1 O2 -17.74(19) . . . . ?
O1 Ho1 Cu1 O8 88.10(16) . . . . ?
O1 Ho1 Cu1 N1 12.1(2) . . . . ?
O1 Ho1 O6 Cu3 -90.8(2) . . . . ?
O1 Ho1 O6 Cu1 21.2(3) . . . . ?
O1 Ho1 O7 Cu3 136.66(15) . . . . ?
O1 Ho1 O7 Cu2 -101.14(16) . . . . ?
O1 Ho1 O4 Cu2 128.92(17) . . . . ?
O1 Ho1 O4 C18 -90.7(4) . . . . ?
O1 Ho1 O2 Cu1 160.6(2) . . . . ?
O1 Ho1 O2 C2 18.5(4) . . . . ?
O1 Ho1 O5 C17 101.8(4) . . . . ?
O1 Ho1 O5 C19 -78.9(7) . . . . ?
O1 Ho1 O9 C20 -100.7(7) . . . . ?
O1 Ho1 O11 C22 118.9(5) . . . . ?
C18 C17 C16 C15 1.4(11) . . . . ?
C18 C13 C12 N2 52.8(8) . . . . ?
C18 C13 C14 C15 1.0(10) . . . . ?
C9 N1 C8 C7 -176.3(5) . . . . ?
C9 C10 C11 N2 74.0(6) 3_675 . . . ?
C8 N1 C9 C10 -162.8(5) . . . 3_675 ?
C8 C7 C2 O2 5.8(9) . . . . ?
C8 C7 C2 C3 -172.9(6) . . . . ?
C8 C7 C6 C5 172.8(6) . . . . ?
C1 O1 C3 C2 -163.8(6) . . . . ?
C1 O1 C3 C4 14.0(9) . . . . ?
C7 C2 C3 O1 177.9(5) . . . . ?
C7 C2 C3 C4 0.1(9) . . . . ?
C11 N2 C12 C13 175.3(5) . . . . ?
C2 C7 C6 C5 -1.9(9) . . . . ?
O10 Cu2 O7 Ho1 -74.13(18) . . . . ?
O10 Cu2 O7 Cu3 31.8(2) . . . . ?
O10 Cu2 O3 Cu1 -30.7(2) . . . 3_675 ?
O10 Cu2 O3 C10 95.6(4) . . . . ?
O10 Cu2 N2 C11 -106.7(4) . . . . ?
O10 Cu2 N2 C12 128.8(4) . . . . ?
O10 Cu2 O4 Ho1 54.5(2) . . . . ?
O10 Cu2 O4 C18 -84.5(4) . . . . ?
C5 C4 C3 O1 -179.5(6) . . . . ?
C5 C4 C3 C2 -1.9(10) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C12 N2 C11 C10 165.8(5) . . . . ?
C12 C13 C14 C15 -177.2(7) . . . . ?
C6 C7 C2 O2 -179.5(5) . . . . ?
C6 C7 C2 C3 1.8(8) . . . . ?
C6 C5 C4 C3 1.9(10) . . . . ?
C16 C15 C14 C13 0.5(11) . . . . ?
C16 C17 C18 O4 177.5(6) . . . . ?
C16 C17 C18 C13 0.1(9) . . . . ?
C14 C15 C16 C17 -1.7(12) . . . . ?
C14 C13 C12 N2 -129.1(6) . . . . ?
C19 O5 C17 C18 169.3(7) . . . . ?
C19 O5 C17 C16 -10.4(10) . . . . ?

_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_cueu_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1481408'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         
'C46 H62 Cu5 Eu2 N4 O22, 2(F6 P), 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C50 H78 Cu5 Eu2 F12 N4 O26 P2'
_chemical_formula_weight         2062.75
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Eu -0.00847 3.77655 24.62740 19.08860 13.76030 2.92270 2.38790 0.19420 13.75460
123.17400 2.57450008392
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.5585(19)
_cell_length_b                   14.859(3)
_cell_length_c                   14.869(3)
_cell_angle_alpha                63.43(3)
_cell_angle_beta                 71.39(3)
_cell_angle_gamma                84.76(3)
_cell_volume                     1786.8(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9064
_cell_measurement_theta_min      1.6620
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.9168
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1025.5032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6272
_diffrn_reflns_theta_full        25.0084
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0661
	          2theta: -19.8988
scan:
	Number of images: 150
	           Slice: -110.0000 - 40.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0661
	          2theta: -19.8988
scan:
	Number of images: 100
	           Slice: -110.0000 - -10.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0661
	          2theta: -19.8988
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             8406
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0793
_diffrn_orient_matrix_UB_12      -0.0682
_diffrn_orient_matrix_UB_13      -0.0360
_diffrn_orient_matrix_UB_21      -0.0495
_diffrn_orient_matrix_UB_22      0.0558
_diffrn_orient_matrix_UB_23      -0.0107
_diffrn_orient_matrix_UB_31      0.0606
_diffrn_orient_matrix_UB_32      -0.0034
_diffrn_orient_matrix_UB_33      -0.0509
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5245
_reflns_number_total             6272
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.0789
_refine_diff_density_min         -1.7127
_refine_diff_density_rms         0.1606
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             12.2528
_refine_ls_goodness_of_fit_ref   0.9553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      0.9553
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0833
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13a,H13b)
2.b Ternary CH refined with riding coordinates:
 N2(H2), N1(H1), C10(H10)
2.c Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C24(H24a,H24b)
2.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C5(H5), C6(H6a), C15(H15), C14(H14)
2.e Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C23(H23a,H23b,
 H23c), C25(H25a,H25b,H25c)
2.f Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Eu1 Eu 0.34540(2) 0.631369(14) 0.640874(15) 0.01029(8) Uani 1.000000 1 . . .
Cu2 Cu 0.39986(5) 0.71823(3) 0.37895(4) 0.01128(13) Uani 1.000000 1 . . .
Cu3 Cu 0.5 0.5 0.5 0.01037(16) Uani 1.000000 2 S T P
Cu1 Cu 0.51105(5) 0.42151(3) 0.75448(4) 0.01113(12) Uani 1.000000 1 . . .
P1 P -0.23932(16) 0.90211(10) 0.83422(11) 0.0344(3) Uani 1.000000 1 . . .
C1 C 0.1080(5) 0.7305(3) 0.8129(3) 0.0199(10) Uani 1.000000 1 . . .
H1a H 0.1363(18) 0.7615(14) 0.8495(18) 0.0299(15) Uiso 1.000000 1 GR . .
H1b H 0.112(2) 0.7807(11) 0.7432(3) 0.0299(15) Uiso 1.000000 1 GR . .
H1c H 0.0093(6) 0.7003(4) 0.8513(18) 0.0299(15) Uiso 1.000000 1 GR . .
C2 C 0.3401(5) 0.5166(3) 0.8881(3) 0.0130(9) Uani 1.000000 1 . . .
O3 O 0.3618(3) 0.67508(19) 0.2838(2) 0.0121(6) Uani 1.000000 1 . . .
O7 O 0.3371(3) 0.5864(2) 0.5048(2) 0.0110(6) Uani 1.000000 1 . . .
O6 O 0.5414(4) 0.5267(2) 0.6061(2) 0.0131(7) Uani 1.000000 1 . . .
O5 O 0.5020(3) 0.7671(2) 0.6273(2) 0.0153(6) Uani 1.000000 1 . . .
O1 O 0.2087(3) 0.65387(19) 0.8048(2) 0.0149(6) Uani 1.000000 1 . . .
O4 O 0.4923(3) 0.73993(19) 0.4678(2) 0.0127(6) Uani 1.000000 1 . . .
N2 N 0.4789(4) 0.8492(2) 0.2552(3) 0.0145(8) Uani 1.000000 1 . . .
H2 H 0.4145(4) 0.8969(2) 0.2609(3) 0.0174(9) Uiso 1.000000 1 R . .
O9 O 0.1712(3) 0.4958(2) 0.7296(2) 0.0175(7) Uani 1.000000 1 . . .
N1 N 0.5005(4) 0.3284(2) 0.9039(3) 0.0133(8) Uani 1.000000 1 . . .
H1 H 0.4170(4) 0.2873(2) 0.9336(3) 0.0159(9) Uiso 1.000000 1 R . .
C8 C 0.4951(5) 0.3779(3) 0.9712(4) 0.0165(10) Uani 1.000000 1 . . .
C18 C 0.5610(4) 0.8272(3) 0.4432(3) 0.0122(9) Uani 1.000000 1 . . .
O8 O 0.3089(3) 0.3628(2) 0.7496(3) 0.0281(8) Uani 1.000000 1 . . .
C16 C 0.6458(5) 0.9293(3) 0.5086(4) 0.0207(10) Uani 1.000000 1 . . .
H16 H 0.6518(5) 0.9388(3) 0.5650(4) 0.0248(12) Uiso 1.000000 1 R . .
C7 C 0.3636(4) 0.4398(3) 0.9801(3) 0.0132(9) Uani 1.000000 1 . . .
C20 C 0.1875(5) 0.4018(3) 0.7579(3) 0.0163(9) Uani 1.000000 1 . . .
C10 C 0.3574(5) 0.7650(3) 0.1899(3) 0.0132(9) Uani 1.000000 1 . . .
H10 H 0.2630(5) 0.7959(3) 0.2047(3) 0.0158(11) Uiso 1.000000 1 R . .
C11 C 0.4833(5) 0.8381(3) 0.1602(3) 0.0172(10) Uani 1.000000 1 . . .
H11a H 0.4735(5) 0.9030(3) 0.1047(3) 0.0206(12) Uiso 1.000000 1 R . .
H11b H 0.5770(5) 0.8129(3) 0.1340(3) 0.0206(12) Uiso 1.000000 1 R . .
F3 F -0.2197(4) 0.8144(2) 0.9418(2) 0.0557(10) Uani 1.000000 1 . . .
C13 C 0.6259(5) 0.8991(3) 0.3392(3) 0.0160(9) Uani 1.000000 1 . . .
C17 C 0.5723(5) 0.8442(3) 0.5262(3) 0.0144(9) Uani 1.000000 1 . . .
C4 C 0.1286(5) 0.5655(3) 0.9974(3) 0.0166(9) Uani 1.000000 1 . . .
H4 H 0.0524(5) 0.6082(3) 1.0031(3) 0.0199(11) Uiso 1.000000 1 R . .
C5 C 0.1504(5) 0.4859(3) 1.0882(3) 0.0183(10) Uani 1.000000 1 . . .
H5 H 0.0865(5) 0.4745(3) 1.1548(3) 0.0219(12) Uiso 1.000000 1 R . .
F2 F -0.4111(4) 0.8727(3) 0.8775(3) 0.0856(15) Uani 1.000000 1 . . .
F5 F -0.2654(4) 0.9850(3) 0.7276(3) 0.0810(14) Uani 1.000000 1 . . .
C12 C 0.6262(5) 0.8817(3) 0.2478(3) 0.0187(10) Uani 1.000000 1 . . .
H12a H 0.6949(5) 0.8306(3) 0.2429(3) 0.0224(12) Uiso 1.000000 1 R . .
H12b H 0.6617(5) 0.9435(3) 0.1831(3) 0.0224(12) Uiso 1.000000 1 R . .
F1 F -0.2081(5) 0.8250(3) 0.7841(3) 0.0727(12) Uani 1.000000 1 . . .
C3 C 0.2218(5) 0.5786(3) 0.9006(3) 0.0123(9) Uani 1.000000 1 . . .
C19 C 0.5265(5) 0.7742(3) 0.7143(3) 0.0226(11) Uani 1.000000 1 . . .
H19a H 0.481(3) 0.8323(12) 0.7208(14) 0.0339(16) Uiso 1.000000 1 GR . .
H19b H 0.484(3) 0.7146(10) 0.7785(5) 0.0339(16) Uiso 1.000000 1 GR . .
H19c H 0.6309(5) 0.780(2) 0.7019(11) 0.0339(16) Uiso 1.000000 1 GR . .
C6 C 0.2665(5) 0.4246(3) 1.0792(3) 0.0171(10) Uani 1.000000 1 . . .
H6a H 0.2801(5) 0.3724(3) 1.1400(3) 0.0205(12) Uiso 1.000000 1 R . .
C15 C 0.7105(5) 1.0002(3) 0.4050(3) 0.0226(11) Uani 1.000000 1 . . .
H15 H 0.7614(5) 1.0577(3) 0.3914(3) 0.0271(13) Uiso 1.000000 1 R . .
C14 C 0.6993(5) 0.9856(3) 0.3224(3) 0.0206(10) Uani 1.000000 1 . . .
H14 H 0.7416(5) 1.0344(3) 0.2534(3) 0.0248(12) Uiso 1.000000 1 R . .
C21 C 0.0490(5) 0.3349(3) 0.8044(4) 0.0311(12) Uani 1.000000 1 . . .
H21a H 0.035(2) 0.2919(17) 0.8780(7) 0.0466(18) Uiso 1.000000 1 GR . .
H21b H -0.0343(7) 0.3757(3) 0.797(2) 0.0466(18) Uiso 1.000000 1 GR . .
H21c H 0.0578(15) 0.2943(17) 0.7678(17) 0.0466(18) Uiso 1.000000 1 GR . .
F4 F -0.0689(4) 0.9293(3) 0.7921(3) 0.0732(12) Uani 1.000000 1 . . .
C9 C 0.6289(5) 0.2653(3) 0.8969(3) 0.0150(9) Uani 1.000000 1 . . .
H9a H 0.617(4) 0.208(3) 0.971(3) 0.0180(11) Uiso 1.000000 1 R . .
O2 O 0.4273(3) 0.53281(19) 0.7899(2) 0.0112(6) Uani 1.000000 1 . . .
O10 O 0.1778(3) 0.7803(2) 0.4262(2) 0.0164(6) Uani 1.000000 1 . . .
O11 O 0.1802(3) 0.7504(2) 0.5870(2) 0.0179(7) Uani 1.000000 1 . . .
C22 C 0.1383(4) 0.7982(3) 0.5056(3) 0.0142(9) Uani 1.000000 1 . . .
C23 C 0.0347(5) 0.8804(3) 0.5072(4) 0.0265(11) Uani 1.000000 1 . . .
H23a H 0.0908(5) 0.9435(5) 0.475(2) 0.0398(17) Uiso 1.000000 1 GR . .
H23b H -0.031(2) 0.8849(14) 0.4686(19) 0.0398(17) Uiso 1.000000 1 GR . .
H23c H -0.021(2) 0.8653(11) 0.5790(4) 0.0398(17) Uiso 1.000000 1 GR . .
O12 O 0.8261(3) 0.5837(2) 0.4970(2) 0.0273(8) Uani 1.000000 1 . . .
H12 H 0.836(5) 0.6428(8) 0.453(3) 0.0410(12) Uiso 1.000000 1 GR . .
O13 O 0.9459(4) 0.7758(3) 0.3534(3) 0.0409(10) Uani 1.000000 1 . . .
H13a H 0.925(5) 0.8340(15) 0.314(4) 0.0614(15) Uiso 1.000000 1 G . .
H13b H 1.028(3) 0.780(3) 0.362(4) 0.0614(15) Uiso 1.000000 1 G . .
C25 C 0.8407(5) 0.6259(4) 0.6344(4) 0.0333(13) Uani 1.000000 1 . . .
H25a H 0.7450(14) 0.5949(14) 0.6819(16) 0.050(2) Uiso 1.000000 1 GR . .
H25b H 0.9039(17) 0.6229(19) 0.6744(18) 0.050(2) Uiso 1.000000 1 GR . .
H25c H 0.831(3) 0.6951(6) 0.5891(4) 0.050(2) Uiso 1.000000 1 GR . .
C24 C 0.9073(5) 0.5707(4) 0.5677(4) 0.0313(13) Uani 1.000000 1 . . .
H24a H 0.9073(5) 0.4994(4) 0.6138(4) 0.0376(15) Uiso 1.000000 1 R . .
H24b H 1.0091(5) 0.5958(4) 0.5270(4) 0.0376(15) Uiso 1.000000 1 R . .
F6 F -0.2680(5) 0.9787(3) 0.8824(4) 0.1058(17) Uani 1.000000 1 . . .
H8a H 0.584(4) 0.417(3) 0.937(3) 0.007(11) Uiso 1.000000 1 . . .
H6 H 0.610(5) 0.546(3) 0.584(4) 0.010(15) Uiso 1.000000 1 . . .
H8b H 0.486(4) 0.329(3) 1.045(3) 0.012(11) Uiso 1.000000 1 . . .
H7 H 0.280(6) 0.567(4) 0.501(4) 0.033(19) Uiso 1.000000 1 . . .
H9b H 0.706(5) 0.299(3) 0.883(3) 0.009(11) Uiso 1.000000 1 . . .


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
Eu1 Cu2 3.3817(12) . ?
Eu1 Cu3 3.3967(10) . ?
Eu1 Cu1 3.3433(13) . ?
Eu1 O7 2.423(3) . ?
Eu1 O6 2.401(3) . ?
Eu1 O5 2.519(3) . ?
Eu1 O1 2.525(3) . ?
Eu1 O4 2.364(3) . ?
Eu1 O9 2.325(3) . ?
Eu1 O2 2.380(3) . ?
Eu1 O11 2.300(3) . ?
Cu2 O3 1.931(3) . ?
Cu2 O7 1.979(3) . ?
Cu2 O4 1.951(3) . ?
Cu2 N2 1.981(3) . ?
Cu2 O10 2.263(3) . ?
Cu3 O7 1.930(3) 2_666 ?
Cu3 O7 1.930(3) . ?
Cu3 O6 1.947(3) 2_666 ?
Cu3 O6 1.947(3) . ?
Cu1 O3 1.957(3) 2_666 ?
Cu1 O6 1.996(3) . ?
Cu1 N1 1.999(3) . ?
Cu1 O8 2.225(3) . ?
Cu1 O2 1.981(3) . ?
P1 F3 1.605(3) . ?
P1 F2 1.583(4) . ?
P1 F5 1.594(3) . ?
P1 F1 1.586(4) . ?
P1 F4 1.565(4) . ?
P1 F6 1.559(4) . ?
C1 O1 1.444(5) . ?
C2 C7 1.407(5) . ?
C2 C3 1.412(6) . ?
C2 O2 1.352(5) . ?
O3 C10 1.448(4) . ?
O5 C17 1.407(5) . ?
O5 C19 1.435(5) . ?
O1 C3 1.399(4) . ?
O4 C18 1.351(5) . ?
N2 C11 1.481(5) . ?
N2 C12 1.484(5) . ?
O9 C20 1.276(5) . ?
N1 C8 1.471(5) . ?
N1 C9 1.480(5) . ?
C8 C7 1.494(6) . ?
C18 C13 1.396(5) . ?
C18 C17 1.403(6) . ?
O8 C20 1.244(5) . ?
C16 C17 1.382(6) . ?
C16 C15 1.387(6) . ?
C7 C6 1.397(6) . ?
C20 C21 1.504(6) . ?
C10 C11 1.514(6) . ?
C10 C9 1.512(6) 2_666 ?
C13 C12 1.493(6) . ?
C13 C14 1.403(6) . ?
C4 C5 1.404(5) . ?
C4 C3 1.366(6) . ?
C5 C6 1.382(6) . ?
C15 C14 1.377(6) . ?
O10 C22 1.258(5) . ?
O11 C22 1.272(5) . ?
C22 C23 1.504(6) . ?
O12 C24 1.435(5) . ?
C25 C24 1.514(6) . ?

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
Cu3 Eu1 Cu2 55.564(9) . . ?
Cu1 Eu1 Cu2 116.362(13) . . ?
Cu1 Eu1 Cu3 61.773(9) . . ?
O7 Eu1 Cu2 35.21(7) . . ?
O7 Eu1 Cu3 33.77(7) . . ?
O7 Eu1 Cu1 92.00(7) . . ?
O6 Eu1 Cu2 82.04(7) . . ?
O6 Eu1 Cu3 34.07(7) . . ?
O6 Eu1 Cu1 36.17(7) . . ?
O6 Eu1 O7 67.80(10) . . ?
O5 Eu1 Cu2 97.31(6) . . ?
O5 Eu1 Cu3 118.69(7) . . ?
O5 Eu1 Cu1 102.94(6) . . ?
O5 Eu1 O7 129.62(9) . . ?
O5 Eu1 O6 97.51(10) . . ?
O1 Eu1 Cu2 145.36(6) . . ?
O1 Eu1 Cu3 155.90(6) . . ?
O1 Eu1 Cu1 98.13(6) . . ?
O1 Eu1 O7 148.62(10) . . ?
O1 Eu1 O6 132.36(9) . . ?
O1 Eu1 O5 76.83(9) . . ?
O4 Eu1 Cu2 34.24(6) . . ?
O4 Eu1 Cu3 69.08(7) . . ?
O4 Eu1 Cu1 112.74(7) . . ?
O4 Eu1 O7 65.35(9) . . ?
O4 Eu1 O6 78.06(10) . . ?
O4 Eu1 O5 64.47(9) . . ?
O4 Eu1 O1 134.42(9) . . ?
O9 Eu1 Cu2 107.31(7) . . ?
O9 Eu1 Cu3 81.23(7) . . ?
O9 Eu1 Cu1 71.51(7) . . ?
O9 Eu1 O7 75.66(10) . . ?
O9 Eu1 O6 91.69(10) . . ?
O9 Eu1 O5 154.71(9) . . ?
O9 Eu1 O1 79.56(9) . . ?
O9 Eu1 O4 140.76(10) . . ?
O2 Eu1 Cu2 148.55(7) . . ?
O2 Eu1 Cu3 97.14(6) . . ?
O2 Eu1 Cu1 35.73(6) . . ?
O2 Eu1 O7 127.43(9) . . ?
O2 Eu1 O6 67.03(9) . . ?
O2 Eu1 O5 81.81(8) . . ?
O2 Eu1 O1 65.34(9) . . ?
O2 Eu1 O4 127.24(9) . . ?
O2 Eu1 O9 80.21(9) . . ?
O11 Eu1 Cu2 69.17(7) . . ?
O11 Eu1 Cu3 119.65(7) . . ?
O11 Eu1 Cu1 166.07(7) . . ?
O11 Eu1 O7 86.62(10) . . ?
O11 Eu1 O6 151.14(10) . . ?
O11 Eu1 O5 88.49(10) . . ?
O11 Eu1 O1 76.50(9) . . ?
O11 Eu1 O4 79.23(10) . . ?
O11 Eu1 O9 94.75(10) . . ?
O11 Eu1 O2 141.81(10) . . ?
O3 Cu2 Eu1 139.12(8) . . ?
O7 Cu2 Eu1 44.90(9) . . ?
O7 Cu2 O3 94.73(12) . . ?
O4 Cu2 Eu1 42.99(8) . . ?
O4 Cu2 O3 162.59(12) . . ?
O4 Cu2 O7 82.26(11) . . ?
N2 Cu2 Eu1 132.86(10) . . ?
N2 Cu2 O3 87.90(12) . . ?
N2 Cu2 O7 175.20(13) . . ?
N2 Cu2 O4 94.04(12) . . ?
O10 Cu2 Eu1 80.18(7) . . ?
O10 Cu2 O3 98.29(11) . . ?
O10 Cu2 O7 91.73(11) . . ?
O10 Cu2 O4 98.94(11) . . ?
O10 Cu2 N2 91.87(12) . . ?
Eu1 Cu3 Eu1 180.0 2_666 . ?
O7 Cu3 Eu1 135.75(9) 2_666 . ?
O7 Cu3 Eu1 135.75(9) . 2_666 ?
O7 Cu3 Eu1 44.25(9) 2_666 2_666 ?
O7 Cu3 Eu1 44.25(9) . . ?
O7 Cu3 O7 180.0 2_666 . ?
O6 Cu3 Eu1 136.30(9) 2_666 . ?
O6 Cu3 Eu1 136.30(9) . 2_666 ?
O6 Cu3 Eu1 43.70(9) 2_666 2_666 ?
O6 Cu3 Eu1 43.70(9) . . ?
O6 Cu3 O7 92.10(13) 2_666 . ?
O6 Cu3 O7 92.10(13) . 2_666 ?
O6 Cu3 O7 87.90(13) . . ?
O6 Cu3 O7 87.90(13) 2_666 2_666 ?
O6 Cu3 O6 180.0 . 2_666 ?
O3 Cu1 Eu1 139.32(8) 2_666 . ?
O6 Cu1 Eu1 45.25(9) . . ?
O6 Cu1 O3 95.73(12) . 2_666 ?
N1 Cu1 Eu1 134.23(10) . . ?
N1 Cu1 O3 86.12(12) . 2_666 ?
N1 Cu1 O6 171.93(13) . . ?
O8 Cu1 Eu1 76.99(8) . . ?
O8 Cu1 O3 94.07(12) . 2_666 ?
O8 Cu1 O6 88.70(13) . . ?
O8 Cu1 N1 99.02(13) . . ?
O2 Cu1 Eu1 44.56(7) . . ?
O2 Cu1 O3 166.37(11) . 2_666 ?
O2 Cu1 O6 83.20(11) . . ?
O2 Cu1 N1 93.15(12) . . ?
O2 Cu1 O8 99.49(11) . . ?
F2 P1 F3 90.21(18) . . ?
F5 P1 F3 176.7(2) . . ?
F5 P1 F2 87.3(2) . . ?
F1 P1 F3 89.43(19) . . ?
F1 P1 F2 91.0(2) . . ?
F1 P1 F5 88.5(2) . . ?
F4 P1 F3 89.1(2) . . ?
F4 P1 F2 179.1(2) . . ?
F4 P1 F5 93.4(2) . . ?
F4 P1 F1 88.3(2) . . ?
F6 P1 F3 90.9(2) . . ?
F6 P1 F2 89.7(3) . . ?
F6 P1 F5 91.2(2) . . ?
F6 P1 F1 179.2(3) . . ?
F6 P1 F4 90.9(2) . . ?
C3 C2 C7 117.8(4) . . ?
O2 C2 C7 122.3(4) . . ?
O2 C2 C3 119.9(3) . . ?
Cu1 O3 Cu2 119.27(13) 2_666 . ?
C10 O3 Cu2 107.2(2) . . ?
C10 O3 Cu1 110.6(2) . 2_666 ?
Cu2 O7 Eu1 99.89(12) . . ?
Cu3 O7 Eu1 101.98(12) . . ?
Cu3 O7 Cu2 107.84(15) . . ?
Cu3 O6 Eu1 102.23(13) 2_666 . ?
Cu1 O6 Eu1 98.57(13) . . ?
Cu1 O6 Cu3 122.72(16) . 2_666 ?
C17 O5 Eu1 118.3(2) . . ?
C19 O5 Eu1 125.9(2) . . ?
C19 O5 C17 115.8(3) . . ?
C1 O1 Eu1 127.6(2) . . ?
C3 O1 Eu1 116.4(2) . . ?
C3 O1 C1 115.8(3) . . ?
Cu2 O4 Eu1 102.77(11) . . ?
C18 O4 Eu1 123.4(2) . . ?
C18 O4 Cu2 125.4(2) . . ?
C11 N2 Cu2 106.8(2) . . ?
C12 N2 Cu2 112.9(2) . . ?
C12 N2 C11 111.8(3) . . ?
C20 O9 Eu1 130.6(3) . . ?
C8 N1 Cu1 115.2(2) . . ?
C9 N1 Cu1 105.7(2) . . ?
C9 N1 C8 112.5(3) . . ?
C7 C8 N1 112.4(3) . . ?
C13 C18 O4 123.0(4) . . ?
C17 C18 O4 118.3(3) . . ?
C17 C18 C13 118.7(4) . . ?
C20 O8 Cu1 125.4(3) . . ?
C15 C16 C17 118.6(4) . . ?
C8 C7 C2 119.8(4) . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 C8 120.7(4) . . ?
O8 C20 O9 124.5(4) . . ?
C21 C20 O9 116.8(4) . . ?
C21 C20 O8 118.7(4) . . ?
C11 C10 O3 108.3(3) . . ?
C9 C10 O3 108.1(3) 2_666 . ?
C9 C10 C11 111.8(3) 2_666 . ?
C10 C11 N2 108.8(3) . . ?
C12 C13 C18 120.9(4) . . ?
C14 C13 C18 118.4(4) . . ?
C14 C13 C12 120.5(4) . . ?
C18 C17 O5 113.6(3) . . ?
C16 C17 O5 124.0(4) . . ?
C16 C17 C18 122.3(4) . . ?
C3 C4 C5 118.5(4) . . ?
C6 C5 C4 120.4(4) . . ?
C13 C12 N2 113.8(3) . . ?
O1 C3 C2 113.7(3) . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 O1 123.5(4) . . ?
C5 C6 C7 121.0(4) . . ?
C14 C15 C16 120.0(4) . . ?
C15 C14 C13 121.9(4) . . ?
C10 C9 N1 108.5(3) 2_666 . ?
Cu1 O2 Eu1 99.72(10) . . ?
C2 O2 Eu1 120.0(2) . . ?
C2 O2 Cu1 122.5(2) . . ?
C22 O10 Cu2 121.3(3) . . ?
C22 O11 Eu1 138.5(3) . . ?
O11 C22 O10 124.1(4) . . ?
C23 C22 O10 119.5(4) . . ?
C23 C22 O11 116.5(4) . . ?
C25 C24 O12 111.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 116 18 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_cudy
_database_code_depnum_ccdc_archive 'CCDC 1481407'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C46 H62 Cu5 Dy2 N4 O22, 2(C2 H5 O), 2(N O3), 4(C2 H6 O)'
_chemical_formula_sum            'C58 H96 Cu5 Dy2 N6 O34'
_chemical_formula_weight         2064.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.835(3)
_cell_length_b                   16.082(3)
_cell_length_c                   18.970(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.80(3)
_cell_angle_gamma                90.00
_cell_volume                     3767.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5214
_cell_measurement_theta_min      3.5140
_cell_measurement_theta_max      28.4890
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13837
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5210
_reflns_number_total             6631
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0332P)²+12.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 C24-C25
 1.51 with sigma of 0.01
 O17-C25
 1.36 with sigma of 0.01
 O6-H6
 1 with sigma of 0.02
3. Rigid bond restraints
 O17, C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C10(H10), N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C25(H25A,H25B),
 C28(H28A,H28B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6A), C4(H4), C15(H15), C14(H14), C16(H16)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C)
4.e Idealised tetrahedral OH refined as rotating group:
 O15(H15A), O16(H16A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.24521(3) 0.498247(19) 0.621565(17) 0.02007(12) Uani 1 d . . 1 . . .
Cu3 Cu 0.0000 0.5000 0.5000 0.0193(3) Uani 1 d . . 2 S T P
Cu2 Cu 0.07375(7) 0.64846(5) 0.63328(5) 0.0272(2) Uani 1 d . . 1 . . .
Cu1 Cu 0.14219(7) 0.33754(5) 0.51448(5) 0.0229(2) Uani 1 d . . 1 . . .
O6 O 0.1423(4) 0.4586(3) 0.5048(2) 0.0197(10) Uani 1 d . . 1 D . .
O11 O 0.2633(4) 0.6090(3) 0.5506(2) 0.0272(12) Uani 1 d . . 1 . . .
O4 O 0.2169(4) 0.6087(3) 0.6943(2) 0.0228(11) Uani 1 d . . 1 . . .
O7 O 0.0573(4) 0.5291(3) 0.6038(3) 0.0218(11) Uani 1 d . . 1 . . .
O5 O 0.4156(4) 0.5644(3) 0.6969(2) 0.0247(11) Uani 1 d . . 1 . . .
O3 O -0.0750(4) 0.6819(3) 0.5883(3) 0.0246(11) Uani 1 d . . 1 . . .
C10 C -0.0898(6) 0.7682(4) 0.6016(4) 0.0297(18) Uani 1 d . . 1 . . .
H10 H -0.1653 0.7771 0.6015 0.036 Uiso 1 calc . . 1 R . .
O2 O 0.1724(4) 0.3646(3) 0.6181(2) 0.0217(11) Uani 1 d . . 1 . . .
C8 C 0.0935(6) 0.1958(4) 0.5935(4) 0.0308(17) Uani 1 d . . 1 . . .
H8A H 0.0843 0.1361 0.5962 0.037 Uiso 1 calc . . 1 R . .
H8B H 0.0230 0.2215 0.5864 0.037 Uiso 1 calc . . 1 R . .
C3 C 0.2646(5) 0.3357(4) 0.7417(4) 0.0238(16) Uani 1 d . . 1 . . .
N1 N 0.0931(5) 0.7597(3) 0.6808(3) 0.0248(14) Uani 1 d . . 1 . . .
H1 H 0.1217 0.7940 0.6527 0.030 Uiso 1 calc . . 1 R . .
C5 C 0.2589(6) 0.2007(5) 0.7927(4) 0.0334(18) Uani 1 d . . 1 . . .
H5 H 0.2763 0.1645 0.8324 0.040 Uiso 1 calc . . 1 R . .
C2 C 0.2004(5) 0.3087(4) 0.6727(4) 0.0238(16) Uani 1 d . . 1 . . .
C18 C 0.2987(6) 0.6626(4) 0.7258(3) 0.0238(16) Uani 1 d . . 1 . . .
O1 O 0.2915(4) 0.4201(3) 0.7424(2) 0.0275(12) Uani 1 d . . 1 . . .
C17 C 0.4040(6) 0.6408(4) 0.7277(4) 0.0262(17) Uani 1 d . . 1 . . .
N2 N 0.1348(5) 0.2151(3) 0.5299(3) 0.0299(15) Uani 1 d . . 1 . . .
H2 H 0.2027 0.1936 0.5382 0.036 Uiso 1 calc . . 1 R . .
C6 C 0.1994(6) 0.1736(5) 0.7253(4) 0.0324(18) Uani 1 d . . 1 . . .
H6A H 0.1796 0.1179 0.7198 0.039 Uiso 1 calc . . 1 R . .
C4 C 0.2929(6) 0.2831(5) 0.8007(4) 0.0312(18) Uani 1 d . . 1 . . .
H4 H 0.3345 0.3024 0.8458 0.037 Uiso 1 calc . . 1 R . .
C13 C 0.2797(6) 0.7381(4) 0.7567(4) 0.0304(18) Uani 1 d . . 1 . . .
C7 C 0.1674(6) 0.2257(4) 0.6647(4) 0.0240(16) Uani 1 d . . 1 . . .
C1 C 0.3490(8) 0.4530(5) 0.8130(4) 0.049(2) Uani 1 d . . 1 . . .
H1A H 0.4195 0.4280 0.8285 0.074 Uiso 1 calc . . 1 GR . .
H1B H 0.3094 0.4408 0.8479 0.074 Uiso 1 calc . . 1 GR . .
H1C H 0.3564 0.5121 0.8094 0.074 Uiso 1 calc . . 1 GR . .
C15 C 0.4697(7) 0.7689(5) 0.7894(4) 0.038(2) Uani 1 d . . 1 . . .
H15 H 0.5267 0.8044 0.8106 0.045 Uiso 1 calc . . 1 R . .
C9 C -0.0670(6) 0.8189(4) 0.5399(4) 0.0301(18) Uani 1 d . . 1 . . .
H9A H -0.0846 0.8769 0.5447 0.036 Uiso 1 calc . . 1 R . .
H9B H 0.0090 0.8150 0.5414 0.036 Uiso 1 calc . . 1 R . .
C14 C 0.3650(7) 0.7906(5) 0.7882(4) 0.0343(19) Uani 1 d . . 1 . . .
H14 H 0.3519 0.8407 0.8087 0.041 Uiso 1 calc . . 1 R . .
C16 C 0.4900(6) 0.6936(5) 0.7587(4) 0.0349(19) Uani 1 d . . 1 . . .
H16 H 0.5603 0.6791 0.7590 0.042 Uiso 1 calc . . 1 R . .
C11 C -0.0177(6) 0.7900(4) 0.6764(4) 0.0305(18) Uani 1 d . . 1 . . .
H11A H -0.0168 0.8498 0.6837 0.037 Uiso 1 calc . . 1 R . .
H11B H -0.0445 0.7639 0.7141 0.037 Uiso 1 calc . . 1 R . .
C12 C 0.1660(6) 0.7617(5) 0.7556(4) 0.0301(18) Uani 1 d . . 1 . . .
H12A H 0.1394 0.7235 0.7864 0.036 Uiso 1 calc . . 1 R . .
H12B H 0.1660 0.8171 0.7757 0.036 Uiso 1 calc . . 1 R . .
C24 C 0.3184(10) 0.8843(9) 0.5997(7) 0.109(5) Uani 1 d . . 1 D U .
H24A H 0.3202 0.8870 0.5495 0.163 Uiso 1 calc . . 1 GR . .
H24B H 0.2934 0.8303 0.6095 0.163 Uiso 1 calc . . 1 GR . .
H24C H 0.3899 0.8936 0.6311 0.163 Uiso 1 calc . . 1 GR . .
O14 O -0.2418(5) 0.5038(3) 0.6008(3) 0.0419(15) Uani 1 d . . 1 . . .
O9 O 0.3771(4) 0.4328(3) 0.5836(3) 0.0293(12) Uani 1 d . . 1 . . .
O13 O -0.2387(5) 0.4772(3) 0.7126(3) 0.0402(14) Uani 1 d . . 1 . . .
O12 O -0.0895(5) 0.4753(4) 0.6808(3) 0.0467(15) Uani 1 d . . 1 . . .
N3 N -0.1911(5) 0.4858(4) 0.6645(4) 0.0292(15) Uani 1 d . . 1 . . .
C19 C 0.5245(6) 0.5363(5) 0.7028(4) 0.0330(18) Uani 1 d . . 1 . . .
H19A H 0.5222 0.4815 0.6822 0.050 Uiso 1 calc . . 1 GR . .
H19B H 0.5649 0.5348 0.7535 0.050 Uiso 1 calc . . 1 GR . .
H19C H 0.5588 0.5738 0.6767 0.050 Uiso 1 calc . . 1 GR . .
O8 O 0.3193(4) 0.3231(3) 0.5121(3) 0.0334(13) Uani 1 d . . 1 . . .
O10 O 0.1066(6) 0.6717(5) 0.5215(4) 0.073(2) Uani 1 d . . 1 . . .
C22 C 0.1951(7) 0.6569(5) 0.5114(4) 0.0327(18) Uani 1 d . . 1 . . .
C20 C 0.3879(6) 0.3799(4) 0.5370(4) 0.0264(17) Uani 1 d . . 1 . . .
C21 C 0.4869(6) 0.3854(5) 0.5100(4) 0.038(2) Uani 1 d . . 1 . . .
H21A H 0.4761 0.4268 0.4723 0.058 Uiso 1 calc . . 1 GR . .
H21B H 0.5001 0.3325 0.4907 0.058 Uiso 1 calc . . 1 GR . .
H21C H 0.5480 0.4005 0.5499 0.058 Uiso 1 calc . . 1 GR . .
C23 C 0.2247(8) 0.7036(5) 0.4511(5) 0.048(2) Uani 1 d . . 1 . . .
H23A H 0.2838 0.7406 0.4718 0.072 Uiso 1 calc . . 1 GR . .
H23B H 0.1634 0.7351 0.4239 0.072 Uiso 1 calc . . 1 GR . .
H23C H 0.2458 0.6649 0.4190 0.072 Uiso 1 calc . . 1 GR . .
C25 C 0.2433(9) 0.9494(9) 0.6136(7) 0.117(6) Uani 1 d . . 1 D U .
H25A H 0.2747 0.9743 0.6612 0.141 Uiso 1 calc . . 1 R . .
H25B H 0.2347 0.9928 0.5769 0.141 Uiso 1 calc . . 1 R . .
O15 O 0.6584(5) 0.6579(4) 1.0115(3) 0.0528(17) Uani 1 d . . 1 . . .
H15A H 0.6400 0.7067 1.0110 0.079 Uiso 1 calc . . 1 GR . .
O16 O -0.0136(7) 0.5015(4) 0.8317(5) 0.082(3) Uani 1 d . . 1 . . .
H16A H -0.0532 0.4944 0.7903 0.124 Uiso 1 calc . . 1 GR . .
C28 C 0.0769(9) 0.5499(8) 0.8281(7) 0.084(4) Uani 1 d . . 1 . . .
H28A H 0.0536 0.6056 0.8114 0.100 Uiso 1 calc . . 1 R . .
H28B H 0.1115 0.5252 0.7936 0.100 Uiso 1 calc . . 1 R . .
C29 C 0.1538(10) 0.5536(7) 0.9012(7) 0.086(4) Uani 1 d . . 1 . . .
H29A H 0.2084 0.5945 0.9014 0.130 Uiso 1 calc . . 1 GR . .
H29B H 0.1873 0.5002 0.9134 0.130 Uiso 1 calc . . 1 GR . .
H29C H 0.1160 0.5685 0.9366 0.130 Uiso 1 calc . . 1 GR . .
C26 C 0.4799(14) 0.6381(9) 0.9546(9) 0.128(6) Uani 1 d . . 1 . . .
H26A H 0.4589 0.6840 0.9214 0.192 Uiso 1 calc . . 1 GR . .
H26B H 0.4785 0.6551 1.0029 0.192 Uiso 1 calc . . 1 GR . .
H26C H 0.4305 0.5928 0.9387 0.192 Uiso 1 calc . . 1 GR . .
C27 C 0.5817(13) 0.6134(11) 0.9559(8) 0.138(7) Uani 1 d . . 1 . . .
H27A H 0.5947 0.6240 0.9087 0.166 Uiso 1 calc . . 1 R . .
H27B H 0.5894 0.5542 0.9656 0.166 Uiso 1 calc . . 1 R . .
O17 O 0.1455(6) 0.9177(5) 0.6116(6) 0.111(3) Uani 1 d . . 1 D U .
H6 H 0.168(7) 0.469(5) 0.461(3) 0.06(3) Uiso 1 d . . 1 D . .
H7 H 0.012(8) 0.506(5) 0.623(5) 0.05(3) Uiso 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cu3 3.3574(12) . ?
Dy1 Cu2 3.3158(10) . ?
Dy1 Cu1 3.3305(10) . ?
Dy1 O6 2.338(4) . ?
Dy1 O11 2.283(5) . ?
Dy1 O4 2.338(4) . ?
Dy1 O7 2.394(5) . ?
Dy1 O5 2.500(4) . ?
Dy1 O2 2.338(4) . ?
Dy1 O1 2.538(5) . ?
Dy1 O9 2.271(5) . ?
Cu3 Dy1 3.3574(12) 3_566 ?
Cu3 O6 1.923(5) . ?
Cu3 O6 1.923(5) 3_566 ?
Cu3 O7 1.962(5) 3_566 ?
Cu3 O7 1.962(5) . ?
Cu2 O4 1.992(5) . ?
Cu2 O7 1.994(5) . ?
Cu2 O3 1.943(5) . ?
Cu2 N1 1.987(5) . ?
Cu2 O10 2.302(6) . ?
Cu1 O6 1.955(5) . ?
Cu1 O3 1.931(5) 3_566 ?
Cu1 O2 1.947(4) . ?
Cu1 N2 1.997(6) . ?
Cu1 O8 2.298(5) . ?
O11 C22 1.248(8) . ?
O4 C18 1.367(8) . ?
O5 C17 1.387(8) . ?
O5 C19 1.443(8) . ?
O3 Cu1 1.931(5) 3_566 ?
O3 C10 1.432(8) . ?
C10 C9 1.518(10) . ?
C10 C11 1.510(10) . ?
O2 C2 1.344(8) . ?
C8 N2 1.477(9) . ?
C8 C7 1.502(10) . ?
C3 C2 1.413(9) . ?
C3 O1 1.399(8) . ?
C3 C4 1.370(10) . ?
N1 C11 1.485(9) . ?
N1 C12 1.473(8) . ?
C5 C6 1.369(10) . ?
C5 C4 1.391(10) . ?
C2 C7 1.396(9) . ?
C18 C17 1.387(10) . ?
C18 C13 1.398(10) . ?
O1 C1 1.442(8) . ?
C17 C16 1.391(10) . ?
N2 C9 1.477(9) 3_566 ?
C6 C7 1.391(10) . ?
C13 C14 1.384(10) . ?
C13 C12 1.503(10) . ?
C15 C14 1.382(11) . ?
C15 C16 1.398(11) . ?
C9 N2 1.477(9) 3_566 ?
C24 C25 1.495(9) . ?
O14 N3 1.241(8) . ?
O9 C20 1.261(8) . ?
O13 N3 1.236(8) . ?
O12 N3 1.267(8) . ?
O8 C20 1.268(9) . ?
O10 C22 1.225(10) . ?
C22 C23 1.501(11) . ?
C20 C21 1.495(10) . ?
C25 O17 1.346(8) . ?
O15 C27 1.424(15) . ?
O16 C28 1.415(12) . ?
C28 C29 1.467(14) . ?
C26 C27 1.360(19) . ?

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
Cu2 Dy1 Cu3 61.628(18) . . ?
Cu2 Dy1 Cu1 116.47(3) . . ?
Cu1 Dy1 Cu3 56.31(2) . . ?
O6 Dy1 Cu3 33.83(11) . . ?
O6 Dy1 Cu2 92.77(11) . . ?
O6 Dy1 Cu1 35.13(11) . . ?
O6 Dy1 O4 128.93(15) . . ?
O6 Dy1 O7 68.63(16) . . ?
O6 Dy1 O5 146.92(16) . . ?
O6 Dy1 O1 130.79(15) . . ?
O11 Dy1 Cu3 79.33(12) . . ?
O11 Dy1 Cu2 69.31(13) . . ?
O11 Dy1 Cu1 109.45(11) . . ?
O11 Dy1 O6 77.05(16) . . ?
O11 Dy1 O4 79.19(17) . . ?
O11 Dy1 O7 90.86(18) . . ?
O11 Dy1 O5 77.98(16) . . ?
O11 Dy1 O2 143.63(15) . . ?
O11 Dy1 O1 151.97(15) . . ?
O4 Dy1 Cu3 97.58(11) . . ?
O4 Dy1 Cu2 36.32(11) . . ?
O4 Dy1 Cu1 148.22(11) . . ?
O4 Dy1 O7 67.25(15) . . ?
O4 Dy1 O5 65.92(15) . . ?
O4 Dy1 O1 83.05(15) . . ?
O7 Dy1 Cu3 35.08(11) . . ?
O7 Dy1 Cu2 36.58(11) . . ?
O7 Dy1 Cu1 81.81(11) . . ?
O7 Dy1 O5 133.08(15) . . ?
O7 Dy1 O1 102.07(17) . . ?
O5 Dy1 Cu3 154.07(10) . . ?
O5 Dy1 Cu2 98.35(11) . . ?
O5 Dy1 Cu1 144.95(11) . . ?
O5 Dy1 O1 75.02(15) . . ?
O2 Dy1 Cu3 72.28(11) . . ?
O2 Dy1 Cu2 113.84(12) . . ?
O2 Dy1 Cu1 34.93(11) . . ?
O2 Dy1 O6 66.69(15) . . ?
O2 Dy1 O4 126.15(16) . . ?
O2 Dy1 O7 78.88(16) . . ?
O2 Dy1 O5 133.45(15) . . ?
O2 Dy1 O1 64.11(15) . . ?
O1 Dy1 Cu3 124.72(11) . . ?
O1 Dy1 Cu2 107.26(12) . . ?
O1 Dy1 Cu1 97.06(10) . . ?
O9 Dy1 Cu3 115.24(12) . . ?
O9 Dy1 Cu2 157.60(13) . . ?
O9 Dy1 Cu1 69.72(12) . . ?
O9 Dy1 O6 81.41(16) . . ?
O9 Dy1 O11 88.29(18) . . ?
O9 Dy1 O4 142.04(16) . . ?
O9 Dy1 O7 149.39(16) . . ?
O9 Dy1 O5 76.50(16) . . ?
O9 Dy1 O2 83.81(17) . . ?
O9 Dy1 O1 92.61(17) . . ?
Dy1 Cu3 Dy1 180.0 . 3_566 ?
O6 Cu3 Dy1 42.61(13) 3_566 3_566 ?
O6 Cu3 Dy1 137.39(13) . 3_566 ?
O6 Cu3 Dy1 137.39(13) 3_566 . ?
O6 Cu3 Dy1 42.61(13) . . ?
O6 Cu3 O6 180.0(3) . 3_566 ?
O6 Cu3 O7 93.2(2) 3_566 . ?
O6 Cu3 O7 86.8(2) . . ?
O6 Cu3 O7 93.2(2) . 3_566 ?
O6 Cu3 O7 86.8(2) 3_566 3_566 ?
O7 Cu3 Dy1 135.46(15) 3_566 . ?
O7 Cu3 Dy1 44.54(15) . . ?
O7 Cu3 Dy1 135.46(15) . 3_566 ?
O7 Cu3 Dy1 44.54(15) 3_566 3_566 ?
O7 Cu3 O7 180.000(1) 3_566 . ?
O4 Cu2 Dy1 44.05(12) . . ?
O4 Cu2 O7 82.22(18) . . ?
O4 Cu2 O10 102.5(2) . . ?
O7 Cu2 Dy1 45.68(14) . . ?
O7 Cu2 O10 86.0(3) . . ?
O3 Cu2 Dy1 139.73(13) . . ?
O3 Cu2 O4 170.0(2) . . ?
O3 Cu2 O7 97.31(19) . . ?
O3 Cu2 N1 86.4(2) . . ?
O3 Cu2 O10 87.4(2) . . ?
N1 Cu2 Dy1 133.04(17) . . ?
N1 Cu2 O4 92.5(2) . . ?
N1 Cu2 O7 169.7(2) . . ?
N1 Cu2 O10 103.8(3) . . ?
O10 Cu2 Dy1 76.43(17) . . ?
O6 Cu1 Dy1 43.49(13) . . ?
O6 Cu1 N2 175.4(2) . . ?
O6 Cu1 O8 94.17(18) . . ?
O3 Cu1 Dy1 137.36(13) 3_566 . ?
O3 Cu1 O6 94.46(18) 3_566 . ?
O3 Cu1 O2 165.3(2) 3_566 . ?
O3 Cu1 N2 87.8(2) 3_566 . ?
O3 Cu1 O8 97.8(2) 3_566 . ?
O2 Cu1 Dy1 43.44(13) . . ?
O2 Cu1 O6 82.40(18) . . ?
O2 Cu1 N2 94.4(2) . . ?
O2 Cu1 O8 96.68(19) . . ?
N2 Cu1 Dy1 134.64(17) . . ?
N2 Cu1 O8 89.4(2) . . ?
O8 Cu1 Dy1 81.93(12) . . ?
Cu3 O6 Dy1 103.56(19) . . ?
Cu3 O6 Cu1 108.9(2) . . ?
Cu1 O6 Dy1 101.37(19) . . ?
C22 O11 Dy1 131.7(5) . . ?
Cu2 O4 Dy1 99.63(17) . . ?
C18 O4 Dy1 121.0(4) . . ?
C18 O4 Cu2 121.8(4) . . ?
Cu3 O7 Dy1 100.4(2) . . ?
Cu3 O7 Cu2 119.6(2) . . ?
Cu2 O7 Dy1 97.74(19) . . ?
C17 O5 Dy1 116.1(4) . . ?
C17 O5 C19 117.2(5) . . ?
C19 O5 Dy1 126.1(4) . . ?
Cu1 O3 Cu2 120.9(2) 3_566 . ?
C10 O3 Cu2 110.6(4) . . ?
C10 O3 Cu1 106.8(4) . 3_566 ?
O3 C10 C9 108.8(6) . . ?
O3 C10 C11 108.3(6) . . ?
C11 C10 C9 113.8(6) . . ?
Cu1 O2 Dy1 101.62(19) . . ?
C2 O2 Dy1 124.9(4) . . ?
C2 O2 Cu1 124.5(4) . . ?
N2 C8 C7 112.9(6) . . ?
O1 C3 C2 112.8(6) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 O1 125.6(6) . . ?
C11 N1 Cu2 105.7(4) . . ?
C12 N1 Cu2 115.2(4) . . ?
C12 N1 C11 113.1(6) . . ?
C6 C5 C4 118.9(7) . . ?
O2 C2 C3 118.3(6) . . ?
O2 C2 C7 123.1(6) . . ?
C7 C2 C3 118.6(6) . . ?
O4 C18 C17 118.6(6) . . ?
O4 C18 C13 122.2(7) . . ?
C17 C18 C13 119.3(6) . . ?
C3 O1 Dy1 118.4(4) . . ?
C3 O1 C1 115.3(5) . . ?
C1 O1 Dy1 126.3(4) . . ?
O5 C17 C18 115.4(6) . . ?
O5 C17 C16 123.8(7) . . ?
C18 C17 C16 120.8(7) . . ?
C8 N2 Cu1 111.6(4) . . ?
C9 N2 Cu1 105.9(4) 3_566 . ?
C9 N2 C8 113.6(6) 3_566 . ?
C5 C6 C7 123.0(7) . . ?
C3 C4 C5 119.6(7) . . ?
C18 C13 C12 119.6(6) . . ?
C14 C13 C18 120.2(7) . . ?
C14 C13 C12 120.2(6) . . ?
C2 C7 C8 120.1(6) . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 C2 118.3(6) . . ?
C14 C15 C16 120.2(7) . . ?
N2 C9 C10 107.6(6) 3_566 . ?
C15 C14 C13 120.3(7) . . ?
C17 C16 C15 119.2(7) . . ?
N1 C11 C10 107.9(6) . . ?
N1 C12 C13 111.5(6) . . ?
C20 O9 Dy1 140.2(5) . . ?
O14 N3 O12 120.0(7) . . ?
O13 N3 O14 120.7(7) . . ?
O13 N3 O12 119.2(7) . . ?
C20 O8 Cu1 120.7(4) . . ?
C22 O10 Cu2 121.5(5) . . ?
O11 C22 C23 118.7(7) . . ?
O10 C22 O11 123.8(7) . . ?
O10 C22 C23 117.4(7) . . ?
O9 C20 O8 123.3(7) . . ?
O9 C20 C21 117.7(7) . . ?
O8 C20 C21 118.9(7) . . ?
O17 C25 C24 111.7(11) . . ?
O16 C28 C29 109.1(10) . . ?
C26 C27 O15 109.5(14) . . ?

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 Cu3 O6 Dy1 180.0 3_566 . . . ?
Dy1 Cu3 O6 Cu1 -72.7(3) 3_566 . . . ?
Dy1 Cu3 O6 Cu1 107.3(3) . . . . ?
Dy1 Cu3 O7 Dy1 180.0 3_566 . . . ?
Dy1 Cu3 O7 Cu2 105.2(3) . . . . ?
Dy1 Cu3 O7 Cu2 -74.8(3) 3_566 . . . ?
Dy1 Cu2 O4 C18 136.1(6) . . . . ?
Dy1 Cu2 O7 Cu3 -106.6(3) . . . . ?
Dy1 Cu2 O3 Cu1 -34.8(4) . . . 3_566 ?
Dy1 Cu2 O3 C10 -160.7(3) . . . . ?
Dy1 Cu2 N1 C11 -170.7(3) . . . . ?
Dy1 Cu2 N1 C12 -45.0(6) . . . . ?
Dy1 Cu2 O10 C22 -33.7(7) . . . . ?
Dy1 Cu1 O6 Cu3 -108.8(3) . . . . ?
Dy1 Cu1 O2 C2 -148.3(6) . . . . ?
Dy1 Cu1 N2 C8 50.2(6) . . . . ?
Dy1 Cu1 N2 C9 174.3(4) . . . 3_566 ?
Dy1 Cu1 O8 C20 -11.2(5) . . . . ?
Dy1 O11 C22 O10 25.9(12) . . . . ?
Dy1 O11 C22 C23 -158.1(6) . . . . ?
Dy1 O4 C18 C17 -14.2(8) . . . . ?
Dy1 O4 C18 C13 166.6(5) . . . . ?
Dy1 O5 C17 C18 12.9(8) . . . . ?
Dy1 O5 C17 C16 -166.9(6) . . . . ?
Dy1 O2 C2 C3 11.1(9) . . . . ?
Dy1 O2 C2 C7 -170.2(5) . . . . ?
Dy1 O9 C20 O8 -27.9(11) . . . . ?
Dy1 O9 C20 C21 151.9(6) . . . . ?
Cu3 Dy1 Cu2 O4 171.1(2) . . . . ?
Cu3 Dy1 Cu2 O7 33.6(2) . . . . ?
Cu3 Dy1 Cu2 O3 5.0(2) . . . . ?
Cu3 Dy1 Cu2 N1 -160.5(2) . . . . ?
Cu3 Dy1 Cu2 O10 -64.1(2) . . . . ?
Cu3 Dy1 Cu1 O6 38.1(2) . . . . ?
Cu3 Dy1 Cu1 O3 50.1(2) . . . 3_566 ?
Cu3 Dy1 Cu1 O2 -108.4(2) . . . . ?
Cu3 Dy1 Cu1 N2 -136.0(3) . . . . ?
Cu3 Dy1 Cu1 O8 142.89(14) . . . . ?
Cu3 Dy1 O6 Cu1 -112.9(3) . . . . ?
Cu3 Dy1 O11 C22 24.9(6) . . . . ?
Cu3 Dy1 O4 Cu2 -7.89(17) . . . . ?
Cu3 Dy1 O4 C18 -144.5(4) . . . . ?
Cu3 Dy1 O7 Cu2 -122.1(3) . . . . ?
Cu3 Dy1 O5 C17 39.8(6) . . . . ?
Cu3 Dy1 O5 C19 -131.2(5) . . . . ?
Cu3 Dy1 O2 Cu1 55.97(15) . . . . ?
Cu3 Dy1 O2 C2 -155.9(5) . . . . ?
Cu3 Dy1 O1 C3 51.3(5) . . . . ?
Cu3 Dy1 O1 C1 -132.2(6) . . . . ?
Cu3 Dy1 O9 C20 -20.6(7) . . . . ?
Cu2 Dy1 Cu3 Dy1 -25(63) . . . 3_566 ?
Cu2 Dy1 Cu3 O6 -25.3(2) . . . 3_566 ?
Cu2 Dy1 Cu3 O6 154.7(2) . . . . ?
Cu2 Dy1 Cu3 O7 -35.0(2) . . . . ?
Cu2 Dy1 Cu3 O7 145.0(2) . . . 3_566 ?
Cu2 Dy1 Cu1 O6 52.1(2) . . . . ?
Cu2 Dy1 Cu1 O3 64.2(2) . . . 3_566 ?
Cu2 Dy1 Cu1 O2 -94.3(2) . . . . ?
Cu2 Dy1 Cu1 N2 -121.9(3) . . . . ?
Cu2 Dy1 Cu1 O8 156.97(13) . . . . ?
Cu2 Dy1 O6 Cu3 -22.08(17) . . . . ?
Cu2 Dy1 O6 Cu1 -134.97(16) . . . . ?
Cu2 Dy1 O11 C22 -38.7(6) . . . . ?
Cu2 Dy1 O4 C18 -136.6(5) . . . . ?
Cu2 Dy1 O7 Cu3 122.1(3) . . . . ?
Cu2 Dy1 O5 C17 2.6(4) . . . . ?
Cu2 Dy1 O5 C19 -168.4(5) . . . . ?
Cu2 Dy1 O2 Cu1 102.61(17) . . . . ?
Cu2 Dy1 O2 C2 -109.3(5) . . . . ?
Cu2 Dy1 O1 C3 118.4(4) . . . . ?
Cu2 Dy1 O1 C1 -65.1(6) . . . . ?
Cu2 Dy1 O9 C20 -97.0(7) . . . . ?
Cu2 O4 C18 C17 -141.3(5) . . . . ?
Cu2 O4 C18 C13 39.5(8) . . . . ?
Cu2 O3 C10 C9 90.1(6) . . . . ?
Cu2 O3 C10 C11 -34.1(7) . . . . ?
Cu2 N1 C11 C10 -41.3(6) . . . . ?
Cu2 N1 C12 C13 63.5(7) . . . . ?
Cu2 O10 C22 O11 20.2(13) . . . . ?
Cu2 O10 C22 C23 -155.8(6) . . . . ?
Cu1 Dy1 Cu3 Dy1 141(63) . . . 3_566 ?
Cu1 Dy1 Cu3 O6 140.4(2) . . . 3_566 ?
Cu1 Dy1 Cu3 O6 -39.6(2) . . . . ?
Cu1 Dy1 Cu3 O7 -49.3(2) . . . 3_566 ?
Cu1 Dy1 Cu3 O7 130.7(2) . . . . ?
Cu1 Dy1 Cu2 O4 157.81(19) . . . . ?
Cu1 Dy1 Cu2 O7 20.3(2) . . . . ?
Cu1 Dy1 Cu2 O3 -8.3(2) . . . . ?
Cu1 Dy1 Cu2 N1 -173.8(2) . . . . ?
Cu1 Dy1 Cu2 O10 -77.4(2) . . . . ?
Cu1 Dy1 O6 Cu3 112.9(3) . . . . ?
Cu1 Dy1 O11 C22 73.2(6) . . . . ?
Cu1 Dy1 O4 Cu2 -39.9(3) . . . . ?
Cu1 Dy1 O4 C18 -176.5(3) . . . . ?
Cu1 Dy1 O7 Cu3 -39.62(16) . . . . ?
Cu1 Dy1 O7 Cu2 -161.71(18) . . . . ?
Cu1 Dy1 O5 C17 176.1(4) . . . . ?
Cu1 Dy1 O5 C19 5.0(6) . . . . ?
Cu1 Dy1 O2 C2 148.1(6) . . . . ?
Cu1 Dy1 O1 C3 -2.2(5) . . . . ?
Cu1 Dy1 O1 C1 174.3(6) . . . . ?
Cu1 Dy1 O9 C20 13.6(7) . . . . ?
Cu1 O3 C10 C9 -43.4(6) 3_566 . . . ?
Cu1 O3 C10 C11 -167.5(5) 3_566 . . . ?
Cu1 O2 C2 C3 152.2(5) . . . . ?
Cu1 O2 C2 C7 -29.1(9) . . . . ?
Cu1 O8 C20 O9 23.2(9) . . . . ?
Cu1 O8 C20 C21 -156.6(5) . . . . ?
O6 Dy1 Cu3 Dy1 -179(100) . . . 3_566 ?
O6 Dy1 Cu3 O6 180.0 . . . 3_566 ?
O6 Dy1 Cu3 O7 170.2(3) . . . . ?
O6 Dy1 Cu3 O7 -9.8(3) . . . 3_566 ?
O6 Dy1 Cu2 O4 -175.1(2) . . . . ?
O6 Dy1 Cu2 O7 47.4(2) . . . . ?
O6 Dy1 Cu2 O3 18.7(3) . . . . ?
O6 Dy1 Cu2 N1 -146.8(3) . . . . ?
O6 Dy1 Cu2 O10 -50.4(2) . . . . ?
O6 Dy1 Cu1 O3 12.0(3) . . . 3_566 ?
O6 Dy1 Cu1 O2 -146.5(3) . . . . ?
O6 Dy1 Cu1 N2 -174.0(3) . . . . ?
O6 Dy1 Cu1 O8 104.8(2) . . . . ?
O6 Dy1 O11 C22 59.4(6) . . . . ?
O6 Dy1 O4 Cu2 6.3(3) . . . . ?
O6 Dy1 O4 C18 -130.3(4) . . . . ?
O6 Dy1 O7 Cu3 -5.82(17) . . . . ?
O6 Dy1 O7 Cu2 -127.9(2) . . . . ?
O6 Dy1 O5 C17 110.9(5) . . . . ?
O6 Dy1 O5 C19 -60.1(6) . . . . ?
O6 Dy1 O2 Cu1 20.25(17) . . . . ?
O6 Dy1 O2 C2 168.4(5) . . . . ?
O6 Dy1 O1 C3 8.8(5) . . . . ?
O6 Dy1 O1 C1 -174.7(6) . . . . ?
O6 Dy1 O9 C20 -20.8(7) . . . . ?
O6 Cu3 O6 Dy1 -58(100) 3_566 . . . ?
O6 Cu3 O6 Cu1 50(100) 3_566 . . . ?
O6 Cu3 O7 Dy1 6.6(2) . . . . ?
O6 Cu3 O7 Dy1 -173.4(2) 3_566 . . . ?
O6 Cu3 O7 Cu2 -68.2(3) 3_566 . . . ?
O6 Cu3 O7 Cu2 111.8(3) . . . . ?
O6 Cu1 O2 Dy1 -22.56(19) . . . . ?
O6 Cu1 O2 C2 -170.8(5) . . . . ?
O6 Cu1 N2 C8 -14(3) . . . . ?
O6 Cu1 N2 C9 110(3) . . . 3_566 ?
O6 Cu1 O8 C20 30.6(5) . . . . ?
O11 Dy1 Cu3 Dy1 -97(63) . . . 3_566 ?
O11 Dy1 Cu3 O6 -97.4(2) . . . 3_566 ?
O11 Dy1 Cu3 O6 82.6(2) . . . . ?
O11 Dy1 Cu3 O7 72.9(2) . . . 3_566 ?
O11 Dy1 Cu3 O7 -107.1(2) . . . . ?
O11 Dy1 Cu2 O4 -100.1(2) . . . . ?
O11 Dy1 Cu2 O7 122.4(2) . . . . ?
O11 Dy1 Cu2 O3 93.8(3) . . . . ?
O11 Dy1 Cu2 N1 -71.7(3) . . . . ?
O11 Dy1 Cu2 O10 24.7(2) . . . . ?
O11 Dy1 Cu1 O6 -23.8(2) . . . . ?
O11 Dy1 Cu1 O3 -11.8(3) . . . 3_566 ?
O11 Dy1 Cu1 O2 -170.3(2) . . . . ?
O11 Dy1 Cu1 N2 162.2(3) . . . . ?
O11 Dy1 Cu1 O8 81.02(19) . . . . ?
O11 Dy1 O6 Cu3 -90.1(2) . . . . ?
O11 Dy1 O6 Cu1 157.0(2) . . . . ?
O11 Dy1 O4 Cu2 69.67(19) . . . . ?
O11 Dy1 O4 C18 -66.9(4) . . . . ?
O11 Dy1 O7 Cu3 69.9(2) . . . . ?
O11 Dy1 O7 Cu2 -52.2(2) . . . . ?
O11 Dy1 O5 C17 69.2(4) . . . . ?
O11 Dy1 O5 C19 -101.8(5) . . . . ?
O11 Dy1 O2 Cu1 15.6(4) . . . . ?
O11 Dy1 O2 C2 163.7(5) . . . . ?
O11 Dy1 O1 C3 -163.4(4) . . . . ?
O11 Dy1 O1 C1 13.1(8) . . . . ?
O11 Dy1 O9 C20 -97.9(7) . . . . ?
O4 Dy1 Cu3 Dy1 -19(63) . . . 3_566 ?
O4 Dy1 Cu3 O6 -20.0(2) . . . 3_566 ?
O4 Dy1 Cu3 O6 160.0(2) . . . . ?
O4 Dy1 Cu3 O7 150.3(2) . . . 3_566 ?
O4 Dy1 Cu3 O7 -29.7(2) . . . . ?
O4 Dy1 Cu2 O7 -137.5(3) . . . . ?
O4 Dy1 Cu2 O3 -166.1(3) . . . . ?
O4 Dy1 Cu2 N1 28.3(3) . . . . ?
O4 Dy1 Cu2 O10 124.7(3) . . . . ?
O4 Dy1 Cu1 O6 77.3(3) . . . . ?
O4 Dy1 Cu1 O3 89.3(3) . . . 3_566 ?
O4 Dy1 Cu1 O2 -69.2(3) . . . . ?
O4 Dy1 Cu1 N2 -96.8(3) . . . . ?
O4 Dy1 Cu1 O8 -177.9(2) . . . . ?
O4 Dy1 O6 Cu3 -25.8(3) . . . . ?
O4 Dy1 O6 Cu1 -138.67(18) . . . . ?
O4 Dy1 O11 C22 -75.1(6) . . . . ?
O4 Dy1 O7 Cu3 147.8(2) . . . . ?
O4 Dy1 O7 Cu2 25.71(17) . . . . ?
O4 Dy1 O5 C17 -14.2(4) . . . . ?
O4 Dy1 O5 C19 174.8(6) . . . . ?
O4 Dy1 O2 Cu1 142.43(18) . . . . ?
O4 Dy1 O2 C2 -69.5(5) . . . . ?
O4 Dy1 O1 C3 145.8(5) . . . . ?
O4 Dy1 O1 C1 -37.7(6) . . . . ?
O4 Dy1 O9 C20 -167.8(6) . . . . ?
O4 Cu2 O7 Dy1 -28.29(19) . . . . ?
O4 Cu2 O7 Cu3 -134.9(3) . . . . ?
O4 Cu2 O3 Cu1 -141.6(9) . . . 3_566 ?
O4 Cu2 O3 C10 92.5(11) . . . . ?
O4 Cu2 N1 C11 -151.4(4) . . . . ?
O4 Cu2 N1 C12 -25.7(5) . . . . ?
O4 Cu2 O10 C22 2.1(8) . . . . ?
O4 C18 C17 O5 -0.2(9) . . . . ?
O4 C18 C17 C16 179.6(6) . . . . ?
O4 C18 C13 C14 179.7(7) . . . . ?
O4 C18 C13 C12 -0.1(11) . . . . ?
O7 Dy1 Cu3 Dy1 10(63) . . . 3_566 ?
O7 Dy1 Cu3 O6 9.8(3) . . . 3_566 ?
O7 Dy1 Cu3 O6 -170.2(3) . . . . ?
O7 Dy1 Cu3 O7 180.0 . . . 3_566 ?
O7 Dy1 Cu2 O4 137.5(3) . . . . ?
O7 Dy1 Cu2 O3 -28.6(3) . . . . ?
O7 Dy1 Cu2 N1 165.9(3) . . . . ?
O7 Dy1 Cu2 O10 -97.7(3) . . . . ?
O7 Dy1 Cu1 O6 64.2(2) . . . . ?
O7 Dy1 Cu1 O3 76.2(3) . . . 3_566 ?
O7 Dy1 Cu1 O2 -82.3(2) . . . . ?
O7 Dy1 Cu1 N2 -109.8(3) . . . . ?
O7 Dy1 Cu1 O8 169.03(18) . . . . ?
O7 Dy1 O6 Cu3 6.01(18) . . . . ?
O7 Dy1 O6 Cu1 -106.9(2) . . . . ?
O7 Dy1 O11 C22 -8.4(6) . . . . ?
O7 Dy1 O4 Cu2 -25.88(18) . . . . ?
O7 Dy1 O4 C18 -162.5(5) . . . . ?
O7 Dy1 O5 C17 -10.5(5) . . . . ?
O7 Dy1 O5 C19 178.5(5) . . . . ?
O7 Dy1 O2 Cu1 91.6(2) . . . . ?
O7 Dy1 O2 C2 -120.3(5) . . . . ?
O7 Dy1 O1 C3 80.9(5) . . . . ?
O7 Dy1 O1 C1 -102.6(6) . . . . ?
O7 Dy1 O9 C20 -9.1(9) . . . . ?
O7 Cu3 O6 Dy1 -6.8(2) . . . . ?
O7 Cu3 O6 Dy1 173.2(2) 3_566 . . . ?
O7 Cu3 O6 Cu1 -79.6(2) 3_566 . . . ?
O7 Cu3 O6 Cu1 100.4(2) . . . . ?
O7 Cu3 O7 Dy1 -158(100) 3_566 . . . ?
O7 Cu3 O7 Cu2 -53(100) 3_566 . . . ?
O7 Cu2 O4 Dy1 29.2(2) . . . . ?
O7 Cu2 O4 C18 165.3(5) . . . . ?
O7 Cu2 O3 Cu1 -55.0(3) . . . 3_566 ?
O7 Cu2 O3 C10 179.1(4) . . . . ?
O7 Cu2 N1 C11 -92.7(13) . . . . ?
O7 Cu2 N1 C12 33.0(15) . . . . ?
O7 Cu2 O10 C22 -79.0(8) . . . . ?
O5 Dy1 Cu3 Dy1 -67(63) . . . 3_566 ?
O5 Dy1 Cu3 O6 -68.1(3) . . . 3_566 ?
O5 Dy1 Cu3 O6 111.9(3) . . . . ?
O5 Dy1 Cu3 O7 -77.8(3) . . . . ?
O5 Dy1 Cu3 O7 102.2(3) . . . 3_566 ?
O5 Dy1 Cu2 O4 -26.4(2) . . . . ?
O5 Dy1 Cu2 O7 -163.9(2) . . . . ?
O5 Dy1 Cu2 O3 167.5(3) . . . . ?
O5 Dy1 Cu2 N1 2.0(3) . . . . ?
O5 Dy1 Cu2 O10 98.4(2) . . . . ?
O5 Dy1 Cu1 O6 -120.6(3) . . . . ?
O5 Dy1 Cu1 O3 -108.6(3) . . . 3_566 ?
O5 Dy1 Cu1 O2 92.9(3) . . . . ?
O5 Dy1 Cu1 N2 65.3(3) . . . . ?
O5 Dy1 Cu1 O8 -15.8(2) . . . . ?
O5 Dy1 O6 Cu3 -132.0(2) . . . . ?
O5 Dy1 O6 Cu1 115.1(3) . . . . ?
O5 Dy1 O11 C22 -142.5(6) . . . . ?
O5 Dy1 O4 Cu2 151.2(2) . . . . ?
O5 Dy1 O4 C18 14.6(4) . . . . ?
O5 Dy1 O7 Cu3 144.18(17) . . . . ?
O5 Dy1 O7 Cu2 22.1(3) . . . . ?
O5 Dy1 O2 Cu1 -127.8(2) . . . . ?
O5 Dy1 O2 C2 20.3(6) . . . . ?
O5 Dy1 O1 C3 -147.4(5) . . . . ?
O5 Dy1 O1 C1 29.1(6) . . . . ?
O5 Dy1 O9 C20 -176.0(7) . . . . ?
O5 C17 C16 C15 -179.0(7) . . . . ?
O3 Cu2 O4 Dy1 117.2(10) . . . . ?
O3 Cu2 O4 C18 -106.8(11) . . . . ?
O3 Cu2 O7 Dy1 161.82(19) . . . . ?
O3 Cu2 O7 Cu3 55.2(3) . . . . ?
O3 Cu2 N1 C11 18.7(4) . . . . ?
O3 Cu2 N1 C12 144.3(5) . . . . ?
O3 Cu2 O10 C22 -176.5(8) . . . . ?
O3 Cu1 O6 Dy1 -171.9(2) 3_566 . . . ?
O3 Cu1 O6 Cu3 79.4(2) 3_566 . . . ?
O3 Cu1 O2 Dy1 -101.0(7) 3_566 . . . ?
O3 Cu1 O2 C2 110.7(8) 3_566 . . . ?
O3 Cu1 N2 C8 -133.9(5) 3_566 . . . ?
O3 Cu1 N2 C9 -9.8(5) 3_566 . . 3_566 ?
O3 Cu1 O8 C20 125.7(5) 3_566 . . . ?
O3 C10 C9 N2 53.3(8) . . . 3_566 ?
O3 C10 C11 N1 50.4(8) . . . . ?
O2 Dy1 Cu3 Dy1 106(63) . . . 3_566 ?
O2 Dy1 Cu3 O6 105.6(2) . . . 3_566 ?
O2 Dy1 Cu3 O6 -74.4(2) . . . . ?
O2 Dy1 Cu3 O7 -84.1(2) . . . 3_566 ?
O2 Dy1 Cu3 O7 95.9(2) . . . . ?
O2 Dy1 Cu2 O4 119.2(2) . . . . ?
O2 Dy1 Cu2 O7 -18.3(2) . . . . ?
O2 Dy1 Cu2 O3 -46.9(3) . . . . ?
O2 Dy1 Cu2 N1 147.5(3) . . . . ?
O2 Dy1 Cu2 O10 -116.1(2) . . . . ?
O2 Dy1 Cu1 O6 146.5(3) . . . . ?
O2 Dy1 Cu1 O3 158.5(3) . . . 3_566 ?
O2 Dy1 Cu1 N2 -27.6(3) . . . . ?
O2 Dy1 Cu1 O8 -108.7(2) . . . . ?
O2 Dy1 O6 Cu3 92.7(2) . . . . ?
O2 Dy1 O6 Cu1 -20.15(18) . . . . ?
O2 Dy1 O11 C22 63.8(7) . . . . ?
O2 Dy1 O4 Cu2 -81.5(2) . . . . ?
O2 Dy1 O4 C18 142.0(4) . . . . ?
O2 Dy1 O7 Cu3 -75.0(2) . . . . ?
O2 Dy1 O7 Cu2 163.0(2) . . . . ?
O2 Dy1 O5 C17 -132.0(4) . . . . ?
O2 Dy1 O5 C19 57.0(6) . . . . ?
O2 Dy1 O1 C3 9.7(4) . . . . ?
O2 Dy1 O1 C1 -173.8(7) . . . . ?
O2 Dy1 O9 C20 46.5(7) . . . . ?
O2 Cu1 O6 Dy1 22.53(19) . . . . ?
O2 Cu1 O6 Cu3 -86.2(2) . . . . ?
O2 Cu1 N2 C8 31.6(5) . . . . ?
O2 Cu1 N2 C9 155.7(5) . . . 3_566 ?
O2 Cu1 O8 C20 -52.2(5) . . . . ?
O2 C2 C7 C8 -2.4(11) . . . . ?
O2 C2 C7 C6 -178.8(7) . . . . ?
C3 C2 C7 C8 176.3(7) . . . . ?
C3 C2 C7 C6 0.0(11) . . . . ?
N1 Cu2 O4 Dy1 -159.7(2) . . . . ?
N1 Cu2 O4 C18 -23.6(5) . . . . ?
N1 Cu2 O7 Dy1 -87.8(13) . . . . ?
N1 Cu2 O7 Cu3 165.6(11) . . . . ?
N1 Cu2 O3 Cu1 134.7(3) . . . 3_566 ?
N1 Cu2 O3 C10 8.8(4) . . . . ?
N1 Cu2 O10 C22 97.9(8) . . . . ?
C5 C6 C7 C8 -174.2(7) . . . . ?
C5 C6 C7 C2 2.1(12) . . . . ?
C2 C3 O1 Dy1 -8.3(7) . . . . ?
C2 C3 O1 C1 174.8(7) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C18 C17 C16 C15 1.2(11) . . . . ?
C18 C13 C14 C15 0.1(12) . . . . ?
C18 C13 C12 N1 -54.8(9) . . . . ?
O1 Dy1 Cu3 Dy1 67(63) . . . 3_566 ?
O1 Dy1 Cu3 O6 66.8(2) . . . 3_566 ?
O1 Dy1 Cu3 O6 -113.2(2) . . . . ?
O1 Dy1 Cu3 O7 -122.9(2) . . . 3_566 ?
O1 Dy1 Cu3 O7 57.1(2) . . . . ?
O1 Dy1 Cu2 O4 50.4(2) . . . . ?
O1 Dy1 Cu2 O7 -87.1(2) . . . . ?
O1 Dy1 Cu2 O3 -115.7(3) . . . . ?
O1 Dy1 Cu2 N1 78.8(3) . . . . ?
O1 Dy1 Cu2 O10 175.2(2) . . . . ?
O1 Dy1 Cu1 O6 165.4(2) . . . . ?
O1 Dy1 Cu1 O3 177.5(2) . . . 3_566 ?
O1 Dy1 Cu1 O2 19.0(2) . . . . ?
O1 Dy1 Cu1 N2 -8.6(3) . . . . ?
O1 Dy1 Cu1 O8 -89.72(18) . . . . ?
O1 Dy1 O6 Cu3 93.7(2) . . . . ?
O1 Dy1 O6 Cu1 -19.2(3) . . . . ?
O1 Dy1 O11 C22 -126.7(6) . . . . ?
O1 Dy1 O4 Cu2 -132.1(2) . . . . ?
O1 Dy1 O4 C18 91.3(5) . . . . ?
O1 Dy1 O7 Cu3 -135.14(19) . . . . ?
O1 Dy1 O7 Cu2 102.77(19) . . . . ?
O1 Dy1 O5 C17 -103.2(5) . . . . ?
O1 Dy1 O5 C19 85.8(5) . . . . ?
O1 Dy1 O2 Cu1 -159.0(3) . . . . ?
O1 Dy1 O2 C2 -10.9(5) . . . . ?
O1 Dy1 O9 C20 110.1(7) . . . . ?
O1 C3 C2 O2 -0.8(9) . . . . ?
O1 C3 C2 C7 -179.6(6) . . . . ?
O1 C3 C4 C5 178.8(7) . . . . ?
C17 C18 C13 C14 0.5(11) . . . . ?
C17 C18 C13 C12 -179.2(7) . . . . ?
N2 Cu1 O6 Dy1 68(3) . . . . ?
N2 Cu1 O6 Cu3 -41(3) . . . . ?
N2 Cu1 O2 Dy1 160.7(2) . . . . ?
N2 Cu1 O2 C2 12.4(5) . . . . ?
N2 Cu1 O8 C20 -146.5(5) . . . . ?
N2 C8 C7 C2 53.6(9) . . . . ?
N2 C8 C7 C6 -130.2(7) . . . . ?
C6 C5 C4 C3 1.2(11) . . . . ?
C4 C3 C2 O2 177.5(7) . . . . ?
C4 C3 C2 C7 -1.3(11) . . . . ?
C4 C3 O1 Dy1 173.5(6) . . . . ?
C4 C3 O1 C1 -3.4(10) . . . . ?
C4 C5 C6 C7 -2.7(12) . . . . ?
C13 C18 C17 O5 179.0(6) . . . . ?
C13 C18 C17 C16 -1.2(11) . . . . ?
C7 C8 N2 Cu1 -64.4(7) . . . . ?
C7 C8 N2 C9 176.0(6) . . . 3_566 ?
C9 C10 C11 N1 -70.7(8) . . . . ?
C14 C13 C12 N1 125.4(7) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C16 C15 C14 C13 0.0(12) . . . . ?
C11 C10 C9 N2 174.1(6) . . . 3_566 ?
C11 N1 C12 C13 -174.7(6) . . . . ?
C12 N1 C11 C10 -168.2(6) . . . . ?
C12 C13 C14 C15 179.8(7) . . . . ?
O9 Dy1 Cu3 Dy1 -180(100) . . . 3_566 ?
O9 Dy1 Cu3 O6 179.6(2) . . . 3_566 ?
O9 Dy1 Cu3 O6 -0.4(2) . . . . ?
O9 Dy1 Cu3 O7 169.9(3) . . . . ?
O9 Dy1 Cu3 O7 -10.1(3) . . . 3_566 ?
O9 Dy1 Cu2 O4 -101.1(4) . . . . ?
O9 Dy1 Cu2 O7 121.4(4) . . . . ?
O9 Dy1 Cu2 O3 92.8(4) . . . . ?
O9 Dy1 Cu2 N1 -72.8(4) . . . . ?
O9 Dy1 Cu2 O10 23.6(4) . . . . ?
O9 Dy1 Cu1 O6 -104.4(2) . . . . ?
O9 Dy1 Cu1 O3 -92.3(3) . . . 3_566 ?
O9 Dy1 Cu1 O2 109.2(2) . . . . ?
O9 Dy1 Cu1 N2 81.6(3) . . . . ?
O9 Dy1 Cu1 O8 0.47(19) . . . . ?
O9 Dy1 O6 Cu3 179.7(2) . . . . ?
O9 Dy1 O6 Cu1 66.8(2) . . . . ?
O9 Dy1 O11 C22 141.0(6) . . . . ?
O9 Dy1 O4 Cu2 142.6(2) . . . . ?
O9 Dy1 O4 C18 6.0(6) . . . . ?
O9 Dy1 O7 Cu3 -18.2(4) . . . . ?
O9 Dy1 O7 Cu2 -140.3(3) . . . . ?
O9 Dy1 O5 C17 160.4(5) . . . . ?
O9 Dy1 O5 C19 -10.7(5) . . . . ?
O9 Dy1 O2 Cu1 -63.0(2) . . . . ?
O9 Dy1 O2 C2 85.1(5) . . . . ?
O9 Dy1 O1 C3 -72.1(5) . . . . ?
O9 Dy1 O1 C1 104.4(6) . . . . ?
C19 O5 C17 C18 -175.3(6) . . . . ?
C19 O5 C17 C16 4.9(10) . . . . ?
O8 Cu1 O6 Dy1 -73.7(2) . . . . ?
O8 Cu1 O6 Cu3 177.6(2) . . . . ?
O8 Cu1 O2 Dy1 70.78(19) . . . . ?
O8 Cu1 O2 C2 -77.5(5) . . . . ?
O8 Cu1 N2 C8 128.2(5) . . . . ?
O8 Cu1 N2 C9 -107.7(5) . . . 3_566 ?
O10 Cu2 O4 Dy1 -54.9(3) . . . . ?
O10 Cu2 O4 C18 81.2(5) . . . . ?
O10 Cu2 O7 Dy1 74.9(2) . . . . ?
O10 Cu2 O7 Cu3 -31.7(3) . . . . ?
O10 Cu2 O3 Cu1 30.6(3) . . . 3_566 ?
O10 Cu2 O3 C10 -95.3(5) . . . . ?
O10 Cu2 N1 C11 105.1(5) . . . . ?
O10 Cu2 N1 C12 -129.2(5) . . . . ?

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

data_cusm_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1481409'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         
'C46 H58 Cu5 N4 O22 Sm2, 2(F6 P), 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C50 H74 Cu5 F12 N4 O26 P2 Sm2'
_chemical_formula_weight         2055.55
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sm 0.07511 3.72796 24.00420 19.42580 13.43960 2.89604 2.47274 0.19645 14.39960
128.00700 2.20963001251
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.5555(19)
_cell_length_b                   14.872(3)
_cell_length_c                   14.873(3)
_cell_angle_alpha                63.49(3)
_cell_angle_beta                 84.78(3)
_cell_angle_gamma                71.57(3)
_cell_volume                     1791.1(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9624
_cell_measurement_theta_min      2.6475
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.9055
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1019.6733
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6285
_diffrn_reflns_theta_full        25.0064
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_details      
;
scan:
	Number of images: 90
	           Slice: -120.0000 - 60.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.0328
	          2theta: -29.8929
scan:
	Number of images: 80
	           Slice: -120.0000 - 40.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.0328
	          2theta: -29.8929
scan:
	Number of images: 70
	           Slice: -120.0000 - 20.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.0328
	          2theta: -29.8929
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             8434
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1087
_diffrn_orient_matrix_UB_12      0.0130
_diffrn_orient_matrix_UB_13      0.0148
_diffrn_orient_matrix_UB_21      -0.0087
_diffrn_orient_matrix_UB_22      -0.0686
_diffrn_orient_matrix_UB_23      0.0298
_diffrn_orient_matrix_UB_31      0.0373
_diffrn_orient_matrix_UB_32      0.0532
_diffrn_orient_matrix_UB_33      0.0450
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5528
_reflns_number_total             6285
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.2726
_refine_diff_density_min         -2.0354
_refine_diff_density_rms         0.2181
_refine_ls_d_res_high            0.8407
_refine_ls_d_res_low             9.0495
_refine_ls_goodness_of_fit_ref   1.0134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.0108
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1049
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H12a of O12, All O(H,H) groups
2. Restrained distances
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Riding coordinates:
 O12(H12a), O7(H7)
5.b Free rotating group:
 O13(H13a,H13b)
5.c Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C10(H10)
5.d Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b), C24(H24a,H24b)
5.e Me refined with riding coordinates:
 C1(H1a,H1b,H1c)
5.f Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C16(H16), C15(H15), C5(H5), C6(H6a), C12(H12)
5.g Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C25(H25a,H25b,H25c), C21(H21a,H21b,H21c), C23(H23a,H23b,
 H23c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Sm1 Sm 0.65525(2) 0.859034(16) 0.368248(15) 0.00904(10) Uani 1.000000 1 . U . .
Cu3 Cu 0.5 1.0 0.5 0.00903(17) Uani 1.000000 2 S TU P .
Cu2 Cu 0.48944(6) 0.74506(4) 0.57859(4) 0.00950(14) Uani 1.000000 1 . U . .
Cu1 Cu 0.59990(6) 1.12134(4) 0.28178(4) 0.00979(14) Uani 1.000000 1 . U . .
P1 P 1.23905(16) 0.66533(11) 0.09830(10) 0.0301(3) Uani 1.000000 1 . U . .
O6 O 0.6619(4) 0.9963(2) 0.4135(2) 0.0100(6) Uani 1.000000 1 . U . .
O3 O 0.3624(3) 0.7827(2) 0.6751(2) 0.0104(6) Uani 1.000000 1 . U . .
C18 C 0.6601(5) 0.6109(3) 0.4835(3) 0.0122(9) Uani 1.000000 1 . U . .
O4 O 0.5733(3) 0.7098(2) 0.4669(2) 0.0098(6) Uani 1.000000 1 . U . .
O7 O 0.4596(3) 0.8929(2) 0.4737(2) 0.0104(6) Uani 1.000000 1 . U . .
H7 H 0.3842(3) 0.9196(2) 0.4579(2) 0.0124(7) Uiso 1.000000 1 R U . .
O2 O 0.5074(3) 1.0323(2) 0.2596(2) 0.0109(6) Uani 1.000000 1 . U . .
O5 O 0.7916(3) 0.6945(2) 0.3464(2) 0.0131(7) Uani 1.000000 1 . U . .
O1 O 0.4970(3) 0.8738(2) 0.2318(2) 0.0137(7) Uani 1.000000 1 . U . .
O9 O 0.8196(3) 0.9139(2) 0.2479(2) 0.0179(7) Uani 1.000000 1 . U . .
O8 O 0.8227(3) 1.0740(2) 0.2197(2) 0.0153(7) Uani 1.000000 1 . U . .
O11 O 0.8300(3) 0.7700(2) 0.5050(2) 0.0159(7) Uani 1.000000 1 . U . .
N1 N 0.5215(4) 1.2452(3) 0.1506(3) 0.0128(8) Uani 1.000000 1 . U . .
H1 H 0.5856(4) 1.2395(3) 0.1029(3) 0.0154(9) Uiso 1.000000 1 R . . .
C2 C 0.4392(5) 1.0571(3) 0.1725(3) 0.0118(9) Uani 1.000000 1 . U . .
C4 C 0.3521(5) 0.9921(4) 0.0698(3) 0.0183(10) Uani 1.000000 1 . U . .
H4 H 0.3439(5) 0.9363(4) 0.0600(3) 0.0219(12) Uiso 1.000000 1 R . . .
C13 C 0.6371(5) 0.5191(3) 0.5609(3) 0.0139(9) Uani 1.000000 1 . U . .
C22 C 0.8132(5) 0.7410(3) 0.5985(3) 0.0140(10) Uani 1.000000 1 . U . .
C14 C 0.7338(5) 0.4201(3) 0.5759(3) 0.0152(10) Uani 1.000000 1 . U . .
H14 H 0.7200(5) 0.3595(3) 0.6282(3) 0.0182(12) Uiso 1.000000 1 R . . .
C9 C 0.5173(5) 1.3400(3) 0.1620(3) 0.0160(10) Uani 1.000000 1 . U . .
H9a H 0.5278(5) 1.3954(3) 0.0974(3) 0.0191(12) Uiso 1.000000 1 R . . .
H9b H 0.4236(5) 1.3662(3) 0.1871(3) 0.0191(12) Uiso 1.000000 1 R . . .
C16 C 0.8713(5) 0.5014(3) 0.4347(4) 0.0174(10) Uani 1.000000 1 . U . .
H16 H 0.9473(5) 0.4956(3) 0.3919(4) 0.0208(12) Uiso 1.000000 1 R . . .
C8 C 0.3735(5) 1.2529(4) 0.1188(4) 0.0190(10) Uani 1.000000 1 . U . .
H8 H 0.339(6) 1.308(4) 0.067(4) 0.0228(12) Uiso 1.000000 1 R . . .
C7 C 0.3736(5) 1.1614(4) 0.1004(3) 0.0143(9) Uani 1.000000 1 . U . .
C15 C 0.8497(5) 0.4106(3) 0.5143(3) 0.0173(10) Uani 1.000000 1 . U . .
H15 H 0.9134(5) 0.3441(3) 0.5257(3) 0.0208(12) Uiso 1.000000 1 R . . .
O10 O 0.6916(4) 0.7490(3) 0.6369(3) 0.0257(8) Uani 1.000000 1 . U . .
F6 F 1.4098(4) 0.6229(3) 0.1294(4) 0.0804(17) Uani 1.000000 1 . U . 2
C1 C 0.4739(5) 0.7856(4) 0.2248(3) 0.0165(10) Uani 1.000000 1 . U . .
H1a H 0.5262(5) 0.7209(4) 0.2806(3) 0.0248(14) Uiso 1.000000 1 R . . .
H1b H 0.3703(5) 0.7932(4) 0.2263(3) 0.0248(14) Uiso 1.000000 1 R . . .
H1c H 0.5099(5) 0.7841(4) 0.1630(3) 0.0248(14) Uiso 1.000000 1 R . . .
C3 C 0.4272(5) 0.9740(3) 0.1552(3) 0.0151(10) Uani 1.000000 1 . U . .
F1 F 1.2053(5) 0.7174(4) 0.1733(3) 0.0653(13) Uani 1.000000 1 . U . 2
F4 F 1.2656(5) 0.7716(3) 0.0152(3) 0.0718(15) Uani 1.000000 1 . U . 2
C5 C 0.2900(5) 1.0958(4) 0.0001(3) 0.0202(10) Uani 1.000000 1 . U . .
H5 H 0.2405(5) 1.1098(4) -0.0580(3) 0.0242(12) Uiso 1.000000 1 R . . .
C17 C 0.7772(5) 0.5998(3) 0.4208(3) 0.0117(9) Uani 1.000000 1 . U . .
C6 C 0.2999(5) 1.1790(4) 0.0148(3) 0.0189(10) Uani 1.000000 1 . U . .
H6a H 0.2567(5) 1.2479(4) -0.0334(3) 0.0227(12) Uiso 1.000000 1 R . . .
C20 C 0.8612(5) 0.9952(3) 0.2007(3) 0.0129(9) Uani 1.000000 1 . U . .
F3 F 1.2706(6) 0.6146(5) 0.0235(4) 0.0924(18) Uani 1.000000 1 . U . 2
O12 O 0.1742(4) 1.0021(3) 0.4175(3) 0.0265(8) Uani 1.000000 1 . U . .
H12a H 0.1527(4) 1.0526(3) 0.3617(3) 0.0397(12) Uiso 1.000000 1 R . . .
N2 N 0.4996(4) 0.5961(3) 0.6718(3) 0.0132(8) Uani 1.000000 1 . U . .
H2 H 0.5826(4) 0.5665(3) 0.7132(3) 0.0159(10) Uiso 1.000000 1 R . . .
C10 C 0.3566(5) 0.6905(3) 0.7644(3) 0.0113(9) Uani 1.000000 1 . U . .
H10 H 0.2620(5) 0.7058(3) 0.7948(3) 0.0136(11) Uiso 1.000000 1 R . . .
C12 C 0.5042(5) 0.5286(4) 0.6227(3) 0.0157(10) Uani 1.000000 1 . U . .
H12 H 0.4333(5) 0.4957(4) 0.6291(3) 0.0189(12) Uiso 1.000000 1 R . . .
C11 C 0.3701(5) 0.6028(3) 0.7339(3) 0.0109(9) Uani 1.000000 1 . U . .
H11a H 0.2813(5) 0.6187(3) 0.6957(3) 0.0131(11) Uiso 1.000000 1 R . . .
H11b H 0.3833(5) 0.5360(3) 0.7934(3) 0.0131(11) Uiso 1.000000 1 R . . .
C19 C 0.8908(5) 0.6860(4) 0.2690(3) 0.0187(10) Uani 1.000000 1 . U . .
H19a H 0.884(3) 0.7555(4) 0.2171(12) 0.0281(16) Uiso 1.000000 1 GR . . .
H19b H 0.9903(7) 0.650(2) 0.2978(6) 0.0281(16) Uiso 1.000000 1 GR . . .
H19c H 0.864(2) 0.647(2) 0.2406(17) 0.0281(16) Uiso 1.000000 1 GR . . .
C25 C 0.1592(6) 0.8664(4) 0.3732(4) 0.0323(14) Uani 1.000000 1 . U . .
H25a H 0.174(4) 0.9122(5) 0.3053(9) 0.049(2) Uiso 1.000000 1 GR . . .
H25b H 0.252(2) 0.816(2) 0.4058(16) 0.049(2) Uiso 1.000000 1 GR . . .
H25c H 0.093(2) 0.830(2) 0.372(2) 0.049(2) Uiso 1.000000 1 GR . . .
C24 C 0.0933(6) 0.9313(4) 0.4297(4) 0.0311(13) Uani 1.000000 1 . U . .
H24a H 0.0940(6) 0.8845(4) 0.5007(4) 0.0373(16) Uiso 1.000000 1 R . . .
H24b H -0.0086(6) 0.9717(4) 0.4053(4) 0.0373(16) Uiso 1.000000 1 R . . .
F2 F 1.2189(4) 0.5581(3) 0.1865(3) 0.0535(10) Uani 1.000000 1 . U . .
H6 H 0.727(5) 0.999(4) 0.431(4) 0.003(13) Uiso 1.000000 1 . . . .
O13 O 1.0544(5) 1.1461(3) 0.2254(3) 0.0391(10) Uani 1.000000 1 . U . .
C21 C 0.9658(6) 0.9947(4) 0.1193(4) 0.0242(12) Uani 1.000000 1 . U . .
H21a H 1.030(3) 0.9240(6) 0.1376(12) 0.0364(18) Uiso 1.000000 1 GR . . .
H21b H 0.9107(6) 1.020(3) 0.0574(7) 0.0364(18) Uiso 1.000000 1 GR . . .
H21c H 1.024(3) 1.040(2) 0.1109(18) 0.0364(18) Uiso 1.000000 1 GR . . .
C23 C 0.9519(6) 0.6949(5) 0.6646(4) 0.0304(13) Uani 1.000000 1 . U . .
H23a H 0.962(2) 0.6227(10) 0.7109(19) 0.0456(19) Uiso 1.000000 1 GR . . .
H23b H 1.0356(7) 0.698(3) 0.6237(5) 0.0456(19) Uiso 1.000000 1 GR . . .
H23c H 0.9468(19) 0.7347(18) 0.701(2) 0.0456(19) Uiso 1.000000 1 GR . . .
F5 F 1.0687(4) 0.7069(4) 0.0711(3) 0.0659(13) Uani 1.000000 1 . U . 1
H13a H 1.060(7) 1.193(4) 0.1666(19) 0.0586(15) Uiso 1.000000 1 G . . .
H13b H 0.978(4) 1.128(5) 0.227(4) 0.0586(15) Uiso 1.000000 1 G . . .


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
Sm1 Cu3 3.4070(10) 2_676 ?
Sm1 Cu2 3.3514(13) . ?
Sm1 Cu1 3.3898(12) . ?
Sm1 O6 2.437(3) . ?
Sm1 O4 2.383(3) . ?
Sm1 O7 2.405(3) . ?
Sm1 O2 2.375(3) . ?
Sm1 O5 2.531(3) . ?
Sm1 O1 2.530(3) . ?
Sm1 O9 2.309(3) . ?
Sm1 O11 2.344(3) . ?
Cu3 O6 1.924(3) . ?
Cu3 O6 1.924(3) 2_676 ?
Cu3 O7 1.953(3) . ?
Cu3 O7 1.953(3) 2_676 ?
Cu2 O3 1.953(3) . ?
Cu2 O4 1.987(3) . ?
Cu2 O7 1.992(3) . ?
Cu2 O10 2.216(3) . ?
Cu2 N2 1.996(4) . ?
Cu1 O6 1.977(3) . ?
Cu1 O3 1.940(3) 2_676 ?
Cu1 O2 1.956(3) . ?
Cu1 O8 2.270(3) . ?
Cu1 N1 1.986(4) . ?
P1 F6 1.581(4) . ?
P1 F1 1.580(4) . ?
P1 F4 1.594(4) . ?
P1 F3 1.562(4) . ?
P1 F2 1.606(4) . ?
P1 F5 1.567(4) . ?
O3 C10 1.433(5) . ?
C18 O4 1.362(5) . ?
C18 C13 1.406(6) . ?
C18 C17 1.407(6) . ?
O2 C2 1.347(5) . ?
O5 C17 1.389(5) . ?
O5 C19 1.448(5) . ?
O1 C1 1.445(5) . ?
O1 C3 1.400(5) . ?
O9 C20 1.267(5) . ?
O8 C20 1.263(5) . ?
O11 C22 1.270(5) . ?
N1 C9 1.482(6) . ?
N1 C8 1.486(6) . ?
C2 C7 1.404(6) . ?
C2 C3 1.408(6) . ?
C4 C3 1.393(7) . ?
C4 C5 1.382(7) . ?
C13 C14 1.398(6) . ?
C13 C12 1.506(6) . ?
C22 O10 1.242(6) . ?
C22 C23 1.502(7) . ?
C14 C15 1.385(7) . ?
C9 C10 1.519(7) 2_676 ?
C16 C15 1.404(6) . ?
C16 C17 1.389(6) . ?
C8 C7 1.502(7) . ?
C7 C6 1.391(6) . ?
C5 C6 1.382(7) . ?
C20 C21 1.499(6) . ?
O12 C24 1.434(6) . ?
N2 C12 1.471(6) . ?
N2 C11 1.480(5) . ?
C10 C11 1.527(6) . ?
C25 C24 1.510(8) . ?

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
Cu2 Sm1 Cu3 61.705(9) . 2_676 ?
Cu1 Sm1 Cu3 55.447(9) . 2_676 ?
Cu1 Sm1 Cu2 116.179(13) . . ?
O6 Sm1 Cu3 33.51(7) . 2_676 ?
O6 Sm1 Cu2 91.76(7) . . ?
O6 Sm1 Cu1 35.07(7) . . ?
O4 Sm1 Cu3 97.09(7) . 2_676 ?
O4 Sm1 Cu2 35.75(7) . . ?
O4 Sm1 Cu1 148.37(7) . . ?
O4 Sm1 O6 127.24(10) . . ?
O7 Sm1 Cu3 34.05(7) . 2_676 ?
O7 Sm1 Cu2 35.98(7) . . ?
O7 Sm1 Cu1 82.03(7) . . ?
O7 Sm1 O6 67.52(10) . . ?
O7 Sm1 O4 66.88(9) . . ?
O2 Sm1 Cu3 69.04(7) . 2_676 ?
O2 Sm1 Cu2 112.64(7) . . ?
O2 Sm1 Cu1 34.28(7) . . ?
O2 Sm1 O6 65.20(10) . . ?
O2 Sm1 O4 127.10(10) . . ?
O2 Sm1 O7 78.17(10) . . ?
O5 Sm1 Cu3 155.65(7) . 2_676 ?
O5 Sm1 Cu2 97.86(6) . . ?
O5 Sm1 Cu1 145.81(6) . . ?
O5 Sm1 O6 149.07(11) . . ?
O5 Sm1 O4 65.07(9) . . ?
O5 Sm1 O7 131.94(9) . . ?
O5 Sm1 O2 134.64(10) . . ?
O1 Sm1 Cu3 118.25(7) . 2_676 ?
O1 Sm1 Cu2 103.08(7) . . ?
O1 Sm1 Cu1 96.84(7) . . ?
O1 Sm1 O6 128.90(10) . . ?
O1 Sm1 O4 82.13(10) . . ?
O1 Sm1 O7 97.44(10) . . ?
O1 Sm1 O2 63.94(9) . . ?
O1 Sm1 O5 77.36(10) . . ?
O9 Sm1 Cu3 119.77(8) . 2_676 ?
O9 Sm1 Cu2 166.44(9) . . ?
O9 Sm1 Cu1 69.24(8) . . ?
O9 Sm1 O6 87.00(10) . . ?
O9 Sm1 O4 141.88(10) . . ?
O9 Sm1 O7 151.21(10) . . ?
O9 Sm1 O2 79.04(11) . . ?
O9 Sm1 O5 76.86(10) . . ?
O9 Sm1 O1 88.09(11) . . ?
O11 Sm1 Cu3 81.16(8) . 2_676 ?
O11 Sm1 Cu2 71.25(7) . . ?
O11 Sm1 Cu1 107.41(8) . . ?
O11 Sm1 O6 75.91(11) . . ?
O11 Sm1 O4 80.02(10) . . ?
O11 Sm1 O7 91.31(10) . . ?
O11 Sm1 O2 140.87(10) . . ?
O11 Sm1 O5 79.50(10) . . ?
O11 Sm1 O1 155.16(10) . . ?
O11 Sm1 O9 95.38(11) . . ?
Sm1 Cu3 Sm1 180.0 . 2_676 ?
O6 Cu3 Sm1 44.36(9) . . ?
O6 Cu3 Sm1 135.64(9) 2_676 . ?
O6 Cu3 Sm1 44.36(9) 2_676 2_676 ?
O6 Cu3 Sm1 135.64(9) . 2_676 ?
O6 Cu3 O6 180.0 . 2_676 ?
O7 Cu3 Sm1 43.60(8) . . ?
O7 Cu3 Sm1 136.40(8) 2_676 . ?
O7 Cu3 Sm1 136.40(8) . 2_676 ?
O7 Cu3 Sm1 43.60(8) 2_676 2_676 ?
O7 Cu3 O6 92.09(13) . 2_676 ?
O7 Cu3 O6 87.91(13) . . ?
O7 Cu3 O6 87.91(13) 2_676 2_676 ?
O7 Cu3 O6 92.09(13) 2_676 . ?
O7 Cu3 O7 180.0 2_676 . ?
O3 Cu2 Sm1 139.50(8) . . ?
O4 Cu2 Sm1 44.48(8) . . ?
O4 Cu2 O3 166.24(12) . . ?
O7 Cu2 Sm1 45.17(8) . . ?
O7 Cu2 O3 95.95(12) . . ?
O7 Cu2 O4 83.07(11) . . ?
O10 Cu2 Sm1 77.08(9) . . ?
O10 Cu2 O3 94.47(12) . . ?
O10 Cu2 O4 99.23(12) . . ?
O10 Cu2 O7 89.02(13) . . ?
N2 Cu2 Sm1 134.41(10) . . ?
N2 Cu2 O3 85.76(13) . . ?
N2 Cu2 O4 93.42(13) . . ?
N2 Cu2 O7 172.06(14) . . ?
N2 Cu2 O10 98.59(15) . . ?
O6 Cu1 Sm1 45.09(9) . . ?
O3 Cu1 Sm1 139.27(9) 2_676 . ?
O3 Cu1 O6 94.72(13) 2_676 . ?
O2 Cu1 Sm1 43.15(8) . . ?
O2 Cu1 O6 82.48(13) . . ?
O2 Cu1 O3 162.59(12) . 2_676 ?
O8 Cu1 Sm1 79.90(8) . . ?
O8 Cu1 O6 91.78(12) . . ?
O8 Cu1 O3 98.43(11) . 2_676 ?
O8 Cu1 O2 98.82(12) . . ?
N1 Cu1 Sm1 132.92(11) . . ?
N1 Cu1 O6 175.32(15) . . ?
N1 Cu1 O3 87.68(13) . 2_676 ?
N1 Cu1 O2 94.04(14) . . ?
N1 Cu1 O8 91.84(13) . . ?
F1 P1 F6 90.8(3) . . ?
F4 P1 F6 87.4(2) . . ?
F4 P1 F1 88.0(2) . . ?
F3 P1 F6 89.8(3) . . ?
F3 P1 F1 179.4(3) . . ?
F3 P1 F4 91.8(3) . . ?
Cu3 O6 Sm1 102.13(13) 2_676 . ?
Cu1 O6 Sm1 99.84(13) . . ?
Cu1 O6 Cu3 108.30(15) . 2_676 ?
Cu1 O3 Cu2 119.20(14) 2_676 . ?
C10 O3 Cu2 111.4(2) . . ?
C10 O3 Cu1 107.0(2) . 2_676 ?
C13 C18 O4 122.5(4) . . ?
C17 C18 O4 118.9(4) . . ?
C17 C18 C13 118.6(4) . . ?
Cu2 O4 Sm1 99.77(11) . . ?
C18 O4 Sm1 120.5(2) . . ?
C18 O4 Cu2 122.2(3) . . ?
Cu3 O7 Sm1 102.35(12) . . ?
Cu2 O7 Sm1 98.86(12) . . ?
Cu2 O7 Cu3 122.94(15) . . ?
Cu1 O2 Sm1 102.56(12) . . ?
C2 O2 Sm1 123.7(3) . . ?
C2 O2 Cu1 125.2(3) . . ?
C17 O5 Sm1 116.4(2) . . ?
C19 O5 Sm1 127.8(2) . . ?
C19 O5 C17 115.7(3) . . ?
C1 O1 Sm1 125.1(2) . . ?
C3 O1 Sm1 118.8(3) . . ?
C3 O1 C1 116.1(3) . . ?
C20 O9 Sm1 138.3(3) . . ?
C20 O8 Cu1 121.2(3) . . ?
C22 O11 Sm1 130.6(3) . . ?
C9 N1 Cu1 106.7(3) . . ?
C8 N1 Cu1 112.7(3) . . ?
C8 N1 C9 111.4(4) . . ?
C7 C2 O2 123.4(4) . . ?
C3 C2 O2 118.1(4) . . ?
C3 C2 C7 118.4(4) . . ?
C5 C4 C3 117.7(4) . . ?
C14 C13 C18 119.4(4) . . ?
C12 C13 C18 119.5(4) . . ?
C12 C13 C14 121.0(4) . . ?
O10 C22 O11 124.4(4) . . ?
C23 C22 O11 116.2(4) . . ?
C23 C22 O10 119.4(4) . . ?
C15 C14 C13 121.2(4) . . ?
C10 C9 N1 108.4(4) 2_676 . ?
C17 C16 C15 118.9(4) . . ?
C7 C8 N1 113.5(4) . . ?
C8 C7 C2 120.5(4) . . ?
C6 C7 C2 119.1(4) . . ?
C6 C7 C8 120.3(4) . . ?
C16 C15 C14 120.0(4) . . ?
C22 O10 Cu2 126.1(3) . . ?
C2 C3 O1 113.3(4) . . ?
C4 C3 O1 124.4(4) . . ?
C4 C3 C2 122.3(4) . . ?
C6 C5 C4 121.5(4) . . ?
O5 C17 C18 114.7(4) . . ?
C16 C17 C18 121.8(4) . . ?
C16 C17 O5 123.5(4) . . ?
C5 C6 C7 121.1(4) . . ?
O8 C20 O9 124.1(4) . . ?
C21 C20 O9 117.0(4) . . ?
C21 C20 O8 118.9(4) . . ?
C12 N2 Cu2 115.3(3) . . ?
C11 N2 Cu2 105.9(3) . . ?
C11 N2 C12 111.4(3) . . ?
C9 C10 O3 108.6(3) 2_676 . ?
C11 C10 O3 107.8(3) . . ?
C11 C10 C9 111.4(4) . 2_676 ?
N2 C12 C13 112.2(4) . . ?
C10 C11 N2 107.8(3) . . ?
C25 C24 O12 111.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C1 0.0010
C1 0.0500
C1 0.0050
C5 0.0050
C5 0.0100
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 114 27 ' '
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_cutb
_database_code_depnum_ccdc_archive 'CCDC 1481410'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H62 Cu5 N4 O22 Tb2, 2(N O3), 4(C2 H6 O), 2(C2 H5 O)'
_chemical_formula_sum            'C58 H96 Cu5 N6 O34 Tb2'
_chemical_formula_weight         2056.95
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.795(3)
_cell_length_b                   16.128(3)
_cell_length_c                   19.041(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.99(3)
_cell_angle_gamma                90.00
_cell_volume                     3777.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7546
_cell_measurement_theta_min      3.3600
_cell_measurement_theta_max      28.9950
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2066
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14414
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5719
_reflns_number_total             6645
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.842
_refine_diff_density_min         -2.621
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0960P)²+9.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 O6-H6
 1.18 with sigma of 0.02
 O7-H7
 1 with sigma of 0.02
 O6-H6
 1 with sigma of 0.02
 C27-C26
 1.4 with sigma of 0.02
 H6-O6
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N1(H1), C10(H10), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C25(H25A,H25B),
 C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C15(H15), C14(H14), C6(H6A), C16(H16), C29(H29)
3.d Tetrahedral OH refined with riding coordinates:
 O17(H17)
3.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C21(H21A,H21B,
 H21C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C)
3.f Idealised tetrahedral OH refined as rotating group:
 O16(H16A), O15(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.75380(3) 0.499925(17) 0.878957(17) 0.01227(16) Uani 1 d . . 1 . . .
Cu2 Cu 0.92650(7) 0.65033(5) 0.86851(5) 0.0176(2) Uani 1 d . . 1 . . .
Cu3 Cu 1.0000 0.5000 1.0000 0.0120(3) Uani 1 d . . 2 S T P
Cu1 Cu 0.85673(7) 0.33757(5) 0.98485(4) 0.0146(2) Uani 1 d . . 1 . . .
C19 C 0.4751(6) 0.5402(5) 0.7969(5) 0.0288(18) Uani 1 d . . 1 . . .
H19A H 0.4765 0.4836 0.8128 0.043 Uiso 1 calc . . 1 GR . .
H19B H 0.4330 0.5442 0.7468 0.043 Uiso 1 calc . . 1 GR . .
H19C H 0.4429 0.5743 0.8267 0.043 Uiso 1 calc . . 1 GR . .
O6 O 0.8574(4) 0.4587(3) 0.9952(2) 0.0122(9) Uani 1 d . . 1 D . .
O3 O 1.0761(4) 0.6825(3) 0.9128(2) 0.0148(10) Uani 1 d . . 1 . . .
O7 O 0.9425(4) 0.5306(3) 0.8965(2) 0.0146(10) Uani 1 d . . 1 D . .
O4 O 0.7831(4) 0.6111(3) 0.8074(2) 0.0167(10) Uani 1 d . . 1 . . .
O5 O 0.5836(4) 0.5677(3) 0.8037(2) 0.0173(10) Uani 1 d . . 1 . . .
N1 N 0.8637(5) 0.2160(4) 0.9696(3) 0.0201(13) Uani 1 d . . 1 . . .
H1 H 0.7954 0.1951 0.9614 0.024 Uiso 1 calc . . 1 R . .
O2 O 0.8256(4) 0.3655(3) 0.8816(2) 0.0190(10) Uani 1 d . . 1 . . .
C10 C 1.0930(6) 0.7691(4) 0.9004(4) 0.0198(15) Uani 1 d . . 1 . . .
H10 H 1.1688 0.7779 0.9006 0.024 Uiso 1 calc . . 1 R . .
O1 O 0.7094(4) 0.4220(3) 0.7586(2) 0.0212(11) Uani 1 d . . 1 . . .
C3 C 0.7350(6) 0.3377(4) 0.7580(4) 0.0175(15) Uani 1 d . . 1 . . .
N2 N 0.9086(5) 0.7623(3) 0.8220(3) 0.0157(12) Uani 1 d . . 1 . . .
H2 H 0.8803 0.7968 0.8499 0.019 Uiso 1 calc . . 1 R . .
C18 C 0.7030(6) 0.6649(4) 0.7760(4) 0.0177(15) Uani 1 d . . 1 . . .
C8 C 0.9040(6) 0.1956(4) 0.9052(4) 0.0222(16) Uani 1 d . . 1 . . .
H8A H 0.9111 0.1359 0.9023 0.027 Uiso 1 calc . . 1 R . .
H8B H 0.9757 0.2196 0.9123 0.027 Uiso 1 calc . . 1 R . .
C17 C 0.5951(6) 0.6444(4) 0.7731(3) 0.0163(14) Uani 1 d . . 1 . . .
C7 C 0.8309(6) 0.2267(4) 0.8343(4) 0.0198(15) Uani 1 d . . 1 . . .
C2 C 0.7978(6) 0.3104(4) 0.8270(3) 0.0163(14) Uani 1 d . . 1 . . .
C5 C 0.7413(7) 0.2035(5) 0.7076(4) 0.0264(17) Uani 1 d . . 1 . . .
H5 H 0.7237 0.1678 0.6678 0.032 Uiso 1 calc . . 1 R . .
C9 C 0.9317(6) 0.1806(4) 1.0386(3) 0.0180(14) Uani 1 d . . 1 . . .
H9A H 1.0082 0.1848 1.0407 0.022 Uiso 1 calc . . 1 R . .
H9B H 0.9140 0.1227 1.0427 0.022 Uiso 1 calc . . 1 R . .
C12 C 0.8370(6) 0.7644(4) 0.7468(4) 0.0211(15) Uani 1 d . . 1 . . .
H12A H 0.8639 0.7261 0.7167 0.025 Uiso 1 calc . . 1 R . .
H12B H 0.8376 0.8197 0.7268 0.025 Uiso 1 calc . . 1 R . .
C13 C 0.7218(6) 0.7412(4) 0.7453(4) 0.0191(15) Uani 1 d . . 1 . . .
C4 C 0.7073(6) 0.2852(5) 0.6985(4) 0.0212(15) Uani 1 d . . 1 . . .
H4 H 0.6666 0.3044 0.6531 0.025 Uiso 1 calc . . 1 R . .
C15 C 0.5304(7) 0.7726(5) 0.7111(4) 0.0316(19) Uani 1 d . . 1 . . .
H15 H 0.4733 0.8078 0.6888 0.038 Uiso 1 calc . . 1 R . .
C14 C 0.6361(6) 0.7937(5) 0.7142(4) 0.0247(16) Uani 1 d . . 1 . . .
H14 H 0.6500 0.8442 0.6950 0.030 Uiso 1 calc . . 1 R . .
C6 C 0.8000(6) 0.1745(4) 0.7739(4) 0.0214(16) Uani 1 d . . 1 . . .
H6A H 0.8198 0.1188 0.7789 0.026 Uiso 1 calc . . 1 R . .
C16 C 0.5100(6) 0.6969(5) 0.7424(4) 0.0244(16) Uani 1 d . . 1 . . .
H16 H 0.4395 0.6826 0.7423 0.029 Uiso 1 calc . . 1 R . .
O12 O 1.2424(6) 0.5051(4) 0.8999(3) 0.0359(16) Uani 1 d . . 1 . . .
O8 O 0.6792(4) 0.3239(3) 0.9873(3) 0.0254(12) Uani 1 d . . 1 . . .
O9 O 0.6209(4) 0.4341(3) 0.9169(3) 0.0206(11) Uani 1 d . . 1 . . .
O14 O 1.2366(5) 0.4793(3) 0.7870(3) 0.0303(13) Uani 1 d . . 1 . . .
O11 O 0.7367(4) 0.6112(3) 0.9505(3) 0.0231(11) Uani 1 d . . 1 . . .
N3 N 1.1901(6) 0.4875(4) 0.8359(4) 0.0222(15) Uani 1 d . . 1 . . .
O13 O 1.0891(5) 0.4770(4) 0.8203(3) 0.0395(15) Uani 1 d . . 1 . . .
O16 O 0.3445(5) 0.6595(4) 0.4893(3) 0.0422(16) Uani 1 d . . 1 . . .
H16A H 0.3552 0.7096 0.4944 0.063 Uiso 1 calc . . 1 GR . .
O10 O 0.8944(6) 0.6743(5) 0.9790(4) 0.056(2) Uani 1 d . . 1 . . .
C22 C 0.8072(7) 0.6572(5) 0.9910(4) 0.0275(18) Uani 1 d . . 1 . . .
C20 C 0.6102(6) 0.3791(4) 0.9626(3) 0.0185(15) Uani 1 d . . 1 . . .
O17 O 0.8534(6) 0.9155(5) 0.8946(4) 0.065(2) Uani 1 d . . 1 . . .
H17 H 0.8930 0.9509 0.8846 0.097 Uiso 1 calc . . 1 R . .
C11 C 1.0185(6) 0.7909(4) 0.8257(4) 0.0223(16) Uani 1 d . . 1 . . .
H11A H 1.0183 0.8504 0.8183 0.027 Uiso 1 calc . . 1 R . .
H11B H 1.0440 0.7644 0.7877 0.027 Uiso 1 calc . . 1 R . .
C23 C 0.7788(8) 0.7032(6) 1.0517(5) 0.039(2) Uani 1 d . . 1 . . .
H23A H 0.7415 0.7536 1.0330 0.058 Uiso 1 calc . . 1 GR . .
H23B H 0.8441 0.7161 1.0892 0.058 Uiso 1 calc . . 1 GR . .
H23C H 0.7325 0.6693 1.0719 0.058 Uiso 1 calc . . 1 GR . .
C1 C 0.6507(8) 0.4556(5) 0.6876(4) 0.037(2) Uani 1 d . . 1 . . .
H1A H 0.5808 0.4296 0.6713 0.055 Uiso 1 calc . . 1 GR . .
H1B H 0.6914 0.4451 0.6530 0.055 Uiso 1 calc . . 1 GR . .
H1C H 0.6415 0.5143 0.6918 0.055 Uiso 1 calc . . 1 GR . .
C21 C 0.5118(7) 0.3857(5) 0.9899(5) 0.0307(19) Uani 1 d . . 1 . . .
H21A H 0.5005 0.3341 1.0119 0.046 Uiso 1 calc . . 1 GR . .
H21B H 0.4495 0.3979 0.9499 0.046 Uiso 1 calc . . 1 GR . .
H21C H 0.5222 0.4292 1.0256 0.046 Uiso 1 calc . . 1 GR . .
C28 C 0.8476(9) 0.5535(8) 0.5953(6) 0.059(3) Uani 1 d . . 1 . . .
H28A H 0.8852 0.5724 0.5611 0.088 Uiso 1 calc . . 1 GR . .
H28B H 0.7884 0.5904 0.5945 0.088 Uiso 1 calc . . 1 GR . .
H28C H 0.8200 0.4986 0.5822 0.088 Uiso 1 calc . . 1 GR . .
C29 C 0.9243(10) 0.5522(7) 0.6702(6) 0.062(3) Uani 1 d . . 1 . . .
H29 H 0.9143 0.5800 0.7106 0.074 Uiso 1 calc . . 1 R . .
C25 C 0.7508(12) 0.9471(10) 0.8838(7) 0.092(6) Uani 1 d . . 1 . . .
H25A H 0.7224 0.9641 0.8333 0.110 Uiso 1 calc . . 1 R . .
H25B H 0.7534 0.9954 0.9146 0.110 Uiso 1 calc . . 1 R . .
C24 C 0.6800(11) 0.8851(10) 0.9013(6) 0.081(4) Uani 1 d . . 1 . . .
H24A H 0.7043 0.8308 0.8922 0.121 Uiso 1 calc . . 1 GR . .
H24B H 0.6070 0.8936 0.8714 0.121 Uiso 1 calc . . 1 GR . .
H24C H 0.6817 0.8897 0.9519 0.121 Uiso 1 calc . . 1 GR . .
O15 O 1.0135(8) 0.5024(4) 0.6696(5) 0.054(2) Uani 1 d . . 1 . . .
H15A H 1.0487 0.4925 0.7117 0.080 Uiso 1 calc . . 1 GR . .
C26 C 0.4179(12) 0.6164(11) 0.5484(8) 0.101(5) Uani 1 d . . 1 D . .
H26A H 0.4056 0.6318 0.5947 0.121 Uiso 1 calc . . 1 R . .
H26B H 0.4090 0.5569 0.5421 0.121 Uiso 1 calc . . 1 R . .
C27 C 0.5188(15) 0.6401(11) 0.5458(11) 0.140(9) Uani 1 d . . 1 D . .
H27A H 0.5145 0.6639 0.4989 0.210 Uiso 1 calc . . 1 GR . .
H27B H 0.5660 0.5927 0.5535 0.210 Uiso 1 calc . . 1 GR . .
H27C H 0.5473 0.6805 0.5833 0.210 Uiso 1 calc . . 1 GR . .
H7 H 1.007(5) 0.506(5) 0.883(6) 0.04(3) Uiso 1 d . . 1 D . .
H6 H 0.821(6) 0.472(5) 1.035(3) 0.03(2) Uiso 1 d . . 1 D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Cu2 3.3239(10) . ?
Tb1 Cu3 3.3520(13) . ?
Tb1 Cu1 3.3456(10) . ?
Tb1 O6 2.341(4) . ?
Tb1 O7 2.396(5) . ?
Tb1 O4 2.343(4) . ?
Tb1 O5 2.504(5) . ?
Tb1 O2 2.350(5) . ?
Tb1 O1 2.536(5) . ?
Tb1 O9 2.284(5) . ?
Tb1 O11 2.300(5) . ?
Cu2 O3 1.938(5) . ?
Cu2 O7 1.999(5) . ?
Cu2 O4 1.986(5) . ?
Cu2 N2 1.996(5) . ?
Cu2 O10 2.284(6) . ?
Cu3 Tb1 3.3520(12) 3_767 ?
Cu3 O6 1.921(4) . ?
Cu3 O6 1.921(4) 3_767 ?
Cu3 O7 1.967(4) 3_767 ?
Cu3 O7 1.967(4) . ?
Cu1 O6 1.964(5) . ?
Cu1 O3 1.928(5) 3_767 ?
Cu1 N1 1.987(6) . ?
Cu1 O2 1.949(4) . ?
Cu1 O8 2.295(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O5 1.430(8) . ?
O6 H6 1.019(12) . ?
O3 Cu1 1.928(5) 3_767 ?
O3 C10 1.442(8) . ?
O7 H7 1.00(2) . ?
O4 C18 1.350(8) . ?
O5 C17 1.391(8) . ?
N1 H1 0.9100 . ?
N1 C8 1.493(9) . ?
N1 C9 1.477(9) . ?
O2 C2 1.338(8) . ?
C10 H10 0.9800 . ?
C10 C9 1.520(9) 3_767 ?
C10 C11 1.520(10) . ?
O1 C3 1.400(8) . ?
O1 C1 1.458(8) . ?
C3 C2 1.409(10) . ?
C3 C4 1.380(10) . ?
N2 H2 0.9100 . ?
N2 C12 1.472(9) . ?
N2 C11 1.463(9) . ?
C18 C17 1.406(10) . ?
C18 C13 1.412(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.501(10) . ?
C17 C16 1.376(10) . ?
C7 C2 1.411(10) . ?
C7 C6 1.392(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(11) . ?
C5 C6 1.361(11) . ?
C9 C10 1.520(10) 3_767 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.513(10) . ?
C13 C14 1.382(10) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.380(11) . ?
C15 C16 1.415(11) . ?
C14 H14 0.9300 . ?
C6 H6A 0.9300 . ?
C16 H16 0.9300 . ?
O12 N3 1.251(9) . ?
O8 C20 1.250(9) . ?
O9 C20 1.276(8) . ?
O14 N3 1.242(8) . ?
O11 C22 1.255(9) . ?
N3 O13 1.256(9) . ?
O16 H16A 0.8200 . ?
O16 C26 1.431(15) . ?
O10 C22 1.229(10) . ?
C22 C23 1.501(10) . ?
C20 C21 1.492(10) . ?
O17 H17 0.8200 . ?
O17 C25 1.370(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.491(15) . ?
C29 H29 0.9300 . ?
C29 O15 1.399(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.45(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O15 H15A 0.8200 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.360(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
Cu2 Tb1 Cu3 61.741(19) . . ?
Cu2 Tb1 Cu1 116.70(3) . . ?
Cu1 Tb1 Cu3 56.39(2) . . ?
O6 Tb1 Cu2 92.93(11) . . ?
O6 Tb1 Cu3 33.90(10) . . ?
O6 Tb1 Cu1 35.09(11) . . ?
O6 Tb1 O7 68.93(15) . . ?
O6 Tb1 O4 128.84(16) . . ?
O6 Tb1 O5 147.31(15) . . ?
O6 Tb1 O2 66.54(15) . . ?
O6 Tb1 O1 129.87(15) . . ?
O7 Tb1 Cu2 36.57(11) . . ?
O7 Tb1 Cu3 35.31(10) . . ?
O7 Tb1 Cu1 82.13(11) . . ?
O7 Tb1 O5 132.34(15) . . ?
O7 Tb1 O1 101.21(16) . . ?
O4 Tb1 Cu2 36.05(12) . . ?
O4 Tb1 Cu3 97.41(12) . . ?
O4 Tb1 Cu1 148.18(12) . . ?
O4 Tb1 O7 66.86(16) . . ?
O4 Tb1 O5 65.55(15) . . ?
O4 Tb1 O2 126.44(16) . . ?
O4 Tb1 O1 83.44(15) . . ?
O5 Tb1 Cu2 97.73(11) . . ?
O5 Tb1 Cu3 153.85(11) . . ?
O5 Tb1 Cu1 145.34(11) . . ?
O5 Tb1 O1 75.88(16) . . ?
O2 Tb1 Cu2 114.32(12) . . ?
O2 Tb1 Cu3 72.41(12) . . ?
O2 Tb1 Cu1 34.77(11) . . ?
O2 Tb1 O7 79.28(17) . . ?
O2 Tb1 O5 133.49(16) . . ?
O2 Tb1 O1 63.33(15) . . ?
O1 Tb1 Cu2 107.13(12) . . ?
O1 Tb1 Cu3 123.74(12) . . ?
O1 Tb1 Cu1 96.30(11) . . ?
O9 Tb1 Cu2 157.40(13) . . ?
O9 Tb1 Cu3 115.03(12) . . ?
O9 Tb1 Cu1 69.47(12) . . ?
O9 Tb1 O6 81.13(16) . . ?
O9 Tb1 O7 149.44(16) . . ?
O9 Tb1 O4 142.34(17) . . ?
O9 Tb1 O5 77.21(16) . . ?
O9 Tb1 O2 83.42(17) . . ?
O9 Tb1 O1 93.13(17) . . ?
O9 Tb1 O11 88.58(18) . . ?
O11 Tb1 Cu2 68.83(13) . . ?
O11 Tb1 Cu3 79.45(13) . . ?
O11 Tb1 Cu1 109.86(12) . . ?
O11 Tb1 O6 77.46(16) . . ?
O11 Tb1 O7 90.73(18) . . ?
O11 Tb1 O4 78.66(17) . . ?
O11 Tb1 O5 77.81(17) . . ?
O11 Tb1 O2 143.90(16) . . ?
O11 Tb1 O1 152.55(16) . . ?
O3 Cu2 Tb1 139.69(13) . . ?
O3 Cu2 O7 97.26(19) . . ?
O3 Cu2 O4 169.35(19) . . ?
O3 Cu2 N2 86.0(2) . . ?
O3 Cu2 O10 87.7(2) . . ?
O7 Cu2 Tb1 45.56(14) . . ?
O7 Cu2 O10 87.1(2) . . ?
O4 Cu2 Tb1 43.96(13) . . ?
O4 Cu2 O7 81.86(19) . . ?
O4 Cu2 N2 93.1(2) . . ?
O4 Cu2 O10 102.8(2) . . ?
N2 Cu2 Tb1 133.61(17) . . ?
N2 Cu2 O7 169.4(2) . . ?
N2 Cu2 O10 103.2(3) . . ?
O10 Cu2 Tb1 77.11(17) . . ?
Tb1 Cu3 Tb1 180.0 . 3_767 ?
O6 Cu3 Tb1 42.82(12) 3_767 3_767 ?
O6 Cu3 Tb1 42.82(12) . . ?
O6 Cu3 Tb1 137.18(12) 3_767 . ?
O6 Cu3 Tb1 137.18(12) . 3_767 ?
O6 Cu3 O6 180.000(1) . 3_767 ?
O6 Cu3 O7 92.82(19) 3_767 . ?
O6 Cu3 O7 87.18(19) 3_767 3_767 ?
O6 Cu3 O7 87.18(19) . . ?
O6 Cu3 O7 92.82(19) . 3_767 ?
O7 Cu3 Tb1 44.75(14) 3_767 3_767 ?
O7 Cu3 Tb1 44.75(14) . . ?
O7 Cu3 Tb1 135.25(14) 3_767 . ?
O7 Cu3 Tb1 135.25(14) . 3_767 ?
O7 Cu3 O7 180.000(1) . 3_767 ?
O6 Cu1 Tb1 43.26(13) . . ?
O6 Cu1 N1 175.6(2) . . ?
O6 Cu1 O8 94.02(19) . . ?
O3 Cu1 Tb1 137.08(13) 3_767 . ?
O3 Cu1 O6 94.43(18) 3_767 . ?
O3 Cu1 N1 87.5(2) 3_767 . ?
O3 Cu1 O2 165.7(2) 3_767 . ?
O3 Cu1 O8 97.58(18) 3_767 . ?
N1 Cu1 Tb1 135.23(17) . . ?
N1 Cu1 O8 89.6(2) . . ?
O2 Cu1 Tb1 43.44(13) . . ?
O2 Cu1 O6 82.26(18) . . ?
O2 Cu1 N1 94.9(2) . . ?
O2 Cu1 O8 96.6(2) . . ?
O8 Cu1 Tb1 81.92(13) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
Tb1 O6 H6 113(5) . . ?
Cu3 O6 Tb1 103.28(17) . . ?
Cu3 O6 Cu1 109.1(2) . . ?
Cu3 O6 H6 121(5) . . ?
Cu1 O6 Tb1 101.65(19) . . ?
Cu1 O6 H6 107(5) . . ?
Cu1 O3 Cu2 120.5(2) 3_767 . ?
C10 O3 Cu2 111.3(4) . . ?
C10 O3 Cu1 106.4(4) . 3_767 ?
Tb1 O7 H7 139(5) . . ?
Cu2 O7 Tb1 97.87(19) . . ?
Cu2 O7 H7 110(5) . . ?
Cu3 O7 Tb1 99.94(18) . . ?
Cu3 O7 Cu2 119.5(2) . . ?
Cu3 O7 H7 93(6) . . ?
Cu2 O4 Tb1 99.99(18) . . ?
C18 O4 Tb1 121.8(4) . . ?
C18 O4 Cu2 121.4(4) . . ?
C19 O5 Tb1 125.8(4) . . ?
C17 O5 Tb1 116.9(4) . . ?
C17 O5 C19 116.8(5) . . ?
Cu1 N1 H1 108.2 . . ?
C8 N1 Cu1 112.2(4) . . ?
C8 N1 H1 108.2 . . ?
C9 N1 Cu1 106.9(4) . . ?
C9 N1 H1 108.2 . . ?
C9 N1 C8 113.2(6) . . ?
Cu1 O2 Tb1 101.79(18) . . ?
C2 O2 Tb1 125.2(4) . . ?
C2 O2 Cu1 124.5(4) . . ?
O3 C10 H10 109.5 . . ?
O3 C10 C9 108.6(5) . 3_767 ?
O3 C10 C11 107.1(6) . . ?
C9 C10 H10 109.5 3_767 . ?
C9 C10 C11 112.5(6) 3_767 . ?
C11 C10 H10 109.5 . . ?
C3 O1 Tb1 119.6(4) . . ?
C3 O1 C1 114.5(5) . . ?
C1 O1 Tb1 125.7(4) . . ?
O1 C3 C2 111.7(6) . . ?
C4 C3 O1 126.6(6) . . ?
C4 C3 C2 121.7(6) . . ?
Cu2 N2 H2 108.1 . . ?
C12 N2 Cu2 114.7(4) . . ?
C12 N2 H2 108.1 . . ?
C11 N2 Cu2 105.9(4) . . ?
C11 N2 H2 108.1 . . ?
C11 N2 C12 111.8(5) . . ?
O4 C18 C17 118.9(6) . . ?
O4 C18 C13 123.3(6) . . ?
C17 C18 C13 117.8(6) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C7 113.2(6) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
O5 C17 C18 114.1(6) . . ?
C16 C17 O5 124.2(6) . . ?
C16 C17 C18 121.7(6) . . ?
C2 C7 C8 120.3(6) . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 C2 119.3(7) . . ?
O2 C2 C3 118.6(6) . . ?
O2 C2 C7 123.4(6) . . ?
C3 C2 C7 118.0(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.2(7) . . ?
N1 C9 C10 106.1(5) . 3_767 ?
N1 C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
C10 C9 H9A 110.5 3_767 . ?
C10 C9 H9B 110.5 3_767 . ?
H9A C9 H9B 108.7 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 C13 110.8(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C18 C13 C12 118.9(6) . . ?
C14 C13 C18 120.4(7) . . ?
C14 C13 C12 120.7(6) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 H6A 119.5 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C20 O8 Cu1 121.7(4) . . ?
C20 O9 Tb1 140.2(5) . . ?
C22 O11 Tb1 131.0(5) . . ?
O12 N3 O13 120.0(6) . . ?
O14 N3 O12 121.1(7) . . ?
O14 N3 O13 118.9(7) . . ?
C26 O16 H16A 109.5 . . ?
C22 O10 Cu2 122.4(6) . . ?
O11 C22 C23 118.7(7) . . ?
O10 C22 O11 123.6(7) . . ?
O10 C22 C23 117.2(7) . . ?
O8 C20 O9 123.5(6) . . ?
O8 C20 C21 119.7(6) . . ?
O9 C20 C21 116.6(7) . . ?
C25 O17 H17 109.5 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N2 C11 C10 108.5(5) . . ?
N2 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C28 C29 H29 125.5 . . ?
O15 C29 C28 108.9(9) . . ?
O15 C29 H29 125.5 . . ?
O17 C25 H25A 109.6 . . ?
O17 C25 H25B 109.6 . . ?
O17 C25 C24 110.1(11) . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 O15 H15A 109.5 . . ?
O16 C26 H26A 110.7 . . ?
O16 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 O16 105.1(14) . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 Cu2 O3 Cu1 -36.0(4) . . . 3_767 ?
Tb1 Cu2 O3 C10 -161.5(3) . . . . ?
Tb1 Cu2 O7 Cu3 -106.2(3) . . . . ?
Tb1 Cu2 O4 C18 137.2(5) . . . . ?
Tb1 Cu2 N2 C12 -45.8(5) . . . . ?
Tb1 Cu2 N2 C11 -169.6(3) . . . . ?
Tb1 Cu2 O10 C22 -30.8(8) . . . . ?
Tb1 Cu3 O6 Tb1 180.0 3_767 . . . ?
Tb1 Cu3 O6 Cu1 107.5(3) . . . . ?
Tb1 Cu3 O6 Cu1 -72.5(3) 3_767 . . . ?
Tb1 Cu3 O7 Tb1 180.0 3_767 . . . ?
Tb1 Cu3 O7 Cu2 -75.0(3) 3_767 . . . ?
Tb1 Cu3 O7 Cu2 105.0(3) . . . . ?
Tb1 Cu1 O6 Cu3 -108.6(2) . . . . ?
Tb1 Cu1 N1 C8 49.6(6) . . . . ?
Tb1 Cu1 N1 C9 174.2(3) . . . . ?
Tb1 Cu1 O2 C2 -149.2(6) . . . . ?
Tb1 Cu1 O8 C20 -10.2(5) . . . . ?
Tb1 O4 C18 C17 -13.5(8) . . . . ?
Tb1 O4 C18 C13 166.8(5) . . . . ?
Tb1 O5 C17 C18 12.9(7) . . . . ?
Tb1 O5 C17 C16 -167.1(5) . . . . ?
Tb1 O2 C2 C3 11.4(8) . . . . ?
Tb1 O2 C2 C7 -170.6(5) . . . . ?
Tb1 O1 C3 C2 -8.3(7) . . . . ?
Tb1 O1 C3 C4 173.6(5) . . . . ?
Tb1 O9 C20 O8 -24.5(11) . . . . ?
Tb1 O9 C20 C21 152.1(6) . . . . ?
Tb1 O11 C22 O10 31.4(12) . . . . ?
Tb1 O11 C22 C23 -157.1(6) . . . . ?
Cu2 Tb1 Cu3 Tb1 -146(100) . . . 3_767 ?
Cu2 Tb1 Cu3 O6 -25.3(2) . . . 3_767 ?
Cu2 Tb1 Cu3 O6 154.7(2) . . . . ?
Cu2 Tb1 Cu3 O7 144.95(19) . . . 3_767 ?
Cu2 Tb1 Cu3 O7 -35.05(19) . . . . ?
Cu2 Tb1 Cu1 O6 51.95(18) . . . . ?
Cu2 Tb1 Cu1 O3 64.2(2) . . . 3_767 ?
Cu2 Tb1 Cu1 N1 -122.1(2) . . . . ?
Cu2 Tb1 Cu1 O2 -94.8(2) . . . . ?
Cu2 Tb1 Cu1 O8 156.67(14) . . . . ?
Cu2 Tb1 O6 Cu3 -22.15(17) . . . . ?
Cu2 Tb1 O6 Cu1 -135.22(15) . . . . ?
Cu2 Tb1 O7 Cu3 121.9(3) . . . . ?
Cu2 Tb1 O4 C18 -136.9(5) . . . . ?
Cu2 Tb1 O5 C19 -168.7(5) . . . . ?
Cu2 Tb1 O5 C17 2.7(4) . . . . ?
Cu2 Tb1 O2 Cu1 102.34(17) . . . . ?
Cu2 Tb1 O2 C2 -108.7(5) . . . . ?
Cu2 Tb1 O1 C3 118.9(4) . . . . ?
Cu2 Tb1 O1 C1 -65.8(6) . . . . ?
Cu2 Tb1 O9 C20 -98.6(7) . . . . ?
Cu2 Tb1 O11 C22 -40.6(6) . . . . ?
Cu2 O3 C10 C9 88.1(5) . . . 3_767 ?
Cu2 O3 C10 C11 -33.6(6) . . . . ?
Cu2 O4 C18 C17 -141.5(5) . . . . ?
Cu2 O4 C18 C13 38.8(8) . . . . ?
Cu2 N2 C12 C13 64.1(6) . . . . ?
Cu2 N2 C11 C10 -42.0(6) . . . . ?
Cu2 O10 C22 O11 14.5(13) . . . . ?
Cu2 O10 C22 C23 -157.0(6) . . . . ?
Cu3 Tb1 Cu2 O3 5.8(2) . . . . ?
Cu3 Tb1 Cu2 O7 33.86(17) . . . . ?
Cu3 Tb1 Cu2 O4 170.83(19) . . . . ?
Cu3 Tb1 Cu2 N2 -160.8(2) . . . . ?
Cu3 Tb1 Cu2 O10 -64.8(2) . . . . ?
Cu3 Tb1 Cu1 O6 38.03(18) . . . . ?
Cu3 Tb1 Cu1 O3 50.3(2) . . . 3_767 ?
Cu3 Tb1 Cu1 N1 -136.1(2) . . . . ?
Cu3 Tb1 Cu1 O2 -108.7(2) . . . . ?
Cu3 Tb1 Cu1 O8 142.75(14) . . . . ?
Cu3 Tb1 O6 Cu1 -113.1(3) . . . . ?
Cu3 Tb1 O7 Cu2 -121.9(3) . . . . ?
Cu3 Tb1 O4 Cu2 -8.13(17) . . . . ?
Cu3 Tb1 O4 C18 -145.1(4) . . . . ?
Cu3 Tb1 O5 C19 -132.6(5) . . . . ?
Cu3 Tb1 O5 C17 38.8(5) . . . . ?
Cu3 Tb1 O2 Cu1 55.84(16) . . . . ?
Cu3 Tb1 O2 C2 -155.2(5) . . . . ?
Cu3 Tb1 O1 C3 51.9(5) . . . . ?
Cu3 Tb1 O1 C1 -132.9(6) . . . . ?
Cu3 Tb1 O9 C20 -22.4(7) . . . . ?
Cu3 Tb1 O11 C22 23.1(6) . . . . ?
Cu1 Tb1 Cu2 O3 -7.4(2) . . . . ?
Cu1 Tb1 Cu2 O7 20.72(17) . . . . ?
Cu1 Tb1 Cu2 O4 157.69(19) . . . . ?
Cu1 Tb1 Cu2 N2 -174.0(2) . . . . ?
Cu1 Tb1 Cu2 O10 -78.0(2) . . . . ?
Cu1 Tb1 Cu3 Tb1 20(100) . . . 3_767 ?
Cu1 Tb1 Cu3 O6 140.6(2) . . . 3_767 ?
Cu1 Tb1 Cu3 O6 -39.4(2) . . . . ?
Cu1 Tb1 Cu3 O7 -49.17(19) . . . 3_767 ?
Cu1 Tb1 Cu3 O7 130.83(19) . . . . ?
Cu1 Tb1 O6 Cu3 113.1(3) . . . . ?
Cu1 Tb1 O7 Cu2 -161.40(15) . . . . ?
Cu1 Tb1 O7 Cu3 -39.50(14) . . . . ?
Cu1 Tb1 O4 Cu2 -40.0(3) . . . . ?
Cu1 Tb1 O4 C18 -177.0(4) . . . . ?
Cu1 Tb1 O5 C19 4.9(6) . . . . ?
Cu1 Tb1 O5 C17 176.4(3) . . . . ?
Cu1 Tb1 O2 C2 148.9(6) . . . . ?
Cu1 Tb1 O1 C3 -1.5(5) . . . . ?
Cu1 Tb1 O1 C1 173.7(6) . . . . ?
Cu1 Tb1 O9 C20 11.8(6) . . . . ?
Cu1 Tb1 O11 C22 71.3(6) . . . . ?
Cu1 O3 C10 C9 -44.9(6) 3_767 . . 3_767 ?
Cu1 O3 C10 C11 -166.6(4) 3_767 . . . ?
Cu1 N1 C8 C7 -62.9(7) . . . . ?
Cu1 N1 C9 C10 35.7(6) . . . 3_767 ?
Cu1 O2 C2 C3 153.6(5) . . . . ?
Cu1 O2 C2 C7 -28.4(9) . . . . ?
Cu1 O8 C20 O9 20.7(9) . . . . ?
Cu1 O8 C20 C21 -155.8(5) . . . . ?
C19 O5 C17 C18 -174.9(6) . . . . ?
C19 O5 C17 C16 5.1(9) . . . . ?
O6 Tb1 Cu2 O3 19.6(2) . . . . ?
O6 Tb1 Cu2 O7 47.7(2) . . . . ?
O6 Tb1 Cu2 O4 -175.4(2) . . . . ?
O6 Tb1 Cu2 N2 -147.0(2) . . . . ?
O6 Tb1 Cu2 O10 -51.0(2) . . . . ?
O6 Tb1 Cu3 Tb1 59(100) . . . 3_767 ?
O6 Tb1 Cu3 O6 180.0 . . . 3_767 ?
O6 Tb1 Cu3 O7 170.3(3) . . . . ?
O6 Tb1 Cu3 O7 -9.7(3) . . . 3_767 ?
O6 Tb1 Cu1 O3 12.2(3) . . . 3_767 ?
O6 Tb1 Cu1 N1 -174.1(3) . . . . ?
O6 Tb1 Cu1 O2 -146.8(3) . . . . ?
O6 Tb1 Cu1 O8 104.7(2) . . . . ?
O6 Tb1 O7 Cu2 -127.7(2) . . . . ?
O6 Tb1 O7 Cu3 -5.81(16) . . . . ?
O6 Tb1 O4 Cu2 6.0(3) . . . . ?
O6 Tb1 O4 C18 -131.0(4) . . . . ?
O6 Tb1 O5 C19 -60.8(6) . . . . ?
O6 Tb1 O5 C17 110.6(4) . . . . ?
O6 Tb1 O2 Cu1 20.09(17) . . . . ?
O6 Tb1 O2 C2 169.0(5) . . . . ?
O6 Tb1 O1 C3 9.8(5) . . . . ?
O6 Tb1 O1 C1 -174.9(6) . . . . ?
O6 Tb1 O9 C20 -22.5(7) . . . . ?
O6 Tb1 O11 C22 57.6(6) . . . . ?
O6 Cu3 O6 Tb1 -113(100) 3_767 . . . ?
O6 Cu3 O6 Cu1 -5(100) 3_767 . . . ?
O6 Cu3 O7 Tb1 -173.38(18) 3_767 . . . ?
O6 Cu3 O7 Tb1 6.62(18) . . . . ?
O6 Cu3 O7 Cu2 111.6(3) . . . . ?
O6 Cu3 O7 Cu2 -68.4(3) 3_767 . . . ?
O6 Cu1 N1 C8 -18(3) . . . . ?
O6 Cu1 N1 C9 107(3) . . . . ?
O6 Cu1 O2 Tb1 -22.28(19) . . . . ?
O6 Cu1 O2 C2 -171.5(5) . . . . ?
O6 Cu1 O8 C20 31.4(5) . . . . ?
O3 Cu2 O7 Tb1 162.13(17) . . . . ?
O3 Cu2 O7 Cu3 56.0(3) . . . . ?
O3 Cu2 O4 Tb1 115.4(10) . . . . ?
O3 Cu2 O4 C18 -107.4(10) . . . . ?
O3 Cu2 N2 C12 142.8(4) . . . . ?
O3 Cu2 N2 C11 19.1(4) . . . . ?
O3 Cu2 O10 C22 -173.2(8) . . . . ?
O3 Cu1 O6 Tb1 -171.67(18) 3_767 . . . ?
O3 Cu1 O6 Cu3 79.7(2) 3_767 . . . ?
O3 Cu1 N1 C8 -134.7(5) 3_767 . . . ?
O3 Cu1 N1 C9 -10.1(4) 3_767 . . . ?
O3 Cu1 O2 Tb1 -99.8(8) 3_767 . . . ?
O3 Cu1 O2 C2 111.0(8) 3_767 . . . ?
O3 Cu1 O8 C20 126.5(5) 3_767 . . . ?
O3 C10 C11 N2 50.4(7) . . . . ?
O7 Tb1 Cu2 O3 -28.1(3) . . . . ?
O7 Tb1 Cu2 O4 137.0(3) . . . . ?
O7 Tb1 Cu2 N2 165.3(3) . . . . ?
O7 Tb1 Cu2 O10 -98.7(3) . . . . ?
O7 Tb1 Cu3 Tb1 -111(100) . . . 3_767 ?
O7 Tb1 Cu3 O6 9.7(3) . . . 3_767 ?
O7 Tb1 Cu3 O6 -170.3(3) . . . . ?
O7 Tb1 Cu3 O7 180.000(1) . . . 3_767 ?
O7 Tb1 Cu1 O6 64.2(2) . . . . ?
O7 Tb1 Cu1 O3 76.5(2) . . . 3_767 ?
O7 Tb1 Cu1 N1 -109.9(3) . . . . ?
O7 Tb1 Cu1 O2 -82.5(2) . . . . ?
O7 Tb1 Cu1 O8 168.95(18) . . . . ?
O7 Tb1 O6 Cu3 6.02(17) . . . . ?
O7 Tb1 O6 Cu1 -107.1(2) . . . . ?
O7 Tb1 O4 Cu2 -26.24(16) . . . . ?
O7 Tb1 O4 C18 -163.2(5) . . . . ?
O7 Tb1 O5 C19 177.9(5) . . . . ?
O7 Tb1 O5 C17 -10.7(5) . . . . ?
O7 Tb1 O2 Cu1 91.6(2) . . . . ?
O7 Tb1 O2 C2 -119.5(5) . . . . ?
O7 Tb1 O1 C3 81.6(5) . . . . ?
O7 Tb1 O1 C1 -103.1(6) . . . . ?
O7 Tb1 O9 C20 -11.0(9) . . . . ?
O7 Tb1 O11 C22 -10.6(6) . . . . ?
O7 Cu2 O3 Cu1 -55.8(3) . . . 3_767 ?
O7 Cu2 O3 C10 178.7(4) . . . . ?
O7 Cu2 O4 Tb1 29.48(17) . . . . ?
O7 Cu2 O4 C18 166.6(5) . . . . ?
O7 Cu2 N2 C12 34.6(14) . . . . ?
O7 Cu2 N2 C11 -89.1(13) . . . . ?
O7 Cu2 O10 C22 -75.8(8) . . . . ?
O7 Cu3 O6 Tb1 173.15(19) 3_767 . . . ?
O7 Cu3 O6 Tb1 -6.85(19) . . . . ?
O7 Cu3 O6 Cu1 -79.3(2) 3_767 . . . ?
O7 Cu3 O6 Cu1 100.7(2) . . . . ?
O7 Cu3 O7 Tb1 89(100) 3_767 . . . ?
O7 Cu3 O7 Cu2 -166(100) 3_767 . . . ?
O4 Tb1 Cu2 O3 -165.0(3) . . . . ?
O4 Tb1 Cu2 O7 -137.0(3) . . . . ?
O4 Tb1 Cu2 N2 28.3(3) . . . . ?
O4 Tb1 Cu2 O10 124.3(3) . . . . ?
O4 Tb1 Cu3 Tb1 -141(100) . . . 3_767 ?
O4 Tb1 Cu3 O6 -19.9(2) . . . 3_767 ?
O4 Tb1 Cu3 O6 160.1(2) . . . . ?
O4 Tb1 Cu3 O7 -29.6(2) . . . . ?
O4 Tb1 Cu3 O7 150.4(2) . . . 3_767 ?
O4 Tb1 Cu1 O6 77.0(3) . . . . ?
O4 Tb1 Cu1 O3 89.3(3) . . . 3_767 ?
O4 Tb1 Cu1 N1 -97.1(3) . . . . ?
O4 Tb1 Cu1 O2 -69.7(3) . . . . ?
O4 Tb1 Cu1 O8 -178.3(3) . . . . ?
O4 Tb1 O6 Cu3 -25.7(3) . . . . ?
O4 Tb1 O6 Cu1 -138.73(18) . . . . ?
O4 Tb1 O7 Cu2 25.89(16) . . . . ?
O4 Tb1 O7 Cu3 147.8(2) . . . . ?
O4 Tb1 O5 C19 174.6(6) . . . . ?
O4 Tb1 O5 C17 -14.0(4) . . . . ?
O4 Tb1 O2 Cu1 142.06(19) . . . . ?
O4 Tb1 O2 C2 -69.0(5) . . . . ?
O4 Tb1 O1 C3 146.4(5) . . . . ?
O4 Tb1 O1 C1 -38.3(6) . . . . ?
O4 Tb1 O9 C20 -169.3(6) . . . . ?
O4 Tb1 O11 C22 -76.8(6) . . . . ?
O4 Cu2 O3 Cu1 -140.4(9) . . . 3_767 ?
O4 Cu2 O3 C10 94.1(11) . . . . ?
O4 Cu2 O7 Tb1 -28.58(17) . . . . ?
O4 Cu2 O7 Cu3 -134.7(3) . . . . ?
O4 Cu2 N2 C12 -26.6(4) . . . . ?
O4 Cu2 N2 C11 -150.3(4) . . . . ?
O4 Cu2 O10 C22 5.2(9) . . . . ?
O4 C18 C17 O5 -0.6(9) . . . . ?
O4 C18 C17 C16 179.4(6) . . . . ?
O4 C18 C13 C12 0.4(10) . . . . ?
O4 C18 C13 C14 -179.7(6) . . . . ?
O5 Tb1 Cu2 O3 168.6(2) . . . . ?
O5 Tb1 Cu2 O7 -163.3(2) . . . . ?
O5 Tb1 Cu2 O4 -26.3(2) . . . . ?
O5 Tb1 Cu2 N2 2.0(2) . . . . ?
O5 Tb1 Cu2 O10 98.0(2) . . . . ?
O5 Tb1 Cu3 Tb1 173(100) . . . 3_767 ?
O5 Tb1 Cu3 O6 -66.9(3) . . . 3_767 ?
O5 Tb1 Cu3 O6 113.1(3) . . . . ?
O5 Tb1 Cu3 O7 -76.6(3) . . . . ?
O5 Tb1 Cu3 O7 103.4(3) . . . 3_767 ?
O5 Tb1 Cu1 O6 -121.0(3) . . . . ?
O5 Tb1 Cu1 O3 -108.8(3) . . . 3_767 ?
O5 Tb1 Cu1 N1 64.9(3) . . . . ?
O5 Tb1 Cu1 O2 92.2(3) . . . . ?
O5 Tb1 Cu1 O8 -16.3(2) . . . . ?
O5 Tb1 O6 Cu3 -131.4(2) . . . . ?
O5 Tb1 O6 Cu1 115.6(3) . . . . ?
O5 Tb1 O7 Cu2 22.6(3) . . . . ?
O5 Tb1 O7 Cu3 144.54(17) . . . . ?
O5 Tb1 O4 Cu2 151.1(2) . . . . ?
O5 Tb1 O4 C18 14.2(4) . . . . ?
O5 Tb1 O2 Cu1 -128.44(19) . . . . ?
O5 Tb1 O2 C2 20.5(6) . . . . ?
O5 Tb1 O1 C3 -147.2(5) . . . . ?
O5 Tb1 O1 C1 28.0(6) . . . . ?
O5 Tb1 O9 C20 -177.9(7) . . . . ?
O5 Tb1 O11 C22 -143.9(6) . . . . ?
O5 C17 C16 C15 -178.3(6) . . . . ?
N1 Cu1 O6 Tb1 72(3) . . . . ?
N1 Cu1 O6 Cu3 -37(3) . . . . ?
N1 Cu1 O2 Tb1 161.1(2) . . . . ?
N1 Cu1 O2 C2 11.8(5) . . . . ?
N1 Cu1 O8 C20 -146.1(5) . . . . ?
N1 C8 C7 C2 51.8(9) . . . . ?
N1 C8 C7 C6 -131.9(7) . . . . ?
O2 Tb1 Cu2 O3 -45.9(2) . . . . ?
O2 Tb1 Cu2 O7 -17.9(2) . . . . ?
O2 Tb1 Cu2 O4 119.1(2) . . . . ?
O2 Tb1 Cu2 N2 147.4(2) . . . . ?
O2 Tb1 Cu2 O10 -116.5(3) . . . . ?
O2 Tb1 Cu3 Tb1 -15(100) . . . 3_767 ?
O2 Tb1 Cu3 O6 -73.9(2) . . . . ?
O2 Tb1 Cu3 O6 106.1(2) . . . 3_767 ?
O2 Tb1 Cu3 O7 96.3(2) . . . . ?
O2 Tb1 Cu3 O7 -83.7(2) . . . 3_767 ?
O2 Tb1 Cu1 O6 146.8(3) . . . . ?
O2 Tb1 Cu1 O3 159.0(3) . . . 3_767 ?
O2 Tb1 Cu1 N1 -27.3(3) . . . . ?
O2 Tb1 Cu1 O8 -108.5(3) . . . . ?
O2 Tb1 O6 Cu3 93.2(2) . . . . ?
O2 Tb1 O6 Cu1 -19.92(17) . . . . ?
O2 Tb1 O7 Cu2 163.47(19) . . . . ?
O2 Tb1 O7 Cu3 -74.63(19) . . . . ?
O2 Tb1 O4 Cu2 -81.7(2) . . . . ?
O2 Tb1 O4 C18 141.4(4) . . . . ?
O2 Tb1 O5 C19 56.7(6) . . . . ?
O2 Tb1 O5 C17 -131.9(4) . . . . ?
O2 Tb1 O1 C3 9.8(4) . . . . ?
O2 Tb1 O1 C1 -174.9(7) . . . . ?
O2 Tb1 O9 C20 44.7(7) . . . . ?
O2 Tb1 O11 C22 62.1(7) . . . . ?
O2 Cu1 O6 Tb1 22.36(19) . . . . ?
O2 Cu1 O6 Cu3 -86.3(2) . . . . ?
O2 Cu1 N1 C8 31.1(5) . . . . ?
O2 Cu1 N1 C9 155.7(4) . . . . ?
O2 Cu1 O8 C20 -51.2(5) . . . . ?
O1 Tb1 Cu2 O3 -113.8(2) . . . . ?
O1 Tb1 Cu2 O7 -85.8(2) . . . . ?
O1 Tb1 Cu2 O4 51.2(2) . . . . ?
O1 Tb1 Cu2 N2 79.5(2) . . . . ?
O1 Tb1 Cu2 O10 175.6(2) . . . . ?
O1 Tb1 Cu3 Tb1 -53(100) . . . 3_767 ?
O1 Tb1 Cu3 O6 67.2(2) . . . 3_767 ?
O1 Tb1 Cu3 O6 -112.8(2) . . . . ?
O1 Tb1 Cu3 O7 57.4(2) . . . . ?
O1 Tb1 Cu3 O7 -122.6(2) . . . 3_767 ?
O1 Tb1 Cu1 O6 164.7(2) . . . . ?
O1 Tb1 Cu1 O3 177.0(2) . . . 3_767 ?
O1 Tb1 Cu1 N1 -9.4(3) . . . . ?
O1 Tb1 Cu1 O2 18.0(2) . . . . ?
O1 Tb1 Cu1 O8 -90.55(18) . . . . ?
O1 Tb1 O6 Cu3 93.1(2) . . . . ?
O1 Tb1 O6 Cu1 -19.9(3) . . . . ?
O1 Tb1 O7 Cu2 103.69(17) . . . . ?
O1 Tb1 O7 Cu3 -134.42(18) . . . . ?
O1 Tb1 O4 Cu2 -131.4(2) . . . . ?
O1 Tb1 O4 C18 91.6(5) . . . . ?
O1 Tb1 O5 C19 85.5(6) . . . . ?
O1 Tb1 O5 C17 -103.1(4) . . . . ?
O1 Tb1 O2 Cu1 -159.9(3) . . . . ?
O1 Tb1 O2 C2 -11.0(5) . . . . ?
O1 Tb1 O9 C20 107.4(7) . . . . ?
O1 Tb1 O11 C22 -127.1(6) . . . . ?
O1 C3 C2 O2 -1.1(9) . . . . ?
O1 C3 C2 C7 -179.3(6) . . . . ?
O1 C3 C4 C5 178.9(6) . . . . ?
N2 Cu2 O3 Cu1 134.3(3) . . . 3_767 ?
N2 Cu2 O3 C10 8.8(4) . . . . ?
N2 Cu2 O7 Tb1 -90.7(12) . . . . ?
N2 Cu2 O7 Cu3 163.2(11) . . . . ?
N2 Cu2 O4 Tb1 -159.9(2) . . . . ?
N2 Cu2 O4 C18 -22.7(5) . . . . ?
N2 Cu2 O10 C22 101.5(8) . . . . ?
N2 C12 C13 C18 -55.4(8) . . . . ?
N2 C12 C13 C14 124.6(7) . . . . ?
C18 C17 C16 C15 1.6(11) . . . . ?
C18 C13 C14 C15 -1.2(11) . . . . ?
C8 N1 C9 C10 159.7(6) . . . 3_767 ?
C8 C7 C2 O2 -2.1(10) . . . . ?
C8 C7 C2 C3 175.9(6) . . . . ?
C8 C7 C6 C5 -174.4(7) . . . . ?
C17 C18 C13 C12 -179.4(6) . . . . ?
C17 C18 C13 C14 0.6(10) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C2 C7 C6 C5 1.9(10) . . . . ?
C9 N1 C8 C7 176.1(6) . . . . ?
C9 C10 C11 N2 -68.9(7) 3_767 . . . ?
C12 N2 C11 C10 -167.5(5) . . . . ?
C12 C13 C14 C15 178.8(7) . . . . ?
C13 C18 C17 O5 179.1(6) . . . . ?
C13 C18 C17 C16 -0.8(10) . . . . ?
C4 C3 C2 O2 177.2(6) . . . . ?
C4 C3 C2 C7 -1.0(10) . . . . ?
C4 C5 C6 C7 -2.1(11) . . . . ?
C14 C15 C16 C17 -2.1(11) . . . . ?
C6 C7 C2 O2 -178.5(6) . . . . ?
C6 C7 C2 C3 -0.4(10) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
C16 C15 C14 C13 1.9(12) . . . . ?
O8 Cu1 O6 Tb1 -73.73(18) . . . . ?
O8 Cu1 O6 Cu3 177.6(2) . . . . ?
O8 Cu1 N1 C8 127.7(5) . . . . ?
O8 Cu1 N1 C9 -107.7(4) . . . . ?
O8 Cu1 O2 Tb1 70.9(2) . . . . ?
O8 Cu1 O2 C2 -78.3(5) . . . . ?
O9 Tb1 Cu2 O3 93.4(4) . . . . ?
O9 Tb1 Cu2 O7 121.5(4) . . . . ?
O9 Tb1 Cu2 O4 -101.5(4) . . . . ?
O9 Tb1 Cu2 N2 -73.2(4) . . . . ?
O9 Tb1 Cu2 O10 22.8(4) . . . . ?
O9 Tb1 Cu3 Tb1 59(100) . . . 3_767 ?
O9 Tb1 Cu3 O6 179.8(2) . . . 3_767 ?
O9 Tb1 Cu3 O6 -0.2(2) . . . . ?
O9 Tb1 Cu3 O7 170.0(2) . . . . ?
O9 Tb1 Cu3 O7 -10.0(2) . . . 3_767 ?
O9 Tb1 Cu1 O6 -104.3(2) . . . . ?
O9 Tb1 Cu1 O3 -92.0(2) . . . 3_767 ?
O9 Tb1 Cu1 N1 81.6(3) . . . . ?
O9 Tb1 Cu1 O2 109.0(3) . . . . ?
O9 Tb1 Cu1 O8 0.44(19) . . . . ?
O9 Tb1 O6 Cu3 179.8(2) . . . . ?
O9 Tb1 O6 Cu1 66.71(19) . . . . ?
O9 Tb1 O7 Cu2 -139.9(3) . . . . ?
O9 Tb1 O7 Cu3 -18.0(4) . . . . ?
O9 Tb1 O4 Cu2 142.0(2) . . . . ?
O9 Tb1 O4 C18 5.0(6) . . . . ?
O9 Tb1 O5 C19 -11.1(5) . . . . ?
O9 Tb1 O5 C17 160.3(4) . . . . ?
O9 Tb1 O2 Cu1 -63.1(2) . . . . ?
O9 Tb1 O2 C2 85.9(5) . . . . ?
O9 Tb1 O1 C3 -71.2(5) . . . . ?
O9 Tb1 O1 C1 104.0(6) . . . . ?
O9 Tb1 O11 C22 138.8(6) . . . . ?
O11 Tb1 Cu2 O3 94.9(2) . . . . ?
O11 Tb1 Cu2 O7 123.0(2) . . . . ?
O11 Tb1 Cu2 O4 -100.0(2) . . . . ?
O11 Tb1 Cu2 N2 -71.7(2) . . . . ?
O11 Tb1 Cu2 O10 24.3(3) . . . . ?
O11 Tb1 Cu3 Tb1 143(100) . . . 3_767 ?
O11 Tb1 Cu3 O6 -96.8(2) . . . 3_767 ?
O11 Tb1 Cu3 O6 83.2(2) . . . . ?
O11 Tb1 Cu3 O7 73.4(2) . . . 3_767 ?
O11 Tb1 Cu3 O7 -106.6(2) . . . . ?
O11 Tb1 Cu1 O6 -23.7(2) . . . . ?
O11 Tb1 Cu1 O3 -11.4(2) . . . 3_767 ?
O11 Tb1 Cu1 N1 162.2(3) . . . . ?
O11 Tb1 Cu1 O2 -170.4(3) . . . . ?
O11 Tb1 Cu1 O8 81.0(2) . . . . ?
O11 Tb1 O6 Cu3 -89.7(2) . . . . ?
O11 Tb1 O6 Cu1 157.2(2) . . . . ?
O11 Tb1 O7 Cu2 -51.44(18) . . . . ?
O11 Tb1 O7 Cu3 70.45(19) . . . . ?
O11 Tb1 O4 Cu2 69.5(2) . . . . ?
O11 Tb1 O4 C18 -67.4(5) . . . . ?
O11 Tb1 O5 C19 -102.4(6) . . . . ?
O11 Tb1 O5 C17 69.0(4) . . . . ?
O11 Tb1 O2 Cu1 15.4(4) . . . . ?
O11 Tb1 O2 C2 164.3(4) . . . . ?
O11 Tb1 O1 C3 -164.2(4) . . . . ?
O11 Tb1 O1 C1 11.1(8) . . . . ?
O11 Tb1 O9 C20 -100.1(7) . . . . ?
O10 Cu2 O3 Cu1 30.9(3) . . . 3_767 ?
O10 Cu2 O3 C10 -94.6(4) . . . . ?
O10 Cu2 O7 Tb1 74.8(2) . . . . ?
O10 Cu2 O7 Cu3 -31.4(3) . . . . ?
O10 Cu2 O4 Tb1 -55.6(3) . . . . ?
O10 Cu2 O4 C18 81.5(5) . . . . ?
O10 Cu2 N2 C12 -130.5(4) . . . . ?
O10 Cu2 N2 C11 105.8(4) . . . . ?
C11 N2 C12 C13 -175.4(6) . . . . ?
C1 O1 C3 C2 176.0(6) . . . . ?
C1 O1 C3 C4 -2.2(10) . . . . ?

_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_0425-nk-jl-1_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1481416'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H62 Cu5 N4 O22 Tm2, 2(N O3), 2(C2 H6 O)'
_chemical_formula_sum            'C50 H74 Cu5 N6 O30 Tm2'
_chemical_formula_weight         1894.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.8616(3)
_cell_length_b                   16.2208(4)
_cell_length_c                   18.8147(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.605(3)
_cell_angle_gamma                90.00
_cell_volume                     3798.39(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7230
_cell_measurement_theta_min      2.9918
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6696
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4360
_reflns_number_total             6696
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     449
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 C24-C25
 1.3 with sigma of 0.02
 C24-C25
 1.4 with sigma of 0.02
 C25-C24
 1.4 with sigma of 0.02
 C25-C24
 1.5 with sigma of 0.02
 H16-H19B
 1.9 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 N1(H1), C10(H10), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C9(H9A,H9B), C8(H8A,H8B), C24(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C14(H14), C16(H16), C4(H4), C6(H6A)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C)
5.e Idealised tetrahedral OH refined as rotating group:
 O15(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tm1 Tm 0.24065(2) 1.00236(2) 0.618543(16) 0.04112(14) Uani 1 d . . 1 . U .
Cu3 Cu 0.0000 1.0000 0.5000 0.0389(3) Uani 1 d . . 2 S TU P
Cu2 Cu -0.13992(7) 0.83963(6) 0.48811(5) 0.0452(3) Uani 1 d . . 1 . U .
Cu1 Cu 0.07120(7) 0.85570(6) 0.63530(5) 0.0460(3) Uani 1 d . . 1 . U .
O6 O 0.0568(4) 0.9742(3) 0.6043(2) 0.0421(9) Uani 1 d . . 1 . U .
O7 O -0.1414(4) 0.9587(4) 0.4968(3) 0.0391(10) Uani 1 d . . 1 . U .
O3 O -0.0768(4) 0.8205(3) 0.5913(2) 0.0469(9) Uani 1 d . . 1 . U .
O2 O 0.2149(4) 0.8951(3) 0.6924(2) 0.0481(10) Uani 1 d . . 1 . U .
O9 O 0.2617(4) 0.8949(3) 0.5484(3) 0.0562(12) Uani 1 d . . 1 . U .
N1 N 0.0924(5) 0.7450(4) 0.6823(3) 0.0511(12) Uani 1 d . . 1 . U .
H1 H 0.1229 0.7122 0.6540 0.061 Uiso 1 calc . . 1 R . .
O4 O -0.1672(4) 0.8682(3) 0.3843(2) 0.0475(11) Uani 1 d . . 1 . U .
O1 O 0.4107(4) 0.9381(4) 0.6918(3) 0.0571(13) Uani 1 d . . 1 . U .
O5 O -0.2860(4) 0.9207(4) 0.2607(3) 0.0608(14) Uani 1 d . . 1 . U .
C2 C 0.2949(6) 0.8405(5) 0.7237(4) 0.0524(13) Uani 1 d . . 1 . U .
O10 O -0.3173(4) 0.8259(4) 0.4913(3) 0.0647(14) Uani 1 d . . 1 . U .
C10 C -0.0871(6) 0.7332(5) 0.6052(4) 0.0493(13) Uani 1 d . . 1 . U .
H10 H -0.1617 0.7223 0.6062 0.059 Uiso 1 calc . . 1 R . .
C21 C 0.2303(7) 0.7923(6) 0.4569(5) 0.085(3) Uani 1 d . . 1 . U .
H21A H 0.2533 0.8268 0.4224 0.127 Uiso 1 calc . . 1 GR . .
H21B H 0.1715 0.7584 0.4314 0.127 Uiso 1 calc . . 1 GR . .
H21C H 0.2888 0.7578 0.4819 0.127 Uiso 1 calc . . 1 GR . .
C18 C -0.1978(6) 0.8106(5) 0.3301(4) 0.0485(13) Uani 1 d . . 1 . U .
C15 C -0.2611(6) 0.7045(6) 0.2114(4) 0.0590(16) Uani 1 d . . 1 . U .
H15 H -0.2820 0.6683 0.1721 0.071 Uiso 1 calc . . 1 R . .
N2 N -0.1311(5) 0.7196(4) 0.4725(3) 0.0524(11) Uani 1 d . . 1 . U .
H2 H -0.1983 0.6983 0.4655 0.063 Uiso 1 calc . . 1 R . .
C17 C -0.2614(6) 0.8379(6) 0.2627(4) 0.0527(14) Uani 1 d . . 1 . U .
C3 C 0.3998(6) 0.8627(6) 0.7238(4) 0.0582(14) Uani 1 d . . 1 . U .
C5 C 0.4645(7) 0.7392(6) 0.7854(5) 0.0737(18) Uani 1 d . . 1 . U .
H5 H 0.5211 0.7043 0.8067 0.088 Uiso 1 calc . . 1 R . .
C12 C -0.0921(6) 0.7004(5) 0.4068(4) 0.0566(15) Uani 1 d . . 1 . U .
H12A H -0.0839 0.6412 0.4037 0.068 Uiso 1 calc . . 1 R . .
H12B H -0.0219 0.7252 0.4124 0.068 Uiso 1 calc . . 1 R . .
C13 C -0.1654(6) 0.7305(5) 0.3371(4) 0.0517(14) Uani 1 d . . 1 . U .
O11 O 0.3692(4) 1.0673(4) 0.5813(3) 0.0576(14) Uani 1 d . . 1 . U .
C20 C 0.1948(8) 0.8449(6) 0.5117(5) 0.0655(15) Uani 1 d . . 1 . U .
C22 C -0.3832(7) 0.8775(6) 0.4637(5) 0.0601(18) Uani 1 d . . 1 . U .
O13 O -0.2293(8) 0.9930(6) 0.6119(5) 0.134(3) Uani 1 d . . 1 . U .
C7 C 0.2750(6) 0.7689(6) 0.7564(4) 0.0566(14) Uani 1 d . . 1 . U .
C11 C -0.0636(6) 0.6853(5) 0.5423(4) 0.0554(14) Uani 1 d . . 1 . U .
H11A H 0.0119 0.6902 0.5431 0.066 Uiso 1 calc . . 1 R . .
H11B H -0.0801 0.6275 0.5465 0.066 Uiso 1 calc . . 1 R . .
C14 C -0.1991(6) 0.6758(6) 0.2773(4) 0.0576(16) Uani 1 d . . 1 . U .
H14 H -0.1794 0.6205 0.2824 0.069 Uiso 1 calc . . 1 R . .
C16 C -0.2927(7) 0.7853(5) 0.2026(4) 0.0576(16) Uani 1 d . . 1 . U .
H16 H -0.3340 0.8045 0.1577 0.069 Uiso 1 calc . . 1 DR . .
C4 C 0.4853(7) 0.8117(6) 0.7544(4) 0.0678(17) Uani 1 d . . 1 . U .
H4 H 0.5551 0.8262 0.7539 0.081 Uiso 1 calc . . 1 R . .
C9 C -0.0161(6) 0.7118(5) 0.6786(4) 0.0519(14) Uani 1 d . . 1 . U .
H9A H -0.0442 0.7356 0.7172 0.062 Uiso 1 calc . . 1 R . .
H9B H -0.0127 0.6524 0.6849 0.062 Uiso 1 calc . . 1 R . .
C8 C 0.1640(6) 0.7452(5) 0.7565(4) 0.0561(15) Uani 1 d . . 1 . U .
H8A H 0.1647 0.6906 0.7778 0.067 Uiso 1 calc . . 1 R . .
H8B H 0.1366 0.7835 0.7870 0.067 Uiso 1 calc . . 1 R . .
N3 N -0.1807(11) 1.0177(7) 0.6723(7) 0.124(3) Uani 1 d . . 1 . U .
C6 C 0.3612(7) 0.7169(6) 0.7856(4) 0.0677(17) Uani 1 d . . 1 . U .
H6A H 0.3490 0.6665 0.8055 0.081 Uiso 1 calc . . 1 R . .
O14 O -0.2304(7) 1.0239(5) 0.7212(5) 0.127(3) Uani 1 d . . 1 . U .
C1 C 0.5187(7) 0.9629(7) 0.6979(5) 0.089(3) Uani 1 d . . 1 . U .
H1A H 0.5488 0.9303 0.6655 0.134 Uiso 1 calc . . 1 GR . .
H1B H 0.5601 0.9552 0.7476 0.134 Uiso 1 calc . . 1 GR . .
H1C H 0.5200 1.0201 0.6849 0.134 Uiso 1 calc . . 1 GR . .
C19 C -0.3329(9) 0.9566(6) 0.1904(4) 0.095(3) Uani 1 d . . 1 . U .
H19A H -0.3765 1.0029 0.1964 0.142 Uiso 1 calc . . 1 GR . .
H19B H -0.3767 0.9164 0.1592 0.142 Uiso 1 calc . . 1 DGR . .
H19C H -0.2769 0.9747 0.1686 0.142 Uiso 1 calc . . 1 GR . .
O12 O -0.0784(8) 1.0284(6) 0.6908(5) 0.147(3) Uani 1 d . . 1 . U .
C23 C -0.4870(6) 0.8811(7) 0.4858(5) 0.085(3) Uani 1 d . . 1 . U .
H23A H -0.5071 0.8266 0.4970 0.128 Uiso 1 calc . . 1 GR . .
H23B H -0.5419 0.9036 0.4462 0.128 Uiso 1 calc . . 1 GR . .
H23C H -0.4785 0.9156 0.5284 0.128 Uiso 1 calc . . 1 GR . .
O15 O -0.3486(9) 0.6623(6) 0.5138(6) 0.167(4) Uani 1 d . . 1 . U .
H15A H -0.3575 0.7122 0.5089 0.250 Uiso 1 calc . . 1 GR . .
C24 C -0.4241(11) 0.6235(11) 0.4641(9) 0.205(5) Uani 1 d . . 1 D U .
H24A H -0.4070 0.5653 0.4707 0.246 Uiso 1 calc . . 1 R . .
H24B H -0.4122 0.6385 0.4169 0.246 Uiso 1 calc . . 1 R . .
C25 C -0.5325(11) 0.6289(10) 0.4556(10) 0.224(6) Uani 1 d . . 1 D U .
H25A H -0.5493 0.6153 0.5012 0.336 Uiso 1 calc . . 1 GR . .
H25B H -0.5684 0.5911 0.4182 0.336 Uiso 1 calc . . 1 GR . .
H25C H -0.5560 0.6840 0.4416 0.336 Uiso 1 calc . . 1 GR . .
H6 H -0.005(6) 0.997(4) 0.623(4) 0.06(2) Uiso 1 d . . 1 . . .
H7 H -0.158(5) 0.963(5) 0.529(3) 0.04(2) Uiso 1 d . . 1 . . .
O8 O 0.1043(5) 0.8357(4) 0.5187(3) 0.0819(15) Uani 1 d . . 1 . 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
Tm1 Cu3 3.3278(3) . ?
Tm1 Cu2 3.3112(10) 3_576 ?
Tm1 Cu1 3.2946(10) . ?
Tm1 O6 2.356(5) . ?
Tm1 O7 2.311(5) 3_576 ?
Tm1 O2 2.301(5) . ?
Tm1 O9 2.244(5) . ?
Tm1 O4 2.298(5) 3_576 ?
Tm1 O1 2.500(5) . ?
Tm1 O5 2.528(5) 3_576 ?
Tm1 O11 2.217(5) . ?
Cu3 Tm1 3.3278(3) 3_576 ?
Cu3 O6 1.959(4) . ?
Cu3 O6 1.959(4) 3_576 ?
Cu3 O7 1.925(5) 3_576 ?
Cu3 O7 1.925(5) . ?
Cu2 Tm1 3.3112(10) 3_576 ?
Cu2 O7 1.939(6) . ?
Cu2 O3 1.932(4) . ?
Cu2 O4 1.951(5) . ?
Cu2 O10 2.309(5) . ?
Cu2 N2 1.976(6) . ?
Cu1 O6 2.003(5) . ?
Cu1 O3 1.959(5) . ?
Cu1 O2 1.994(5) . ?
Cu1 N1 1.989(6) . ?
Cu1 O8 2.359(6) . ?
O7 Tm1 2.311(5) 3_576 ?
O3 C10 1.452(8) . ?
O2 C2 1.373(9) . ?
O9 C20 1.254(9) . ?
N1 C9 1.481(9) . ?
N1 C8 1.467(8) . ?
O4 Tm1 2.298(5) 3_576 ?
O4 C18 1.365(8) . ?
O1 C3 1.386(9) . ?
O1 C1 1.423(9) . ?
O5 Tm1 2.528(5) 3_576 ?
O5 C17 1.378(9) . ?
O5 C19 1.432(9) . ?
C2 C3 1.396(11) . ?
C2 C7 1.369(11) . ?
O10 C22 1.210(10) . ?
C10 C11 1.508(10) . ?
C10 C9 1.492(9) . ?
C21 C20 1.496(11) . ?
C18 C17 1.397(10) . ?
C18 C13 1.361(10) . ?
C15 C14 1.374(11) . ?
C15 C16 1.370(11) . ?
N2 C12 1.480(9) . ?
N2 C11 1.487(9) . ?
C17 C16 1.392(10) . ?
C3 C4 1.380(10) . ?
C5 C4 1.369(12) . ?
C5 C6 1.377(11) . ?
C12 C13 1.491(10) . ?
C13 C14 1.413(10) . ?
O11 C22 1.277(9) 3_576 ?
C20 O8 1.214(10) . ?
C22 O11 1.277(9) 3_576 ?
C22 C23 1.496(11) . ?
O13 N3 1.218(13) . ?
C7 C8 1.479(11) . ?
C7 C6 1.390(11) . ?
N3 O14 1.250(12) . ?
N3 O12 1.285(13) . ?
O15 C24 1.325(14) . ?
C24 C25 1.365(9) . ?

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
Cu2 Tm1 Cu3 56.432(17) 3_576 . ?
Cu1 Tm1 Cu3 61.962(16) . . ?
Cu1 Tm1 Cu2 116.73(2) . 3_576 ?
O6 Tm1 Cu3 35.37(11) . . ?
O6 Tm1 Cu2 81.56(12) . 3_576 ?
O6 Tm1 Cu1 37.03(12) . . ?
O6 Tm1 O1 134.03(17) . . ?
O6 Tm1 O5 101.29(18) . 3_576 ?
O7 Tm1 Cu3 34.27(13) 3_576 . ?
O7 Tm1 Cu2 34.94(14) 3_576 3_576 ?
O7 Tm1 Cu1 93.73(14) 3_576 . ?
O7 Tm1 O6 69.23(17) 3_576 . ?
O7 Tm1 O1 146.19(18) 3_576 . ?
O7 Tm1 O5 131.02(19) 3_576 3_576 ?
O2 Tm1 Cu3 98.32(11) . . ?
O2 Tm1 Cu2 148.98(12) . 3_576 ?
O2 Tm1 Cu1 36.60(11) . . ?
O2 Tm1 O6 68.22(16) . . ?
O2 Tm1 O7 130.08(18) . 3_576 ?
O2 Tm1 O1 65.86(17) . . ?
O2 Tm1 O5 82.34(18) . 3_576 ?
O9 Tm1 Cu3 80.02(13) . . ?
O9 Tm1 Cu2 109.38(13) . 3_576 ?
O9 Tm1 Cu1 71.10(14) . . ?
O9 Tm1 O6 92.79(19) . . ?
O9 Tm1 O7 77.30(19) . 3_576 ?
O9 Tm1 O2 79.91(19) . . ?
O9 Tm1 O4 143.73(17) . 3_576 ?
O9 Tm1 O1 77.37(18) . . ?
O9 Tm1 O5 151.34(19) . 3_576 ?
O4 Tm1 Cu3 71.78(12) 3_576 . ?
O4 Tm1 Cu2 35.17(11) 3_576 3_576 ?
O4 Tm1 Cu1 112.58(12) 3_576 . ?
O4 Tm1 O6 77.27(18) 3_576 . ?
O4 Tm1 O7 66.52(18) 3_576 3_576 ?
O4 Tm1 O2 125.73(17) 3_576 . ?
O4 Tm1 O1 133.77(18) 3_576 . ?
O4 Tm1 O5 64.54(17) 3_576 3_576 ?
O1 Tm1 Cu3 154.31(13) . . ?
O1 Tm1 Cu2 144.21(13) . 3_576 ?
O1 Tm1 Cu1 98.85(13) . . ?
O1 Tm1 O5 74.88(17) . 3_576 ?
O5 Tm1 Cu3 124.95(12) 3_576 . ?
O5 Tm1 Cu2 97.39(13) 3_576 3_576 ?
O5 Tm1 Cu1 106.21(13) 3_576 . ?
O11 Tm1 Cu3 115.81(13) . . ?
O11 Tm1 Cu2 69.50(14) . 3_576 ?
O11 Tm1 Cu1 159.57(15) . . ?
O11 Tm1 O6 149.66(17) . . ?
O11 Tm1 O7 81.55(18) . 3_576 ?
O11 Tm1 O2 141.43(18) . . ?
O11 Tm1 O9 88.5(2) . . ?
O11 Tm1 O4 83.88(19) . 3_576 ?
O11 Tm1 O1 75.75(18) . . ?
O11 Tm1 O5 91.57(19) . 3_576 ?
Tm1 Cu3 Tm1 180.0 . 3_576 ?
O6 Cu3 Tm1 44.11(15) 3_576 3_576 ?
O6 Cu3 Tm1 135.89(15) 3_576 . ?
O6 Cu3 Tm1 135.89(15) . 3_576 ?
O6 Cu3 Tm1 44.11(15) . . ?
O6 Cu3 O6 180.000(1) . 3_576 ?
O7 Cu3 Tm1 42.55(15) . 3_576 ?
O7 Cu3 Tm1 42.55(15) 3_576 . ?
O7 Cu3 Tm1 137.45(15) 3_576 3_576 ?
O7 Cu3 Tm1 137.45(15) . . ?
O7 Cu3 O6 93.9(2) 3_576 3_576 ?
O7 Cu3 O6 86.1(2) 3_576 . ?
O7 Cu3 O6 86.1(2) . 3_576 ?
O7 Cu3 O6 93.9(2) . . ?
O7 Cu3 O7 180.0(3) 3_576 . ?
O7 Cu2 Tm1 43.06(15) . 3_576 ?
O7 Cu2 O4 81.1(2) . . ?
O7 Cu2 O10 93.6(2) . . ?
O7 Cu2 N2 174.9(2) . . ?
O3 Cu2 Tm1 137.27(16) . 3_576 ?
O3 Cu2 O7 94.9(2) . . ?
O3 Cu2 O4 165.5(2) . . ?
O3 Cu2 O10 97.2(2) . . ?
O3 Cu2 N2 88.0(2) . . ?
O4 Cu2 Tm1 42.75(15) . 3_576 ?
O4 Cu2 O10 96.9(2) . . ?
O4 Cu2 N2 95.0(2) . . ?
O10 Cu2 Tm1 81.51(15) . 3_576 ?
N2 Cu2 Tm1 134.51(17) . 3_576 ?
N2 Cu2 O10 90.2(2) . . ?
O6 Cu1 Tm1 45.10(14) . . ?
O6 Cu1 O8 83.5(2) . . ?
O3 Cu1 Tm1 139.96(15) . . ?
O3 Cu1 O6 98.5(2) . . ?
O3 Cu1 O2 172.1(2) . . ?
O3 Cu1 N1 86.2(2) . . ?
O3 Cu1 O8 87.2(2) . . ?
O2 Cu1 Tm1 43.47(14) . . ?
O2 Cu1 O6 81.6(2) . . ?
O2 Cu1 O8 100.6(2) . . ?
N1 Cu1 Tm1 132.40(17) . . ?
N1 Cu1 O6 170.9(2) . . ?
N1 Cu1 O2 92.6(2) . . ?
N1 Cu1 O8 104.6(3) . . ?
O8 Cu1 Tm1 74.43(15) . . ?
Cu3 O6 Tm1 100.5(2) . . ?
Cu3 O6 Cu1 118.7(3) . . ?
Cu1 O6 Tm1 97.9(2) . . ?
Cu3 O7 Tm1 103.2(2) . 3_576 ?
Cu3 O7 Cu2 108.7(3) . . ?
Cu2 O7 Tm1 102.0(2) . 3_576 ?
Cu2 O3 Cu1 119.7(2) . . ?
C10 O3 Cu2 107.6(4) . . ?
C10 O3 Cu1 109.4(4) . . ?
Cu1 O2 Tm1 99.93(18) . . ?
C2 O2 Tm1 122.7(5) . . ?
C2 O2 Cu1 121.1(5) . . ?
C20 O9 Tm1 131.1(6) . . ?
C9 N1 Cu1 106.6(4) . . ?
C8 N1 Cu1 113.9(5) . . ?
C8 N1 C9 113.8(6) . . ?
Cu2 O4 Tm1 102.1(2) . 3_576 ?
C18 O4 Tm1 124.6(4) . 3_576 ?
C18 O4 Cu2 122.1(5) . . ?
C3 O1 Tm1 116.0(4) . . ?
C3 O1 C1 114.7(6) . . ?
C1 O1 Tm1 128.8(5) . . ?
C17 O5 Tm1 117.3(4) . 3_576 ?
C17 O5 C19 117.5(6) . . ?
C19 O5 Tm1 125.2(5) . 3_576 ?
O2 C2 C3 117.0(8) . . ?
C7 C2 O2 122.4(8) . . ?
C7 C2 C3 120.5(8) . . ?
C22 O10 Cu2 120.7(6) . . ?
O3 C10 C11 108.4(6) . . ?
O3 C10 C9 109.3(6) . . ?
C9 C10 C11 114.1(7) . . ?
O4 C18 C17 117.1(7) . . ?
C13 C18 O4 123.8(7) . . ?
C13 C18 C17 119.0(7) . . ?
C16 C15 C14 121.4(8) . . ?
C12 N2 Cu2 112.1(5) . . ?
C12 N2 C11 114.4(6) . . ?
C11 N2 Cu2 106.3(5) . . ?
O5 C17 C18 114.2(7) . . ?
O5 C17 C16 123.9(7) . . ?
C16 C17 C18 121.8(8) . . ?
O1 C3 C2 115.5(7) . . ?
C4 C3 O1 123.5(8) . . ?
C4 C3 C2 121.0(9) . . ?
C4 C5 C6 121.3(9) . . ?
N2 C12 C13 113.2(7) . . ?
C18 C13 C12 120.5(7) . . ?
C18 C13 C14 119.8(8) . . ?
C14 C13 C12 119.6(8) . . ?
C22 O11 Tm1 141.6(5) 3_576 . ?
O9 C20 C21 117.5(8) . . ?
O8 C20 O9 124.3(8) . . ?
O8 C20 C21 118.2(8) . . ?
O10 C22 O11 124.7(8) . 3_576 ?
O10 C22 C23 119.0(9) . . ?
O11 C22 C23 116.2(9) 3_576 . ?
C2 C7 C8 120.7(7) . . ?
C2 C7 C6 118.1(8) . . ?
C6 C7 C8 121.1(8) . . ?
N2 C11 C10 108.2(6) . . ?
C15 C14 C13 119.8(8) . . ?
C15 C16 C17 118.1(8) . . ?
C5 C4 C3 118.1(9) . . ?
N1 C9 C10 108.0(6) . . ?
N1 C8 C7 112.0(6) . . ?
O13 N3 O14 118.4(13) . . ?
O13 N3 O12 123.1(12) . . ?
O14 N3 O12 117.9(13) . . ?
C5 C6 C7 120.9(9) . . ?
O15 C24 C25 126.7(18) . . ?
C20 O8 Cu1 119.1(6) . . ?

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
Tm1 Cu3 O6 Tm1 180.0 3_576 . . . ?
Tm1 Cu3 O6 Cu1 74.9(3) 3_576 . . . ?
Tm1 Cu3 O6 Cu1 -105.1(3) . . . . ?
Tm1 Cu3 O7 Tm1 180.0 . . . 3_576 ?
Tm1 Cu3 O7 Cu2 107.7(3) 3_576 . . . ?
Tm1 Cu3 O7 Cu2 -72.3(3) . . . . ?
Tm1 Cu2 O7 Cu3 -108.5(3) 3_576 . . . ?
Tm1 Cu2 O3 Cu1 -75.9(3) 3_576 . . . ?
Tm1 Cu2 O3 C10 158.5(4) 3_576 . . . ?
Tm1 Cu2 O4 C18 -145.0(6) 3_576 . . . ?
Tm1 Cu2 O10 C22 -6.7(7) 3_576 . . . ?
Tm1 Cu2 N2 C12 47.9(6) 3_576 . . . ?
Tm1 Cu2 N2 C11 173.5(4) 3_576 . . . ?
Tm1 Cu1 O6 Cu3 106.6(3) . . . . ?
Tm1 Cu1 O3 Cu2 32.7(4) . . . . ?
Tm1 Cu1 O3 C10 157.4(3) . . . . ?
Tm1 Cu1 O2 C2 -138.3(6) . . . . ?
Tm1 Cu1 N1 C9 174.0(3) . . . . ?
Tm1 Cu1 N1 C8 47.7(6) . . . . ?
Tm1 Cu1 O8 C20 40.0(7) . . . . ?
Tm1 O2 C2 C3 14.8(10) . . . . ?
Tm1 O2 C2 C7 -168.1(6) . . . . ?
Tm1 O9 C20 C21 166.0(6) . . . . ?
Tm1 O9 C20 O8 -15.4(15) . . . . ?
Tm1 O4 C18 C17 13.9(9) 3_576 . . . ?
Tm1 O4 C18 C13 -169.8(6) 3_576 . . . ?
Tm1 O1 C3 C2 -12.4(9) . . . . ?
Tm1 O1 C3 C4 167.7(7) . . . . ?
Tm1 O5 C17 C18 -10.2(9) 3_576 . . . ?
Tm1 O5 C17 C16 172.0(6) 3_576 . . . ?
Cu3 Tm1 Cu1 O6 -34.09(19) . . . . ?
Cu3 Tm1 Cu1 O3 -3.5(2) . . . . ?
Cu3 Tm1 Cu1 O2 -172.8(2) . . . . ?
Cu3 Tm1 Cu1 N1 158.1(2) . . . . ?
Cu3 Tm1 Cu1 O8 62.28(19) . . . . ?
Cu3 Tm1 O6 Cu1 121.3(3) . . . . ?
Cu3 Tm1 O2 Cu1 6.42(19) . . . . ?
Cu3 Tm1 O2 C2 143.8(5) . . . . ?
Cu3 Tm1 O9 C20 -28.0(7) . . . . ?
Cu3 Tm1 O1 C3 -41.6(7) . . . . ?
Cu3 Tm1 O1 C1 129.9(7) . . . . ?
Cu3 Tm1 O11 C22 22.8(10) . . . 3_576 ?
Cu2 Tm1 Cu3 Tm1 -100.05(4) 3_576 . . 3_576 ?
Cu2 Tm1 Cu3 O6 -129.1(2) 3_576 . . . ?
Cu2 Tm1 Cu3 O6 50.9(2) 3_576 . . 3_576 ?
Cu2 Tm1 Cu3 O7 -140.7(2) 3_576 . . . ?
Cu2 Tm1 Cu3 O7 39.3(2) 3_576 . . 3_576 ?
Cu2 Tm1 Cu1 O6 -19.92(19) 3_576 . . . ?
Cu2 Tm1 Cu1 O3 10.7(2) 3_576 . . . ?
Cu2 Tm1 Cu1 O2 -158.6(2) 3_576 . . . ?
Cu2 Tm1 Cu1 N1 172.2(2) 3_576 . . . ?
Cu2 Tm1 Cu1 O8 76.45(19) 3_576 . . . ?
Cu2 Tm1 O6 Cu3 40.82(17) 3_576 . . . ?
Cu2 Tm1 O6 Cu1 162.08(17) 3_576 . . . ?
Cu2 Tm1 O2 Cu1 39.2(4) 3_576 . . . ?
Cu2 Tm1 O2 C2 176.5(4) 3_576 . . . ?
Cu2 Tm1 O9 C20 -76.9(8) 3_576 . . . ?
Cu2 Tm1 O1 C3 -176.2(4) 3_576 . . . ?
Cu2 Tm1 O1 C1 -4.7(8) 3_576 . . . ?
Cu2 Tm1 O11 C22 -10.4(9) 3_576 . . 3_576 ?
Cu2 O3 C10 C11 40.8(6) . . . . ?
Cu2 O3 C10 C9 165.8(5) . . . . ?
Cu2 O4 C18 C17 150.9(6) . . . . ?
Cu2 O4 C18 C13 -32.8(10) . . . . ?
Cu2 O10 C22 O11 15.1(13) . . . 3_576 ?
Cu2 O10 C22 C23 -161.5(6) . . . . ?
Cu2 N2 C12 C13 -63.0(8) . . . . ?
Cu2 N2 C11 C10 35.6(7) . . . . ?
Cu1 Tm1 Cu3 Tm1 64.73(3) . . . 3_576 ?
Cu1 Tm1 Cu3 O6 35.7(2) . . . . ?
Cu1 Tm1 Cu3 O6 -144.3(2) . . . 3_576 ?
Cu1 Tm1 Cu3 O7 -155.9(2) . . . 3_576 ?
Cu1 Tm1 Cu3 O7 24.1(2) . . . . ?
Cu1 Tm1 O6 Cu3 -121.3(3) . . . . ?
Cu1 Tm1 O2 C2 137.3(6) . . . . ?
Cu1 Tm1 O9 C20 35.7(7) . . . . ?
Cu1 Tm1 O1 C3 -2.3(5) . . . . ?
Cu1 Tm1 O1 C1 169.3(7) . . . . ?
Cu1 Tm1 O11 C22 101.4(10) . . . 3_576 ?
Cu1 O3 C10 C11 -90.7(6) . . . . ?
Cu1 O3 C10 C9 34.3(7) . . . . ?
Cu1 O2 C2 C3 143.6(6) . . . . ?
Cu1 O2 C2 C7 -39.3(10) . . . . ?
Cu1 N1 C9 C10 40.5(7) . . . . ?
Cu1 N1 C8 C7 -64.7(8) . . . . ?
O6 Tm1 Cu3 Tm1 29.1(2) . . . 3_576 ?
O6 Tm1 Cu3 O6 180.000(1) . . . 3_576 ?
O6 Tm1 Cu3 O7 168.5(3) . . . 3_576 ?
O6 Tm1 Cu3 O7 -11.5(3) . . . . ?
O6 Tm1 Cu1 O3 30.6(3) . . . . ?
O6 Tm1 Cu1 O2 -138.7(3) . . . . ?
O6 Tm1 Cu1 N1 -167.8(3) . . . . ?
O6 Tm1 Cu1 O8 96.4(3) . . . . ?
O6 Tm1 O2 Cu1 25.34(18) . . . . ?
O6 Tm1 O2 C2 162.7(6) . . . . ?
O6 Tm1 O9 C20 5.1(8) . . . . ?
O6 Tm1 O1 C3 11.1(6) . . . . ?
O6 Tm1 O1 C1 -177.4(7) . . . . ?
O6 Tm1 O11 C22 8.0(11) . . . 3_576 ?
O6 Cu3 O6 Tm1 24(100) 3_576 . . . ?
O6 Cu3 O6 Cu1 -82(100) 3_576 . . . ?
O6 Cu3 O7 Tm1 -8.0(2) 3_576 . . 3_576 ?
O6 Cu3 O7 Tm1 172.0(2) . . . 3_576 ?
O6 Cu3 O7 Cu2 99.7(3) 3_576 . . . ?
O6 Cu3 O7 Cu2 -80.3(3) . . . . ?
O6 Cu1 O3 Cu2 54.0(3) . . . . ?
O6 Cu1 O3 C10 178.8(4) . . . . ?
O6 Cu1 O2 Tm1 -28.2(2) . . . . ?
O6 Cu1 O2 C2 -166.5(5) . . . . ?
O6 Cu1 N1 C9 104.1(14) . . . . ?
O6 Cu1 N1 C8 -22.3(17) . . . . ?
O6 Cu1 O8 C20 85.1(8) . . . . ?
O7 Tm1 Cu3 Tm1 -139.4(2) 3_576 . . 3_576 ?
O7 Tm1 Cu3 O6 11.5(3) 3_576 . . 3_576 ?
O7 Tm1 Cu3 O6 -168.5(3) 3_576 . . . ?
O7 Tm1 Cu3 O7 180.0 3_576 . . . ?
O7 Tm1 Cu1 O6 -47.4(2) 3_576 . . . ?
O7 Tm1 Cu1 O3 -16.8(3) 3_576 . . . ?
O7 Tm1 Cu1 O2 173.9(3) 3_576 . . . ?
O7 Tm1 Cu1 N1 144.7(3) 3_576 . . . ?
O7 Tm1 Cu1 O8 48.9(2) 3_576 . . . ?
O7 Tm1 O6 Cu3 6.9(2) 3_576 . . . ?
O7 Tm1 O6 Cu1 128.2(2) 3_576 . . . ?
O7 Tm1 O2 Cu1 -8.0(3) 3_576 . . . ?
O7 Tm1 O2 C2 129.3(5) 3_576 . . . ?
O7 Tm1 O9 C20 -62.8(7) 3_576 . . . ?
O7 Tm1 O1 C3 -112.8(6) 3_576 . . . ?
O7 Tm1 O1 C1 58.7(8) 3_576 . . . ?
O7 Tm1 O11 C22 23.6(9) 3_576 . . 3_576 ?
O7 Cu3 O6 Tm1 172.2(2) . . . . ?
O7 Cu3 O6 Tm1 -7.8(2) 3_576 . . . ?
O7 Cu3 O6 Cu1 -112.9(3) 3_576 . . . ?
O7 Cu3 O6 Cu1 67.1(3) . . . . ?
O7 Cu3 O7 Tm1 47(100) 3_576 . . 3_576 ?
O7 Cu3 O7 Cu2 154(100) 3_576 . . . ?
O7 Cu2 O3 Cu1 -66.9(3) . . . . ?
O7 Cu2 O3 C10 167.5(4) . . . . ?
O7 Cu2 O4 Tm1 -23.1(2) . . . 3_576 ?
O7 Cu2 O4 C18 -168.1(5) . . . . ?
O7 Cu2 O10 C22 34.7(7) . . . . ?
O7 Cu2 N2 C12 -12(3) . . . . ?
O7 Cu2 N2 C11 114(3) . . . . ?
O3 Cu2 O7 Tm1 -171.1(2) . . . 3_576 ?
O3 Cu2 O7 Cu3 80.4(3) . . . . ?
O3 Cu2 O4 Tm1 -98.0(9) . . . 3_576 ?
O3 Cu2 O4 C18 117.1(9) . . . . ?
O3 Cu2 O10 C22 130.1(7) . . . . ?
O3 Cu2 N2 C12 -136.7(5) . . . . ?
O3 Cu2 N2 C11 -11.0(5) . . . . ?
O3 Cu1 O6 Tm1 -160.66(18) . . . . ?
O3 Cu1 O6 Cu3 -54.0(3) . . . . ?
O3 Cu1 O2 Tm1 -119.7(15) . . . . ?
O3 Cu1 O2 C2 102.1(16) . . . . ?
O3 Cu1 N1 C9 -17.7(5) . . . . ?
O3 Cu1 N1 C8 -144.1(5) . . . . ?
O3 Cu1 O8 C20 -176.0(8) . . . . ?
O3 C10 C11 N2 -51.4(8) . . . . ?
O3 C10 C9 N1 -50.0(8) . . . . ?
O2 Tm1 Cu3 Tm1 60.40(13) . . . 3_576 ?
O2 Tm1 Cu3 O6 -148.7(3) . . . 3_576 ?
O2 Tm1 Cu3 O6 31.3(3) . . . . ?
O2 Tm1 Cu3 O7 19.8(3) . . . . ?
O2 Tm1 Cu3 O7 -160.2(3) . . . 3_576 ?
O2 Tm1 Cu1 O6 138.7(3) . . . . ?
O2 Tm1 Cu1 O3 169.3(3) . . . . ?
O2 Tm1 Cu1 N1 -29.1(3) . . . . ?
O2 Tm1 Cu1 O8 -124.9(3) . . . . ?
O2 Tm1 O6 Cu3 -146.3(3) . . . . ?
O2 Tm1 O6 Cu1 -25.07(17) . . . . ?
O2 Tm1 O9 C20 72.4(7) . . . . ?
O2 Tm1 O1 C3 14.0(5) . . . . ?
O2 Tm1 O1 C1 -174.5(8) . . . . ?
O2 Tm1 O11 C22 172.6(8) . . . 3_576 ?
O2 Cu1 O6 Tm1 27.32(18) . . . . ?
O2 Cu1 O6 Cu3 133.9(3) . . . . ?
O2 Cu1 O3 Cu2 144.3(14) . . . . ?
O2 Cu1 O3 C10 -91.0(16) . . . . ?
O2 Cu1 N1 C9 154.4(5) . . . . ?
O2 Cu1 N1 C8 28.1(5) . . . . ?
O2 Cu1 O8 C20 5.0(8) . . . . ?
O2 C2 C3 O1 -0.2(11) . . . . ?
O2 C2 C3 C4 179.8(7) . . . . ?
O2 C2 C7 C8 2.8(13) . . . . ?
O2 C2 C7 C6 179.0(7) . . . . ?
O9 Tm1 Cu3 Tm1 138.54(14) . . . 3_576 ?
O9 Tm1 Cu3 O6 -70.5(3) . . . 3_576 ?
O9 Tm1 Cu3 O6 109.5(3) . . . . ?
O9 Tm1 Cu3 O7 -82.1(3) . . . 3_576 ?
O9 Tm1 Cu3 O7 97.9(3) . . . . ?
O9 Tm1 Cu1 O6 -122.6(2) . . . . ?
O9 Tm1 Cu1 O3 -92.0(3) . . . . ?
O9 Tm1 Cu1 O2 98.6(3) . . . . ?
O9 Tm1 Cu1 N1 69.5(3) . . . . ?
O9 Tm1 Cu1 O8 -26.3(2) . . . . ?
O9 Tm1 O6 Cu3 -68.4(2) . . . . ?
O9 Tm1 O6 Cu1 52.9(2) . . . . ?
O9 Tm1 O2 Cu1 -71.8(2) . . . . ?
O9 Tm1 O2 C2 65.5(5) . . . . ?
O9 Tm1 O1 C3 -70.5(5) . . . . ?
O9 Tm1 O1 C1 101.0(7) . . . . ?
O9 Tm1 O11 C22 100.9(9) . . . 3_576 ?
O9 C20 O8 Cu1 -31.5(14) . . . . ?
N1 Cu1 O6 Tm1 78.4(15) . . . . ?
N1 Cu1 O6 Cu3 -175.0(13) . . . . ?
N1 Cu1 O3 Cu2 -133.8(3) . . . . ?
N1 Cu1 O3 C10 -9.1(4) . . . . ?
N1 Cu1 O2 Tm1 158.9(2) . . . . ?
N1 Cu1 O2 C2 20.6(5) . . . . ?
N1 Cu1 O8 C20 -90.6(8) . . . . ?
O4 Tm1 Cu3 Tm1 -64.57(13) 3_576 . . 3_576 ?
O4 Tm1 Cu3 O6 86.4(3) 3_576 . . 3_576 ?
O4 Tm1 Cu3 O6 -93.6(3) 3_576 . . . ?
O4 Tm1 Cu3 O7 -105.2(3) 3_576 . . . ?
O4 Tm1 Cu3 O7 74.8(3) 3_576 . . 3_576 ?
O4 Tm1 Cu1 O6 18.7(2) 3_576 . . . ?
O4 Tm1 Cu1 O3 49.3(3) 3_576 . . . ?
O4 Tm1 Cu1 O2 -120.0(2) 3_576 . . . ?
O4 Tm1 Cu1 N1 -149.2(3) 3_576 . . . ?
O4 Tm1 Cu1 O8 115.0(2) 3_576 . . . ?
O4 Tm1 O6 Cu3 76.4(2) 3_576 . . . ?
O4 Tm1 O6 Cu1 -162.4(2) 3_576 . . . ?
O4 Tm1 O2 Cu1 79.9(2) 3_576 . . . ?
O4 Tm1 O2 C2 -142.7(5) 3_576 . . . ?
O4 Tm1 O9 C20 -67.0(8) 3_576 . . . ?
O4 Tm1 O1 C3 131.2(5) 3_576 . . . ?
O4 Tm1 O1 C1 -57.3(8) 3_576 . . . ?
O4 Tm1 O11 C22 -43.5(9) 3_576 . . 3_576 ?
O4 Cu2 O7 Tm1 23.0(2) . . . 3_576 ?
O4 Cu2 O7 Cu3 -85.6(3) . . . . ?
O4 Cu2 O3 Cu1 6.3(11) . . . . ?
O4 Cu2 O3 C10 -119.3(9) . . . . ?
O4 Cu2 O10 C22 -46.7(7) . . . . ?
O4 Cu2 N2 C12 29.1(5) . . . . ?
O4 Cu2 N2 C11 154.8(5) . . . . ?
O4 C18 C17 O5 -1.0(10) . . . . ?
O4 C18 C17 C16 176.8(7) . . . . ?
O4 C18 C13 C12 0.0(12) . . . . ?
O4 C18 C13 C14 -178.4(7) . . . . ?
O1 Tm1 Cu3 Tm1 109.9(3) . . . 3_576 ?
O1 Tm1 Cu3 O6 80.9(3) . . . . ?
O1 Tm1 Cu3 O6 -99.1(3) . . . 3_576 ?
O1 Tm1 Cu3 O7 -110.7(4) . . . 3_576 ?
O1 Tm1 Cu3 O7 69.3(4) . . . . ?
O1 Tm1 Cu1 O6 164.0(2) . . . . ?
O1 Tm1 Cu1 O3 -165.3(3) . . . . ?
O1 Tm1 Cu1 O2 25.3(2) . . . . ?
O1 Tm1 Cu1 N1 -3.8(3) . . . . ?
O1 Tm1 Cu1 O8 -99.6(2) . . . . ?
O1 Tm1 O6 Cu3 -143.5(2) . . . . ?
O1 Tm1 O6 Cu1 -22.2(3) . . . . ?
O1 Tm1 O2 Cu1 -152.4(3) . . . . ?
O1 Tm1 O2 C2 -15.1(5) . . . . ?
O1 Tm1 O9 C20 139.7(8) . . . . ?
O1 Tm1 O11 C22 178.3(10) . . . 3_576 ?
O1 C3 C4 C5 179.1(8) . . . . ?
O5 Tm1 Cu3 Tm1 -26.04(16) 3_576 . . 3_576 ?
O5 Tm1 Cu3 O6 124.9(3) 3_576 . . 3_576 ?
O5 Tm1 Cu3 O6 -55.1(3) 3_576 . . . ?
O5 Tm1 Cu3 O7 113.4(3) 3_576 . . 3_576 ?
O5 Tm1 Cu3 O7 -66.6(3) 3_576 . . . ?
O5 Tm1 Cu1 O6 87.3(2) 3_576 . . . ?
O5 Tm1 Cu1 O3 117.9(3) 3_576 . . . ?
O5 Tm1 Cu1 O2 -51.4(2) 3_576 . . . ?
O5 Tm1 Cu1 N1 -80.5(3) 3_576 . . . ?
O5 Tm1 Cu1 O8 -176.3(2) 3_576 . . . ?
O5 Tm1 O6 Cu3 136.7(2) 3_576 . . . ?
O5 Tm1 O6 Cu1 -102.0(2) 3_576 . . . ?
O5 Tm1 O2 Cu1 130.8(2) 3_576 . . . ?
O5 Tm1 O2 C2 -91.9(6) 3_576 . . . ?
O5 Tm1 O9 C20 125.0(7) 3_576 . . . ?
O5 Tm1 O1 C3 102.3(5) 3_576 . . . ?
O5 Tm1 O1 C1 -86.2(7) 3_576 . . . ?
O5 Tm1 O11 C22 -107.7(9) 3_576 . . 3_576 ?
O5 C17 C16 C15 178.7(8) . . . . ?
C2 C3 C4 C5 -0.9(14) . . . . ?
C2 C7 C8 N1 53.4(11) . . . . ?
C2 C7 C6 C5 3.8(13) . . . . ?
O10 Cu2 O7 Tm1 -73.5(2) . . . 3_576 ?
O10 Cu2 O7 Cu3 178.0(2) . . . . ?
O10 Cu2 O3 Cu1 -161.2(3) . . . . ?
O10 Cu2 O3 C10 73.2(4) . . . . ?
O10 Cu2 O4 Tm1 69.5(2) . . . 3_576 ?
O10 Cu2 O4 C18 -75.5(5) . . . . ?
O10 Cu2 N2 C12 126.1(5) . . . . ?
O10 Cu2 N2 C11 -108.2(5) . . . . ?
C21 C20 O8 Cu1 147.2(7) . . . . ?
C18 C17 C16 C15 1.1(12) . . . . ?
C18 C13 C14 C15 2.5(12) . . . . ?
N2 Cu2 O7 Tm1 64(3) . . . 3_576 ?
N2 Cu2 O7 Cu3 -44(3) . . . . ?
N2 Cu2 O3 Cu1 108.9(3) . . . . ?
N2 Cu2 O3 C10 -16.7(5) . . . . ?
N2 Cu2 O4 Tm1 160.3(2) . . . 3_576 ?
N2 Cu2 O4 C18 15.3(6) . . . . ?
N2 Cu2 O10 C22 -141.8(7) . . . . ?
N2 C12 C13 C18 52.6(10) . . . . ?
N2 C12 C13 C14 -129.0(7) . . . . ?
C17 C18 C13 C12 176.3(7) . . . . ?
C17 C18 C13 C14 -2.1(12) . . . . ?
C3 C2 C7 C8 179.9(8) . . . . ?
C3 C2 C7 C6 -4.0(13) . . . . ?
C12 N2 C11 C10 159.8(6) . . . . ?
C12 C13 C14 C15 -175.9(7) . . . . ?
C13 C18 C17 O5 -177.5(7) . . . . ?
C13 C18 C17 C16 0.3(12) . . . . ?
O11 Tm1 Cu3 Tm1 -138.07(17) . . . 3_576 ?
O11 Tm1 Cu3 O6 -167.1(3) . . . . ?
O11 Tm1 Cu3 O6 12.9(3) . . . 3_576 ?
O11 Tm1 Cu3 O7 1.3(3) . . . 3_576 ?
O11 Tm1 Cu3 O7 -178.7(3) . . . . ?
O11 Tm1 Cu1 O6 -123.1(4) . . . . ?
O11 Tm1 Cu1 O3 -92.5(4) . . . . ?
O11 Tm1 Cu1 O2 98.2(4) . . . . ?
O11 Tm1 Cu1 N1 69.0(4) . . . . ?
O11 Tm1 Cu1 O8 -26.8(4) . . . . ?
O11 Tm1 O6 Cu3 23.4(5) . . . . ?
O11 Tm1 O6 Cu1 144.7(3) . . . . ?
O11 Tm1 O2 Cu1 -146.3(2) . . . . ?
O11 Tm1 O2 C2 -9.0(7) . . . . ?
O11 Tm1 O9 C20 -144.5(8) . . . . ?
O11 Tm1 O1 C3 -162.1(6) . . . . ?
O11 Tm1 O1 C1 9.4(7) . . . . ?
C7 C2 C3 O1 -177.4(7) . . . . ?
C7 C2 C3 C4 2.6(14) . . . . ?
C11 C10 C9 N1 71.6(8) . . . . ?
C11 N2 C12 C13 176.0(7) . . . . ?
C14 C15 C16 C17 -0.7(12) . . . . ?
C16 C15 C14 C13 -1.1(12) . . . . ?
C4 C5 C6 C7 -2.2(14) . . . . ?
C9 N1 C8 C7 172.8(7) . . . . ?
C9 C10 C11 N2 -173.5(6) . . . . ?
C8 N1 C9 C10 166.9(6) . . . . ?
C8 C7 C6 C5 180.0(8) . . . . ?
C6 C5 C4 C3 0.7(14) . . . . ?
C6 C7 C8 N1 -122.6(8) . . . . ?
C1 O1 C3 C2 174.9(8) . . . . ?
C1 O1 C3 C4 -5.1(12) . . . . ?
C19 O5 C17 C18 168.3(8) . . . . ?
C19 O5 C17 C16 -9.4(12) . . . . ?
O8 Cu1 O6 Tm1 -74.5(2) . . . . ?
O8 Cu1 O6 Cu3 32.1(3) . . . . ?
O8 Cu1 O3 Cu2 -28.9(3) . . . . ?
O8 Cu1 O3 C10 95.8(4) . . . . ?
O8 Cu1 O2 Tm1 53.5(3) . . . . ?
O8 Cu1 O2 C2 -84.8(5) . . . . ?
O8 Cu1 N1 C9 -103.9(5) . . . . ?
O8 Cu1 N1 C8 129.8(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 375 62 ' '
2 0.000 0.500 0.500 375 62 ' '


####################################################################### 
# 
# 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_jlgd
_database_code_depnum_ccdc_archive 'CCDC 1481411'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C46 H62 Cu5 Gd2 N4 O22, 2(N O3), 4(C2 H6 O), 2(C2 H5 O)'
_chemical_formula_sum            'C58 H96 Cu5 Gd2 N6 O34'
_chemical_formula_weight         2053.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.813(3)
_cell_length_b                   16.135(3)
_cell_length_c                   19.072(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.84(3)
_cell_angle_gamma                90.00
_cell_volume                     3793.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7566
_cell_measurement_theta_min      3.3810
_cell_measurement_theta_max      28.7560
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2062
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16876
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6761
_reflns_number_total             8626
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+4.8365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 C27-O16
 2.35 with sigma of 0.01
 O16-C26
 1.3 with sigma of 0.01
 C27-C26
 1.52 with sigma of 0.01
3.a Riding coordinates:
 O16(H16A)
3.b Ternary CH refined with riding coordinates:
 C10(H10), N1(H1), N2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C8(H8A,H8B), C11(H11A,H11B), C9(H9A,H9B), C28(H28A,H28B),
 C26(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C6(H6A), C16(H16), C4(H4), C24(H24)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
3.f Idealised tetrahedral OH refined as rotating group:
 O17(H17), O15(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.753066(16) 0.999588(13) 0.878429(11) 0.01541(7) Uani 1 d . . 1 . . .
Cu2 Cu 0.85679(4) 0.83769(3) 0.98482(3) 0.01783(13) Uani 1 d . . 1 . . .
Cu3 Cu 1.0000 1.0000 1.0000 0.01534(16) Uani 1 d . . 2 S T P
Cu1 Cu 0.92645(4) 1.15017(3) 0.86821(3) 0.02085(14) Uani 1 d . . 1 . . .
C1 C 0.4732(4) 1.0407(3) 0.7957(3) 0.0332(12) Uani 1 d . . 1 . . .
H1A H 0.4739 0.9853 0.8140 0.050 Uiso 1 calc . . 1 GR . .
H1B H 0.4323 1.0421 0.7454 0.050 Uiso 1 calc . . 1 GR . .
H1C H 0.4403 1.0772 0.8233 0.050 Uiso 1 calc . . 1 GR . .
O7 O 0.8578(2) 0.9586(2) 0.99522(18) 0.0163(7) Uani 1 d . . 1 . . .
O6 O 0.9427(3) 1.0306(2) 0.89677(17) 0.0182(7) Uani 1 d . . 1 . . .
O3 O 0.9241(2) 0.81760(18) 1.08730(16) 0.0192(7) Uani 1 d . . 1 . . .
O2 O 0.7828(2) 1.11114(19) 0.80590(16) 0.0198(7) Uani 1 d . . 1 . . .
O1 O 0.5835(2) 1.06743(19) 0.80234(16) 0.0216(7) Uani 1 d . . 1 . . .
O4 O 0.8261(2) 0.86486(18) 0.88124(16) 0.0194(7) Uani 1 d . . 1 . . .
O9 O 0.7368(3) 1.1109(2) 0.95123(17) 0.0257(7) Uani 1 d . . 1 . . .
O10 O 0.6783(3) 0.8249(2) 0.98726(19) 0.0292(8) Uani 1 d . . 1 . . .
C17 C 0.7356(3) 0.8365(3) 0.7586(2) 0.0187(9) Uani 1 d . . 1 . . .
O5 O 0.7086(3) 0.92040(19) 0.75778(16) 0.0233(7) Uani 1 d . . 1 . . .
C10 C 0.9078(4) 0.7317(3) 1.1000(2) 0.0215(10) Uani 1 d . . 1 . . .
H10 H 0.8320 0.7235 1.0999 0.026 Uiso 1 calc . . 1 R . .
N1 N 0.9087(3) 1.2617(2) 0.8215(2) 0.0219(8) Uani 1 d . . 1 . . .
H1 H 0.8804 1.2964 0.8492 0.026 Uiso 1 calc . . 1 R . .
N2 N 0.8634(3) 0.7164(2) 0.9691(2) 0.0214(8) Uani 1 d . . 1 . . .
H2 H 0.7951 0.6957 0.9608 0.026 Uiso 1 calc . . 1 R . .
C12 C 0.9038(4) 0.6950(3) 0.9057(3) 0.0257(11) Uani 1 d . . 1 . . .
H12A H 0.9103 0.6353 0.9032 0.031 Uiso 1 calc . . 1 R . .
H12B H 0.9756 0.7186 0.9127 0.031 Uiso 1 calc . . 1 R . .
C22 C 0.6096(4) 0.8809(3) 0.9635(3) 0.0229(10) Uani 1 d . . 1 . . .
C2 C 0.7025(4) 1.1649(3) 0.7745(2) 0.0196(9) Uani 1 d . . 1 . . .
C20 C 0.8068(4) 1.1584(3) 0.9903(3) 0.0303(12) Uani 1 d . . 1 . . .
C15 C 0.7402(4) 0.7022(3) 0.7072(3) 0.0268(11) Uani 1 d . . 1 . . .
H15 H 0.7218 0.6663 0.6676 0.032 Uiso 1 calc . . 1 R . .
C21 C 0.7791(5) 1.2031(4) 1.0518(3) 0.0414(14) Uani 1 d . . 1 . . .
H21A H 0.7141 1.2349 1.0331 0.062 Uiso 1 calc . . 1 GR . .
H21B H 0.8376 1.2395 1.0750 0.062 Uiso 1 calc . . 1 GR . .
H21C H 0.7679 1.1636 1.0866 0.062 Uiso 1 calc . . 1 GR . .
O8 O 0.8953(3) 1.1734(3) 0.9791(2) 0.0611(14) Uani 1 d . . 1 . . .
C13 C 0.8309(4) 0.7260(3) 0.8344(3) 0.0219(10) Uani 1 d . . 1 . . .
C18 C 0.7983(4) 0.8093(3) 0.8268(2) 0.0206(10) Uani 1 d . . 1 . . .
C19 C 0.6526(5) 0.9544(4) 0.6876(3) 0.0395(14) Uani 1 d . . 1 . . .
H19A H 0.5800 0.9328 0.6728 0.059 Uiso 1 calc . . 1 GR . .
H19B H 0.6904 0.9393 0.6525 0.059 Uiso 1 calc . . 1 GR . .
H19C H 0.6500 1.0137 0.6911 0.059 Uiso 1 calc . . 1 GR . .
O11 O 0.6189(2) 0.9343(2) 0.91689(17) 0.0241(7) Uani 1 d . . 1 . . .
C3 C 0.5957(4) 1.1445(3) 0.7719(2) 0.0224(10) Uani 1 d . . 1 . . .
C14 C 0.8005(4) 0.6740(3) 0.7746(3) 0.0265(11) Uani 1 d . . 1 . . .
H14 H 0.8210 0.6186 0.7799 0.032 Uiso 1 calc . . 1 R . .
C8 C 0.8367(4) 1.2634(3) 0.7462(3) 0.0244(10) Uani 1 d . . 1 . . .
H8A H 0.8639 1.2250 0.7162 0.029 Uiso 1 calc . . 1 R . .
H8B H 0.8372 1.3185 0.7260 0.029 Uiso 1 calc . . 1 R . .
C11 C 0.9301(4) 0.6810(3) 1.0383(3) 0.0259(11) Uani 1 d . . 1 . . .
H11A H 1.0065 0.6839 1.0402 0.031 Uiso 1 calc . . 1 R . .
H11B H 0.9110 0.6234 1.0425 0.031 Uiso 1 calc . . 1 R . .
C5 C 0.5315(4) 1.2716(3) 0.7109(3) 0.0319(12) Uani 1 d . . 1 . . .
H5 H 0.4747 1.3073 0.6896 0.038 Uiso 1 calc . . 1 R . .
C9 C 1.0200(4) 1.2903(3) 0.8252(3) 0.0251(11) Uani 1 d . . 1 . . .
H9A H 1.0204 1.3498 0.8177 0.030 Uiso 1 calc . . 1 R . .
H9B H 1.0460 1.2634 0.7877 0.030 Uiso 1 calc . . 1 R . .
C6 C 0.6371(4) 1.2934(3) 0.7131(3) 0.0283(11) Uani 1 d . . 1 . . .
H6A H 0.6508 1.3437 0.6935 0.034 Uiso 1 calc . . 1 R . .
C7 C 0.7225(4) 1.2402(3) 0.7443(3) 0.0248(10) Uani 1 d . . 1 . . .
C16 C 0.7074(4) 0.7846(3) 0.6989(3) 0.0248(11) Uani 1 d . . 1 . . .
H16 H 0.6671 0.8043 0.6538 0.030 Uiso 1 calc . . 1 R . .
C4 C 0.5099(4) 1.1971(3) 0.7403(3) 0.0270(11) Uani 1 d . . 1 . . .
H4 H 0.4391 1.1826 0.7389 0.032 Uiso 1 calc . . 1 R . .
C23 C 0.5106(4) 0.8853(4) 0.9918(3) 0.0370(13) Uani 1 d . . 1 . . .
H23A H 0.4973 0.8318 1.0097 0.055 Uiso 1 calc . . 1 GR . .
H23B H 0.4490 0.9018 0.9531 0.055 Uiso 1 calc . . 1 GR . .
H23C H 0.5227 0.9251 1.0306 0.055 Uiso 1 calc . . 1 GR . .
O13 O 0.7629(3) 1.0211(2) 1.21303(19) 0.0332(9) Uani 1 d . . 1 . . .
O12 O 0.7598(3) 0.9947(2) 1.1012(2) 0.0367(9) Uani 1 d . . 1 . . .
O14 O 0.9124(3) 1.0222(3) 1.1805(2) 0.0404(10) Uani 1 d . . 1 . . .
O16 O 0.3458(3) 1.1604(2) 0.4887(2) 0.0458(11) Uani 1 d . . 1 D . .
H16A H 0.3473 1.2085 0.5027 0.069 Uiso 1 d . . 1 R . .
O17 O 1.0134(4) 1.0021(3) 0.6686(3) 0.0568(13) Uani 1 d . . 1 . . .
H17 H 1.0485 0.9921 0.7106 0.085 Uiso 1 calc . . 1 GR . .
N3 N 0.8106(3) 1.0124(2) 1.1647(2) 0.0254(9) Uani 1 d . . 1 . . .
O15 O 0.8541(4) 1.4154(3) 0.8949(3) 0.0721(15) Uani 1 d . . 1 . . .
H15A H 0.8769 1.4274 0.8600 0.108 Uiso 1 calc . . 1 GR . .
C29 C 0.8468(6) 1.0549(4) 0.5954(4) 0.065(2) Uani 1 d . . 1 . . .
H29A H 0.8842 1.0754 0.5616 0.098 Uiso 1 calc . . 1 GR . .
H29B H 0.7868 1.0906 0.5951 0.098 Uiso 1 calc . . 1 GR . .
H29C H 0.8205 1.0000 0.5812 0.098 Uiso 1 calc . . 1 GR . .
C28 C 0.9224(6) 1.0526(5) 0.6696(4) 0.068(2) Uani 1 d . . 1 . . .
H28A H 0.9464 1.1083 0.6851 0.081 Uiso 1 calc . . 1 R . .
H28B H 0.8858 1.0300 0.7036 0.081 Uiso 1 calc . . 1 R . .
C25 C 0.6812(6) 1.3816(6) 0.9010(4) 0.089(3) Uani 1 d . . 1 . . .
H25A H 0.6080 1.3898 0.8718 0.134 Uiso 1 calc . . 1 GR . .
H25B H 0.6833 1.3841 0.9517 0.134 Uiso 1 calc . . 1 GR . .
H25C H 0.7065 1.3283 0.8904 0.134 Uiso 1 calc . . 1 GR . .
C26 C 0.4146(7) 1.1167(7) 0.5439(5) 0.147(5) Uani 1 d . . 1 D . .
H26A H 0.4057 1.0578 0.5338 0.176 Uiso 1 calc . . 1 R . .
H26B H 0.3969 1.1276 0.5894 0.176 Uiso 1 calc . . 1 R . .
C27 C 0.5269(6) 1.1406(7) 0.5509(5) 0.125(4) Uani 1 d . . 1 D . .
H27A H 0.5295 1.1768 0.5114 0.187 Uiso 1 calc . . 1 GR . .
H27B H 0.5693 1.0919 0.5494 0.187 Uiso 1 calc . . 1 GR . .
H27C H 0.5557 1.1688 0.5964 0.187 Uiso 1 calc . . 1 GR . .
C24 C 0.7515(7) 1.4469(6) 0.8845(4) 0.093(3) Uani 1 d . . 1 . . .
H24 H 0.7299 1.5006 0.8696 0.111 Uiso 1 calc . . 1 R . .
H7 H 0.844(5) 0.959(4) 1.026(3) 0.05(2) Uiso 1 d . . 1 . . .
H6 H 0.983(5) 1.006(3) 0.886(4) 0.05(2) Uiso 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cu2 3.3518(8) . ?
Gd1 Cu3 3.3735(12) . ?
Gd1 Cu1 3.3336(7) . ?
Gd1 O7 2.360(3) . ?
Gd1 O6 2.411(3) . ?
Gd1 O2 2.363(3) . ?
Gd1 O1 2.511(3) . ?
Gd1 O4 2.361(3) . ?
Gd1 O9 2.315(3) . ?
Gd1 O5 2.557(3) . ?
Gd1 O11 2.300(3) . ?
Cu2 O7 1.960(3) . ?
Cu2 O3 1.936(3) . ?
Cu2 O4 1.956(3) . ?
Cu2 O10 2.310(3) . ?
Cu2 N2 1.986(4) . ?
Cu3 Gd1 3.3735(12) 3_777 ?
Cu3 O7 1.919(3) . ?
Cu3 O7 1.919(3) 3_777 ?
Cu3 O6 1.967(3) 3_777 ?
Cu3 O6 1.967(3) . ?
Cu1 O6 2.000(3) . ?
Cu1 O3 1.941(3) 3_777 ?
Cu1 O2 2.001(3) . ?
Cu1 N1 1.993(4) . ?
Cu1 O8 2.288(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.449(5) . ?
O7 H7 0.66(6) . ?
O6 H6 0.72(6) . ?
O3 Cu1 1.941(3) 3_777 ?
O3 C10 1.432(5) . ?
O2 C2 1.353(5) . ?
O1 C3 1.400(5) . ?
O4 C18 1.343(5) . ?
O9 C20 1.258(6) . ?
O10 C22 1.256(6) . ?
C17 O5 1.395(5) . ?
C17 C18 1.401(6) . ?
C17 C16 1.380(6) . ?
O5 C19 1.442(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.523(6) . ?
C10 C9 1.515(6) 3_777 ?
N1 H1 0.9100 . ?
N1 C8 1.481(6) . ?
N1 C9 1.483(6) . ?
N2 H2 0.9100 . ?
N2 C12 1.480(6) . ?
N2 C11 1.477(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.510(6) . ?
C22 O11 1.266(5) . ?
C22 C23 1.509(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.398(6) . ?
C20 C21 1.499(7) . ?
C20 O8 1.233(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(7) . ?
C15 C16 1.389(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 C18 1.403(6) . ?
C13 C14 1.383(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C4 1.388(6) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.501(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C4 1.386(7) . ?
C9 C10 1.515(6) 3_777 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6A 0.9300 . ?
C6 C7 1.391(6) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O13 N3 1.245(5) . ?
O12 N3 1.241(5) . ?
O14 N3 1.266(5) . ?
O16 H16A 0.8200 . ?
O16 C26 1.369(7) . ?
O17 H17 0.8200 . ?
O17 C28 1.426(7) . ?
O15 H15A 0.8200 . ?
O15 C24 1.373(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.481(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.475(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.461(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24 0.9300 . ?

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
Cu2 Gd1 Cu3 56.153(17) . . ?
Cu1 Gd1 Cu2 116.30(2) . . ?
Cu1 Gd1 Cu3 61.564(14) . . ?
O7 Gd1 Cu2 34.98(8) . . ?
O7 Gd1 Cu3 33.56(8) . . ?
O7 Gd1 Cu1 92.47(8) . . ?
O7 Gd1 O6 68.30(11) . . ?
O7 Gd1 O2 128.68(11) . . ?
O7 Gd1 O1 147.92(11) . . ?
O7 Gd1 O4 66.46(11) . . ?
O7 Gd1 O5 129.71(11) . . ?
O6 Gd1 Cu2 81.76(8) . . ?
O6 Gd1 Cu3 35.01(7) . . ?
O6 Gd1 Cu1 36.47(8) . . ?
O6 Gd1 O1 132.23(10) . . ?
O6 Gd1 O5 101.67(11) . . ?
O2 Gd1 Cu2 147.91(7) . . ?
O2 Gd1 Cu3 97.47(7) . . ?
O2 Gd1 Cu1 36.32(7) . . ?
O2 Gd1 O6 67.03(10) . . ?
O2 Gd1 O1 65.29(10) . . ?
O2 Gd1 O5 83.44(10) . . ?
O1 Gd1 Cu2 145.81(7) . . ?
O1 Gd1 Cu3 153.85(7) . . ?
O1 Gd1 Cu1 97.69(7) . . ?
O1 Gd1 O5 75.69(10) . . ?
O4 Gd1 Cu2 34.88(7) . . ?
O4 Gd1 Cu3 72.23(7) . . ?
O4 Gd1 Cu1 113.96(8) . . ?
O4 Gd1 O6 79.08(11) . . ?
O4 Gd1 O2 126.03(10) . . ?
O4 Gd1 O1 133.59(10) . . ?
O4 Gd1 O5 63.25(10) . . ?
O9 Gd1 Cu2 109.12(8) . . ?
O9 Gd1 Cu3 78.88(8) . . ?
O9 Gd1 Cu1 68.88(8) . . ?
O9 Gd1 O7 76.85(11) . . ?
O9 Gd1 O6 90.22(12) . . ?
O9 Gd1 O2 79.35(11) . . ?
O9 Gd1 O1 78.64(11) . . ?
O9 Gd1 O4 143.22(10) . . ?
O9 Gd1 O5 153.32(11) . . ?
O5 Gd1 Cu2 96.28(7) . . ?
O5 Gd1 Cu3 123.79(7) . . ?
O5 Gd1 Cu1 107.45(7) . . ?
O11 Gd1 Cu2 69.96(8) . . ?
O11 Gd1 Cu3 115.08(8) . . ?
O11 Gd1 Cu1 156.98(8) . . ?
O11 Gd1 O7 81.52(11) . . ?
O11 Gd1 O6 149.33(11) . . ?
O11 Gd1 O2 142.12(10) . . ?
O11 Gd1 O1 77.28(10) . . ?
O11 Gd1 O4 84.09(11) . . ?
O11 Gd1 O9 88.10(12) . . ?
O11 Gd1 O5 93.21(11) . . ?
O7 Cu2 Gd1 43.65(10) . . ?
O7 Cu2 O10 93.78(13) . . ?
O7 Cu2 N2 175.42(15) . . ?
O3 Cu2 Gd1 137.33(9) . . ?
O3 Cu2 O7 94.33(13) . . ?
O3 Cu2 O4 165.57(13) . . ?
O3 Cu2 O10 97.80(13) . . ?
O3 Cu2 N2 87.80(14) . . ?
O4 Cu2 Gd1 43.67(9) . . ?
O4 Cu2 O7 82.71(13) . . ?
O4 Cu2 O10 96.49(13) . . ?
O4 Cu2 N2 94.23(14) . . ?
O10 Cu2 Gd1 81.40(9) . . ?
N2 Cu2 Gd1 134.69(11) . . ?
N2 Cu2 O10 89.93(14) . . ?
Gd1 Cu3 Gd1 180.0 3_777 . ?
O7 Cu3 Gd1 137.17(10) 3_777 . ?
O7 Cu3 Gd1 42.83(10) 3_777 3_777 ?
O7 Cu3 Gd1 42.83(10) . . ?
O7 Cu3 Gd1 137.17(10) . 3_777 ?
O7 Cu3 O7 180.000(1) 3_777 . ?
O7 Cu3 O6 87.12(14) . . ?
O7 Cu3 O6 87.12(14) 3_777 3_777 ?
O7 Cu3 O6 92.88(14) 3_777 . ?
O7 Cu3 O6 92.88(14) . 3_777 ?
O6 Cu3 Gd1 44.67(9) 3_777 3_777 ?
O6 Cu3 Gd1 135.33(9) . 3_777 ?
O6 Cu3 Gd1 44.67(9) . . ?
O6 Cu3 Gd1 135.33(9) 3_777 . ?
O6 Cu3 O6 180.000(1) 3_777 . ?
O6 Cu1 Gd1 45.77(9) . . ?
O6 Cu1 O2 82.45(13) . . ?
O6 Cu1 O8 86.42(16) . . ?
O3 Cu1 Gd1 139.74(9) 3_777 . ?
O3 Cu1 O6 97.03(13) 3_777 . ?
O3 Cu1 O2 168.98(13) 3_777 . ?
O3 Cu1 N1 86.10(14) 3_777 . ?
O3 Cu1 O8 87.27(14) 3_777 . ?
O2 Cu1 Gd1 44.40(8) . . ?
O2 Cu1 O8 103.65(14) . . ?
N1 Cu1 Gd1 133.44(11) . . ?
N1 Cu1 O6 169.53(15) . . ?
N1 Cu1 O2 92.56(14) . . ?
N1 Cu1 O8 103.74(17) . . ?
O8 Cu1 Gd1 77.17(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
Gd1 O7 H7 128(6) . . ?
Cu2 O7 Gd1 101.37(14) . . ?
Cu2 O7 H7 97(6) . . ?
Cu3 O7 Gd1 103.60(14) . . ?
Cu3 O7 Cu2 109.36(15) . . ?
Cu3 O7 H7 116(6) . . ?
Gd1 O6 H6 128(5) . . ?
Cu3 O6 Gd1 100.31(13) . . ?
Cu3 O6 Cu1 119.83(17) . . ?
Cu3 O6 H6 92(5) . . ?
Cu1 O6 Gd1 97.76(13) . . ?
Cu1 O6 H6 119(5) . . ?
Cu2 O3 Cu1 120.72(15) . 3_777 ?
C10 O3 Cu2 106.7(3) . . ?
C10 O3 Cu1 110.9(3) . 3_777 ?
Cu1 O2 Gd1 99.28(12) . . ?
C2 O2 Gd1 121.5(3) . . ?
C2 O2 Cu1 121.7(3) . . ?
C1 O1 Gd1 126.2(3) . . ?
C3 O1 Gd1 116.8(2) . . ?
C3 O1 C1 116.4(3) . . ?
Cu2 O4 Gd1 101.45(12) . . ?
C18 O4 Gd1 125.2(3) . . ?
C18 O4 Cu2 124.7(3) . . ?
C20 O9 Gd1 131.5(3) . . ?
C22 O10 Cu2 121.9(3) . . ?
O5 C17 C18 113.1(4) . . ?
C16 C17 O5 124.9(4) . . ?
C16 C17 C18 122.0(4) . . ?
C17 O5 Gd1 118.8(3) . . ?
C17 O5 C19 116.0(4) . . ?
C19 O5 Gd1 125.2(3) . . ?
O3 C10 H10 108.7 . . ?
O3 C10 C11 108.8(3) . . ?
O3 C10 C9 107.9(4) . 3_777 ?
C11 C10 H10 108.7 . . ?
C9 C10 H10 108.7 3_777 . ?
C9 C10 C11 114.0(4) 3_777 . ?
Cu1 N1 H1 108.1 . . ?
C8 N1 Cu1 114.5(3) . . ?
C8 N1 H1 108.1 . . ?
C8 N1 C9 112.1(4) . . ?
C9 N1 Cu1 105.6(3) . . ?
C9 N1 H1 108.1 . . ?
Cu2 N2 H2 107.9 . . ?
C12 N2 Cu2 113.1(3) . . ?
C12 N2 H2 107.9 . . ?
C11 N2 Cu2 106.5(3) . . ?
C11 N2 H2 107.9 . . ?
C11 N2 C12 113.2(4) . . ?
N2 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
N2 C12 C13 113.0(4) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
O10 C22 O11 123.5(4) . . ?
O10 C22 C23 118.6(4) . . ?
O11 C22 C23 118.0(4) . . ?
O2 C2 C3 119.0(4) . . ?
O2 C2 C7 122.4(4) . . ?
C3 C2 C7 118.6(4) . . ?
O9 C20 C21 118.3(4) . . ?
O8 C20 O9 123.8(5) . . ?
O8 C20 C21 117.8(5) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 O8 Cu1 121.9(4) . . ?
C18 C13 C12 120.2(4) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 C18 119.2(4) . . ?
O4 C18 C17 118.2(4) . . ?
O4 C18 C13 123.4(4) . . ?
C17 C18 C13 118.4(4) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 O11 Gd1 139.2(3) . . ?
C2 C3 O1 114.4(4) . . ?
C4 C3 O1 124.0(4) . . ?
C4 C3 C2 121.6(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 H14 119.1 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
N1 C8 C7 111.3(4) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
N2 C11 C10 107.4(4) . . ?
N2 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C10 C9 H9A 110.2 3_777 . ?
C10 C9 H9B 110.2 3_777 . ?
N1 C9 C10 107.6(4) . 3_777 ?
N1 C9 H9A 110.2 . . ?
N1 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C5 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C8 119.6(4) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 C8 120.3(4) . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 O16 H16A 106.5 . . ?
C28 O17 H17 109.5 . . ?
O13 N3 O14 119.4(4) . . ?
O12 N3 O13 121.0(4) . . ?
O12 N3 O14 119.6(4) . . ?
C24 O15 H15A 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
O17 C28 C29 109.0(6) . . ?
O17 C28 H28A 109.9 . . ?
O17 C28 H28B 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
O16 C26 H26A 109.6 . . ?
O16 C26 H26B 109.6 . . ?
O16 C26 C27 110.2(7) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O15 C24 C25 108.7(7) . . ?
O15 C24 H24 125.6 . . ?
C25 C24 H24 125.6 . . ?

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 O7 Cu3 -109.0(2) . . . . ?
Gd1 Cu2 O3 Cu1 -76.2(2) . . . 3_777 ?
Gd1 Cu2 O3 C10 156.1(2) . . . . ?
Gd1 Cu2 O4 C18 -148.8(4) . . . . ?
Gd1 Cu2 O10 C22 -11.4(3) . . . . ?
Gd1 Cu2 N2 C12 50.1(4) . . . . ?
Gd1 Cu2 N2 C11 175.1(2) . . . . ?
Gd1 Cu3 O7 Gd1 180.0 3_777 . . . ?
Gd1 Cu3 O7 Cu2 -72.5(2) 3_777 . . . ?
Gd1 Cu3 O7 Cu2 107.5(2) . . . . ?
Gd1 Cu3 O6 Gd1 180.0 3_777 . . . ?
Gd1 Cu3 O6 Cu1 -74.8(2) 3_777 . . . ?
Gd1 Cu3 O6 Cu1 105.2(2) . . . . ?
Gd1 Cu1 O6 Cu3 -106.6(2) . . . . ?
Gd1 Cu1 O2 C2 136.4(3) . . . . ?
Gd1 Cu1 N1 C8 -45.4(4) . . . . ?
Gd1 Cu1 N1 C9 -169.3(2) . . . . ?
Gd1 Cu1 O8 C20 -33.0(5) . . . . ?
Gd1 O2 C2 C3 -13.6(5) . . . . ?
Gd1 O2 C2 C7 166.5(3) . . . . ?
Gd1 O1 C3 C2 13.5(5) . . . . ?
Gd1 O1 C3 C4 -167.5(4) . . . . ?
Gd1 O4 C18 C17 11.5(5) . . . . ?
Gd1 O4 C18 C13 -169.9(3) . . . . ?
Gd1 O9 C20 C21 -157.1(4) . . . . ?
Gd1 O9 C20 O8 26.3(8) . . . . ?
Cu2 Gd1 Cu3 Gd1 158(100) . . . 3_777 ?
Cu2 Gd1 Cu3 O7 140.67(15) . . . 3_777 ?
Cu2 Gd1 Cu3 O7 -39.33(15) . . . . ?
Cu2 Gd1 Cu3 O6 131.05(14) . . . . ?
Cu2 Gd1 Cu3 O6 -48.95(14) . . . 3_777 ?
Cu2 Gd1 Cu1 O6 20.38(13) . . . . ?
Cu2 Gd1 Cu1 O3 -7.38(14) . . . 3_777 ?
Cu2 Gd1 Cu1 O2 157.42(12) . . . . ?
Cu2 Gd1 Cu1 N1 -174.12(15) . . . . ?
Cu2 Gd1 Cu1 O8 -77.23(14) . . . . ?
Cu2 Gd1 O7 Cu3 113.37(19) . . . . ?
Cu2 Gd1 O6 Cu3 -39.26(11) . . . . ?
Cu2 Gd1 O6 Cu1 -161.62(12) . . . . ?
Cu2 Gd1 O2 Cu1 -40.4(2) . . . . ?
Cu2 Gd1 O2 C2 -176.9(2) . . . . ?
Cu2 Gd1 O1 C1 6.1(4) . . . . ?
Cu2 Gd1 O1 C3 176.4(2) . . . . ?
Cu2 Gd1 O4 C18 148.6(4) . . . . ?
Cu2 Gd1 O9 C20 73.4(4) . . . . ?
Cu2 Gd1 O5 C17 -1.8(3) . . . . ?
Cu2 Gd1 O5 C19 175.2(4) . . . . ?
Cu2 Gd1 O11 C22 13.2(4) . . . . ?
Cu2 O3 C10 C11 43.6(4) . . . . ?
Cu2 O3 C10 C9 167.7(3) . . . 3_777 ?
Cu2 O4 C18 C17 153.1(3) . . . . ?
Cu2 O4 C18 C13 -28.4(6) . . . . ?
Cu2 O10 C22 O11 23.4(6) . . . . ?
Cu2 O10 C22 C23 -156.5(3) . . . . ?
Cu2 N2 C12 C13 -63.0(4) . . . . ?
Cu2 N2 C11 C10 34.3(4) . . . . ?
Cu3 Gd1 Cu2 O7 37.67(13) . . . . ?
Cu3 Gd1 Cu2 O3 50.27(13) . . . . ?
Cu3 Gd1 Cu2 O4 -108.63(13) . . . . ?
Cu3 Gd1 Cu2 O10 142.46(9) . . . . ?
Cu3 Gd1 Cu2 N2 -136.25(16) . . . . ?
Cu3 Gd1 Cu1 O6 33.45(13) . . . . ?
Cu3 Gd1 Cu1 O3 5.69(14) . . . 3_777 ?
Cu3 Gd1 Cu1 O2 170.49(12) . . . . ?
Cu3 Gd1 Cu1 N1 -161.04(16) . . . . ?
Cu3 Gd1 Cu1 O8 -64.16(14) . . . . ?
Cu3 Gd1 O7 Cu2 -113.37(19) . . . . ?
Cu3 Gd1 O6 Cu1 -122.4(2) . . . . ?
Cu3 Gd1 O2 Cu1 -8.43(11) . . . . ?
Cu3 Gd1 O2 C2 -144.9(3) . . . . ?
Cu3 Gd1 O1 C1 -132.4(3) . . . . ?
Cu3 Gd1 O1 C3 37.8(4) . . . . ?
Cu3 Gd1 O4 Cu2 55.73(10) . . . . ?
Cu3 Gd1 O4 C18 -155.7(3) . . . . ?
Cu3 Gd1 O9 C20 25.4(4) . . . . ?
Cu3 Gd1 O5 C17 51.2(3) . . . . ?
Cu3 Gd1 O5 C19 -131.7(4) . . . . ?
Cu3 Gd1 O11 C22 -21.2(5) . . . . ?
Cu1 Gd1 Cu2 O7 51.53(14) . . . . ?
Cu1 Gd1 Cu2 O3 64.13(14) . . . . ?
Cu1 Gd1 Cu2 O4 -94.77(13) . . . . ?
Cu1 Gd1 Cu2 O10 156.32(9) . . . . ?
Cu1 Gd1 Cu2 N2 -122.39(16) . . . . ?
Cu1 Gd1 Cu3 Gd1 -8(100) . . . 3_777 ?
Cu1 Gd1 Cu3 O7 -25.19(15) . . . 3_777 ?
Cu1 Gd1 Cu3 O7 154.81(15) . . . . ?
Cu1 Gd1 Cu3 O6 145.18(14) . . . 3_777 ?
Cu1 Gd1 Cu3 O6 -34.82(14) . . . . ?
Cu1 Gd1 O7 Cu2 -135.37(11) . . . . ?
Cu1 Gd1 O7 Cu3 -22.00(12) . . . . ?
Cu1 Gd1 O6 Cu3 122.4(2) . . . . ?
Cu1 Gd1 O2 C2 -136.5(4) . . . . ?
Cu1 Gd1 O1 C1 -167.8(3) . . . . ?
Cu1 Gd1 O1 C3 2.4(3) . . . . ?
Cu1 Gd1 O4 Cu2 102.14(11) . . . . ?
Cu1 Gd1 O4 C18 -109.3(3) . . . . ?
Cu1 Gd1 O9 C20 -38.2(4) . . . . ?
Cu1 Gd1 O5 C17 118.3(3) . . . . ?
Cu1 Gd1 O5 C19 -64.7(4) . . . . ?
Cu1 Gd1 O11 C22 -97.2(5) . . . . ?
Cu1 O3 C10 C11 -89.7(4) 3_777 . . . ?
Cu1 O3 C10 C9 34.4(4) 3_777 . . 3_777 ?
Cu1 O2 C2 C3 -140.6(3) . . . . ?
Cu1 O2 C2 C7 39.5(5) . . . . ?
Cu1 N1 C8 C7 63.8(4) . . . . ?
Cu1 N1 C9 C10 -42.2(4) . . . 3_777 ?
C1 O1 C3 C2 -175.3(4) . . . . ?
C1 O1 C3 C4 3.7(6) . . . . ?
O7 Gd1 Cu2 O3 12.60(18) . . . . ?
O7 Gd1 Cu2 O4 -146.30(19) . . . . ?
O7 Gd1 Cu2 O10 104.79(16) . . . . ?
O7 Gd1 Cu2 N2 -173.9(2) . . . . ?
O7 Gd1 Cu3 Gd1 -163(100) . . . 3_777 ?
O7 Gd1 Cu3 O7 180.000(1) . . . 3_777 ?
O7 Gd1 Cu3 O6 -9.6(2) . . . 3_777 ?
O7 Gd1 Cu3 O6 170.4(2) . . . . ?
O7 Gd1 Cu1 O6 47.07(15) . . . . ?
O7 Gd1 Cu1 O3 19.32(16) . . . 3_777 ?
O7 Gd1 Cu1 O2 -175.88(14) . . . . ?
O7 Gd1 Cu1 N1 -147.42(17) . . . . ?
O7 Gd1 Cu1 O8 -50.53(16) . . . . ?
O7 Gd1 O6 Cu3 -5.71(12) . . . . ?
O7 Gd1 O6 Cu1 -128.06(16) . . . . ?
O7 Gd1 O2 Cu1 5.27(18) . . . . ?
O7 Gd1 O2 C2 -131.2(3) . . . . ?
O7 Gd1 O1 C1 -60.5(4) . . . . ?
O7 Gd1 O1 C3 109.7(3) . . . . ?
O7 Gd1 O4 Cu2 20.30(11) . . . . ?
O7 Gd1 O4 C18 168.9(3) . . . . ?
O7 Gd1 O9 C20 59.7(4) . . . . ?
O7 Gd1 O5 C17 9.6(3) . . . . ?
O7 Gd1 O5 C19 -173.4(4) . . . . ?
O7 Gd1 O11 C22 -21.0(5) . . . . ?
O7 Cu2 O3 Cu1 -67.50(18) . . . 3_777 ?
O7 Cu2 O3 C10 164.7(3) . . . . ?
O7 Cu2 O4 Gd1 -22.71(12) . . . . ?
O7 Cu2 O4 C18 -171.5(3) . . . . ?
O7 Cu2 O10 C22 30.6(4) . . . . ?
O7 Cu2 N2 C12 -16(2) . . . . ?
O7 Cu2 N2 C11 108.6(19) . . . . ?
O7 Cu3 O7 Gd1 7(100) 3_777 . . . ?
O7 Cu3 O7 Cu2 114(100) 3_777 . . . ?
O7 Cu3 O6 Gd1 6.54(14) . . . . ?
O7 Cu3 O6 Gd1 -173.46(14) 3_777 . . . ?
O7 Cu3 O6 Cu1 111.76(19) . . . . ?
O7 Cu3 O6 Cu1 -68.24(19) 3_777 . . . ?
O6 Gd1 Cu2 O7 63.60(16) . . . . ?
O6 Gd1 Cu2 O3 76.20(16) . . . . ?
O6 Gd1 Cu2 O4 -82.70(15) . . . . ?
O6 Gd1 Cu2 O10 168.39(12) . . . . ?
O6 Gd1 Cu2 N2 -110.32(18) . . . . ?
O6 Gd1 Cu3 Gd1 27(100) . . . 3_777 ?
O6 Gd1 Cu3 O7 -170.4(2) . . . . ?
O6 Gd1 Cu3 O7 9.6(2) . . . 3_777 ?
O6 Gd1 Cu3 O6 180.000(1) . . . 3_777 ?
O6 Gd1 Cu1 O3 -27.76(19) . . . 3_777 ?
O6 Gd1 Cu1 O2 137.04(18) . . . . ?
O6 Gd1 Cu1 N1 165.5(2) . . . . ?
O6 Gd1 Cu1 O8 -97.61(19) . . . . ?
O6 Gd1 O7 Cu2 -107.44(15) . . . . ?
O6 Gd1 O7 Cu3 5.93(13) . . . . ?
O6 Gd1 O2 Cu1 -26.10(11) . . . . ?
O6 Gd1 O2 C2 -162.6(3) . . . . ?
O6 Gd1 O1 C1 179.0(3) . . . . ?
O6 Gd1 O1 C3 -10.8(3) . . . . ?
O6 Gd1 O4 Cu2 91.24(13) . . . . ?
O6 Gd1 O4 C18 -120.2(3) . . . . ?
O6 Gd1 O9 C20 -7.9(4) . . . . ?
O6 Gd1 O5 C17 81.0(3) . . . . ?
O6 Gd1 O5 C19 -102.0(4) . . . . ?
O6 Gd1 O11 C22 -10.8(6) . . . . ?
O6 Cu3 O7 Gd1 -6.76(14) . . . . ?
O6 Cu3 O7 Gd1 173.24(14) 3_777 . . . ?
O6 Cu3 O7 Cu2 -79.30(17) 3_777 . . . ?
O6 Cu3 O7 Cu2 100.70(17) . . . . ?
O6 Cu3 O6 Gd1 -131(100) 3_777 . . . ?
O6 Cu3 O6 Cu1 -26(100) 3_777 . . . ?
O6 Cu1 O2 Gd1 29.51(12) . . . . ?
O6 Cu1 O2 C2 165.9(3) . . . . ?
O6 Cu1 N1 C8 35.2(9) . . . . ?
O6 Cu1 N1 C9 -88.6(8) . . . . ?
O6 Cu1 O8 C20 -78.4(5) . . . . ?
O3 Cu2 O7 Gd1 -171.47(12) . . . . ?
O3 Cu2 O7 Cu3 79.57(17) . . . . ?
O3 Cu2 O4 Gd1 -101.6(5) . . . . ?
O3 Cu2 O4 C18 109.5(5) . . . . ?
O3 Cu2 O10 C22 125.5(4) . . . . ?
O3 Cu2 N2 C12 -134.3(3) . . . . ?
O3 Cu2 N2 C11 -9.3(3) . . . . ?
O3 Cu1 O6 Gd1 162.35(12) 3_777 . . . ?
O3 Cu1 O6 Cu3 55.70(19) 3_777 . . . ?
O3 Cu1 O2 Gd1 117.5(6) 3_777 . . . ?
O3 Cu1 O2 C2 -106.1(7) 3_777 . . . ?
O3 Cu1 N1 C8 143.1(3) 3_777 . . . ?
O3 Cu1 N1 C9 19.3(3) 3_777 . . . ?
O3 Cu1 O8 C20 -175.6(5) 3_777 . . . ?
O3 C10 C11 N2 -52.8(5) . . . . ?
O2 Gd1 Cu2 O7 76.9(2) . . . . ?
O2 Gd1 Cu2 O3 89.5(2) . . . . ?
O2 Gd1 Cu2 O4 -69.42(19) . . . . ?
O2 Gd1 Cu2 O10 -178.33(17) . . . . ?
O2 Gd1 Cu2 N2 -97.0(2) . . . . ?
O2 Gd1 Cu3 Gd1 -3(100) . . . 3_777 ?
O2 Gd1 Cu3 O7 -19.53(16) . . . 3_777 ?
O2 Gd1 Cu3 O7 160.47(16) . . . . ?
O2 Gd1 Cu3 O6 -29.16(16) . . . . ?
O2 Gd1 Cu3 O6 150.84(16) . . . 3_777 ?
O2 Gd1 Cu1 O6 -137.04(18) . . . . ?
O2 Gd1 Cu1 O3 -164.80(19) . . . 3_777 ?
O2 Gd1 Cu1 N1 28.46(19) . . . . ?
O2 Gd1 Cu1 O8 125.35(18) . . . . ?
O2 Gd1 O7 Cu2 -138.49(12) . . . . ?
O2 Gd1 O7 Cu3 -25.1(2) . . . . ?
O2 Gd1 O6 Cu3 148.35(17) . . . . ?
O2 Gd1 O6 Cu1 26.00(11) . . . . ?
O2 Gd1 O1 C1 175.4(4) . . . . ?
O2 Gd1 O1 C3 -14.4(3) . . . . ?
O2 Gd1 O4 Cu2 142.05(12) . . . . ?
O2 Gd1 O4 C18 -69.4(3) . . . . ?
O2 Gd1 O9 C20 -74.5(4) . . . . ?
O2 Gd1 O5 C17 145.9(3) . . . . ?
O2 Gd1 O5 C19 -37.1(4) . . . . ?
O2 Gd1 O11 C22 -167.9(4) . . . . ?
O2 Cu1 O6 Gd1 -28.75(12) . . . . ?
O2 Cu1 O6 Cu3 -135.39(19) . . . . ?
O2 Cu1 N1 C8 -25.9(3) . . . . ?
O2 Cu1 N1 C9 -149.8(3) . . . . ?
O2 Cu1 O8 C20 3.0(5) . . . . ?
O2 C2 C3 O1 -0.9(6) . . . . ?
O2 C2 C3 C4 -179.9(4) . . . . ?
O2 C2 C7 C8 0.1(7) . . . . ?
O2 C2 C7 C6 -179.6(4) . . . . ?
O1 Gd1 Cu2 O7 -121.76(19) . . . . ?
O1 Gd1 Cu2 O3 -109.16(18) . . . . ?
O1 Gd1 Cu2 O4 91.94(18) . . . . ?
O1 Gd1 Cu2 O10 -16.97(16) . . . . ?
O1 Gd1 Cu2 N2 64.3(2) . . . . ?
O1 Gd1 Cu3 Gd1 -49(100) . . . 3_777 ?
O1 Gd1 Cu3 O7 -65.9(2) . . . 3_777 ?
O1 Gd1 Cu3 O7 114.1(2) . . . . ?
O1 Gd1 Cu3 O6 104.4(2) . . . 3_777 ?
O1 Gd1 Cu3 O6 -75.6(2) . . . . ?
O1 Gd1 Cu1 O6 -163.42(15) . . . . ?
O1 Gd1 Cu1 O3 168.82(16) . . . 3_777 ?
O1 Gd1 Cu1 O2 -26.38(14) . . . . ?
O1 Gd1 Cu1 N1 2.08(17) . . . . ?
O1 Gd1 Cu1 O8 98.97(15) . . . . ?
O1 Gd1 O7 Cu2 115.90(19) . . . . ?
O1 Gd1 O7 Cu3 -130.74(17) . . . . ?
O1 Gd1 O6 Cu3 144.80(12) . . . . ?
O1 Gd1 O6 Cu1 22.4(2) . . . . ?
O1 Gd1 O2 Cu1 151.01(15) . . . . ?
O1 Gd1 O2 C2 14.5(3) . . . . ?
O1 Gd1 O4 Cu2 -129.17(12) . . . . ?
O1 Gd1 O4 C18 19.4(4) . . . . ?
O1 Gd1 O9 C20 -141.1(4) . . . . ?
O1 Gd1 O5 C17 -148.0(3) . . . . ?
O1 Gd1 O5 C19 29.0(4) . . . . ?
O1 Gd1 O11 C22 -176.8(5) . . . . ?
O1 C3 C4 C5 -179.1(4) . . . . ?
O4 Gd1 Cu2 O7 146.30(19) . . . . ?
O4 Gd1 Cu2 O3 158.90(18) . . . . ?
O4 Gd1 Cu2 O10 -108.91(16) . . . . ?
O4 Gd1 Cu2 N2 -27.6(2) . . . . ?
O4 Gd1 Cu3 Gd1 123(100) . . . 3_777 ?
O4 Gd1 Cu3 O7 105.99(16) . . . 3_777 ?
O4 Gd1 Cu3 O7 -74.01(16) . . . . ?
O4 Gd1 Cu3 O6 96.36(16) . . . . ?
O4 Gd1 Cu3 O6 -83.64(16) . . . 3_777 ?
O4 Gd1 Cu1 O6 -18.20(15) . . . . ?
O4 Gd1 Cu1 O3 -45.96(16) . . . 3_777 ?
O4 Gd1 Cu1 O2 118.84(14) . . . . ?
O4 Gd1 Cu1 N1 147.30(17) . . . . ?
O4 Gd1 Cu1 O8 -115.81(16) . . . . ?
O4 Gd1 O7 Cu2 -20.25(11) . . . . ?
O4 Gd1 O7 Cu3 93.12(15) . . . . ?
O4 Gd1 O6 Cu3 -74.55(13) . . . . ?
O4 Gd1 O6 Cu1 163.10(14) . . . . ?
O4 Gd1 O2 Cu1 -81.85(15) . . . . ?
O4 Gd1 O2 C2 141.7(3) . . . . ?
O4 Gd1 O1 C1 58.2(4) . . . . ?
O4 Gd1 O1 C3 -131.5(3) . . . . ?
O4 Gd1 O9 C20 64.0(5) . . . . ?
O4 Gd1 O5 C17 9.7(3) . . . . ?
O4 Gd1 O5 C19 -173.3(4) . . . . ?
O4 Gd1 O11 C22 46.0(5) . . . . ?
O4 Cu2 O7 Gd1 22.72(12) . . . . ?
O4 Cu2 O7 Cu3 -86.24(17) . . . . ?
O4 Cu2 O3 Cu1 10.0(6) . . . 3_777 ?
O4 Cu2 O3 C10 -117.8(5) . . . . ?
O4 Cu2 O10 C22 -52.5(4) . . . . ?
O4 Cu2 N2 C12 31.4(3) . . . . ?
O4 Cu2 N2 C11 156.4(3) . . . . ?
O9 Gd1 Cu2 O7 -23.76(16) . . . . ?
O9 Gd1 Cu2 O3 -11.16(16) . . . . ?
O9 Gd1 Cu2 O4 -170.06(15) . . . . ?
O9 Gd1 Cu2 O10 81.03(13) . . . . ?
O9 Gd1 Cu2 N2 162.33(18) . . . . ?
O9 Gd1 Cu3 Gd1 -80(100) . . . 3_777 ?
O9 Gd1 Cu3 O7 -97.07(17) . . . 3_777 ?
O9 Gd1 Cu3 O7 82.93(17) . . . . ?
O9 Gd1 Cu3 O6 -106.69(16) . . . . ?
O9 Gd1 Cu3 O6 73.31(16) . . . 3_777 ?
O9 Gd1 Cu1 O6 121.96(16) . . . . ?
O9 Gd1 Cu1 O3 94.21(16) . . . 3_777 ?
O9 Gd1 Cu1 O2 -101.00(15) . . . . ?
O9 Gd1 Cu1 N1 -72.53(18) . . . . ?
O9 Gd1 Cu1 O8 24.35(16) . . . . ?
O9 Gd1 O7 Cu2 156.99(15) . . . . ?
O9 Gd1 O7 Cu3 -89.65(15) . . . . ?
O9 Gd1 O6 Cu3 70.03(14) . . . . ?
O9 Gd1 O6 Cu1 -52.32(13) . . . . ?
O9 Gd1 O2 Cu1 68.71(13) . . . . ?
O9 Gd1 O2 C2 -67.8(3) . . . . ?
O9 Gd1 O1 C1 -101.2(4) . . . . ?
O9 Gd1 O1 C3 69.0(3) . . . . ?
O9 Gd1 O4 Cu2 15.8(2) . . . . ?
O9 Gd1 O4 C18 164.4(3) . . . . ?
O9 Gd1 O5 C17 -164.2(3) . . . . ?
O9 Gd1 O5 C19 12.8(5) . . . . ?
O9 Gd1 O11 C22 -98.0(5) . . . . ?
O9 C20 O8 Cu1 19.2(8) . . . . ?
O10 Cu2 O7 Gd1 -73.35(13) . . . . ?
O10 Cu2 O7 Cu3 177.69(16) . . . . ?
O10 Cu2 O3 Cu1 -161.93(16) . . . 3_777 ?
O10 Cu2 O3 C10 70.3(3) . . . . ?
O10 Cu2 O4 Gd1 70.29(13) . . . . ?
O10 Cu2 O4 C18 -78.5(3) . . . . ?
O10 Cu2 N2 C12 127.9(3) . . . . ?
O10 Cu2 N2 C11 -107.1(3) . . . . ?
O10 C22 O11 Gd1 -27.4(7) . . . . ?
O5 Gd1 Cu2 O7 164.53(15) . . . . ?
O5 Gd1 Cu2 O3 177.13(15) . . . . ?
O5 Gd1 Cu2 O4 18.23(15) . . . . ?
O5 Gd1 Cu2 O10 -90.68(12) . . . . ?
O5 Gd1 Cu2 N2 -9.38(17) . . . . ?
O5 Gd1 Cu3 Gd1 84(100) . . . 3_777 ?
O5 Gd1 Cu3 O7 67.55(17) . . . 3_777 ?
O5 Gd1 Cu3 O7 -112.45(17) . . . . ?
O5 Gd1 Cu3 O6 -122.07(17) . . . 3_777 ?
O5 Gd1 Cu3 O6 57.93(17) . . . . ?
O5 Gd1 Cu1 O6 -86.07(15) . . . . ?
O5 Gd1 Cu1 O3 -113.83(16) . . . 3_777 ?
O5 Gd1 Cu1 O2 50.97(14) . . . . ?
O5 Gd1 Cu1 N1 79.43(17) . . . . ?
O5 Gd1 Cu1 O8 176.32(15) . . . . ?
O5 Gd1 O7 Cu2 -20.16(19) . . . . ?
O5 Gd1 O7 Cu3 93.21(17) . . . . ?
O5 Gd1 O6 Cu3 -134.02(13) . . . . ?
O5 Gd1 O6 Cu1 103.63(13) . . . . ?
O5 Gd1 O2 Cu1 -131.76(12) . . . . ?
O5 Gd1 O2 C2 91.8(3) . . . . ?
O5 Gd1 O1 C1 86.1(4) . . . . ?
O5 Gd1 O1 C3 -103.7(3) . . . . ?
O5 Gd1 O4 Cu2 -159.62(16) . . . . ?
O5 Gd1 O4 C18 -11.1(3) . . . . ?
O5 Gd1 O9 C20 -125.2(4) . . . . ?
O5 Gd1 O11 C22 108.7(5) . . . . ?
O5 C17 C18 O4 -1.2(6) . . . . ?
O5 C17 C18 C13 -179.8(4) . . . . ?
O5 C17 C16 C15 179.6(4) . . . . ?
N1 Cu1 O6 Gd1 -90.8(8) . . . . ?
N1 Cu1 O6 Cu3 162.6(7) . . . . ?
N1 Cu1 O2 Gd1 -159.73(13) . . . . ?
N1 Cu1 O2 C2 -23.4(3) . . . . ?
N1 Cu1 O8 C20 99.1(5) . . . . ?
N1 C8 C7 C2 -55.5(6) . . . . ?
N1 C8 C7 C6 124.3(5) . . . . ?
N2 Cu2 O7 Gd1 70.9(19) . . . . ?
N2 Cu2 O7 Cu3 -38(2) . . . . ?
N2 Cu2 O3 Cu1 108.44(19) . . . 3_777 ?
N2 Cu2 O3 C10 -19.3(3) . . . . ?
N2 Cu2 O4 Gd1 160.70(14) . . . . ?
N2 Cu2 O4 C18 11.9(3) . . . . ?
N2 Cu2 O10 C22 -146.7(4) . . . . ?
N2 C12 C13 C18 51.4(6) . . . . ?
N2 C12 C13 C14 -132.3(4) . . . . ?
C12 N2 C11 C10 159.2(4) . . . . ?
C12 C13 C18 O4 -2.0(7) . . . . ?
C12 C13 C18 C17 176.5(4) . . . . ?
C12 C13 C14 C15 -175.2(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C21 C20 O8 Cu1 -157.4(4) . . . . ?
O8 Cu1 O6 Gd1 75.54(14) . . . . ?
O8 Cu1 O6 Cu3 -31.10(19) . . . . ?
O8 Cu1 O2 Gd1 -54.92(17) . . . . ?
O8 Cu1 O2 C2 81.4(3) . . . . ?
O8 Cu1 N1 C8 -130.7(3) . . . . ?
O8 Cu1 N1 C9 105.5(3) . . . . ?
C18 C17 O5 Gd1 -8.2(5) . . . . ?
C18 C17 O5 C19 174.5(4) . . . . ?
C18 C17 C16 C15 1.5(7) . . . . ?
C18 C13 C14 C15 1.1(7) . . . . ?
O11 Gd1 Cu2 O7 -104.33(16) . . . . ?
O11 Gd1 Cu2 O3 -91.73(16) . . . . ?
O11 Gd1 Cu2 O4 109.37(16) . . . . ?
O11 Gd1 Cu2 O10 0.46(12) . . . . ?
O11 Gd1 Cu2 N2 81.75(18) . . . . ?
O11 Gd1 Cu3 Gd1 -163(100) . . . 3_777 ?
O11 Gd1 Cu3 O7 -179.64(17) . . . 3_777 ?
O11 Gd1 Cu3 O7 0.36(17) . . . . ?
O11 Gd1 Cu3 O6 -9.26(17) . . . 3_777 ?
O11 Gd1 Cu3 O6 170.74(17) . . . . ?
O11 Gd1 Cu1 O6 121.1(2) . . . . ?
O11 Gd1 Cu1 O3 93.3(2) . . . 3_777 ?
O11 Gd1 Cu1 O2 -101.9(2) . . . . ?
O11 Gd1 Cu1 N1 -73.4(3) . . . . ?
O11 Gd1 Cu1 O8 23.5(2) . . . . ?
O11 Gd1 O7 Cu2 66.97(13) . . . . ?
O11 Gd1 O7 Cu3 -179.67(16) . . . . ?
O11 Gd1 O6 Cu3 -16.6(3) . . . . ?
O11 Gd1 O6 Cu1 -138.96(18) . . . . ?
O11 Gd1 O2 Cu1 141.45(15) . . . . ?
O11 Gd1 O2 C2 5.0(4) . . . . ?
O11 Gd1 O1 C1 -10.6(4) . . . . ?
O11 Gd1 O1 C3 159.6(3) . . . . ?
O11 Gd1 O4 Cu2 -63.00(13) . . . . ?
O11 Gd1 O4 C18 85.6(3) . . . . ?
O11 Gd1 O9 C20 141.5(4) . . . . ?
O11 Gd1 O5 C17 -72.0(3) . . . . ?
O11 Gd1 O5 C19 105.0(4) . . . . ?
C3 C2 C7 C8 -179.8(4) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C14 C13 C18 O4 -178.4(4) . . . . ?
C14 C13 C18 C17 0.2(6) . . . . ?
C8 N1 C9 C10 -167.5(4) . . . 3_777 ?
C11 N2 C12 C13 175.8(4) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C9 C10 C11 N2 -173.3(4) 3_777 . . . ?
C9 N1 C8 C7 -175.9(4) . . . . ?
C6 C5 C4 C3 -0.1(8) . . . . ?
C7 C2 C3 O1 179.0(4) . . . . ?
C7 C2 C3 C4 0.0(7) . . . . ?
C16 C17 O5 Gd1 173.6(3) . . . . ?
C16 C17 O5 C19 -3.7(6) . . . . ?
C16 C17 C18 O4 177.1(4) . . . . ?
C16 C17 C18 C13 -1.5(7) . . . . ?
C16 C15 C14 C13 -1.1(7) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C23 C22 O11 Gd1 152.5(4) . . . . ?

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

data_jl_3
_database_code_depnum_ccdc_archive 'CCDC 1481412'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H60 Cu5 N4 O22 Yb2, 2(N O3), 6(C2 H6 O)'
_chemical_formula_sum            'C58 H96 Cu5 N6 O34 Yb2'
_chemical_formula_weight         2085.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.964(5)
_cell_length_b                   16.269(6)
_cell_length_c                   19.079(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.362(6)
_cell_angle_gamma                90.00
_cell_volume                     3880(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.506
_cell_measurement_theta_min      2.214
_exptl_absorpt_coefficient_mu    3.817
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2086
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38476
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5491
_reflns_number_total             6847
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+14.1923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 C26-C27
 1.5 with sigma of 0.02
 C26-O16
 1.3 with sigma of 0.01
 O16-C27
 2.6 with sigma of 0.01
 C28-C29
 1.5 with sigma of 0.02
 C30-C31
 1.5 with sigma of 0.01
 C31-O18
 2.4 with sigma of 0.01
 H18-H31B
 2.4 with sigma of 0.01
3.a Riding coordinates:
 O17(H17)
3.b Ternary CH refined with riding coordinates:
 N2(H2), C10(H10), N1(H1)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C9(H9A,H9B), C12(H12A,H12B), C28(H28A,H28B),
 C26(H26A,H26B), C30(H30A,H30B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6A), C14(H14), C16(H16), C15(H15)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C29(H29A,H29B,
 H29C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C)
3.f Idealised tetrahedral OH refined as rotating group:
 O16(H16A), O18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Yb1 Yb 0.758731(18) 0.002003(15) 0.382215(13) 0.03299(9) Uani 1 d . . 1 . . .
Cu3 Cu 1.0000 0.0000 0.5000 0.0302(2) Uani 1 d . . 2 S T P
Cu1 Cu 0.85922(6) 0.15930(4) 0.48864(4) 0.03697(18) Uani 1 d . . 1 . . .
Cu2 Cu 1.07253(5) 0.14362(4) 0.63443(4) 0.03774(18) Uani 1 d . . 1 . . .
O7 O 1.1421(3) -0.0392(2) 0.5029(2) 0.0308(8) Uani 1 d . . 1 . . .
O6 O 1.0589(3) 0.0260(2) 0.6041(2) 0.0325(8) Uani 1 d . . 1 . . .
O4 O 1.2161(3) 0.1039(2) 0.6910(2) 0.0380(9) Uani 1 d . . 1 . . .
O2 O 0.8293(3) 0.1319(2) 0.3854(2) 0.0416(10) Uani 1 d . . 1 . . .
O3 O 0.9256(3) 0.1785(2) 0.5913(2) 0.0369(9) Uani 1 d . . 1 . . .
O11 O 0.7393(3) -0.1057(2) 0.4509(2) 0.0454(10) Uani 1 d . . 1 . . .
O1 O 0.7094(4) 0.0788(3) 0.2632(2) 0.0510(11) Uani 1 d . . 1 . . .
O9 O 0.6304(3) 0.0661(3) 0.4183(3) 0.0512(11) Uani 1 d . . 1 . . .
O8 O 0.6825(4) 0.1734(3) 0.4902(3) 0.0615(14) Uani 1 d . . 1 . . .
C18 C 1.2969(5) 0.1570(4) 0.7225(3) 0.0397(14) Uani 1 d . . 1 . . .
C3 C 0.7379(5) 0.1618(4) 0.2642(3) 0.0393(14) Uani 1 d . . 1 . . .
N2 N 1.0930(4) 0.2538(3) 0.6818(3) 0.0404(12) Uani 1 d . . 1 . . .
H2 H 1.1224 0.2877 0.6544 0.048 Uiso 1 calc . . 1 R . .
C10 C 0.9126(5) 0.2638(4) 0.6048(3) 0.0431(15) Uani 1 d . . 1 . . .
H10 H 0.8382 0.2732 0.6055 0.052 Uiso 1 calc . . 1 R . .
O12 O 0.7649(7) 0.0026(5) 0.6066(4) 0.108(3) Uani 1 d . . 1 . . .
N1 N 0.8683(4) 0.2799(3) 0.4736(3) 0.0452(13) Uani 1 d . . 1 . . .
H1 H 0.8014 0.3012 0.4661 0.054 Uiso 1 calc . . 1 R . .
C7 C 0.8340(5) 0.2700(4) 0.3390(4) 0.0431(15) Uani 1 d . . 1 . . .
C2 C 0.8007(4) 0.1883(4) 0.3315(3) 0.0366(13) Uani 1 d . . 1 . . .
C4 C 0.7086(5) 0.2145(4) 0.2048(4) 0.0515(17) Uani 1 d . . 1 . . .
H4 H 0.6673 0.1958 0.1601 0.062 Uiso 1 calc . . 1 R . .
C8 C 0.9071(6) 0.2999(4) 0.4097(4) 0.0516(17) Uani 1 d . . 1 . . .
H8A H 0.9772 0.2756 0.4159 0.062 Uiso 1 calc . . 1 R . .
H8B H 0.9148 0.3590 0.4072 0.062 Uiso 1 calc . . 1 R . .
C13 C 1.2767(5) 0.2304(4) 0.7548(4) 0.0489(16) Uani 1 d . . 1 . . .
C11 C 0.9843(5) 0.2846(4) 0.6787(4) 0.0507(17) Uani 1 d . . 1 . . .
H11A H 0.9860 0.3437 0.6861 0.061 Uiso 1 calc . . 1 R . .
H11B H 0.9578 0.2589 0.7164 0.061 Uiso 1 calc . . 1 R . .
C5 C 0.7424(6) 0.2957(4) 0.2137(4) 0.0569(19) Uani 1 d . . 1 . . .
H5 H 0.7246 0.3317 0.1745 0.068 Uiso 1 calc . . 1 R . .
C9 C 0.9350(5) 0.3133(4) 0.5428(4) 0.0497(16) Uani 1 d . . 1 . . .
H9A H 0.9178 0.3708 0.5475 0.060 Uiso 1 calc . . 1 R . .
H9B H 1.0101 0.3093 0.5441 0.060 Uiso 1 calc . . 1 R . .
C6 C 0.8021(6) 0.3233(4) 0.2802(4) 0.0546(18) Uani 1 d . . 1 . . .
H6A H 0.8214 0.3785 0.2860 0.065 Uiso 1 calc . . 1 R . .
C20 C 0.6154(5) 0.1192(4) 0.4623(4) 0.0467(16) Uani 1 d . . 1 . . .
C12 C 1.1642(5) 0.2529(4) 0.7564(3) 0.0494(16) Uani 1 d . . 1 . . .
H12A H 1.1381 0.2132 0.7856 0.059 Uiso 1 calc . . 1 R . .
H12B H 1.1643 0.3066 0.7785 0.059 Uiso 1 calc . . 1 R . .
C14 C 1.3621(6) 0.2827(5) 0.7860(4) 0.0596(19) Uani 1 d . . 1 . . .
H14 H 1.3498 0.3315 0.8077 0.072 Uiso 1 calc . . 1 R . .
N3 N 0.8146(7) -0.0169(4) 0.6684(4) 0.0689(19) Uani 1 d . . 1 . . .
O14 O 0.7702(7) -0.0243(5) 0.7162(4) 0.104(2) Uani 1 d . . 1 . . .
C23 C 0.7741(7) -0.2060(5) 0.5436(5) 0.079(3) Uani 1 d . . 1 . . .
H23A H 0.7406 -0.1712 0.5718 0.118 Uiso 1 calc . . 1 GR . .
H23B H 0.8359 -0.2317 0.5750 0.118 Uiso 1 calc . . 1 GR . .
H23C H 0.7244 -0.2475 0.5199 0.118 Uiso 1 calc . . 1 GR . .
O17 O 0.6550(6) 0.3363(5) 0.5151(4) 0.117(3) Uani 1 d . . 1 . . .
H17 H 0.6421 0.2869 0.5115 0.175 Uiso 1 d . . 1 R . .
C21 C 0.5107(6) 0.1183(6) 0.4818(5) 0.080(3) Uani 1 d . . 1 . . .
H21A H 0.4569 0.0935 0.4431 0.120 Uiso 1 calc . . 1 GR . .
H21B H 0.4900 0.1737 0.4892 0.120 Uiso 1 calc . . 1 GR . .
H21C H 0.5180 0.0873 0.5257 0.120 Uiso 1 calc . . 1 GR . .
O10 O 0.8958(5) -0.1652(4) 0.4800(3) 0.094(2) Uani 1 d . . 1 . . .
C22 C 0.8073(6) -0.1555(4) 0.4877(3) 0.0479(16) Uani 1 d . . 1 . . .
O13 O 0.9122(7) -0.0301(5) 0.6818(5) 0.119(3) Uani 1 d . . 1 . . .
C1 C 0.6533(9) 0.0472(6) 0.1930(4) 0.099(4) Uani 1 d . . 1 . . .
H1A H 0.6492 -0.0116 0.1953 0.149 Uiso 1 calc . . 1 GR . .
H1B H 0.6910 0.0624 0.1578 0.149 Uiso 1 calc . . 1 GR . .
H1C H 0.5824 0.0698 0.1790 0.149 Uiso 1 calc . . 1 GR . .
C29 C 0.4768(15) 0.3719(12) 0.4594(13) 0.209(9) Uani 1 d . . 1 D . .
H29A H 0.4376 0.3473 0.4144 0.314 Uiso 1 calc . . 1 GR . .
H29B H 0.4490 0.4259 0.4635 0.314 Uiso 1 calc . . 1 GR . .
H29C H 0.4694 0.3386 0.4993 0.314 Uiso 1 calc . . 1 GR . .
O5 O 1.4114(3) 0.0622(3) 0.6905(2) 0.0469(11) Uani 1 d . . 1 . . .
C17 C 1.4005(5) 0.1369(4) 0.7224(3) 0.0468(15) Uani 1 d . . 1 . . .
C16 C 1.4855(5) 0.1899(5) 0.7530(4) 0.0606(19) Uani 1 d . . 1 . . .
H16 H 1.5549 0.1766 0.7521 0.073 Uiso 1 calc . . 1 R . .
C15 C 1.4648(6) 0.2618(5) 0.7846(4) 0.068(2) Uani 1 d . . 1 . . .
H15 H 1.5211 0.2971 0.8053 0.081 Uiso 1 calc . . 1 R . .
C28 C 0.5838(14) 0.3775(13) 0.4607(13) 0.239(12) Uani 1 d . . 1 D . .
H28A H 0.5918 0.3573 0.4146 0.286 Uiso 1 calc . . 1 R . .
H28B H 0.6035 0.4351 0.4640 0.286 Uiso 1 calc . . 1 R . .
C19 C 1.5196(5) 0.0357(6) 0.6942(5) 0.078(3) Uani 1 d . . 1 . . .
H19A H 1.5177 -0.0175 0.6721 0.118 Uiso 1 calc . . 1 GR . .
H19B H 1.5602 0.0327 0.7442 0.118 Uiso 1 calc . . 1 GR . .
H19C H 1.5525 0.0744 0.6689 0.118 Uiso 1 calc . . 1 GR . .
O16 O 1.1580(10) 0.4161(8) 0.6310(8) 0.206(6) Uani 1 d . . 1 D . .
H16A H 1.1159 0.3937 0.5966 0.310 Uiso 1 calc . . 1 GR . .
C26 C 1.2451(15) 0.4374(12) 0.6122(10) 0.239(14) Uani 1 d . . 1 D . .
H26A H 1.2835 0.4726 0.6516 0.287 Uiso 1 calc . . 1 R . .
H26B H 1.2192 0.4736 0.5709 0.287 Uiso 1 calc . . 1 R . .
C27 C 1.3311(18) 0.389(2) 0.5928(17) 0.46(3) Uani 1 d . . 1 D . .
H27A H 1.3980 0.3982 0.6281 0.692 Uiso 1 calc . . 1 GR . .
H27B H 1.3368 0.4048 0.5456 0.692 Uiso 1 calc . . 1 GR . .
H27C H 1.3138 0.3311 0.5922 0.692 Uiso 1 calc . . 1 GR . .
H6 H 1.014(6) -0.001(4) 0.620(4) 0.04(2) Uiso 1 d . . 1 . . .
O18 O 0.9833(16) -0.0007(8) 0.8292(13) 0.318(12) Uani 1 d . . 1 D . .
H18 H 0.9444 0.0296 0.8452 0.477 Uiso 1 calc . . 1 DGR . .
C30 C 1.0717(17) 0.0453(14) 0.8186(13) 0.37(3) Uani 1 d . . 1 D . .
H30A H 1.0479 0.0989 0.7984 0.448 Uiso 1 calc . . 1 R . .
H30B H 1.1040 0.0167 0.7851 0.448 Uiso 1 calc . . 1 R . .
C31 C 1.1519(17) 0.0544(13) 0.8921(14) 0.286(15) Uani 1 d . . 1 D . .
H31A H 1.2026 0.0101 0.8992 0.429 Uiso 1 calc . . 1 GR . .
H31B H 1.1152 0.0532 0.9296 0.429 Uiso 1 calc . . 1 DGR . .
H31C H 1.1889 0.1059 0.8939 0.429 Uiso 1 calc . . 1 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
Yb1 Cu3 3.3331(10) . ?
Yb1 Cu1 3.3117(11) . ?
Yb1 Cu2 3.2965(11) 3_756 ?
Yb1 O7 2.309(4) 3_756 ?
Yb1 O6 2.354(4) 3_756 ?
Yb1 O4 2.295(4) 3_756 ?
Yb1 O2 2.298(4) . ?
Yb1 O11 2.242(4) . ?
Yb1 O1 2.520(4) . ?
Yb1 O9 2.222(4) . ?
Yb1 O5 2.501(4) 3_756 ?
Cu3 Yb1 3.3331(10) 3_756 ?
Cu3 O7 1.936(3) 3_756 ?
Cu3 O7 1.936(3) . ?
Cu3 O6 1.976(4) . ?
Cu3 O6 1.976(4) 3_756 ?
Cu3 O10 2.987(8) . ?
Cu1 O7 1.961(4) 3_756 ?
Cu1 O2 1.956(4) . ?
Cu1 O3 1.944(4) . ?
Cu1 O8 2.311(5) . ?
Cu1 N1 1.991(5) . ?
Cu2 Yb1 3.2965(11) 3_756 ?
Cu2 O6 1.993(4) . ?
Cu2 O4 1.995(4) . ?
Cu2 O3 1.948(4) . ?
Cu2 N2 1.993(5) . ?
Cu2 O10 2.353(6) 3_756 ?
O7 Yb1 2.309(4) 3_756 ?
O7 Cu1 1.961(4) 3_756 ?
O6 Yb1 2.354(4) 3_756 ?
O6 H6 0.84(7) . ?
O4 Yb1 2.295(4) 3_756 ?
O4 C18 1.369(7) . ?
O2 C2 1.353(7) . ?
O3 C10 1.430(7) . ?
O11 C22 1.264(8) . ?
O1 C3 1.399(7) . ?
O1 C1 1.440(9) . ?
O9 C20 1.256(8) . ?
O8 C20 1.254(8) . ?
C18 C13 1.400(9) . ?
C18 C17 1.383(9) . ?
C3 C2 1.396(8) . ?
C3 C4 1.391(9) . ?
N2 C11 1.483(8) . ?
N2 C12 1.478(8) . ?
C10 C11 1.507(9) . ?
C10 C9 1.522(9) . ?
O12 N3 1.226(10) . ?
N1 C8 1.471(8) . ?
N1 C9 1.478(8) . ?
C7 C2 1.392(8) . ?
C7 C8 1.509(10) . ?
C7 C6 1.392(9) . ?
C4 C5 1.389(10) . ?
C13 C12 1.511(9) . ?
C13 C14 1.398(9) . ?
C5 C6 1.374(10) . ?
C20 C21 1.499(10) . ?
C14 C15 1.381(10) . ?
N3 O14 1.206(9) . ?
N3 O13 1.241(10) . ?
C23 C22 1.498(9) . ?
O17 C28 1.368(19) . ?
O10 Cu2 2.353(6) 3_756 ?
O10 C22 1.205(9) . ?
C29 C28 1.384(16) . ?
O5 Yb1 2.501(4) 3_756 ?
O5 C17 1.384(8) . ?
O5 C19 1.451(8) . ?
C17 C16 1.398(9) . ?
C16 C15 1.374(11) . ?
O16 C26 1.320(9) . ?
C26 C27 1.493(17) . ?
O18 C30 1.43(2) . ?
C30 C31 1.516(10) . ?

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 Yb1 Cu3 56.477(17) . . ?
Cu2 Yb1 Cu3 61.95(2) 3_756 . ?
Cu2 Yb1 Cu1 116.82(3) 3_756 . ?
O7 Yb1 Cu3 34.44(9) 3_756 . ?
O7 Yb1 Cu1 35.49(9) 3_756 . ?
O7 Yb1 Cu2 93.60(9) 3_756 3_756 ?
O7 Yb1 O6 69.81(13) 3_756 3_756 ?
O7 Yb1 O1 132.05(14) 3_756 . ?
O7 Yb1 O5 145.42(14) 3_756 3_756 ?
O6 Yb1 Cu3 35.67(9) 3_756 . ?
O6 Yb1 Cu1 82.03(9) 3_756 . ?
O6 Yb1 Cu2 36.74(9) 3_756 3_756 ?
O6 Yb1 O1 101.74(15) 3_756 . ?
O6 Yb1 O5 133.85(13) 3_756 3_756 ?
O4 Yb1 Cu3 98.25(9) 3_756 . ?
O4 Yb1 Cu1 148.97(10) 3_756 . ?
O4 Yb1 Cu2 36.57(9) 3_756 3_756 ?
O4 Yb1 O7 129.88(13) 3_756 3_756 ?
O4 Yb1 O6 67.75(13) 3_756 3_756 ?
O4 Yb1 O2 125.93(14) 3_756 . ?
O4 Yb1 O1 82.35(15) 3_756 . ?
O4 Yb1 O5 66.16(13) 3_756 3_756 ?
O2 Yb1 Cu3 72.27(10) . . ?
O2 Yb1 Cu1 35.30(10) . . ?
O2 Yb1 Cu2 113.21(11) . 3_756 ?
O2 Yb1 O7 67.44(13) . 3_756 ?
O2 Yb1 O6 78.13(14) . 3_756 ?
O2 Yb1 O1 64.65(14) . . ?
O2 Yb1 O5 133.23(14) . 3_756 ?
O11 Yb1 Cu3 80.15(11) . . ?
O11 Yb1 Cu1 109.42(11) . . ?
O11 Yb1 Cu2 71.01(12) . 3_756 ?
O11 Yb1 O7 76.74(14) . 3_756 ?
O11 Yb1 O6 92.79(15) . 3_756 ?
O11 Yb1 O4 79.92(16) . 3_756 ?
O11 Yb1 O2 144.04(15) . . ?
O11 Yb1 O1 150.78(15) . . ?
O11 Yb1 O5 77.21(15) . 3_756 ?
O1 Yb1 Cu3 125.51(11) . . ?
O1 Yb1 Cu1 97.70(10) . . ?
O1 Yb1 Cu2 106.60(11) . 3_756 ?
O9 Yb1 Cu3 116.22(12) . . ?
O9 Yb1 Cu1 69.68(11) . . ?
O9 Yb1 Cu2 159.66(13) . 3_756 ?
O9 Yb1 O7 81.81(14) . 3_756 ?
O9 Yb1 O6 150.39(14) . 3_756 ?
O9 Yb1 O4 141.24(15) . 3_756 ?
O9 Yb1 O2 83.44(16) . . ?
O9 Yb1 O11 88.66(17) . . ?
O9 Yb1 O1 90.83(17) . . ?
O9 Yb1 O5 75.23(15) . 3_756 ?
O5 Yb1 Cu3 154.38(10) 3_756 . ?
O5 Yb1 Cu1 143.94(10) 3_756 . ?
O5 Yb1 Cu2 99.00(10) 3_756 3_756 ?
O5 Yb1 O1 74.43(15) 3_756 . ?
Yb1 Cu3 Yb1 180.0 . 3_756 ?
O7 Cu3 Yb1 137.58(11) . . ?
O7 Cu3 Yb1 42.42(11) 3_756 . ?
O7 Cu3 Yb1 137.58(11) 3_756 3_756 ?
O7 Cu3 Yb1 42.42(11) . 3_756 ?
O7 Cu3 O7 180.0(2) 3_756 . ?
O7 Cu3 O6 93.98(16) . 3_756 ?
O7 Cu3 O6 86.02(16) . . ?
O7 Cu3 O6 86.02(16) 3_756 3_756 ?
O7 Cu3 O6 93.98(16) 3_756 . ?
O7 Cu3 O10 95.85(15) . . ?
O7 Cu3 O10 84.15(15) 3_756 . ?
O6 Cu3 Yb1 44.00(12) 3_756 . ?
O6 Cu3 Yb1 136.00(12) 3_756 3_756 ?
O6 Cu3 Yb1 44.00(12) . 3_756 ?
O6 Cu3 Yb1 136.00(12) . . ?
O6 Cu3 O6 180.000(1) 3_756 . ?
O6 Cu3 O10 111.24(17) . . ?
O6 Cu3 O10 68.76(17) 3_756 . ?
O10 Cu3 Yb1 67.11(11) . . ?
O10 Cu3 Yb1 112.89(11) . 3_756 ?
O7 Cu1 Yb1 43.11(11) 3_756 . ?
O7 Cu1 O8 93.88(16) 3_756 . ?
O7 Cu1 N1 174.79(19) 3_756 . ?
O2 Cu1 Yb1 42.74(12) . . ?
O2 Cu1 O7 81.50(16) . 3_756 ?
O2 Cu1 O8 95.90(18) . . ?
O2 Cu1 N1 94.72(19) . . ?
O3 Cu1 Yb1 137.63(12) . . ?
O3 Cu1 O7 95.05(16) . 3_756 ?
O3 Cu1 O2 165.44(17) . . ?
O3 Cu1 O8 98.45(17) . . ?
O3 Cu1 N1 87.72(19) . . ?
O8 Cu1 Yb1 81.62(12) . . ?
N1 Cu1 Yb1 134.56(16) . . ?
N1 Cu1 O8 90.1(2) . . ?
O6 Cu2 Yb1 44.95(12) . 3_756 ?
O6 Cu2 O4 81.04(16) . . ?
O6 Cu2 N2 170.35(19) . . ?
O6 Cu2 O10 84.1(2) . 3_756 ?
O4 Cu2 Yb1 43.25(11) . 3_756 ?
O4 Cu2 O10 100.56(18) . 3_756 ?
O3 Cu2 Yb1 140.15(11) . 3_756 ?
O3 Cu2 O6 98.91(16) . . ?
O3 Cu2 O4 171.92(17) . . ?
O3 Cu2 N2 85.85(18) . . ?
O3 Cu2 O10 87.45(18) . 3_756 ?
N2 Cu2 Yb1 132.69(14) . 3_756 ?
N2 Cu2 O4 93.05(18) . . ?
N2 Cu2 O10 104.5(2) . 3_756 ?
O10 Cu2 Yb1 74.61(14) 3_756 3_756 ?
Cu3 O7 Yb1 103.14(16) . 3_756 ?
Cu3 O7 Cu1 107.57(17) . 3_756 ?
Cu1 O7 Yb1 101.41(15) 3_756 3_756 ?
Cu3 O6 Yb1 100.32(16) . 3_756 ?
Cu3 O6 Cu2 118.6(2) . . ?
Cu2 O6 Yb1 98.31(16) . 3_756 ?
H6 O6 Yb1 129(5) . 3_756 ?
H6 O6 Cu3 97(5) . . ?
H6 O6 Cu2 115(4) . . ?
Cu2 O4 Yb1 100.19(15) . 3_756 ?
C18 O4 Yb1 121.7(4) . 3_756 ?
C18 O4 Cu2 121.9(4) . . ?
Cu1 O2 Yb1 101.96(17) . . ?
C2 O2 Yb1 125.2(4) . . ?
C2 O2 Cu1 123.4(4) . . ?
Cu1 O3 Cu2 120.11(19) . . ?
C10 O3 Cu1 107.2(3) . . ?
C10 O3 Cu2 110.8(3) . . ?
C22 O11 Yb1 131.0(4) . . ?
C3 O1 Yb1 117.6(3) . . ?
C3 O1 C1 115.0(5) . . ?
C1 O1 Yb1 127.4(5) . . ?
C20 O9 Yb1 142.3(4) . . ?
C20 O8 Cu1 120.3(4) . . ?
O4 C18 C13 121.4(6) . . ?
O4 C18 C17 118.7(5) . . ?
C17 C18 C13 119.8(6) . . ?
C2 C3 O1 113.5(5) . . ?
C4 C3 O1 124.8(6) . . ?
C4 C3 C2 121.7(6) . . ?
C11 N2 Cu2 106.0(4) . . ?
C12 N2 Cu2 113.7(4) . . ?
C12 N2 C11 112.7(5) . . ?
O3 C10 C11 108.3(5) . . ?
O3 C10 C9 108.5(5) . . ?
C11 C10 C9 114.2(5) . . ?
C8 N1 Cu1 112.6(4) . . ?
C8 N1 C9 114.3(5) . . ?
C9 N1 Cu1 106.1(4) . . ?
C2 C7 C8 120.2(6) . . ?
C6 C7 C2 119.6(6) . . ?
C6 C7 C8 120.1(6) . . ?
O2 C2 C3 117.7(5) . . ?
O2 C2 C7 123.7(5) . . ?
C7 C2 C3 118.6(5) . . ?
C5 C4 C3 118.6(7) . . ?
N1 C8 C7 113.4(5) . . ?
C18 C13 C12 120.6(6) . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 C12 120.3(6) . . ?
N2 C11 C10 107.8(5) . . ?
C6 C5 C4 120.4(6) . . ?
N1 C9 C10 108.2(5) . . ?
C5 C6 C7 121.0(7) . . ?
O9 C20 C21 118.1(7) . . ?
O8 C20 O9 123.7(6) . . ?
O8 C20 C21 118.2(6) . . ?
N2 C12 C13 110.0(5) . . ?
C15 C14 C13 120.1(7) . . ?
O12 N3 O13 119.4(8) . . ?
O14 N3 O12 121.1(9) . . ?
O14 N3 O13 119.4(9) . . ?
Cu2 O10 Cu3 78.45(17) 3_756 . ?
C22 O10 Cu3 106.2(5) . . ?
C22 O10 Cu2 119.9(5) . 3_756 ?
O11 C22 C23 117.2(7) . . ?
O10 C22 O11 124.3(6) . . ?
O10 C22 C23 118.5(7) . . ?
C17 O5 Yb1 115.7(3) . 3_756 ?
C17 O5 C19 116.7(5) . . ?
C19 O5 Yb1 127.0(4) . 3_756 ?
C18 C17 O5 114.9(5) . . ?
C18 C17 C16 120.8(6) . . ?
O5 C17 C16 124.4(6) . . ?
C15 C16 C17 119.0(7) . . ?
C16 C15 C14 121.2(7) . . ?
O17 C28 C29 117(2) . . ?
O16 C26 C27 132.6(18) . . ?
O18 C30 C31 107.5(15) . . ?

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
Yb1 Cu3 O7 Yb1 180.0 . . . 3_756 ?
Yb1 Cu3 O7 Cu1 -73.3(2) . . . 3_756 ?
Yb1 Cu3 O7 Cu1 106.7(2) 3_756 . . 3_756 ?
Yb1 Cu3 O6 Yb1 180.0 . . . 3_756 ?
Yb1 Cu3 O6 Cu2 -74.5(3) . . . . ?
Yb1 Cu3 O6 Cu2 105.5(3) 3_756 . . . ?
Yb1 Cu3 O6 H6 48(4) . . . . ?
Yb1 Cu3 O6 H6 -132(4) 3_756 . . . ?
Yb1 Cu3 O10 Cu2 67.74(11) . . . 3_756 ?
Yb1 Cu3 O10 Cu2 -112.26(11) 3_756 . . 3_756 ?
Yb1 Cu3 O10 C22 -50.3(4) . . . . ?
Yb1 Cu3 O10 C22 129.7(4) 3_756 . . . ?
Yb1 Cu1 O2 C2 147.9(5) . . . . ?
Yb1 Cu1 O3 Cu2 74.6(3) . . . . ?
Yb1 Cu1 O3 C10 -157.8(3) . . . . ?
Yb1 Cu1 O8 C20 8.1(5) . . . . ?
Yb1 Cu1 N1 C8 -47.9(5) . . . . ?
Yb1 Cu1 N1 C9 -173.6(3) . . . . ?
Yb1 Cu2 O6 Cu3 -106.6(3) 3_756 . . . ?
Yb1 Cu2 O6 H6 140(5) 3_756 . . . ?
Yb1 Cu2 O4 C18 137.9(5) 3_756 . . . ?
Yb1 Cu2 O3 Cu1 -32.2(3) 3_756 . . . ?
Yb1 Cu2 O3 C10 -158.0(3) 3_756 . . . ?
Yb1 Cu2 N2 C11 -172.7(3) 3_756 . . . ?
Yb1 Cu2 N2 C12 -48.3(5) 3_756 . . . ?
Yb1 O4 C18 C13 167.0(5) 3_756 . . . ?
Yb1 O4 C18 C17 -13.1(7) 3_756 . . . ?
Yb1 O2 C2 C3 -11.9(7) . . . . ?
Yb1 O2 C2 C7 170.8(4) . . . . ?
Yb1 O11 C22 C23 163.4(5) . . . . ?
Yb1 O11 C22 O10 -17.3(11) . . . . ?
Yb1 O1 C3 C2 6.3(6) . . . . ?
Yb1 O1 C3 C4 -174.1(5) . . . . ?
Yb1 O9 C20 O8 22.5(12) . . . . ?
Yb1 O9 C20 C21 -158.4(6) . . . . ?
Yb1 O5 C17 C18 13.1(7) 3_756 . . . ?
Yb1 O5 C17 C16 -167.2(6) 3_756 . . . ?
Cu3 Yb1 Cu1 O7 -39.20(15) . . . 3_756 ?
Cu3 Yb1 Cu1 O2 107.67(18) . . . . ?
Cu3 Yb1 Cu1 O3 -50.73(17) . . . . ?
Cu3 Yb1 Cu1 O8 -144.12(15) . . . . ?
Cu3 Yb1 Cu1 N1 134.1(2) . . . . ?
Cu3 Yb1 O2 Cu1 -56.50(13) . . . . ?
Cu3 Yb1 O2 C2 156.4(4) . . . . ?
Cu3 Yb1 O11 C22 -27.5(5) . . . . ?
Cu3 Yb1 O1 C3 -49.8(4) . . . . ?
Cu3 Yb1 O1 C1 130.9(7) . . . . ?
Cu3 Yb1 O9 C20 21.4(8) . . . . ?
Cu3 O10 C22 O11 56.5(8) . . . . ?
Cu3 O10 C22 C23 -124.3(6) . . . . ?
Cu1 Yb1 Cu3 Yb1 149(100) . . . 3_756 ?
Cu1 Yb1 Cu3 O7 40.45(16) . . . 3_756 ?
Cu1 Yb1 Cu3 O7 -139.55(16) . . . . ?
Cu1 Yb1 Cu3 O6 50.40(17) . . . . ?
Cu1 Yb1 Cu3 O6 -129.60(17) . . . 3_756 ?
Cu1 Yb1 Cu3 O10 147.80(13) . . . . ?
Cu1 Yb1 O2 C2 -147.1(5) . . . . ?
Cu1 Yb1 O11 C22 -76.5(5) . . . . ?
Cu1 Yb1 O1 C3 4.2(4) . . . . ?
Cu1 Yb1 O1 C1 -175.1(7) . . . . ?
Cu1 Yb1 O9 C20 -11.6(7) . . . . ?
Cu1 O2 C2 C3 -152.3(4) . . . . ?
Cu1 O2 C2 C7 30.4(7) . . . . ?
Cu1 O3 C10 C11 -167.1(4) . . . . ?
Cu1 O3 C10 C9 -42.6(5) . . . . ?
Cu1 O8 C20 O9 -17.4(9) . . . . ?
Cu1 O8 C20 C21 163.5(6) . . . . ?
Cu1 N1 C8 C7 62.7(6) . . . . ?
Cu1 N1 C9 C10 -34.5(5) . . . . ?
Cu2 Yb1 Cu3 Yb1 -46(100) 3_756 . . 3_756 ?
Cu2 Yb1 Cu3 O7 -154.52(16) 3_756 . . 3_756 ?
Cu2 Yb1 Cu3 O7 25.48(16) 3_756 . . . ?
Cu2 Yb1 Cu3 O6 -144.57(17) 3_756 . . . ?
Cu2 Yb1 Cu3 O6 35.43(17) 3_756 . . 3_756 ?
Cu2 Yb1 Cu3 O10 -47.17(13) 3_756 . . . ?
Cu2 Yb1 Cu1 O7 -53.99(15) 3_756 . . 3_756 ?
Cu2 Yb1 Cu1 O2 92.88(18) 3_756 . . . ?
Cu2 Yb1 Cu1 O3 -65.53(17) 3_756 . . . ?
Cu2 Yb1 Cu1 O8 -158.91(14) 3_756 . . . ?
Cu2 Yb1 Cu1 N1 119.3(2) 3_756 . . . ?
Cu2 Yb1 O2 Cu1 -104.11(15) 3_756 . . . ?
Cu2 Yb1 O2 C2 108.8(4) 3_756 . . . ?
Cu2 Yb1 O11 C22 36.1(5) 3_756 . . . ?
Cu2 Yb1 O1 C3 -116.8(4) 3_756 . . . ?
Cu2 Yb1 O1 C1 63.9(7) 3_756 . . . ?
Cu2 Yb1 O9 C20 101.1(7) 3_756 . . . ?
Cu2 O4 C18 C13 38.0(7) . . . . ?
Cu2 O4 C18 C17 -142.2(5) . . . . ?
Cu2 O3 C10 C11 -34.3(6) . . . . ?
Cu2 O3 C10 C9 90.2(5) . . . . ?
Cu2 N2 C11 C10 -41.5(6) . . . . ?
Cu2 N2 C12 C13 66.0(6) . . . . ?
Cu2 O10 C22 O11 -29.4(11) 3_756 . . . ?
Cu2 O10 C22 C23 149.9(6) 3_756 . . . ?
O7 Yb1 Cu3 Yb1 109(100) 3_756 . . 3_756 ?
O7 Yb1 Cu3 O7 180.0 3_756 . . . ?
O7 Yb1 Cu3 O6 9.9(2) 3_756 . . . ?
O7 Yb1 Cu3 O6 -170.1(2) 3_756 . . 3_756 ?
O7 Yb1 Cu3 O10 107.4(2) 3_756 . . . ?
O7 Yb1 Cu1 O2 146.9(2) 3_756 . . . ?
O7 Yb1 Cu1 O3 -11.5(2) 3_756 . . . ?
O7 Yb1 Cu1 O8 -104.9(2) 3_756 . . . ?
O7 Yb1 Cu1 N1 173.3(3) 3_756 . . . ?
O7 Yb1 O2 Cu1 -20.09(14) 3_756 . . . ?
O7 Yb1 O2 C2 -167.2(4) 3_756 . . . ?
O7 Yb1 O11 C22 -62.5(5) 3_756 . . . ?
O7 Yb1 O1 C3 -5.9(5) 3_756 . . . ?
O7 Yb1 O1 C1 174.8(7) 3_756 . . . ?
O7 Yb1 O9 C20 23.0(7) 3_756 . . . ?
O7 Cu3 O7 Yb1 -110(17) 3_756 . . 3_756 ?
O7 Cu3 O7 Cu1 -4(17) 3_756 . . 3_756 ?
O7 Cu3 O6 Yb1 -173.29(16) 3_756 . . 3_756 ?
O7 Cu3 O6 Yb1 6.71(16) . . . 3_756 ?
O7 Cu3 O6 Cu2 -67.8(2) 3_756 . . . ?
O7 Cu3 O6 Cu2 112.2(2) . . . . ?
O7 Cu3 O6 H6 -125(4) . . . . ?
O7 Cu3 O6 H6 55(4) 3_756 . . . ?
O7 Cu3 O10 Cu2 108.07(16) 3_756 . . 3_756 ?
O7 Cu3 O10 Cu2 -71.93(16) . . . 3_756 ?
O7 Cu3 O10 C22 -10.0(5) 3_756 . . . ?
O7 Cu3 O10 C22 170.0(5) . . . . ?
O7 Cu1 O2 Yb1 22.19(16) 3_756 . . . ?
O7 Cu1 O2 C2 170.0(4) 3_756 . . . ?
O7 Cu1 O3 Cu2 66.7(2) 3_756 . . . ?
O7 Cu1 O3 C10 -165.7(3) 3_756 . . . ?
O7 Cu1 O8 C20 -33.4(5) 3_756 . . . ?
O7 Cu1 N1 C8 13(2) 3_756 . . . ?
O7 Cu1 N1 C9 -113(2) 3_756 . . . ?
O6 Yb1 Cu3 Yb1 -81(100) 3_756 . . 3_756 ?
O6 Yb1 Cu3 O7 170.1(2) 3_756 . . 3_756 ?
O6 Yb1 Cu3 O7 -9.9(2) 3_756 . . . ?
O6 Yb1 Cu3 O6 180.0 3_756 . . . ?
O6 Yb1 Cu3 O10 -82.6(2) 3_756 . . . ?
O6 Yb1 Cu1 O7 -66.18(18) 3_756 . . 3_756 ?
O6 Yb1 Cu1 O2 80.7(2) 3_756 . . . ?
O6 Yb1 Cu1 O3 -77.7(2) 3_756 . . . ?
O6 Yb1 Cu1 O8 -171.10(18) 3_756 . . . ?
O6 Yb1 Cu1 N1 107.1(2) 3_756 . . . ?
O6 Yb1 O2 Cu1 -92.96(18) 3_756 . . . ?
O6 Yb1 O2 C2 120.0(4) 3_756 . . . ?
O6 Yb1 O11 C22 6.0(5) 3_756 . . . ?
O6 Yb1 O1 C3 -79.2(4) 3_756 . . . ?
O6 Yb1 O1 C1 101.5(7) 3_756 . . . ?
O6 Yb1 O9 C20 6.4(9) 3_756 . . . ?
O6 Cu3 O7 Yb1 -6.91(16) . . . 3_756 ?
O6 Cu3 O7 Yb1 173.09(16) 3_756 . . 3_756 ?
O6 Cu3 O7 Cu1 -80.23(19) 3_756 . . 3_756 ?
O6 Cu3 O7 Cu1 99.77(19) . . . 3_756 ?
O6 Cu3 O6 Yb1 110(100) 3_756 . . 3_756 ?
O6 Cu3 O6 Cu2 -145(100) 3_756 . . . ?
O6 Cu3 O6 H6 -22(100) 3_756 . . . ?
O6 Cu3 O10 Cu2 20.09(15) 3_756 . . 3_756 ?
O6 Cu3 O10 Cu2 -159.91(15) . . . 3_756 ?
O6 Cu3 O10 C22 82.0(5) . . . . ?
O6 Cu3 O10 C22 -98.0(5) 3_756 . . . ?
O6 Cu2 O4 Yb1 28.58(16) . . . 3_756 ?
O6 Cu2 O4 C18 166.4(4) . . . . ?
O6 Cu2 O3 Cu1 -53.7(2) . . . . ?
O6 Cu2 O3 C10 -179.6(4) . . . . ?
O6 Cu2 N2 C11 -101.3(11) . . . . ?
O6 Cu2 N2 C12 23.1(13) . . . . ?
O4 Yb1 Cu3 Yb1 -50(100) 3_756 . . 3_756 ?
O4 Yb1 Cu3 O7 -159.07(19) 3_756 . . 3_756 ?
O4 Yb1 Cu3 O7 20.93(19) 3_756 . . . ?
O4 Yb1 Cu3 O6 -149.1(2) 3_756 . . . ?
O4 Yb1 Cu3 O6 30.9(2) 3_756 . . 3_756 ?
O4 Yb1 Cu3 O10 -51.72(16) 3_756 . . . ?
O4 Yb1 Cu1 O7 -79.1(2) 3_756 . . 3_756 ?
O4 Yb1 Cu1 O2 67.8(3) 3_756 . . . ?
O4 Yb1 Cu1 O3 -90.6(3) 3_756 . . . ?
O4 Yb1 Cu1 O8 176.0(2) 3_756 . . . ?
O4 Yb1 Cu1 N1 94.2(3) 3_756 . . . ?
O4 Yb1 O2 Cu1 -143.89(15) 3_756 . . . ?
O4 Yb1 O2 C2 69.0(5) 3_756 . . . ?
O4 Yb1 O11 C22 72.8(5) 3_756 . . . ?
O4 Yb1 O1 C3 -144.5(4) 3_756 . . . ?
O4 Yb1 O1 C1 36.2(7) 3_756 . . . ?
O4 Yb1 O9 C20 171.8(6) 3_756 . . . ?
O4 Cu2 O6 Yb1 -27.64(16) . . . 3_756 ?
O4 Cu2 O6 Cu3 -134.3(2) . . . . ?
O4 Cu2 O6 H6 112(5) . . . . ?
O4 Cu2 O3 Cu1 -142.8(10) . . . . ?
O4 Cu2 O3 C10 91.4(12) . . . . ?
O4 Cu2 N2 C11 -153.2(4) . . . . ?
O4 Cu2 N2 C12 -28.9(4) . . . . ?
O4 C18 C13 C12 0.7(9) . . . . ?
O4 C18 C13 C14 -179.7(6) . . . . ?
O4 C18 C17 O5 -1.2(8) . . . . ?
O4 C18 C17 C16 179.1(6) . . . . ?
O2 Yb1 Cu3 Yb1 -176(100) . . . 3_756 ?
O2 Yb1 Cu3 O7 -104.24(19) . . . . ?
O2 Yb1 Cu3 O7 75.76(19) . . . 3_756 ?
O2 Yb1 Cu3 O6 85.7(2) . . . . ?
O2 Yb1 Cu3 O6 -94.3(2) . . . 3_756 ?
O2 Yb1 Cu3 O10 -176.89(16) . . . . ?
O2 Yb1 Cu1 O7 -146.9(2) . . . 3_756 ?
O2 Yb1 Cu1 O3 -158.4(2) . . . . ?
O2 Yb1 Cu1 O8 108.2(2) . . . . ?
O2 Yb1 Cu1 N1 26.4(3) . . . . ?
O2 Yb1 O11 C22 -67.5(6) . . . . ?
O2 Yb1 O1 C3 -8.6(4) . . . . ?
O2 Yb1 O1 C1 172.2(8) . . . . ?
O2 Yb1 O9 C20 -45.1(7) . . . . ?
O2 Cu1 O3 Cu2 -8.8(8) . . . . ?
O2 Cu1 O3 C10 118.7(7) . . . . ?
O2 Cu1 O8 C20 48.5(5) . . . . ?
O2 Cu1 N1 C8 -30.3(4) . . . . ?
O2 Cu1 N1 C9 -156.0(4) . . . . ?
O3 Cu1 O2 Yb1 99.4(7) . . . . ?
O3 Cu1 O2 C2 -112.7(7) . . . . ?
O3 Cu1 O8 C20 -129.1(5) . . . . ?
O3 Cu1 N1 C8 135.3(4) . . . . ?
O3 Cu1 N1 C9 9.6(4) . . . . ?
O3 Cu2 O6 Yb1 160.53(16) . . . 3_756 ?
O3 Cu2 O6 Cu3 53.9(2) . . . . ?
O3 Cu2 O6 H6 -60(5) . . . . ?
O3 Cu2 O4 Yb1 118.9(11) . . . 3_756 ?
O3 Cu2 O4 C18 -103.2(12) . . . . ?
O3 Cu2 N2 C11 18.7(4) . . . . ?
O3 Cu2 N2 C12 143.1(4) . . . . ?
O3 C10 C11 N2 50.6(7) . . . . ?
O3 C10 C9 N1 52.4(6) . . . . ?
O11 Yb1 Cu3 Yb1 28(100) . . . 3_756 ?
O11 Yb1 Cu3 O7 99.1(2) . . . . ?
O11 Yb1 Cu3 O7 -80.9(2) . . . 3_756 ?
O11 Yb1 Cu3 O6 -70.9(2) . . . . ?
O11 Yb1 Cu3 O6 109.1(2) . . . 3_756 ?
O11 Yb1 Cu3 O10 26.47(17) . . . . ?
O11 Yb1 Cu1 O7 23.98(19) . . . 3_756 ?
O11 Yb1 Cu1 O2 170.9(2) . . . . ?
O11 Yb1 Cu1 O3 12.4(2) . . . . ?
O11 Yb1 Cu1 O8 -80.93(19) . . . . ?
O11 Yb1 Cu1 N1 -162.7(2) . . . . ?
O11 Yb1 O2 Cu1 -14.8(3) . . . . ?
O11 Yb1 O2 C2 -161.9(4) . . . . ?
O11 Yb1 O1 C3 162.5(4) . . . . ?
O11 Yb1 O1 C1 -16.7(9) . . . . ?
O11 Yb1 O9 C20 99.7(7) . . . . ?
O1 Yb1 Cu3 Yb1 -137(100) . . . 3_756 ?
O1 Yb1 Cu3 O7 114.5(2) . . . 3_756 ?
O1 Yb1 Cu3 O7 -65.5(2) . . . . ?
O1 Yb1 Cu3 O6 -55.6(2) . . . 3_756 ?
O1 Yb1 Cu3 O6 124.4(2) . . . . ?
O1 Yb1 Cu3 O10 -138.17(18) . . . . ?
O1 Yb1 Cu1 O7 -167.04(19) . . . 3_756 ?
O1 Yb1 Cu1 O2 -20.2(2) . . . . ?
O1 Yb1 Cu1 O3 -178.6(2) . . . . ?
O1 Yb1 Cu1 O8 88.05(18) . . . . ?
O1 Yb1 Cu1 N1 6.3(2) . . . . ?
O1 Yb1 O2 Cu1 157.8(2) . . . . ?
O1 Yb1 O2 C2 10.7(4) . . . . ?
O1 Yb1 O11 C22 126.3(5) . . . . ?
O1 Yb1 O9 C20 -109.5(7) . . . . ?
O1 C3 C2 O2 2.5(7) . . . . ?
O1 C3 C2 C7 179.9(5) . . . . ?
O1 C3 C4 C5 179.8(6) . . . . ?
O9 Yb1 Cu3 Yb1 111(100) . . . 3_756 ?
O9 Yb1 Cu3 O7 -177.3(2) . . . . ?
O9 Yb1 Cu3 O7 2.7(2) . . . 3_756 ?
O9 Yb1 Cu3 O6 12.6(2) . . . . ?
O9 Yb1 Cu3 O6 -167.4(2) . . . 3_756 ?
O9 Yb1 Cu3 O10 110.04(19) . . . . ?
O9 Yb1 Cu1 O7 104.9(2) . . . 3_756 ?
O9 Yb1 Cu1 O2 -108.2(2) . . . . ?
O9 Yb1 Cu1 O3 93.4(2) . . . . ?
O9 Yb1 Cu1 O8 0.0(2) . . . . ?
O9 Yb1 Cu1 N1 -81.7(3) . . . . ?
O9 Yb1 O2 Cu1 63.74(19) . . . . ?
O9 Yb1 O2 C2 -83.3(4) . . . . ?
O9 Yb1 O11 C22 -144.4(5) . . . . ?
O9 Yb1 O1 C3 73.8(4) . . . . ?
O9 Yb1 O1 C1 -105.5(7) . . . . ?
O8 Cu1 O2 Yb1 -70.87(19) . . . . ?
O8 Cu1 O2 C2 77.0(4) . . . . ?
O8 Cu1 O3 Cu2 161.4(2) . . . . ?
O8 Cu1 O3 C10 -71.0(4) . . . . ?
O8 Cu1 N1 C8 -126.2(4) . . . . ?
O8 Cu1 N1 C9 108.1(4) . . . . ?
C18 C13 C12 N2 -56.5(8) . . . . ?
C18 C13 C14 C15 0.2(11) . . . . ?
C18 C17 C16 C15 1.1(11) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
N2 Cu2 O6 Yb1 -80.4(11) . . . 3_756 ?
N2 Cu2 O6 Cu3 173.0(10) . . . . ?
N2 Cu2 O6 H6 59(5) . . . . ?
N2 Cu2 O4 Yb1 -159.10(19) . . . 3_756 ?
N2 Cu2 O4 C18 -21.2(4) . . . . ?
N2 Cu2 O3 Cu1 134.7(3) . . . . ?
N2 Cu2 O3 C10 8.8(4) . . . . ?
N1 Cu1 O2 Yb1 -161.43(19) . . . . ?
N1 Cu1 O2 C2 -13.6(4) . . . . ?
N1 Cu1 O3 Cu2 -108.8(2) . . . . ?
N1 Cu1 O3 C10 18.7(4) . . . . ?
N1 Cu1 O8 C20 143.2(5) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C2 C7 C8 N1 -51.7(8) . . . . ?
C2 C7 C6 C5 -3.2(10) . . . . ?
C4 C3 C2 O2 -177.1(5) . . . . ?
C4 C3 C2 C7 0.3(9) . . . . ?
C4 C5 C6 C7 3.0(10) . . . . ?
C8 N1 C9 C10 -159.2(5) . . . . ?
C8 C7 C2 O2 0.7(9) . . . . ?
C8 C7 C2 C3 -176.6(5) . . . . ?
C8 C7 C6 C5 174.9(6) . . . . ?
C13 C18 C17 O5 178.6(6) . . . . ?
C13 C18 C17 C16 -1.1(10) . . . . ?
C13 C14 C15 C16 -0.2(13) . . . . ?
C11 N2 C12 C13 -173.4(5) . . . . ?
C11 C10 C9 N1 173.4(5) . . . . ?
C9 C10 C11 N2 -70.4(7) . . . . ?
C9 N1 C8 C7 -176.2(5) . . . . ?
C6 C7 C2 O2 178.9(6) . . . . ?
C6 C7 C2 C3 1.6(9) . . . . ?
C6 C7 C8 N1 130.1(6) . . . . ?
C12 N2 C11 C10 -166.4(5) . . . . ?
C12 C13 C14 C15 179.8(7) . . . . ?
C14 C13 C12 N2 124.0(7) . . . . ?
O10 Cu3 O7 Yb1 -117.88(16) . . . 3_756 ?
O10 Cu3 O7 Cu1 -11.2(2) . . . 3_756 ?
O10 Cu3 O6 Yb1 101.44(17) . . . 3_756 ?
O10 Cu3 O6 Cu2 -153.1(2) . . . . ?
O10 Cu3 O6 H6 -30(4) . . . . ?
O10 Cu2 O6 Yb1 74.05(19) 3_756 . . 3_756 ?
O10 Cu2 O6 Cu3 -32.6(2) 3_756 . . . ?
O10 Cu2 O6 H6 -146(5) 3_756 . . . ?
O10 Cu2 O4 Yb1 -53.7(2) 3_756 . . 3_756 ?
O10 Cu2 O4 C18 84.2(4) 3_756 . . . ?
O10 Cu2 O3 Cu1 29.9(3) 3_756 . . . ?
O10 Cu2 O3 C10 -95.9(4) 3_756 . . . ?
O10 Cu2 N2 C11 105.0(4) 3_756 . . . ?
O10 Cu2 N2 C12 -130.6(4) 3_756 . . . ?
C1 O1 C3 C2 -174.3(7) . . . . ?
C1 O1 C3 C4 5.3(10) . . . . ?
O5 Yb1 Cu3 Yb1 0(100) 3_756 . . 3_756 ?
O5 Yb1 Cu3 O7 71.0(3) 3_756 . . . ?
O5 Yb1 Cu3 O7 -109.0(3) 3_756 . . 3_756 ?
O5 Yb1 Cu3 O6 80.9(3) 3_756 . . 3_756 ?
O5 Yb1 Cu3 O6 -99.1(3) 3_756 . . . ?
O5 Yb1 Cu3 O10 -1.7(3) 3_756 . . . ?
O5 Yb1 Cu1 O7 118.9(2) 3_756 . . 3_756 ?
O5 Yb1 Cu1 O2 -94.2(3) 3_756 . . . ?
O5 Yb1 Cu1 O3 107.4(2) 3_756 . . . ?
O5 Yb1 Cu1 O8 14.0(2) 3_756 . . . ?
O5 Yb1 Cu1 N1 -67.8(3) 3_756 . . . ?
O5 Yb1 O2 Cu1 126.33(18) 3_756 . . . ?
O5 Yb1 O2 C2 -20.7(5) 3_756 . . . ?
O5 Yb1 O11 C22 140.5(5) 3_756 . . . ?
O5 Yb1 O1 C3 148.2(4) 3_756 . . . ?
O5 Yb1 O1 C1 -31.1(7) 3_756 . . . ?
O5 Yb1 O9 C20 176.9(8) 3_756 . . . ?
O5 C17 C16 C15 -178.6(7) . . . . ?
C17 C18 C13 C12 -179.1(6) . . . . ?
C17 C18 C13 C14 0.5(10) . . . . ?
C17 C16 C15 C14 -0.4(13) . . . . ?
C19 O5 C17 C18 -175.3(7) . . . . ?
C19 O5 C17 C16 4.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
