# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1478851'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu N2 O24 Sm2'
_chemical_formula_weight         1070.72

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4396(12)
_cell_length_b                   9.0583(18)
_cell_length_c                   13.442(3)
_cell_angle_alpha                89.677(4)
_cell_angle_beta                 85.919(4)
_cell_angle_gamma                89.345(3)
_cell_volume                     782.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2615
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.26

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             521
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5567
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.26
_reflns_number_total             3839
_reflns_number_gt                3355
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.7486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3839
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm -0.61176(4) 0.66704(3) 0.103228(18) 0.01583(8) Uani 1 1 d . . .
Cu1 Cu 0.0000 1.0000 0.5000 0.0260(2) Uani 1 2 d S . .
N1 N -0.2270(6) 0.8568(5) 0.5206(3) 0.0200(8) Uani 1 1 d . . .
O1W O -0.9281(6) 0.7951(4) 0.1735(3) 0.0289(8) Uani 1 1 d . . .
H1WA H -0.9858 0.8533 0.2168 0.035 Uiso 1 1 d R . .
H1WB H -1.0175 0.7753 0.1321 0.035 Uiso 1 1 d R . .
O1 O -0.1485(5) 1.0617(4) 0.3854(3) 0.0259(8) Uani 1 1 d . . .
C1 C -0.3586(7) 0.8619(5) 0.4463(3) 0.0182(9) Uani 1 1 d . . .
O2W O -0.2861(6) 0.5599(5) 0.1561(3) 0.0355(10) Uani 1 1 d . . .
H2WA H -0.3161 0.5150 0.2108 0.043 Uiso 1 1 d R . .
H2WB H -0.2180 0.5002 0.1173 0.043 Uiso 1 1 d R . .
C2 C -0.5265(7) 0.7681(5) 0.4442(3) 0.0197(9) Uani 1 1 d . . .
O2 O -0.4273(6) 1.0070(4) 0.3036(3) 0.0270(8) Uani 1 1 d . . .
O3W O -0.3983(6) 0.8839(4) 0.1246(3) 0.0316(9) Uani 1 1 d . . .
H3WA H -0.4280 0.9145 0.1836 0.038 Uiso 1 1 d R . .
H3WB H -0.3802 0.9591 0.0870 0.038 Uiso 1 1 d R . .
O3 O -0.8478(6) 0.8058(5) 0.3708(3) 0.0339(9) Uani 1 1 d . . .
C3 C -0.5657(8) 0.6724(6) 0.5250(4) 0.0252(11) Uani 1 1 d . . .
H3A H -0.6822 0.6123 0.5282 0.030 Uiso 1 1 calc R . .
O4 O -0.5838(5) 0.7016(4) 0.2798(3) 0.0245(8) Uani 1 1 d . . .
C4 C -0.4290(9) 0.6676(6) 0.6007(4) 0.0292(12) Uani 1 1 d . . .
H4A H -0.4520 0.6034 0.6545 0.035 Uiso 1 1 calc R . .
O4W O -0.9024(7) 0.4667(5) 0.6619(3) 0.0433(11) Uani 1 1 d . . .
H4WA H -0.9816 0.5407 0.6534 0.052 Uiso 1 1 d R . .
H4WB H -0.9681 0.3896 0.6479 0.052 Uiso 1 1 d R . .
O5 O -0.7011(6) 0.8578(4) -0.0263(3) 0.0258(8) Uani 1 1 d . . .
C5 C -0.2597(8) 0.7587(6) 0.5949(4) 0.0253(11) Uani 1 1 d . . .
H5A H -0.1651 0.7523 0.6440 0.030 Uiso 1 1 calc R . .
O6 O -0.8779(5) 0.6510(4) -0.0199(3) 0.0226(7) Uani 1 1 d . . .
C6 C -0.3091(7) 0.9851(5) 0.3713(4) 0.0190(9) Uani 1 1 d . . .
O7 O -1.3874(5) 0.6067(4) -0.0457(2) 0.0222(7) Uani 1 1 d . . .
C7 C -0.6618(7) 0.7605(5) 0.3570(4) 0.0199(9) Uani 1 1 d . . .
O8 O -1.1965(6) 0.5497(4) -0.1808(3) 0.0252(8) Uani 1 1 d . . .
C8 C -0.8382(7) 0.7759(5) -0.0600(3) 0.0184(9) Uani 1 1 d . . .
C9 C -0.9579(7) 0.8248(5) -0.1474(4) 0.0233(10) Uani 1 1 d . . .
H9A H -0.9093 0.7685 -0.2058 0.028 Uiso 1 1 calc R . .
H9B H -0.9302 0.9281 -0.1614 0.028 Uiso 1 1 calc R . .
C10 C -1.1942(7) 0.8039(5) -0.1277(4) 0.0207(10) Uani 1 1 d . . .
H10A H -1.2403 0.8561 -0.0671 0.025 Uiso 1 1 calc R . .
H10B H -1.2638 0.8489 -0.1821 0.025 Uiso 1 1 calc R . .
C11 C -1.2604(7) 0.6461(5) -0.1172(4) 0.0185(9) Uani 1 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
Sm1 O4 2.416(3) . ?
Sm1 O3W 2.440(4) . ?
Sm1 O7 2.444(3) 1_655 ?
Sm1 O2W 2.450(4) . ?
Sm1 O1W 2.465(4) . ?
Sm1 O6 2.472(3) . ?
Sm1 O8 2.513(4) 2_365 ?
Sm1 O5 2.537(3) . ?
Sm1 O7 2.602(3) 2_365 ?
Sm1 C8 2.883(5) . ?
Sm1 C11 2.964(5) 2_365 ?
Cu1 O1 1.946(3) 2_576 ?
Cu1 O1 1.946(3) . ?
Cu1 N1 1.969(4) . ?
Cu1 N1 1.969(4) 2_576 ?
N1 C5 1.340(6) . ?
N1 C1 1.356(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O1 C6 1.278(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.521(7) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
C2 C3 1.397(7) . ?
C2 C7 1.512(6) . ?
O2 C6 1.241(6) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O3 C7 1.263(6) . ?
C3 C4 1.393(7) . ?
C3 H3A 0.9300 . ?
O4 C7 1.240(6) . ?
C4 C5 1.372(7) . ?
C4 H4A 0.9300 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
O5 C8 1.269(6) . ?
C5 H5A 0.9300 . ?
O6 C8 1.272(6) . ?
O7 C11 1.269(6) . ?
O7 Sm1 2.444(3) 1_455 ?
O7 Sm1 2.602(3) 2_365 ?
O8 C11 1.270(6) . ?
O8 Sm1 2.513(4) 2_365 ?
C8 C9 1.512(6) . ?
C9 C10 1.539(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 Sm1 2.964(5) 2_365 ?

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
O4 Sm1 O3W 72.07(12) . . ?
O4 Sm1 O7 138.92(12) . 1_655 ?
O3W Sm1 O7 88.35(12) . 1_655 ?
O4 Sm1 O2W 69.04(12) . . ?
O3W Sm1 O2W 77.13(14) . . ?
O7 Sm1 O2W 71.58(12) 1_655 . ?
O4 Sm1 O1W 71.18(12) . . ?
O3W Sm1 O1W 92.05(13) . . ?
O7 Sm1 O1W 147.24(12) 1_655 . ?
O2W Sm1 O1W 140.20(12) . . ?
O4 Sm1 O6 140.45(12) . . ?
O3W Sm1 O6 124.01(12) . . ?
O7 Sm1 O6 80.42(12) 1_655 . ?
O2W Sm1 O6 144.64(12) . . ?
O1W Sm1 O6 72.30(12) . . ?
O4 Sm1 O8 76.58(12) . 2_365 ?
O3W Sm1 O8 148.50(12) . 2_365 ?
O7 Sm1 O8 114.21(11) 1_655 2_365 ?
O2W Sm1 O8 89.06(14) . 2_365 ?
O1W Sm1 O8 80.57(12) . 2_365 ?
O6 Sm1 O8 83.03(11) . 2_365 ?
O4 Sm1 O5 128.26(12) . . ?
O3W Sm1 O5 71.94(12) . . ?
O7 Sm1 O5 74.75(12) 1_655 . ?
O2W Sm1 O5 134.35(14) . . ?
O1W Sm1 O5 74.28(12) . . ?
O6 Sm1 O5 52.13(11) . . ?
O8 Sm1 O5 133.26(12) 2_365 . ?
O4 Sm1 O7 115.08(11) . 2_365 ?
O3W Sm1 O7 145.41(13) . 2_365 ?
O7 Sm1 O7 63.80(13) 1_655 2_365 ?
O2W Sm1 O7 74.86(12) . 2_365 ?
O1W Sm1 O7 122.51(12) . 2_365 ?
O6 Sm1 O7 73.58(11) . 2_365 ?
O8 Sm1 O7 50.43(11) 2_365 2_365 ?
O5 Sm1 O7 115.76(11) . 2_365 ?
O4 Sm1 C8 141.24(13) . . ?
O3W Sm1 C8 98.01(13) . . ?
O7 Sm1 C8 75.62(12) 1_655 . ?
O2W Sm1 C8 146.93(14) . . ?
O1W Sm1 C8 71.88(13) . . ?
O6 Sm1 C8 26.06(12) . . ?
O8 Sm1 C8 108.42(13) 2_365 . ?
O5 Sm1 C8 26.08(12) . . ?
O7 Sm1 C8 94.53(12) 2_365 . ?
O4 Sm1 C11 96.20(12) . 2_365 ?
O3W Sm1 C11 158.16(13) . 2_365 ?
O7 Sm1 C11 89.11(12) 1_655 2_365 ?
O2W Sm1 C11 81.49(14) . 2_365 ?
O1W Sm1 C11 101.68(13) . 2_365 ?
O6 Sm1 C11 76.82(12) . 2_365 ?
O8 Sm1 C11 25.13(12) 2_365 2_365 ?
O5 Sm1 C11 127.99(12) . 2_365 ?
O7 Sm1 C11 25.31(12) 2_365 2_365 ?
C8 Sm1 C11 102.34(13) . 2_365 ?
O1 Cu1 O1 179.999(2) 2_576 . ?
O1 Cu1 N1 96.06(15) 2_576 . ?
O1 Cu1 N1 83.94(15) . . ?
O1 Cu1 N1 83.94(15) 2_576 2_576 ?
O1 Cu1 N1 96.06(15) . 2_576 ?
N1 Cu1 N1 179.999(1) . 2_576 ?
C5 N1 C1 119.4(4) . . ?
C5 N1 Cu1 128.4(3) . . ?
C1 N1 Cu1 112.2(3) . . ?
Sm1 O1W H1WA 149.1 . . ?
Sm1 O1W H1WB 103.0 . . ?
H1WA O1W H1WB 107.7 . . ?
C6 O1 Cu1 114.4(3) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C6 113.1(4) . . ?
C2 C1 C6 124.7(4) . . ?
Sm1 O2W H2WA 106.7 . . ?
Sm1 O2W H2WB 118.7 . . ?
H2WA O2W H2WB 107.7 . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 C7 123.0(4) . . ?
C3 C2 C7 119.0(4) . . ?
Sm1 O3W H3WA 106.6 . . ?
Sm1 O3W H3WB 129.3 . . ?
H3WA O3W H3WB 107.7 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C7 O4 Sm1 145.7(3) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
H4WA O4W H4WB 107.7 . . ?
C8 O5 Sm1 92.4(3) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C8 O6 Sm1 95.3(3) . . ?
O2 C6 O1 124.9(5) . . ?
O2 C6 C1 119.0(4) . . ?
O1 C6 C1 116.1(4) . . ?
C11 O7 Sm1 150.3(3) . 1_455 ?
C11 O7 Sm1 93.5(3) . 2_365 ?
Sm1 O7 Sm1 116.20(13) 1_455 2_365 ?
O4 C7 O3 125.6(4) . . ?
O4 C7 C2 116.8(4) . . ?
O3 C7 C2 117.5(4) . . ?
C11 O8 Sm1 97.7(3) . 2_365 ?
O5 C8 O6 120.1(4) . . ?
O5 C8 C9 121.0(4) . . ?
O6 C8 C9 118.8(4) . . ?
O5 C8 Sm1 61.6(2) . . ?
O6 C8 Sm1 58.6(2) . . ?
C9 C8 Sm1 177.0(3) . . ?
C8 C9 C10 112.4(4) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.5(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O7 C11 O8 118.3(4) . . ?
O7 C11 C10 120.5(4) . . ?
O8 C11 C10 121.2(4) . . ?
O7 C11 Sm1 61.2(2) . 2_365 ?
O8 C11 Sm1 57.2(2) . 2_365 ?
C10 C11 Sm1 178.2(3) . 2_365 ?

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
O1 Cu1 N1 C5 3.0(4) 2_576 . . . ?
O1 Cu1 N1 C5 -177.0(4) . . . . ?
N1 Cu1 N1 C5 -10(29) 2_576 . . . ?
O1 Cu1 N1 C1 -175.5(3) 2_576 . . . ?
O1 Cu1 N1 C1 4.5(3) . . . . ?
N1 Cu1 N1 C1 172(29) 2_576 . . . ?
O1 Cu1 O1 C6 -177(33) 2_576 . . . ?
N1 Cu1 O1 C6 -3.0(3) . . . . ?
N1 Cu1 O1 C6 177.0(3) 2_576 . . . ?
C5 N1 C1 C2 -0.4(7) . . . . ?
Cu1 N1 C1 C2 178.3(4) . . . . ?
C5 N1 C1 C6 176.3(4) . . . . ?
Cu1 N1 C1 C6 -5.1(5) . . . . ?
N1 C1 C2 C3 4.0(7) . . . . ?
C6 C1 C2 C3 -172.3(4) . . . . ?
N1 C1 C2 C7 -173.3(4) . . . . ?
C6 C1 C2 C7 10.4(7) . . . . ?
C1 C2 C3 C4 -4.2(7) . . . . ?
C7 C2 C3 C4 173.3(5) . . . . ?
O3W Sm1 O4 C7 90.5(6) . . . . ?
O7 Sm1 O4 C7 155.8(5) 1_655 . . . ?
O2W Sm1 O4 C7 173.2(6) . . . . ?
O1W Sm1 O4 C7 -8.1(6) . . . . ?
O6 Sm1 O4 C7 -31.6(7) . . . . ?
O8 Sm1 O4 C7 -92.6(6) 2_365 . . . ?
O5 Sm1 O4 C7 42.6(6) . . . . ?
O7 Sm1 O4 C7 -126.0(6) 2_365 . . . ?
C8 Sm1 O4 C7 10.2(7) . . . . ?
C11 Sm1 O4 C7 -108.4(6) 2_365 . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
O4 Sm1 O5 C8 -130.4(3) . . . . ?
O3W Sm1 O5 C8 -178.3(3) . . . . ?
O7 Sm1 O5 C8 88.4(3) 1_655 . . . ?
O2W Sm1 O5 C8 131.9(3) . . . . ?
O1W Sm1 O5 C8 -80.8(3) . . . . ?
O6 Sm1 O5 C8 -1.3(3) . . . . ?
O8 Sm1 O5 C8 -20.7(3) 2_365 . . . ?
O7 Sm1 O5 C8 38.1(3) 2_365 . . . ?
C11 Sm1 O5 C8 11.9(3) 2_365 . . . ?
C1 N1 C5 C4 -3.2(8) . . . . ?
Cu1 N1 C5 C4 178.4(4) . . . . ?
C3 C4 C5 N1 2.9(8) . . . . ?
O4 Sm1 O6 C8 108.1(3) . . . . ?
O3W Sm1 O6 C8 4.6(3) . . . . ?
O7 Sm1 O6 C8 -76.8(3) 1_655 . . . ?
O2W Sm1 O6 C8 -114.5(3) . . . . ?
O1W Sm1 O6 C8 84.8(3) . . . . ?
O8 Sm1 O6 C8 167.1(3) 2_365 . . . ?
O5 Sm1 O6 C8 1.3(3) . . . . ?
O7 Sm1 O6 C8 -142.2(3) 2_365 . . . ?
C11 Sm1 O6 C8 -168.2(3) 2_365 . . . ?
Cu1 O1 C6 O2 178.9(4) . . . . ?
Cu1 O1 C6 C1 1.0(5) . . . . ?
N1 C1 C6 O2 -175.3(4) . . . . ?
C2 C1 C6 O2 1.3(7) . . . . ?
N1 C1 C6 O1 2.8(6) . . . . ?
C2 C1 C6 O1 179.4(4) . . . . ?
Sm1 O4 C7 O3 20.5(9) . . . . ?
Sm1 O4 C7 C2 -164.3(4) . . . . ?
C1 C2 C7 O4 72.0(6) . . . . ?
C3 C2 C7 O4 -105.2(5) . . . . ?
C1 C2 C7 O3 -112.3(6) . . . . ?
C3 C2 C7 O3 70.4(6) . . . . ?
Sm1 O5 C8 O6 2.2(5) . . . . ?
Sm1 O5 C8 C9 -178.2(4) . . . . ?
Sm1 O6 C8 O5 -2.3(5) . . . . ?
Sm1 O6 C8 C9 178.2(4) . . . . ?
O4 Sm1 C8 O5 72.9(4) . . . . ?
O3W Sm1 C8 O5 1.6(3) . . . . ?
O7 Sm1 C8 O5 -84.6(3) 1_655 . . . ?
O2W Sm1 C8 O5 -77.1(4) . . . . ?
O1W Sm1 C8 O5 91.1(3) . . . . ?
O6 Sm1 C8 O5 177.8(5) . . . . ?
O8 Sm1 C8 O5 164.2(3) 2_365 . . . ?
O7 Sm1 C8 O5 -146.1(3) 2_365 . . . ?
C11 Sm1 C8 O5 -170.4(3) 2_365 . . . ?
O4 Sm1 C8 O6 -104.9(3) . . . . ?
O3W Sm1 C8 O6 -176.2(3) . . . . ?
O7 Sm1 C8 O6 97.6(3) 1_655 . . . ?
O2W Sm1 C8 O6 105.2(3) . . . . ?
O1W Sm1 C8 O6 -86.6(3) . . . . ?
O8 Sm1 C8 O6 -13.5(3) 2_365 . . . ?
O5 Sm1 C8 O6 -177.8(5) . . . . ?
O7 Sm1 C8 O6 36.2(3) 2_365 . . . ?
C11 Sm1 C8 O6 11.8(3) 2_365 . . . ?
O4 Sm1 C8 C9 -137(7) . . . . ?
O3W Sm1 C8 C9 151(7) . . . . ?
O7 Sm1 C8 C9 65(7) 1_655 . . . ?
O2W Sm1 C8 C9 73(7) . . . . ?
O1W Sm1 C8 C9 -119(7) . . . . ?
O6 Sm1 C8 C9 -32(7) . . . . ?
O8 Sm1 C8 C9 -46(7) 2_365 . . . ?
O5 Sm1 C8 C9 150(7) . . . . ?
O7 Sm1 C8 C9 4(7) 2_365 . . . ?
C11 Sm1 C8 C9 -21(7) 2_365 . . . ?
O5 C8 C9 C10 -131.5(5) . . . . ?
O6 C8 C9 C10 48.0(6) . . . . ?
Sm1 C8 C9 C10 79(7) . . . . ?
C8 C9 C10 C11 -65.9(6) . . . . ?
Sm1 O7 C11 O8 -176.9(4) 1_455 . . . ?
Sm1 O7 C11 O8 1.2(4) 2_365 . . . ?
Sm1 O7 C11 C10 1.1(9) 1_455 . . . ?
Sm1 O7 C11 C10 179.2(4) 2_365 . . . ?
Sm1 O7 C11 Sm1 -178.1(6) 1_455 . . 2_365 ?
Sm1 O8 C11 O7 -1.3(4) 2_365 . . . ?
Sm1 O8 C11 C10 -179.2(4) 2_365 . . . ?
C9 C10 C11 O7 132.9(5) . . . . ?
C9 C10 C11 O8 -49.2(6) . . . . ?
C9 C10 C11 Sm1 -71(10) . . . 2_365 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.853
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1478852'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu Eu2 N2 O24'
_chemical_formula_weight         1073.94

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4157(9)
_cell_length_b                   9.0257(13)
_cell_length_c                   13.4267(19)
_cell_angle_alpha                89.703(3)
_cell_angle_beta                 85.968(3)
_cell_angle_gamma                89.342(2)
_cell_volume                     775.51(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2637
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.40

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             523
_exptl_absorpt_coefficient_mu    4.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.6729
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5430
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.40
_reflns_number_total             3830
_reflns_number_gt                3319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3830
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -1.11153(3) 0.16688(2) 0.102928(17) 0.01458(7) Uani 1 1 d . . .
Cu1 Cu -0.5000 0.5000 0.5000 0.02421(18) Uani 1 2 d S . .
N1 N -0.7281(6) 0.3562(4) 0.5209(3) 0.0200(8) Uani 1 1 d . . .
O1 O -0.6496(5) 0.5623(4) 0.3861(3) 0.0255(7) Uani 1 1 d . . .
C1 C -0.8580(6) 0.3625(5) 0.4460(3) 0.0177(9) Uani 1 1 d . . .
O1W O -1.4281(5) 0.2961(4) 0.1723(3) 0.0277(8) Uani 1 1 d . . .
H1WA H -1.5323 0.2814 0.1529 0.033 Uiso 1 1 d R . .
H1WB H -1.4019 0.2853 0.2332 0.033 Uiso 1 1 d R . .
O2 O -0.9274(5) 0.5077(4) 0.3032(3) 0.0257(7) Uani 1 1 d . . .
C2 C -1.0272(6) 0.2681(5) 0.4437(3) 0.0173(9) Uani 1 1 d . . .
O2W O -0.7903(5) 0.0598(4) 0.1562(3) 0.0348(9) Uani 1 1 d . . .
H2WA H -0.7562 0.0625 0.2067 0.042 Uiso 1 1 d R . .
H2WB H -0.7205 0.0090 0.1216 0.042 Uiso 1 1 d R . .
O3 O -1.3493(5) 0.3057(4) 0.3703(3) 0.0315(8) Uani 1 1 d . . .
O3W O -0.9001(6) 0.3828(4) 0.1241(3) 0.0296(8) Uani 1 1 d . . .
H3WA H -0.9180 0.4122 0.1839 0.036 Uiso 1 1 d R . .
H3WB H -0.8809 0.4583 0.0868 0.036 Uiso 1 1 d R . .
C3 C -1.0674(7) 0.1721(5) 0.5246(4) 0.0238(10) Uani 1 1 d . . .
H3A H -1.1849 0.1124 0.5278 0.029 Uiso 1 1 calc R . .
O4W O 0.4020(6) 0.0333(5) 0.3371(3) 0.0412(10) Uani 1 1 d . . .
H4WA H 0.4805 -0.0406 0.3215 0.049 Uiso 1 1 d R . .
H4WB H 0.4525 0.0768 0.3857 0.049 Uiso 1 1 d R . .
O4 O -1.0836(5) 0.2005(4) 0.2787(2) 0.0222(7) Uani 1 1 d . . .
C4 C -0.9304(8) 0.1667(5) 0.6003(4) 0.0282(11) Uani 1 1 d . . .
H4A H -0.9533 0.1021 0.6540 0.034 Uiso 1 1 calc R . .
O5 O -0.1995(5) 0.3574(3) -0.0263(3) 0.0240(7) Uani 1 1 d . . .
C5 C -0.7597(7) 0.2588(5) 0.5942(4) 0.0248(10) Uani 1 1 d . . .
H5A H -0.6643 0.2522 0.6431 0.030 Uiso 1 1 calc R . .
O6 O -0.3762(5) 0.1505(3) -0.0202(2) 0.0214(7) Uani 1 1 d . . .
C6 C -0.8095(7) 0.4858(5) 0.3707(3) 0.0188(9) Uani 1 1 d . . .
O7 O -0.8888(4) 0.1066(3) -0.0454(2) 0.0199(7) Uani 1 1 d . . .
C7 C -1.1642(7) 0.2604(5) 0.3565(3) 0.0183(9) Uani 1 1 d . . .
O8 O -0.6960(5) 0.0490(3) -0.1802(3) 0.0226(7) Uani 1 1 d . . .
C8 C -0.3372(6) 0.2758(5) -0.0594(3) 0.0179(9) Uani 1 1 d . . .
C9 C -0.4567(6) 0.3239(5) -0.1472(4) 0.0203(9) Uani 1 1 d . . .
H9A H -0.4080 0.2666 -0.2053 0.024 Uiso 1 1 calc R . .
H9B H -0.4282 0.4274 -0.1618 0.024 Uiso 1 1 calc R . .
C10 C -0.6920(7) 0.3041(5) -0.1277(4) 0.0200(9) Uani 1 1 d . . .
H10A H -0.7379 0.3568 -0.0672 0.024 Uiso 1 1 calc R . .
H10B H -0.7614 0.3493 -0.1823 0.024 Uiso 1 1 calc R . .
C11 C -0.7605(6) 0.1444(5) -0.1170(3) 0.0155(8) Uani 1 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
Eu1 O4 2.400(3) . ?
Eu1 O3W 2.416(3) . ?
Eu1 O2W 2.418(3) . ?
Eu1 O7 2.428(3) . ?
Eu1 O6 2.458(3) 1_455 ?
Eu1 O1W 2.458(3) . ?
Eu1 O8 2.500(3) 2_355 ?
Eu1 O5 2.524(3) 1_455 ?
Eu1 O7 2.590(3) 2_355 ?
Eu1 C8 2.864(5) 1_455 ?
Eu1 C11 2.937(4) 2_355 ?
Eu1 Eu1 4.2654(6) 2_355 ?
Eu1 H1WB 2.6807 . ?
Eu1 H3WA 2.8118 . ?
Cu1 O1 1.939(3) . ?
Cu1 O1 1.939(3) 2_466 ?
Cu1 N1 1.972(4) 2_466 ?
Cu1 N1 1.972(4) . ?
N1 C5 1.322(6) . ?
N1 C1 1.352(6) . ?
O1 C6 1.272(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.520(6) . ?
O1W H1WA 0.7479 . ?
O1W H1WB 0.8515 . ?
O2 C6 1.234(5) . ?
C2 C3 1.398(6) . ?
C2 C7 1.515(6) . ?
O2W H2WA 0.7281 . ?
O2W H2WB 0.7713 . ?
O3 C7 1.254(5) . ?
O3W H3WA 0.8474 . ?
O3W H3WB 0.8487 . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9300 . ?
O4W H4WA 0.8496 . ?
O4W H4WB 0.8489 . ?
O4 C7 1.255(5) . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9300 . ?
O5 C8 1.263(5) . ?
O5 Eu1 2.524(3) 1_655 ?
C5 H5A 0.9300 . ?
O6 C8 1.266(5) . ?
O6 Eu1 2.458(3) 1_655 ?
O7 C11 1.269(5) . ?
O7 Eu1 2.590(3) 2_355 ?
O8 C11 1.258(5) . ?
O8 Eu1 2.500(3) 2_355 ?
C8 C9 1.510(6) . ?
C8 Eu1 2.864(5) 1_655 ?
C9 C10 1.526(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 Eu1 2.937(4) 2_355 ?

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
O4 Eu1 O3W 72.26(11) . . ?
O4 Eu1 O2W 68.70(11) . . ?
O3W Eu1 O2W 77.52(13) . . ?
O4 Eu1 O7 139.06(10) . . ?
O3W Eu1 O7 88.50(11) . . ?
O2W Eu1 O7 72.05(11) . . ?
O4 Eu1 O6 140.66(10) . 1_455 ?
O3W Eu1 O6 123.88(11) . 1_455 ?
O2W Eu1 O6 144.54(12) . 1_455 ?
O7 Eu1 O6 80.05(11) . 1_455 ?
O4 Eu1 O1W 71.48(11) . . ?
O3W Eu1 O1W 91.79(12) . . ?
O2W Eu1 O1W 140.16(12) . . ?
O7 Eu1 O1W 146.82(11) . . ?
O6 Eu1 O1W 72.35(11) 1_455 . ?
O4 Eu1 O8 76.38(11) . 2_355 ?
O3W Eu1 O8 148.53(11) . 2_355 ?
O2W Eu1 O8 88.84(12) . 2_355 ?
O7 Eu1 O8 114.32(10) . 2_355 ?
O6 Eu1 O8 83.02(11) 1_455 2_355 ?
O1W Eu1 O8 80.65(11) . 2_355 ?
O4 Eu1 O5 128.48(11) . 1_455 ?
O3W Eu1 O5 71.71(11) . 1_455 ?
O2W Eu1 O5 134.56(12) . 1_455 ?
O7 Eu1 O5 74.50(11) . 1_455 ?
O6 Eu1 O5 52.24(9) 1_455 1_455 ?
O1W Eu1 O5 74.14(11) . 1_455 ?
O8 Eu1 O5 133.31(10) 2_355 1_455 ?
O4 Eu1 O7 114.92(10) . 2_355 ?
O3W Eu1 O7 145.37(11) . 2_355 ?
O2W Eu1 O7 74.62(11) . 2_355 ?
O7 Eu1 O7 63.62(11) . 2_355 ?
O6 Eu1 O7 73.56(10) 1_455 2_355 ?
O1W Eu1 O7 122.83(10) . 2_355 ?
O8 Eu1 O7 50.71(10) 2_355 2_355 ?
O5 Eu1 O7 115.76(10) 1_455 2_355 ?
O4 Eu1 C8 141.32(12) . 1_455 ?
O3W Eu1 C8 97.82(12) . 1_455 ?
O2W Eu1 C8 147.29(12) . 1_455 ?
O7 Eu1 C8 75.50(11) . 1_455 ?
O6 Eu1 C8 26.11(11) 1_455 1_455 ?
O1W Eu1 C8 71.59(12) . 1_455 ?
O8 Eu1 C8 108.39(11) 2_355 1_455 ?
O5 Eu1 C8 26.14(11) 1_455 1_455 ?
O7 Eu1 C8 94.65(11) 2_355 1_455 ?
O4 Eu1 C11 95.97(11) . 2_355 ?
O3W Eu1 C11 158.37(12) . 2_355 ?
O2W Eu1 C11 81.30(12) . 2_355 ?
O7 Eu1 C11 89.18(11) . 2_355 ?
O6 Eu1 C11 76.77(11) 1_455 2_355 ?
O1W Eu1 C11 101.76(11) . 2_355 ?
O8 Eu1 C11 25.15(11) 2_355 2_355 ?
O5 Eu1 C11 128.07(11) 1_455 2_355 ?
O7 Eu1 C11 25.56(10) 2_355 2_355 ?
C8 Eu1 C11 102.40(12) 1_455 2_355 ?
O4 Eu1 Eu1 133.30(8) . 2_355 ?
O3W Eu1 Eu1 119.00(9) . 2_355 ?
O2W Eu1 Eu1 70.34(9) . 2_355 ?
O7 Eu1 Eu1 32.96(7) . 2_355 ?
O6 Eu1 Eu1 74.32(8) 1_455 2_355 ?
O1W Eu1 Eu1 143.67(8) . 2_355 ?
O8 Eu1 Eu1 81.36(7) 2_355 2_355 ?
O5 Eu1 Eu1 96.42(8) 1_455 2_355 ?
O7 Eu1 Eu1 30.66(6) 2_355 2_355 ?
C8 Eu1 Eu1 84.65(9) 1_455 2_355 ?
C11 Eu1 Eu1 56.22(8) 2_355 2_355 ?
O4 Eu1 H1WB 53.3 . . ?
O3W Eu1 H1WB 88.4 . . ?
O2W Eu1 H1WB 121.8 . . ?
O7 Eu1 H1WB 164.6 . . ?
O6 Eu1 H1WB 89.2 1_455 . ?
O1W Eu1 H1WB 18.4 . . ?
O8 Eu1 H1WB 74.8 2_355 . ?
O5 Eu1 H1WB 90.2 1_455 . ?
O7 Eu1 H1WB 123.8 2_355 . ?
C8 Eu1 H1WB 90.0 1_455 . ?
C11 Eu1 H1WB 99.1 2_355 . ?
Eu1 Eu1 H1WB 152.5 2_355 . ?
O4 Eu1 H3WA 56.6 . . ?
O3W Eu1 H3WA 16.5 . . ?
O2W Eu1 H3WA 77.6 . . ?
O7 Eu1 H3WA 104.1 . . ?
O6 Eu1 H3WA 131.4 1_455 . ?
O1W Eu1 H3WA 81.8 . . ?
O8 Eu1 H3WA 132.8 2_355 . ?
O5 Eu1 H3WA 81.7 1_455 . ?
O7 Eu1 H3WA 152.0 2_355 . ?
C8 Eu1 H3WA 106.9 1_455 . ?
C11 Eu1 H3WA 150.0 2_355 . ?
Eu1 Eu1 H3WA 132.4 2_355 . ?
H1WB Eu1 H3WA 74.9 . . ?
O1 Cu1 O1 179.999(1) . 2_466 ?
O1 Cu1 N1 95.99(14) . 2_466 ?
O1 Cu1 N1 84.01(14) 2_466 2_466 ?
O1 Cu1 N1 84.01(14) . . ?
O1 Cu1 N1 95.99(14) 2_466 . ?
N1 Cu1 N1 180.0 2_466 . ?
C5 N1 C1 120.3(4) . . ?
C5 N1 Cu1 128.4(3) . . ?
C1 N1 Cu1 111.3(3) . . ?
C6 O1 Cu1 115.0(3) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 C6 114.2(4) . . ?
C2 C1 C6 124.4(4) . . ?
Eu1 O1W H1WA 121.0 . . ?
Eu1 O1W H1WB 95.7 . . ?
H1WA O1W H1WB 123.8 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 C7 123.2(4) . . ?
C3 C2 C7 118.7(4) . . ?
Eu1 O2W H2WA 125.2 . . ?
Eu1 O2W H2WB 121.5 . . ?
H2WA O2W H2WB 112.7 . . ?
Eu1 O3W H3WA 109.2 . . ?
Eu1 O3W H3WB 130.0 . . ?
H3WA O3W H3WB 108.0 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
H4WA O4W H4WB 107.8 . . ?
C7 O4 Eu1 145.2(3) . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C8 O5 Eu1 92.2(3) . 1_655 ?
N1 C5 C4 121.9(5) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C8 O6 Eu1 95.2(3) . 1_655 ?
O2 C6 O1 125.4(4) . . ?
O2 C6 C1 119.3(4) . . ?
O1 C6 C1 115.2(4) . . ?
C11 O7 Eu1 150.9(3) . . ?
C11 O7 Eu1 92.7(2) . 2_355 ?
Eu1 O7 Eu1 116.38(11) . 2_355 ?
O3 C7 O4 126.1(4) . . ?
O3 C7 C2 117.6(4) . . ?
O4 C7 C2 116.2(4) . . ?
C11 O8 Eu1 97.3(2) . 2_355 ?
O5 C8 O6 120.4(4) . . ?
O5 C8 C9 121.1(4) . . ?
O6 C8 C9 118.5(4) . . ?
O5 C8 Eu1 61.7(2) . 1_655 ?
O6 C8 Eu1 58.7(2) . 1_655 ?
C9 C8 Eu1 176.6(3) . 1_655 ?
C8 C9 C10 112.4(4) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.5(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O8 C11 O7 119.3(4) . . ?
O8 C11 C10 120.6(4) . . ?
O7 C11 C10 120.0(4) . . ?
O8 C11 Eu1 57.6(2) . 2_355 ?
O7 C11 Eu1 61.7(2) . 2_355 ?
C10 C11 Eu1 178.1(3) . 2_355 ?

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
O1 Cu1 N1 C5 -177.1(4) . . . . ?
O1 Cu1 N1 C5 2.9(4) 2_466 . . . ?
N1 Cu1 N1 C5 -14(43) 2_466 . . . ?
O1 Cu1 N1 C1 4.9(3) . . . . ?
O1 Cu1 N1 C1 -175.1(3) 2_466 . . . ?
N1 Cu1 N1 C1 168(43) 2_466 . . . ?
O1 Cu1 O1 C6 -62(38) 2_466 . . . ?
N1 Cu1 O1 C6 176.3(3) 2_466 . . . ?
N1 Cu1 O1 C6 -3.7(3) . . . . ?
C5 N1 C1 C2 0.1(7) . . . . ?
Cu1 N1 C1 C2 178.3(3) . . . . ?
C5 N1 C1 C6 176.5(4) . . . . ?
Cu1 N1 C1 C6 -5.3(5) . . . . ?
N1 C1 C2 C3 4.0(7) . . . . ?
C6 C1 C2 C3 -172.1(4) . . . . ?
N1 C1 C2 C7 -173.7(4) . . . . ?
C6 C1 C2 C7 10.2(7) . . . . ?
C1 C2 C3 C4 -4.5(7) . . . . ?
C7 C2 C3 C4 173.3(4) . . . . ?
O3W Eu1 O4 C7 90.4(5) . . . . ?
O2W Eu1 O4 C7 173.6(5) . . . . ?
O7 Eu1 O4 C7 156.2(4) . . . . ?
O6 Eu1 O4 C7 -31.8(6) 1_455 . . . ?
O1W Eu1 O4 C7 -7.7(5) . . . . ?
O8 Eu1 O4 C7 -92.3(5) 2_355 . . . ?
O5 Eu1 O4 C7 42.9(5) 1_455 . . . ?
O7 Eu1 O4 C7 -126.1(5) 2_355 . . . ?
C8 Eu1 O4 C7 10.2(6) 1_455 . . . ?
C11 Eu1 O4 C7 -108.2(5) 2_355 . . . ?
Eu1 Eu1 O4 C7 -156.1(4) 2_355 . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C1 N1 C5 C4 -3.6(7) . . . . ?
Cu1 N1 C5 C4 178.5(4) . . . . ?
C3 C4 C5 N1 2.9(8) . . . . ?
Cu1 O1 C6 O2 179.1(4) . . . . ?
Cu1 O1 C6 C1 1.7(5) . . . . ?
N1 C1 C6 O2 -175.1(4) . . . . ?
C2 C1 C6 O2 1.3(7) . . . . ?
N1 C1 C6 O1 2.5(6) . . . . ?
C2 C1 C6 O1 178.9(4) . . . . ?
O4 Eu1 O7 C11 -82.6(6) . . . . ?
O3W Eu1 O7 C11 -22.3(6) . . . . ?
O2W Eu1 O7 C11 -99.7(6) . . . . ?
O6 Eu1 O7 C11 102.5(6) 1_455 . . . ?
O1W Eu1 O7 C11 68.6(6) . . . . ?
O8 Eu1 O7 C11 -179.9(5) 2_355 . . . ?
O5 Eu1 O7 C11 49.1(6) 1_455 . . . ?
O7 Eu1 O7 C11 179.0(7) 2_355 . . . ?
C8 Eu1 O7 C11 76.1(6) 1_455 . . . ?
C11 Eu1 O7 C11 179.2(5) 2_355 . . . ?
Eu1 Eu1 O7 C11 179.0(7) 2_355 . . . ?
O4 Eu1 O7 Eu1 98.39(17) . . . 2_355 ?
O3W Eu1 O7 Eu1 158.71(15) . . . 2_355 ?
O2W Eu1 O7 Eu1 81.34(15) . . . 2_355 ?
O6 Eu1 O7 Eu1 -76.49(13) 1_455 . . 2_355 ?
O1W Eu1 O7 Eu1 -110.3(2) . . . 2_355 ?
O8 Eu1 O7 Eu1 1.12(17) 2_355 . . 2_355 ?
O5 Eu1 O7 Eu1 -129.87(14) 1_455 . . 2_355 ?
O7 Eu1 O7 Eu1 0.0 2_355 . . 2_355 ?
C8 Eu1 O7 Eu1 -102.81(15) 1_455 . . 2_355 ?
C11 Eu1 O7 Eu1 0.22(14) 2_355 . . 2_355 ?
Eu1 O4 C7 O3 20.4(8) . . . . ?
Eu1 O4 C7 C2 -164.1(3) . . . . ?
C1 C2 C7 O3 -112.2(5) . . . . ?
C3 C2 C7 O3 70.2(6) . . . . ?
C1 C2 C7 O4 72.0(6) . . . . ?
C3 C2 C7 O4 -105.7(5) . . . . ?
Eu1 O5 C8 O6 1.3(4) 1_655 . . . ?
Eu1 O5 C8 C9 -177.8(4) 1_655 . . . ?
Eu1 O6 C8 O5 -1.3(5) 1_655 . . . ?
Eu1 O6 C8 C9 177.8(3) 1_655 . . . ?
O5 C8 C9 C10 -131.7(4) . . . . ?
O6 C8 C9 C10 49.1(6) . . . . ?
Eu1 C8 C9 C10 83(5) 1_655 . . . ?
C8 C9 C10 C11 -66.3(5) . . . . ?
Eu1 O8 C11 O7 -1.5(4) 2_355 . . . ?
Eu1 O8 C11 C10 -179.4(3) 2_355 . . . ?
Eu1 O7 C11 O8 -177.6(4) . . . . ?
Eu1 O7 C11 O8 1.4(4) 2_355 . . . ?
Eu1 O7 C11 C10 0.3(8) . . . . ?
Eu1 O7 C11 C10 179.3(3) 2_355 . . . ?
Eu1 O7 C11 Eu1 -179.1(6) . . . 2_355 ?
C9 C10 C11 O8 -49.0(6) . . . . ?
C9 C10 C11 O7 133.1(4) . . . . ?
C9 C10 C11 Eu1 -65(9) . . . 2_355 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.570
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1478853'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu Gd2 N2 O24'
_chemical_formula_weight         1084.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4331(6)
_cell_length_b                   9.0449(8)
_cell_length_c                   13.4358(12)
_cell_angle_alpha                89.788(2)
_cell_angle_beta                 85.905(2)
_cell_angle_gamma                89.405(2)
_cell_volume                     779.74(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2898
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.44

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             525
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5836
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.44
_reflns_number_total             3886
_reflns_number_gt                3495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0332P)²+2.1663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3886
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.11161(3) 0.33283(2) 0.396757(15) 0.01412(7) Uani 1 1 d . . .
Cu1 Cu -0.5000 0.0000 0.0000 0.02137(17) Uani 1 2 d S . .
O1 O -0.3515(5) -0.0617(4) 0.1143(2) 0.0219(7) Uani 1 1 d . . .
O1W O 0.4306(5) 0.2054(4) 0.3260(2) 0.0253(7) Uani 1 1 d . . .
H1WA H 0.4576 0.1564 0.3776 0.030 Uiso 1 1 d R . .
H1WB H 0.4272 0.1449 0.2779 0.030 Uiso 1 1 d R . .
N1 N -0.2725(5) 0.1437(4) -0.0208(3) 0.0168(7) Uani 1 1 d . . .
C1 C -0.1422(6) 0.1367(5) 0.0535(3) 0.0144(8) Uani 1 1 d . . .
O2 O -0.0729(5) -0.0064(4) 0.1960(2) 0.0236(7) Uani 1 1 d . . .
O2W O -0.1005(6) 0.1163(4) 0.3750(2) 0.0275(8) Uani 1 1 d . . .
H2WA H -0.0931 0.0870 0.3148 0.033 Uiso 1 1 d R . .
H2WB H -0.1276 0.0416 0.4121 0.033 Uiso 1 1 d R . .
C2 C 0.0264(6) 0.2320(5) 0.0557(3) 0.0170(8) Uani 1 1 d . . .
O3W O -0.2107(5) 0.4409(4) 0.3433(3) 0.0314(8) Uani 1 1 d . . .
H3WA H -0.3106 0.3830 0.3339 0.038 Uiso 1 1 d R . .
H3WB H -0.2607 0.5144 0.3766 0.038 Uiso 1 1 d R . .
O3 O 0.3484(5) 0.1949(4) 0.1289(3) 0.0285(8) Uani 1 1 d . . .
C3 C 0.0658(7) 0.3275(5) -0.0249(3) 0.0214(9) Uani 1 1 d . . .
H3A H 0.1824 0.3877 -0.0280 0.026 Uiso 1 1 calc R . .
O4 O 0.0831(5) 0.2982(4) 0.2206(2) 0.0194(6) Uani 1 1 d . . .
C4 C -0.0702(8) 0.3320(5) -0.1005(3) 0.0239(10) Uani 1 1 d . . .
H4A H -0.0468 0.3959 -0.1544 0.029 Uiso 1 1 calc R . .
O4W O 0.5985(6) 0.4670(5) 0.1617(3) 0.0374(9) Uani 1 1 d . . .
H4WA H 0.4852 0.5106 0.1812 0.045 Uiso 1 1 d R . .
H4WB H 0.5363 0.3808 0.1449 0.045 Uiso 1 1 d R . .
O5 O 0.2003(5) 0.1428(4) 0.5267(2) 0.0233(7) Uani 1 1 d . . .
C5 C -0.2403(8) 0.2407(5) -0.0944(3) 0.0225(9) Uani 1 1 d . . .
H5A H -0.3353 0.2472 -0.1432 0.027 Uiso 1 1 calc R . .
O6 O 0.3771(5) 0.3491(3) 0.5200(2) 0.0194(6) Uani 1 1 d . . .
C6 C -0.1892(7) 0.0147(5) 0.1287(3) 0.0168(8) Uani 1 1 d . . .
O7 O 0.1129(5) 0.6068(3) 0.4544(2) 0.0184(6) Uani 1 1 d . . .
C7 C 0.1644(7) 0.2390(5) 0.1427(3) 0.0168(8) Uani 1 1 d . . .
O8 O 0.3045(5) 0.5494(3) 0.3192(2) 0.0194(6) Uani 1 1 d . . .
C8 C 0.3380(6) 0.2239(5) 0.5598(3) 0.0144(8) Uani 1 1 d . . .
C9 C 0.4571(7) 0.1755(5) 0.6470(3) 0.0207(9) Uani 1 1 d . . .
H9A H 0.4295 0.0720 0.6611 0.025 Uiso 1 1 calc R . .
H9B H 0.4083 0.2320 0.7055 0.025 Uiso 1 1 calc R . .
C10 C 0.3068(7) 0.8034(5) 0.3727(3) 0.0181(8) Uani 1 1 d . . .
H10A H 0.2608 0.8552 0.4335 0.022 Uiso 1 1 calc R . .
H10B H 0.2370 0.8487 0.3185 0.022 Uiso 1 1 calc R . .
C11 C 0.2405(6) 0.6449(4) 0.3827(3) 0.0135(8) Uani 1 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
Gd1 O4 2.409(3) . ?
Gd1 O2W 2.429(3) . ?
Gd1 O3W 2.436(3) . ?
Gd1 O7 2.442(3) 2_566 ?
Gd1 O6 2.468(3) . ?
Gd1 O1W 2.474(3) . ?
Gd1 O8 2.513(3) . ?
Gd1 O5 2.536(3) . ?
Gd1 O7 2.599(3) . ?
Gd1 C8 2.881(4) . ?
Gd1 C11 2.952(4) . ?
Cu1 O1 1.942(3) 2_455 ?
Cu1 O1 1.942(3) . ?
Cu1 N1 1.972(4) . ?
Cu1 N1 1.972(4) 2_455 ?
O1 C6 1.285(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
N1 C5 1.326(6) . ?
N1 C1 1.349(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.512(6) . ?
O2 C6 1.228(5) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
C2 C3 1.394(6) . ?
C2 C7 1.519(6) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O3 C7 1.247(5) . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9300 . ?
O4 C7 1.255(5) . ?
C4 C5 1.375(7) . ?
C4 H4A 0.9300 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.9164 . ?
O5 C8 1.262(5) . ?
C5 H5A 0.9300 . ?
O6 C8 1.270(5) . ?
O7 C11 1.270(5) . ?
O7 Gd1 2.442(3) 2_566 ?
O8 C11 1.261(5) . ?
C8 C9 1.506(6) . ?
C9 C10 1.537(6) 2_666 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.502(6) . ?
C10 C9 1.537(6) 2_666 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O4 Gd1 O2W 71.93(11) . . ?
O4 Gd1 O3W 68.71(11) . . ?
O2W Gd1 O3W 77.62(13) . . ?
O4 Gd1 O7 138.78(10) . 2_566 ?
O2W Gd1 O7 88.48(11) . 2_566 ?
O3W Gd1 O7 71.87(11) . 2_566 ?
O4 Gd1 O6 140.67(10) . . ?
O2W Gd1 O6 123.95(11) . . ?
O3W Gd1 O6 144.56(11) . . ?
O7 Gd1 O6 80.35(11) 2_566 . ?
O4 Gd1 O1W 71.34(11) . . ?
O2W Gd1 O1W 92.21(12) . . ?
O3W Gd1 O1W 139.99(11) . . ?
O7 Gd1 O1W 147.32(11) 2_566 . ?
O6 Gd1 O1W 72.26(11) . . ?
O4 Gd1 O8 76.57(10) . . ?
O2W Gd1 O8 148.38(11) . . ?
O3W Gd1 O8 88.67(12) . . ?
O7 Gd1 O8 114.36(10) 2_566 . ?
O6 Gd1 O8 83.06(10) . . ?
O1W Gd1 O8 80.11(11) . . ?
O4 Gd1 O5 128.53(11) . . ?
O2W Gd1 O5 72.05(11) . . ?
O3W Gd1 O5 134.78(12) . . ?
O7 Gd1 O5 74.55(11) 2_566 . ?
O6 Gd1 O5 51.98(10) . . ?
O1W Gd1 O5 74.63(11) . . ?
O8 Gd1 O5 133.15(10) . . ?
O4 Gd1 O7 115.04(10) . . ?
O2W Gd1 O7 145.62(11) . . ?
O3W Gd1 O7 74.65(11) . . ?
O7 Gd1 O7 63.87(11) 2_566 . ?
O6 Gd1 O7 73.55(10) . . ?
O1W Gd1 O7 122.14(10) . . ?
O8 Gd1 O7 50.51(9) . . ?
O5 Gd1 O7 115.56(10) . . ?
O4 Gd1 C8 141.30(11) . . ?
O2W Gd1 C8 97.98(12) . . ?
O3W Gd1 C8 147.32(12) . . ?
O7 Gd1 C8 75.67(11) 2_566 . ?
O6 Gd1 C8 26.03(11) . . ?
O1W Gd1 C8 71.88(11) . . ?
O8 Gd1 C8 108.38(11) . . ?
O5 Gd1 C8 25.95(11) . . ?
O7 Gd1 C8 94.56(11) . . ?
O4 Gd1 C11 96.11(11) . . ?
O2W Gd1 C11 158.30(12) . . ?
O3W Gd1 C11 81.18(12) . . ?
O7 Gd1 C11 89.30(11) 2_566 . ?
O6 Gd1 C11 76.82(10) . . ?
O1W Gd1 C11 101.17(11) . . ?
O8 Gd1 C11 25.08(10) . . ?
O5 Gd1 C11 127.85(10) . . ?
O7 Gd1 C11 25.44(10) . . ?
C8 Gd1 C11 102.36(11) . . ?
O1 Cu1 O1 180.0 2_455 . ?
O1 Cu1 N1 95.95(14) 2_455 . ?
O1 Cu1 N1 84.05(14) . . ?
O1 Cu1 N1 84.05(14) 2_455 2_455 ?
O1 Cu1 N1 95.94(14) . 2_455 ?
N1 Cu1 N1 180.0 . 2_455 ?
C6 O1 Cu1 114.6(3) . . ?
Gd1 O1W H1WA 97.8 . . ?
Gd1 O1W H1WB 121.6 . . ?
H1WA O1W H1WB 107.7 . . ?
C5 N1 C1 120.2(4) . . ?
C5 N1 Cu1 128.4(3) . . ?
C1 N1 Cu1 111.3(3) . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 C6 114.6(4) . . ?
C2 C1 C6 124.1(4) . . ?
Gd1 O2W H2WA 112.1 . . ?
Gd1 O2W H2WB 131.9 . . ?
H2WA O2W H2WB 107.7 . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C7 118.9(4) . . ?
C1 C2 C7 123.1(4) . . ?
Gd1 O3W H3WA 117.9 . . ?
Gd1 O3W H3WB 116.6 . . ?
H3WA O3W H3WB 107.7 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C7 O4 Gd1 145.1(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
H4WA O4W H4WB 95.0 . . ?
C8 O5 Gd1 92.5(3) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C8 O6 Gd1 95.5(2) . . ?
O2 C6 O1 125.1(4) . . ?
O2 C6 C1 119.8(4) . . ?
O1 C6 C1 115.1(4) . . ?
C11 O7 Gd1 150.8(3) . 2_566 ?
C11 O7 Gd1 93.0(2) . . ?
Gd1 O7 Gd1 116.13(11) 2_566 . ?
O3 C7 O4 126.2(4) . . ?
O3 C7 C2 118.0(4) . . ?
O4 C7 C2 115.6(4) . . ?
C11 O8 Gd1 97.3(2) . . ?
O5 C8 O6 120.0(4) . . ?
O5 C8 C9 121.1(4) . . ?
O6 C8 C9 118.9(4) . . ?
O5 C8 Gd1 61.6(2) . . ?
O6 C8 Gd1 58.5(2) . . ?
C9 C8 Gd1 176.9(3) . . ?
C8 C9 C10 112.3(4) . 2_666 ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 2_666 . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 2_666 . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.5(4) . 2_666 ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 2_666 . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 2_666 . ?
H10A C10 H10B 107.6 . . ?
O8 C11 O7 119.1(4) . . ?
O8 C11 C10 121.1(4) . . ?
O7 C11 C10 119.7(4) . . ?
O8 C11 Gd1 57.6(2) . . ?
O7 C11 Gd1 61.5(2) . . ?
C10 C11 Gd1 178.6(3) . . ?

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
O1 Cu1 O1 C6 121(21) 2_455 . . . ?
N1 Cu1 O1 C6 2.8(3) . . . . ?
N1 Cu1 O1 C6 -177.2(3) 2_455 . . . ?
O1 Cu1 N1 C5 -3.0(4) 2_455 . . . ?
O1 Cu1 N1 C5 177.0(4) . . . . ?
N1 Cu1 N1 C5 -176(4) 2_455 . . . ?
O1 Cu1 N1 C1 175.7(3) 2_455 . . . ?
O1 Cu1 N1 C1 -4.3(3) . . . . ?
N1 Cu1 N1 C1 3(4) 2_455 . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
Cu1 N1 C1 C2 -177.9(3) . . . . ?
C5 N1 C1 C6 -176.2(4) . . . . ?
Cu1 N1 C1 C6 4.9(4) . . . . ?
N1 C1 C2 C3 -4.6(6) . . . . ?
C6 C1 C2 C3 172.3(4) . . . . ?
N1 C1 C2 C7 173.7(4) . . . . ?
C6 C1 C2 C7 -9.4(6) . . . . ?
C1 C2 C3 C4 4.4(7) . . . . ?
C7 C2 C3 C4 -174.0(4) . . . . ?
O2W Gd1 O4 C7 -91.3(5) . . . . ?
O3W Gd1 O4 C7 -174.7(5) . . . . ?
O7 Gd1 O4 C7 -156.8(5) 2_566 . . . ?
O6 Gd1 O4 C7 30.6(6) . . . . ?
O1W Gd1 O4 C7 7.5(5) . . . . ?
O8 Gd1 O4 C7 91.4(5) . . . . ?
O5 Gd1 O4 C7 -43.7(5) . . . . ?
O7 Gd1 O4 C7 125.0(5) . . . . ?
C8 Gd1 O4 C7 -11.3(6) . . . . ?
C11 Gd1 O4 C7 107.3(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
O4 Gd1 O5 C8 130.0(2) . . . . ?
O2W Gd1 O5 C8 177.6(3) . . . . ?
O3W Gd1 O5 C8 -132.1(2) . . . . ?
O7 Gd1 O5 C8 -88.9(3) 2_566 . . . ?
O6 Gd1 O5 C8 0.8(2) . . . . ?
O1W Gd1 O5 C8 80.1(3) . . . . ?
O8 Gd1 O5 C8 20.2(3) . . . . ?
O7 Gd1 O5 C8 -38.6(3) . . . . ?
C11 Gd1 O5 C8 -12.3(3) . . . . ?
C1 N1 C5 C4 3.1(7) . . . . ?
Cu1 N1 C5 C4 -178.3(3) . . . . ?
C3 C4 C5 N1 -3.2(7) . . . . ?
O4 Gd1 O6 C8 -107.9(3) . . . . ?
O2W Gd1 O6 C8 -4.5(3) . . . . ?
O3W Gd1 O6 C8 115.5(3) . . . . ?
O7 Gd1 O6 C8 77.1(2) 2_566 . . . ?
O1W Gd1 O6 C8 -84.9(3) . . . . ?
O8 Gd1 O6 C8 -166.7(3) . . . . ?
O5 Gd1 O6 C8 -0.8(2) . . . . ?
O7 Gd1 O6 C8 142.5(3) . . . . ?
C11 Gd1 O6 C8 168.6(3) . . . . ?
Cu1 O1 C6 O2 -179.4(3) . . . . ?
Cu1 O1 C6 C1 -0.8(4) . . . . ?
N1 C1 C6 O2 175.9(4) . . . . ?
C2 C1 C6 O2 -1.2(6) . . . . ?
N1 C1 C6 O1 -2.8(5) . . . . ?
C2 C1 C6 O1 -179.9(4) . . . . ?
O4 Gd1 O7 C11 -44.9(3) . . . . ?
O2W Gd1 O7 C11 -139.3(2) . . . . ?
O3W Gd1 O7 C11 -102.0(2) . . . . ?
O7 Gd1 O7 C11 -179.0(3) 2_566 . . . ?
O6 Gd1 O7 C11 93.9(2) . . . . ?
O1W Gd1 O7 C11 38.0(3) . . . . ?
O8 Gd1 O7 C11 -0.7(2) . . . . ?
O5 Gd1 O7 C11 125.3(2) . . . . ?
C8 Gd1 O7 C11 109.4(2) . . . . ?
O4 Gd1 O7 Gd1 134.07(13) . . . 2_566 ?
O2W Gd1 O7 Gd1 39.7(3) . . . 2_566 ?
O3W Gd1 O7 Gd1 77.02(15) . . . 2_566 ?
O7 Gd1 O7 Gd1 0.0 2_566 . . 2_566 ?
O6 Gd1 O7 Gd1 -87.15(14) . . . 2_566 ?
O1W Gd1 O7 Gd1 -143.04(13) . . . 2_566 ?
O8 Gd1 O7 Gd1 178.3(2) . . . 2_566 ?
O5 Gd1 O7 Gd1 -55.70(16) . . . 2_566 ?
C8 Gd1 O7 Gd1 -71.60(14) . . . 2_566 ?
C11 Gd1 O7 Gd1 179.0(3) . . . 2_566 ?
Gd1 O4 C7 O3 -19.8(8) . . . . ?
Gd1 O4 C7 C2 164.9(3) . . . . ?
C3 C2 C7 O3 -69.7(6) . . . . ?
C1 C2 C7 O3 112.0(5) . . . . ?
C3 C2 C7 O4 106.0(5) . . . . ?
C1 C2 C7 O4 -72.3(5) . . . . ?
O4 Gd1 O8 C11 140.2(3) . . . . ?
O2W Gd1 O8 C11 135.3(3) . . . . ?
O3W Gd1 O8 C11 71.8(3) . . . . ?
O7 Gd1 O8 C11 2.4(3) 2_566 . . . ?
O6 Gd1 O8 C11 -73.6(3) . . . . ?
O1W Gd1 O8 C11 -146.8(3) . . . . ?
O5 Gd1 O8 C11 -88.9(3) . . . . ?
O7 Gd1 O8 C11 0.7(2) . . . . ?
C8 Gd1 O8 C11 -79.8(3) . . . . ?
Gd1 O5 C8 O6 -1.4(4) . . . . ?
Gd1 O5 C8 C9 178.0(4) . . . . ?
Gd1 O6 C8 O5 1.5(4) . . . . ?
Gd1 O6 C8 C9 -178.0(3) . . . . ?
O4 Gd1 C8 O5 -73.3(3) . . . . ?
O2W Gd1 C8 O5 -2.3(3) . . . . ?
O3W Gd1 C8 O5 77.2(3) . . . . ?
O7 Gd1 C8 O5 84.1(3) 2_566 . . . ?
O6 Gd1 C8 O5 -178.5(4) . . . . ?
O1W Gd1 C8 O5 -92.0(3) . . . . ?
O8 Gd1 C8 O5 -164.6(2) . . . . ?
O7 Gd1 C8 O5 145.6(3) . . . . ?
C11 Gd1 C8 O5 170.1(2) . . . . ?
O4 Gd1 C8 O6 105.3(3) . . . . ?
O2W Gd1 C8 O6 176.2(2) . . . . ?
O3W Gd1 C8 O6 -104.3(3) . . . . ?
O7 Gd1 C8 O6 -97.4(2) 2_566 . . . ?
O1W Gd1 C8 O6 86.5(3) . . . . ?
O8 Gd1 C8 O6 13.9(3) . . . . ?
O5 Gd1 C8 O6 178.5(4) . . . . ?
O7 Gd1 C8 O6 -35.8(2) . . . . ?
C11 Gd1 C8 O6 -11.3(3) . . . . ?
O4 Gd1 C8 C9 139(5) . . . . ?
O2W Gd1 C8 C9 -150(5) . . . . ?
O3W Gd1 C8 C9 -70(5) . . . . ?
O7 Gd1 C8 C9 -63(5) 2_566 . . . ?
O6 Gd1 C8 C9 34(5) . . . . ?
O1W Gd1 C8 C9 121(5) . . . . ?
O8 Gd1 C8 C9 48(5) . . . . ?
O5 Gd1 C8 C9 -147(6) . . . . ?
O7 Gd1 C8 C9 -2(5) . . . . ?
C11 Gd1 C8 C9 23(5) . . . . ?
O5 C8 C9 C10 132.2(4) . . . 2_666 ?
O6 C8 C9 C10 -48.3(6) . . . 2_666 ?
Gd1 C8 C9 C10 -81(5) . . . 2_666 ?
Gd1 O8 C11 O7 -1.3(4) . . . . ?
Gd1 O8 C11 C10 -179.2(3) . . . . ?
Gd1 O7 C11 O8 -176.9(4) 2_566 . . . ?
Gd1 O7 C11 O8 1.3(4) . . . . ?
Gd1 O7 C11 C10 1.1(8) 2_566 . . . ?
Gd1 O7 C11 C10 179.2(3) . . . . ?
Gd1 O7 C11 Gd1 -178.1(6) 2_566 . . . ?
C9 C10 C11 O8 -49.0(5) 2_666 . . . ?
C9 C10 C11 O7 133.1(4) 2_666 . . . ?
C9 C10 C11 Gd1 -76(11) 2_666 . . . ?
O4 Gd1 C11 O8 -38.7(3) . . . . ?
O2W Gd1 C11 O8 -93.7(4) . . . . ?
O3W Gd1 C11 O8 -106.0(3) . . . . ?
O7 Gd1 C11 O8 -177.8(3) 2_566 . . . ?
O6 Gd1 C11 O8 102.0(3) . . . . ?
O1W Gd1 C11 O8 33.4(3) . . . . ?
O5 Gd1 C11 O8 112.5(3) . . . . ?
O7 Gd1 C11 O8 -178.7(4) . . . . ?
C8 Gd1 C11 O8 107.1(3) . . . . ?
O4 Gd1 C11 O7 140.0(2) . . . . ?
O2W Gd1 C11 O7 85.0(4) . . . . ?
O3W Gd1 C11 O7 72.7(2) . . . . ?
O7 Gd1 C11 O7 0.9(3) 2_566 . . . ?
O6 Gd1 C11 O7 -79.3(2) . . . . ?
O1W Gd1 C11 O7 -147.9(2) . . . . ?
O8 Gd1 C11 O7 178.7(4) . . . . ?
O5 Gd1 C11 O7 -68.8(3) . . . . ?
C8 Gd1 C11 O7 -74.2(2) . . . . ?
O4 Gd1 C11 C10 -11(11) . . . . ?
O2W Gd1 C11 C10 -66(11) . . . . ?
O3W Gd1 C11 C10 -78(11) . . . . ?
O7 Gd1 C11 C10 -150(11) 2_566 . . . ?
O6 Gd1 C11 C10 130(11) . . . . ?
O1W Gd1 C11 C10 61(11) . . . . ?
O8 Gd1 C11 C10 28(11) . . . . ?
O5 Gd1 C11 C10 140(11) . . . . ?
O7 Gd1 C11 C10 -151(11) . . . . ?
C8 Gd1 C11 C10 135(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1478854'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu N2 O24 Tb2'
_chemical_formula_weight         1087.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3914(5)
_cell_length_b                   8.9902(7)
_cell_length_c                   13.4028(10)
_cell_angle_alpha                89.716(2)
_cell_angle_beta                 85.997(2)
_cell_angle_gamma                89.332(2)
_cell_volume                     768.19(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2999
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             527
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_T_max  0.6743
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5734
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.30
_reflns_number_total             3794
_reflns_number_gt                3485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.5122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3794
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.61118(2) 0.333212(17) 0.897572(11) 0.01280(5) Uani 1 1 d . . .
O1 O 0.1493(4) -0.0634(3) 0.61429(19) 0.0231(5) Uani 1 1 d . . .
O1W O 0.9253(4) 0.2058(3) 0.83021(19) 0.0244(6) Uani 1 1 d . . .
H1WA H 0.9357 0.2000 0.7618 0.029 Uiso 1 1 d R . .
H1WB H 1.0484 0.2232 0.8632 0.029 Uiso 1 1 d R . .
C1 C 0.3578(5) 0.1381(4) 0.5549(2) 0.0162(7) Uani 1 1 d . . .
N1 N 0.2280(5) 0.1439(3) 0.4801(2) 0.0180(6) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.02307(14) Uani 1 2 d S . .
O2 O 0.4271(4) -0.0073(3) 0.69786(18) 0.0238(6) Uani 1 1 d . . .
O2W O 0.4023(4) 0.1190(3) 0.87598(19) 0.0278(6) Uani 1 1 d . . .
H2WA H 0.4288 0.0881 0.8166 0.033 Uiso 1 1 d R . .
H2WB H 0.3701 0.0441 0.9126 0.033 Uiso 1 1 d R . .
C2 C 0.5281(5) 0.2327(4) 0.5572(2) 0.0170(7) Uani 1 1 d . . .
O3W O 0.2916(4) 0.4396(3) 0.8453(2) 0.0328(7) Uani 1 1 d . . .
H3WA H 0.2832 0.5208 0.8777 0.039 Uiso 1 1 d R . .
H3WB H 0.2418 0.4216 0.7953 0.039 Uiso 1 1 d R . .
C3 C 0.5697(6) 0.3287(4) 0.4761(3) 0.0217(7) Uani 1 1 d . . .
H3A H 0.6873 0.3889 0.4733 0.026 Uiso 1 1 calc R . .
O3 O 0.8497(4) 0.1943(3) 0.6321(2) 0.0295(6) Uani 1 1 d . . .
O4W O 1.0992(5) 0.4685(4) 0.6628(2) 0.0386(7) Uani 1 1 d . . .
H4WA H 1.0429 0.3715 0.6587 0.046 Uiso 1 1 d R . .
H4WB H 0.9914 0.4944 0.6956 0.046 Uiso 1 1 d R . .
O4 O 0.5833(4) 0.2991(3) 0.72300(17) 0.0200(5) Uani 1 1 d . . .
C4 C 0.4339(6) 0.3333(4) 0.3996(3) 0.0243(8) Uani 1 1 d . . .
H4A H 0.4588 0.3969 0.3452 0.029 Uiso 1 1 calc R . .
O5 O 0.6973(4) 0.1426(3) 1.02620(19) 0.0229(5) Uani 1 1 d . . .
C5 C 0.2617(6) 0.2422(4) 0.4056(3) 0.0229(8) Uani 1 1 d . . .
H5A H 0.1662 0.2492 0.3565 0.027 Uiso 1 1 calc R . .
C6 C 0.3097(5) 0.0142(4) 0.6302(2) 0.0168(7) Uani 1 1 d . . .
O6 O 0.8736(4) 0.3509(3) 1.01944(18) 0.0194(5) Uani 1 1 d . . .
O7 O 0.3894(4) 0.3926(3) 1.04401(18) 0.0190(5) Uani 1 1 d . . .
C7 C 0.6646(5) 0.2394(4) 0.6447(3) 0.0182(7) Uani 1 1 d . . .
O8 O 0.8025(4) 0.5469(3) 0.82137(18) 0.0214(5) Uani 1 1 d . . .
C8 C 0.8348(5) 0.2248(4) 1.0597(2) 0.0158(6) Uani 1 1 d . . .
C9 C 0.9555(5) 0.1767(4) 1.1473(3) 0.0210(7) Uani 1 1 d . . .
H9A H 0.9273 0.0729 1.1621 0.025 Uiso 1 1 calc R . .
H9B H 0.9071 0.2344 1.2056 0.025 Uiso 1 1 calc R . .
C10 C 1.1923(5) 0.1969(4) 1.1274(3) 0.0173(7) Uani 1 1 d . . .
H10A H 1.2625 0.1518 1.1820 0.021 Uiso 1 1 calc R . .
H10B H 1.2381 0.1437 1.0668 0.021 Uiso 1 1 calc R . .
C11 C 0.7394(5) 0.6438(4) 0.8838(2) 0.0147(6) Uani 1 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 O4 2.380(2) . ?
Tb1 O2W 2.386(3) . ?
Tb1 O3W 2.393(3) . ?
Tb1 O7 2.398(2) . ?
Tb1 O1W 2.421(3) . ?
Tb1 O6 2.428(2) . ?
Tb1 O8 2.468(2) . ?
Tb1 O5 2.509(2) . ?
Tb1 O7 2.590(2) 2_667 ?
Tb1 C8 2.845(3) . ?
Tb1 C11 2.920(3) . ?
O1 C6 1.277(4) . ?
O1 Cu1 1.940(2) . ?
C1 N1 1.346(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.519(5) . ?
N1 C5 1.337(5) . ?
N1 Cu1 1.963(3) . ?
Cu1 O1 1.940(2) 2_556 ?
Cu1 N1 1.963(3) 2_556 ?
O2 C6 1.230(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.512(5) . ?
C3 C4 1.389(5) . ?
O3 C7 1.246(4) . ?
O4 C7 1.258(4) . ?
C4 C5 1.377(5) . ?
O5 C8 1.262(4) . ?
O6 C8 1.272(4) . ?
O7 C11 1.270(4) 2_667 ?
O7 Tb1 2.590(2) 2_667 ?
O8 C11 1.254(4) . ?
C8 C9 1.509(5) . ?
C9 C10 1.531(5) . ?
C10 C11 1.506(5) 2_767 ?
C11 O7 1.270(4) 2_667 ?
C11 C10 1.506(5) 2_767 ?

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
O4 Tb1 O2W 71.97(8) . . ?
O4 Tb1 O3W 68.93(9) . . ?
O2W Tb1 O3W 77.55(10) . . ?
O4 Tb1 O7 138.89(8) . . ?
O2W Tb1 O7 88.54(9) . . ?
O3W Tb1 O7 71.73(9) . . ?
O4 Tb1 O1W 71.81(8) . . ?
O2W Tb1 O1W 91.87(10) . . ?
O3W Tb1 O1W 140.71(9) . . ?
O7 Tb1 O1W 146.61(8) . . ?
O4 Tb1 O6 140.71(9) . . ?
O2W Tb1 O6 124.24(9) . . ?
O3W Tb1 O6 144.17(9) . . ?
O7 Tb1 O6 80.16(8) . . ?
O1W Tb1 O6 72.11(8) . . ?
O4 Tb1 O8 76.54(8) . . ?
O2W Tb1 O8 148.42(8) . . ?
O3W Tb1 O8 89.04(10) . . ?
O7 Tb1 O8 114.46(8) . . ?
O1W Tb1 O8 80.54(9) . . ?
O6 Tb1 O8 82.70(8) . . ?
O4 Tb1 O5 128.28(8) . . ?
O2W Tb1 O5 71.55(8) . . ?
O3W Tb1 O5 134.19(10) . . ?
O7 Tb1 O5 74.46(8) . . ?
O1W Tb1 O5 74.05(9) . . ?
O6 Tb1 O5 52.76(8) . . ?
O8 Tb1 O5 133.47(8) . . ?
O4 Tb1 O7 115.26(8) . 2_667 ?
O2W Tb1 O7 145.45(9) . 2_667 ?
O3W Tb1 O7 74.64(9) . 2_667 ?
O7 Tb1 O7 63.55(9) . 2_667 ?
O1W Tb1 O7 122.67(8) . 2_667 ?
O6 Tb1 O7 73.14(8) . 2_667 ?
O8 Tb1 O7 50.93(8) . 2_667 ?
O5 Tb1 O7 115.69(8) . 2_667 ?
O4 Tb1 C8 141.43(9) . . ?
O2W Tb1 C8 97.86(9) . . ?
O3W Tb1 C8 146.88(10) . . ?
O7 Tb1 C8 75.41(9) . . ?
O1W Tb1 C8 71.47(9) . . ?
O6 Tb1 C8 26.44(9) . . ?
O8 Tb1 C8 108.41(9) . . ?
O5 Tb1 C8 26.32(8) . . ?
O7 Tb1 C8 94.40(9) 2_667 . ?
O4 Tb1 C11 96.12(9) . . ?
O2W Tb1 C11 158.43(9) . . ?
O3W Tb1 C11 81.40(10) . . ?
O7 Tb1 C11 89.31(9) . . ?
O1W Tb1 C11 101.59(9) . . ?
O6 Tb1 C11 76.41(8) . . ?
O8 Tb1 C11 25.17(8) . . ?
O5 Tb1 C11 128.23(8) . . ?
O7 Tb1 C11 25.76(8) 2_667 . ?
C8 Tb1 C11 102.35(9) . . ?
C6 O1 Cu1 114.7(2) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C6 114.1(3) . . ?
C2 C1 C6 124.2(3) . . ?
C5 N1 C1 119.9(3) . . ?
C5 N1 Cu1 128.4(2) . . ?
C1 N1 Cu1 111.7(2) . . ?
O1 Cu1 O1 180.0 2_556 . ?
O1 Cu1 N1 95.98(11) 2_556 . ?
O1 Cu1 N1 84.02(11) . . ?
O1 Cu1 N1 84.02(11) 2_556 2_556 ?
O1 Cu1 N1 95.98(11) . 2_556 ?
N1 Cu1 N1 179.999(1) . 2_556 ?
C1 C2 C3 118.2(3) . . ?
C1 C2 C7 122.9(3) . . ?
C3 C2 C7 118.9(3) . . ?
C4 C3 C2 119.4(3) . . ?
C7 O4 Tb1 145.3(2) . . ?
C5 C4 C3 118.9(3) . . ?
C8 O5 Tb1 91.9(2) . . ?
N1 C5 C4 121.9(3) . . ?
O2 C6 O1 125.4(3) . . ?
O2 C6 C1 119.4(3) . . ?
O1 C6 C1 115.1(3) . . ?
C8 O6 Tb1 95.36(19) . . ?
C11 O7 Tb1 151.7(2) 2_667 . ?
C11 O7 Tb1 91.82(19) 2_667 2_667 ?
Tb1 O7 Tb1 116.45(9) . 2_667 ?
O3 C7 O4 125.5(3) . . ?
O3 C7 C2 118.2(3) . . ?
O4 C7 C2 116.2(3) . . ?
C11 O8 Tb1 98.0(2) . . ?
O5 C8 O6 120.0(3) . . ?
O5 C8 C9 121.2(3) . . ?
O6 C8 C9 118.8(3) . . ?
O5 C8 Tb1 61.82(18) . . ?
O6 C8 Tb1 58.20(17) . . ?
C9 C8 Tb1 176.6(2) . . ?
C8 C9 C10 112.4(3) . . ?
C11 C10 C9 114.6(3) 2_767 . ?
O8 C11 O7 119.2(3) . 2_667 ?
O8 C11 C10 121.2(3) . 2_767 ?
O7 C11 C10 119.6(3) 2_667 2_767 ?
O8 C11 Tb1 56.82(17) . . ?
O7 C11 Tb1 62.42(17) 2_667 . ?
C10 C11 Tb1 177.9(2) 2_767 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1478855'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu Dy2 N2 O24'
_chemical_formula_weight         1095.02

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3769(5)
_cell_length_b                   8.9671(7)
_cell_length_c                   13.3816(10)
_cell_angle_alpha                89.7360(10)
_cell_angle_beta                 85.9880(10)
_cell_angle_gamma                89.3680(10)
_cell_volume                     763.26(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3608
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      28.15

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             529
_exptl_absorpt_coefficient_mu    5.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.6934
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5513
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.15
_reflns_number_total             3731
_reflns_number_gt                3414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0216P)²+0.4267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3731
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.11094(2) 0.333139(15) 0.397805(10) 0.01304(5) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.0000 0.0000 0.02363(12) Uani 1 2 d S . .
O1W O 1.4232(4) 0.2058(3) 0.33083(17) 0.0261(5) Uani 1 1 d . . .
H1WA H 1.4303 0.2015 0.2672 0.031 Uiso 1 1 d R . .
H1WB H 1.5287 0.2144 0.3511 0.031 Uiso 1 1 d R . .
O1 O 0.6496(4) -0.0635(3) 0.11438(17) 0.0249(5) Uani 1 1 d . . .
C1 C 0.8596(5) 0.1385(3) 0.0551(2) 0.0167(6) Uani 1 1 d . . .
N1 N 0.7287(4) 0.1439(3) -0.02007(19) 0.0191(5) Uani 1 1 d . . .
O2 O 0.9271(4) -0.0080(3) 0.19813(16) 0.0244(5) Uani 1 1 d . . .
C2 C 1.0283(5) 0.2329(3) 0.0581(2) 0.0173(6) Uani 1 1 d . . .
O2W O 0.9040(4) 0.1194(3) 0.37614(17) 0.0284(5) Uani 1 1 d . . .
H2WA H 0.9115 0.0895 0.3158 0.034 Uiso 1 1 d R . .
H2WB H 0.8907 0.0431 0.4139 0.034 Uiso 1 1 d R . .
O3 O 1.3505(4) 0.1950(3) 0.13288(18) 0.0307(6) Uani 1 1 d . . .
O3W O 0.7951(4) 0.4400(3) 0.34538(18) 0.0316(6) Uani 1 1 d . . .
H3WA H 0.7514 0.4374 0.2926 0.038 Uiso 1 1 d R . .
H3WB H 0.7055 0.4772 0.3885 0.038 Uiso 1 1 d R . .
C3 C 1.0703(5) 0.3289(4) -0.0236(2) 0.0228(7) Uani 1 1 d . . .
H3A H 1.1885 0.3889 -0.0267 0.027 Uiso 1 1 calc R . .
O4 O 1.0832(3) 0.2999(2) 0.22329(15) 0.0203(5) Uani 1 1 d . . .
C4 C 0.9345(6) 0.3335(4) -0.0997(2) 0.0257(7) Uani 1 1 d . . .
H4A H 0.9589 0.3977 -0.1539 0.031 Uiso 1 1 calc R . .
O4W O 0.4013(4) 0.5315(3) 0.8345(2) 0.0392(7) Uani 1 1 d . . .
H4WA H 0.3810 0.6092 0.8702 0.047 Uiso 1 1 d R . .
H4WB H 0.5162 0.4913 0.8498 0.047 Uiso 1 1 d R . .
O5 O 1.1959(4) 0.1429(2) 0.52620(17) 0.0228(5) Uani 1 1 d . . .
C5 C 0.7625(5) 0.2417(4) -0.0940(2) 0.0246(7) Uani 1 1 d . . .
H5A H 0.6672 0.2484 -0.1434 0.030 Uiso 1 1 calc R . .
O6 O 1.3725(3) 0.3508(2) 0.51909(16) 0.0188(4) Uani 1 1 d . . .
C6 C 0.8100(5) 0.0136(3) 0.1300(2) 0.0177(6) Uani 1 1 d . . .
C7 C 1.1650(5) 0.2403(3) 0.1458(2) 0.0171(6) Uani 1 1 d . . .
O7 O 0.8902(3) 0.3927(2) 0.54376(16) 0.0197(5) Uani 1 1 d . . .
C8 C 1.3333(5) 0.2245(3) 0.5594(2) 0.0171(6) Uani 1 1 d . . .
O8 O 1.3021(4) 0.5457(2) 0.32197(16) 0.0214(5) Uani 1 1 d . . .
C9 C 1.4547(5) 0.1778(4) 0.6477(2) 0.0204(6) Uani 1 1 d . . .
H9A H 1.4259 0.0741 0.6635 0.025 Uiso 1 1 calc R . .
H9B H 1.4069 0.2370 0.7056 0.025 Uiso 1 1 calc R . .
C10 C 1.6909(5) 0.1972(3) 0.6271(2) 0.0184(6) Uani 1 1 d . . .
H10A H 1.7617 0.1520 0.6817 0.022 Uiso 1 1 calc R . .
H10B H 1.7357 0.1436 0.5664 0.022 Uiso 1 1 calc R . .
C11 C 0.7601(4) 0.3564(3) 0.6155(2) 0.0148(6) Uani 1 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
Dy1 O2W 2.369(2) . ?
Dy1 O3W 2.370(2) . ?
Dy1 O4 2.375(2) . ?
Dy1 O7 2.385(2) . ?
Dy1 O1W 2.404(2) . ?
Dy1 O6 2.414(2) . ?
Dy1 O8 2.451(2) . ?
Dy1 O5 2.498(2) . ?
Dy1 O7 2.583(2) 2_766 ?
Dy1 C8 2.831(3) . ?
Dy1 C11 2.913(3) 2_766 ?
Cu1 O1 1.939(2) . ?
Cu1 O1 1.939(2) 2_655 ?
Cu1 N1 1.962(3) . ?
Cu1 N1 1.962(3) 2_655 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.7481 . ?
O1 C6 1.271(4) . ?
C1 N1 1.351(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.520(4) . ?
N1 C5 1.327(4) . ?
O2 C6 1.232(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.512(4) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3 C7 1.248(4) . ?
O3W H3WA 0.7782 . ?
O3W H3WB 0.8500 . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
O4 C7 1.248(4) . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9300 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O5 C8 1.254(4) . ?
C5 H5A 0.9300 . ?
O6 C8 1.272(4) . ?
O7 C11 1.268(3) . ?
O7 Dy1 2.583(2) 2_766 ?
C8 C9 1.512(4) . ?
O8 C11 1.257(4) 2_766 ?
C9 C10 1.524(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.503(4) 1_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O8 1.257(4) 2_766 ?
C11 C10 1.503(4) 1_455 ?
C11 Dy1 2.913(3) 2_766 ?

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
O2W Dy1 O3W 78.03(9) . . ?
O2W Dy1 O4 72.09(8) . . ?
O3W Dy1 O4 68.72(8) . . ?
O2W Dy1 O7 88.77(8) . . ?
O3W Dy1 O7 71.96(8) . . ?
O4 Dy1 O7 138.92(8) . . ?
O2W Dy1 O1W 91.54(9) . . ?
O3W Dy1 O1W 140.57(8) . . ?
O4 Dy1 O1W 71.88(8) . . ?
O7 Dy1 O1W 146.55(8) . . ?
O2W Dy1 O6 124.15(8) . . ?
O3W Dy1 O6 144.13(8) . . ?
O4 Dy1 O6 140.68(7) . . ?
O7 Dy1 O6 80.13(7) . . ?
O1W Dy1 O6 72.14(8) . . ?
O2W Dy1 O8 148.38(8) . . ?
O3W Dy1 O8 88.76(9) . . ?
O4 Dy1 O8 76.36(8) . . ?
O7 Dy1 O8 114.47(7) . . ?
O1W Dy1 O8 80.56(8) . . ?
O6 Dy1 O8 82.64(7) . . ?
O2W Dy1 O5 71.41(8) . . ?
O3W Dy1 O5 134.43(8) . . ?
O4 Dy1 O5 128.50(8) . . ?
O7 Dy1 O5 74.36(7) . . ?
O1W Dy1 O5 74.09(8) . . ?
O6 Dy1 O5 52.84(7) . . ?
O8 Dy1 O5 133.50(7) . . ?
O2W Dy1 O7 145.55(8) . 2_766 ?
O3W Dy1 O7 74.33(8) . 2_766 ?
O4 Dy1 O7 115.06(7) . 2_766 ?
O7 Dy1 O7 63.41(8) . 2_766 ?
O1W Dy1 O7 122.90(8) . 2_766 ?
O6 Dy1 O7 73.22(7) . 2_766 ?
O8 Dy1 O7 51.07(7) . 2_766 ?
O5 Dy1 O7 115.70(7) . 2_766 ?
O2W Dy1 C8 97.65(8) . . ?
O3W Dy1 C8 147.07(8) . . ?
O4 Dy1 C8 141.54(8) . . ?
O7 Dy1 C8 75.34(8) . . ?
O1W Dy1 C8 71.47(8) . . ?
O6 Dy1 C8 26.57(8) . . ?
O8 Dy1 C8 108.47(8) . . ?
O5 Dy1 C8 26.27(8) . . ?
O7 Dy1 C8 94.54(8) 2_766 . ?
O2W Dy1 C11 158.70(8) . 2_766 ?
O3W Dy1 C11 81.18(9) . 2_766 ?
O4 Dy1 C11 96.05(8) . 2_766 ?
O7 Dy1 C11 89.21(8) . 2_766 ?
O1W Dy1 C11 101.68(8) . 2_766 ?
O6 Dy1 C11 76.27(7) . 2_766 ?
O8 Dy1 C11 25.28(7) . 2_766 ?
O5 Dy1 C11 128.14(8) . 2_766 ?
O7 Dy1 C11 25.79(7) 2_766 2_766 ?
C8 Dy1 C11 102.33(8) . 2_766 ?
O1 Cu1 O1 180.0 . 2_655 ?
O1 Cu1 N1 83.99(10) . . ?
O1 Cu1 N1 96.00(10) 2_655 . ?
O1 Cu1 N1 96.01(10) . 2_655 ?
O1 Cu1 N1 83.99(10) 2_655 2_655 ?
N1 Cu1 N1 180.0 . 2_655 ?
Dy1 O1W H1WA 112.4 . . ?
Dy1 O1W H1WB 123.6 . . ?
H1WA O1W H1WB 112.5 . . ?
C6 O1 Cu1 114.71(19) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 C6 113.5(3) . . ?
C2 C1 C6 124.4(3) . . ?
C5 N1 C1 119.7(3) . . ?
C5 N1 Cu1 128.4(2) . . ?
C1 N1 Cu1 111.9(2) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 C7 123.3(3) . . ?
C3 C2 C7 118.9(3) . . ?
Dy1 O2W H2WA 112.5 . . ?
Dy1 O2W H2WB 128.0 . . ?
H2WA O2W H2WB 107.7 . . ?
Dy1 O3W H3WA 128.3 . . ?
Dy1 O3W H3WB 119.8 . . ?
H3WA O3W H3WB 111.4 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C7 O4 Dy1 144.9(2) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
H4WA O4W H4WB 107.7 . . ?
C8 O5 Dy1 91.86(17) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C8 O6 Dy1 95.31(18) . . ?
O2 C6 O1 125.2(3) . . ?
O2 C6 C1 119.2(3) . . ?
O1 C6 C1 115.6(3) . . ?
O4 C7 O3 126.0(3) . . ?
O4 C7 C2 116.0(3) . . ?
O3 C7 C2 117.9(3) . . ?
C11 O7 Dy1 151.7(2) . . ?
C11 O7 Dy1 91.76(17) . 2_766 ?
Dy1 O7 Dy1 116.59(8) . 2_766 ?
O5 C8 O6 120.0(3) . . ?
O5 C8 C9 121.8(3) . . ?
O6 C8 C9 118.2(3) . . ?
O5 C8 Dy1 61.87(16) . . ?
O6 C8 Dy1 58.12(15) . . ?
C9 C8 Dy1 175.9(2) . . ?
C11 O8 Dy1 98.35(17) 2_766 . ?
C8 C9 C10 112.3(3) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.6(3) 1_655 . ?
C11 C10 H10A 108.6 1_655 . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 1_655 . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O8 C11 O7 118.8(3) 2_766 . ?
O8 C11 C10 121.3(3) 2_766 1_455 ?
O7 C11 C10 119.8(3) . 1_455 ?
O8 C11 Dy1 56.37(15) 2_766 2_766 ?
O7 C11 Dy1 62.44(15) . 2_766 ?
C10 C11 Dy1 177.5(2) 1_455 2_766 ?

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
O1 Cu1 O1 C6 -52(11) 2_655 . . . ?
N1 Cu1 O1 C6 3.8(2) . . . . ?
N1 Cu1 O1 C6 -176.2(2) 2_655 . . . ?
C2 C1 N1 C5 0.4(5) . . . . ?
C6 C1 N1 C5 -175.8(3) . . . . ?
C2 C1 N1 Cu1 -178.1(2) . . . . ?
C6 C1 N1 Cu1 5.7(3) . . . . ?
O1 Cu1 N1 C5 176.4(3) . . . . ?
O1 Cu1 N1 C5 -3.6(3) 2_655 . . . ?
N1 Cu1 N1 C5 38(7) 2_655 . . . ?
O1 Cu1 N1 C1 -5.2(2) . . . . ?
O1 Cu1 N1 C1 174.8(2) 2_655 . . . ?
N1 Cu1 N1 C1 -144(7) 2_655 . . . ?
N1 C1 C2 C3 -4.5(5) . . . . ?
C6 C1 C2 C3 171.3(3) . . . . ?
N1 C1 C2 C7 173.8(3) . . . . ?
C6 C1 C2 C7 -10.4(5) . . . . ?
C1 C2 C3 C4 4.7(5) . . . . ?
C7 C2 C3 C4 -173.7(3) . . . . ?
O2W Dy1 O4 C7 -90.5(4) . . . . ?
O3W Dy1 O4 C7 -174.3(4) . . . . ?
O7 Dy1 O4 C7 -156.6(3) . . . . ?
O1W Dy1 O4 C7 7.3(3) . . . . ?
O6 Dy1 O4 C7 31.9(4) . . . . ?
O8 Dy1 O4 C7 91.6(4) . . . . ?
O5 Dy1 O4 C7 -43.8(4) . . . . ?
O7 Dy1 O4 C7 125.8(3) 2_766 . . . ?
C8 Dy1 O4 C7 -11.0(4) . . . . ?
C11 Dy1 O4 C7 107.6(4) 2_766 . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
O2W Dy1 O5 C8 177.5(2) . . . . ?
O3W Dy1 O5 C8 -132.03(18) . . . . ?
O4 Dy1 O5 C8 130.48(18) . . . . ?
O7 Dy1 O5 C8 -88.47(18) . . . . ?
O1W Dy1 O5 C8 80.27(18) . . . . ?
O6 Dy1 O5 C8 0.88(17) . . . . ?
O8 Dy1 O5 C8 20.6(2) . . . . ?
O7 Dy1 O5 C8 -39.0(2) 2_766 . . . ?
C11 Dy1 O5 C8 -12.2(2) 2_766 . . . ?
C1 N1 C5 C4 3.6(5) . . . . ?
Cu1 N1 C5 C4 -178.2(3) . . . . ?
C3 C4 C5 N1 -3.2(5) . . . . ?
O2W Dy1 O6 C8 -4.8(2) . . . . ?
O3W Dy1 O6 C8 115.9(2) . . . . ?
O4 Dy1 O6 C8 -108.77(19) . . . . ?
O7 Dy1 O6 C8 76.92(18) . . . . ?
O1W Dy1 O6 C8 -84.15(18) . . . . ?
O8 Dy1 O6 C8 -166.55(18) . . . . ?
O5 Dy1 O6 C8 -0.87(16) . . . . ?
O7 Dy1 O6 C8 141.97(18) 2_766 . . . ?
C11 Dy1 O6 C8 168.53(19) 2_766 . . . ?
Cu1 O1 C6 O2 -179.7(2) . . . . ?
Cu1 O1 C6 C1 -1.6(3) . . . . ?
N1 C1 C6 O2 175.4(3) . . . . ?
C2 C1 C6 O2 -0.7(5) . . . . ?
N1 C1 C6 O1 -2.8(4) . . . . ?
C2 C1 C6 O1 -179.0(3) . . . . ?
Dy1 O4 C7 O3 -19.9(6) . . . . ?
Dy1 O4 C7 C2 164.6(2) . . . . ?
C1 C2 C7 O4 -72.0(4) . . . . ?
C3 C2 C7 O4 106.3(3) . . . . ?
C1 C2 C7 O3 112.0(4) . . . . ?
C3 C2 C7 O3 -69.6(4) . . . . ?
O2W Dy1 O7 C11 21.7(4) . . . . ?
O3W Dy1 O7 C11 99.5(4) . . . . ?
O4 Dy1 O7 C11 82.2(4) . . . . ?
O1W Dy1 O7 C11 -69.2(4) . . . . ?
O6 Dy1 O7 C11 -103.3(4) . . . . ?
O8 Dy1 O7 C11 179.5(4) . . . . ?
O5 Dy1 O7 C11 -49.3(4) . . . . ?
O7 Dy1 O7 C11 -179.4(5) 2_766 . . . ?
C8 Dy1 O7 C11 -76.5(4) . . . . ?
C11 Dy1 O7 C11 -179.5(4) 2_766 . . . ?
O2W Dy1 O7 Dy1 -158.92(10) . . . 2_766 ?
O3W Dy1 O7 Dy1 -81.11(10) . . . 2_766 ?
O4 Dy1 O7 Dy1 -98.43(13) . . . 2_766 ?
O1W Dy1 O7 Dy1 110.15(14) . . . 2_766 ?
O6 Dy1 O7 Dy1 76.08(9) . . . 2_766 ?
O8 Dy1 O7 Dy1 -1.09(12) . . . 2_766 ?
O5 Dy1 O7 Dy1 130.06(11) . . . 2_766 ?
O7 Dy1 O7 Dy1 0.000(2) 2_766 . . 2_766 ?
C8 Dy1 O7 Dy1 102.85(11) . . . 2_766 ?
C11 Dy1 O7 Dy1 -0.12(10) 2_766 . . 2_766 ?
Dy1 O5 C8 O6 -1.5(3) . . . . ?
Dy1 O5 C8 C9 177.9(3) . . . . ?
Dy1 O6 C8 O5 1.6(3) . . . . ?
Dy1 O6 C8 C9 -177.9(2) . . . . ?
O2W Dy1 C8 O5 -2.42(19) . . . . ?
O3W Dy1 C8 O5 77.4(2) . . . . ?
O4 Dy1 C8 O5 -73.2(2) . . . . ?
O7 Dy1 C8 O5 84.29(18) . . . . ?
O1W Dy1 C8 O5 -91.48(19) . . . . ?
O6 Dy1 C8 O5 -178.4(3) . . . . ?
O8 Dy1 C8 O5 -164.36(17) . . . . ?
O7 Dy1 C8 O5 145.29(18) 2_766 . . . ?
C11 Dy1 C8 O5 170.17(17) 2_766 . . . ?
O2W Dy1 C8 O6 176.01(17) . . . . ?
O3W Dy1 C8 O6 -104.2(2) . . . . ?
O4 Dy1 C8 O6 105.26(19) . . . . ?
O7 Dy1 C8 O6 -97.28(18) . . . . ?
O1W Dy1 C8 O6 86.95(18) . . . . ?
O8 Dy1 C8 O6 14.07(19) . . . . ?
O5 Dy1 C8 O6 178.4(3) . . . . ?
O7 Dy1 C8 O6 -36.28(18) 2_766 . . . ?
C11 Dy1 C8 O6 -11.40(19) 2_766 . . . ?
O2W Dy1 C8 C9 -157(3) . . . . ?
O3W Dy1 C8 C9 -77(3) . . . . ?
O4 Dy1 C8 C9 132(3) . . . . ?
O7 Dy1 C8 C9 -70(3) . . . . ?
O1W Dy1 C8 C9 114(3) . . . . ?
O6 Dy1 C8 C9 27(3) . . . . ?
O8 Dy1 C8 C9 41(3) . . . . ?
O5 Dy1 C8 C9 -154(3) . . . . ?
O7 Dy1 C8 C9 -9(3) 2_766 . . . ?
C11 Dy1 C8 C9 16(3) 2_766 . . . ?
O2W Dy1 O8 C11 136.24(19) . . . 2_766 ?
O3W Dy1 O8 C11 71.75(18) . . . 2_766 ?
O4 Dy1 O8 C11 140.14(19) . . . 2_766 ?
O7 Dy1 O8 C11 2.3(2) . . . 2_766 ?
O1W Dy1 O8 C11 -146.36(18) . . . 2_766 ?
O6 Dy1 O8 C11 -73.34(18) . . . 2_766 ?
O5 Dy1 O8 C11 -89.10(19) . . . 2_766 ?
O7 Dy1 O8 C11 1.01(16) 2_766 . . 2_766 ?
C8 Dy1 O8 C11 -79.64(18) . . . 2_766 ?
O5 C8 C9 C10 131.0(3) . . . . ?
O6 C8 C9 C10 -49.5(4) . . . . ?
Dy1 C8 C9 C10 -76(3) . . . . ?
C8 C9 C10 C11 66.9(4) . . . 1_655 ?
Dy1 O7 C11 O8 177.8(3) . . . 2_766 ?
Dy1 O7 C11 O8 -1.7(3) 2_766 . . 2_766 ?
Dy1 O7 C11 C10 0.5(6) . . . 1_455 ?
Dy1 O7 C11 C10 -178.9(2) 2_766 . . 1_455 ?
Dy1 O7 C11 Dy1 179.5(4) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1478856'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cu Er2 N2 O24'
_chemical_formula_weight         1104.54

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3612(4)
_cell_length_b                   8.9542(5)
_cell_length_c                   13.3901(8)
_cell_angle_alpha                89.7080(10)
_cell_angle_beta                 86.0660(10)
_cell_angle_gamma                89.3430(10)
_cell_volume                     760.84(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3493
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             533
_exptl_absorpt_coefficient_mu    6.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_T_max  0.6682
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5687
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.42
_reflns_number_total             3814
_reflns_number_gt                3550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+0.3587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3814
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.61078(2) 0.666760(14) 0.101803(10) 0.01275(4) Uani 1 1 d . . .
Cu1 Cu 0.0000 1.0000 0.5000 0.02296(12) Uani 1 2 d S . .
O1 O -0.1501(4) 1.0646(3) 0.38579(17) 0.0239(5) Uani 1 1 d . . .
O1W O -0.9207(4) 0.7929(3) 0.16769(18) 0.0258(5) Uani 1 1 d . . .
H1WA H -0.9382 0.8199 0.2248 0.031 Uiso 1 1 d R . .
H1WB H -1.0294 0.7806 0.1483 0.031 Uiso 1 1 d R . .
N1 N -0.2295(4) 0.8555(3) 0.51979(19) 0.0177(5) Uani 1 1 d . . .
C1 C -0.3597(5) 0.8615(3) 0.4443(2) 0.0170(6) Uani 1 1 d . . .
O2 O -0.4268(4) 1.0080(3) 0.30084(17) 0.0240(5) Uani 1 1 d . . .
O2W O -0.4045(4) 0.8781(2) 0.12412(17) 0.0259(5) Uani 1 1 d . . .
H2WA H -0.4199 0.9091 0.1841 0.031 Uiso 1 1 d R . .
H2WB H -0.3835 0.9537 0.0862 0.031 Uiso 1 1 d R . .
C2 C -0.5292(5) 0.7664(3) 0.4412(2) 0.0164(6) Uani 1 1 d . . .
O3W O -0.2972(4) 0.5608(3) 0.15364(18) 0.0302(6) Uani 1 1 d . . .
H3WA H -0.2572 0.5428 0.2160 0.036 Uiso 1 1 d R . .
H3WB H -0.2475 0.4905 0.1164 0.036 Uiso 1 1 d R . .
O3 O -0.8522(4) 0.8052(3) 0.36558(19) 0.0296(6) Uani 1 1 d . . .
C3 C -0.5729(5) 0.6708(3) 0.5231(2) 0.0216(7) Uani 1 1 d . . .
H3A H -0.6921 0.6114 0.5262 0.026 Uiso 1 1 calc R . .
O4 O -0.5832(3) 0.6997(2) 0.27520(16) 0.0194(5) Uani 1 1 d . . .
C4 C -0.4367(5) 0.6661(4) 0.5991(3) 0.0248(7) Uani 1 1 d . . .
H4A H -0.4616 0.6015 0.6531 0.030 Uiso 1 1 calc R . .
O4W O 0.9012(4) 0.5298(3) 0.3334(2) 0.0378(6) Uani 1 1 d . . .
H4WA H 0.9388 0.6259 0.3549 0.045 Uiso 1 1 d R . .
H4WB H 0.9717 0.5557 0.3820 0.045 Uiso 1 1 d R . .
O5 O -1.3061(4) 0.1425(2) 0.02593(17) 0.0222(5) Uani 1 1 d . . .
C5 C -0.2641(5) 0.7576(4) 0.5944(2) 0.0234(7) Uani 1 1 d . . .
H5A H -0.1695 0.7510 0.6443 0.028 Uiso 1 1 calc R . .
O6 O -1.1308(3) 0.3517(2) 0.01875(16) 0.0187(4) Uani 1 1 d . . .
C6 C -0.3098(5) 0.9865(3) 0.3693(2) 0.0168(6) Uani 1 1 d . . .
O7 O -0.6090(3) 0.3917(2) 0.04255(16) 0.0197(5) Uani 1 1 d . . .
C7 C -0.6659(5) 0.7603(3) 0.3533(2) 0.0170(6) Uani 1 1 d . . .
O8 O -0.8003(3) 0.4555(2) 0.17657(17) 0.0208(5) Uani 1 1 d . . .
C8 C -1.1675(5) 0.2253(3) 0.0594(2) 0.0162(6) Uani 1 1 d . . .
C9 C -1.0473(5) 0.1789(4) 0.1476(2) 0.0194(6) Uani 1 1 d . . .
H9A H -1.0767 0.0751 0.1636 0.023 Uiso 1 1 calc R . .
H9B H -1.0954 0.2385 0.2052 0.023 Uiso 1 1 calc R . .
C10 C -0.8092(5) 0.1977(3) 0.1276(2) 0.0173(6) Uani 1 1 d . . .
H10A H -0.7392 0.1538 0.1829 0.021 Uiso 1 1 calc R . .
H10B H -0.7637 0.1423 0.0677 0.021 Uiso 1 1 calc R . .
C11 C -0.7392(4) 0.3564(3) 0.1143(2) 0.0137(5) Uani 1 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
Er1 O3W 2.346(2) . ?
Er1 O2W 2.347(2) . ?
Er1 O4 2.361(2) . ?
Er1 O7 2.364(2) 2_465 ?
Er1 O1W 2.380(2) . ?
Er1 O6 2.389(2) 2_365 ?
Er1 O8 2.429(2) . ?
Er1 O5 2.489(2) 2_365 ?
Er1 O7 2.591(2) . ?
Er1 C8 2.819(3) 2_365 ?
Er1 C11 2.906(3) . ?
Cu1 O1 1.940(2) 2_576 ?
Cu1 O1 1.940(2) . ?
Cu1 N1 1.965(3) . ?
Cu1 N1 1.965(3) 2_576 ?
O1 C6 1.272(4) . ?
O1W H1WA 0.8030 . ?
O1W H1WB 0.7643 . ?
N1 C5 1.335(4) . ?
N1 C1 1.350(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.522(4) . ?
O2 C6 1.232(4) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
C2 C3 1.403(4) . ?
C2 C7 1.512(4) . ?
O3W H3WA 0.9027 . ?
O3W H3WB 0.8499 . ?
O3 C7 1.247(4) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
O4 C7 1.260(4) . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9300 . ?
O4W H4WA 0.9467 . ?
O4W H4WB 0.8504 . ?
O5 C8 1.265(4) . ?
O5 Er1 2.489(2) 2_365 ?
C5 H5A 0.9300 . ?
O6 C8 1.270(4) . ?
O6 Er1 2.389(2) 2_365 ?
O7 C11 1.265(3) . ?
O7 Er1 2.364(2) 2_465 ?
O8 C11 1.261(3) . ?
C8 C9 1.505(4) . ?
C8 Er1 2.819(3) 2_365 ?
C9 C10 1.531(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.501(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O3W Er1 O2W 77.76(9) . . ?
O3W Er1 O4 68.80(8) . . ?
O2W Er1 O4 71.85(8) . . ?
O3W Er1 O7 71.86(8) . 2_465 ?
O2W Er1 O7 88.72(8) . 2_465 ?
O4 Er1 O7 138.87(8) . 2_465 ?
O3W Er1 O1W 140.70(8) . . ?
O2W Er1 O1W 91.66(8) . . ?
O4 Er1 O1W 71.92(8) . . ?
O7 Er1 O1W 146.50(8) 2_465 . ?
O3W Er1 O6 143.77(8) . 2_365 ?
O2W Er1 O6 124.61(8) . 2_365 ?
O4 Er1 O6 140.89(7) . 2_365 ?
O7 Er1 O6 79.96(8) 2_465 2_365 ?
O1W Er1 O6 72.37(8) . 2_365 ?
O3W Er1 O8 88.76(9) . . ?
O2W Er1 O8 148.18(8) . . ?
O4 Er1 O8 76.42(7) . . ?
O7 Er1 O8 114.50(7) 2_465 . ?
O1W Er1 O8 80.65(8) . . ?
O6 Er1 O8 82.57(7) 2_365 . ?
O3W Er1 O5 134.11(8) . 2_365 ?
O2W Er1 O5 71.41(8) . 2_365 ?
O4 Er1 O5 128.34(7) . 2_365 ?
O7 Er1 O5 74.25(8) 2_465 2_365 ?
O1W Er1 O5 74.18(8) . 2_365 ?
O6 Er1 O5 53.28(7) 2_365 2_365 ?
O8 Er1 O5 133.83(7) . 2_365 ?
O3W Er1 O7 74.35(8) . . ?
O2W Er1 O7 145.34(8) . . ?
O4 Er1 O7 115.26(7) . . ?
O7 Er1 O7 63.34(8) 2_465 . ?
O1W Er1 O7 122.98(7) . . ?
O6 Er1 O7 72.86(7) 2_365 . ?
O8 Er1 O7 51.18(7) . . ?
O5 Er1 O7 115.71(7) 2_365 . ?
O3W Er1 C8 146.92(9) . 2_365 ?
O2W Er1 C8 98.04(8) . 2_365 ?
O4 Er1 C8 141.64(8) . 2_365 ?
O7 Er1 C8 75.28(8) 2_465 2_365 ?
O1W Er1 C8 71.51(8) . 2_365 ?
O6 Er1 C8 26.63(8) 2_365 2_365 ?
O8 Er1 C8 108.42(8) . 2_365 ?
O5 Er1 C8 26.65(7) 2_365 2_365 ?
O7 Er1 C8 94.29(8) . 2_365 ?
O3W Er1 C11 81.20(8) . . ?
O2W Er1 C11 158.45(8) . . ?
O4 Er1 C11 96.23(8) . . ?
O7 Er1 C11 89.15(8) 2_465 . ?
O1W Er1 C11 101.79(8) . . ?
O6 Er1 C11 76.00(7) 2_365 . ?
O8 Er1 C11 25.38(7) . . ?
O5 Er1 C11 128.30(7) 2_365 . ?
O7 Er1 C11 25.81(7) . . ?
C8 Er1 C11 102.14(8) 2_365 . ?
O1 Cu1 O1 180.000(1) 2_576 . ?
O1 Cu1 N1 95.91(10) 2_576 . ?
O1 Cu1 N1 84.09(10) . . ?
O1 Cu1 N1 84.09(10) 2_576 2_576 ?
O1 Cu1 N1 95.91(10) . 2_576 ?
N1 Cu1 N1 179.999(2) . 2_576 ?
C6 O1 Cu1 114.7(2) . . ?
Er1 O1W H1WA 123.5 . . ?
Er1 O1W H1WB 123.1 . . ?
H1WA O1W H1WB 107.6 . . ?
C5 N1 C1 120.1(3) . . ?
C5 N1 Cu1 128.3(2) . . ?
C1 N1 Cu1 111.6(2) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C6 113.9(3) . . ?
C2 C1 C6 124.5(3) . . ?
Er1 O2W H2WA 111.1 . . ?
Er1 O2W H2WB 129.6 . . ?
H2WA O2W H2WB 107.7 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C7 122.9(3) . . ?
C3 C2 C7 119.1(3) . . ?
Er1 O3W H3WA 129.8 . . ?
Er1 O3W H3WB 114.0 . . ?
H3WA O3W H3WB 107.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C7 O4 Er1 144.8(2) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
H4WA O4W H4WB 49.6 . . ?
C8 O5 Er1 91.36(18) . 2_365 ?
N1 C5 C4 121.3(3) . . ?
N1 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C8 O6 Er1 95.91(18) . 2_365 ?
O2 C6 O1 125.3(3) . . ?
O2 C6 C1 119.2(3) . . ?
O1 C6 C1 115.4(3) . . ?
C11 O7 Er1 152.20(19) . 2_465 ?
C11 O7 Er1 91.14(17) . . ?
Er1 O7 Er1 116.66(8) 2_465 . ?
O3 C7 O4 125.6(3) . . ?
O3 C7 C2 118.3(3) . . ?
O4 C7 C2 115.9(3) . . ?
C11 O8 Er1 98.97(17) . . ?
O5 C8 O6 119.4(3) . . ?
O5 C8 C9 121.5(3) . . ?
O6 C8 C9 119.0(3) . . ?
O5 C8 Er1 61.99(17) . 2_365 ?
O6 C8 Er1 57.46(16) . 2_365 ?
C9 C8 Er1 176.0(2) . 2_365 ?
C8 C9 C10 112.4(3) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.7(2) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O8 C11 O7 118.7(3) . . ?
O8 C11 C10 121.0(3) . . ?
O7 C11 C10 120.3(3) . . ?
O8 C11 Er1 55.65(14) . . ?
O7 C11 Er1 63.05(15) . . ?
C10 C11 Er1 176.4(2) . . ?

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
O1 Cu1 O1 C6 -110(100) 2_576 . . . ?
N1 Cu1 O1 C6 -4.5(2) . . . . ?
N1 Cu1 O1 C6 175.5(2) 2_576 . . . ?
O1 Cu1 N1 C5 4.3(3) 2_576 . . . ?
O1 Cu1 N1 C5 -175.7(3) . . . . ?
N1 Cu1 N1 C5 -78(22) 2_576 . . . ?
O1 Cu1 N1 C1 -174.5(2) 2_576 . . . ?
O1 Cu1 N1 C1 5.5(2) . . . . ?
N1 Cu1 N1 C1 103(22) 2_576 . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
Cu1 N1 C1 C2 178.1(2) . . . . ?
C5 N1 C1 C6 175.5(3) . . . . ?
Cu1 N1 C1 C6 -5.6(3) . . . . ?
N1 C1 C2 C3 5.0(4) . . . . ?
C6 C1 C2 C3 -170.9(3) . . . . ?
N1 C1 C2 C7 -174.2(3) . . . . ?
C6 C1 C2 C7 9.9(5) . . . . ?
C1 C2 C3 C4 -5.3(4) . . . . ?
C7 C2 C3 C4 173.9(3) . . . . ?
O3W Er1 O4 C7 174.1(3) . . . . ?
O2W Er1 O4 C7 90.5(3) . . . . ?
O7 Er1 O4 C7 156.2(3) 2_465 . . . ?
O1W Er1 O4 C7 -7.5(3) . . . . ?
O6 Er1 O4 C7 -32.5(4) 2_365 . . . ?
O8 Er1 O4 C7 -91.9(3) . . . . ?
O5 Er1 O4 C7 43.9(4) 2_365 . . . ?
O7 Er1 O4 C7 -126.1(3) . . . . ?
C8 Er1 O4 C7 10.7(4) 2_365 . . . ?
C11 Er1 O4 C7 -107.9(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C1 N1 C5 C4 -3.2(5) . . . . ?
Cu1 N1 C5 C4 178.1(2) . . . . ?
C3 C4 C5 N1 2.8(5) . . . . ?
Cu1 O1 C6 O2 -179.9(2) . . . . ?
Cu1 O1 C6 C1 2.5(3) . . . . ?
N1 C1 C6 O2 -175.5(3) . . . . ?
C2 C1 C6 O2 0.7(5) . . . . ?
N1 C1 C6 O1 2.2(4) . . . . ?
C2 C1 C6 O1 178.4(3) . . . . ?
O3W Er1 O7 C11 102.39(18) . . . . ?
O2W Er1 O7 C11 139.98(18) . . . . ?
O4 Er1 O7 C11 45.58(19) . . . . ?
O7 Er1 O7 C11 179.6(2) 2_465 . . . ?
O1W Er1 O7 C11 -38.5(2) . . . . ?
O6 Er1 O7 C11 -93.22(18) 2_365 . . . ?
O8 Er1 O7 C11 1.05(16) . . . . ?
O5 Er1 O7 C11 -125.75(17) 2_365 . . . ?
C8 Er1 O7 C11 -109.22(18) 2_365 . . . ?
O3W Er1 O7 Er1 -77.23(11) . . . 2_465 ?
O2W Er1 O7 Er1 -39.64(18) . . . 2_465 ?
O4 Er1 O7 Er1 -134.03(9) . . . 2_465 ?
O7 Er1 O7 Er1 0.0 2_465 . . 2_465 ?
O1W Er1 O7 Er1 141.87(9) . . . 2_465 ?
O6 Er1 O7 Er1 87.17(10) 2_365 . . 2_465 ?
O8 Er1 O7 Er1 -178.56(15) . . . 2_465 ?
O5 Er1 O7 Er1 54.63(12) 2_365 . . 2_465 ?
C8 Er1 O7 Er1 71.17(11) 2_365 . . 2_465 ?
C11 Er1 O7 Er1 -179.6(2) . . . 2_465 ?
Er1 O4 C7 O3 20.2(5) . . . . ?
Er1 O4 C7 C2 -164.9(2) . . . . ?
C1 C2 C7 O3 -112.1(4) . . . . ?
C3 C2 C7 O3 68.7(4) . . . . ?
C1 C2 C7 O4 72.6(4) . . . . ?
C3 C2 C7 O4 -106.6(3) . . . . ?
O3W Er1 O8 C11 -71.86(18) . . . . ?
O2W Er1 O8 C11 -135.95(19) . . . . ?
O4 Er1 O8 C11 -140.34(19) . . . . ?
O7 Er1 O8 C11 -2.5(2) 2_465 . . . ?
O1W Er1 O8 C11 146.14(19) . . . . ?
O6 Er1 O8 C11 72.88(18) 2_365 . . . ?
O5 Er1 O8 C11 88.90(19) 2_365 . . . ?
O7 Er1 O8 C11 -1.07(16) . . . . ?
C8 Er1 O8 C11 79.33(19) 2_365 . . . ?
Er1 O5 C8 O6 -1.1(3) 2_365 . . . ?
Er1 O5 C8 C9 177.7(3) 2_365 . . . ?
Er1 O6 C8 O5 1.2(3) 2_365 . . . ?
Er1 O6 C8 C9 -177.7(2) 2_365 . . . ?
O5 C8 C9 C10 130.9(3) . . . . ?
O6 C8 C9 C10 -50.3(4) . . . . ?
Er1 C8 C9 C10 -79(3) 2_365 . . . ?
C8 C9 C10 C11 66.0(3) . . . . ?
Er1 O8 C11 O7 1.9(3) . . . . ?
Er1 O8 C11 C10 178.6(2) . . . . ?
Er1 O7 C11 O8 177.5(3) 2_465 . . . ?
Er1 O7 C11 O8 -1.8(3) . . . . ?
Er1 O7 C11 C10 0.8(6) 2_465 . . . ?
Er1 O7 C11 C10 -178.4(2) . . . . ?
Er1 O7 C11 Er1 179.3(4) 2_465 . . . ?
C9 C10 C11 O8 49.9(4) . . . . ?
C9 C10 C11 O7 -133.6(3) . . . . ?
C9 C10 C11 Er1 69(3) . . . . ?
O3W Er1 C11 O8 105.97(19) . . . . ?
O2W Er1 C11 O8 93.4(3) . . . . ?
O4 Er1 C11 O8 38.61(18) . . . . ?
O7 Er1 C11 O8 177.74(18) 2_465 . . . ?
O1W Er1 C11 O8 -34.17(19) . . . . ?
O6 Er1 C11 O8 -102.40(18) 2_365 . . . ?
O5 Er1 C11 O8 -113.21(18) 2_365 . . . ?
O7 Er1 C11 O8 178.1(3) . . . . ?
C8 Er1 C11 O8 -107.51(18) 2_365 . . . ?
O3W Er1 C11 O7 -72.12(17) . . . . ?
O2W Er1 C11 O7 -84.7(3) . . . . ?
O4 Er1 C11 O7 -139.47(17) . . . . ?
O7 Er1 C11 O7 -0.3(2) 2_465 . . . ?
O1W Er1 C11 O7 147.75(17) . . . . ?
O6 Er1 C11 O7 79.51(17) 2_365 . . . ?
O8 Er1 C11 O7 -178.1(3) . . . . ?
O5 Er1 C11 O7 68.70(19) 2_365 . . . ?
C8 Er1 C11 O7 74.40(18) 2_365 . . . ?
O3W Er1 C11 C10 86(3) . . . . ?
O2W Er1 C11 C10 73(3) . . . . ?
O4 Er1 C11 C10 18(3) . . . . ?
O7 Er1 C11 C10 158(3) 2_465 . . . ?
O1W Er1 C11 C10 -54(3) . . . . ?
O6 Er1 C11 C10 -123(3) 2_365 . . . ?
O8 Er1 C11 C10 -20(3) . . . . ?
O5 Er1 C11 C10 -133(3) 2_365 . . . ?
O7 Er1 C11 C10 158(3) . . . . ?
C8 Er1 C11 C10 -128(3) 2_365 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1478857'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cu Er2 N2 O18'
_chemical_formula_weight         996.44

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5822(4)
_cell_length_b                   8.0601(5)
_cell_length_c                   13.0454(8)
_cell_angle_alpha                102.8730(10)
_cell_angle_beta                 91.1570(10)
_cell_angle_gamma                101.7660(10)
_cell_volume                     658.96(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2761
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             473
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.6325
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4959
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         28.42
_reflns_number_total             3294
_reflns_number_gt                3019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.0064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3294
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.56144(2) 0.579623(19) 0.149575(12) 0.01626(5) Uani 1 1 d . . .
Cu1 Cu 0.0000 1.0000 0.5000 0.02225(14) Uani 1 2 d S . .
O1W O -0.2131(4) 0.7250(4) 0.1450(2) 0.0345(7) Uani 1 1 d . . .
H1WA H -0.1747 0.6841 0.0935 0.041 Uiso 1 1 d R . .
H1WB H -0.1163 0.7709 0.1811 0.041 Uiso 1 1 d R . .
O1 O -0.2033(4) 0.7856(3) 0.4424(2) 0.0214(5) Uani 1 1 d . . .
N1 N -0.2097(4) 1.1078(4) 0.4470(2) 0.0181(6) Uani 1 1 d . . .
C1 C -0.3679(5) 0.9897(4) 0.3882(3) 0.0150(6) Uani 1 1 d . . .
O2 O -0.4725(4) 0.6811(3) 0.32512(19) 0.0220(5) Uani 1 1 d . . .
C2 C -0.5328(5) 1.0409(4) 0.3443(3) 0.0169(7) Uani 1 1 d . . .
O3 O -0.8937(4) 0.9237(4) 0.3086(2) 0.0301(6) Uani 1 1 d . . .
C3 C -0.5279(6) 1.2185(5) 0.3632(3) 0.0219(7) Uani 1 1 d . . .
H3A H -0.6375 1.2567 0.3366 0.026 Uiso 1 1 calc R . .
O4 O -0.6847(4) 0.8229(3) 0.1907(2) 0.0260(6) Uani 1 1 d . . .
C4 C -0.3631(6) 1.3383(5) 0.4208(3) 0.0269(8) Uani 1 1 d . . .
H4A H -0.3575 1.4572 0.4311 0.032 Uiso 1 1 calc R . .
O5 O -0.5646(4) 0.6452(3) -0.0123(2) 0.0239(5) Uani 1 1 d . . .
C5 C -0.2047(6) 1.2776(5) 0.4632(3) 0.0262(8) Uani 1 1 d . . .
H5A H -0.0936 1.3570 0.5036 0.031 Uiso 1 1 calc R . .
O6 O -0.3982(6) 0.3569(4) 0.1779(2) 0.0465(9) Uani 1 1 d . . .
C6 C -0.3478(5) 0.8039(4) 0.3828(3) 0.0165(6) Uani 1 1 d . . .
O7 O -0.8182(5) 0.4182(4) 0.2336(2) 0.0400(8) Uani 1 1 d . . .
C7 C -0.7179(5) 0.9174(4) 0.2782(3) 0.0185(7) Uani 1 1 d . . .
O8 O -0.8668(4) 0.3810(4) 0.0641(2) 0.0342(7) Uani 1 1 d . . .
C8 C -0.3664(5) 0.2937(4) 0.0856(3) 0.0186(7) Uani 1 1 d . . .
C9 C -0.2566(5) 0.1450(4) 0.0616(3) 0.0221(7) Uani 1 1 d . . .
H9A H -0.2018 0.1370 -0.0073 0.026 Uiso 1 1 calc R . .
H9B H -0.3546 0.0367 0.0604 0.026 Uiso 1 1 calc R . .
C10 C -1.0782(5) 0.1717(5) 0.1452(3) 0.0251(8) Uani 1 1 d . . .
H10A H -1.1341 0.1801 0.2139 0.030 Uiso 1 1 calc R . .
H10B H -1.0149 0.0710 0.1307 0.030 Uiso 1 1 calc R . .
C11 C -0.9137(5) 0.3332(5) 0.1477(3) 0.0221(7) Uani 1 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
Er1 O4 2.234(3) . ?
Er1 O2 2.274(2) . ?
Er1 O5 2.289(3) . ?
Er1 O7 2.359(3) . ?
Er1 O1W 2.361(3) . ?
Er1 O6 2.363(3) . ?
Er1 O8 2.377(3) . ?
Er1 O5 2.531(3) 2_465 ?
Er1 C11 2.724(4) . ?
Er1 C8 2.837(3) . ?
Cu1 O1 1.944(2) 2_576 ?
Cu1 O1 1.944(2) . ?
Cu1 N1 1.964(3) . ?
Cu1 N1 1.964(3) 2_576 ?
O1W H1WA 0.7528 . ?
O1W H1WB 0.7608 . ?
O1 C6 1.268(4) . ?
N1 C5 1.330(5) . ?
N1 C1 1.349(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.516(5) . ?
O2 C6 1.237(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.517(5) . ?
O3 C7 1.238(4) . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9300 . ?
O4 C7 1.273(4) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9300 . ?
O5 C8 1.283(4) 2_465 ?
O5 Er1 2.531(3) 2_465 ?
C5 H5A 0.9300 . ?
O6 C8 1.238(5) . ?
O7 C11 1.255(4) . ?
O8 C11 1.259(5) . ?
C8 O5 1.283(4) 2_465 ?
C8 C9 1.501(5) . ?
C9 C10 1.534(5) 1_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.507(5) . ?
C10 C9 1.534(5) 1_455 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O4 Er1 O2 76.45(9) . . ?
O4 Er1 O5 80.52(9) . . ?
O2 Er1 O5 146.37(9) . . ?
O4 Er1 O7 94.57(12) . . ?
O2 Er1 O7 74.62(9) . . ?
O5 Er1 O7 131.88(9) . . ?
O4 Er1 O1W 94.97(10) . . ?
O2 Er1 O1W 79.80(10) . . ?
O5 Er1 O1W 78.14(10) . . ?
O7 Er1 O1W 149.70(10) . . ?
O4 Er1 O6 157.47(10) . . ?
O2 Er1 O6 81.04(10) . . ?
O5 Er1 O6 120.16(10) . . ?
O7 Er1 O6 78.34(13) . . ?
O1W Er1 O6 81.91(12) . . ?
O4 Er1 O8 99.59(11) . . ?
O2 Er1 O8 128.81(10) . . ?
O5 Er1 O8 78.85(10) . . ?
O7 Er1 O8 54.61(9) . . ?
O1W Er1 O8 150.23(10) . . ?
O6 Er1 O8 93.66(12) . . ?
O4 Er1 O5 149.23(9) . 2_465 ?
O2 Er1 O5 131.12(9) . 2_465 ?
O5 Er1 O5 68.72(10) . 2_465 ?
O7 Er1 O5 105.21(10) . 2_465 ?
O1W Er1 O5 79.78(9) . 2_465 ?
O6 Er1 O5 52.38(9) . 2_465 ?
O8 Er1 O5 74.42(10) . 2_465 ?
O4 Er1 C11 100.96(11) . . ?
O2 Er1 C11 102.02(10) . . ?
O5 Er1 C11 106.19(10) . . ?
O7 Er1 C11 27.40(10) . . ?
O1W Er1 C11 163.97(11) . . ?
O6 Er1 C11 82.65(12) . . ?
O8 Er1 C11 27.51(10) . . ?
O5 Er1 C11 87.38(10) 2_465 . ?
O4 Er1 C8 173.07(10) . . ?
O2 Er1 C8 105.33(9) . . ?
O5 Er1 C8 94.96(10) . . ?
O7 Er1 C8 92.36(11) . . ?
O1W Er1 C8 78.89(10) . . ?
O6 Er1 C8 25.53(10) . . ?
O8 Er1 C8 84.57(10) . . ?
O5 Er1 C8 26.88(9) 2_465 . ?
C11 Er1 C8 85.31(10) . . ?
O1 Cu1 O1 179.998(2) 2_576 . ?
O1 Cu1 N1 96.86(10) 2_576 . ?
O1 Cu1 N1 83.14(10) . . ?
O1 Cu1 N1 83.14(10) 2_576 2_576 ?
O1 Cu1 N1 96.86(10) . 2_576 ?
N1 Cu1 N1 180.00(17) . 2_576 ?
Er1 O1W H1WA 107.3 . . ?
Er1 O1W H1WB 141.3 . . ?
H1WA O1W H1WB 105.9 . . ?
C6 O1 Cu1 113.9(2) . . ?
C5 N1 C1 120.8(3) . . ?
C5 N1 Cu1 126.5(2) . . ?
C1 N1 Cu1 112.7(2) . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C6 112.4(3) . . ?
C2 C1 C6 126.2(3) . . ?
C6 O2 Er1 137.3(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 124.9(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C7 O4 Er1 132.6(2) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C8 O5 Er1 155.1(2) 2_465 . ?
C8 O5 Er1 90.0(2) 2_465 2_465 ?
Er1 O5 Er1 111.28(10) . 2_465 ?
N1 C5 C4 121.1(3) . . ?
N1 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C8 O6 Er1 99.2(2) . . ?
O2 C6 O1 124.0(3) . . ?
O2 C6 C1 120.0(3) . . ?
O1 C6 C1 116.0(3) . . ?
C11 O7 Er1 92.7(2) . . ?
O3 C7 O4 123.7(3) . . ?
O3 C7 C2 118.0(3) . . ?
O4 C7 C2 118.0(3) . . ?
C11 O8 Er1 91.8(2) . . ?
O6 C8 O5 118.3(3) . 2_465 ?
O6 C8 C9 119.9(3) . . ?
O5 C8 C9 121.8(3) 2_465 . ?
O6 C8 Er1 55.30(19) . . ?
O5 C8 Er1 63.13(18) 2_465 . ?
C9 C8 Er1 175.0(2) . . ?
C8 C9 C10 110.4(3) . 1_655 ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 1_655 . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 1_655 . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 112.5(3) . 1_455 ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 1_455 . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 1_455 . ?
H10A C10 H10B 107.8 . . ?
O7 C11 O8 119.6(3) . . ?
O7 C11 C10 119.7(4) . . ?
O8 C11 C10 120.8(3) . . ?
O7 C11 Er1 59.9(2) . . ?
O8 C11 Er1 60.70(19) . . ?
C10 C11 Er1 168.2(2) . . ?

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
O1 Cu1 O1 C6 152(4) 2_576 . . . ?
N1 Cu1 O1 C6 12.7(2) . . . . ?
N1 Cu1 O1 C6 -167.3(2) 2_576 . . . ?
O1 Cu1 N1 C5 -7.2(3) 2_576 . . . ?
O1 Cu1 N1 C5 172.8(3) . . . . ?
N1 Cu1 N1 C5 125(31) 2_576 . . . ?
O1 Cu1 N1 C1 171.9(2) 2_576 . . . ?
O1 Cu1 N1 C1 -8.1(2) . . . . ?
N1 Cu1 N1 C1 -56(31) 2_576 . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
Cu1 N1 C1 C2 179.4(3) . . . . ?
C5 N1 C1 C6 -177.9(3) . . . . ?
Cu1 N1 C1 C6 2.9(4) . . . . ?
O4 Er1 O2 C6 -70.9(3) . . . . ?
O5 Er1 O2 C6 -22.9(4) . . . . ?
O7 Er1 O2 C6 -169.7(3) . . . . ?
O1W Er1 O2 C6 26.7(3) . . . . ?
O6 Er1 O2 C6 110.1(3) . . . . ?
O8 Er1 O2 C6 -162.4(3) . . . . ?
O5 Er1 O2 C6 93.4(3) 2_465 . . . ?
C11 Er1 O2 C6 -169.5(3) . . . . ?
C8 Er1 O2 C6 102.1(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C2 C3 176.3(3) . . . . ?
N1 C1 C2 C7 -179.3(3) . . . . ?
C6 C1 C2 C7 -3.2(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C7 C2 C3 C4 -178.7(3) . . . . ?
O2 Er1 O4 C7 -15.5(3) . . . . ?
O5 Er1 O4 C7 -170.9(3) . . . . ?
O7 Er1 O4 C7 57.4(3) . . . . ?
O1W Er1 O4 C7 -93.8(3) . . . . ?
O6 Er1 O4 C7 -12.9(5) . . . . ?
O8 Er1 O4 C7 112.3(3) . . . . ?
O5 Er1 O4 C7 -172.1(3) 2_465 . . . ?
C11 Er1 O4 C7 84.3(3) . . . . ?
C8 Er1 O4 C7 -121.2(8) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
O4 Er1 O5 C8 -32.4(5) . . . 2_465 ?
O2 Er1 O5 C8 -79.5(6) . . . 2_465 ?
O7 Er1 O5 C8 55.3(6) . . . 2_465 ?
O1W Er1 O5 C8 -129.6(6) . . . 2_465 ?
O6 Er1 O5 C8 157.2(5) . . . 2_465 ?
O8 Er1 O5 C8 69.5(5) . . . 2_465 ?
O5 Er1 O5 C8 146.9(6) 2_465 . . 2_465 ?
C11 Er1 O5 C8 66.4(6) . . . 2_465 ?
C8 Er1 O5 C8 152.9(5) . . . 2_465 ?
O4 Er1 O5 Er1 -179.31(12) . . . 2_465 ?
O2 Er1 O5 Er1 133.54(14) . . . 2_465 ?
O7 Er1 O5 Er1 -91.67(15) . . . 2_465 ?
O1W Er1 O5 Er1 83.52(12) . . . 2_465 ?
O6 Er1 O5 Er1 10.28(17) . . . 2_465 ?
O8 Er1 O5 Er1 -77.47(12) . . . 2_465 ?
O5 Er1 O5 Er1 0.0 2_465 . . 2_465 ?
C11 Er1 O5 Er1 -80.56(12) . . . 2_465 ?
C8 Er1 O5 Er1 5.99(12) . . . 2_465 ?
C1 N1 C5 C4 0.5(6) . . . . ?
Cu1 N1 C5 C4 179.6(3) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
O4 Er1 O6 C8 -164.6(2) . . . . ?
O2 Er1 O6 C8 -162.0(3) . . . . ?
O5 Er1 O6 C8 -10.0(3) . . . . ?
O7 Er1 O6 C8 122.0(3) . . . . ?
O1W Er1 O6 C8 -81.1(3) . . . . ?
O8 Er1 O6 C8 69.3(3) . . . . ?
O5 Er1 O6 C8 2.2(2) 2_465 . . . ?
C11 Er1 O6 C8 94.5(3) . . . . ?
Er1 O2 C6 O1 -118.4(4) . . . . ?
Er1 O2 C6 C1 64.1(5) . . . . ?
Cu1 O1 C6 O2 167.8(3) . . . . ?
Cu1 O1 C6 C1 -14.5(4) . . . . ?
N1 C1 C6 O2 -174.5(3) . . . . ?
C2 C1 C6 O2 9.2(5) . . . . ?
N1 C1 C6 O1 7.8(4) . . . . ?
C2 C1 C6 O1 -168.6(3) . . . . ?
O4 Er1 O7 C11 105.1(2) . . . . ?
O2 Er1 O7 C11 179.7(3) . . . . ?
O5 Er1 O7 C11 23.7(3) . . . . ?
O1W Er1 O7 C11 -146.9(2) . . . . ?
O6 Er1 O7 C11 -96.6(2) . . . . ?
O8 Er1 O7 C11 6.5(2) . . . . ?
O5 Er1 O7 C11 -51.1(2) 2_465 . . . ?
C8 Er1 O7 C11 -75.1(2) . . . . ?
Er1 O4 C7 O3 -108.0(4) . . . . ?
Er1 O4 C7 C2 77.7(4) . . . . ?
C3 C2 C7 O3 -57.6(5) . . . . ?
C1 C2 C7 O3 122.0(4) . . . . ?
C3 C2 C7 O4 117.1(4) . . . . ?
C1 C2 C7 O4 -63.3(5) . . . . ?
O4 Er1 O8 C11 -95.3(2) . . . . ?
O2 Er1 O8 C11 -15.1(3) . . . . ?
O5 Er1 O8 C11 -173.6(2) . . . . ?
O7 Er1 O8 C11 -6.5(2) . . . . ?
O1W Er1 O8 C11 146.5(2) . . . . ?
O6 Er1 O8 C11 66.4(2) . . . . ?
O5 Er1 O8 C11 115.6(2) 2_465 . . . ?
C8 Er1 O8 C11 90.3(2) . . . . ?
Er1 O6 C8 O5 -3.8(4) . . . 2_465 ?
Er1 O6 C8 C9 178.4(3) . . . . ?
O4 Er1 C8 O6 122.4(7) . . . . ?
O2 Er1 C8 O6 18.4(3) . . . . ?
O5 Er1 C8 O6 171.4(3) . . . . ?
O7 Er1 C8 O6 -56.3(3) . . . . ?
O1W Er1 C8 O6 94.5(3) . . . . ?
O8 Er1 C8 O6 -110.4(3) . . . . ?
O5 Er1 C8 O6 -176.2(4) 2_465 . . . ?
C11 Er1 C8 O6 -82.8(3) . . . . ?
O4 Er1 C8 O5 -61.4(8) . . . 2_465 ?
O2 Er1 C8 O5 -165.33(19) . . . 2_465 ?
O5 Er1 C8 O5 -12.4(2) . . . 2_465 ?
O7 Er1 C8 O5 120.0(2) . . . 2_465 ?
O1W Er1 C8 O5 -89.3(2) . . . 2_465 ?
O6 Er1 C8 O5 176.2(4) . . . 2_465 ?
O8 Er1 C8 O5 65.9(2) . . . 2_465 ?
C11 Er1 C8 O5 93.5(2) . . . 2_465 ?
O4 Er1 C8 C9 107(3) . . . . ?
O2 Er1 C8 C9 3(3) . . . . ?
O5 Er1 C8 C9 156(3) . . . . ?
O7 Er1 C8 C9 -72(3) . . . . ?
O1W Er1 C8 C9 79(3) . . . . ?
O6 Er1 C8 C9 -16(3) . . . . ?
O8 Er1 C8 C9 -126(3) . . . . ?
O5 Er1 C8 C9 168(3) 2_465 . . . ?
C11 Er1 C8 C9 -98(3) . . . . ?
O6 C8 C9 C10 -39.7(5) . . . 1_655 ?
O5 C8 C9 C10 142.6(3) 2_465 . . 1_655 ?
Er1 C8 C9 C10 -25(3) . . . 1_655 ?
Er1 O7 C11 O8 -11.6(4) . . . . ?
Er1 O7 C11 C10 166.4(3) . . . . ?
Er1 O8 C11 O7 11.5(4) . . . . ?
Er1 O8 C11 C10 -166.4(3) . . . . ?
C9 C10 C11 O7 146.6(4) 1_455 . . . ?
C9 C10 C11 O8 -35.4(5) 1_455 . . . ?
C9 C10 C11 Er1 -129.0(12) 1_455 . . . ?
O4 Er1 C11 O7 -78.6(2) . . . . ?
O2 Er1 C11 O7 -0.3(2) . . . . ?
O5 Er1 C11 O7 -161.8(2) . . . . ?
O1W Er1 C11 O7 94.6(4) . . . . ?
O6 Er1 C11 O7 78.8(2) . . . . ?
O8 Er1 C11 O7 -168.4(4) . . . . ?
O5 Er1 C11 O7 131.2(2) 2_465 . . . ?
C8 Er1 C11 O7 104.4(2) . . . . ?
O4 Er1 C11 O8 89.8(2) . . . . ?
O2 Er1 C11 O8 168.1(2) . . . . ?
O5 Er1 C11 O8 6.6(2) . . . . ?
O7 Er1 C11 O8 168.4(4) . . . . ?
O1W Er1 C11 O8 -97.0(4) . . . . ?
O6 Er1 C11 O8 -112.8(2) . . . . ?
O5 Er1 C11 O8 -60.4(2) 2_465 . . . ?
C8 Er1 C11 O8 -87.2(2) . . . . ?
O4 Er1 C11 C10 -169.8(13) . . . . ?
O2 Er1 C11 C10 -91.5(13) . . . . ?
O5 Er1 C11 C10 107.0(13) . . . . ?
O7 Er1 C11 C10 -91.2(13) . . . . ?
O1W Er1 C11 C10 3.4(16) . . . . ?
O6 Er1 C11 C10 -12.4(13) . . . . ?
O8 Er1 C11 C10 100.4(14) . . . . ?
O5 Er1 C11 C10 40.0(13) 2_465 . . . ?
C8 Er1 C11 C10 13.2(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1478858'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cu N2 O18 Yb2'
_chemical_formula_weight         1008.00

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5746(5)
_cell_length_b                   8.0495(6)
_cell_length_c                   13.0264(9)
_cell_angle_alpha                102.9320(10)
_cell_angle_beta                 91.1160(10)
_cell_angle_gamma                101.8250(10)
_cell_volume                     656.10(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3394
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             477
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.6055
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4864
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         28.33
_reflns_number_total             3241
_reflns_number_gt                3018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.8495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3241
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.56144(2) 0.92069(2) 0.350559(12) 0.01632(6) Uani 1 1 d . . .
O1W O 0.2156(5) 0.7746(5) 0.3558(3) 0.0319(7) Uani 1 1 d . . .
H1WA H 0.1649 0.7982 0.4111 0.038 Uiso 1 1 d R . .
H1WB H 0.1228 0.7401 0.3062 0.038 Uiso 1 1 d R . .
Cu1 Cu 0.0000 0.5000 0.0000 0.02182(15) Uani 1 2 d S . .
O1 O 0.2041(4) 0.7154(4) 0.0578(2) 0.0212(6) Uani 1 1 d . . .
N1 N 0.2102(5) 0.3930(4) 0.0533(3) 0.0185(6) Uani 1 1 d . . .
C1 C 0.3680(5) 0.5112(5) 0.1125(3) 0.0139(6) Uani 1 1 d . . .
O2 O 0.4705(5) 0.8216(4) 0.1765(2) 0.0220(6) Uani 1 1 d . . .
C2 C 0.5339(6) 0.4621(5) 0.1567(3) 0.0178(7) Uani 1 1 d . . .
C3 C 0.5304(7) 0.2823(5) 0.1380(3) 0.0222(8) Uani 1 1 d . . .
H3A H 0.6404 0.2442 0.1646 0.027 Uiso 1 1 calc R . .
O3 O 0.8942(5) 0.5758(5) 0.1925(3) 0.0300(7) Uani 1 1 d . . .
C4 C 0.3630(7) 0.1620(5) 0.0798(4) 0.0254(9) Uani 1 1 d . . .
H4A H 0.3564 0.0428 0.0697 0.030 Uiso 1 1 calc R . .
O4 O 0.6850(5) 0.6806(4) 0.3096(2) 0.0258(6) Uani 1 1 d . . .
C5 C 0.2067(7) 0.2223(5) 0.0374(4) 0.0266(9) Uani 1 1 d . . .
H5A H 0.0960 0.1424 -0.0032 0.032 Uiso 1 1 calc R . .
O5 O 0.4337(5) 1.1439(4) 0.4884(2) 0.0241(6) Uani 1 1 d . . .
O6 O 0.4002(7) 1.1418(5) 0.3227(3) 0.0450(10) Uani 1 1 d . . .
C6 C 0.3467(6) 0.6968(5) 0.1176(3) 0.0145(7) Uani 1 1 d . . .
O7 O 0.8180(5) 1.0786(5) 0.2658(3) 0.0372(8) Uani 1 1 d . . .
C7 C 0.7205(6) 0.5849(5) 0.2230(3) 0.0184(7) Uani 1 1 d . . .
O8 O 0.8639(5) 1.1188(5) 0.4357(3) 0.0354(8) Uani 1 1 d . . .
C8 C 0.3686(6) 1.2056(5) 0.4153(3) 0.0198(7) Uani 1 1 d . . .
C9 C 1.2561(6) 1.3544(5) 0.4385(3) 0.0222(8) Uani 1 1 d . . .
H9A H 1.3534 1.4632 0.4397 0.027 Uiso 1 1 calc R . .
H9B H 1.2007 1.3626 0.5075 0.027 Uiso 1 1 calc R . .
C10 C 1.0780(6) 1.3260(6) 0.3547(4) 0.0254(9) Uani 1 1 d . . .
H10A H 1.0146 1.4268 0.3687 0.030 Uiso 1 1 calc R . .
H10B H 1.1348 1.3173 0.2860 0.030 Uiso 1 1 calc R . .
C11 C 0.9137(6) 1.1659(6) 0.3515(3) 0.0212(8) Uani 1 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
Yb1 O4 2.209(3) . ?
Yb1 O2 2.253(3) . ?
Yb1 O5 2.272(3) 2_676 ?
Yb1 O6 2.339(3) . ?
Yb1 O7 2.346(4) . ?
Yb1 O1W 2.346(3) . ?
Yb1 O8 2.356(3) . ?
Yb1 O5 2.528(3) . ?
Yb1 C11 2.715(4) . ?
Yb1 C8 2.818(4) . ?
Yb1 Yb1 3.9701(4) 2_676 ?
O1W H1WA 0.8007 . ?
O1W H1WB 0.8374 . ?
Cu1 O1 1.948(3) . ?
Cu1 O1 1.948(3) 2_565 ?
Cu1 N1 1.962(3) . ?
Cu1 N1 1.962(3) 2_565 ?
O1 C6 1.261(4) . ?
N1 C5 1.338(5) . ?
N1 C1 1.346(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.516(5) . ?
O2 C6 1.248(5) . ?
C2 C3 1.408(6) . ?
C2 C7 1.519(5) . ?
C3 C4 1.388(6) . ?
C3 H3A 0.9300 . ?
O3 C7 1.228(5) . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9300 . ?
O4 C7 1.271(5) . ?
C5 H5A 0.9300 . ?
O5 C8 1.272(5) . ?
O5 Yb1 2.272(3) 2_676 ?
O6 C8 1.240(5) . ?
O7 C11 1.255(5) . ?
O8 C11 1.267(5) . ?
C8 C9 1.511(5) 1_455 ?
C9 C8 1.511(5) 1_655 ?
C9 C10 1.531(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.494(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O4 Yb1 O2 77.05(10) . . ?
O4 Yb1 O5 80.57(11) . 2_676 ?
O2 Yb1 O5 146.77(11) . 2_676 ?
O4 Yb1 O6 157.52(12) . . ?
O2 Yb1 O6 80.52(11) . . ?
O5 Yb1 O6 120.25(11) 2_676 . ?
O4 Yb1 O7 93.66(14) . . ?
O2 Yb1 O7 74.38(11) . . ?
O5 Yb1 O7 131.69(11) 2_676 . ?
O6 Yb1 O7 78.78(15) . . ?
O4 Yb1 O1W 95.01(13) . . ?
O2 Yb1 O1W 79.73(11) . . ?
O5 Yb1 O1W 78.10(11) 2_676 . ?
O6 Yb1 O1W 82.36(15) . . ?
O7 Yb1 O1W 150.04(12) . . ?
O4 Yb1 O8 99.53(13) . . ?
O2 Yb1 O8 129.09(11) . . ?
O5 Yb1 O8 78.56(12) 2_676 . ?
O6 Yb1 O8 93.40(15) . . ?
O7 Yb1 O8 54.97(11) . . ?
O1W Yb1 O8 149.97(12) . . ?
O4 Yb1 O5 149.08(10) . . ?
O2 Yb1 O5 130.56(10) . . ?
O5 Yb1 O5 68.51(12) 2_676 . ?
O6 Yb1 O5 52.55(10) . . ?
O7 Yb1 O5 106.28(12) . . ?
O1W Yb1 O5 79.51(11) . . ?
O8 Yb1 O5 74.51(12) . . ?
O4 Yb1 C11 100.43(12) . . ?
O2 Yb1 C11 101.87(12) . . ?
O5 Yb1 C11 106.12(12) 2_676 . ?
O6 Yb1 C11 82.68(15) . . ?
O7 Yb1 C11 27.50(12) . . ?
O1W Yb1 C11 164.46(12) . . ?
O8 Yb1 C11 27.78(12) . . ?
O5 Yb1 C11 88.08(11) . . ?
O4 Yb1 C8 173.34(12) . . ?
O2 Yb1 C8 104.99(11) . . ?
O5 Yb1 C8 94.83(11) 2_676 . ?
O6 Yb1 C8 25.73(11) . . ?
O7 Yb1 C8 93.00(13) . . ?
O1W Yb1 C8 79.26(12) . . ?
O8 Yb1 C8 84.16(13) . . ?
O5 Yb1 C8 26.84(10) . . ?
C11 Yb1 C8 85.44(12) . . ?
O4 Yb1 Yb1 116.90(8) . 2_676 ?
O2 Yb1 Yb1 153.23(8) . 2_676 ?
O5 Yb1 Yb1 36.33(7) 2_676 2_676 ?
O6 Yb1 Yb1 84.33(8) . 2_676 ?
O7 Yb1 Yb1 124.00(8) . 2_676 ?
O1W Yb1 Yb1 76.47(8) . 2_676 ?
O8 Yb1 Yb1 73.53(8) . 2_676 ?
O5 Yb1 Yb1 32.18(7) . 2_676 ?
C11 Yb1 Yb1 97.91(9) . 2_676 ?
C8 Yb1 Yb1 58.67(8) . 2_676 ?
Yb1 O1W H1WA 115.6 . . ?
Yb1 O1W H1WB 127.7 . . ?
H1WA O1W H1WB 110.4 . . ?
O1 Cu1 O1 179.999(1) . 2_565 ?
O1 Cu1 N1 83.00(12) . . ?
O1 Cu1 N1 97.00(12) 2_565 . ?
O1 Cu1 N1 97.00(12) . 2_565 ?
O1 Cu1 N1 83.00(12) 2_565 2_565 ?
N1 Cu1 N1 180.0 . 2_565 ?
C6 O1 Cu1 113.5(2) . . ?
C5 N1 C1 120.2(3) . . ?
C5 N1 Cu1 126.8(3) . . ?
C1 N1 Cu1 112.9(2) . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 C6 112.0(3) . . ?
C2 C1 C6 126.0(3) . . ?
C6 O2 Yb1 137.7(3) . . ?
C1 C2 C3 117.4(3) . . ?
C1 C2 C7 126.0(3) . . ?
C3 C2 C7 116.7(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C7 O4 Yb1 133.8(3) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C8 O5 Yb1 156.1(3) . 2_676 ?
C8 O5 Yb1 89.4(2) . . ?
Yb1 O5 Yb1 111.49(12) 2_676 . ?
C8 O6 Yb1 99.3(3) . . ?
O2 C6 O1 123.4(3) . . ?
O2 C6 C1 120.0(3) . . ?
O1 C6 C1 116.5(3) . . ?
C11 O7 Yb1 92.9(3) . . ?
O3 C7 O4 125.0(4) . . ?
O3 C7 C2 117.7(3) . . ?
O4 C7 C2 117.2(4) . . ?
C11 O8 Yb1 92.1(2) . . ?
O6 C8 O5 118.7(4) . . ?
O6 C8 C9 119.5(4) . 1_455 ?
O5 C8 C9 121.8(4) . 1_455 ?
O6 C8 Yb1 55.0(2) . . ?
O5 C8 Yb1 63.7(2) . . ?
C9 C8 Yb1 174.1(3) 1_455 . ?
C8 C9 C10 110.6(3) 1_655 . ?
C8 C9 H9A 109.5 1_655 . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 1_655 . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 113.3(4) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O7 C11 O8 118.8(4) . . ?
O7 C11 C10 120.7(4) . . ?
O8 C11 C10 120.5(4) . . ?
O7 C11 Yb1 59.6(2) . . ?
O8 C11 Yb1 60.1(2) . . ?
C10 C11 Yb1 168.3(3) . . ?

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
O1 Cu1 O1 C6 -20(5) 2_565 . . . ?
N1 Cu1 O1 C6 -13.2(3) . . . . ?
N1 Cu1 O1 C6 166.9(3) 2_565 . . . ?
O1 Cu1 N1 C5 -172.7(4) . . . . ?
O1 Cu1 N1 C5 7.3(4) 2_565 . . . ?
N1 Cu1 N1 C5 -64(8) 2_565 . . . ?
O1 Cu1 N1 C1 8.3(3) . . . . ?
O1 Cu1 N1 C1 -171.7(3) 2_565 . . . ?
N1 Cu1 N1 C1 117(8) 2_565 . . . ?
C5 N1 C1 C2 1.7(6) . . . . ?
Cu1 N1 C1 C2 -179.3(3) . . . . ?
C5 N1 C1 C6 178.0(4) . . . . ?
Cu1 N1 C1 C6 -3.0(4) . . . . ?
O4 Yb1 O2 C6 69.6(4) . . . . ?
O5 Yb1 O2 C6 20.8(5) 2_676 . . . ?
O6 Yb1 O2 C6 -111.9(4) . . . . ?
O7 Yb1 O2 C6 167.2(4) . . . . ?
O1W Yb1 O2 C6 -28.0(4) . . . . ?
O8 Yb1 O2 C6 161.5(4) . . . . ?
O5 Yb1 O2 C6 -94.5(4) . . . . ?
C11 Yb1 O2 C6 167.7(4) . . . . ?
C8 Yb1 O2 C6 -103.8(4) . . . . ?
Yb1 Yb1 O2 C6 -55.5(4) 2_676 . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
C6 C1 C2 C3 -176.3(4) . . . . ?
N1 C1 C2 C7 178.9(4) . . . . ?
C6 C1 C2 C7 3.2(6) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C7 C2 C3 C4 178.7(4) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
O2 Yb1 O4 C7 16.0(4) . . . . ?
O5 Yb1 O4 C7 171.3(4) 2_676 . . . ?
O6 Yb1 O4 C7 12.2(6) . . . . ?
O7 Yb1 O4 C7 -57.0(4) . . . . ?
O1W Yb1 O4 C7 94.2(4) . . . . ?
O8 Yb1 O4 C7 -112.1(4) . . . . ?
O5 Yb1 O4 C7 172.1(3) . . . . ?
C11 Yb1 O4 C7 -83.9(4) . . . . ?
C8 Yb1 O4 C7 124.6(9) . . . . ?
Yb1 Yb1 O4 C7 171.6(4) 2_676 . . . ?
C1 N1 C5 C4 -0.5(7) . . . . ?
Cu1 N1 C5 C4 -179.4(3) . . . . ?
C3 C4 C5 N1 -1.7(7) . . . . ?
O4 Yb1 O5 C8 -169.1(2) . . . . ?
O2 Yb1 O5 C8 -20.3(3) . . . . ?
O5 Yb1 O5 C8 -168.1(3) 2_676 . . . ?
O6 Yb1 O5 C8 1.5(3) . . . . ?
O7 Yb1 O5 C8 62.8(3) . . . . ?
O1W Yb1 O5 C8 -86.9(2) . . . . ?
O8 Yb1 O5 C8 108.3(3) . . . . ?
C11 Yb1 O5 C8 83.7(2) . . . . ?
Yb1 Yb1 O5 C8 -168.1(3) 2_676 . . . ?
O4 Yb1 O5 Yb1 -0.9(3) . . . 2_676 ?
O2 Yb1 O5 Yb1 147.82(12) . . . 2_676 ?
O5 Yb1 O5 Yb1 0.0 2_676 . . 2_676 ?
O6 Yb1 O5 Yb1 169.6(2) . . . 2_676 ?
O7 Yb1 O5 Yb1 -129.03(13) . . . 2_676 ?
O1W Yb1 O5 Yb1 81.22(14) . . . 2_676 ?
O8 Yb1 O5 Yb1 -83.57(14) . . . 2_676 ?
C11 Yb1 O5 Yb1 -108.17(14) . . . 2_676 ?
C8 Yb1 O5 Yb1 168.1(3) . . . 2_676 ?
O4 Yb1 O6 C8 165.7(3) . . . . ?
O2 Yb1 O6 C8 161.9(3) . . . . ?
O5 Yb1 O6 C8 9.7(4) 2_676 . . . ?
O7 Yb1 O6 C8 -122.3(3) . . . . ?
O1W Yb1 O6 C8 81.1(3) . . . . ?
O8 Yb1 O6 C8 -69.0(3) . . . . ?
O5 Yb1 O6 C8 -1.5(3) . . . . ?
C11 Yb1 O6 C8 -94.7(3) . . . . ?
Yb1 Yb1 O6 C8 4.0(3) 2_676 . . . ?
Yb1 O2 C6 O1 120.2(4) . . . . ?
Yb1 O2 C6 C1 -62.0(5) . . . . ?
Cu1 O1 C6 O2 -167.1(3) . . . . ?
Cu1 O1 C6 C1 15.1(4) . . . . ?
N1 C1 C6 O2 174.0(3) . . . . ?
C2 C1 C6 O2 -9.9(6) . . . . ?
N1 C1 C6 O1 -8.1(5) . . . . ?
C2 C1 C6 O1 168.0(4) . . . . ?
O4 Yb1 O7 C11 -105.7(3) . . . . ?
O2 Yb1 O7 C11 178.9(3) . . . . ?
O5 Yb1 O7 C11 -25.0(3) 2_676 . . . ?
O6 Yb1 O7 C11 95.7(3) . . . . ?
O1W Yb1 O7 C11 147.7(3) . . . . ?
O8 Yb1 O7 C11 -6.6(3) . . . . ?
O5 Yb1 O7 C11 50.4(3) . . . . ?
C8 Yb1 O7 C11 74.2(3) . . . . ?
Yb1 Yb1 O7 C11 20.5(3) 2_676 . . . ?
Yb1 O4 C7 O3 108.5(4) . . . . ?
Yb1 O4 C7 C2 -76.7(5) . . . . ?
C1 C2 C7 O3 -122.7(4) . . . . ?
C3 C2 C7 O3 56.9(5) . . . . ?
C1 C2 C7 O4 62.1(5) . . . . ?
C3 C2 C7 O4 -118.4(4) . . . . ?
O4 Yb1 O8 C11 94.3(3) . . . . ?
O2 Yb1 O8 C11 13.3(3) . . . . ?
O5 Yb1 O8 C11 172.6(3) 2_676 . . . ?
O6 Yb1 O8 C11 -67.3(3) . . . . ?
O7 Yb1 O8 C11 6.5(2) . . . . ?
O1W Yb1 O8 C11 -147.8(3) . . . . ?
O5 Yb1 O8 C11 -116.8(3) . . . . ?
C8 Yb1 O8 C11 -91.3(3) . . . . ?
Yb1 Yb1 O8 C11 -150.3(3) 2_676 . . . ?
Yb1 O6 C8 O5 2.7(5) . . . . ?
Yb1 O6 C8 C9 -177.7(3) . . . 1_455 ?
Yb1 O5 C8 O6 -154.3(6) 2_676 . . . ?
Yb1 O5 C8 O6 -2.5(4) . . . . ?
Yb1 O5 C8 C9 26.1(9) 2_676 . . 1_455 ?
Yb1 O5 C8 C9 178.0(3) . . . 1_455 ?
Yb1 O5 C8 Yb1 -151.8(7) 2_676 . . . ?
O4 Yb1 C8 O6 -125.5(9) . . . . ?
O2 Yb1 C8 O6 -18.5(3) . . . . ?
O5 Yb1 C8 O6 -171.6(3) 2_676 . . . ?
O7 Yb1 C8 O6 56.1(3) . . . . ?
O1W Yb1 C8 O6 -94.7(3) . . . . ?
O8 Yb1 C8 O6 110.5(3) . . . . ?
O5 Yb1 C8 O6 177.3(5) . . . . ?
C11 Yb1 C8 O6 82.6(3) . . . . ?
Yb1 Yb1 C8 O6 -175.3(4) 2_676 . . . ?
O4 Yb1 C8 O5 57.2(10) . . . . ?
O2 Yb1 C8 O5 164.2(2) . . . . ?
O5 Yb1 C8 O5 11.1(3) 2_676 . . . ?
O6 Yb1 C8 O5 -177.3(5) . . . . ?
O7 Yb1 C8 O5 -121.2(2) . . . . ?
O1W Yb1 C8 O5 88.0(2) . . . . ?
O8 Yb1 C8 O5 -66.9(2) . . . . ?
C11 Yb1 C8 O5 -94.8(2) . . . . ?
Yb1 Yb1 C8 O5 7.4(2) 2_676 . . . ?
O4 Yb1 C8 C9 -106(3) . . . 1_455 ?
O2 Yb1 C8 C9 1(3) . . . 1_455 ?
O5 Yb1 C8 C9 -152(3) 2_676 . . 1_455 ?
O6 Yb1 C8 C9 20(3) . . . 1_455 ?
O7 Yb1 C8 C9 76(3) . . . 1_455 ?
O1W Yb1 C8 C9 -75(3) . . . 1_455 ?
O8 Yb1 C8 C9 130(3) . . . 1_455 ?
O5 Yb1 C8 C9 -163(3) . . . 1_455 ?
C11 Yb1 C8 C9 102(3) . . . 1_455 ?
Yb1 Yb1 C8 C9 -155(3) 2_676 . . 1_455 ?
C8 C9 C10 C11 62.5(5) 1_655 . . . ?
Yb1 O7 C11 O8 11.5(4) . . . . ?
Yb1 O7 C11 C10 -166.4(3) . . . . ?
Yb1 O8 C11 O7 -11.4(4) . . . . ?
Yb1 O8 C11 C10 166.4(3) . . . . ?
C9 C10 C11 O7 -146.3(4) . . . . ?
C9 C10 C11 O8 35.9(6) . . . . ?
C9 C10 C11 Yb1 125.6(14) . . . . ?
O4 Yb1 C11 O7 77.7(3) . . . . ?
O2 Yb1 C11 O7 -1.1(3) . . . . ?
O5 Yb1 C11 O7 160.8(3) 2_676 . . . ?
O6 Yb1 C11 O7 -79.8(3) . . . . ?
O1W Yb1 C11 O7 -95.4(5) . . . . ?
O8 Yb1 C11 O7 168.4(4) . . . . ?
O5 Yb1 C11 O7 -132.2(3) . . . . ?
C8 Yb1 C11 O7 -105.5(3) . . . . ?
Yb1 Yb1 C11 O7 -163.0(3) 2_676 . . . ?
O4 Yb1 C11 O8 -90.7(3) . . . . ?
O2 Yb1 C11 O8 -169.5(3) . . . . ?
O5 Yb1 C11 O8 -7.6(3) 2_676 . . . ?
O6 Yb1 C11 O8 111.9(3) . . . . ?
O7 Yb1 C11 O8 -168.4(4) . . . . ?
O1W Yb1 C11 O8 96.2(5) . . . . ?
O5 Yb1 C11 O8 59.4(3) . . . . ?
C8 Yb1 C11 O8 86.1(3) . . . . ?
Yb1 Yb1 C11 O8 28.7(3) 2_676 . . . ?
O4 Yb1 C11 C10 172.8(15) . . . . ?
O2 Yb1 C11 C10 94.0(15) . . . . ?
O5 Yb1 C11 C10 -104.1(15) 2_676 . . . ?
O6 Yb1 C11 C10 15.4(15) . . . . ?
O7 Yb1 C11 C10 95.1(15) . . . . ?
O1W Yb1 C11 C10 -0.3(18) . . . . ?
O8 Yb1 C11 C10 -96.5(15) . . . . ?
O5 Yb1 C11 C10 -37.1(15) . . . . ?
C8 Yb1 C11 C10 -10.4(15) . . . . ?
Yb1 Yb1 C11 C10 -67.8(15) 2_676 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1478859'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cu Lu2 N2 O18'
_chemical_formula_weight         1011.86

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5663(4)
_cell_length_b                   8.0384(5)
_cell_length_c                   13.0187(8)
_cell_angle_alpha                102.9240(10)
_cell_angle_beta                 91.1790(10)
_cell_angle_gamma                101.8520(10)
_cell_volume                     653.88(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3136
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             479
_exptl_absorpt_coefficient_mu    8.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4874
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3236
_reflns_number_gt                2977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.0271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3236
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 1.56169(2) 0.921252(17) 0.350788(10) 0.01597(5) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.5000 0.0000 0.02219(13) Uani 1 2 d S . .
O1W O 1.2184(4) 0.7773(3) 0.3561(2) 0.0316(6) Uani 1 1 d . . .
H1WA H 1.1246 0.7300 0.2951 0.038 Uiso 1 1 d R . .
H1WB H 1.1550 0.7855 0.4226 0.038 Uiso 1 1 d R . .
C1 C 1.3685(5) 0.5123(4) 0.1126(2) 0.0152(6) Uani 1 1 d . . .
N1 N 1.2107(4) 0.3932(3) 0.0535(2) 0.0182(5) Uani 1 1 d . . .
O1 O 1.2032(3) 0.7157(3) 0.05750(18) 0.0208(5) Uani 1 1 d . . .
O2 O 1.4693(4) 0.8220(3) 0.17745(18) 0.0234(5) Uani 1 1 d . . .
C2 C 1.5344(5) 0.4628(4) 0.1574(2) 0.0160(6) Uani 1 1 d . . .
O3 O 1.8959(4) 0.5778(3) 0.1930(2) 0.0300(6) Uani 1 1 d . . .
C3 C 1.5311(5) 0.2834(4) 0.1381(3) 0.0217(7) Uani 1 1 d . . .
H3A H 1.6413 0.2454 0.1647 0.026 Uiso 1 1 calc R . .
C4 C 1.3659(6) 0.1640(4) 0.0804(3) 0.0258(7) Uani 1 1 d . . .
H4A H 1.3603 0.0448 0.0700 0.031 Uiso 1 1 calc R . .
O4 O 1.6873(4) 0.6830(3) 0.30975(18) 0.0258(5) Uani 1 1 d . . .
O5 O 1.4342(4) 1.1433(3) 0.48847(18) 0.0246(5) Uani 1 1 d . . .
C5 C 1.2070(6) 0.2236(4) 0.0376(3) 0.0254(7) Uani 1 1 d . . .
H5A H 1.0960 0.1433 -0.0029 0.030 Uiso 1 1 calc R . .
O6 O 1.4023(5) 1.1427(4) 0.3234(2) 0.0429(8) Uani 1 1 d . . .
C6 C 1.3469(5) 0.6974(4) 0.1178(2) 0.0154(6) Uani 1 1 d . . .
C7 C 1.7215(5) 0.5866(4) 0.2239(2) 0.0189(6) Uani 1 1 d . . .
O7 O 1.8180(4) 1.0773(4) 0.2659(2) 0.0369(7) Uani 1 1 d . . .
O8 O 1.8622(4) 1.1186(4) 0.4357(2) 0.0337(6) Uani 1 1 d . . .
C8 C 1.3681(5) 1.2054(4) 0.4156(3) 0.0187(6) Uani 1 1 d . . .
C9 C 1.2566(5) 1.3537(4) 0.4385(3) 0.0219(7) Uani 1 1 d . . .
H9A H 1.3544 1.4626 0.4399 0.026 Uiso 1 1 calc R . .
H9B H 1.2010 1.3619 0.5075 0.026 Uiso 1 1 calc R . .
C10 C 1.0789(5) 1.3263(4) 0.3549(3) 0.0252(7) Uani 1 1 d . . .
H10A H 1.0159 1.4275 0.3691 0.030 Uiso 1 1 calc R . .
H10B H 1.1357 1.3178 0.2861 0.030 Uiso 1 1 calc R . .
C11 C 1.9130(5) 1.1653(4) 0.3514(3) 0.0216(7) Uani 1 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
Lu1 O4 2.201(2) . ?
Lu1 O2 2.244(2) . ?
Lu1 O5 2.267(2) 2_876 ?
Lu1 O1W 2.323(2) . ?
Lu1 O6 2.329(3) . ?
Lu1 O7 2.336(3) . ?
Lu1 O8 2.339(2) . ?
Lu1 O5 2.519(2) . ?
Lu1 C11 2.703(3) . ?
Lu1 C8 2.814(3) . ?
Cu1 O1 1.943(2) . ?
Cu1 O1 1.943(2) 2_765 ?
Cu1 N1 1.963(3) . ?
Cu1 N1 1.963(3) 2_765 ?
O1W H1WA 0.9499 . ?
O1W H1WB 0.9634 . ?
C1 N1 1.347(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.510(4) . ?
N1 C5 1.327(4) . ?
O1 C6 1.267(4) . ?
O2 C6 1.245(4) . ?
C2 C3 1.402(4) . ?
C2 C7 1.522(4) . ?
O3 C7 1.232(4) . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4A 0.9300 . ?
O4 C7 1.263(4) . ?
O5 C8 1.273(4) . ?
O5 Lu1 2.267(2) 2_876 ?
C5 H5A 0.9300 . ?
O6 C8 1.238(4) . ?
O7 C11 1.251(4) . ?
O8 C11 1.267(4) . ?
C8 C9 1.501(4) . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.502(5) 1_455 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C10 1.502(5) 1_655 ?

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
O4 Lu1 O2 77.15(8) . . ?
O4 Lu1 O5 80.82(9) . 2_876 ?
O2 Lu1 O5 146.59(9) . 2_876 ?
O4 Lu1 O1W 95.68(10) . . ?
O2 Lu1 O1W 79.55(9) . . ?
O5 Lu1 O1W 77.98(9) 2_876 . ?
O4 Lu1 O6 157.64(9) . . ?
O2 Lu1 O6 80.60(9) . . ?
O5 Lu1 O6 120.13(9) 2_876 . ?
O1W Lu1 O6 82.41(11) . . ?
O4 Lu1 O7 92.90(10) . . ?
O2 Lu1 O7 74.47(9) . . ?
O5 Lu1 O7 131.84(9) 2_876 . ?
O1W Lu1 O7 150.03(9) . . ?
O6 Lu1 O7 78.88(11) . . ?
O4 Lu1 O8 99.24(10) . . ?
O2 Lu1 O8 129.41(9) . . ?
O5 Lu1 O8 78.62(9) 2_876 . ?
O1W Lu1 O8 149.74(9) . . ?
O6 Lu1 O8 93.08(11) . . ?
O7 Lu1 O8 55.16(9) . . ?
O4 Lu1 O5 149.12(8) . . ?
O2 Lu1 O5 130.50(8) . . ?
O5 Lu1 O5 68.31(9) 2_876 . ?
O1W Lu1 O5 79.22(9) . . ?
O6 Lu1 O5 52.59(8) . . ?
O7 Lu1 O5 106.74(9) . . ?
O8 Lu1 O5 74.46(9) . . ?
O4 Lu1 C11 99.87(10) . . ?
O2 Lu1 C11 102.00(10) . . ?
O5 Lu1 C11 106.31(9) 2_876 . ?
O1W Lu1 C11 164.33(10) . . ?
O6 Lu1 C11 82.48(11) . . ?
O7 Lu1 C11 27.55(9) . . ?
O8 Lu1 C11 27.93(9) . . ?
O5 Lu1 C11 88.31(9) . . ?
O4 Lu1 C8 173.62(9) . . ?
O2 Lu1 C8 104.89(9) . . ?
O5 Lu1 C8 94.67(9) 2_876 . ?
O1W Lu1 C8 78.89(9) . . ?
O6 Lu1 C8 25.72(9) . . ?
O7 Lu1 C8 93.47(10) . . ?
O8 Lu1 C8 84.19(10) . . ?
O5 Lu1 C8 26.90(8) . . ?
C11 Lu1 C8 85.69(9) . . ?
O1 Cu1 O1 180.0 . 2_765 ?
O1 Cu1 N1 83.16(10) . . ?
O1 Cu1 N1 96.84(10) 2_765 . ?
O1 Cu1 N1 96.84(10) . 2_765 ?
O1 Cu1 N1 83.16(10) 2_765 2_765 ?
N1 Cu1 N1 180.0 . 2_765 ?
Lu1 O1W H1WA 123.4 . . ?
Lu1 O1W H1WB 119.9 . . ?
H1WA O1W H1WB 115.3 . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C6 112.3(2) . . ?
C2 C1 C6 126.1(3) . . ?
C5 N1 C1 120.7(3) . . ?
C5 N1 Cu1 126.6(2) . . ?
C1 N1 Cu1 112.7(2) . . ?
C6 O1 Cu1 113.44(19) . . ?
C6 O2 Lu1 138.5(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C7 125.7(3) . . ?
C3 C2 C7 117.0(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C7 O4 Lu1 134.2(2) . . ?
C8 O5 Lu1 155.7(2) . 2_876 ?
C8 O5 Lu1 89.59(19) . . ?
Lu1 O5 Lu1 111.69(9) 2_876 . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C8 O6 Lu1 99.6(2) . . ?
O2 C6 O1 123.6(3) . . ?
O2 C6 C1 120.0(3) . . ?
O1 C6 C1 116.4(3) . . ?
O3 C7 O4 124.8(3) . . ?
O3 C7 C2 117.5(3) . . ?
O4 C7 C2 117.6(3) . . ?
C11 O7 Lu1 92.8(2) . . ?
C11 O8 Lu1 92.20(19) . . ?
O6 C8 O5 118.1(3) . . ?
O6 C8 C9 119.7(3) . . ?
O5 C8 C9 122.2(3) . . ?
O6 C8 Lu1 54.69(17) . . ?
O5 C8 Lu1 63.51(17) . . ?
C9 C8 Lu1 174.1(2) . . ?
C8 C9 C10 110.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 113.2(3) 1_455 . ?
C11 C10 H10A 108.9 1_455 . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 1_455 . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
O7 C11 O8 118.5(3) . . ?
O7 C11 C10 120.9(3) . 1_655 ?
O8 C11 C10 120.5(3) . 1_655 ?
O7 C11 Lu1 59.69(18) . . ?
O8 C11 Lu1 59.87(17) . . ?
C10 C11 Lu1 168.3(2) 1_655 . ?

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
C2 C1 N1 C5 1.1(5) . . . . ?
C6 C1 N1 C5 178.1(3) . . . . ?
C2 C1 N1 Cu1 -179.7(2) . . . . ?
C6 C1 N1 Cu1 -2.8(3) . . . . ?
O1 Cu1 N1 C5 -172.6(3) . . . . ?
O1 Cu1 N1 C5 7.4(3) 2_765 . . . ?
N1 Cu1 N1 C5 -103(8) 2_765 . . . ?
O1 Cu1 N1 C1 8.2(2) . . . . ?
O1 Cu1 N1 C1 -171.8(2) 2_765 . . . ?
N1 Cu1 N1 C1 78(8) 2_765 . . . ?
O1 Cu1 O1 C6 34(16) 2_765 . . . ?
N1 Cu1 O1 C6 -13.2(2) . . . . ?
N1 Cu1 O1 C6 166.8(2) 2_765 . . . ?
O4 Lu1 O2 C6 69.5(3) . . . . ?
O5 Lu1 O2 C6 19.5(4) 2_876 . . . ?
O1W Lu1 O2 C6 -28.9(3) . . . . ?
O6 Lu1 O2 C6 -112.8(3) . . . . ?
O7 Lu1 O2 C6 166.2(3) . . . . ?
O8 Lu1 O2 C6 161.0(3) . . . . ?
O5 Lu1 O2 C6 -94.8(3) . . . . ?
C11 Lu1 O2 C6 167.0(3) . . . . ?
C8 Lu1 O2 C6 -104.3(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C6 C1 C2 C3 -176.2(3) . . . . ?
N1 C1 C2 C7 179.0(3) . . . . ?
C6 C1 C2 C7 2.5(5) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C7 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
O2 Lu1 O4 C7 15.4(3) . . . . ?
O5 Lu1 O4 C7 170.1(3) 2_876 . . . ?
O1W Lu1 O4 C7 93.3(3) . . . . ?
O6 Lu1 O4 C7 9.4(5) . . . . ?
O7 Lu1 O4 C7 -58.0(3) . . . . ?
O8 Lu1 O4 C7 -113.1(3) . . . . ?
O5 Lu1 O4 C7 171.7(3) . . . . ?
C11 Lu1 O4 C7 -84.8(3) . . . . ?
C8 Lu1 O4 C7 124.8(7) . . . . ?
O4 Lu1 O5 C8 -169.66(19) . . . . ?
O2 Lu1 O5 C8 -20.6(2) . . . . ?
O5 Lu1 O5 C8 -167.9(2) 2_876 . . . ?
O1W Lu1 O5 C8 -86.67(19) . . . . ?
O6 Lu1 O5 C8 1.98(19) . . . . ?
O7 Lu1 O5 C8 63.1(2) . . . . ?
O8 Lu1 O5 C8 108.4(2) . . . . ?
C11 Lu1 O5 C8 83.80(19) . . . . ?
O4 Lu1 O5 Lu1 -1.8(2) . . . 2_876 ?
O2 Lu1 O5 Lu1 147.32(10) . . . 2_876 ?
O5 Lu1 O5 Lu1 0.0 2_876 . . 2_876 ?
O1W Lu1 O5 Lu1 81.23(11) . . . 2_876 ?
O6 Lu1 O5 Lu1 169.88(17) . . . 2_876 ?
O7 Lu1 O5 Lu1 -129.05(10) . . . 2_876 ?
O8 Lu1 O5 Lu1 -83.70(11) . . . 2_876 ?
C11 Lu1 O5 Lu1 -108.31(11) . . . 2_876 ?
C8 Lu1 O5 Lu1 167.9(2) . . . 2_876 ?
C1 N1 C5 C4 -0.6(5) . . . . ?
Cu1 N1 C5 C4 -179.7(3) . . . . ?
C3 C4 C5 N1 -1.4(6) . . . . ?
O4 Lu1 O6 C8 166.6(2) . . . . ?
O2 Lu1 O6 C8 160.7(3) . . . . ?
O5 Lu1 O6 C8 8.8(3) 2_876 . . . ?
O1W Lu1 O6 C8 80.1(2) . . . . ?
O7 Lu1 O6 C8 -123.4(3) . . . . ?
O8 Lu1 O6 C8 -69.8(2) . . . . ?
O5 Lu1 O6 C8 -2.1(2) . . . . ?
C11 Lu1 O6 C8 -95.7(2) . . . . ?
Lu1 O2 C6 O1 120.3(3) . . . . ?
Lu1 O2 C6 C1 -61.2(4) . . . . ?
Cu1 O1 C6 O2 -166.3(3) . . . . ?
Cu1 O1 C6 C1 15.2(4) . . . . ?
N1 C1 C6 O2 173.1(3) . . . . ?
C2 C1 C6 O2 -10.1(5) . . . . ?
N1 C1 C6 O1 -8.3(4) . . . . ?
C2 C1 C6 O1 168.4(3) . . . . ?
Lu1 O4 C7 O3 108.9(3) . . . . ?
Lu1 O4 C7 C2 -75.6(4) . . . . ?
C1 C2 C7 O3 -122.1(4) . . . . ?
C3 C2 C7 O3 56.7(4) . . . . ?
C1 C2 C7 O4 62.2(4) . . . . ?
C3 C2 C7 O4 -119.1(3) . . . . ?
O4 Lu1 O7 C11 -105.9(2) . . . . ?
O2 Lu1 O7 C11 178.3(2) . . . . ?
O5 Lu1 O7 C11 -25.7(3) 2_876 . . . ?
O1W Lu1 O7 C11 147.5(2) . . . . ?
O6 Lu1 O7 C11 95.1(2) . . . . ?
O8 Lu1 O7 C11 -6.68(19) . . . . ?
O5 Lu1 O7 C11 49.9(2) . . . . ?
C8 Lu1 O7 C11 73.8(2) . . . . ?
O4 Lu1 O8 C11 93.7(2) . . . . ?
O2 Lu1 O8 C11 12.8(3) . . . . ?
O5 Lu1 O8 C11 172.3(2) 2_876 . . . ?
O1W Lu1 O8 C11 -147.8(2) . . . . ?
O6 Lu1 O8 C11 -67.6(2) . . . . ?
O7 Lu1 O8 C11 6.59(19) . . . . ?
O5 Lu1 O8 C11 -117.3(2) . . . . ?
C8 Lu1 O8 C11 -91.7(2) . . . . ?
Lu1 O6 C8 O5 3.7(4) . . . . ?
Lu1 O6 C8 C9 -177.9(2) . . . . ?
Lu1 O5 C8 O6 -155.1(4) 2_876 . . . ?
Lu1 O5 C8 O6 -3.4(3) . . . . ?
Lu1 O5 C8 C9 26.5(7) 2_876 . . . ?
Lu1 O5 C8 C9 178.3(3) . . . . ?
Lu1 O5 C8 Lu1 -151.8(5) 2_876 . . . ?
O4 Lu1 C8 O6 -127.6(7) . . . . ?
O2 Lu1 C8 O6 -19.7(3) . . . . ?
O5 Lu1 C8 O6 -172.4(2) 2_876 . . . ?
O1W Lu1 C8 O6 -95.6(3) . . . . ?
O7 Lu1 C8 O6 55.2(3) . . . . ?
O8 Lu1 C8 O6 109.6(3) . . . . ?
O5 Lu1 C8 O6 176.4(4) . . . . ?
C11 Lu1 C8 O6 81.6(3) . . . . ?
O4 Lu1 C8 O5 56.0(8) . . . . ?
O2 Lu1 C8 O5 163.94(18) . . . . ?
O5 Lu1 C8 O5 11.3(2) 2_876 . . . ?
O1W Lu1 C8 O5 88.03(19) . . . . ?
O6 Lu1 C8 O5 -176.4(4) . . . . ?
O7 Lu1 C8 O5 -121.22(19) . . . . ?
O8 Lu1 C8 O5 -66.77(19) . . . . ?
C11 Lu1 C8 O5 -94.77(19) . . . . ?
O4 Lu1 C8 C9 -109(2) . . . . ?
O2 Lu1 C8 C9 -2(2) . . . . ?
O5 Lu1 C8 C9 -154(2) 2_876 . . . ?
O1W Lu1 C8 C9 -77(2) . . . . ?
O6 Lu1 C8 C9 18(2) . . . . ?
O7 Lu1 C8 C9 73(2) . . . . ?
O8 Lu1 C8 C9 128(2) . . . . ?
O5 Lu1 C8 C9 -166(2) . . . . ?
C11 Lu1 C8 C9 100(2) . . . . ?
O6 C8 C9 C10 40.1(5) . . . . ?
O5 C8 C9 C10 -141.5(3) . . . . ?
Lu1 C8 C9 C10 23(2) . . . . ?
C8 C9 C10 C11 62.4(4) . . . 1_455 ?
Lu1 O7 C11 O8 11.6(3) . . . . ?
Lu1 O7 C11 C10 -166.5(3) . . . 1_655 ?
Lu1 O8 C11 O7 -11.5(3) . . . . ?
Lu1 O8 C11 C10 166.5(3) . . . 1_655 ?
O4 Lu1 C11 O7 77.1(2) . . . . ?
O2 Lu1 C11 O7 -1.7(2) . . . . ?
O5 Lu1 C11 O7 160.4(2) 2_876 . . . ?
O1W Lu1 C11 O7 -95.8(4) . . . . ?
O6 Lu1 C11 O7 -80.4(2) . . . . ?
O8 Lu1 C11 O7 168.2(3) . . . . ?
O5 Lu1 C11 O7 -132.8(2) . . . . ?
C8 Lu1 C11 O7 -106.0(2) . . . . ?
O4 Lu1 C11 O8 -91.1(2) . . . . ?
O2 Lu1 C11 O8 -169.9(2) . . . . ?
O5 Lu1 C11 O8 -7.9(2) 2_876 . . . ?
O1W Lu1 C11 O8 96.0(4) . . . . ?
O6 Lu1 C11 O8 111.4(2) . . . . ?
O7 Lu1 C11 O8 -168.2(3) . . . . ?
O5 Lu1 C11 O8 58.9(2) . . . . ?
C8 Lu1 C11 O8 85.7(2) . . . . ?
O4 Lu1 C11 C10 173.7(12) . . . 1_655 ?
O2 Lu1 C11 C10 94.9(12) . . . 1_655 ?
O5 Lu1 C11 C10 -103.1(12) 2_876 . . 1_655 ?
O1W Lu1 C11 C10 0.8(14) . . . 1_655 ?
O6 Lu1 C11 C10 16.2(12) . . . 1_655 ?
O7 Lu1 C11 C10 96.5(12) . . . 1_655 ?
O8 Lu1 C11 C10 -95.2(12) . . . 1_655 ?
O5 Lu1 C11 C10 -36.3(12) . . . 1_655 ?
C8 Lu1 C11 C10 -9.5(12) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.131

