# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yang, Guo-Yu'
_publ_contact_author_email       ygy@fjirsm.ac.cn

_publ_section_title              
;
The first three-fold interpenetrated
framework with two different four-connected uniform nets:
66 dia net and new chiral 86 mdf net
;
_publ_author_name                'Guo-Yu Yang'

# Attachment '- 1-778962.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 778962'
#TrackingRef '- 1-778962.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Cu1.25 Dy1.25 N5 O10'
_chemical_formula_weight         1273.52

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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   25.481(8)
_cell_length_b                   25.481(8)
_cell_length_c                   16.043(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10416(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6215
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5070
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34443
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.46
_reflns_number_total             10855
_reflns_number_gt                10158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0260P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(10)
_refine_ls_number_reflns         10855
_refine_ls_number_parameters     698
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.005

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 0.591470(8) 0.706906(8) 1.747798(15) 0.03079(8) Uani 1 1 d . . .
Dy2 Dy 1.0000 0.5000 1.7500 0.03592(11) Uani 1 4 d S . .
Cu1 Cu 0.79826(2) 0.61103(3) 0.99833(4) 0.03808(17) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.5000 0.0571(4) Uani 1 4 d S . .
C1 C 0.6425(2) 0.6857(3) 1.6023(3) 0.0436(14) Uani 1 1 d . . .
C2 C 0.6680(2) 0.6785(3) 1.5180(3) 0.0512(15) Uani 1 1 d . . .
C3 C 0.7210(2) 0.6732(3) 1.5087(4) 0.0570(17) Uani 1 1 d . . .
H3A H 0.7426 0.6748 1.5553 0.068 Uiso 1 1 calc R . .
C4 C 0.7431(2) 0.6654(3) 1.4304(4) 0.0549(17) Uani 1 1 d . . .
H4A H 0.7794 0.6635 1.4250 0.066 Uiso 1 1 calc R . .
C5 C 0.6358(3) 0.6732(4) 1.4470(4) 0.071(2) Uani 1 1 d . . .
H5A H 0.5996 0.6756 1.4521 0.085 Uiso 1 1 calc R . .
C6 C 0.6576(2) 0.6648(4) 1.3717(4) 0.067(2) Uani 1 1 d . . .
H6A H 0.6356 0.6619 1.3255 0.080 Uiso 1 1 calc R . .
C7 C 0.7115(2) 0.6603(2) 1.3600(4) 0.0418(13) Uani 1 1 d . . .
C8 C 0.7328(2) 0.6499(2) 1.2767(3) 0.0343(11) Uani 1 1 d . . .
C9 C 0.77903(18) 0.67387(18) 1.2464(4) 0.0398(10) Uani 1 1 d . . .
H9A H 0.7984 0.6959 1.2809 0.048 Uiso 1 1 calc R . .
C10 C 0.7956(2) 0.6647(2) 1.1654(3) 0.0377(12) Uani 1 1 d . . .
H10A H 0.8260 0.6812 1.1470 0.045 Uiso 1 1 calc R . .
C11 C 0.7079(2) 0.6159(3) 1.2224(3) 0.0498(15) Uani 1 1 d . . .
H11A H 0.6777 0.5982 1.2389 0.060 Uiso 1 1 calc R . .
C12 C 0.7283(2) 0.6083(3) 1.1433(4) 0.0506(15) Uani 1 1 d . . .
H12A H 0.7116 0.5839 1.1094 0.061 Uiso 1 1 calc R . .
C13 C 0.6295(2) 0.7453(2) 1.8958(3) 0.0347(11) Uani 1 1 d . . .
C14 C 0.63847(19) 0.76044(19) 1.9851(3) 0.0330(10) Uani 1 1 d . . .
C15 C 0.6133(2) 0.8045(2) 2.0158(3) 0.0410(12) Uani 1 1 d . . .
H15A H 0.5915 0.8238 1.9808 0.049 Uiso 1 1 calc R . .
C16 C 0.6200(3) 0.8201(2) 2.0970(4) 0.0459(14) Uani 1 1 d . . .
H16A H 0.6034 0.8503 2.1160 0.055 Uiso 1 1 calc R . .
C17 C 0.6691(2) 0.7308(2) 2.0367(3) 0.0440(14) Uani 1 1 d . . .
H17A H 0.6850 0.7004 2.0169 0.053 Uiso 1 1 calc R . .
C18 C 0.6764(2) 0.7464(2) 2.1198(3) 0.0458(14) Uani 1 1 d . . .
H18A H 0.6981 0.7266 2.1542 0.055 Uiso 1 1 calc R . .
C19 C 0.6517(2) 0.7910(2) 2.1518(3) 0.0401(13) Uani 1 1 d . . .
C20 C 0.66044(19) 0.8075(2) 2.2394(4) 0.0387(12) Uani 1 1 d . . .
C21 C 0.6219(2) 0.8305(3) 2.2861(3) 0.0497(15) Uani 1 1 d . . .
H21A H 0.5884 0.8346 2.2639 0.060 Uiso 1 1 calc R . .
C22 C 0.6325(2) 0.8479(3) 2.3670(4) 0.0498(15) Uani 1 1 d . . .
H22A H 0.6054 0.8631 2.3975 0.060 Uiso 1 1 calc R . .
C23 C 0.7092(2) 0.8020(2) 2.2763(3) 0.0467(14) Uani 1 1 d . . .
H23A H 0.7366 0.7867 2.2468 0.056 Uiso 1 1 calc R . .
C24 C 0.7172(2) 0.8193(2) 2.3578(4) 0.0461(14) Uani 1 1 d . . .
H24A H 0.7498 0.8136 2.3822 0.055 Uiso 1 1 calc R . .
C25 C 0.5353(2) 0.7872(2) 1.6794(3) 0.0340(11) Uani 1 1 d . . .
C26 C 0.5037(2) 0.8329(2) 1.6521(3) 0.0330(11) Uani 1 1 d . . .
C27 C 0.4504(2) 0.8342(2) 1.6687(4) 0.0407(12) Uani 1 1 d . . .
H27A H 0.4346 0.8058 1.6951 0.049 Uiso 1 1 calc R . .
C28 C 0.4201(2) 0.8776(2) 1.6462(4) 0.0431(13) Uani 1 1 d . . .
H28A H 0.3845 0.8786 1.6590 0.052 Uiso 1 1 calc R . .
C29 C 0.5267(3) 0.8749(2) 1.6108(4) 0.0456(14) Uani 1 1 d . . .
H29A H 0.5623 0.8744 1.5983 0.055 Uiso 1 1 calc R . .
C30 C 0.4965(2) 0.9172(2) 1.5886(4) 0.0440(13) Uani 1 1 d . . .
H30A H 0.5124 0.9454 1.5619 0.053 Uiso 1 1 calc R . .
C31 C 0.4434(2) 0.9192(2) 1.6047(3) 0.0343(11) Uani 1 1 d . . .
C32 C 0.4114(2) 0.9652(2) 1.5797(3) 0.0324(10) Uani 1 1 d . . .
C33 C 0.3774(3) 0.9877(3) 1.6342(4) 0.0502(16) Uani 1 1 d . . .
H33A H 0.3736 0.9744 1.6879 0.060 Uiso 1 1 calc R . .
C34 C 0.3481(3) 1.0314(3) 1.6081(3) 0.0546(18) Uani 1 1 d . . .
H34A H 0.3255 1.0470 1.6464 0.066 Uiso 1 1 calc R . .
C35 C 0.4145(2) 0.9863(2) 1.4996(3) 0.0378(11) Uani 1 1 d . . .
H35A H 0.4374 0.9719 1.4606 0.045 Uiso 1 1 calc R . .
C36 C 0.3837(2) 1.0281(2) 1.4786(3) 0.0371(11) Uani 1 1 d . . .
H36A H 0.3857 1.0408 1.4243 0.044 Uiso 1 1 calc R . .
C37 C 0.5262(2) 0.6321(2) 1.8135(4) 0.0488(15) Uani 1 1 d . . .
C38 C 0.4802(3) 0.5971(2) 1.8340(4) 0.0551(17) Uani 1 1 d . . .
C39 C 0.4626(4) 0.5605(4) 1.7815(6) 0.115(4) Uani 1 1 d U . .
H39A H 0.4784 0.5570 1.7295 0.138 Uiso 1 1 calc R . .
C40 C 0.4211(4) 0.5273(4) 1.8026(6) 0.121(4) Uani 1 1 d U . .
H40A H 0.4120 0.4998 1.7673 0.145 Uiso 1 1 calc R . .
C41 C 0.4530(3) 0.6051(3) 1.9070(4) 0.0546(16) Uani 1 1 d . . .
H41A H 0.4637 0.6312 1.9437 0.066 Uiso 1 1 calc R . .
C42 C 0.4098(2) 0.5742(2) 1.9260(4) 0.0473(14) Uani 1 1 d . . .
H42A H 0.3913 0.5804 1.9749 0.057 Uiso 1 1 calc R . .
C43 C 0.3941(3) 0.5348(3) 1.8742(4) 0.0550(17) Uani 1 1 d . . .
C44 C 0.3484(2) 0.5013(2) 1.8956(4) 0.0444(14) Uani 1 1 d . . .
C45 C 0.3491(3) 0.4474(3) 1.8832(4) 0.0544(18) Uani 1 1 d . . .
H45A H 0.3779 0.4315 1.8578 0.065 Uiso 1 1 calc R . .
C46 C 0.3072(2) 0.4176(2) 1.9088(4) 0.0474(14) Uani 1 1 d . . .
H46A H 0.3087 0.3816 1.8999 0.057 Uiso 1 1 calc R . .
C47 C 0.3033(2) 0.5217(2) 1.9317(4) 0.0518(15) Uani 1 1 d . . .
H47A H 0.3002 0.5577 1.9395 0.062 Uiso 1 1 calc R . .
C48 C 0.2630(3) 0.4890(2) 1.9561(4) 0.0522(15) Uani 1 1 d . . .
H48A H 0.2336 0.5038 1.9811 0.063 Uiso 1 1 calc R . .
C49 C 0.8981(2) 0.5185(2) 1.6992(4) 0.0446(14) Uani 1 1 d . . .
C50 C 0.8439(2) 0.5260(2) 1.6712(4) 0.0443(13) Uani 1 1 d . . .
C51 C 0.8308(3) 0.5267(4) 1.5885(4) 0.082(3) Uani 1 1 d . . .
H51A H 0.8572 0.5239 1.5488 0.099 Uiso 1 1 calc R . .
C52 C 0.7794(3) 0.5315(4) 1.5622(4) 0.088(3) Uani 1 1 d . . .
H52A H 0.7721 0.5338 1.5055 0.106 Uiso 1 1 calc R . .
C53 C 0.8027(3) 0.5312(4) 1.7281(4) 0.077(3) Uani 1 1 d . . .
H53A H 0.8096 0.5331 1.7849 0.093 Uiso 1 1 calc R . .
C54 C 0.7521(3) 0.5334(4) 1.6998(4) 0.079(3) Uani 1 1 d . . .
H54A H 0.7250 0.5353 1.7386 0.095 Uiso 1 1 calc R . .
C55 C 0.7397(3) 0.5330(3) 1.6174(4) 0.0522(16) Uani 1 1 d . . .
C56 C 0.6841(3) 0.5309(3) 1.5874(4) 0.0568(17) Uani 1 1 d . . .
C57 C 0.6698(3) 0.5109(4) 1.5121(5) 0.087(3) Uani 1 1 d . . .
H57A H 0.6954 0.5012 1.4738 0.105 Uiso 1 1 calc R . .
C58 C 0.6171(3) 0.5050(4) 1.4921(5) 0.082(2) Uani 1 1 d . . .
H58A H 0.6090 0.4909 1.4402 0.099 Uiso 1 1 calc R . .
C59 C 0.6443(3) 0.5505(4) 1.6340(5) 0.069(2) Uani 1 1 d . . .
H59A H 0.6518 0.5682 1.6832 0.083 Uiso 1 1 calc R . .
C60 C 0.5915(3) 0.5444(3) 1.6089(4) 0.069(2) Uani 1 1 d . . .
H60A H 0.5654 0.5598 1.6414 0.083 Uiso 1 1 calc R . .
O1 O 0.59324(16) 0.68199(19) 1.6068(2) 0.0521(11) Uani 1 1 d . . .
O2 O 0.66931(17) 0.6955(2) 1.6659(3) 0.0605(14) Uani 1 1 d . . .
O3 O 0.65028(18) 0.70378(18) 1.8666(2) 0.0530(12) Uani 1 1 d . . .
O4 O 0.6009(2) 0.77267(18) 1.8513(3) 0.0598(13) Uani 1 1 d . . .
O5 O 0.58512(14) 0.78862(16) 1.6734(3) 0.0430(10) Uani 1 1 d . . .
O6 O 0.51254(14) 0.74811(16) 1.7125(2) 0.0473(10) Uani 1 1 d . . .
O7 O 0.5344(2) 0.6720(2) 1.8552(3) 0.0647(14) Uani 1 1 d . . .
O8 O 0.5545(2) 0.62151(17) 1.7505(4) 0.0888(18) Uani 1 1 d U . .
O9 O 0.90901(19) 0.5181(2) 1.7763(2) 0.0655(14) Uani 1 1 d . . .
O10 O 0.93453(16) 0.5118(2) 1.6459(3) 0.0537(11) Uani 1 1 d . . .
N1 N 0.76978(17) 0.63292(17) 1.1119(3) 0.0358(10) Uani 1 1 d . . .
N2 N 0.67994(18) 0.84384(18) 2.4028(3) 0.0392(10) Uani 1 1 d . . .
N3 N 0.35075(17) 1.05209(18) 1.5314(3) 0.0366(9) Uani 1 1 d . . .
N4 N 0.26422(18) 0.43720(18) 1.9456(3) 0.0388(10) Uani 1 1 d . . .
N5 N 0.57725(19) 0.5180(2) 1.5416(3) 0.0519(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.03246(12) 0.03336(12) 0.02654(13) 0.00083(12) -0.00158(14) -0.00209(7)
Dy2 0.03855(14) 0.03855(14) 0.0307(2) 0.000 0.000 0.000
Cu1 0.0395(3) 0.0455(3) 0.0293(4) 0.0080(3) 0.0039(3) 0.0005(3)
Cu2 0.0434(5) 0.0434(5) 0.0845(12) 0.000 0.000 0.000
C1 0.040(3) 0.051(3) 0.040(3) -0.015(3) -0.002(2) 0.005(3)
C2 0.046(3) 0.069(4) 0.039(3) -0.019(3) -0.004(3) 0.003(3)
C3 0.047(3) 0.082(5) 0.042(3) -0.020(3) -0.005(3) 0.000(3)
C4 0.041(3) 0.082(5) 0.041(3) -0.016(3) 0.000(3) 0.003(3)
C5 0.036(3) 0.135(7) 0.043(3) -0.021(4) 0.002(3) 0.008(4)
C6 0.034(3) 0.126(7) 0.041(3) -0.023(4) -0.006(3) 0.007(4)
C7 0.038(3) 0.046(3) 0.041(3) -0.010(3) -0.002(2) 0.002(3)
C8 0.035(2) 0.035(2) 0.033(3) -0.001(2) -0.003(2) 0.005(2)
C9 0.034(2) 0.040(2) 0.045(3) -0.006(3) -0.010(3) -0.0008(19)
C10 0.027(2) 0.042(3) 0.044(3) -0.003(2) 0.003(2) -0.006(2)
C11 0.050(3) 0.060(4) 0.039(3) -0.010(3) 0.011(3) -0.020(3)
C12 0.044(3) 0.060(4) 0.048(3) -0.019(3) 0.003(3) -0.017(3)
C13 0.036(3) 0.035(3) 0.033(3) 0.001(2) 0.001(2) 0.000(2)
C14 0.034(2) 0.033(2) 0.032(2) -0.002(2) 0.000(2) 0.001(2)
C15 0.052(3) 0.039(3) 0.033(3) -0.003(2) -0.010(2) 0.015(2)
C16 0.058(4) 0.033(3) 0.046(3) -0.008(3) -0.009(3) 0.016(3)
C17 0.044(3) 0.047(3) 0.040(3) -0.014(3) -0.011(2) 0.021(3)
C18 0.054(3) 0.044(3) 0.039(3) -0.009(3) -0.015(3) 0.019(3)
C19 0.046(3) 0.043(3) 0.031(3) -0.011(2) -0.009(2) 0.010(3)
C20 0.037(2) 0.042(2) 0.037(3) -0.015(3) -0.006(3) 0.004(2)
C21 0.037(3) 0.070(4) 0.042(3) -0.017(3) 0.000(2) 0.013(3)
C22 0.036(3) 0.062(4) 0.051(3) -0.021(3) -0.002(3) 0.005(3)
C23 0.040(3) 0.050(3) 0.050(3) -0.017(3) -0.003(2) 0.009(2)
C24 0.039(3) 0.048(3) 0.051(3) -0.018(3) -0.009(3) 0.007(3)
C25 0.034(3) 0.034(3) 0.034(3) 0.004(2) -0.003(2) -0.004(2)
C26 0.035(3) 0.031(2) 0.032(2) -0.002(2) -0.002(2) 0.000(2)
C27 0.034(3) 0.040(3) 0.049(3) 0.008(3) 0.003(2) 0.000(2)
C28 0.029(2) 0.046(3) 0.054(3) 0.012(3) 0.007(2) 0.001(2)
C29 0.039(3) 0.039(3) 0.058(4) 0.007(3) 0.008(3) -0.006(3)
C30 0.038(3) 0.033(3) 0.061(3) 0.008(3) 0.011(3) -0.004(2)
C31 0.034(3) 0.035(3) 0.035(3) 0.000(2) 0.005(2) 0.003(2)
C32 0.034(3) 0.030(2) 0.033(2) -0.003(2) -0.004(2) -0.002(2)
C33 0.062(4) 0.053(4) 0.036(3) 0.014(3) 0.011(3) 0.021(3)
C34 0.061(4) 0.071(4) 0.031(3) 0.009(3) 0.015(3) 0.024(4)
C35 0.035(2) 0.043(3) 0.036(3) -0.001(2) 0.007(2) -0.001(2)
C36 0.033(2) 0.053(3) 0.025(2) 0.002(2) 0.002(2) 0.000(2)
C37 0.041(3) 0.038(3) 0.067(4) 0.004(3) 0.012(3) 0.002(3)
C38 0.051(4) 0.040(3) 0.074(4) -0.010(3) 0.025(3) -0.007(3)
C39 0.125(6) 0.101(6) 0.120(6) -0.065(5) 0.077(5) -0.071(5)
C40 0.129(7) 0.119(7) 0.114(6) -0.067(5) 0.067(5) -0.076(6)
C41 0.063(4) 0.045(3) 0.055(4) -0.005(3) 0.003(3) -0.016(3)
C42 0.047(3) 0.055(4) 0.040(3) -0.009(3) 0.013(3) -0.012(3)
C43 0.053(4) 0.049(4) 0.063(4) -0.014(3) 0.023(3) -0.019(3)
C44 0.048(3) 0.037(3) 0.048(3) -0.012(3) 0.013(3) -0.009(3)
C45 0.060(4) 0.041(3) 0.062(4) -0.015(3) 0.026(3) -0.011(3)
C46 0.054(4) 0.042(3) 0.046(3) -0.012(3) 0.015(3) -0.010(3)
C47 0.048(3) 0.035(3) 0.073(4) -0.002(3) 0.017(3) -0.004(3)
C48 0.050(3) 0.035(3) 0.071(4) -0.004(3) 0.003(3) 0.006(3)
C49 0.043(3) 0.041(3) 0.050(3) 0.002(3) 0.002(3) -0.002(3)
C50 0.038(3) 0.055(3) 0.040(3) 0.004(3) 0.000(2) 0.000(3)
C51 0.043(4) 0.163(9) 0.041(3) 0.001(5) 0.007(3) -0.003(5)
C52 0.043(4) 0.176(10) 0.046(4) 0.013(5) -0.001(3) 0.019(5)
C53 0.042(3) 0.147(8) 0.043(4) -0.021(4) 0.000(3) 0.014(4)
C54 0.048(4) 0.144(9) 0.046(4) -0.007(5) 0.002(3) 0.003(5)
C55 0.046(3) 0.058(4) 0.053(4) -0.010(3) -0.006(3) 0.012(3)
C56 0.046(4) 0.069(4) 0.056(4) -0.024(3) -0.005(3) 0.008(3)
C57 0.054(4) 0.136(8) 0.072(5) -0.026(5) 0.006(4) 0.001(5)
C58 0.046(4) 0.122(7) 0.079(5) -0.022(5) -0.012(4) 0.000(4)
C59 0.059(5) 0.089(6) 0.059(4) -0.011(4) -0.018(4) -0.010(4)
C60 0.052(4) 0.089(6) 0.067(4) -0.015(4) -0.003(3) 0.005(4)
O1 0.044(2) 0.073(3) 0.039(2) -0.019(2) 0.0020(19) -0.004(2)
O2 0.045(2) 0.100(4) 0.036(2) -0.029(2) -0.0021(19) 0.009(3)
O3 0.058(3) 0.059(3) 0.043(2) -0.020(2) -0.011(2) 0.025(2)
O4 0.095(4) 0.045(2) 0.039(2) -0.0027(19) -0.012(2) 0.020(3)
O5 0.0264(18) 0.046(2) 0.057(2) 0.0175(19) 0.0009(18) -0.0014(16)
O6 0.0295(18) 0.047(2) 0.066(3) 0.020(2) 0.0014(17) -0.0023(17)
O7 0.078(4) 0.073(3) 0.043(2) -0.003(2) 0.011(2) -0.034(3)
O8 0.091(3) 0.052(2) 0.123(4) -0.033(3) 0.069(4) -0.024(2)
O9 0.049(3) 0.110(4) 0.038(2) -0.006(2) 0.0014(19) 0.018(3)
O10 0.039(2) 0.081(3) 0.041(2) 0.009(2) 0.0018(19) 0.003(2)
N1 0.036(2) 0.035(2) 0.036(2) 0.0010(19) 0.0094(19) -0.0004(19)
N2 0.037(2) 0.044(3) 0.036(2) -0.010(2) -0.004(2) -0.002(2)
N3 0.036(2) 0.040(2) 0.034(2) -0.0018(19) -0.0019(18) 0.0030(19)
N4 0.039(2) 0.038(2) 0.039(2) 0.003(2) 0.003(2) -0.006(2)
N5 0.040(3) 0.053(3) 0.062(3) -0.015(3) -0.013(2) 0.016(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.338(4) . ?
Dy1 O1 2.350(4) . ?
Dy1 O8 2.371(4) . ?
Dy1 O4 2.371(4) . ?
Dy1 O2 2.397(4) . ?
Dy1 O5 2.405(4) . ?
Dy1 O7 2.425(4) . ?
Dy1 O3 2.425(4) . ?
Dy1 C1 2.726(6) . ?
Dy1 C25 2.727(5) . ?
Dy1 C37 2.741(6) . ?
Dy1 C13 2.744(5) . ?
Dy2 O10 2.380(4) 7_568 ?
Dy2 O10 2.380(4) . ?
Dy2 O10 2.380(4) 8_648 ?
Dy2 O10 2.380(4) 2_765 ?
Dy2 O9 2.401(5) 7_568 ?
Dy2 O9 2.401(5) . ?
Dy2 O9 2.401(5) 8_648 ?
Dy2 O9 2.401(5) 2_765 ?
Dy2 C49 2.762(6) 7_568 ?
Dy2 C49 2.762(6) . ?
Dy2 C49 2.762(6) 8_648 ?
Dy2 C49 2.762(6) 2_765 ?
Cu1 N2 1.995(4) 6_663 ?
Cu1 N1 2.039(4) . ?
Cu1 N3 2.080(5) 5_544 ?
Cu1 N4 2.182(4) 2_664 ?
Cu2 N5 2.129(5) 4_658 ?
Cu2 N5 2.129(5) 2_665 ?
Cu2 N5 2.129(5) . ?
Cu2 N5 2.129(5) 3_568 ?
C1 O2 1.254(7) . ?
C1 O1 1.260(7) . ?
C1 C2 1.512(8) . ?
C2 C3 1.367(8) . ?
C2 C5 1.410(8) . ?
C3 C4 1.390(8) . ?
C3 H3A 0.9300 . ?
C4 C7 1.394(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.346(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.466(7) . ?
C8 C11 1.382(7) . ?
C8 C9 1.414(7) . ?
C9 C10 1.386(8) . ?
C9 H9A 0.9300 . ?
C10 N1 1.351(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11A 0.9300 . ?
C12 N1 1.328(7) . ?
C12 H12A 0.9300 . ?
C13 O4 1.235(7) . ?
C13 O3 1.272(6) . ?
C13 C14 1.502(7) . ?
C14 C17 1.365(7) . ?
C14 C15 1.383(7) . ?
C15 C16 1.373(8) . ?
C15 H15A 0.9300 . ?
C16 C19 1.406(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.402(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.397(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.483(7) . ?
C20 C21 1.368(7) . ?
C20 C23 1.384(7) . ?
C21 C22 1.398(8) . ?
C21 H21A 0.9300 . ?
C22 N2 1.343(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.395(7) . ?
C23 H23A 0.9300 . ?
C24 N2 1.347(7) . ?
C24 H24A 0.9300 . ?
C25 O6 1.270(6) . ?
C25 O5 1.273(6) . ?
C25 C26 1.482(7) . ?
C26 C27 1.385(7) . ?
C26 C29 1.389(8) . ?
C27 C28 1.396(8) . ?
C27 H27A 0.9300 . ?
C28 C31 1.385(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.370(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.481(7) . ?
C32 C33 1.359(8) . ?
C32 C35 1.395(7) . ?
C33 C34 1.405(8) . ?
C33 H33A 0.9300 . ?
C34 N3 1.340(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.366(7) . ?
C35 H35A 0.9300 . ?
C36 N3 1.340(6) . ?
C36 H36A 0.9300 . ?
C37 O7 1.235(7) . ?
C37 O8 1.272(8) . ?
C37 C38 1.508(8) . ?
C38 C39 1.335(10) . ?
C38 C41 1.375(8) . ?
C39 C40 1.396(11) . ?
C39 H39A 0.9300 . ?
C40 C43 1.353(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.388(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.484(8) . ?
C44 C47 1.388(8) . ?
C44 C45 1.389(9) . ?
C45 C46 1.373(8) . ?
C45 H45A 0.9300 . ?
C46 N4 1.340(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.380(8) . ?
C47 H47A 0.9300 . ?
C48 N4 1.330(7) . ?
C48 H48A 0.9300 . ?
C49 O9 1.268(7) . ?
C49 O10 1.274(7) . ?
C49 C50 1.465(8) . ?
C50 C51 1.369(8) . ?
C50 C53 1.397(8) . ?
C51 C52 1.380(10) . ?
C51 H51A 0.9300 . ?
C52 C55 1.345(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.368(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.360(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.498(9) . ?
C56 C59 1.355(10) . ?
C56 C57 1.361(10) . ?
C57 C58 1.389(10) . ?
C57 H57A 0.9300 . ?
C58 N5 1.331(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.412(10) . ?
C59 H59A 0.9300 . ?
C60 N5 1.323(8) . ?
C60 H60A 0.9300 . ?
N2 Cu1 1.995(4) 6_666 ?
N3 Cu1 2.080(4) 5_455 ?
N4 Cu1 2.182(4) 2_666 ?

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
O6 Dy1 O1 84.54(14) . . ?
O6 Dy1 O8 94.31(17) . . ?
O1 Dy1 O8 77.1(2) . . ?
O6 Dy1 O4 86.54(16) . . ?
O1 Dy1 O4 149.66(17) . . ?
O8 Dy1 O4 132.54(19) . . ?
O6 Dy1 O2 129.29(15) . . ?
O1 Dy1 O2 54.81(14) . . ?
O8 Dy1 O2 103.15(18) . . ?
O4 Dy1 O2 112.66(16) . . ?
O6 Dy1 O5 55.48(12) . . ?
O1 Dy1 O5 75.97(16) . . ?
O8 Dy1 O5 141.0(2) . . ?
O4 Dy1 O5 75.08(16) . . ?
O2 Dy1 O5 83.58(17) . . ?
O6 Dy1 O7 79.67(16) . . ?
O1 Dy1 O7 126.63(16) . . ?
O8 Dy1 O7 53.99(17) . . ?
O4 Dy1 O7 79.78(18) . . ?
O2 Dy1 O7 147.4(2) . . ?
O5 Dy1 O7 129.04(16) . . ?
O6 Dy1 O3 137.42(14) . . ?
O1 Dy1 O3 137.35(14) . . ?
O8 Dy1 O3 101.6(2) . . ?
O4 Dy1 O3 53.87(15) . . ?
O2 Dy1 O3 85.15(16) . . ?
O5 Dy1 O3 117.37(14) . . ?
O7 Dy1 O3 78.48(17) . . ?
O6 Dy1 C1 106.95(16) . . ?
O1 Dy1 C1 27.48(15) . . ?
O8 Dy1 C1 91.31(18) . . ?
O4 Dy1 C1 133.74(19) . . ?
O2 Dy1 C1 27.38(15) . . ?
O5 Dy1 C1 77.21(18) . . ?
O7 Dy1 C1 145.29(18) . . ?
O3 Dy1 C1 111.83(16) . . ?
O6 Dy1 C25 27.69(13) . . ?
O1 Dy1 C25 79.95(15) . . ?
O8 Dy1 C25 119.18(19) . . ?
O4 Dy1 C25 78.75(15) . . ?
O2 Dy1 C25 107.71(17) . . ?
O5 Dy1 C25 27.83(13) . . ?
O7 Dy1 C25 104.27(17) . . ?
O3 Dy1 C25 131.67(15) . . ?
C1 Dy1 C25 93.10(17) . . ?
O6 Dy1 C37 83.30(16) . . ?
O1 Dy1 C37 101.19(19) . . ?
O8 Dy1 C37 27.62(17) . . ?
O4 Dy1 C37 106.48(19) . . ?
O2 Dy1 C37 128.99(19) . . ?
O5 Dy1 C37 138.76(16) . . ?
O7 Dy1 C37 26.77(16) . . ?
O3 Dy1 C37 92.86(19) . . ?
C1 Dy1 C37 118.75(19) . . ?
C25 Dy1 C37 110.98(18) . . ?
O6 Dy1 C13 110.67(15) . . ?
O1 Dy1 C13 157.28(16) . . ?
O8 Dy1 C13 116.8(2) . . ?
O4 Dy1 C13 26.69(15) . . ?
O2 Dy1 C13 103.04(15) . . ?
O5 Dy1 C13 98.32(15) . . ?
O7 Dy1 C13 74.18(15) . . ?
O3 Dy1 C13 27.62(14) . . ?
C1 Dy1 C13 130.06(17) . . ?
C25 Dy1 C13 105.43(16) . . ?
C37 Dy1 C13 97.41(19) . . ?
O10 Dy2 O10 119.52(12) 7_568 . ?
O10 Dy2 O10 90.8(2) 7_568 8_648 ?
O10 Dy2 O10 119.52(12) . 8_648 ?
O10 Dy2 O10 119.52(12) 7_568 2_765 ?
O10 Dy2 O10 90.8(2) . 2_765 ?
O10 Dy2 O10 119.52(12) 8_648 2_765 ?
O10 Dy2 O9 54.71(14) 7_568 7_568 ?
O10 Dy2 O9 83.66(17) . 7_568 ?
O10 Dy2 O9 145.53(14) 8_648 7_568 ?
O10 Dy2 O9 82.17(17) 2_765 7_568 ?
O10 Dy2 O9 82.17(17) 7_568 . ?
O10 Dy2 O9 54.71(14) . . ?
O10 Dy2 O9 83.66(18) 8_648 . ?
O10 Dy2 O9 145.53(14) 2_765 . ?
O9 Dy2 O9 91.77(3) 7_568 . ?
O10 Dy2 O9 145.53(14) 7_568 8_648 ?
O10 Dy2 O9 82.17(17) . 8_648 ?
O10 Dy2 O9 54.71(14) 8_648 8_648 ?
O10 Dy2 O9 83.66(17) 2_765 8_648 ?
O9 Dy2 O9 159.75(19) 7_568 8_648 ?
O9 Dy2 O9 91.77(3) . 8_648 ?
O10 Dy2 O9 83.66(18) 7_568 2_765 ?
O10 Dy2 O9 145.53(14) . 2_765 ?
O10 Dy2 O9 82.17(17) 8_648 2_765 ?
O10 Dy2 O9 54.71(14) 2_765 2_765 ?
O9 Dy2 O9 91.77(3) 7_568 2_765 ?
O9 Dy2 O9 159.75(19) . 2_765 ?
O9 Dy2 O9 91.77(3) 8_648 2_765 ?
O10 Dy2 C49 27.41(15) 7_568 7_568 ?
O10 Dy2 C49 102.00(18) . 7_568 ?
O10 Dy2 C49 118.25(17) 8_648 7_568 ?
O10 Dy2 C49 101.92(18) 2_765 7_568 ?
O9 Dy2 C49 27.31(14) 7_568 7_568 ?
O9 Dy2 C49 86.1(2) . 7_568 ?
O9 Dy2 C49 172.89(18) 8_648 7_568 ?
O9 Dy2 C49 88.0(2) 2_765 7_568 ?
O10 Dy2 C49 101.92(17) 7_568 . ?
O10 Dy2 C49 27.41(15) . . ?
O10 Dy2 C49 102.00(18) 8_648 . ?
O10 Dy2 C49 118.25(17) 2_765 . ?
O9 Dy2 C49 88.0(2) 7_568 . ?
O9 Dy2 C49 27.31(14) . . ?
O9 Dy2 C49 86.1(2) 8_648 . ?
O9 Dy2 C49 172.89(17) 2_765 . ?
C49 Dy2 C49 95.00(7) 7_568 . ?
O10 Dy2 C49 118.25(17) 7_568 8_648 ?
O10 Dy2 C49 101.92(18) . 8_648 ?
O10 Dy2 C49 27.41(15) 8_648 8_648 ?
O10 Dy2 C49 102.00(18) 2_765 8_648 ?
O9 Dy2 C49 172.89(18) 7_568 8_648 ?
O9 Dy2 C49 88.0(2) . 8_648 ?
O9 Dy2 C49 27.31(14) 8_648 8_648 ?
O9 Dy2 C49 86.1(2) 2_765 8_648 ?
C49 Dy2 C49 145.7(3) 7_568 8_648 ?
C49 Dy2 C49 95.00(7) . 8_648 ?
O10 Dy2 C49 102.00(18) 7_568 2_765 ?
O10 Dy2 C49 118.25(17) . 2_765 ?
O10 Dy2 C49 101.92(17) 8_648 2_765 ?
O10 Dy2 C49 27.41(15) 2_765 2_765 ?
O9 Dy2 C49 86.1(2) 7_568 2_765 ?
O9 Dy2 C49 172.89(17) . 2_765 ?
O9 Dy2 C49 88.0(2) 8_648 2_765 ?
O9 Dy2 C49 27.31(14) 2_765 2_765 ?
C49 Dy2 C49 95.00(7) 7_568 2_765 ?
C49 Dy2 C49 145.7(3) . 2_765 ?
C49 Dy2 C49 95.00(7) 8_648 2_765 ?
N2 Cu1 N1 128.9(2) 6_663 . ?
N2 Cu1 N3 115.68(18) 6_663 5_544 ?
N1 Cu1 N3 101.44(17) . 5_544 ?
N2 Cu1 N4 103.29(18) 6_663 2_664 ?
N1 Cu1 N4 103.94(18) . 2_664 ?
N3 Cu1 N4 99.30(18) 5_544 2_664 ?
N5 Cu2 N5 95.65(9) 4_658 2_665 ?
N5 Cu2 N5 95.65(9) 4_658 . ?
N5 Cu2 N5 143.4(3) 2_665 . ?
N5 Cu2 N5 143.4(3) 4_658 3_568 ?
N5 Cu2 N5 95.65(9) 2_665 3_568 ?
N5 Cu2 N5 95.65(9) . 3_568 ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 121.2(5) . . ?
O1 C1 C2 118.1(5) . . ?
O2 C1 Dy1 61.5(3) . . ?
O1 C1 Dy1 59.4(3) . . ?
C2 C1 Dy1 174.4(5) . . ?
C3 C2 C5 118.5(5) . . ?
C3 C2 C1 122.4(5) . . ?
C5 C2 C1 119.0(5) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C7 120.8(6) . . ?
C3 C4 H4A 119.6 . . ?
C7 C4 H4A 119.6 . . ?
C6 C5 C2 120.1(6) . . ?
C6 C5 H5A 119.9 . . ?
C2 C5 H5A 119.9 . . ?
C5 C6 C7 122.7(6) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
C4 C7 C6 116.9(5) . . ?
C4 C7 C8 122.9(5) . . ?
C6 C7 C8 120.1(5) . . ?
C11 C8 C9 115.9(5) . . ?
C11 C8 C7 121.2(5) . . ?
C9 C8 C7 122.9(5) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N1 C10 C9 123.3(5) . . ?
N1 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
C8 C11 C12 119.5(5) . . ?
C8 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
N1 C12 C11 125.5(5) . . ?
N1 C12 H12A 117.2 . . ?
C11 C12 H12A 117.2 . . ?
O4 C13 O3 120.1(5) . . ?
O4 C13 C14 119.7(5) . . ?
O3 C13 C14 120.1(5) . . ?
O4 C13 Dy1 59.6(3) . . ?
O3 C13 Dy1 62.1(3) . . ?
C14 C13 Dy1 166.2(4) . . ?
C17 C14 C15 119.9(5) . . ?
C17 C14 C13 121.6(5) . . ?
C15 C14 C13 118.5(5) . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C19 120.8(5) . . ?
C15 C16 H16A 119.6 . . ?
C19 C16 H16A 119.6 . . ?
C14 C17 C18 119.7(5) . . ?
C14 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C16 117.3(5) . . ?
C18 C19 C20 120.8(5) . . ?
C16 C19 C20 121.9(5) . . ?
C21 C20 C23 117.0(5) . . ?
C21 C20 C19 122.2(5) . . ?
C23 C20 C19 120.7(5) . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
N2 C22 C21 123.1(5) . . ?
N2 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
C20 C23 C24 120.0(5) . . ?
C20 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N2 C24 C23 123.1(5) . . ?
N2 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
O6 C25 O5 120.6(5) . . ?
O6 C25 C26 119.4(5) . . ?
O5 C25 C26 119.8(5) . . ?
O6 C25 Dy1 58.8(3) . . ?
O5 C25 Dy1 61.9(3) . . ?
C26 C25 Dy1 173.5(4) . . ?
C27 C26 C29 119.2(5) . . ?
C27 C26 C25 119.7(5) . . ?
C29 C26 C25 121.1(5) . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C31 C28 C27 119.6(5) . . ?
C31 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C26 119.5(6) . . ?
C30 C29 H29A 120.2 . . ?
C26 C29 H29A 120.2 . . ?
C29 C30 C31 122.2(5) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C28 118.8(5) . . ?
C30 C31 C32 121.3(5) . . ?
C28 C31 C32 119.9(5) . . ?
C33 C32 C35 117.7(5) . . ?
C33 C32 C31 120.7(5) . . ?
C35 C32 C31 121.6(5) . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
N3 C34 C33 124.0(5) . . ?
N3 C34 H34A 118.0 . . ?
C33 C34 H34A 118.0 . . ?
C36 C35 C32 119.8(5) . . ?
C36 C35 H35A 120.1 . . ?
C32 C35 H35A 120.1 . . ?
N3 C36 C35 124.0(5) . . ?
N3 C36 H36A 118.0 . . ?
C35 C36 H36A 118.0 . . ?
O7 C37 O8 120.6(6) . . ?
O7 C37 C38 120.0(6) . . ?
O8 C37 C38 119.3(6) . . ?
O7 C37 Dy1 62.2(3) . . ?
O8 C37 Dy1 59.8(3) . . ?
C38 C37 Dy1 165.1(5) . . ?
C39 C38 C41 118.1(6) . . ?
C39 C38 C37 122.5(6) . . ?
C41 C38 C37 119.3(6) . . ?
C38 C39 C40 121.7(8) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C43 C40 C39 120.3(8) . . ?
C43 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C38 C41 C42 120.2(6) . . ?
C38 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 121.1(6) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C40 C43 C42 118.2(6) . . ?
C40 C43 C44 120.9(6) . . ?
C42 C43 C44 120.9(6) . . ?
C47 C44 C45 116.2(5) . . ?
C47 C44 C43 122.0(5) . . ?
C45 C44 C43 121.8(6) . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
N4 C46 C45 124.2(6) . . ?
N4 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
C48 C47 C44 120.6(6) . . ?
C48 C47 H47A 119.7 . . ?
C44 C47 H47A 119.7 . . ?
N4 C48 C47 123.1(6) . . ?
N4 C48 H48A 118.5 . . ?
C47 C48 H48A 118.5 . . ?
O9 C49 O10 119.7(6) . . ?
O9 C49 C50 120.4(6) . . ?
O10 C49 C50 119.9(5) . . ?
O9 C49 Dy2 60.3(3) . . ?
O10 C49 Dy2 59.4(3) . . ?
C50 C49 Dy2 177.7(4) . . ?
C51 C50 C53 116.6(6) . . ?
C51 C50 C49 121.9(6) . . ?
C53 C50 C49 121.4(5) . . ?
C50 C51 C52 121.9(6) . . ?
C50 C51 H51A 119.0 . . ?
C52 C51 H51A 119.0 . . ?
C55 C52 C51 120.9(7) . . ?
C55 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C54 C53 C50 119.7(6) . . ?
C54 C53 H53A 120.1 . . ?
C50 C53 H53A 120.1 . . ?
C55 C54 C53 122.7(7) . . ?
C55 C54 H54A 118.6 . . ?
C53 C54 H54A 118.6 . . ?
C52 C55 C54 117.8(7) . . ?
C52 C55 C56 119.9(6) . . ?
C54 C55 C56 122.2(6) . . ?
C59 C56 C57 115.3(7) . . ?
C59 C56 C55 121.2(6) . . ?
C57 C56 C55 123.5(6) . . ?
C56 C57 C58 120.2(8) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
N5 C58 C57 125.0(7) . . ?
N5 C58 H58A 117.5 . . ?
C57 C58 H58A 117.5 . . ?
C56 C59 C60 121.1(7) . . ?
C56 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
N5 C60 C59 123.3(7) . . ?
N5 C60 H60A 118.4 . . ?
C59 C60 H60A 118.4 . . ?
C1 O1 Dy1 93.1(3) . . ?
C1 O2 Dy1 91.1(3) . . ?
C13 O3 Dy1 90.3(3) . . ?
C13 O4 Dy1 93.7(3) . . ?
C25 O5 Dy1 90.3(3) . . ?
C25 O6 Dy1 93.5(3) . . ?
C37 O7 Dy1 91.1(4) . . ?
C37 O8 Dy1 92.6(4) . . ?
C49 O9 Dy2 92.4(4) . . ?
C49 O10 Dy2 93.2(3) . . ?
C12 N1 C10 115.4(5) . . ?
C12 N1 Cu1 119.5(4) . . ?
C10 N1 Cu1 124.0(3) . . ?
C22 N2 C24 116.2(5) . . ?
C22 N2 Cu1 122.3(4) . 6_666 ?
C24 N2 Cu1 118.9(4) . 6_666 ?
C36 N3 C34 115.7(5) . . ?
C36 N3 Cu1 124.8(3) . 5_455 ?
C34 N3 Cu1 119.1(4) . 5_455 ?
C48 N4 C46 116.4(5) . . ?
C48 N4 Cu1 119.5(4) . 2_666 ?
C46 N4 Cu1 123.9(4) . 2_666 ?
C60 N5 C58 113.9(6) . . ?
C60 N5 Cu2 128.3(5) . . ?
C58 N5 Cu2 117.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.922
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.082

# Attachment '- 2-778963.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 778963'
#TrackingRef '- 2-778963.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Cu1.25 Er1.25 N5 O10'
_chemical_formula_weight         1279.47

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   25.4550(8)
_cell_length_b                   25.4550(8)
_cell_length_c                   15.9224(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10317.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14667
_cell_measurement_theta_min      2.1991
_cell_measurement_theta_max      27.4749

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5090
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            38978
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.53
_reflns_number_total             11736
_reflns_number_gt                10450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0476P)^2^+34.3899P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.042(9)
_refine_ls_number_reflns         11736
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 -0.090443(7) -0.292337(7) -0.498045(15) 0.03346(6) Uani 1 1 d . . .
Er2 Er 0.0000 0.0000 0.0000 0.04496(10) Uani 1 4 d S . .
Cu1 Cu 0.20223(2) 0.11153(3) -0.24883(4) 0.04122(15) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.2500 0.0681(5) Uani 1 4 d S . .
C1 C -0.0257(2) -0.3668(2) -0.5629(4) 0.0494(13) Uani 1 1 d . . .
C2 C 0.0195(3) -0.4020(2) -0.5839(4) 0.0568(16) Uani 1 1 d . . .
C3 C 0.0359(5) -0.4395(4) -0.5304(7) 0.138(6) Uani 1 1 d . . .
H3A H 0.0185 -0.4442 -0.4796 0.165 Uiso 1 1 calc R . .
C4 C 0.0785(5) -0.4711(5) -0.5504(6) 0.139(6) Uani 1 1 d . . .
H4A H 0.0889 -0.4970 -0.5127 0.166 Uiso 1 1 calc R . .
C5 C 0.0472(3) -0.3944(3) -0.6569(4) 0.0531(14) Uani 1 1 d . . .
H5A H 0.0372 -0.3679 -0.6937 0.064 Uiso 1 1 calc R . .
C6 C 0.0896(3) -0.4255(2) -0.6763(4) 0.0527(15) Uani 1 1 d . . .
H6A H 0.1079 -0.4196 -0.7259 0.063 Uiso 1 1 calc R . .
C7 C 0.1056(3) -0.4653(3) -0.6237(4) 0.0559(15) Uani 1 1 d . . .
C8 C 0.1513(2) -0.4986(2) -0.6446(4) 0.0475(13) Uani 1 1 d . . .
C9 C 0.1961(3) -0.4784(2) -0.6822(4) 0.0555(15) Uani 1 1 d . . .
H9A H 0.1992 -0.4424 -0.6913 0.067 Uiso 1 1 calc R . .
C10 C 0.2354(3) -0.5113(2) -0.7058(4) 0.0549(15) Uani 1 1 d . . .
H10A H 0.2649 -0.4965 -0.7311 0.066 Uiso 1 1 calc R . .
C11 C 0.1505(3) -0.5529(3) -0.6321(4) 0.0574(19) Uani 1 1 d . . .
H11A H 0.1220 -0.5688 -0.6058 0.069 Uiso 1 1 calc R . .
C12 C 0.1920(3) -0.5825(2) -0.6588(4) 0.0509(14) Uani 1 1 d . . .
H12A H 0.1901 -0.6187 -0.6510 0.061 Uiso 1 1 calc R . .
C13 C -0.1409(3) -0.3139(3) -0.3525(3) 0.0489(14) Uani 1 1 d . . .
C14 C -0.1670(2) -0.3219(2) -0.2698(3) 0.0487(13) Uani 1 1 d . . .
C15 C -0.2204(2) -0.3260(3) -0.2603(3) 0.0536(15) Uani 1 1 d . . .
H15A H -0.2420 -0.3228 -0.3071 0.064 Uiso 1 1 calc R . .
C16 C -0.2427(3) -0.3349(3) -0.1822(4) 0.0540(15) Uani 1 1 d . . .
H16A H -0.2790 -0.3379 -0.1771 0.065 Uiso 1 1 calc R . .
C17 C -0.1349(3) -0.3266(4) -0.1994(4) 0.074(2) Uani 1 1 d . . .
H17A H -0.0987 -0.3238 -0.2050 0.089 Uiso 1 1 calc R . .
C18 C -0.1568(3) -0.3354(4) -0.1218(4) 0.072(2) Uani 1 1 d . . .
H18A H -0.1349 -0.3387 -0.0752 0.086 Uiso 1 1 calc R . .
C19 C -0.2110(2) -0.3393(2) -0.1114(3) 0.0454(12) Uani 1 1 d . . .
C20 C -0.2325(2) -0.3496(2) -0.0271(3) 0.0408(11) Uani 1 1 d . . .
C21 C -0.27830(17) -0.32592(18) 0.0027(4) 0.0402(9) Uani 1 1 d . . .
H21A H -0.2976 -0.3039 -0.0323 0.048 Uiso 1 1 calc R . .
C22 C -0.2950(2) -0.3350(2) 0.0836(3) 0.0395(11) Uani 1 1 d . . .
H22A H -0.3253 -0.3182 0.1023 0.047 Uiso 1 1 calc R . .
C23 C -0.2082(2) -0.3838(3) 0.0273(3) 0.0529(15) Uani 1 1 d . . .
H23A H -0.1784 -0.4021 0.0101 0.063 Uiso 1 1 calc R . .
C24 C -0.2276(2) -0.3912(3) 0.1066(3) 0.0491(14) Uani 1 1 d . . .
H24A H -0.2101 -0.4147 0.1414 0.059 Uiso 1 1 calc R . .
C25 C -0.1284(2) -0.2555(2) -0.6458(3) 0.0375(10) Uani 1 1 d . . .
C26 C -0.1374(2) -0.2400(2) -0.7345(3) 0.0358(10) Uani 1 1 d . . .
C27 C -0.1132(2) -0.1950(2) -0.7653(3) 0.0469(13) Uani 1 1 d . . .
H27A H -0.0922 -0.1749 -0.7300 0.056 Uiso 1 1 calc R . .
C28 C -0.1200(3) -0.1800(2) -0.8477(4) 0.0488(14) Uani 1 1 d . . .
H28A H -0.1029 -0.1503 -0.8679 0.059 Uiso 1 1 calc R . .
C29 C -0.1691(2) -0.2692(2) -0.7866(3) 0.0468(13) Uani 1 1 d . . .
H29A H -0.1858 -0.2991 -0.7664 0.056 Uiso 1 1 calc R . .
C30 C -0.1759(2) -0.2538(2) -0.8696(3) 0.0470(13) Uani 1 1 d . . .
H30A H -0.1969 -0.2739 -0.9049 0.056 Uiso 1 1 calc R . .
C31 C -0.1522(2) -0.2091(2) -0.9007(3) 0.0428(12) Uani 1 1 d . . .
C32 C -0.16103(19) -0.19245(19) -0.9890(3) 0.0384(11) Uani 1 1 d . . .
C33 C -0.1217(2) -0.1704(3) -1.0369(4) 0.0541(15) Uani 1 1 d . . .
H33A H -0.0880 -0.1670 -1.0151 0.065 Uiso 1 1 calc R . .
C34 C -0.1328(2) -0.1531(3) -1.1175(4) 0.0522(15) Uani 1 1 d . . .
H34A H -0.1058 -0.1380 -1.1486 0.063 Uiso 1 1 calc R . .
C35 C -0.2098(2) -0.1984(2) -1.0258(3) 0.0484(13) Uani 1 1 d . . .
H35A H -0.2372 -0.2140 -0.9961 0.058 Uiso 1 1 calc R . .
C36 C -0.2177(2) -0.1808(2) -1.1069(4) 0.0497(14) Uani 1 1 d . . .
H36A H -0.2507 -0.1855 -1.1310 0.060 Uiso 1 1 calc R . .
C37 C -0.0349(2) -0.2128(2) -0.4305(3) 0.0379(10) Uani 1 1 d . . .
C38 C -0.0033(2) -0.1672(2) -0.4022(3) 0.0361(10) Uani 1 1 d . . .
C39 C -0.0262(2) -0.1247(2) -0.3620(4) 0.0439(13) Uani 1 1 d . . .
H39A H -0.0621 -0.1249 -0.3513 0.053 Uiso 1 1 calc R . .
C40 C 0.0035(2) -0.0821(2) -0.3377(4) 0.0472(13) Uani 1 1 d . . .
H40A H -0.0123 -0.0543 -0.3095 0.057 Uiso 1 1 calc R . .
C41 C 0.0500(2) -0.1660(2) -0.4181(3) 0.0417(11) Uani 1 1 d . . .
H41A H 0.0660 -0.1945 -0.4440 0.050 Uiso 1 1 calc R . .
C42 C 0.0799(2) -0.1227(2) -0.3957(3) 0.0443(12) Uani 1 1 d . . .
H42A H 0.1156 -0.1218 -0.4081 0.053 Uiso 1 1 calc R . .
C43 C 0.0566(2) -0.0807(2) -0.3549(3) 0.0369(10) Uani 1 1 d . . .
C44 C 0.0887(2) -0.0349(2) -0.3297(3) 0.0370(10) Uani 1 1 d . . .
C45 C 0.0861(2) -0.0139(2) -0.2489(3) 0.0406(11) Uani 1 1 d . . .
H45A H 0.0635 -0.0284 -0.2092 0.049 Uiso 1 1 calc R . .
C46 C 0.1171(2) 0.0284(2) -0.2285(3) 0.0398(11) Uani 1 1 d . . .
H46A H 0.1151 0.0413 -0.1739 0.048 Uiso 1 1 calc R . .
C47 C 0.1236(3) -0.0113(3) -0.3842(4) 0.0563(18) Uani 1 1 d . . .
H47A H 0.1278 -0.0244 -0.4384 0.068 Uiso 1 1 calc R . .
C48 C 0.1522(3) 0.0312(3) -0.3587(3) 0.0569(17) Uani 1 1 d . . .
H48A H 0.1748 0.0466 -0.3973 0.068 Uiso 1 1 calc R . .
C49 C 0.1003(3) 0.0180(3) 0.0504(4) 0.0488(14) Uani 1 1 d . . .
C50 C 0.1559(2) 0.0264(3) 0.0790(4) 0.0498(13) Uani 1 1 d . . .
C51 C 0.1678(3) 0.0273(4) 0.1619(4) 0.088(3) Uani 1 1 d . . .
H51A H 0.1409 0.0251 0.2013 0.106 Uiso 1 1 calc R . .
C52 C 0.2196(3) 0.0314(5) 0.1892(5) 0.093(3) Uani 1 1 d . . .
H52A H 0.2267 0.0326 0.2465 0.112 Uiso 1 1 calc R . .
C53 C 0.1963(3) 0.0311(4) 0.0219(4) 0.077(2) Uani 1 1 d . . .
H53A H 0.1890 0.0321 -0.0354 0.092 Uiso 1 1 calc R . .
C54 C 0.2472(3) 0.0342(4) 0.0492(5) 0.081(3) Uani 1 1 d . . .
H54A H 0.2741 0.0367 0.0100 0.097 Uiso 1 1 calc R . .
C55 C 0.2594(3) 0.0338(3) 0.1341(4) 0.0582(16) Uani 1 1 d . . .
C56 C 0.3154(3) 0.0325(3) 0.1638(4) 0.0571(15) Uani 1 1 d . . .
C57 C 0.3292(4) 0.0124(4) 0.2394(5) 0.086(3) Uani 1 1 d . . .
H57A H 0.3035 0.0027 0.2778 0.103 Uiso 1 1 calc R . .
C58 C 0.3822(3) 0.0065(4) 0.2594(6) 0.089(3) Uani 1 1 d . . .
H58A H 0.3903 -0.0075 0.3119 0.107 Uiso 1 1 calc R . .
C59 C 0.3546(3) 0.0521(4) 0.1165(5) 0.070(2) Uani 1 1 d . . .
H59A H 0.3470 0.0699 0.0670 0.084 Uiso 1 1 calc R . .
C60 C 0.4075(3) 0.0458(4) 0.1424(5) 0.075(2) Uani 1 1 d . . .
H60A H 0.4336 0.0614 0.1100 0.090 Uiso 1 1 calc R . .
O1 O -0.0333(2) -0.3264(2) -0.6047(3) 0.0686(14) Uani 1 1 d . . .
O2 O -0.0549(2) -0.37729(17) -0.5017(5) 0.0845(17) Uani 1 1 d . . .
O3 O -0.09206(17) -0.3176(2) -0.3572(2) 0.0574(11) Uani 1 1 d . . .
O4 O -0.16778(17) -0.3045(2) -0.4178(2) 0.0581(12) Uani 1 1 d . . .
O5 O -0.14889(18) -0.29638(19) -0.6155(3) 0.0537(11) Uani 1 1 d . . .
O6 O -0.0999(2) -0.22722(18) -0.6008(3) 0.0619(14) Uani 1 1 d . . .
O7 O -0.08491(14) -0.21108(17) -0.4246(3) 0.0449(9) Uani 1 1 d . . .
O8 O -0.01239(15) -0.25209(16) -0.4623(2) 0.0463(9) Uani 1 1 d . . .
O9 O 0.06442(18) 0.0113(2) 0.1038(3) 0.0612(12) Uani 1 1 d . . .
O10 O 0.0900(2) 0.0175(3) -0.0266(3) 0.0701(15) Uani 1 1 d . . .
N1 N 0.23496(19) -0.56308(18) -0.6953(3) 0.0428(10) Uani 1 1 d . . .
N2 N -0.26952(17) -0.36732(17) 0.1370(2) 0.0378(9) Uani 1 1 d . . .
N3 N -0.18023(19) -0.1572(2) -1.1527(3) 0.0447(11) Uani 1 1 d . . .
N4 N 0.14971(18) 0.05227(19) -0.2815(3) 0.0425(10) Uani 1 1 d . . .
N5 N 0.4222(2) 0.0192(3) 0.2094(4) 0.0676(16) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.03625(10) 0.03841(11) 0.02573(9) -0.00012(12) -0.00140(13) 0.00220(7)
Er2 0.05241(15) 0.05241(15) 0.03006(18) 0.000 0.000 0.000
Cu1 0.0438(3) 0.0524(4) 0.0274(3) -0.0073(3) 0.0048(3) -0.0013(3)
Cu2 0.0518(6) 0.0518(6) 0.1008(14) 0.000 0.000 0.000
C1 0.053(3) 0.042(3) 0.053(3) -0.004(2) 0.014(3) -0.004(2)
C2 0.058(4) 0.042(3) 0.070(4) 0.010(3) 0.024(3) 0.012(3)
C3 0.152(10) 0.117(8) 0.145(10) 0.082(7) 0.110(8) 0.086(7)
C4 0.167(11) 0.140(9) 0.109(7) 0.085(7) 0.095(7) 0.108(9)
C5 0.058(4) 0.054(3) 0.048(3) 0.002(3) 0.009(3) 0.017(3)
C6 0.063(4) 0.054(4) 0.041(3) 0.006(2) 0.015(3) 0.010(3)
C7 0.058(4) 0.054(4) 0.056(3) 0.013(3) 0.018(3) 0.010(3)
C8 0.050(3) 0.046(3) 0.047(3) 0.010(2) 0.009(2) 0.003(2)
C9 0.055(4) 0.040(3) 0.072(4) 0.005(3) 0.016(3) 0.000(3)
C10 0.054(4) 0.042(3) 0.069(4) -0.003(3) 0.010(3) -0.003(3)
C11 0.068(5) 0.046(4) 0.058(4) 0.011(3) 0.020(3) 0.009(3)
C12 0.056(4) 0.050(3) 0.047(3) 0.009(2) 0.012(3) 0.005(3)
C13 0.051(3) 0.061(4) 0.035(3) 0.009(2) -0.001(2) -0.011(3)
C14 0.051(3) 0.058(3) 0.037(3) 0.013(2) -0.004(2) -0.007(3)
C15 0.045(3) 0.080(4) 0.035(3) 0.015(3) -0.005(2) 0.002(3)
C16 0.046(3) 0.077(4) 0.039(3) 0.018(3) -0.001(2) 0.002(3)
C17 0.044(4) 0.142(8) 0.035(3) 0.015(4) 0.002(2) -0.008(4)
C18 0.040(3) 0.137(7) 0.039(3) 0.017(4) -0.002(2) -0.014(4)
C19 0.050(3) 0.052(3) 0.034(2) 0.009(2) 0.002(2) -0.002(2)
C20 0.044(3) 0.045(3) 0.033(2) 0.0014(19) -0.0016(19) -0.007(2)
C21 0.039(2) 0.044(2) 0.038(2) 0.007(3) -0.005(3) 0.0061(16)
C22 0.036(3) 0.044(3) 0.039(2) 0.001(2) 0.006(2) 0.003(2)
C23 0.052(3) 0.068(4) 0.038(3) 0.012(2) 0.014(2) 0.025(3)
C24 0.045(3) 0.065(4) 0.037(3) 0.011(2) 0.008(2) 0.018(3)
C25 0.044(3) 0.039(3) 0.029(2) -0.0002(19) -0.0010(19) 0.002(2)
C26 0.042(3) 0.039(2) 0.026(2) -0.0005(18) 0.0021(18) 0.0000(19)
C27 0.058(3) 0.046(3) 0.036(3) 0.003(2) -0.007(2) -0.009(2)
C28 0.064(4) 0.042(3) 0.041(3) 0.006(2) -0.007(3) -0.016(3)
C29 0.052(3) 0.054(3) 0.035(2) 0.013(2) -0.008(2) -0.015(3)
C30 0.055(3) 0.051(3) 0.035(2) 0.009(2) -0.012(2) -0.018(3)
C31 0.053(3) 0.046(3) 0.029(2) 0.010(2) -0.005(2) -0.005(2)
C32 0.040(2) 0.043(2) 0.032(3) 0.009(2) -0.005(2) -0.0022(17)
C33 0.040(3) 0.076(4) 0.046(3) 0.021(3) -0.010(2) -0.011(3)
C34 0.045(3) 0.071(4) 0.040(3) 0.022(3) -0.005(2) -0.004(3)
C35 0.047(3) 0.054(3) 0.044(3) 0.020(2) -0.006(2) -0.009(2)
C36 0.046(3) 0.055(3) 0.048(3) 0.016(3) -0.013(2) -0.009(3)
C37 0.041(3) 0.043(3) 0.030(2) 0.0009(19) -0.0007(19) 0.005(2)
C38 0.038(3) 0.040(3) 0.030(2) -0.0003(19) 0.0004(19) 0.003(2)
C39 0.036(3) 0.038(3) 0.058(3) -0.011(3) 0.006(2) -0.001(2)
C40 0.040(3) 0.041(3) 0.061(3) -0.011(3) 0.010(2) 0.005(2)
C41 0.040(3) 0.045(3) 0.040(3) -0.010(2) 0.004(2) 0.002(2)
C42 0.035(3) 0.053(3) 0.045(3) -0.008(2) 0.005(2) 0.002(2)
C43 0.039(3) 0.036(3) 0.035(2) 0.0009(19) 0.0033(19) -0.002(2)
C44 0.039(3) 0.040(3) 0.033(2) 0.002(2) 0.0013(19) 0.004(2)
C45 0.046(3) 0.043(3) 0.033(2) 0.005(2) 0.009(2) -0.003(2)
C46 0.041(3) 0.054(3) 0.025(2) -0.003(2) 0.0048(18) 0.001(2)
C47 0.072(4) 0.065(4) 0.032(3) -0.009(3) 0.009(3) -0.027(3)
C48 0.059(4) 0.079(5) 0.033(3) -0.010(3) 0.012(2) -0.023(3)
C49 0.050(4) 0.054(4) 0.042(3) -0.004(3) 0.002(3) 0.000(3)
C50 0.047(3) 0.057(4) 0.045(3) -0.005(2) 0.001(2) 0.000(3)
C51 0.060(5) 0.166(9) 0.038(3) -0.011(4) 0.007(3) -0.018(5)
C52 0.056(5) 0.179(11) 0.044(4) -0.005(5) -0.002(3) -0.014(5)
C53 0.050(4) 0.133(7) 0.047(4) 0.018(4) -0.003(3) -0.007(4)
C54 0.057(4) 0.131(8) 0.055(4) 0.016(4) 0.000(3) -0.012(5)
C55 0.055(4) 0.068(4) 0.052(3) 0.008(3) -0.001(3) -0.009(3)
C56 0.061(4) 0.057(4) 0.053(3) 0.010(3) -0.004(3) -0.010(3)
C57 0.082(6) 0.114(7) 0.063(5) 0.020(5) 0.001(4) -0.017(5)
C58 0.065(5) 0.128(8) 0.075(5) 0.024(5) -0.015(4) -0.006(5)
C59 0.062(5) 0.093(6) 0.055(4) 0.014(4) -0.019(4) -0.004(4)
C60 0.073(5) 0.091(6) 0.060(4) 0.014(4) -0.004(4) -0.009(4)
O1 0.083(4) 0.078(3) 0.045(2) 0.006(2) 0.013(2) 0.035(3)
O2 0.090(3) 0.051(2) 0.113(4) 0.027(4) 0.061(4) 0.027(2)
O3 0.051(2) 0.085(3) 0.036(2) 0.018(2) 0.0025(17) 0.003(2)
O4 0.049(2) 0.095(4) 0.0310(18) 0.019(2) 0.0011(17) -0.009(2)
O5 0.053(3) 0.069(3) 0.039(2) 0.020(2) -0.0101(19) -0.022(2)
O6 0.098(4) 0.049(3) 0.039(2) 0.0075(18) -0.023(2) -0.022(2)
O7 0.0295(18) 0.053(2) 0.052(2) -0.0128(18) -0.0009(16) 0.0041(16)
O8 0.0372(19) 0.045(2) 0.057(2) -0.0162(17) 0.0013(16) 0.0007(16)
O9 0.055(3) 0.091(4) 0.037(2) -0.013(2) 0.0036(18) 0.000(2)
O10 0.063(3) 0.112(4) 0.035(2) 0.008(2) 0.0024(19) -0.010(3)
N1 0.046(3) 0.043(2) 0.039(2) 0.0016(18) 0.0028(19) 0.0027(19)
N2 0.041(2) 0.042(2) 0.0306(19) 0.0019(17) 0.0063(16) 0.0028(18)
N3 0.045(3) 0.055(3) 0.034(2) 0.0146(19) -0.0044(18) 0.000(2)
N4 0.043(2) 0.052(3) 0.032(2) -0.0003(18) 0.0045(17) -0.003(2)
N5 0.061(4) 0.072(4) 0.070(4) 0.023(3) -0.017(3) -0.017(3)

_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 O8 2.307(4) . ?
Er1 O3 2.334(4) . ?
Er1 O6 2.341(4) . ?
Er1 O2 2.345(4) . ?
Er1 O4 2.367(4) . ?
Er1 O7 2.380(4) . ?
Er1 O5 2.392(4) . ?
Er1 O1 2.399(4) . ?
Er1 C37 2.694(5) . ?
Er1 C13 2.705(6) . ?
Er1 C25 2.711(5) . ?
Er1 C1 2.716(6) . ?
Er2 O9 2.345(4) 4 ?
Er2 O9 2.345(4) . ?
Er2 O9 2.345(4) 2 ?
Er2 O9 2.345(4) 3 ?
Er2 O10 2.372(5) 4 ?
Er2 O10 2.372(5) . ?
Er2 O10 2.372(5) 2 ?
Er2 O10 2.372(5) 3 ?
Er2 C49 2.716(7) . ?
Er2 C49 2.716(7) 4 ?
Er2 C49 2.716(7) 2 ?
Er2 C49 2.716(7) 3 ?
Cu1 N3 2.002(4) 2_556 ?
Cu1 N2 2.028(4) 5_554 ?
Cu1 N4 2.082(5) . ?
Cu1 N1 2.192(5) 6_545 ?
Cu2 N5 2.139(6) 7 ?
Cu2 N5 2.139(6) . ?
Cu2 N5 2.139(6) 8_545 ?
Cu2 N5 2.139(6) 2_655 ?
C1 O1 1.240(7) . ?
C1 O2 1.255(8) . ?
C1 C2 1.495(8) . ?
C2 C3 1.345(10) . ?
C2 C5 1.373(8) . ?
C3 C4 1.389(11) . ?
C3 H3A 0.9300 . ?
C4 C7 1.364(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.376(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.476(8) . ?
C8 C9 1.388(8) . ?
C8 C11 1.397(9) . ?
C9 C10 1.357(9) . ?
C9 H9A 0.9300 . ?
C10 N1 1.329(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(9) . ?
C11 H11A 0.9300 . ?
C12 N1 1.335(7) . ?
C12 H12A 0.9300 . ?
C13 O3 1.248(8) . ?
C13 O4 1.268(7) . ?
C13 C14 1.490(8) . ?
C14 C15 1.372(8) . ?
C14 C17 1.392(8) . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9300 . ?
C16 C19 1.391(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.394(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.473(7) . ?
C20 C23 1.376(8) . ?
C20 C21 1.395(7) . ?
C21 C22 1.378(8) . ?
C21 H21A 0.9300 . ?
C22 N2 1.349(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9300 . ?
C24 N2 1.320(7) . ?
C24 H24A 0.9300 . ?
C25 O6 1.248(7) . ?
C25 O5 1.260(6) . ?
C25 C26 1.483(6) . ?
C26 C29 1.375(7) . ?
C26 C27 1.390(7) . ?
C27 C28 1.376(7) . ?
C27 H27A 0.9300 . ?
C28 C31 1.389(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.390(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.486(7) . ?
C32 C33 1.377(7) . ?
C32 C35 1.381(7) . ?
C33 C34 1.385(7) . ?
C33 H33A 0.9300 . ?
C34 N3 1.336(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.381(7) . ?
C35 H35A 0.9300 . ?
C36 N3 1.343(7) . ?
C36 H36A 0.9300 . ?
C37 O8 1.260(6) . ?
C37 O7 1.277(6) . ?
C37 C38 1.481(7) . ?
C38 C41 1.381(7) . ?
C38 C39 1.385(7) . ?
C39 C40 1.376(8) . ?
C39 H39A 0.9300 . ?
C40 C43 1.381(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.387(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.383(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.478(7) . ?
C44 C47 1.381(8) . ?
C44 C45 1.395(7) . ?
C45 C46 1.374(7) . ?
C45 H45A 0.9300 . ?
C46 N4 1.331(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.366(9) . ?
C47 H47A 0.9300 . ?
C48 N4 1.342(7) . ?
C48 H48A 0.9300 . ?
C49 O10 1.254(7) . ?
C49 O9 1.260(8) . ?
C49 C50 1.501(9) . ?
C50 C51 1.355(9) . ?
C50 C53 1.379(9) . ?
C51 C52 1.392(11) . ?
C51 H51A 0.9300 . ?
C52 C55 1.340(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.368(10) . ?
C53 H53A 0.9300 . ?
C54 C55 1.388(10) . ?
C54 H54A 0.9300 . ?
C55 C56 1.502(9) . ?
C56 C59 1.346(11) . ?
C56 C57 1.354(10) . ?
C57 C58 1.395(11) . ?
C57 H57A 0.9300 . ?
C58 N5 1.333(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.417(11) . ?
C59 H59A 0.9300 . ?
C60 N5 1.317(9) . ?
C60 H60A 0.9300 . ?
N1 Cu1 2.192(5) 6_544 ?
N2 Cu1 2.028(4) 5_445 ?
N3 Cu1 2.002(4) 2_554 ?

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
O8 Er1 O3 84.29(15) . . ?
O8 Er1 O6 86.95(16) . . ?
O3 Er1 O6 149.84(18) . . ?
O8 Er1 O2 94.79(18) . . ?
O3 Er1 O2 77.1(2) . . ?
O6 Er1 O2 132.5(2) . . ?
O8 Er1 O4 129.88(15) . . ?
O3 Er1 O4 55.29(15) . . ?
O6 Er1 O4 112.55(18) . . ?
O2 Er1 O4 102.34(17) . . ?
O8 Er1 O7 56.08(13) . . ?
O3 Er1 O7 76.60(17) . . ?
O6 Er1 O7 74.57(16) . . ?
O2 Er1 O7 142.3(2) . . ?
O4 Er1 O7 84.12(16) . . ?
O8 Er1 O5 138.39(14) . . ?
O3 Er1 O5 136.78(15) . . ?
O6 Er1 O5 54.55(15) . . ?
O2 Er1 O5 100.4(2) . . ?
O4 Er1 O5 84.21(16) . . ?
O7 Er1 O5 117.27(15) . . ?
O8 Er1 O1 79.19(17) . . ?
O3 Er1 O1 126.28(16) . . ?
O6 Er1 O1 79.86(18) . . ?
O2 Er1 O1 54.22(18) . . ?
O4 Er1 O1 147.1(2) . . ?
O7 Er1 O1 128.75(17) . . ?
O5 Er1 O1 78.95(17) . . ?
O8 Er1 C37 27.82(14) . . ?
O3 Er1 C37 80.36(16) . . ?
O6 Er1 C37 78.51(15) . . ?
O2 Er1 C37 120.1(2) . . ?
O4 Er1 C37 108.61(16) . . ?
O7 Er1 C37 28.30(14) . . ?
O5 Er1 C37 132.14(15) . . ?
O1 Er1 C37 103.64(18) . . ?
O8 Er1 C13 106.71(16) . . ?
O3 Er1 C13 27.44(17) . . ?
O6 Er1 C13 133.9(2) . . ?
O2 Er1 C13 91.0(2) . . ?
O4 Er1 C13 27.94(16) . . ?
O7 Er1 C13 77.49(18) . . ?
O5 Er1 C13 111.46(16) . . ?
O1 Er1 C13 145.20(19) . . ?
C37 Er1 C13 93.41(17) . . ?
O8 Er1 C25 111.55(15) . . ?
O3 Er1 C25 157.40(16) . . ?
O6 Er1 C25 27.37(15) . . ?
O2 Er1 C25 115.8(2) . . ?
O4 Er1 C25 102.55(15) . . ?
O7 Er1 C25 98.44(15) . . ?
O5 Er1 C25 27.70(15) . . ?
O1 Er1 C25 74.14(15) . . ?
C37 Er1 C25 105.87(15) . . ?
C13 Er1 C25 130.13(18) . . ?
O8 Er1 C1 83.17(16) . . ?
O3 Er1 C1 100.61(18) . . ?
O6 Er1 C1 106.92(19) . . ?
O2 Er1 C1 27.49(18) . . ?
O4 Er1 C1 128.23(18) . . ?
O7 Er1 C1 139.25(16) . . ?
O5 Er1 C1 92.86(19) . . ?
O1 Er1 C1 27.17(16) . . ?
C37 Er1 C1 110.98(17) . . ?
C13 Er1 C1 118.19(19) . . ?
C25 Er1 C1 97.32(17) . . ?
O9 Er2 O9 119.75(12) 4 . ?
O9 Er2 O9 119.75(12) 4 2 ?
O9 Er2 O9 90.4(2) . 2 ?
O9 Er2 O9 90.4(2) 4 3 ?
O9 Er2 O9 119.75(12) . 3 ?
O9 Er2 O9 119.75(12) 2 3 ?
O9 Er2 O10 55.08(15) 4 4 ?
O9 Er2 O10 83.52(19) . 4 ?
O9 Er2 O10 82.03(19) 2 4 ?
O9 Er2 O10 145.49(15) 3 4 ?
O9 Er2 O10 82.03(19) 4 . ?
O9 Er2 O10 55.08(15) . . ?
O9 Er2 O10 145.49(15) 2 . ?
O9 Er2 O10 83.52(19) 3 . ?
O10 Er2 O10 91.83(4) 4 . ?
O9 Er2 O10 83.52(19) 4 2 ?
O9 Er2 O10 145.49(15) . 2 ?
O9 Er2 O10 55.08(15) 2 2 ?
O9 Er2 O10 82.03(19) 3 2 ?
O10 Er2 O10 91.83(4) 4 2 ?
O10 Er2 O10 159.4(2) . 2 ?
O9 Er2 O10 145.49(15) 4 3 ?
O9 Er2 O10 82.03(19) . 3 ?
O9 Er2 O10 83.52(19) 2 3 ?
O9 Er2 O10 55.08(15) 3 3 ?
O10 Er2 O10 159.4(2) 4 3 ?
O10 Er2 O10 91.83(4) . 3 ?
O10 Er2 O10 91.83(4) 2 3 ?
O9 Er2 C49 101.84(19) 4 . ?
O9 Er2 C49 27.60(16) . . ?
O9 Er2 C49 118.03(17) 2 . ?
O9 Er2 C49 102.18(19) 3 . ?
O10 Er2 C49 87.7(2) 4 . ?
O10 Er2 C49 27.48(15) . . ?
O10 Er2 C49 173.06(18) 2 . ?
O10 Er2 C49 86.2(2) 3 . ?
O9 Er2 C49 27.60(16) 4 4 ?
O9 Er2 C49 102.18(19) . 4 ?
O9 Er2 C49 101.84(19) 2 4 ?
O9 Er2 C49 118.03(17) 3 4 ?
O10 Er2 C49 27.48(15) 4 4 ?
O10 Er2 C49 86.2(2) . 4 ?
O10 Er2 C49 87.7(2) 2 4 ?
O10 Er2 C49 173.06(18) 3 4 ?
C49 Er2 C49 95.01(7) . 4 ?
O9 Er2 C49 102.18(19) 4 2 ?
O9 Er2 C49 118.03(17) . 2 ?
O9 Er2 C49 27.60(16) 2 2 ?
O9 Er2 C49 101.84(19) 3 2 ?
O10 Er2 C49 86.2(2) 4 2 ?
O10 Er2 C49 173.06(18) . 2 ?
O10 Er2 C49 27.48(15) 2 2 ?
O10 Er2 C49 87.7(2) 3 2 ?
C49 Er2 C49 145.6(3) . 2 ?
C49 Er2 C49 95.01(7) 4 2 ?
O9 Er2 C49 118.03(17) 4 3 ?
O9 Er2 C49 101.84(19) . 3 ?
O9 Er2 C49 102.18(19) 2 3 ?
O9 Er2 C49 27.60(16) 3 3 ?
O10 Er2 C49 173.06(18) 4 3 ?
O10 Er2 C49 87.7(2) . 3 ?
O10 Er2 C49 86.2(2) 2 3 ?
O10 Er2 C49 27.48(15) 3 3 ?
C49 Er2 C49 95.01(7) . 3 ?
C49 Er2 C49 145.6(3) 4 3 ?
C49 Er2 C49 95.01(7) 2 3 ?
N3 Cu1 N2 129.1(2) 2_556 5_554 ?
N3 Cu1 N4 115.60(18) 2_556 . ?
N2 Cu1 N4 101.31(17) 5_554 . ?
N3 Cu1 N1 103.48(19) 2_556 6_545 ?
N2 Cu1 N1 103.85(17) 5_554 6_545 ?
N4 Cu1 N1 99.09(18) . 6_545 ?
N5 Cu2 N5 95.25(10) 7 . ?
N5 Cu2 N5 144.8(4) 7 8_545 ?
N5 Cu2 N5 95.25(10) . 8_545 ?
N5 Cu2 N5 95.25(10) 7 2_655 ?
N5 Cu2 N5 144.8(4) . 2_655 ?
N5 Cu2 N5 95.25(10) 8_545 2_655 ?
O1 C1 O2 120.1(6) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 C2 120.1(6) . . ?
O1 C1 Er1 62.0(3) . . ?
O2 C1 Er1 59.6(3) . . ?
C2 C1 Er1 165.8(5) . . ?
C3 C2 C5 118.4(6) . . ?
C3 C2 C1 121.4(6) . . ?
C5 C2 C1 120.1(6) . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C7 C4 C3 121.9(7) . . ?
C7 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C6 C5 C2 120.9(6) . . ?
C6 C5 H5A 119.6 . . ?
C2 C5 H5A 119.6 . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C4 C7 C6 116.7(6) . . ?
C4 C7 C8 122.0(6) . . ?
C6 C7 C8 121.3(5) . . ?
C9 C8 C11 116.1(6) . . ?
C9 C8 C7 122.1(6) . . ?
C11 C8 C7 121.7(6) . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
N1 C10 C9 124.7(6) . . ?
N1 C10 H10A 117.6 . . ?
C9 C10 H10A 117.6 . . ?
C12 C11 C8 119.4(7) . . ?
C12 C11 H11A 120.3 . . ?
C8 C11 H11A 120.3 . . ?
N1 C12 C11 124.4(6) . . ?
N1 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
O3 C13 O4 120.2(5) . . ?
O3 C13 C14 119.1(5) . . ?
O4 C13 C14 120.6(6) . . ?
O3 C13 Er1 59.5(3) . . ?
O4 C13 Er1 61.0(3) . . ?
C14 C13 Er1 175.6(5) . . ?
C15 C14 C17 119.1(5) . . ?
C15 C14 C13 123.4(5) . . ?
C17 C14 C13 117.5(5) . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C19 120.1(6) . . ?
C15 C16 H16A 119.9 . . ?
C19 C16 H16A 119.9 . . ?
C18 C17 C14 120.1(6) . . ?
C18 C17 H17A 120.0 . . ?
C14 C17 H17A 120.0 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C16 C19 C18 118.3(5) . . ?
C16 C19 C20 122.4(5) . . ?
C18 C19 C20 119.3(5) . . ?
C23 C20 C21 115.8(5) . . ?
C23 C20 C19 121.2(5) . . ?
C21 C20 C19 122.9(5) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
N2 C22 C21 122.9(5) . . ?
N2 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
C24 C23 C20 120.3(5) . . ?
C24 C23 H23A 119.9 . . ?
C20 C23 H23A 119.9 . . ?
N2 C24 C23 124.6(5) . . ?
N2 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
O6 C25 O5 119.7(5) . . ?
O6 C25 C26 118.9(5) . . ?
O5 C25 C26 121.3(5) . . ?
O6 C25 Er1 59.6(3) . . ?
O5 C25 Er1 61.9(3) . . ?
C26 C25 Er1 166.6(4) . . ?
C29 C26 C27 119.4(4) . . ?
C29 C26 C25 121.5(5) . . ?
C27 C26 C25 119.1(5) . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C31 120.3(5) . . ?
C27 C28 H28A 119.8 . . ?
C31 C28 H28A 119.8 . . ?
C26 C29 C30 119.7(5) . . ?
C26 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C28 118.6(5) . . ?
C30 C31 C32 120.5(5) . . ?
C28 C31 C32 120.9(5) . . ?
C33 C32 C35 117.6(5) . . ?
C33 C32 C31 121.9(5) . . ?
C35 C32 C31 120.4(5) . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N3 C34 C33 123.2(5) . . ?
N3 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
C36 C35 C32 119.4(5) . . ?
C36 C35 H35A 120.3 . . ?
C32 C35 H35A 120.3 . . ?
N3 C36 C35 123.3(5) . . ?
N3 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
O8 C37 O7 120.6(5) . . ?
O8 C37 C38 119.9(5) . . ?
O7 C37 C38 119.5(5) . . ?
O8 C37 Er1 58.7(3) . . ?
O7 C37 Er1 62.1(3) . . ?
C38 C37 Er1 174.2(3) . . ?
C41 C38 C39 118.7(5) . . ?
C41 C38 C37 119.7(5) . . ?
C39 C38 C37 121.7(5) . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C43 120.1(5) . . ?
C39 C40 H40A 119.9 . . ?
C43 C40 H40A 119.9 . . ?
C38 C41 C42 120.7(5) . . ?
C38 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C40 C43 C42 119.6(5) . . ?
C40 C43 C44 120.4(5) . . ?
C42 C43 C44 120.0(5) . . ?
C47 C44 C45 116.3(5) . . ?
C47 C44 C43 121.9(5) . . ?
C45 C44 C43 121.8(4) . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
N4 C46 C45 124.5(5) . . ?
N4 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
C48 C47 C44 120.0(5) . . ?
C48 C47 H47A 120.0 . . ?
C44 C47 H47A 120.0 . . ?
N4 C48 C47 124.4(6) . . ?
N4 C48 H48A 117.8 . . ?
C47 C48 H48A 117.8 . . ?
O10 C49 O9 120.4(6) . . ?
O10 C49 C50 119.7(6) . . ?
O9 C49 C50 119.9(5) . . ?
O10 C49 Er2 60.8(4) . . ?
O9 C49 Er2 59.6(3) . . ?
C50 C49 Er2 178.4(5) . . ?
C51 C50 C53 118.3(6) . . ?
C51 C50 C49 120.6(6) . . ?
C53 C50 C49 121.0(5) . . ?
C50 C51 C52 121.2(7) . . ?
C50 C51 H51A 119.4 . . ?
C52 C51 H51A 119.4 . . ?
C55 C52 C51 121.0(7) . . ?
C55 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C54 C53 C50 120.1(6) . . ?
C54 C53 H53A 120.0 . . ?
C50 C53 H53A 120.0 . . ?
C53 C54 C55 121.5(7) . . ?
C53 C54 H54A 119.3 . . ?
C55 C54 H54A 119.3 . . ?
C52 C55 C54 117.9(7) . . ?
C52 C55 C56 120.7(6) . . ?
C54 C55 C56 121.3(6) . . ?
C59 C56 C57 116.4(7) . . ?
C59 C56 C55 121.4(6) . . ?
C57 C56 C55 122.3(7) . . ?
C56 C57 C58 119.7(8) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
N5 C58 C57 125.1(8) . . ?
N5 C58 H58A 117.4 . . ?
C57 C58 H58A 117.4 . . ?
C56 C59 C60 120.0(7) . . ?
C56 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
N5 C60 C59 124.3(8) . . ?
N5 C60 H60A 117.8 . . ?
C59 C60 H60A 117.8 . . ?
C1 O1 Er1 90.8(4) . . ?
C1 O2 Er1 92.9(4) . . ?
C13 O3 Er1 93.1(3) . . ?
C13 O4 Er1 91.0(4) . . ?
C25 O5 Er1 90.4(3) . . ?
C25 O6 Er1 93.1(3) . . ?
C37 O7 Er1 89.6(3) . . ?
C37 O8 Er1 93.5(3) . . ?
C49 O9 Er2 92.8(4) . . ?
C49 O10 Er2 91.7(4) . . ?
C10 N1 C12 115.5(5) . . ?
C10 N1 Cu1 120.2(4) . 6_544 ?
C12 N1 Cu1 124.0(4) . 6_544 ?
C24 N2 C22 116.0(4) . . ?
C24 N2 Cu1 119.6(4) . 5_445 ?
C22 N2 Cu1 123.8(3) . 5_445 ?
C34 N3 C36 116.7(4) . . ?
C34 N3 Cu1 122.0(4) . 2_554 ?
C36 N3 Cu1 118.4(4) . 2_554 ?
C46 N4 C48 115.3(5) . . ?
C46 N4 Cu1 125.0(4) . . ?
C48 N4 Cu1 119.2(4) . . ?
C60 N5 C58 113.1(7) . . ?
C60 N5 Cu2 128.7(5) . . ?
C58 N5 Cu2 118.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.085