# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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-Er
_database_code_depnum_ccdc_archive 'CCDC 1029463'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H62 Cu2 Er2 N4 O42'
_chemical_formula_weight         1636.46

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.632(2)
_cell_length_b                   13.862(3)
_cell_length_c                   19.498(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.98(3)
_cell_angle_gamma                90.00
_cell_volume                     2830.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5639
_cell_measurement_theta_min      3.6250
_cell_measurement_theta_max      28.5510

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_T_max  0.5330
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10839
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.49
_reflns_number_total             5239
_reflns_number_gt                4577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
Details about restraints were list as follows. 
isor 0.001 cu1
DFIX 0.85 0.01 O13 H13B O13 H13A
DFIX 0.85 0.01 O12 H12B O12 H12C
DFIX 0.85 0.01 O11 H11B O11 H11C
;

_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)+(0.0326P)²+6.9877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5239
_refine_ls_number_parameters     439
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.075
_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
O1 O 0.7840(3) 0.4236(2) 0.87866(19) 0.0132(8) Uani 1 1 d . . .
Er1 Er 0.155016(19) 0.067076(15) 0.555911(12) 0.00917(9) Uani 1 1 d . . .
Cu1 Cu 0.75657(5) 0.06790(4) 0.78942(3) 0.01012(14) Uani 1 1 d U . .
N1 N 0.8710(4) 0.1798(3) 0.7796(2) 0.0130(9) Uani 1 1 d . A .
C1 C 0.8489(4) 0.2607(3) 0.8124(3) 0.0136(11) Uani 1 1 d . . .
H1A H 0.7839 0.2605 0.8388 0.016 Uiso 1 1 calc R B .
O2 O 0.9425(3) 0.5083(2) 0.84891(19) 0.0130(8) Uani 1 1 d . . .
C2 C 0.9171(4) 0.3447(3) 0.8093(3) 0.0107(10) Uani 1 1 d . A .
N2 N 0.3583(4) 0.4553(3) 0.7060(2) 0.0119(9) Uani 1 1 d . . 1
O3 O 1.1959(3) 0.4391(2) 0.82397(19) 0.0159(8) Uani 1 1 d . A 1
C3 C 1.0181(4) 0.3446(3) 0.7721(3) 0.0122(11) Uani 1 1 d . A 1
O4 O 1.1007(3) 0.4761(2) 0.71587(19) 0.0133(8) Uani 1 1 d . . 1
C4 C 1.0396(5) 0.2611(4) 0.7375(3) 0.0160(11) Uani 1 1 d . A 1
H4A H 1.1049 0.2592 0.7113 0.019 Uiso 1 1 calc R A 1
O5 O 0.2867(3) 0.1329(2) 0.65912(19) 0.0142(8) Uani 1 1 d . B 1
C5 C 0.9648(5) 0.1803(3) 0.7413(3) 0.0154(11) Uani 1 1 d . A 1
H5A H 0.9796 0.1251 0.7167 0.019 Uiso 1 1 calc R A 1
C6 C 0.8796(5) 0.4313(3) 0.8475(3) 0.0118(11) Uani 1 1 d . . 1
O6 O 0.2699(3) 0.2228(3) 0.5641(2) 0.0189(8) Uani 1 1 d . B 1
C7 C 1.1109(5) 0.4277(3) 0.7724(3) 0.0113(11) Uani 1 1 d . A 1
O7 O 0.6116(3) 0.1584(2) 0.78135(19) 0.0130(8) Uani 1 1 d . B 1
C8 C 0.3150(5) 0.3790(4) 0.6669(3) 0.0151(11) Uani 1 1 d . B 1
H8A H 0.2394 0.3857 0.6351 0.018 Uiso 1 1 calc R B 1
O8 O 0.5862(3) 0.1526(3) 0.6650(2) 0.0250(9) Uani 1 1 d . B 1
O9 O -0.0797(3) 0.0610(2) 0.51863(19) 0.0140(8) Uani 1 1 d . . 1
C9 C 0.3759(5) 0.2915(3) 0.6710(3) 0.0109(10) Uani 1 1 d . B 1
O10 O 0.0029(3) 0.1913(2) 0.57095(19) 0.0143(8) Uani 1 1 d . B 1
C10 C 0.4908(4) 0.2813(3) 0.7166(2) 0.0080(10) Uani 1 1 d U B 1
C11 C 0.5388(4) 0.3606(3) 0.7559(3) 0.0108(10) Uani 1 1 d . B 1
H11A H 0.6165 0.3564 0.7861 0.013 Uiso 1 1 calc R B 1
O11 O 0.7952(5) 0.0843(3) 0.9058(2) 0.0320(11) Uani 1 1 d D B 1
H11C H 0.762(7) 0.064(5) 0.940(3) 0.07(3) Uiso 1 1 d D C 1
H11B H 0.864(4) 0.107(5) 0.929(3) 0.05(2) Uiso 1 1 d D D 1
C12 C 0.4705(5) 0.4456(3) 0.7500(3) 0.0117(11) Uani 1 1 d . B 1
H12A H 0.5028 0.4981 0.7773 0.014 Uiso 1 1 calc R B 1
O12 O 0.3529(3) 0.0280(3) 0.5298(2) 0.0162(8) Uani 1 1 d D B 1
H12B H 0.413(6) -0.006(5) 0.552(4) 0.09(3) Uiso 1 1 d D E 1
H12C H 0.378(6) 0.053(4) 0.495(2) 0.04(2) Uiso 1 1 d D F 1
O13 O 0.1335(4) 0.1339(3) 0.4455(2) 0.0173(8) Uani 1 1 d D B 1
H13B H 0.165(7) 0.112(5) 0.412(3) 0.06(3) Uiso 1 1 d D G 1
H13A H 0.139(6) 0.1945(10) 0.442(3) 0.029(18) Uiso 1 1 d D H 1
C13 C 0.5679(4) 0.1888(3) 0.7191(3) 0.0100(10) Uani 1 1 d U B 1
C14 C 0.3086(4) 0.2099(4) 0.6280(3) 0.0130(11) Uani 1 1 d . B 1
O14 O 0.5576(3) 0.5846(3) 0.0886(2) 0.0258(10) Uani 1 1 d . I 1
H14A H 0.6011 0.6440 0.1025 0.039 Uiso 1 1 d R I 1
O15 O 0.4808(5) 0.2799(3) 0.3890(3) 0.0505(14) Uani 1 1 d . J 1
H15F H 0.4213 0.2804 0.3459 0.076 Uiso 1 1 d R J 1
C15 C -0.2261(5) 0.1862(4) 0.5380(3) 0.0278(15) Uani 1 1 d . B 1
H15A H -0.2602 0.2017 0.4904 0.042 Uiso 1 1 calc R B 1
H15B H -0.2221 0.2436 0.5658 0.042 Uiso 1 1 calc R B 1
H15C H -0.2803 0.1397 0.5549 0.042 Uiso 1 1 calc R B 1
C16 C -0.0949(5) 0.1451(4) 0.5424(3) 0.0150(11) Uani 1 1 d . B 1
O16 O 0.2891(5) 0.3945(4) 0.3022(3) 0.0470(13) Uani 1 1 d . K 1
H16A H 0.3349 0.4544 0.3093 0.071 Uiso 1 1 d R K 1
O19 O 0.9684(8) 0.1117(6) 0.0878(5) 0.038(2) Uani 0.50 1 d P L 1
H19A H 0.8907 0.0834 0.0638 0.057 Uiso 0.50 1 d PR L 1
H19B H 0.9884 0.1679 0.0630 0.057 Uiso 0.50 1 d PR L 1
O20 O 0.7015(16) 0.5492(8) 0.4872(6) 0.081(5) Uani 0.50 1 d P M 1
O21 O 0.6728(7) 0.4563(6) 0.5217(4) 0.0278(19) Uani 0.50 1 d P N 2
O22 O 0.7194(12) 0.4377(6) 0.6085(6) 0.054(3) Uani 0.50 1 d P O 3
O23 O 0.8465(12) 0.4919(14) 0.6372(7) 0.142(9) Uani 0.50 1 d P P 4
H23A H 0.7649 0.5011 0.6080 0.213 Uiso 0.50 1 d PR P 4
H23C H 0.8896 0.4386 0.6201 0.213 Uiso 0.50 1 d PR P 4
O17 O 0.0494(7) 0.3347(6) 0.4560(6) 0.040(3) Uani 0.50 1 d P Q 1
H17B H 0.1361 0.3571 0.4658 0.060 Uiso 0.50 1 d PR Q 1
O24 O 0.1636(14) 0.3175(8) 0.4139(8) 0.089(5) Uani 0.50 1 d P R 2
H24A H 0.1482 0.3256 0.3643 0.134 Uiso 0.50 1 d PR R 2
H24C H 0.2500 0.3355 0.4324 0.134 Uiso 0.50 1 d PR R 2
O26 O 0.0126(15) 0.401(3) 0.4878(13) 0.31(2) Uani 0.50 1 d P S 3
H20D H 0.0087 0.3404 0.5116 0.376 Uiso 0.50 1 d PR S 3
H20B H 0.0946 0.4299 0.5028 0.470 Uiso 0.50 1 d PR S 3
O18 O 0.5158(14) 0.3299(8) 0.5399(7) 0.073(4) Uani 0.50 1 d P T 1
H18A H 0.5107 0.3968 0.5520 0.109 Uiso 0.50 1 d PR T 1
H18B H 0.5879 0.3008 0.5690 0.109 Uiso 0.50 1 d PR T 1
O25 O 0.4329(8) 0.3610(6) 0.5036(5) 0.025(2) Uani 0.50 1 d P U 2
H25D H 0.4164 0.2935 0.5088 0.030 Uiso 0.50 1 d PR U 2
H25A H 0.5161 0.3691 0.4915 0.038 Uiso 0.50 1 d PR U 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
O1 C6 1.276(6) . ?
O1 Er1 2.391(3) 2_656 ?
Er1 O12 2.313(4) . ?
Er1 O13 2.318(4) . ?
Er1 O9 2.346(3) 3_556 ?
Er1 O1 2.391(3) 2_646 ?
Er1 O10 2.415(3) . ?
Er1 O2 2.418(3) 2_646 ?
Er1 O5 2.422(4) . ?
Er1 O6 2.472(4) . ?
Er1 O9 2.476(3) . ?
Er1 C6 2.732(5) 2_646 ?
Er1 C14 2.787(5) . ?
Er1 C16 2.838(5) . ?
Cu1 O7 1.973(3) . ?
Cu1 N2 1.993(4) 2_646 ?
Cu1 O4 1.997(3) 2_746 ?
Cu1 N1 2.001(4) . ?
Cu1 O11 2.246(5) . ?
N1 C1 1.333(6) . ?
N1 C5 1.346(6) . ?
C1 C2 1.379(7) . ?
O2 C6 1.257(6) . ?
O2 Er1 2.418(3) 2_656 ?
C2 C3 1.396(7) . ?
C2 C6 1.503(7) . ?
N2 C8 1.339(6) . ?
N2 C12 1.350(6) . ?
N2 Cu1 1.993(4) 2_656 ?
O3 C7 1.240(6) . ?
C3 C4 1.378(7) . ?
C3 C7 1.516(7) . ?
O4 C7 1.279(6) . ?
O4 Cu1 1.997(3) 2_756 ?
C4 C5 1.383(7) . ?
O5 C14 1.269(6) . ?
C6 Er1 2.732(5) 2_656 ?
O6 C14 1.254(6) . ?
O7 C13 1.292(6) . ?
C8 C9 1.371(7) . ?
O8 C13 1.215(6) . ?
O9 C16 1.275(6) . ?
O9 Er1 2.346(3) 3_556 ?
C9 C10 1.388(7) . ?
C9 C14 1.512(7) . ?
O10 C16 1.265(6) . ?
C10 C11 1.386(7) . ?
C10 C13 1.518(6) . ?
C11 C12 1.379(7) . ?
C15 C16 1.496(7) . ?

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
C6 O1 Er1 91.1(3) . 2_656 ?
O12 Er1 O13 80.56(14) . . ?
O12 Er1 O9 84.98(13) . 3_556 ?
O13 Er1 O9 76.04(13) . 3_556 ?
O12 Er1 O1 75.52(13) . 2_646 ?
O13 Er1 O1 143.30(13) . 2_646 ?
O9 Er1 O1 74.52(12) 3_556 2_646 ?
O12 Er1 O10 147.94(13) . . ?
O13 Er1 O10 82.39(13) . . ?
O9 Er1 O10 116.79(11) 3_556 . ?
O1 Er1 O10 130.83(12) 2_646 . ?
O12 Er1 O2 128.13(13) . 2_646 ?
O13 Er1 O2 149.40(13) . 2_646 ?
O9 Er1 O2 94.29(12) 3_556 2_646 ?
O1 Er1 O2 54.77(11) 2_646 2_646 ?
O10 Er1 O2 76.22(12) . 2_646 ?
O12 Er1 O5 81.62(13) . . ?
O13 Er1 O5 124.81(13) . . ?
O9 Er1 O5 152.40(11) 3_556 . ?
O1 Er1 O5 78.81(12) 2_646 . ?
O10 Er1 O5 86.18(11) . . ?
O2 Er1 O5 75.66(12) 2_646 . ?
O12 Er1 O6 76.15(13) . . ?
O13 Er1 O6 71.31(13) . . ?
O9 Er1 O6 144.40(13) 3_556 . ?
O1 Er1 O6 127.34(12) 2_646 . ?
O10 Er1 O6 72.73(11) . . ?
O2 Er1 O6 121.13(12) 2_646 . ?
O5 Er1 O6 53.77(12) . . ?
O12 Er1 O9 146.72(13) . . ?
O13 Er1 O9 78.98(13) . . ?
O9 Er1 O9 64.76(13) 3_556 . ?
O1 Er1 O9 107.13(11) 2_646 . ?
O10 Er1 O9 52.99(11) . . ?
O2 Er1 O9 70.72(12) 2_646 . ?
O5 Er1 O9 131.66(12) . . ?
O6 Er1 O9 120.68(11) . . ?
O12 Er1 C6 103.12(14) . 2_646 ?
O13 Er1 C6 155.78(14) . 2_646 ?
O9 Er1 C6 80.41(14) 3_556 2_646 ?
O1 Er1 C6 27.83(13) 2_646 2_646 ?
O10 Er1 C6 103.56(14) . 2_646 ?
O2 Er1 C6 27.40(13) 2_646 2_646 ?
O5 Er1 C6 79.30(13) . 2_646 ?
O6 Er1 C6 132.92(13) . 2_646 ?
O9 Er1 C6 85.96(13) . 2_646 ?
O12 Er1 C14 78.54(14) . . ?
O13 Er1 C14 98.00(15) . . ?
O9 Er1 C14 163.24(13) 3_556 . ?
O1 Er1 C14 103.95(14) 2_646 . ?
O10 Er1 C14 77.20(13) . . ?
O2 Er1 C14 98.28(14) 2_646 . ?
O5 Er1 C14 27.07(13) . . ?
O6 Er1 C14 26.74(14) . . ?
O9 Er1 C14 130.15(12) . . ?
C6 Er1 C14 106.21(15) 2_646 . ?
O12 Er1 C16 160.28(15) . . ?
O13 Er1 C16 79.73(15) . . ?
O9 Er1 C16 90.98(14) 3_556 . ?
O1 Er1 C16 121.95(13) 2_646 . ?
O10 Er1 C16 26.32(13) . . ?
O2 Er1 C16 71.36(13) 2_646 . ?
O5 Er1 C16 109.30(14) . . ?
O6 Er1 C16 96.74(13) . . ?
O9 Er1 C16 26.67(13) . . ?
C6 Er1 C16 95.19(15) 2_646 . ?
C14 Er1 C16 103.50(14) . . ?
O7 Cu1 N2 91.47(15) . 2_646 ?
O7 Cu1 O4 172.57(15) . 2_746 ?
N2 Cu1 O4 88.86(15) 2_646 2_746 ?
O7 Cu1 N1 88.80(15) . . ?
N2 Cu1 N1 177.05(18) 2_646 . ?
O4 Cu1 N1 90.50(15) 2_746 . ?
O7 Cu1 O11 91.15(17) . . ?
N2 Cu1 O11 92.33(17) 2_646 . ?
O4 Cu1 O11 96.25(17) 2_746 . ?
N1 Cu1 O11 90.61(17) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Cu1 116.4(3) . . ?
C5 N1 Cu1 125.4(3) . . ?
N1 C1 C2 123.5(5) . . ?
C6 O2 Er1 90.3(3) . 2_656 ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C6 117.8(4) . . ?
C3 C2 C6 123.5(4) . . ?
C8 N2 C12 117.6(4) . . ?
C8 N2 Cu1 119.4(3) . 2_656 ?
C12 N2 Cu1 122.0(3) . 2_656 ?
C4 C3 C2 117.6(4) . . ?
C4 C3 C7 118.5(4) . . ?
C2 C3 C7 123.7(4) . . ?
C7 O4 Cu1 115.3(3) . 2_756 ?
C3 C4 C5 120.5(5) . . ?
C14 O5 Er1 92.7(3) . . ?
N1 C5 C4 121.5(5) . . ?
O2 C6 O1 121.7(4) . . ?
O2 C6 C2 120.2(4) . . ?
O1 C6 C2 118.0(4) . . ?
O2 C6 Er1 62.3(3) . 2_656 ?
O1 C6 Er1 61.1(3) . 2_656 ?
C2 C6 Er1 166.2(4) . 2_656 ?
C14 O6 Er1 90.8(3) . . ?
O3 C7 O4 125.0(5) . . ?
O3 C7 C3 118.9(5) . . ?
O4 C7 C3 115.9(4) . . ?
C13 O7 Cu1 115.5(3) . . ?
N2 C8 C9 123.6(5) . . ?
C16 O9 Er1 150.0(3) . 3_556 ?
C16 O9 Er1 92.7(3) . . ?
Er1 O9 Er1 115.24(13) 3_556 . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 C14 117.1(4) . . ?
C10 C9 C14 124.0(4) . . ?
C16 O10 Er1 95.9(3) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C13 120.5(4) . . ?
C9 C10 C13 121.1(4) . . ?
C12 C11 C10 119.6(4) . . ?
N2 C12 C11 122.1(5) . . ?
O8 C13 O7 126.6(5) . . ?
O8 C13 C10 119.1(5) . . ?
O7 C13 C10 114.2(4) . . ?
O6 C14 O5 122.6(5) . . ?
O6 C14 C9 119.1(5) . . ?
O5 C14 C9 118.2(5) . . ?
O6 C14 Er1 62.5(3) . . ?
O5 C14 Er1 60.3(3) . . ?
C9 C14 Er1 172.2(3) . . ?
O10 C16 O9 118.5(4) . . ?
O10 C16 C15 121.3(5) . . ?
O9 C16 C15 120.2(5) . . ?
O10 C16 Er1 57.8(2) . . ?
O9 C16 Er1 60.6(3) . . ?
C15 C16 Er1 178.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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-Eu
_database_code_depnum_ccdc_archive 'CCDC 1029464'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 Cu3 Eu2 N6 O40'
_chemical_formula_weight         1773.42

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.945(3)
_cell_length_b                   30.633(6)
_cell_length_c                   20.585(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                90.00
_cell_volume                     8690(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    20546
_cell_measurement_theta_min      1.6203
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3508
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            59176
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15079
_reflns_number_gt                12439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
The highly disordered solvent molecules could not be satisfactorily modeled. 
The contribution of the electron density by the remaining water molecule 
was removed by the SQUEEZE routine in PLATON.
Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.000      1311       509 ' '
   2  0.500  0.500  0.500      1311       509 ' '
   3  0.000  0.500  0.000       294       124 ' '
   4  0.500  1.000  0.500       294       124 ' '
Details about restraints were list as follows: 
ISOR 0.005 O37 > O40
ISOR 0.001 C22 C17 C19  O17 C1 C27 C41 C9 C18
dfix 1.45 0.01 h37a h37b h39a h39b h40a h40b
dfix 1.45 0.01 h30a h30b h32a h32b h33a h33b h34a h34b h35a h35b
dfix 1.45 0.01 h25a h25b h26a h26b h27a h27b h28a h28b h29a h29b h31a h31b
dfix 0.85 0.01 o39 h39a o39 h39b o40 h40a o40 h40b o37 h37a o37 h37b
dfix 0.85 0.01 o35 h35a o35 h35b o31 h31a o31 h31b
dfix 0.85 0.01 o32 h32a o32 h32b o33 h33a o33 h33b o34 h34a o34 h34b
dfix 0.85 0.01 o28 h28a o28 h28b o29 h29a o29 h29b o30 h30a o30 h30b
dfix 0.85 0.01 o25 h25a o25 h25b o26 h26a o26 h26b o27 h27a o27 h27b
dfix 2.80 0.01 EU1 h26a EU1 H28A EU2 H35B
delu 0.02 Eu1 o26
;

_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)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15079
_refine_ls_number_parameters     895
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.128
_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 0.476100(11) 0.051250(5) 0.125140(8) 0.01386(4) Uani 1 1 d DU . .
Eu2 Eu 0.961060(11) 0.190230(6) 0.605080(9) 0.01654(4) Uani 1 1 d D . .
Cu1 Cu 1.00815(3) 0.022150(12) 0.28061(2) 0.01452(9) Uani 1 1 d . . .
Cu2 Cu 0.52689(3) 0.184600(11) 0.38903(2) 0.01146(9) Uani 1 1 d . . .
Cu3 Cu 0.99572(2) 0.342560(11) 0.25863(2) 0.01165(9) Uani 1 1 d . . .
O1 O 0.90071(17) -0.02806(7) 0.37388(12) 0.0245(6) Uani 1 1 d . . .
O2 O 0.91865(14) -0.02833(6) 0.26806(11) 0.0166(6) Uani 1 1 d . . .
O3 O 0.96175(15) -0.12011(7) 0.34556(11) 0.0173(6) Uani 1 1 d . . .
O4 O 0.87651(15) -0.18091(6) 0.33262(11) 0.0143(5) Uani 1 1 d . . .
O5 O 0.56805(15) 0.05088(6) 0.24089(11) 0.0158(5) Uani 1 1 d . . .
O6 O 0.64185(16) 0.07952(8) 0.16359(12) 0.0232(6) Uani 1 1 d . . .
O7 O 0.59964(16) 0.14607(7) 0.28410(12) 0.0212(6) Uani 1 1 d . . .
O8 O 0.62456(15) 0.13610(6) 0.39274(11) 0.0153(5) Uani 1 1 d . . .
O9 O 0.21370(17) 0.15328(9) 0.51476(13) 0.0353(7) Uani 1 1 d . . .
O10 O 0.09711(16) 0.14359(8) 0.42877(12) 0.0293(7) Uani 1 1 d . . .
O11 O 0.10157(15) 0.07107(7) 0.29958(12) 0.0181(6) Uani 1 1 d . . .
O12 O 0.13196(18) 0.04548(8) 0.40188(13) 0.0342(7) Uani 1 1 d . . .
O13 O 0.91595(15) 0.29697(7) 0.29326(12) 0.0169(6) Uani 1 1 d . A .
O14 O 0.88860(17) 0.33748(7) 0.37902(12) 0.0261(6) Uani 1 1 d . A .
O15 O 0.96890(15) 0.25030(8) 0.43953(11) 0.0228(6) Uani 1 1 d . . .
O16 O 0.87956(16) 0.23061(7) 0.51549(11) 0.0218(6) Uani 1 1 d . . .
O17 O 1.08352(15) 0.39204(7) 0.24604(11) 0.0176(5) Uani 1 1 d U A .
O18 O 1.16142(16) 0.39093(7) 0.34920(12) 0.0219(6) Uani 1 1 d . A .
O19 O 1.08069(15) 0.48304(7) 0.32164(12) 0.0201(6) Uani 1 1 d . . .
O20 O 1.17151(16) 0.54210(7) 0.32649(14) 0.0279(7) Uani 1 1 d . . .
O21 O 0.80764(16) 0.21834(8) 0.64039(12) 0.0262(6) Uani 1 1 d . . .
O22 O 0.91684(15) 0.19140(7) 0.71897(12) 0.0174(6) Uani 1 1 d . . .
O23 O 0.90866(15) 0.28405(7) 0.77031(12) 0.0209(6) Uani 1 1 d . . .
O24 O 0.92754(15) 0.26665(6) 0.87697(12) 0.0179(6) Uani 1 1 d . . .
O25 O 0.54670(18) 0.18632(7) 0.49891(12) 0.0259(6) Uani 1 1 d D . .
H25A H 0.5047 0.2089 0.5131 0.039 Uiso 1 1 d RD . .
H25B H 0.6146 0.1930 0.5160 0.039 Uiso 1 1 d RD . .
O26 O 0.55908(17) 0.07230(8) 0.03435(13) 0.0338(6) Uani 1 1 d DU . .
H26A H 0.5245(6) 0.0916(3) 0.0124(5) 0.041 Uiso 1 1 d D . .
H26B H 0.6192(5) 0.0778(7) 0.0450(13) 0.041 Uiso 1 1 d D . .
O27 O 0.46027(17) 0.12271(7) 0.17480(12) 0.0249(6) Uani 1 1 d D . .
H27A H 0.4025 0.1240 0.1948 0.030 Uiso 1 1 d RD . .
H27B H 0.5073(5) 0.1277(9) 0.2051(7) 0.030 Uiso 1 1 d D . .
O28 O 0.3627(2) 0.09762(10) 0.05627(15) 0.0584(10) Uani 1 1 d D . .
H28A H 0.3161 0.0797 0.0292 0.088 Uiso 1 1 d RD . .
H28C H 0.3976 0.1150 0.0289 0.088 Uiso 1 1 d R . .
O29 O 0.39101(18) 0.00859(8) 0.03579(12) 0.0293(7) Uani 1 1 d D . .
H29C H 0.3828 -0.0207 0.0508 0.044 Uiso 1 1 d R . .
H29B H 0.382(3) -0.0041(6) -0.0009(6) 0.044 Uiso 1 1 d D . .
O30 O 0.58642(17) -0.00845(7) 0.11481(12) 0.0253(6) Uani 1 1 d D . .
H30B H 0.6384 -0.0073 0.1512 0.030 Uiso 1 1 d RD . .
H30A H 0.5687(10) -0.0346(3) 0.1106(9) 0.030 Uiso 1 1 d D . .
O31 O 0.97674(19) 0.04379(9) 0.17279(13) 0.0384(8) Uani 1 1 d D . .
H31A H 1.0225 0.0301 0.1489 0.058 Uiso 1 1 d RD . .
H31B H 0.9122 0.0350 0.1545 0.058 Uiso 1 1 d RD . .
O32 O 0.97270(17) 0.14316(8) 0.51305(12) 0.0307(7) Uani 1 1 d D . .
H32A H 1.0159(7) 0.1446(5) 0.4881(6) 0.037 Uiso 1 1 d D . .
O33 O 0.83872(16) 0.13196(8) 0.59976(12) 0.0280(7) Uani 1 1 d D . .
H33B H 0.7897 0.1369 0.5624 0.034 Uiso 1 1 d RD . .
H33A H 0.8570(10) 0.1055(3) 0.5961(9) 0.034 Uiso 1 1 d D . .
O34 O 0.99523(17) 0.26347(7) 0.65091(12) 0.0287(7) Uani 1 1 d D . .
H34A H 0.9598 0.2845 0.6220 0.034 Uiso 1 1 d RD . .
H34B H 0.9862(16) 0.2696(6) 0.6893(3) 0.034 Uiso 1 1 d D . .
O35 O 1.08586(17) 0.22078(9) 0.54738(13) 0.0394(8) Uani 1 1 d D . .
H35A H 1.1284(8) 0.2109(4) 0.5257(8) 0.047 Uiso 1 1 d D . .
H35B H 1.0826(8) 0.2481(2) 0.5515(8) 0.047 Uiso 1 1 d D . .
O36 O 0.9791(3) 0.32876(11) 0.15027(19) 0.0154(9) Uani 0.60 1 d P A 1
O36A O 0.9615(5) 0.3042(2) 0.1648(3) 0.0280(17) Uani 0.40 1 d P A 2
N1 N 0.62053(17) -0.11850(8) 0.26359(13) 0.0126(6) Uani 1 1 d . . .
N2 N 0.89757(18) 0.05854(8) 0.30309(14) 0.0145(6) Uani 1 1 d . . .
N3 N 0.41416(18) 0.14372(8) 0.38343(13) 0.0141(6) Uani 1 1 d . . .
N4 N 0.63337(18) 0.22567(8) 0.37777(13) 0.0131(6) Uani 1 1 d . . .
N5 N 0.61282(18) 0.19510(8) 0.77895(14) 0.0154(7) Uani 1 1 d . . .
N6 N 1.38281(19) 0.48325(8) 0.23945(15) 0.0205(7) Uani 1 1 d . . .
C1 C 0.8777(2) -0.04039(9) 0.31692(16) 0.0138(5) Uani 1 1 d U . .
C2 C 0.7892(2) -0.06902(10) 0.29886(16) 0.0152(8) Uani 1 1 d . . .
C3 C 0.7005(2) -0.04969(10) 0.27499(18) 0.0209(9) Uani 1 1 d . . .
H3 H 0.6963 -0.0189 0.2705 0.025 Uiso 1 1 calc R . .
C4 C 0.6186(2) -0.07487(9) 0.25775(16) 0.0149(8) Uani 1 1 d . . .
H4 H 0.5590 -0.0609 0.2412 0.018 Uiso 1 1 calc R . .
C5 C 0.7052(2) -0.13701(10) 0.28820(15) 0.0124(7) Uani 1 1 d . . .
H5 H 0.7060 -0.1677 0.2945 0.015 Uiso 1 1 calc R . .
C6 C 0.7921(2) -0.11463(10) 0.30520(16) 0.0126(7) Uani 1 1 d . . .
C7 C 0.8824(2) -0.13966(10) 0.32945(15) 0.0136(7) Uani 1 1 d . . .
C8 C 0.6403(2) 0.06904(9) 0.22290(16) 0.0135(8) Uani 1 1 d . . .
C9 C 0.7300(2) 0.07657(10) 0.27174(16) 0.0144(5) Uani 1 1 d U . .
C10 C 0.8144(2) 0.05620(10) 0.26073(16) 0.0140(8) Uani 1 1 d . . .
H10 H 0.8135 0.0398 0.2215 0.017 Uiso 1 1 calc R . .
C11 C 0.8993(2) 0.08198(9) 0.35828(16) 0.0152(8) Uani 1 1 d . . .
H11 H 0.9577 0.0838 0.3887 0.018 Uiso 1 1 calc R . .
C12 C 0.8173(2) 0.10367(9) 0.37180(17) 0.0147(8) Uani 1 1 d . . .
H12 H 0.8201 0.1200 0.4113 0.018 Uiso 1 1 calc R . .
C13 C 0.7316(2) 0.10163(9) 0.32813(16) 0.0132(7) Uani 1 1 d . . .
C14 C 0.6436(2) 0.12957(9) 0.33534(17) 0.0145(8) Uani 1 1 d . . .
C15 C 0.1834(2) 0.14278(11) 0.45615(17) 0.0181(8) Uani 1 1 d . . .
C16 C 0.2580(2) 0.12908(10) 0.41416(16) 0.0147(8) Uani 1 1 d . . .
C17 C 0.3457(2) 0.15142(10) 0.42091(16) 0.0149(5) Uani 1 1 d U . .
H17 H 0.3576 0.1733 0.4539 0.018 Uiso 1 1 calc R . .
C18 C 0.3984(2) 0.11247(10) 0.33823(18) 0.0200(6) Uani 1 1 d U . .
H18 H 0.4470 0.1066 0.3117 0.024 Uiso 1 1 calc R . .
C19 C 0.3147(2) 0.08851(11) 0.32852(19) 0.0244(6) Uani 1 1 d U . .
H19 H 0.3060 0.0664 0.2958 0.029 Uiso 1 1 calc R . .
C20 C 0.2414(2) 0.09667(11) 0.36702(17) 0.0199(8) Uani 1 1 d . . .
C21 C 0.1508(2) 0.06923(10) 0.35699(18) 0.0203(8) Uani 1 1 d . . .
C22 C 0.8735(2) 0.30512(10) 0.34222(17) 0.0157(6) Uani 1 1 d U . .
C23 C 0.7933(2) 0.27460(10) 0.35451(16) 0.0151(8) Uani 1 1 d . A .
C24 C 0.7071(2) 0.27595(10) 0.31157(17) 0.0211(8) Uani 1 1 d . . .
H24 H 0.7018 0.2936 0.2732 0.025 Uiso 1 1 calc R A .
C25 C 0.6285(2) 0.25160(10) 0.32428(16) 0.0178(8) Uani 1 1 d . A .
H25 H 0.5693 0.2532 0.2945 0.021 Uiso 1 1 calc R . .
C26 C 0.7176(2) 0.22452(9) 0.41963(16) 0.0136(7) Uani 1 1 d . A .
H26 H 0.7215 0.2065 0.4575 0.016 Uiso 1 1 calc R . .
C27 C 0.7983(2) 0.24813(9) 0.41012(16) 0.0135(5) Uani 1 1 d U . .
C28 C 0.8901(2) 0.24298(10) 0.45895(16) 0.0151(8) Uani 1 1 d . A .
C29 C 1.1510(2) 0.40393(10) 0.29126(18) 0.0180(8) Uani 1 1 d . . .
C30 C 1.2285(2) 0.43355(10) 0.27047(19) 0.0203(9) Uani 1 1 d . A .
C31 C 1.3016(2) 0.41489(10) 0.24069(19) 0.0222(9) Uani 1 1 d . . .
H31 H 1.2997 0.3846 0.2307 0.027 Uiso 1 1 calc R A .
C32 C 1.3764(2) 0.44024(10) 0.22573(18) 0.0196(8) Uani 1 1 d . A .
H32 H 1.4254 0.4270 0.2050 0.024 Uiso 1 1 calc R . .
C33 C 1.3126(2) 0.50109(10) 0.26906(17) 0.0194(8) Uani 1 1 d . A .
H33 H 1.3174 0.5312 0.2804 0.023 Uiso 1 1 calc R . .
C34 C 1.2336(2) 0.47763(10) 0.28388(18) 0.0205(8) Uani 1 1 d . . .
C35 C 1.1566(2) 0.50190(11) 0.31273(18) 0.0210(8) Uani 1 1 d . . .
C36 C 0.8349(2) 0.20854(10) 0.69951(18) 0.0189(8) Uani 1 1 d . . .
C37 C 0.7667(2) 0.21479(9) 0.74827(17) 0.0149(8) Uani 1 1 d . . .
C38 C 0.6761(2) 0.19465(10) 0.73578(18) 0.0168(8) Uani 1 1 d . . .
H38 H 0.6584 0.1800 0.6951 0.020 Uiso 1 1 calc R . .
C39 C 0.6375(2) 0.21759(10) 0.83544(18) 0.0196(8) Uani 1 1 d . . .
H39 H 0.5931 0.2182 0.8661 0.024 Uiso 1 1 calc R . .
C40 C 0.7244(2) 0.23978(10) 0.85073(17) 0.0189(8) Uani 1 1 d . . .
H40 H 0.7386 0.2558 0.8906 0.023 Uiso 1 1 calc R . .
C41 C 0.7906(2) 0.23826(10) 0.80672(16) 0.0151(5) Uani 1 1 d U . .
C42 C 0.8833(2) 0.26495(9) 0.81803(17) 0.0162(8) Uani 1 1 d . . .
O37 O 0.99675(16) 0.41063(7) 0.40566(12) 0.0214(6) Uani 1 1 d DU . .
O38 O 0.92686(18) 0.06114(8) 0.54978(13) 0.0329(7) Uani 1 1 d U . .
H38D H 0.8868 0.0356 0.5436 0.049 Uiso 1 1 d R . .
H38C H 0.9792 0.0563 0.5851 0.039 Uiso 1 1 d R . .
O39 O 0.8195(2) 0.99553(10) 0.48260(15) 0.0564(9) Uani 1 1 d DU . .
H39C H 0.7570 0.9872 0.4925 0.085 Uiso 1 1 d R . .
O40 O 0.5171(2) 0.01988(11) 0.36159(15) 0.0578(9) Uani 1 1 d DU . .
H40B H 0.4968(13) -0.0064(3) 0.3625(9) 0.087 Uiso 1 1 d D . .
H39B H 0.829(2) 0.9838(8) 0.4469(7) 0.087 Uiso 1 1 d D . .
H40A H 0.5287(16) 0.0286(6) 0.3243(6) 0.087 Uiso 1 1 d D . .
H37A H 0.9463(5) 0.3944(5) 0.3994(16) 0.087 Uiso 1 1 d D . .
H37B H 1.0473(6) 0.4001(7) 0.3925(11) 0.087 Uiso 1 1 d D . .
H32B H 0.9609(14) 0.1179(3) 0.5273(11) 0.087 Uiso 1 1 d 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 O29 2.415(2) . ?
Eu1 O28 2.417(3) . ?
Eu1 O30 2.420(2) . ?
Eu1 O26 2.431(3) . ?
Eu1 O20 2.436(2) 2_645 ?
Eu1 O27 2.440(2) . ?
Eu1 O6 2.482(2) . ?
Eu1 O5 2.528(2) . ?
Eu1 O19 2.541(2) 2_645 ?
Eu1 C35 2.840(3) 2_645 ?
Eu1 C8 2.861(3) . ?
Eu1 H26A 2.802(8) . ?
Eu2 O16 2.363(2) . ?
Eu2 O32 2.406(2) . ?
Eu2 O35 2.439(3) . ?
Eu2 O4 2.443(2) 3_756 ?
Eu2 O34 2.452(2) . ?
Eu2 O33 2.460(2) . ?
Eu2 O22 2.514(2) . ?
Eu2 O21 2.514(2) . ?
Eu2 O3 2.544(2) 3_756 ?
Eu2 C7 2.843(3) 3_756 ?
Eu2 C36 2.869(4) . ?
Eu2 H35B 2.794(9) . ?
Eu2 H32B 2.734(18) . ?
Cu1 O2 1.979(2) . ?
Cu1 O11 1.985(2) 1_655 ?
Cu1 N2 2.013(3) . ?
Cu1 N6 2.023(3) 2_745 ?
Cu1 O31 2.294(3) . ?
Cu2 N4 1.987(2) . ?
Cu2 N3 1.999(3) . ?
Cu2 O8 2.009(2) . ?
Cu2 O24 2.026(2) 4_565 ?
Cu2 O25 2.237(3) . ?
Cu3 O13 1.985(2) . ?
Cu3 O17 1.990(2) . ?
Cu3 N5 1.991(3) 4_665 ?
Cu3 N1 2.008(2) 2_655 ?
Cu3 O36 2.247(4) . ?
Cu3 O36A 2.249(6) . ?
O1 C1 1.227(4) . ?
O2 C1 1.285(4) . ?
O3 C7 1.257(4) . ?
O3 Eu2 2.544(2) 3_756 ?
O4 C7 1.269(4) . ?
O4 Eu2 2.443(2) 3_756 ?
O5 C8 1.256(4) . ?
O6 C8 1.266(4) . ?
O7 C14 1.244(4) . ?
O8 C14 1.266(4) . ?
O9 C15 1.258(4) . ?
O10 C15 1.249(4) . ?
O11 C21 1.274(4) . ?
O11 Cu1 1.985(2) 1_455 ?
O12 C21 1.236(4) . ?
O13 C22 1.269(4) . ?
O14 C22 1.246(4) . ?
O15 C28 1.245(4) . ?
O16 C28 1.254(4) . ?
O17 C29 1.271(4) . ?
O18 C29 1.245(4) . ?
O19 C35 1.244(4) . ?
O19 Eu1 2.541(2) 2_655 ?
O20 C35 1.274(4) . ?
O20 Eu1 2.436(2) 2_655 ?
O21 C36 1.255(4) . ?
O22 C36 1.265(4) . ?
O23 C42 1.240(4) . ?
O24 C42 1.275(4) . ?
O24 Cu2 2.026(2) 4_666 ?
O25 H25A 0.9798 . ?
O25 H25B 0.9799 . ?
O26 H26A 0.849(7) . ?
O26 H26B 0.851(8) . ?
O27 H27A 0.9600 . ?
O27 H27B 0.846(8) . ?
O28 H28A 0.9603 . ?
O28 H28C 0.9599 . ?
O29 H29C 0.9600 . ?
O29 H29B 0.842(9) . ?
O30 H30B 0.9600 . ?
O30 H30A 0.840(7) . ?
O31 H31A 0.9597 . ?
O31 H31B 0.9598 . ?
O32 H32A 0.850(8) . ?
O32 H32B 0.852(8) . ?
O33 H33B 0.9600 . ?
O33 H33A 0.857(8) . ?
O34 H34A 0.9604 . ?
O34 H34B 0.841(8) . ?
O35 H35A 0.851(8) . ?
O35 H35B 0.844(6) . ?
N1 C5 1.338(4) . ?
N1 C4 1.342(4) . ?
N1 Cu3 2.008(2) 2_645 ?
N2 C11 1.341(4) . ?
N2 C10 1.343(4) . ?
N3 C18 1.330(4) . ?
N3 C17 1.337(4) . ?
N4 C26 1.347(4) . ?
N4 C25 1.351(4) . ?
N5 C38 1.345(4) . ?
N5 C39 1.350(4) . ?
N5 Cu3 1.991(3) 4_566 ?
N6 C33 1.346(4) . ?
N6 C32 1.348(4) . ?
N6 Cu1 2.023(3) 2_755 ?
C1 C2 1.514(4) . ?
C2 C3 1.391(4) . ?
C2 C6 1.403(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(4) . ?
C7 Eu2 2.843(3) 3_756 ?
C8 C9 1.498(4) . ?
C9 C10 1.381(4) . ?
C9 C13 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.522(4) . ?
C15 C16 1.510(5) . ?
C16 C20 1.383(5) . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.505(4) . ?
C22 C23 1.508(4) . ?
C23 C24 1.380(5) . ?
C23 C27 1.396(4) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.511(4) . ?
C29 C30 1.522(4) . ?
C30 C34 1.378(4) . ?
C30 C31 1.390(5) . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.502(5) . ?
C35 Eu1 2.840(3) 2_655 ?
C36 C37 1.497(5) . ?
C37 C38 1.393(4) . ?
C37 C41 1.398(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.517(4) . ?
O37 H37A 0.854(8) . ?
O37 H37B 0.856(9) . ?
O38 H38D 0.9600 . ?
O38 H38C 0.9599 . ?
O39 H39C 0.9600 . ?
O39 H39B 0.848(10) . ?
O40 H40B 0.856(8) . ?
O40 H40A 0.851(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Eu1 O28 70.73(9) . . ?
O29 Eu1 O30 76.65(8) . . ?
O28 Eu1 O30 139.49(9) . . ?
O29 Eu1 O26 78.12(9) . . ?
O28 Eu1 O26 74.86(10) . . ?
O30 Eu1 O26 75.48(8) . . ?
O29 Eu1 O20 84.34(9) . 2_645 ?
O28 Eu1 O20 77.84(10) . 2_645 ?
O30 Eu1 O20 122.49(7) . 2_645 ?
O26 Eu1 O20 151.17(9) . 2_645 ?
O29 Eu1 O27 137.66(8) . . ?
O28 Eu1 O27 68.01(9) . . ?
O30 Eu1 O27 144.50(8) . . ?
O26 Eu1 O27 99.69(9) . . ?
O20 Eu1 O27 78.22(8) 2_645 . ?
O29 Eu1 O6 139.20(8) . . ?
O28 Eu1 O6 118.42(10) . . ?
O30 Eu1 O6 73.63(8) . . ?
O26 Eu1 O6 67.86(8) . . ?
O20 Eu1 O6 135.54(8) 2_645 . ?
O27 Eu1 O6 72.11(8) . . ?
O29 Eu1 O5 146.62(7) . . ?
O28 Eu1 O5 138.40(9) . . ?
O30 Eu1 O5 80.89(8) . . ?
O26 Eu1 O5 119.57(8) . . ?
O20 Eu1 O5 87.30(8) 2_645 . ?
O27 Eu1 O5 71.00(7) . . ?
O6 Eu1 O5 52.21(8) . . ?
O29 Eu1 O19 74.58(8) . 2_645 ?
O28 Eu1 O19 121.13(9) . 2_645 ?
O30 Eu1 O19 70.17(7) . 2_645 ?
O26 Eu1 O19 139.98(8) . 2_645 ?
O20 Eu1 O19 52.46(7) 2_645 2_645 ?
O27 Eu1 O19 120.19(8) . 2_645 ?
O6 Eu1 O19 119.06(7) . 2_645 ?
O5 Eu1 O19 74.73(7) . 2_645 ?
O29 Eu1 C35 77.10(9) . 2_645 ?
O28 Eu1 C35 99.44(11) . 2_645 ?
O30 Eu1 C35 95.96(9) . 2_645 ?
O26 Eu1 C35 155.06(9) . 2_645 ?
O20 Eu1 C35 26.54(8) 2_645 2_645 ?
O27 Eu1 C35 100.49(9) . 2_645 ?
O6 Eu1 C35 132.93(9) . 2_645 ?
O5 Eu1 C35 81.07(9) . 2_645 ?
O19 Eu1 C35 25.96(8) 2_645 2_645 ?
O29 Eu1 C8 152.41(8) . . ?
O28 Eu1 C8 133.03(9) . . ?
O30 Eu1 C8 75.78(8) . . ?
O26 Eu1 C8 93.80(9) . . ?
O20 Eu1 C8 111.72(9) 2_645 . ?
O27 Eu1 C8 69.41(8) . . ?
O6 Eu1 C8 26.19(8) . . ?
O5 Eu1 C8 26.02(8) . . ?
O19 Eu1 C8 97.01(8) 2_645 . ?
C35 Eu1 C8 106.93(10) 2_645 . ?
O29 Eu1 H26A 76.2(2) . . ?
O28 Eu1 H26A 58.24(18) . . ?
O30 Eu1 H26A 91.4(2) . . ?
O26 Eu1 H26A 16.82(17) . . ?
O20 Eu1 H26A 135.64(17) 2_645 . ?
O27 Eu1 H26A 90.0(2) . . ?
O6 Eu1 H26A 77.3(2) . . ?
O5 Eu1 H26A 129.1(2) . . ?
O19 Eu1 H26A 148.3(3) 2_645 . ?
C35 Eu1 H26A 149.8(2) 2_645 . ?
C8 Eu1 H26A 103.3(2) . . ?
O16 Eu2 O32 77.37(8) . . ?
O16 Eu2 O35 73.32(8) . . ?
O32 Eu2 O35 72.99(9) . . ?
O16 Eu2 O4 140.15(7) . 3_756 ?
O32 Eu2 O4 100.06(8) . 3_756 ?
O35 Eu2 O4 68.11(8) . 3_756 ?
O16 Eu2 O34 82.15(8) . . ?
O32 Eu2 O34 144.96(8) . . ?
O35 Eu2 O34 74.04(9) . . ?
O4 Eu2 O34 78.16(7) 3_756 . ?
O16 Eu2 O33 95.59(8) . . ?
O32 Eu2 O33 70.11(8) . . ?
O35 Eu2 O33 142.98(9) . . ?
O4 Eu2 O33 121.31(7) 3_756 . ?
O34 Eu2 O33 140.69(8) . . ?
O16 Eu2 O22 124.28(7) . . ?
O32 Eu2 O22 142.99(8) . . ?
O35 Eu2 O22 138.05(8) . . ?
O4 Eu2 O22 81.49(8) 3_756 . ?
O34 Eu2 O22 71.89(7) . . ?
O33 Eu2 O22 77.56(8) . . ?
O16 Eu2 O21 73.57(8) . . ?
O32 Eu2 O21 126.55(8) . . ?
O35 Eu2 O21 135.35(9) . . ?
O4 Eu2 O21 130.53(8) 3_756 . ?
O34 Eu2 O21 72.51(8) . . ?
O33 Eu2 O21 69.29(8) . . ?
O22 Eu2 O21 52.03(8) . . ?
O16 Eu2 O3 151.35(8) . 3_756 ?
O32 Eu2 O3 74.52(8) . 3_756 ?
O35 Eu2 O3 103.22(8) . 3_756 ?
O4 Eu2 O3 52.40(6) 3_756 3_756 ?
O34 Eu2 O3 124.99(8) . 3_756 ?
O33 Eu2 O3 69.72(7) . 3_756 ?
O22 Eu2 O3 77.80(7) . 3_756 ?
O21 Eu2 O3 120.04(7) . 3_756 ?
O16 Eu2 C7 153.93(8) . 3_756 ?
O32 Eu2 C7 84.69(9) . 3_756 ?
O35 Eu2 C7 83.49(9) . 3_756 ?
O4 Eu2 C7 26.41(8) 3_756 3_756 ?
O34 Eu2 C7 103.07(8) . 3_756 ?
O33 Eu2 C7 95.90(8) . 3_756 ?
O22 Eu2 C7 81.12(8) . 3_756 ?
O21 Eu2 C7 132.47(8) . 3_756 ?
O3 Eu2 C7 26.25(8) 3_756 3_756 ?
O16 Eu2 C36 98.91(9) . . ?
O32 Eu2 C36 140.60(9) . . ?
O35 Eu2 C36 144.29(9) . . ?
O4 Eu2 C36 106.40(9) 3_756 . ?
O34 Eu2 C36 70.35(8) . . ?
O33 Eu2 C36 71.29(8) . . ?
O22 Eu2 C36 26.14(8) . . ?
O21 Eu2 C36 25.89(9) . . ?
O3 Eu2 C36 99.22(8) 3_756 . ?
C7 Eu2 C36 106.93(9) 3_756 . ?
O16 Eu2 H35B 66.9(3) . . ?
O32 Eu2 H35B 87.2(3) . . ?
O35 Eu2 H35B 16.87(17) . . ?
O4 Eu2 H35B 73.3(3) 3_756 . ?
O34 Eu2 H35B 58.5(2) . . ?
O33 Eu2 H35B 154.3(3) . . ?
O22 Eu2 H35B 127.5(3) . . ?
O21 Eu2 H35B 119.40(18) . . ?
O3 Eu2 H35B 116.7(2) 3_756 . ?
C7 Eu2 H35B 93.7(3) 3_756 . ?
C36 Eu2 H35B 128.0(2) . . ?
O16 Eu2 H32B 90.6(4) . . ?
O32 Eu2 H32B 17.6(3) . . ?
O35 Eu2 H32B 87.8(3) . . ?
O4 Eu2 H32B 97.5(4) 3_756 . ?
O34 Eu2 H32B 161.7(3) . . ?
O33 Eu2 H32B 56.5(3) . . ?
O22 Eu2 H32B 125.4(3) . . ?
O21 Eu2 H32B 121.5(4) . . ?
O3 Eu2 H32B 60.8(4) 3_756 . ?
C7 Eu2 H32B 76.6(4) 3_756 . ?
C36 Eu2 H32B 127.6(3) . . ?
H35B Eu2 H32B 103.3(4) . . ?
O2 Cu1 O11 175.86(10) . 1_655 ?
O2 Cu1 N2 88.44(9) . . ?
O11 Cu1 N2 92.26(9) 1_655 . ?
O2 Cu1 N6 89.53(9) . 2_745 ?
O11 Cu1 N6 89.64(9) 1_655 2_745 ?
N2 Cu1 N6 177.30(11) . 2_745 ?
O2 Cu1 O31 94.36(10) . . ?
O11 Cu1 O31 89.70(10) 1_655 . ?
N2 Cu1 O31 91.30(11) . . ?
N6 Cu1 O31 90.64(11) 2_745 . ?
N4 Cu2 N3 170.08(11) . . ?
N4 Cu2 O8 87.61(9) . . ?
N3 Cu2 O8 93.53(9) . . ?
N4 Cu2 O24 91.62(9) . 4_565 ?
N3 Cu2 O24 86.43(9) . 4_565 ?
O8 Cu2 O24 175.19(10) . 4_565 ?
N4 Cu2 O25 97.12(10) . . ?
N3 Cu2 O25 92.73(10) . . ?
O8 Cu2 O25 90.04(9) . . ?
O24 Cu2 O25 94.76(10) 4_565 . ?
O13 Cu3 O17 166.54(10) . . ?
O13 Cu3 N5 90.20(10) . 4_665 ?
O17 Cu3 N5 88.14(10) . 4_665 ?
O13 Cu3 N1 91.29(9) . 2_655 ?
O17 Cu3 N1 90.53(9) . 2_655 ?
N5 Cu3 N1 178.42(11) 4_665 2_655 ?
O13 Cu3 O36 104.23(11) . . ?
O17 Cu3 O36 89.20(11) . . ?
N5 Cu3 O36 93.22(12) 4_665 . ?
N1 Cu3 O36 85.91(12) 2_655 . ?
O13 Cu3 O36A 83.36(19) . . ?
O17 Cu3 O36A 109.86(19) . . ?
N5 Cu3 O36A 86.40(18) 4_665 . ?
N1 Cu3 O36A 93.25(18) 2_655 . ?
O36 Cu3 O36A 22.01(18) . . ?
C1 O2 Cu1 118.0(2) . . ?
C7 O3 Eu2 90.28(18) . 3_756 ?
C7 O4 Eu2 94.66(17) . 3_756 ?
C8 O5 Eu1 91.98(19) . . ?
C8 O6 Eu1 93.85(18) . . ?
C14 O8 Cu2 108.62(19) . . ?
C21 O11 Cu1 113.2(2) . 1_455 ?
C22 O13 Cu3 120.12(19) . . ?
C28 O16 Eu2 140.5(2) . . ?
C29 O17 Cu3 121.6(2) . . ?
C35 O19 Eu1 90.56(19) . 2_655 ?
C35 O20 Eu1 94.73(19) . 2_655 ?
C36 O21 Eu2 93.04(19) . . ?
C36 O22 Eu2 92.8(2) . . ?
C42 O24 Cu2 111.7(2) . 4_666 ?
Cu2 O25 H25A 109.3 . . ?
Cu2 O25 H25B 109.4 . . ?
H25A O25 H25B 109.5 . . ?
Eu1 O26 H26A 107.2(6) . . ?
Eu1 O26 H26B 114.9(18) . . ?
H26A O26 H26B 117.2(14) . . ?
Eu1 O27 H27A 110.6 . . ?
Eu1 O27 H27B 111.1(18) . . ?
H27A O27 H27B 106.5 . . ?
Eu1 O28 H28A 109.2 . . ?
Eu1 O28 H28C 109.0 . . ?
H28A O28 H28C 109.5 . . ?
Eu1 O29 H29C 109.3 . . ?
Eu1 O29 H29B 157(3) . . ?
H29C O29 H29B 81.2 . . ?
Eu1 O30 H30B 108.5 . . ?
Eu1 O30 H30A 123.4(11) . . ?
H30B O30 H30A 107.0 . . ?
Cu1 O31 H31A 109.1 . . ?
Cu1 O31 H31B 109.1 . . ?
H31A O31 H31B 109.5 . . ?
Eu2 O32 H32A 125.7(11) . . ?
Eu2 O32 H32B 103.5(14) . . ?
H32A O32 H32B 116.5(13) . . ?
Eu2 O33 H33B 109.0 . . ?
Eu2 O33 H33A 118.5(10) . . ?
H33B O33 H33A 105.2 . . ?
Eu2 O34 H34A 108.8 . . ?
Eu2 O34 H34B 121.2(15) . . ?
H34A O34 H34B 107.3 . . ?
Eu2 O35 H35A 136.4(9) . . ?
Eu2 O35 H35B 106.2(7) . . ?
H35A O35 H35B 117.4(11) . . ?
C5 N1 C4 117.4(3) . . ?
C5 N1 Cu3 118.0(2) . 2_645 ?
C4 N1 Cu3 124.5(2) . 2_645 ?
C11 N2 C10 118.7(3) . . ?
C11 N2 Cu1 125.2(2) . . ?
C10 N2 Cu1 115.9(2) . . ?
C18 N3 C17 118.3(3) . . ?
C18 N3 Cu2 122.4(2) . . ?
C17 N3 Cu2 118.7(2) . . ?
C26 N4 C25 117.9(3) . . ?
C26 N4 Cu2 120.2(2) . . ?
C25 N4 Cu2 121.4(2) . . ?
C38 N5 C39 117.9(3) . . ?
C38 N5 Cu3 117.1(2) . 4_566 ?
C39 N5 Cu3 124.7(2) . 4_566 ?
C33 N6 C32 117.6(3) . . ?
C33 N6 Cu1 118.3(2) . 2_755 ?
C32 N6 Cu1 124.1(2) . 2_755 ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 119.8(3) . . ?
O2 C1 C2 114.7(3) . . ?
C3 C2 C6 117.9(3) . . ?
C3 C2 C1 119.2(3) . . ?
C6 C2 C1 122.9(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N1 C4 C3 122.0(3) . . ?
N1 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N1 C5 C6 124.9(3) . . ?
N1 C5 H5 117.6 . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C2 117.1(3) . . ?
C5 C6 C7 119.3(3) . . ?
C2 C6 C7 123.6(3) . . ?
O3 C7 O4 121.5(3) . . ?
O3 C7 C6 120.5(3) . . ?
O4 C7 C6 118.1(3) . . ?
O3 C7 Eu2 63.47(16) . 3_756 ?
O4 C7 Eu2 58.93(15) . 3_756 ?
C6 C7 Eu2 170.2(2) . 3_756 ?
O5 C8 O6 122.0(3) . . ?
O5 C8 C9 119.7(3) . . ?
O6 C8 C9 118.2(3) . . ?
O5 C8 Eu1 62.00(16) . . ?
O6 C8 Eu1 59.95(16) . . ?
C9 C8 Eu1 176.4(2) . . ?
C10 C9 C13 118.8(3) . . ?
C10 C9 C8 117.7(3) . . ?
C13 C9 C8 123.5(3) . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C12 121.2(3) . . ?
N2 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C9 118.1(3) . . ?
C12 C13 C14 122.7(3) . . ?
C9 C13 C14 118.8(3) . . ?
O7 C14 O8 125.5(3) . . ?
O7 C14 C13 116.5(3) . . ?
O8 C14 C13 117.9(3) . . ?
O10 C15 O9 125.9(3) . . ?
O10 C15 C16 116.6(3) . . ?
O9 C15 C16 117.4(3) . . ?
C20 C16 C17 118.3(3) . . ?
C20 C16 C15 123.0(3) . . ?
C17 C16 C15 118.6(3) . . ?
N3 C17 C16 123.4(3) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N3 C18 C19 122.3(3) . . ?
N3 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C16 C20 C19 117.7(3) . . ?
C16 C20 C21 123.0(3) . . ?
C19 C20 C21 119.3(3) . . ?
O12 C21 O11 125.0(3) . . ?
O12 C21 C20 119.8(3) . . ?
O11 C21 C20 115.1(3) . . ?
O14 C22 O13 125.7(3) . . ?
O14 C22 C23 116.9(3) . . ?
O13 C22 C23 117.3(3) . . ?
C24 C23 C27 118.2(3) . . ?
C24 C23 C22 118.0(3) . . ?
C27 C23 C22 123.5(3) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N4 C25 C24 121.9(3) . . ?
N4 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N4 C26 C27 123.2(3) . . ?
N4 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C23 118.9(3) . . ?
C26 C27 C28 118.6(3) . . ?
C23 C27 C28 122.5(3) . . ?
O15 C28 O16 125.9(3) . . ?
O15 C28 C27 117.9(3) . . ?
O16 C28 C27 116.2(3) . . ?
O18 C29 O17 125.1(3) . . ?
O18 C29 C30 118.4(3) . . ?
O17 C29 C30 116.3(3) . . ?
C34 C30 C31 118.2(3) . . ?
C34 C30 C29 123.0(3) . . ?
C31 C30 C29 118.6(3) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N6 C32 C31 122.3(3) . . ?
N6 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N6 C33 C34 123.1(3) . . ?
N6 C33 H33 118.4 . . ?
C34 C33 H33 118.5 . . ?
C30 C34 C33 118.8(3) . . ?
C30 C34 C35 123.1(3) . . ?
C33 C34 C35 118.1(3) . . ?
O19 C35 O20 122.0(3) . . ?
O19 C35 C34 120.3(3) . . ?
O20 C35 C34 117.6(3) . . ?
O19 C35 Eu1 63.47(17) . 2_655 ?
O20 C35 Eu1 58.73(17) . 2_655 ?
C34 C35 Eu1 175.1(2) . 2_655 ?
O21 C36 O22 122.1(3) . . ?
O21 C36 C37 119.3(3) . . ?
O22 C36 C37 118.5(3) . . ?
O21 C36 Eu2 61.06(17) . . ?
O22 C36 Eu2 61.06(18) . . ?
C37 C36 Eu2 175.9(2) . . ?
C38 C37 C41 118.5(3) . . ?
C38 C37 C36 118.1(3) . . ?
C41 C37 C36 123.4(3) . . ?
N5 C38 C37 122.8(3) . . ?
N5 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N5 C39 C40 123.1(3) . . ?
N5 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C40 C41 C37 118.9(3) . . ?
C40 C41 C42 121.1(3) . . ?
C37 C41 C42 119.7(3) . . ?
O23 C42 O24 125.4(3) . . ?
O23 C42 C41 118.2(3) . . ?
O24 C42 C41 116.4(3) . . ?
H37A O37 H37B 115.6(16) . . ?
H38D O38 H38C 109.5 . . ?
H39C O39 H39B 109.8 . . ?
H40B O40 H40A 115.1(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Cu1 O2 C1 40.9(13) 1_655 . . . ?
N2 Cu1 O2 C1 -58.9(2) . . . . ?
N6 Cu1 O2 C1 119.3(2) 2_745 . . . ?
O31 Cu1 O2 C1 -150.1(2) . . . . ?
O29 Eu1 O5 C8 124.25(19) . . . . ?
O28 Eu1 O5 C8 -92.0(2) . . . . ?
O30 Eu1 O5 C8 76.20(17) . . . . ?
O26 Eu1 O5 C8 8.72(19) . . . . ?
O20 Eu1 O5 C8 -160.28(17) 2_645 . . . ?
O27 Eu1 O5 C8 -81.81(17) . . . . ?
O6 Eu1 O5 C8 -0.10(16) . . . . ?
O19 Eu1 O5 C8 147.99(17) 2_645 . . . ?
C35 Eu1 O5 C8 173.77(18) 2_645 . . . ?
O29 Eu1 O6 C8 -135.87(18) . . . . ?
O28 Eu1 O6 C8 131.11(18) . . . . ?
O30 Eu1 O6 C8 -90.99(18) . . . . ?
O26 Eu1 O6 C8 -171.6(2) . . . . ?
O20 Eu1 O6 C8 29.0(2) 2_645 . . . ?
O27 Eu1 O6 C8 79.58(18) . . . . ?
O5 Eu1 O6 C8 0.10(16) . . . . ?
O19 Eu1 O6 C8 -35.6(2) 2_645 . . . ?
C35 Eu1 O6 C8 -8.2(2) 2_645 . . . ?
N4 Cu2 O8 C14 -73.9(2) . . . . ?
N3 Cu2 O8 C14 96.3(2) . . . . ?
O24 Cu2 O8 C14 7.0(11) 4_565 . . . ?
O25 Cu2 O8 C14 -171.01(19) . . . . ?
O17 Cu3 O13 C22 35.6(5) . . . . ?
N5 Cu3 O13 C22 118.5(2) 4_665 . . . ?
N1 Cu3 O13 C22 -62.0(2) 2_655 . . . ?
O36 Cu3 O13 C22 -148.2(2) . . . . ?
O36A Cu3 O13 C22 -155.2(3) . . . . ?
O32 Eu2 O16 C28 -48.3(3) . . . . ?
O35 Eu2 O16 C28 27.5(3) . . . . ?
O4 Eu2 O16 C28 42.3(4) 3_756 . . . ?
O34 Eu2 O16 C28 103.1(3) . . . . ?
O33 Eu2 O16 C28 -116.4(3) . . . . ?
O22 Eu2 O16 C28 164.8(3) . . . . ?
O21 Eu2 O16 C28 177.1(3) . . . . ?
O3 Eu2 O16 C28 -59.6(4) 3_756 . . . ?
C7 Eu2 O16 C28 -0.6(4) 3_756 . . . ?
C36 Eu2 O16 C28 171.7(3) . . . . ?
O13 Cu3 O17 C29 26.0(5) . . . . ?
N5 Cu3 O17 C29 -57.1(2) 4_665 . . . ?
N1 Cu3 O17 C29 123.7(2) 2_655 . . . ?
O36 Cu3 O17 C29 -150.4(2) . . . . ?
O36A Cu3 O17 C29 -142.6(3) . . . . ?
O16 Eu2 O21 C36 -167.7(2) . . . . ?
O32 Eu2 O21 C36 132.48(19) . . . . ?
O35 Eu2 O21 C36 -124.08(19) . . . . ?
O4 Eu2 O21 C36 -24.4(2) 3_756 . . . ?
O34 Eu2 O21 C36 -80.90(19) . . . . ?
O33 Eu2 O21 C36 89.62(19) . . . . ?
O22 Eu2 O21 C36 -0.55(17) . . . . ?
O3 Eu2 O21 C36 39.9(2) 3_756 . . . ?
C7 Eu2 O21 C36 11.0(2) 3_756 . . . ?
O16 Eu2 O22 C36 15.5(2) . . . . ?
O32 Eu2 O22 C36 -102.2(2) . . . . ?
O35 Eu2 O22 C36 119.34(19) . . . . ?
O4 Eu2 O22 C36 162.41(18) 3_756 . . . ?
O34 Eu2 O22 C36 82.15(18) . . . . ?
O33 Eu2 O22 C36 -72.77(18) . . . . ?
O21 Eu2 O22 C36 0.54(17) . . . . ?
O3 Eu2 O22 C36 -144.38(18) 3_756 . . . ?
C7 Eu2 O22 C36 -170.88(18) 3_756 . . . ?
O2 Cu1 N2 C11 125.4(3) . . . . ?
O11 Cu1 N2 C11 -50.5(3) 1_655 . . . ?
N6 Cu1 N2 C11 84(2) 2_745 . . . ?
O31 Cu1 N2 C11 -140.2(3) . . . . ?
O2 Cu1 N2 C10 -49.8(2) . . . . ?
O11 Cu1 N2 C10 134.2(2) 1_655 . . . ?
N6 Cu1 N2 C10 -91(2) 2_745 . . . ?
O31 Cu1 N2 C10 44.5(2) . . . . ?
N4 Cu2 N3 C18 42.7(7) . . . . ?
O8 Cu2 N3 C18 -53.6(3) . . . . ?
O24 Cu2 N3 C18 121.6(3) 4_565 . . . ?
O25 Cu2 N3 C18 -143.8(3) . . . . ?
N4 Cu2 N3 C17 -128.7(6) . . . . ?
O8 Cu2 N3 C17 135.0(2) . . . . ?
O24 Cu2 N3 C17 -49.8(2) 4_565 . . . ?
O25 Cu2 N3 C17 44.8(2) . . . . ?
N3 Cu2 N4 C26 -147.9(5) . . . . ?
O8 Cu2 N4 C26 -51.1(2) . . . . ?
O24 Cu2 N4 C26 133.7(2) 4_565 . . . ?
O25 Cu2 N4 C26 38.7(2) . . . . ?
N3 Cu2 N4 C25 24.0(7) . . . . ?
O8 Cu2 N4 C25 120.9(2) . . . . ?
O24 Cu2 N4 C25 -54.4(2) 4_565 . . . ?
O25 Cu2 N4 C25 -149.4(2) . . . . ?
Cu1 O2 C1 O1 -12.6(4) . . . . ?
Cu1 O2 C1 C2 162.02(19) . . . . ?
O1 C1 C2 C3 94.0(4) . . . . ?
O2 C1 C2 C3 -80.9(4) . . . . ?
O1 C1 C2 C6 -85.9(4) . . . . ?
O2 C1 C2 C6 99.2(4) . . . . ?
C6 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
C5 N1 C4 C3 1.3(5) . . . . ?
Cu3 N1 C4 C3 178.7(3) 2_645 . . . ?
C2 C3 C4 N1 0.5(5) . . . . ?
C4 N1 C5 C6 -3.2(5) . . . . ?
Cu3 N1 C5 C6 179.2(2) 2_645 . . . ?
N1 C5 C6 C2 3.2(5) . . . . ?
N1 C5 C6 C7 -177.3(3) . . . . ?
C3 C2 C6 C5 -1.2(5) . . . . ?
C1 C2 C6 C5 178.7(3) . . . . ?
C3 C2 C6 C7 179.3(3) . . . . ?
C1 C2 C6 C7 -0.8(5) . . . . ?
Eu2 O3 C7 O4 -10.9(3) 3_756 . . . ?
Eu2 O3 C7 C6 169.7(3) 3_756 . . . ?
Eu2 O4 C7 O3 11.4(3) 3_756 . . . ?
Eu2 O4 C7 C6 -169.2(2) 3_756 . . . ?
C5 C6 C7 O3 -179.5(3) . . . . ?
C2 C6 C7 O3 0.0(5) . . . . ?
C5 C6 C7 O4 1.1(4) . . . . ?
C2 C6 C7 O4 -179.4(3) . . . . ?
C5 C6 C7 Eu2 -68.5(13) . . . 3_756 ?
C2 C6 C7 Eu2 110.9(12) . . . 3_756 ?
Eu1 O5 C8 O6 0.2(3) . . . . ?
Eu1 O5 C8 C9 -176.4(2) . . . . ?
Eu1 O6 C8 O5 -0.2(3) . . . . ?
Eu1 O6 C8 C9 176.5(2) . . . . ?
O29 Eu1 C8 O5 -101.0(2) . . . . ?
O28 Eu1 C8 O5 114.81(18) . . . . ?
O30 Eu1 C8 O5 -98.44(17) . . . . ?
O26 Eu1 C8 O5 -172.41(17) . . . . ?
O20 Eu1 C8 O5 21.27(18) 2_645 . . . ?
O27 Eu1 C8 O5 88.66(17) . . . . ?
O6 Eu1 C8 O5 179.8(3) . . . . ?
O19 Eu1 C8 O5 -31.01(17) 2_645 . . . ?
C35 Eu1 C8 O5 -6.44(18) 2_645 . . . ?
O29 Eu1 C8 O6 79.2(3) . . . . ?
O28 Eu1 C8 O6 -65.0(2) . . . . ?
O30 Eu1 C8 O6 81.74(18) . . . . ?
O26 Eu1 C8 O6 7.77(18) . . . . ?
O20 Eu1 C8 O6 -158.55(17) 2_645 . . . ?
O27 Eu1 C8 O6 -91.16(18) . . . . ?
O5 Eu1 C8 O6 -179.8(3) . . . . ?
O19 Eu1 C8 O6 149.17(17) 2_645 . . . ?
C35 Eu1 C8 O6 173.74(17) 2_645 . . . ?
O29 Eu1 C8 C9 19(4) . . . . ?
O28 Eu1 C8 C9 -126(4) . . . . ?
O30 Eu1 C8 C9 21(4) . . . . ?
O26 Eu1 C8 C9 -53(4) . . . . ?
O20 Eu1 C8 C9 141(4) 2_645 . . . ?
O27 Eu1 C8 C9 -152(4) . . . . ?
O6 Eu1 C8 C9 -61(4) . . . . ?
O5 Eu1 C8 C9 120(4) . . . . ?
O19 Eu1 C8 C9 89(4) 2_645 . . . ?
C35 Eu1 C8 C9 113(4) 2_645 . . . ?
O5 C8 C9 C10 117.9(3) . . . . ?
O6 C8 C9 C10 -58.8(4) . . . . ?
Eu1 C8 C9 C10 0(4) . . . . ?
O5 C8 C9 C13 -59.9(4) . . . . ?
O6 C8 C9 C13 123.4(3) . . . . ?
Eu1 C8 C9 C13 -178(100) . . . . ?
C11 N2 C10 C9 -0.6(5) . . . . ?
Cu1 N2 C10 C9 175.0(2) . . . . ?
C13 C9 C10 N2 1.9(5) . . . . ?
C8 C9 C10 N2 -176.0(3) . . . . ?
C10 N2 C11 C12 -0.3(4) . . . . ?
Cu1 N2 C11 C12 -175.4(2) . . . . ?
N2 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C9 1.5(5) . . . . ?
C11 C12 C13 C14 -171.3(3) . . . . ?
C10 C9 C13 C12 -2.2(4) . . . . ?
C8 C9 C13 C12 175.6(3) . . . . ?
C10 C9 C13 C14 170.8(3) . . . . ?
C8 C9 C13 C14 -11.4(4) . . . . ?
Cu2 O8 C14 O7 -9.1(4) . . . . ?
Cu2 O8 C14 C13 166.6(2) . . . . ?
C12 C13 C14 O7 137.7(3) . . . . ?
C9 C13 C14 O7 -35.0(4) . . . . ?
C12 C13 C14 O8 -38.4(4) . . . . ?
C9 C13 C14 O8 148.9(3) . . . . ?
O10 C15 C16 C20 -37.7(5) . . . . ?
O9 C15 C16 C20 143.9(3) . . . . ?
O10 C15 C16 C17 139.1(3) . . . . ?
O9 C15 C16 C17 -39.2(4) . . . . ?
C18 N3 C17 C16 -1.4(5) . . . . ?
Cu2 N3 C17 C16 170.4(2) . . . . ?
C20 C16 C17 N3 1.2(5) . . . . ?
C15 C16 C17 N3 -175.8(3) . . . . ?
C17 N3 C18 C19 0.7(5) . . . . ?
Cu2 N3 C18 C19 -170.7(3) . . . . ?
N3 C18 C19 C20 0.2(5) . . . . ?
C17 C16 C20 C19 -0.3(5) . . . . ?
C15 C16 C20 C19 176.6(3) . . . . ?
C17 C16 C20 C21 177.7(3) . . . . ?
C15 C16 C20 C21 -5.5(5) . . . . ?
C18 C19 C20 C16 -0.4(5) . . . . ?
C18 C19 C20 C21 -178.4(3) . . . . ?
Cu1 O11 C21 O12 -13.8(4) 1_455 . . . ?
Cu1 O11 C21 C20 162.4(2) 1_455 . . . ?
C16 C20 C21 O12 -62.1(5) . . . . ?
C19 C20 C21 O12 115.8(4) . . . . ?
C16 C20 C21 O11 121.5(4) . . . . ?
C19 C20 C21 O11 -60.6(4) . . . . ?
Cu3 O13 C22 O14 -12.3(4) . . . . ?
Cu3 O13 C22 C23 163.5(2) . . . . ?
O14 C22 C23 C24 104.9(4) . . . . ?
O13 C22 C23 C24 -71.3(4) . . . . ?
O14 C22 C23 C27 -68.8(4) . . . . ?
O13 C22 C23 C27 115.0(4) . . . . ?
C27 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C25 -173.9(3) . . . . ?
C26 N4 C25 C24 0.9(5) . . . . ?
Cu2 N4 C25 C24 -171.2(2) . . . . ?
C23 C24 C25 N4 -0.8(5) . . . . ?
C25 N4 C26 C27 -0.5(4) . . . . ?
Cu2 N4 C26 C27 171.7(2) . . . . ?
N4 C26 C27 C23 -0.1(5) . . . . ?
N4 C26 C27 C28 -177.7(3) . . . . ?
C24 C23 C27 C26 0.2(5) . . . . ?
C22 C23 C27 C26 174.0(3) . . . . ?
C24 C23 C27 C28 177.7(3) . . . . ?
C22 C23 C27 C28 -8.6(5) . . . . ?
Eu2 O16 C28 O15 -28.8(5) . . . . ?
Eu2 O16 C28 C27 149.4(2) . . . . ?
C26 C27 C28 O15 153.9(3) . . . . ?
C23 C27 C28 O15 -23.6(4) . . . . ?
C26 C27 C28 O16 -24.6(4) . . . . ?
C23 C27 C28 O16 158.0(3) . . . . ?
Cu3 O17 C29 O18 -10.3(4) . . . . ?
Cu3 O17 C29 C30 164.58(19) . . . . ?
O18 C29 C30 C34 -79.6(4) . . . . ?
O17 C29 C30 C34 105.1(4) . . . . ?
O18 C29 C30 C31 95.7(4) . . . . ?
O17 C29 C30 C31 -79.6(4) . . . . ?
C34 C30 C31 C32 0.3(5) . . . . ?
C29 C30 C31 C32 -175.2(3) . . . . ?
C33 N6 C32 C31 0.3(5) . . . . ?
Cu1 N6 C32 C31 179.4(3) 2_755 . . . ?
C30 C31 C32 N6 0.6(6) . . . . ?
C32 N6 C33 C34 -2.1(5) . . . . ?
Cu1 N6 C33 C34 178.7(3) 2_755 . . . ?
C31 C30 C34 C33 -2.0(5) . . . . ?
C29 C30 C34 C33 173.3(3) . . . . ?
C31 C30 C34 C35 176.8(3) . . . . ?
C29 C30 C34 C35 -7.9(6) . . . . ?
N6 C33 C34 C30 3.0(5) . . . . ?
N6 C33 C34 C35 -175.9(3) . . . . ?
Eu1 O19 C35 O20 -4.7(3) 2_655 . . . ?
Eu1 O19 C35 C34 176.4(3) 2_655 . . . ?
Eu1 O20 C35 O19 4.9(4) 2_655 . . . ?
Eu1 O20 C35 C34 -176.1(3) 2_655 . . . ?
C30 C34 C35 O19 -4.9(5) . . . . ?
C33 C34 C35 O19 173.9(3) . . . . ?
C30 C34 C35 O20 176.2(3) . . . . ?
C33 C34 C35 O20 -5.1(5) . . . . ?
C30 C34 C35 Eu1 134(3) . . . 2_655 ?
C33 C34 C35 Eu1 -47(3) . . . 2_655 ?
Eu2 O21 C36 O22 1.0(3) . . . . ?
Eu2 O21 C36 C37 -175.3(2) . . . . ?
Eu2 O22 C36 O21 -1.0(3) . . . . ?
Eu2 O22 C36 C37 175.4(2) . . . . ?
O16 Eu2 C36 O21 11.97(19) . . . . ?
O32 Eu2 C36 O21 -69.0(2) . . . . ?
O35 Eu2 C36 O21 85.7(2) . . . . ?
O4 Eu2 C36 O21 160.87(18) 3_756 . . . ?
O34 Eu2 C36 O21 90.27(19) . . . . ?
O33 Eu2 C36 O21 -80.96(19) . . . . ?
O22 Eu2 C36 O21 179.0(3) . . . . ?
O3 Eu2 C36 O21 -145.76(18) 3_756 . . . ?
C7 Eu2 C36 O21 -171.55(18) 3_756 . . . ?
O16 Eu2 C36 O22 -167.05(17) . . . . ?
O32 Eu2 C36 O22 112.02(19) . . . . ?
O35 Eu2 C36 O22 -93.3(2) . . . . ?
O4 Eu2 C36 O22 -18.16(18) 3_756 . . . ?
O34 Eu2 C36 O22 -88.76(18) . . . . ?
O33 Eu2 C36 O22 100.02(18) . . . . ?
O21 Eu2 C36 O22 -179.0(3) . . . . ?
O3 Eu2 C36 O22 35.22(18) 3_756 . . . ?
C7 Eu2 C36 O22 9.42(19) 3_756 . . . ?
O16 Eu2 C36 C37 109(3) . . . . ?
O32 Eu2 C36 C37 28(3) . . . . ?
O35 Eu2 C36 C37 -178(100) . . . . ?
O4 Eu2 C36 C37 -102(3) 3_756 . . . ?
O34 Eu2 C36 C37 -173(3) . . . . ?
O33 Eu2 C36 C37 16(3) . . . . ?
O22 Eu2 C36 C37 -84(3) . . . . ?
O21 Eu2 C36 C37 97(3) . . . . ?
O3 Eu2 C36 C37 -49(3) 3_756 . . . ?
C7 Eu2 C36 C37 -75(3) 3_756 . . . ?
O21 C36 C37 C38 55.5(4) . . . . ?
O22 C36 C37 C38 -121.0(3) . . . . ?
Eu2 C36 C37 C38 -39(3) . . . . ?
O21 C36 C37 C41 -127.1(3) . . . . ?
O22 C36 C37 C41 56.4(4) . . . . ?
Eu2 C36 C37 C41 138(3) . . . . ?
C39 N5 C38 C37 2.7(5) . . . . ?
Cu3 N5 C38 C37 -171.2(2) 4_566 . . . ?
C41 C37 C38 N5 -3.3(5) . . . . ?
C36 C37 C38 N5 174.2(3) . . . . ?
C38 N5 C39 C40 -0.3(5) . . . . ?
Cu3 N5 C39 C40 173.1(2) 4_566 . . . ?
N5 C39 C40 C41 -1.4(5) . . . . ?
C39 C40 C41 C37 0.7(5) . . . . ?
C39 C40 C41 C42 174.8(3) . . . . ?
C38 C37 C41 C40 1.5(4) . . . . ?
C36 C37 C41 C40 -175.8(3) . . . . ?
C38 C37 C41 C42 -172.8(3) . . . . ?
C36 C37 C41 C42 9.9(4) . . . . ?
Cu2 O24 C42 O23 13.6(4) 4_666 . . . ?
Cu2 O24 C42 C41 -164.6(2) 4_666 . . . ?
C40 C41 C42 O23 -137.3(3) . . . . ?
C37 C41 C42 O23 36.8(4) . . . . ?
C40 C41 C42 O24 41.0(4) . . . . ?
C37 C41 C42 O24 -144.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.136
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1311 509 ' '
2 0.500 0.500 0.500 1311 509 ' '
3 0.000 0.500 0.000 294 124 ' '
4 0.500 1.000 0.500 294 124 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor        O25    -   H25A  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor        O25    -   H25B  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor        O27    -   H27A  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor        O30    -   H30B  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor        O31    -   H31A  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor        O31    -   H31B  
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor         O33    -   H33B 
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor         O34    -   H34A 
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor         O39    -   H39C 
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
PROBLEM: D-H Without Acceptor         O40    -   H40B 
RESPONSE: Because the disordered free water molecules could not 
be modeled properly, PLATON/SQUEEZE was used to calculate the solvent disorder 
area and remove its contribution to the overall intensity data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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-Gd
_database_code_depnum_ccdc_archive 'CCDC 1029465'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H344 Cu12 Gd8 N24 O232'
_chemical_formula_weight         8433.15

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.958(3)
_cell_length_b                   30.682(6)
_cell_length_c                   20.529(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.82(3)
_cell_angle_gamma                90.00
_cell_volume                     8688(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    23671
_cell_measurement_theta_min      1.6187
_cell_measurement_theta_max      27.8704

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4236
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_T_max  0.7210
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            65189
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15266
_reflns_number_gt                13292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
Details about restraints were list as follows: 
dfix 2.60 0.01 gd1 h26a
dfix 0.85 0.01 o25 h25a o25 h25b o26 h26a o26 h26b o27 h27a o27 h27b
dfix 0.85 0.01 o28 h28a o28 h28b o29 h29a o29 h29b o30 h30a o30 h30b
dfix 0.85 0.01 o32 h32a o32 h32b o33 h33a o33 h33b o34 h34a o34 h34b
dfix 0.85 0.01 o35 h35a o35 h35b o31 h31a 
dfix 1.45 0.01 h25a h25b h26a h26b h27a h27b h28a h28b h29a h29b h31a h31b
dfix 1.45 0.01 h30a h30b h32a h32b h33a h33b h34a h34b h35a h35b
ISOR 0.01 C22
ISOR 0.005 O37 > O69
;

_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)+(0.0712P)²+77.6214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15266
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.013
_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 -0.02419(2) 0.449145(10) 0.625073(16) 0.01345(10) Uani 1 1 d D . .
Gd2 Gd 0.46130(2) 0.310332(11) 1.104373(16) 0.01526(10) Uani 1 1 d . . .
Cu1 Cu 0.50830(5) 0.47799(2) 0.77960(4) 0.01439(18) Uani 1 1 d . . .
Cu2 Cu 0.02668(5) 0.31523(2) 0.88862(4) 0.01003(16) Uani 1 1 d . . .
Cu3 Cu 0.49544(5) 0.15767(2) 0.75737(4) 0.01112(17) Uani 1 1 d . . .
O1 O 0.4008(4) 0.52755(16) 0.8727(2) 0.0248(11) Uani 1 1 d . . .
O2 O 0.4186(3) 0.52825(14) 0.7669(2) 0.0145(9) Uani 1 1 d . . .
O3 O 0.4615(3) 0.61977(15) 0.8461(2) 0.0190(10) Uani 1 1 d . . .
O4 O 0.3766(3) 0.68051(14) 0.8332(2) 0.0164(10) Uani 1 1 d . . .
O5 O 0.0674(3) 0.44881(14) 0.7400(2) 0.0168(10) Uani 1 1 d . . .
O6 O 0.1417(3) 0.42100(17) 0.6620(2) 0.0246(11) Uani 1 1 d . . .
O7 O 0.0996(3) 0.35348(15) 0.7824(2) 0.0216(11) Uani 1 1 d . . .
O8 O 0.1245(3) 0.36364(14) 0.8913(2) 0.0162(10) Uani 1 1 d . . .
O9 O -0.2881(4) 0.3453(2) 1.0134(3) 0.0364(14) Uani 1 1 d . . .
O10 O -0.4039(3) 0.35597(19) 0.9272(3) 0.0303(13) Uani 1 1 d . . .
O11 O -0.3987(3) 0.42945(15) 0.7983(3) 0.0224(11) Uani 1 1 d . . .
O12 O -0.3684(4) 0.4538(2) 0.9006(3) 0.0379(14) Uani 1 1 d . . .
O13 O 0.4144(3) 0.20335(14) 0.7910(3) 0.0204(10) Uani 1 1 d . A .
O14 O 0.3920(4) 0.16312(19) 0.8780(3) 0.0357(14) Uani 1 1 d . A .
O15 O 0.4693(3) 0.2505(2) 0.9379(3) 0.0359(14) Uani 1 1 d . . .
O16 O 0.3799(3) 0.27053(17) 1.0149(2) 0.0236(11) Uani 1 1 d . . .
O17 O 0.5833(3) 0.10797(14) 0.7457(2) 0.0182(10) Uani 1 1 d . A .
O18 O 0.6604(3) 0.10931(16) 0.8494(3) 0.0254(11) Uani 1 1 d . A .
O19 O 0.5791(3) 0.01730(15) 0.8211(3) 0.0225(11) Uani 1 1 d . . .
O20 O 0.6688(3) -0.04165(15) 0.8251(3) 0.0274(12) Uani 1 1 d . . .
O21 O 0.3094(3) 0.28166(17) 1.1393(2) 0.0249(11) Uani 1 1 d . . .
O22 O 0.4182(3) 0.30863(14) 1.2189(2) 0.0160(10) Uani 1 1 d . . .
O23 O 0.4084(3) 0.21601(14) 1.2698(2) 0.0187(10) Uani 1 1 d . . .
O24 O 0.4280(3) 0.23350(14) 1.3768(2) 0.0164(10) Uani 1 1 d . . .
O25 O 0.0466(4) 0.31343(17) 0.9984(2) 0.0272(12) Uani 1 1 d D . .
H25A H 0.069(6) 0.3383(11) 1.011(3) 0.033 Uiso 1 1 d D . .
H25B H 0.047(6) 0.2939(15) 1.028(2) 0.033 Uiso 1 1 d D . .
O26 O 0.0561(4) 0.4270(2) 0.5332(3) 0.0407(15) Uani 1 1 d D . .
H26A H 0.011(3) 0.4088(18) 0.520(2) 0.049 Uiso 1 1 d D . .
H26B H 0.113(2) 0.417(2) 0.545(5) 0.049 Uiso 1 1 d D . .
O27 O -0.0373(4) 0.37764(16) 0.6718(3) 0.0296(13) Uani 1 1 d D . .
H27A H -0.089(3) 0.363(2) 0.674(4) 0.036 Uiso 1 1 d D . .
H27B H 0.009(4) 0.374(3) 0.704(3) 0.036 Uiso 1 1 d D . .
O28 O -0.1425(6) 0.4057(3) 0.5558(4) 0.069(3) Uani 1 1 d D . .
H28A H -0.189(6) 0.417(3) 0.573(6) 0.082 Uiso 1 1 d D . .
H28B H -0.149(8) 0.3791(13) 0.544(6) 0.082 Uiso 1 1 d D . .
O29 O -0.1066(4) 0.49330(17) 0.5363(3) 0.0276(12) Uani 1 1 d D . .
H29A H -0.1679(9) 0.493(2) 0.528(4) 0.033 Uiso 1 1 d D . .
H29B H -0.078(4) 0.5135(19) 0.519(4) 0.033 Uiso 1 1 d D . .
O30 O 0.0872(4) 0.50816(17) 0.6167(3) 0.0323(13) Uani 1 1 d D . .
H30A H 0.066(4) 0.5342(9) 0.616(5) 0.039 Uiso 1 1 d D . .
H30B H 0.1477(15) 0.505(2) 0.616(5) 0.039 Uiso 1 1 d D . .
O31 O 0.4771(5) 0.4565(2) 0.6715(3) 0.0386(14) Uani 1 1 d . . .
H31A H 0.438(7) 0.449(3) 0.681(5) 0.046 Uiso 1 1 d D . .
H31B H 0.507(7) 0.467(3) 0.643(5) 0.046 Uiso 1 1 d D . .
O32 O 0.4726(4) 0.35761(18) 1.0128(3) 0.0282(12) Uani 1 1 d D . .
H32A H 0.512(5) 0.350(2) 0.987(3) 0.034 Uiso 1 1 d D . .
H32B H 0.466(6) 0.3847(7) 1.020(4) 0.034 Uiso 1 1 d D . .
O33 O 0.3394(3) 0.36789(18) 1.0997(3) 0.0272(12) Uani 1 1 d D . .
H33A H 0.366(4) 0.3907(15) 1.087(4) 0.033 Uiso 1 1 d D . .
H33B H 0.2782(12) 0.366(2) 1.089(4) 0.033 Uiso 1 1 d D . .
O34 O 0.4966(4) 0.23735(16) 1.1490(3) 0.0295(12) Uani 1 1 d D . .
H34A H 0.516(6) 0.2178(16) 1.125(3) 0.035 Uiso 1 1 d D . .
H34B H 0.483(6) 0.230(2) 1.186(2) 0.035 Uiso 1 1 d D . .
O35 O 0.5863(4) 0.28054(19) 1.0455(3) 0.0301(12) Uani 1 1 d D . .
H35A H 0.635(4) 0.286(2) 1.027(4) 0.036 Uiso 1 1 d D . .
H35B H 0.575(5) 0.2542(8) 1.053(4) 0.036 Uiso 1 1 d D . .
O36 O 0.4800(5) 0.1716(3) 0.6484(4) 0.0227(16) Uani 0.70 1 d P A 1
O36A O 0.4614(12) 0.1957(6) 0.6648(9) 0.021(4) Uani 0.30 1 d P A 2
N1 N 0.1205(3) 0.61873(17) 0.7643(3) 0.0116(11) Uani 1 1 d . . .
N2 N 0.3978(4) 0.44138(17) 0.8019(3) 0.0163(12) Uani 1 1 d . . .
N3 N -0.0855(4) 0.35603(17) 0.8830(3) 0.0126(11) Uani 1 1 d . . .
N4 N 0.1330(4) 0.27399(16) 0.8778(3) 0.0124(11) Uani 1 1 d . . .
N5 N 0.1128(4) 0.30462(17) 1.2775(3) 0.0164(12) Uani 1 1 d . . .
N6 N 0.8829(4) 0.01704(18) 0.7398(3) 0.0190(12) Uani 1 1 d . . .
C1 C 0.3776(4) 0.5402(2) 0.8159(3) 0.0164(14) Uani 1 1 d . . .
C2 C 0.2898(4) 0.5689(2) 0.7980(3) 0.0132(13) Uani 1 1 d . . .
C3 C 0.2009(5) 0.5496(2) 0.7744(4) 0.0195(14) Uani 1 1 d . . .
H3 H 0.1965 0.5188 0.7702 0.023 Uiso 1 1 calc R . .
C4 C 0.1189(4) 0.5749(2) 0.7569(3) 0.0169(14) Uani 1 1 d . . .
H4 H 0.0598 0.5611 0.7391 0.020 Uiso 1 1 calc R . .
C5 C 0.2055(4) 0.6373(2) 0.7891(3) 0.0129(13) Uani 1 1 d . . .
H5 H 0.2067 0.6680 0.7956 0.015 Uiso 1 1 calc R . .
C6 C 0.2922(4) 0.6144(2) 0.8060(3) 0.0128(13) Uani 1 1 d . . .
C7 C 0.3829(4) 0.6396(2) 0.8300(3) 0.0134(13) Uani 1 1 d . . .
C8 C 0.1400(4) 0.4310(2) 0.7209(3) 0.0156(14) Uani 1 1 d . . .
C9 C 0.2303(4) 0.4237(2) 0.7706(3) 0.0144(13) Uani 1 1 d . . .
C10 C 0.3142(4) 0.4442(2) 0.7593(3) 0.0145(13) Uani 1 1 d . . .
H10 H 0.3131 0.4608 0.7202 0.017 Uiso 1 1 calc R . .
C11 C 0.3988(5) 0.4175(2) 0.8566(3) 0.0169(14) Uani 1 1 d . . .
H11 H 0.4575 0.4156 0.8868 0.020 Uiso 1 1 calc R . .
C12 C 0.3181(4) 0.3956(2) 0.8711(4) 0.0185(14) Uani 1 1 d . . .
H12 H 0.3215 0.3793 0.9107 0.022 Uiso 1 1 calc R . .
C13 C 0.2313(4) 0.3977(2) 0.8266(3) 0.0147(13) Uani 1 1 d . . .
C14 C 0.1443(4) 0.37008(19) 0.8341(3) 0.0143(13) Uani 1 1 d . . .
C15 C -0.3179(5) 0.3569(2) 0.9549(3) 0.0204(15) Uani 1 1 d . . .
C16 C -0.2420(4) 0.3705(2) 0.9133(3) 0.0143(13) Uani 1 1 d . . .
C17 C -0.1552(4) 0.3482(2) 0.9205(3) 0.0158(13) Uani 1 1 d . . .
H17 H -0.1439 0.3263 0.9534 0.019 Uiso 1 1 calc R . .
C18 C -0.1011(5) 0.3875(2) 0.8381(4) 0.0228(16) Uani 1 1 d . . .
H18 H -0.0519 0.3941 0.8125 0.027 Uiso 1 1 calc R . .
C19 C -0.1860(5) 0.4109(3) 0.8275(4) 0.0319(19) Uani 1 1 d . . .
H19 H -0.1953 0.4325 0.7940 0.038 Uiso 1 1 calc R . .
C20 C -0.2584(5) 0.4031(2) 0.8657(4) 0.0205(15) Uani 1 1 d . . .
C21 C -0.3488(5) 0.4307(2) 0.8561(4) 0.0225(16) Uani 1 1 d . . .
C22 C 0.3753(5) 0.1955(2) 0.8412(4) 0.0189(15) Uani 1 1 d U . .
C23 C 0.2934(4) 0.2252(2) 0.8541(3) 0.0160(13) Uani 1 1 d . A .
C24 C 0.2063(4) 0.2235(2) 0.8109(3) 0.0182(14) Uani 1 1 d . . .
H24 H 0.2003 0.2057 0.7727 0.022 Uiso 1 1 calc R A .
C25 C 0.1282(5) 0.2482(2) 0.8242(3) 0.0166(13) Uani 1 1 d . A .
H25 H 0.0691 0.2468 0.7945 0.020 Uiso 1 1 calc R . .
C26 C 0.2171(4) 0.2757(2) 0.9194(3) 0.0140(13) Uani 1 1 d . A .
H26 H 0.2211 0.2939 0.9571 0.017 Uiso 1 1 calc R . .
C27 C 0.2986(4) 0.2519(2) 0.9095(3) 0.0137(13) Uani 1 1 d . . .
C28 C 0.3907(4) 0.2575(2) 0.9582(3) 0.0182(14) Uani 1 1 d . A .
C29 C 0.6501(5) 0.0966(2) 0.7909(4) 0.0201(15) Uani 1 1 d . . .
C30 C 0.7281(5) 0.0672(2) 0.7709(4) 0.0201(15) Uani 1 1 d . A .
C31 C 0.8023(5) 0.0855(2) 0.7417(4) 0.0251(16) Uani 1 1 d . . .
H31 H 0.8014 0.1158 0.7319 0.030 Uiso 1 1 calc R A .
C32 C 0.8775(5) 0.0598(2) 0.7268(4) 0.0223(15) Uani 1 1 d . A .
H32 H 0.9270 0.0729 0.7065 0.027 Uiso 1 1 calc R . .
C33 C 0.8117(5) -0.0005(2) 0.7692(4) 0.0188(14) Uani 1 1 d . A .
H33 H 0.8161 -0.0305 0.7806 0.023 Uiso 1 1 calc R . .
C34 C 0.7332(4) 0.0227(2) 0.7836(3) 0.0175(14) Uani 1 1 d . . .
C35 C 0.6548(4) -0.0017(2) 0.8118(3) 0.0174(14) Uani 1 1 d . . .
C36 C 0.3369(5) 0.2916(2) 1.1993(3) 0.0166(14) Uani 1 1 d . . .
C37 C 0.2672(4) 0.2854(2) 1.2474(3) 0.0161(13) Uani 1 1 d . . .
C38 C 0.1767(4) 0.3058(2) 1.2350(3) 0.0163(14) Uani 1 1 d . . .
H38 H 0.1597 0.3212 1.1947 0.020 Uiso 1 1 calc R . .
C39 C 0.1366(5) 0.2824(2) 1.3342(4) 0.0220(15) Uani 1 1 d . . .
H39 H 0.0918 0.2817 1.3647 0.026 Uiso 1 1 calc R . .
C40 C 0.2236(5) 0.2605(2) 1.3499(4) 0.0186(14) Uani 1 1 d . . .
H40 H 0.2376 0.2447 1.3900 0.022 Uiso 1 1 calc R . .
C41 C 0.2904(4) 0.2620(2) 1.3064(3) 0.0147(13) Uani 1 1 d . . .
C42 C 0.3831(4) 0.2353(2) 1.3179(3) 0.0156(14) Uani 1 1 d . . .
O37 O 0.9941(4) 0.41074(16) 0.4042(2) 0.0254(11) Uani 1 1 d U . .
H37A H 0.9567 0.3888 0.3949 0.038 Uiso 1 1 d R . .
H37B H 1.0451 0.4109 0.3858 0.038 Uiso 1 1 d R . .
O38 O 0.9268(4) 0.06087(17) 0.5500(3) 0.0305(12) Uani 1 1 d U . .
H38B H 0.8988 0.0402 0.5270 0.046 Uiso 1 1 d R . .
H38C H 0.9686 0.0538 0.5829 0.046 Uiso 1 1 d R . .
O39 O 0.8214(5) 0.9945(2) 0.4821(3) 0.0492(16) Uani 1 1 d U . .
H39B H 0.7730 1.0113 0.4718 0.074 Uiso 1 1 d R . .
H39C H 0.8215 0.9786 0.5159 0.074 Uiso 1 1 d R . .
O40 O 0.5172(5) 0.0215(2) 0.3608(3) 0.0547(18) Uani 1 1 d U . .
H40A H 0.5079 0.0342 0.4021 0.082 Uiso 1 1 d R . .
H40C H 0.4764 -0.0037 0.3522 0.082 Uiso 1 1 d R . .
O41 O 0.2989(5) 0.1662(2) 0.1765(4) 0.0345(17) Uani 0.75 1 d PU . .
H41A H 0.2844 0.1863 0.2095 0.052 Uiso 0.75 1 d PR . .
H41C H 0.2438 0.1478 0.1631 0.052 Uiso 0.75 1 d PR . .
O42 O 0.6534(6) 0.0354(3) 0.4747(4) 0.0385(19) Uani 0.75 1 d PU B 1
O42A O 0.6161(15) 0.0542(7) 0.4611(10) 0.021(4) Uani 0.25 1 d PU C 2
O43 O 0.6479(5) 0.1099(2) 0.5503(4) 0.0324(17) Uani 0.75 1 d PU D 3
O43A O 0.6489(11) 0.1390(5) 0.5989(8) 0.011(3) Uani 0.25 1 d PU E 4
O44 O 0.4611(6) 0.9391(3) 0.3681(4) 0.0396(19) Uani 0.75 1 d PU F 5
H44D H 0.4751 0.9084 0.3683 0.047 Uiso 0.75 1 d PR F 5
O44A O 0.4776(13) 0.9312(6) 0.4246(9) 0.019(4) Uani 0.25 1 d PU G 6
O45 O 0.3789(6) 0.1074(3) 0.5670(4) 0.0320(19) Uani 0.65 1 d PU H 7
H45A H 0.4031 0.1164 0.6113 0.048 Uiso 0.65 1 d PR H 7
H45B H 0.3551 0.1324 0.5413 0.048 Uiso 0.65 1 d PR H 7
O45A O 0.4073(12) 0.1429(5) 0.5657(8) 0.036(4) Uani 0.35 1 d PU I 8
H45C H 0.4331 0.1511 0.6101 0.053 Uiso 0.35 1 d PR I 8
H45F H 0.3502 0.1255 0.5659 0.053 Uiso 0.35 1 d PR I 8
O46 O 0.9955(7) 0.1926(3) 0.3259(5) 0.052(2) Uani 0.75 1 d PU . .
H46A H 1.0147 0.2062 0.3679 0.078 Uiso 0.75 1 d PR . .
H46C H 0.9381 0.2064 0.3035 0.078 Uiso 0.75 1 d PR . .
O47 O 0.5883(7) 0.9543(3) 0.5269(4) 0.049(2) Uani 0.75 1 d PU . .
O48 O 0.0034(7) 0.1482(3) 0.8349(5) 0.059(3) Uani 0.75 1 d PU . .
H48A H 0.0337 0.1570 0.8781 0.089 Uiso 0.75 1 d PR . .
H48B H -0.0313 0.1724 0.8130 0.089 Uiso 0.75 1 d PR . .
O49 O 0.1327(7) 0.1291(3) 0.1953(5) 0.057(2) Uani 0.75 1 d PU J 1
H49C H 0.1359 0.1473 0.1578 0.086 Uiso 0.75 1 d PR J 1
H49E H 0.0859 0.1064 0.1835 0.086 Uiso 0.75 1 d PR J 1
O49A O 0.0981(19) 0.1481(8) 0.2378(13) 0.045(6) Uani 0.25 1 d PU K 2
H49D H 0.1604 0.1345 0.2483 0.054 Uiso 0.25 1 d PR K 2
H49A H 0.0844 0.1645 0.2752 0.067 Uiso 0.25 1 d PR K 2
O50 O 0.9002(8) 0.9322(4) 0.1435(5) 0.038(3) Uani 0.50 1 d PU . .
H50A H 0.9176 0.9470 0.1848 0.056 Uiso 0.50 1 d PR . .
H50C H 0.8368 0.9414 0.1234 0.056 Uiso 0.50 1 d PR . .
O51 O 0.7593(7) 0.9932(4) 0.0687(6) 0.031(2) Uani 0.50 1 d PU L 1
H51D H 0.7635 0.9625 0.0778 0.037 Uiso 0.50 1 d PR L 1
O51A O 0.7747(19) 0.9969(9) 0.1148(15) 0.051(7) Uani 0.25 1 d PU M 2
O52 O 0.7596(8) 0.0831(4) 0.0481(6) 0.034(3) Uani 0.50 1 d PU N 3
O52A O 0.8211(17) 0.0764(8) 0.0960(12) 0.039(5) Uani 0.25 1 d PU O 4
O53 O 0.8790(9) 0.1269(4) 0.1445(6) 0.045(3) Uani 0.50 1 d PU . .
H53A H 0.8955 0.1544 0.1654 0.067 Uiso 0.50 1 d PR . .
H53C H 0.8145 0.1283 0.1204 0.067 Uiso 0.50 1 d PR . .
O54 O 0.2526(10) 0.1107(4) 0.9348(7) 0.050(3) Uani 0.50 1 d PU . .
O55 O 0.6719(9) 0.1906(4) 0.1783(7) 0.045(3) Uani 0.50 1 d PU P 1
H55D H 0.6988 0.1650 0.2011 0.053 Uiso 0.50 1 d PR P 1
O55A O 0.6281(16) 0.1733(7) 0.1084(11) 0.030(5) Uani 0.25 1 d PU Q 2
O55B O 0.621(2) 0.1608(9) 0.0586(14) 0.050(7) Uani 0.25 1 d PU R 3
O56 O 0.3260(10) 0.3819(5) 0.4350(7) 0.054(3) Uani 0.50 1 d PU . .
H56A H 0.3417 0.3932 0.4790 0.081 Uiso 0.50 1 d PR . .
H56C H 0.2580 0.3754 0.4260 0.081 Uiso 0.50 1 d PR . .
O57 O 0.6312(10) 0.2541(4) 0.5783(7) 0.054(3) Uani 0.50 1 d PU S 1
H57A H 0.6605 0.2569 0.6235 0.081 Uiso 0.50 1 d PR S 1
H57B H 0.6464 0.2793 0.5541 0.081 Uiso 0.50 1 d PR S 1
O57A O 0.5389(16) 0.2454(7) 0.5916(11) 0.030(5) Uani 0.25 1 d PU T 2
O58 O 0.1173(11) 0.1723(5) 0.9718(8) 0.061(4) Uani 0.50 1 d PU . .
O59 O 0.1573(10) 0.0915(5) 0.0732(8) 0.061(4) Uani 0.50 1 d PU . .
H59A H 0.1255 0.1104 0.1003 0.092 Uiso 0.50 1 d PR . .
H59B H 0.1693 0.1070 0.0346 0.092 Uiso 0.50 1 d PR . .
O60 O 0.4359(15) 0.3105(6) 0.4459(11) 0.028(5) Uani 0.25 1 d PU U 1
H60B H 0.4512 0.3323 0.4156 0.042 Uiso 0.25 1 d PR U 1
O60A O 0.3887(14) 0.2831(6) 0.4852(9) 0.024(4) Uani 0.25 1 d PU V 2
H60H H 0.4285 0.2589 0.4765 0.029 Uiso 0.25 1 d PR V 2
H60E H 0.4076 0.2926 0.5299 0.036 Uiso 0.25 1 d PR V 2
O61 O 0.0445(15) 0.2080(6) 0.1968(10) 0.027(4) Uani 0.25 1 d PU . .
H61A H 0.0326 0.2256 0.2334 0.040 Uiso 0.25 1 d PR . .
H61B H 0.0506 0.2264 0.1599 0.040 Uiso 0.25 1 d PR . .
O62 O 0.795(2) 0.3128(8) 0.5548(14) 0.053(7) Uani 0.25 1 d PU W 1
H62A H 0.8192 0.3144 0.6011 0.079 Uiso 0.25 1 d PR W 1
H62C H 0.7272 0.3198 0.5473 0.079 Uiso 0.25 1 d PR W 1
O62A O 0.7296(12) 0.2883(5) 0.5680(9) 0.016(4) Uani 0.25 1 d PU X 2
O63 O 0.7792(12) 0.2577(6) 0.1481(9) 0.013(4) Uani 0.25 1 d PU Y 3
O63A O 0.7353(16) 0.2392(7) 0.1577(11) 0.027(5) Uani 0.25 1 d PU Z 4
O63B O 0.843(2) 0.2331(9) 0.1862(14) 0.054(7) Uani 0.25 1 d PU A 5
O64 O 0.8184(15) 0.1780(6) 0.2368(10) 0.087(6) Uani 0.50 1 d PU . .
H64A H 0.8308 0.1995 0.2710 0.131 Uiso 0.50 1 d PR . .
O65 O 0.0394(14) 0.0231(7) 0.0539(10) 0.026(4) Uani 0.25 1 d PU . .
H65B H 0.0422 0.0402 0.0151 0.039 Uiso 0.25 1 d PR . .
H65C H 0.0119 -0.0050 0.0413 0.039 Uiso 0.25 1 d PR . .
O66 O 0.4127(14) 0.1692(6) 0.0181(9) 0.020(4) Uani 0.25 1 d PU . .
O67 O 0.4358(17) 0.4566(8) 0.4320(12) 0.038(5) Uani 0.25 1 d PU . .
O68 O 0.2378(19) 0.2815(9) 0.5131(14) 0.051(7) Uani 0.25 1 d PU . .
H68A H 0.2557 0.2916 0.5576 0.076 Uiso 0.25 1 d PR . .
H68B H 0.2376 0.3057 0.4834 0.076 Uiso 0.25 1 d PR . .
O69 O 0.8075(19) 0.9831(9) 0.9696(14) 0.051(7) Uani 0.25 1 d PU . .
H69A H 0.8305 0.9829 1.0161 0.076 Uiso 0.25 1 d PR . .
H69B H 0.8475 1.0020 0.9480 0.076 Uiso 0.25 1 d PR . .


_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 O28 2.409(6) . ?
Gd1 O30 2.410(5) . ?
Gd1 O27 2.412(5) . ?
Gd1 O20 2.416(5) 2_556 ?
Gd1 O29 2.416(5) . ?
Gd1 O26 2.434(6) . ?
Gd1 O6 2.479(5) . ?
Gd1 O5 2.505(5) . ?
Gd1 O19 2.538(5) 2_556 ?
Gd1 C35 2.829(7) 2_556 ?
Gd1 C8 2.837(6) . ?
Gd1 H26A 2.597(10) . ?
Gd1 H28A 2.58(11) . ?
Gd2 O16 2.348(5) . ?
Gd2 O32 2.399(5) . ?
Gd2 O4 2.439(4) 3_667 ?
Gd2 O34 2.441(5) . ?
Gd2 O33 2.444(5) . ?
Gd2 O35 2.446(5) . ?
Gd2 O21 2.500(5) . ?
Gd2 O22 2.514(5) . ?
Gd2 O3 2.541(5) 3_667 ?
Gd2 C7 2.830(6) 3_667 ?
Gd2 C36 2.860(7) . ?
Cu1 O11 1.974(4) 1_655 ?
Cu1 O2 1.978(4) . ?
Cu1 N2 2.016(5) . ?
Cu1 N6 2.021(5) 2_656 ?
Cu1 O31 2.292(6) . ?
Cu2 N4 1.988(5) . ?
Cu2 N3 1.994(5) . ?
Cu2 O8 2.013(4) . ?
Cu2 O24 2.022(4) 4_565 ?
Cu2 O25 2.229(5) . ?
Cu3 O13 1.990(4) . ?
Cu3 O17 1.994(4) . ?
Cu3 N5 1.997(5) 4_665 ?
Cu3 N1 2.006(5) 2_546 ?
Cu3 O36A 2.219(16) . ?
Cu3 O36 2.255(7) . ?
O1 C1 1.224(8) . ?
O2 C1 1.285(8) . ?
O3 C7 1.253(7) . ?
O3 Gd2 2.541(5) 3_667 ?
O4 C7 1.262(8) . ?
O4 Gd2 2.439(4) 3_667 ?
O5 C8 1.264(8) . ?
O6 C8 1.252(8) . ?
O7 C14 1.254(8) . ?
O8 C14 1.262(8) . ?
O9 C15 1.261(9) . ?
O10 C15 1.247(8) . ?
O11 C21 1.281(9) . ?
O11 Cu1 1.974(4) 1_455 ?
O12 C21 1.220(10) . ?
O13 C22 1.262(9) . ?
O14 C22 1.249(9) . ?
O15 C28 1.249(8) . ?
O16 C28 1.263(8) . ?
O17 C29 1.259(8) . ?
O18 C29 1.252(9) . ?
O19 C35 1.247(8) . ?
O19 Gd1 2.538(5) 2_546 ?
O20 C35 1.265(8) . ?
O20 Gd1 2.416(5) 2_546 ?
O21 C36 1.270(9) . ?
O22 C36 1.258(8) . ?
O23 C42 1.249(8) . ?
O24 C42 1.274(8) . ?
O24 Cu2 2.022(4) 4_666 ?
O25 H25A 0.851(11) . ?
O25 H25B 0.852(10) . ?
O26 H26A 0.851(10) . ?
O26 H26B 0.849(10) . ?
O27 H27A 0.851(10) . ?
O27 H27B 0.852(10) . ?
O28 H28A 0.855(10) . ?
O28 H28B 0.852(10) . ?
O29 H29A 0.847(10) . ?
O29 H29B 0.849(10) . ?
O30 H30A 0.851(10) . ?
O30 H30B 0.851(10) . ?
O31 H31A 0.65(9) . ?
O31 H31B 0.84(9) . ?
O32 H32A 0.848(10) . ?
O32 H32B 0.850(10) . ?
O33 H33A 0.850(10) . ?
O33 H33B 0.852(10) . ?
O34 H34A 0.846(10) . ?
O34 H34B 0.848(10) . ?
O35 H35A 0.845(10) . ?
O35 H35B 0.845(10) . ?
O36 H45C 1.1343 . ?
N1 C5 1.345(8) . ?
N1 C4 1.354(8) . ?
N1 Cu3 2.006(5) 2_556 ?
N2 C11 1.340(9) . ?
N2 C10 1.349(8) . ?
N3 C18 1.330(9) . ?
N3 C17 1.352(9) . ?
N4 C26 1.342(8) . ?
N4 C25 1.349(8) . ?
N5 C38 1.340(9) . ?
N5 C39 1.346(9) . ?
N5 Cu3 1.997(5) 4_566 ?
N6 C32 1.337(9) . ?
N6 C33 1.351(9) . ?
N6 Cu1 2.021(5) 2_646 ?
C1 C2 1.509(8) . ?
C2 C3 1.394(9) . ?
C2 C6 1.403(9) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.397(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(9) . ?
C7 Gd2 2.830(6) 3_667 ?
C8 C9 1.513(9) . ?
C9 C10 1.380(9) . ?
C9 C13 1.398(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.507(9) . ?
C15 C16 1.517(9) . ?
C16 C17 1.379(9) . ?
C16 C20 1.392(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.507(9) . ?
C22 C23 1.515(9) . ?
C23 C24 1.392(9) . ?
C23 C27 1.396(9) . ?
C24 C25 1.387(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.393(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.512(8) . ?
C29 C30 1.517(9) . ?
C30 C34 1.390(10) . ?
C30 C31 1.391(10) . ?
C31 C32 1.384(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(9) . ?
C35 Gd1 2.829(7) 2_546 ?
C36 C37 1.501(9) . ?
C37 C38 1.398(9) . ?
C37 C41 1.402(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.518(8) . ?
O37 H37A 0.8553 . ?
O37 H37B 0.8549 . ?
O38 H38B 0.8501 . ?
O38 H38C 0.8497 . ?
O39 H39B 0.8508 . ?
O39 H39C 0.8502 . ?
O40 H40A 0.9598 . ?
O40 H40C 0.9601 . ?
O41 H41A 0.9599 . ?
O41 H41C 0.9598 . ?
O44 H44D 0.9599 . ?
O44A H44D 1.3454 . ?
O45 H45A 0.9598 . ?
O45 H45B 0.9598 . ?
O45 H45F 0.6817 . ?
O45A H45A 1.2478 . ?
O45A H45B 0.8798 . ?
O45A H45C 0.9597 . ?
O45A H45F 0.9601 . ?
O46 H46A 0.9597 . ?
O46 H46C 0.9601 . ?
O48 H48A 0.9599 . ?
O48 H48B 0.9599 . ?
O49 H49C 0.9602 . ?
O49 H49E 0.9600 . ?
O49 H49D 1.1098 . ?
O49A H49D 0.9599 . ?
O49A H49A 0.9600 . ?
O50 H50A 0.9599 . ?
O50 H50C 0.9601 . ?
O51 H51D 0.9599 . ?
O51A H51D 1.2951 . ?
O53 H53A 0.9598 . ?
O53 H53C 0.9599 . ?
O55 H55D 0.9600 . ?
O56 H56A 0.9600 . ?
O56 H56C 0.9600 . ?
O57 H57A 0.9602 . ?
O57 H57B 0.9601 . ?
O59 H59A 0.9601 . ?
O59 H59B 0.9600 . ?
O60 H60B 0.9599 . ?
O60A H60H 0.9602 . ?
O60A H60E 0.9599 . ?
O61 H61A 0.9600 . ?
O61 H61B 0.9599 . ?
O62 H62A 0.9600 . ?
O62 H62C 0.9600 . ?
O62A H57B 1.1854 . ?
O62A H62C 1.0542 . ?
O64 H64A 0.9598 . ?
O65 H65B 0.9599 . ?
O65 H65C 0.9604 . ?
O68 H68A 0.9602 . ?
O68 H68B 0.9601 . ?
O69 H69A 0.9601 . ?
O69 H69B 0.9599 . ?

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
O28 Gd1 O30 139.9(2) . . ?
O28 Gd1 O27 69.2(2) . . ?
O30 Gd1 O27 143.20(18) . . ?
O28 Gd1 O20 76.9(3) . 2_556 ?
O30 Gd1 O20 122.17(18) . 2_556 ?
O27 Gd1 O20 79.56(18) . 2_556 ?
O28 Gd1 O29 70.2(2) . . ?
O30 Gd1 O29 76.28(19) . . ?
O27 Gd1 O29 138.88(17) . . ?
O20 Gd1 O29 85.51(19) 2_556 . ?
O28 Gd1 O26 75.1(3) . . ?
O30 Gd1 O26 77.0(2) . . ?
O27 Gd1 O26 97.3(2) . . ?
O20 Gd1 O26 151.0(2) 2_556 . ?
O29 Gd1 O26 78.11(19) . . ?
O28 Gd1 O6 120.8(3) . . ?
O30 Gd1 O6 72.59(18) . . ?
O27 Gd1 O6 71.70(18) . . ?
O20 Gd1 O6 135.51(17) 2_556 . ?
O29 Gd1 O6 137.77(18) . . ?
O26 Gd1 O6 67.69(17) . . ?
O28 Gd1 O5 139.3(2) . . ?
O30 Gd1 O5 80.12(18) . . ?
O27 Gd1 O5 71.39(16) . . ?
O20 Gd1 O5 86.59(17) 2_556 . ?
O29 Gd1 O5 145.88(16) . . ?
O26 Gd1 O5 119.99(17) . . ?
O6 Gd1 O5 52.61(15) . . ?
O28 Gd1 O19 119.1(3) . 2_556 ?
O30 Gd1 O19 69.70(17) . 2_556 ?
O27 Gd1 O19 122.02(18) . 2_556 ?
O20 Gd1 O19 52.51(15) 2_556 2_556 ?
O29 Gd1 O19 74.06(18) . 2_556 ?
O26 Gd1 O19 140.59(19) . 2_556 ?
O6 Gd1 O19 118.99(16) . 2_556 ?
O5 Gd1 O19 74.83(15) . 2_556 ?
O28 Gd1 C35 97.7(3) . 2_556 ?
O30 Gd1 C35 95.75(19) . 2_556 ?
O27 Gd1 C35 102.1(2) . 2_556 ?
O20 Gd1 C35 26.43(18) 2_556 2_556 ?
O29 Gd1 C35 77.34(19) . 2_556 ?
O26 Gd1 C35 155.41(19) . 2_556 ?
O6 Gd1 C35 133.10(17) . 2_556 ?
O5 Gd1 C35 80.94(16) . 2_556 ?
O19 Gd1 C35 26.15(17) 2_556 2_556 ?
O28 Gd1 C8 135.1(2) . . ?
O30 Gd1 C8 74.65(19) . . ?
O27 Gd1 C8 69.43(17) . . ?
O20 Gd1 C8 111.57(19) 2_556 . ?
O29 Gd1 C8 150.88(18) . . ?
O26 Gd1 C8 93.68(19) . . ?
O6 Gd1 C8 26.15(17) . . ?
O5 Gd1 C8 26.46(17) . . ?
O19 Gd1 C8 97.22(17) 2_556 . ?
C35 Gd1 C8 107.19(19) 2_556 . ?
O28 Gd1 H26A 56.5(5) . . ?
O30 Gd1 H26A 95.3(6) . . ?
O27 Gd1 H26A 86.1(14) . . ?
O20 Gd1 H26A 133.3(6) 2_556 . ?
O29 Gd1 H26A 76.8(17) . . ?
O26 Gd1 H26A 19.1(3) . . ?
O6 Gd1 H26A 78.4(13) . . ?
O5 Gd1 H26A 130.1(15) . . ?
O19 Gd1 H26A 149.6(16) 2_556 . ?
C35 Gd1 H26A 148.5(13) 2_556 . ?
C8 Gd1 H26A 104.2(14) . . ?
O28 Gd1 H28A 19.4(9) . . ?
O30 Gd1 H28A 144(3) . . ?
O27 Gd1 H28A 72(3) . . ?
O20 Gd1 H28A 58.0(13) 2_556 . ?
O29 Gd1 H28A 67(3) . . ?
O26 Gd1 H28A 93.4(15) . . ?
O6 Gd1 H28A 136.3(18) . . ?
O5 Gd1 H28A 133(3) . . ?
O19 Gd1 H28A 100.8(10) 2_556 . ?
C35 Gd1 H28A 78.4(8) 2_556 . ?
C8 Gd1 H28A 142(3) . . ?
H26A Gd1 H28A 75.3(14) . . ?
O16 Gd2 O32 77.50(19) . . ?
O16 Gd2 O4 140.29(16) . 3_667 ?
O32 Gd2 O4 100.08(17) . 3_667 ?
O16 Gd2 O34 82.09(19) . . ?
O32 Gd2 O34 144.62(19) . . ?
O4 Gd2 O34 77.92(16) 3_667 . ?
O16 Gd2 O33 95.42(17) . . ?
O32 Gd2 O33 70.20(18) . . ?
O4 Gd2 O33 121.43(16) 3_667 . ?
O34 Gd2 O33 140.97(18) . . ?
O16 Gd2 O35 73.48(17) . . ?
O32 Gd2 O35 72.63(19) . . ?
O4 Gd2 O35 68.19(17) 3_667 . ?
O34 Gd2 O35 74.01(19) . . ?
O33 Gd2 O35 142.70(19) . . ?
O16 Gd2 O21 73.22(17) . . ?
O32 Gd2 O21 126.73(17) . . ?
O4 Gd2 O21 130.45(16) 3_667 . ?
O34 Gd2 O21 72.58(18) . . ?
O33 Gd2 O21 69.48(17) . . ?
O35 Gd2 O21 135.28(19) . . ?
O16 Gd2 O22 124.33(16) . . ?
O32 Gd2 O22 143.04(17) . . ?
O4 Gd2 O22 81.17(15) 3_667 . ?
O34 Gd2 O22 72.13(17) . . ?
O33 Gd2 O22 77.70(16) . . ?
O35 Gd2 O22 138.12(16) . . ?
O21 Gd2 O22 52.40(15) . . ?
O16 Gd2 O3 151.20(17) . 3_667 ?
O32 Gd2 O3 74.25(18) . 3_667 ?
O4 Gd2 O3 52.43(14) 3_667 3_667 ?
O34 Gd2 O3 125.10(17) . 3_667 ?
O33 Gd2 O3 69.88(16) . 3_667 ?
O35 Gd2 O3 102.83(17) . 3_667 ?
O21 Gd2 O3 120.57(16) . 3_667 ?
O22 Gd2 O3 77.93(15) . 3_667 ?
O16 Gd2 C7 154.06(18) . 3_667 ?
O32 Gd2 C7 84.65(18) . 3_667 ?
O4 Gd2 C7 26.40(16) 3_667 3_667 ?
O34 Gd2 C7 102.90(18) . 3_667 ?
O33 Gd2 C7 96.06(18) . 3_667 ?
O35 Gd2 C7 83.36(19) . 3_667 ?
O21 Gd2 C7 132.69(17) . 3_667 ?
O22 Gd2 C7 80.92(16) . 3_667 ?
O3 Gd2 C7 26.27(16) 3_667 3_667 ?
O16 Gd2 C36 99.03(18) . . ?
O32 Gd2 C36 140.82(18) . . ?
O4 Gd2 C36 106.02(17) 3_667 . ?
O34 Gd2 C36 70.64(18) . . ?
O33 Gd2 C36 71.35(18) . . ?
O35 Gd2 C36 144.57(19) . . ?
O21 Gd2 C36 26.33(17) . . ?
O22 Gd2 C36 26.07(17) . . ?
O3 Gd2 C36 99.29(17) 3_667 . ?
C7 Gd2 C36 106.67(19) 3_667 . ?
O11 Cu1 O2 176.1(2) 1_655 . ?
O11 Cu1 N2 92.2(2) 1_655 . ?
O2 Cu1 N2 88.48(19) . . ?
O11 Cu1 N6 89.7(2) 1_655 2_656 ?
O2 Cu1 N6 89.5(2) . 2_656 ?
N2 Cu1 N6 177.2(2) . 2_656 ?
O11 Cu1 O31 89.6(2) 1_655 . ?
O2 Cu1 O31 94.3(2) . . ?
N2 Cu1 O31 91.2(2) . . ?
N6 Cu1 O31 91.0(2) 2_656 . ?
N4 Cu2 N3 170.3(2) . . ?
N4 Cu2 O8 87.59(19) . . ?
N3 Cu2 O8 93.54(19) . . ?
N4 Cu2 O24 91.27(19) . 4_565 ?
N3 Cu2 O24 86.73(19) . 4_565 ?
O8 Cu2 O24 174.70(19) . 4_565 ?
N4 Cu2 O25 96.8(2) . . ?
N3 Cu2 O25 92.8(2) . . ?
O8 Cu2 O25 90.7(2) . . ?
O24 Cu2 O25 94.6(2) 4_565 . ?
O13 Cu3 O17 166.7(2) . . ?
O13 Cu3 N5 90.7(2) . 4_665 ?
O17 Cu3 N5 88.1(2) . 4_665 ?
O13 Cu3 N1 90.81(19) . 2_546 ?
O17 Cu3 N1 90.47(19) . 2_546 ?
N5 Cu3 N1 178.5(2) 4_665 2_546 ?
O13 Cu3 O36A 82.4(6) . . ?
O17 Cu3 O36A 110.8(6) . . ?
N5 Cu3 O36A 86.2(5) 4_665 . ?
N1 Cu3 O36A 93.6(4) 2_546 . ?
O13 Cu3 O36 103.7(3) . . ?
O17 Cu3 O36 89.6(3) . . ?
N5 Cu3 O36 92.7(3) 4_665 . ?
N1 Cu3 O36 86.7(2) 2_546 . ?
O36A Cu3 O36 22.3(5) . . ?
C1 O2 Cu1 117.9(4) . . ?
C7 O3 Gd2 89.8(4) . 3_667 ?
C7 O4 Gd2 94.4(4) . 3_667 ?
C8 O5 Gd1 91.6(4) . . ?
C8 O6 Gd1 93.1(4) . . ?
C14 O8 Cu2 109.5(4) . . ?
C21 O11 Cu1 113.9(5) . 1_455 ?
C22 O13 Cu3 119.3(4) . . ?
C28 O16 Gd2 140.7(4) . . ?
C29 O17 Cu3 121.6(4) . . ?
C35 O19 Gd1 90.1(4) . 2_546 ?
C35 O20 Gd1 95.4(4) . 2_546 ?
C36 O21 Gd2 92.9(4) . . ?
C36 O22 Gd2 92.5(4) . . ?
C42 O24 Cu2 112.0(4) . 4_666 ?
Cu2 O25 H25A 106(4) . . ?
Cu2 O25 H25B 136(4) . . ?
H25A O25 H25B 116(2) . . ?
Gd1 O26 H26A 91.4(9) . . ?
Gd1 O26 H26B 113(7) . . ?
H26A O26 H26B 117(2) . . ?
Gd1 O27 H27A 128(5) . . ?
Gd1 O27 H27B 108(5) . . ?
H27A O27 H27B 116(2) . . ?
Gd1 O28 H28A 91(8) . . ?
Gd1 O28 H28B 137(8) . . ?
H28A O28 H28B 116(2) . . ?
Gd1 O29 H29A 119(4) . . ?
Gd1 O29 H29B 122(4) . . ?
H29A O29 H29B 117(2) . . ?
Gd1 O30 H30A 119(5) . . ?
Gd1 O30 H30B 125(4) . . ?
H30A O30 H30B 117(2) . . ?
Cu1 O31 H31A 82(10) . . ?
Cu1 O31 H31B 122(7) . . ?
H31A O31 H31B 152(10) . . ?
Gd2 O32 H32A 117(5) . . ?
Gd2 O32 H32B 116(5) . . ?
H32A O32 H32B 117(2) . . ?
Gd2 O33 H33A 106(5) . . ?
Gd2 O33 H33B 128(5) . . ?
H33A O33 H33B 116(2) . . ?
Gd2 O34 H34A 120(5) . . ?
Gd2 O34 H34B 122(5) . . ?
H34A O34 H34B 118(2) . . ?
Gd2 O35 H35A 145(5) . . ?
Gd2 O35 H35B 95(5) . . ?
H35A O35 H35B 119(2) . . ?
Cu3 O36 H45C 122.7 . . ?
C5 N1 C4 117.6(5) . . ?
C5 N1 Cu3 117.8(4) . 2_556 ?
C4 N1 Cu3 124.6(4) . 2_556 ?
C11 N2 C10 118.3(5) . . ?
C11 N2 Cu1 125.8(4) . . ?
C10 N2 Cu1 115.7(4) . . ?
C18 N3 C17 117.9(5) . . ?
C18 N3 Cu2 122.7(4) . . ?
C17 N3 Cu2 118.9(4) . . ?
C26 N4 C25 118.1(5) . . ?
C26 N4 Cu2 119.9(4) . . ?
C25 N4 Cu2 121.3(4) . . ?
C38 N5 C39 118.5(6) . . ?
C38 N5 Cu3 117.1(4) . 4_566 ?
C39 N5 Cu3 124.0(5) . 4_566 ?
C32 N6 C33 117.2(6) . . ?
C32 N6 Cu1 124.2(5) . 2_646 ?
C33 N6 Cu1 118.6(4) . 2_646 ?
O1 C1 O2 124.8(6) . . ?
O1 C1 C2 120.3(6) . . ?
O2 C1 C2 114.7(6) . . ?
C3 C2 C6 117.9(6) . . ?
C3 C2 C1 118.9(6) . . ?
C6 C2 C1 123.2(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N1 C4 C3 121.9(6) . . ?
N1 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N1 C5 C6 124.0(6) . . ?
N1 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C2 117.9(6) . . ?
C5 C6 C7 118.4(6) . . ?
C2 C6 C7 123.6(5) . . ?
O3 C7 O4 122.3(6) . . ?
O3 C7 C6 119.8(6) . . ?
O4 C7 C6 117.9(5) . . ?
O3 C7 Gd2 63.9(3) . 3_667 ?
O4 C7 Gd2 59.2(3) . 3_667 ?
C6 C7 Gd2 169.8(4) . 3_667 ?
O6 C8 O5 122.7(6) . . ?
O6 C8 C9 118.6(6) . . ?
O5 C8 C9 118.6(6) . . ?
O6 C8 Gd1 60.7(3) . . ?
O5 C8 Gd1 62.0(3) . . ?
C9 C8 Gd1 176.7(4) . . ?
C10 C9 C13 119.8(6) . . ?
C10 C9 C8 117.4(6) . . ?
C13 C9 C8 122.8(6) . . ?
N2 C10 C9 122.3(6) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C12 122.8(6) . . ?
N2 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C9 C13 C12 117.3(6) . . ?
C9 C13 C14 119.9(5) . . ?
C12 C13 C14 122.5(6) . . ?
O7 C14 O8 125.0(6) . . ?
O7 C14 C13 116.5(6) . . ?
O8 C14 C13 118.5(6) . . ?
O10 C15 O9 125.6(6) . . ?
O10 C15 C16 117.1(6) . . ?
O9 C15 C16 117.2(6) . . ?
C17 C16 C20 118.6(6) . . ?
C17 C16 C15 118.8(6) . . ?
C20 C16 C15 122.5(6) . . ?
N3 C17 C16 123.2(6) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N3 C18 C19 122.4(6) . . ?
N3 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C16 117.6(6) . . ?
C19 C20 C21 119.6(6) . . ?
C16 C20 C21 122.7(6) . . ?
O12 C21 O11 123.9(6) . . ?
O12 C21 C20 120.5(7) . . ?
O11 C21 C20 115.5(7) . . ?
O14 C22 O13 125.6(6) . . ?
O14 C22 C23 116.7(6) . . ?
O13 C22 C23 117.4(6) . . ?
C24 C23 C27 118.2(6) . . ?
C24 C23 C22 118.4(6) . . ?
C27 C23 C22 123.3(6) . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N4 C25 C24 122.6(6) . . ?
N4 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N4 C26 C27 122.8(6) . . ?
N4 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C23 119.0(6) . . ?
C26 C27 C28 118.4(6) . . ?
C23 C27 C28 122.5(6) . . ?
O15 C28 O16 126.6(6) . . ?
O15 C28 C27 117.5(6) . . ?
O16 C28 C27 115.8(5) . . ?
O18 C29 O17 125.6(6) . . ?
O18 C29 C30 117.7(6) . . ?
O17 C29 C30 116.6(6) . . ?
C34 C30 C31 117.2(6) . . ?
C34 C30 C29 123.4(6) . . ?
C31 C30 C29 119.3(6) . . ?
C32 C31 C30 120.3(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N6 C32 C31 122.4(6) . . ?
N6 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N6 C33 C34 123.6(6) . . ?
N6 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C30 119.2(6) . . ?
C33 C34 C35 118.2(6) . . ?
C30 C34 C35 122.6(6) . . ?
O19 C35 O20 121.8(6) . . ?
O19 C35 C34 120.5(6) . . ?
O20 C35 C34 117.8(6) . . ?
O19 C35 Gd1 63.8(4) . 2_546 ?
O20 C35 Gd1 58.2(3) . 2_546 ?
C34 C35 Gd1 173.8(5) . 2_546 ?
O22 C36 O21 122.2(6) . . ?
O22 C36 C37 119.1(6) . . ?
O21 C36 C37 118.6(6) . . ?
O22 C36 Gd2 61.4(3) . . ?
O21 C36 Gd2 60.8(3) . . ?
C37 C36 Gd2 175.1(4) . . ?
C38 C37 C41 118.0(6) . . ?
C38 C37 C36 118.8(6) . . ?
C41 C37 C36 123.1(6) . . ?
N5 C38 C37 122.8(6) . . ?
N5 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N5 C39 C40 122.6(7) . . ?
N5 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 119.2(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C37 118.9(6) . . ?
C40 C41 C42 121.5(6) . . ?
C37 C41 C42 119.3(6) . . ?
O23 C42 O24 124.8(6) . . ?
O23 C42 C41 118.1(6) . . ?
O24 C42 C41 117.1(6) . . ?
H37A O37 H37B 115.4 . . ?
H38B O38 H38C 116.9 . . ?
H39B O39 H39C 117.0 . . ?
H40A O40 H40C 109.5 . . ?
H41A O41 H41C 109.5 . . ?
H45A O45 H45B 109.5 . . ?
H45A O45 H45F 85.3 . . ?
H45B O45 H45F 35.1 . . ?
H45A O45A H45B 93.3 . . ?
H45A O45A H45C 61.0 . . ?
H45B O45A H45C 142.6 . . ?
H45A O45A H45F 59.9 . . ?
H45B O45A H45F 35.2 . . ?
H45C O45A H45F 109.5 . . ?
H46A O46 H46C 109.5 . . ?
H48A O48 H48B 109.5 . . ?
H49C O49 H49E 109.5 . . ?
H49C O49 H49D 130.4 . . ?
H49E O49 H49D 118.6 . . ?
H49D O49A H49A 109.5 . . ?
H50A O50 H50C 109.5 . . ?
H53A O53 H53C 109.5 . . ?
H56A O56 H56C 109.5 . . ?
H57A O57 H57B 109.5 . . ?
H59A O59 H59B 109.5 . . ?
H60H O60A H60E 109.5 . . ?
H61A O61 H61B 109.5 . . ?
H62A O62 H62C 109.5 . . ?
H57B O62A H62C 98.5 . . ?
H65B O65 H65C 109.5 . . ?
H68A O68 H68B 109.4 . . ?
H69A O69 H69B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Cu1 O2 C1 -41(3) 1_655 . . . ?
N2 Cu1 O2 C1 59.1(4) . . . . ?
N6 Cu1 O2 C1 -118.9(4) 2_656 . . . ?
O31 Cu1 O2 C1 150.1(4) . . . . ?
O28 Gd1 O5 C8 95.9(5) . . . . ?
O30 Gd1 O5 C8 -75.3(4) . . . . ?
O27 Gd1 O5 C8 81.0(4) . . . . ?
O20 Gd1 O5 C8 161.2(4) 2_556 . . . ?
O29 Gd1 O5 C8 -122.0(4) . . . . ?
O26 Gd1 O5 C8 -6.7(4) . . . . ?
O6 Gd1 O5 C8 0.2(3) . . . . ?
O19 Gd1 O5 C8 -146.8(4) 2_556 . . . ?
C35 Gd1 O5 C8 -172.9(4) 2_556 . . . ?
O28 Gd1 O6 C8 -131.2(4) . . . . ?
O30 Gd1 O6 C8 90.5(4) . . . . ?
O27 Gd1 O6 C8 -80.4(4) . . . . ?
O20 Gd1 O6 C8 -28.0(5) 2_556 . . . ?
O29 Gd1 O6 C8 134.9(4) . . . . ?
O26 Gd1 O6 C8 173.3(5) . . . . ?
O5 Gd1 O6 C8 -0.2(4) . . . . ?
O19 Gd1 O6 C8 36.6(4) 2_556 . . . ?
C35 Gd1 O6 C8 9.1(5) 2_556 . . . ?
N4 Cu2 O8 C14 73.8(4) . . . . ?
N3 Cu2 O8 C14 -96.6(4) . . . . ?
O24 Cu2 O8 C14 -4(2) 4_565 . . . ?
O25 Cu2 O8 C14 170.5(4) . . . . ?
O17 Cu3 O13 C22 -30.8(10) . . . . ?
N5 Cu3 O13 C22 -115.7(5) 4_665 . . . ?
N1 Cu3 O13 C22 64.6(5) 2_546 . . . ?
O36A Cu3 O13 C22 158.2(6) . . . . ?
O36 Cu3 O13 C22 151.4(5) . . . . ?
O32 Gd2 O16 C28 50.2(7) . . . . ?
O4 Gd2 O16 C28 -40.6(8) 3_667 . . . ?
O34 Gd2 O16 C28 -100.7(7) . . . . ?
O33 Gd2 O16 C28 118.5(7) . . . . ?
O35 Gd2 O16 C28 -25.1(7) . . . . ?
O21 Gd2 O16 C28 -174.8(7) . . . . ?
O22 Gd2 O16 C28 -162.7(7) . . . . ?
O3 Gd2 O16 C28 61.5(8) 3_667 . . . ?
C7 Gd2 O16 C28 2.6(10) 3_667 . . . ?
C36 Gd2 O16 C28 -169.6(7) . . . . ?
O13 Cu3 O17 C29 -28.4(10) . . . . ?
N5 Cu3 O17 C29 56.8(5) 4_665 . . . ?
N1 Cu3 O17 C29 -123.9(5) 2_546 . . . ?
O36A Cu3 O17 C29 142.0(6) . . . . ?
O36 Cu3 O17 C29 149.4(5) . . . . ?
O16 Gd2 O21 C36 168.2(4) . . . . ?
O32 Gd2 O21 C36 -132.3(4) . . . . ?
O4 Gd2 O21 C36 25.2(5) 3_667 . . . ?
O34 Gd2 O21 C36 81.4(4) . . . . ?
O33 Gd2 O21 C36 -89.2(4) . . . . ?
O35 Gd2 O21 C36 124.8(4) . . . . ?
O22 Gd2 O21 C36 0.9(3) . . . . ?
O3 Gd2 O21 C36 -39.6(4) 3_667 . . . ?
C7 Gd2 O21 C36 -10.3(5) 3_667 . . . ?
O16 Gd2 O22 C36 -15.6(4) . . . . ?
O32 Gd2 O22 C36 102.6(4) . . . . ?
O4 Gd2 O22 C36 -162.4(4) 3_667 . . . ?
O34 Gd2 O22 C36 -82.3(4) . . . . ?
O33 Gd2 O22 C36 72.6(4) . . . . ?
O35 Gd2 O22 C36 -119.8(4) . . . . ?
O21 Gd2 O22 C36 -0.9(3) . . . . ?
O3 Gd2 O22 C36 144.3(4) 3_667 . . . ?
C7 Gd2 O22 C36 170.9(4) 3_667 . . . ?
O11 Cu1 N2 C11 50.1(6) 1_655 . . . ?
O2 Cu1 N2 C11 -126.0(6) . . . . ?
N6 Cu1 N2 C11 -81(5) 2_656 . . . ?
O31 Cu1 N2 C11 139.7(6) . . . . ?
O11 Cu1 N2 C10 -134.8(5) 1_655 . . . ?
O2 Cu1 N2 C10 49.0(5) . . . . ?
N6 Cu1 N2 C10 94(5) 2_656 . . . ?
O31 Cu1 N2 C10 -45.2(5) . . . . ?
N4 Cu2 N3 C18 -44.0(15) . . . . ?
O8 Cu2 N3 C18 52.4(5) . . . . ?
O24 Cu2 N3 C18 -122.3(5) 4_565 . . . ?
O25 Cu2 N3 C18 143.3(5) . . . . ?
N4 Cu2 N3 C17 127.4(12) . . . . ?
O8 Cu2 N3 C17 -136.1(5) . . . . ?
O24 Cu2 N3 C17 49.2(5) 4_565 . . . ?
O25 Cu2 N3 C17 -45.3(5) . . . . ?
N3 Cu2 N4 C26 147.6(11) . . . . ?
O8 Cu2 N4 C26 50.6(5) . . . . ?
O24 Cu2 N4 C26 -134.6(5) 4_565 . . . ?
O25 Cu2 N4 C26 -39.8(5) . . . . ?
N3 Cu2 N4 C25 -23.0(15) . . . . ?
O8 Cu2 N4 C25 -120.0(5) . . . . ?
O24 Cu2 N4 C25 54.8(5) 4_565 . . . ?
O25 Cu2 N4 C25 149.6(5) . . . . ?
Cu1 O2 C1 O1 12.1(8) . . . . ?
Cu1 O2 C1 C2 -162.6(4) . . . . ?
O1 C1 C2 C3 -93.4(8) . . . . ?
O2 C1 C2 C3 81.6(8) . . . . ?
O1 C1 C2 C6 84.4(8) . . . . ?
O2 C1 C2 C6 -100.6(7) . . . . ?
C6 C2 C3 C4 2.7(10) . . . . ?
C1 C2 C3 C4 -179.5(6) . . . . ?
C5 N1 C4 C3 0.5(10) . . . . ?
Cu3 N1 C4 C3 -178.2(5) 2_556 . . . ?
C2 C3 C4 N1 -2.7(11) . . . . ?
C4 N1 C5 C6 1.7(10) . . . . ?
Cu3 N1 C5 C6 -179.4(5) 2_556 . . . ?
N1 C5 C6 C2 -1.7(10) . . . . ?
N1 C5 C6 C7 176.9(6) . . . . ?
C3 C2 C6 C5 -0.6(9) . . . . ?
C1 C2 C6 C5 -178.3(6) . . . . ?
C3 C2 C6 C7 -179.1(6) . . . . ?
C1 C2 C6 C7 3.1(10) . . . . ?
Gd2 O3 C7 O4 10.7(6) 3_667 . . . ?
Gd2 O3 C7 C6 -169.2(5) 3_667 . . . ?
Gd2 O4 C7 O3 -11.1(7) 3_667 . . . ?
Gd2 O4 C7 C6 168.7(5) 3_667 . . . ?
C5 C6 C7 O3 179.2(6) . . . . ?
C2 C6 C7 O3 -2.3(10) . . . . ?
C5 C6 C7 O4 -0.7(9) . . . . ?
C2 C6 C7 O4 177.8(6) . . . . ?
C5 C6 C7 Gd2 70(3) . . . 3_667 ?
C2 C6 C7 Gd2 -111(2) . . . 3_667 ?
Gd1 O6 C8 O5 0.4(7) . . . . ?
Gd1 O6 C8 C9 -176.3(5) . . . . ?
Gd1 O5 C8 O6 -0.4(7) . . . . ?
Gd1 O5 C8 C9 176.3(5) . . . . ?
O28 Gd1 C8 O6 66.3(5) . . . . ?
O30 Gd1 C8 O6 -81.7(4) . . . . ?
O27 Gd1 C8 O6 90.2(4) . . . . ?
O20 Gd1 C8 O6 159.3(4) 2_556 . . . ?
O29 Gd1 C8 O6 -78.2(6) . . . . ?
O26 Gd1 C8 O6 -6.2(4) . . . . ?
O5 Gd1 C8 O6 179.6(6) . . . . ?
O19 Gd1 C8 O6 -148.3(4) 2_556 . . . ?
C35 Gd1 C8 O6 -173.0(4) 2_556 . . . ?
O28 Gd1 C8 O5 -113.2(5) . . . . ?
O30 Gd1 C8 O5 98.8(4) . . . . ?
O27 Gd1 C8 O5 -89.4(4) . . . . ?
O20 Gd1 C8 O5 -20.3(4) 2_556 . . . ?
O29 Gd1 C8 O5 102.2(5) . . . . ?
O26 Gd1 C8 O5 174.2(4) . . . . ?
O6 Gd1 C8 O5 -179.6(6) . . . . ?
O19 Gd1 C8 O5 32.2(4) 2_556 . . . ?
C35 Gd1 C8 O5 7.4(4) 2_556 . . . ?
O28 Gd1 C8 C9 145(8) . . . . ?
O30 Gd1 C8 C9 -3(8) . . . . ?
O27 Gd1 C8 C9 169(8) . . . . ?
O20 Gd1 C8 C9 -122(8) 2_556 . . . ?
O29 Gd1 C8 C9 1(8) . . . . ?
O26 Gd1 C8 C9 73(8) . . . . ?
O6 Gd1 C8 C9 79(8) . . . . ?
O5 Gd1 C8 C9 -102(8) . . . . ?
O19 Gd1 C8 C9 -69(8) 2_556 . . . ?
C35 Gd1 C8 C9 -94(8) 2_556 . . . ?
O6 C8 C9 C10 58.0(8) . . . . ?
O5 C8 C9 C10 -118.9(7) . . . . ?
Gd1 C8 C9 C10 -19(9) . . . . ?
O6 C8 C9 C13 -122.5(7) . . . . ?
O5 C8 C9 C13 60.7(9) . . . . ?
Gd1 C8 C9 C13 160(8) . . . . ?
C11 N2 C10 C9 0.6(9) . . . . ?
Cu1 N2 C10 C9 -174.9(5) . . . . ?
C13 C9 C10 N2 -2.4(10) . . . . ?
C8 C9 C10 N2 177.1(6) . . . . ?
C10 N2 C11 C12 0.2(10) . . . . ?
Cu1 N2 C11 C12 175.2(5) . . . . ?
N2 C11 C12 C13 0.8(11) . . . . ?
C10 C9 C13 C12 3.3(9) . . . . ?
C8 C9 C13 C12 -176.2(6) . . . . ?
C10 C9 C13 C14 -171.0(6) . . . . ?
C8 C9 C13 C14 9.5(9) . . . . ?
C11 C12 C13 C9 -2.5(10) . . . . ?
C11 C12 C13 C14 171.6(6) . . . . ?
Cu2 O8 C14 O7 9.6(7) . . . . ?
Cu2 O8 C14 C13 -166.7(4) . . . . ?
C9 C13 C14 O7 36.1(8) . . . . ?
C12 C13 C14 O7 -137.9(7) . . . . ?
C9 C13 C14 O8 -147.3(6) . . . . ?
C12 C13 C14 O8 38.7(9) . . . . ?
O10 C15 C16 C17 -138.6(7) . . . . ?
O9 C15 C16 C17 37.5(10) . . . . ?
O10 C15 C16 C20 38.0(10) . . . . ?
O9 C15 C16 C20 -145.8(7) . . . . ?
C18 N3 C17 C16 1.6(10) . . . . ?
Cu2 N3 C17 C16 -170.2(5) . . . . ?
C20 C16 C17 N3 -0.9(10) . . . . ?
C15 C16 C17 N3 175.8(6) . . . . ?
C17 N3 C18 C19 -2.2(11) . . . . ?
Cu2 N3 C18 C19 169.3(6) . . . . ?
N3 C18 C19 C20 2.1(13) . . . . ?
C18 C19 C20 C16 -1.3(12) . . . . ?
C18 C19 C20 C21 176.6(8) . . . . ?
C17 C16 C20 C19 0.7(10) . . . . ?
C15 C16 C20 C19 -175.9(7) . . . . ?
C17 C16 C20 C21 -177.1(7) . . . . ?
C15 C16 C20 C21 6.2(11) . . . . ?
Cu1 O11 C21 O12 14.2(9) 1_455 . . . ?
Cu1 O11 C21 C20 -162.6(4) 1_455 . . . ?
C19 C20 C21 O12 -116.7(9) . . . . ?
C16 C20 C21 O12 61.1(10) . . . . ?
C19 C20 C21 O11 60.2(9) . . . . ?
C16 C20 C21 O11 -122.0(7) . . . . ?
Cu3 O13 C22 O14 9.5(9) . . . . ?
Cu3 O13 C22 C23 -163.5(4) . . . . ?
O14 C22 C23 C24 -105.2(8) . . . . ?
O13 C22 C23 C24 68.4(8) . . . . ?
O14 C22 C23 C27 70.2(9) . . . . ?
O13 C22 C23 C27 -116.2(7) . . . . ?
C27 C23 C24 C25 -0.1(10) . . . . ?
C22 C23 C24 C25 175.5(6) . . . . ?
C26 N4 C25 C24 0.2(10) . . . . ?
Cu2 N4 C25 C24 171.0(5) . . . . ?
C23 C24 C25 N4 0.0(11) . . . . ?
C25 N4 C26 C27 -0.3(9) . . . . ?
Cu2 N4 C26 C27 -171.2(5) . . . . ?
N4 C26 C27 C23 0.2(10) . . . . ?
N4 C26 C27 C28 177.9(6) . . . . ?
C24 C23 C27 C26 0.0(10) . . . . ?
C22 C23 C27 C26 -175.4(6) . . . . ?
C24 C23 C27 C28 -177.6(6) . . . . ?
C22 C23 C27 C28 7.0(10) . . . . ?
Gd2 O16 C28 O15 25.9(12) . . . . ?
Gd2 O16 C28 C27 -151.1(5) . . . . ?
C26 C27 C28 O15 -153.3(7) . . . . ?
C23 C27 C28 O15 24.3(10) . . . . ?
C26 C27 C28 O16 23.9(9) . . . . ?
C23 C27 C28 O16 -158.4(7) . . . . ?
Cu3 O17 C29 O18 11.8(9) . . . . ?
Cu3 O17 C29 C30 -163.9(4) . . . . ?
O18 C29 C30 C34 80.3(9) . . . . ?
O17 C29 C30 C34 -103.6(8) . . . . ?
O18 C29 C30 C31 -95.8(8) . . . . ?
O17 C29 C30 C31 80.3(8) . . . . ?
C34 C30 C31 C32 -0.4(11) . . . . ?
C29 C30 C31 C32 176.0(7) . . . . ?
C33 N6 C32 C31 -0.7(11) . . . . ?
Cu1 N6 C32 C31 -179.1(6) 2_646 . . . ?
C30 C31 C32 N6 -0.5(12) . . . . ?
C32 N6 C33 C34 2.8(10) . . . . ?
Cu1 N6 C33 C34 -178.7(5) 2_646 . . . ?
N6 C33 C34 C30 -3.7(11) . . . . ?
N6 C33 C34 C35 175.4(6) . . . . ?
C31 C30 C34 C33 2.3(10) . . . . ?
C29 C30 C34 C33 -173.9(7) . . . . ?
C31 C30 C34 C35 -176.7(6) . . . . ?
C29 C30 C34 C35 7.1(11) . . . . ?
Gd1 O19 C35 O20 5.4(7) 2_546 . . . ?
Gd1 O19 C35 C34 -174.9(5) 2_546 . . . ?
Gd1 O20 C35 O19 -5.6(7) 2_546 . . . ?
Gd1 O20 C35 C34 174.6(5) 2_546 . . . ?
C33 C34 C35 O19 -174.8(6) . . . . ?
C30 C34 C35 O19 4.2(10) . . . . ?
C33 C34 C35 O20 4.9(10) . . . . ?
C30 C34 C35 O20 -176.1(7) . . . . ?
C33 C34 C35 Gd1 53(4) . . . 2_546 ?
C30 C34 C35 Gd1 -128(4) . . . 2_546 ?
Gd2 O22 C36 O21 1.6(6) . . . . ?
Gd2 O22 C36 C37 -174.4(5) . . . . ?
Gd2 O21 C36 O22 -1.6(6) . . . . ?
Gd2 O21 C36 C37 174.4(5) . . . . ?
O16 Gd2 C36 O22 167.0(3) . . . . ?
O32 Gd2 C36 O22 -111.7(4) . . . . ?
O4 Gd2 C36 O22 18.1(4) 3_667 . . . ?
O34 Gd2 C36 O22 88.8(4) . . . . ?
O33 Gd2 C36 O22 -100.3(4) . . . . ?
O35 Gd2 C36 O22 92.9(4) . . . . ?
O21 Gd2 C36 O22 178.5(6) . . . . ?
O3 Gd2 C36 O22 -35.3(4) 3_667 . . . ?
C7 Gd2 C36 O22 -9.4(4) 3_667 . . . ?
O16 Gd2 C36 O21 -11.5(4) . . . . ?
O32 Gd2 C36 O21 69.8(5) . . . . ?
O4 Gd2 C36 O21 -160.3(4) 3_667 . . . ?
O34 Gd2 C36 O21 -89.7(4) . . . . ?
O33 Gd2 C36 O21 81.3(4) . . . . ?
O35 Gd2 C36 O21 -85.6(5) . . . . ?
O22 Gd2 C36 O21 -178.5(6) . . . . ?
O3 Gd2 C36 O21 146.2(4) 3_667 . . . ?
C7 Gd2 C36 O21 172.1(4) 3_667 . . . ?
O16 Gd2 C36 C37 -95(6) . . . . ?
O32 Gd2 C36 C37 -14(6) . . . . ?
O4 Gd2 C36 C37 116(6) 3_667 . . . ?
O34 Gd2 C36 C37 -174(6) . . . . ?
O33 Gd2 C36 C37 -3(6) . . . . ?
O35 Gd2 C36 C37 -169(5) . . . . ?
O21 Gd2 C36 C37 -84(6) . . . . ?
O22 Gd2 C36 C37 98(6) . . . . ?
O3 Gd2 C36 C37 62(6) 3_667 . . . ?
C7 Gd2 C36 C37 88(6) 3_667 . . . ?
O22 C36 C37 C38 120.1(7) . . . . ?
O21 C36 C37 C38 -56.0(9) . . . . ?
Gd2 C36 C37 C38 25(6) . . . . ?
O22 C36 C37 C41 -56.3(9) . . . . ?
O21 C36 C37 C41 127.6(7) . . . . ?
Gd2 C36 C37 C41 -151(5) . . . . ?
C39 N5 C38 C37 -0.8(10) . . . . ?
Cu3 N5 C38 C37 171.7(5) 4_566 . . . ?
C41 C37 C38 N5 1.5(10) . . . . ?
C36 C37 C38 N5 -175.1(6) . . . . ?
C38 N5 C39 C40 -0.6(10) . . . . ?
Cu3 N5 C39 C40 -172.5(5) 4_566 . . . ?
N5 C39 C40 C41 1.2(11) . . . . ?
C39 C40 C41 C37 -0.5(10) . . . . ?
C39 C40 C41 C42 -174.3(6) . . . . ?
C38 C37 C41 C40 -0.8(9) . . . . ?
C36 C37 C41 C40 175.7(6) . . . . ?
C38 C37 C41 C42 173.2(6) . . . . ?
C36 C37 C41 C42 -10.4(9) . . . . ?
Cu2 O24 C42 O23 -13.8(8) 4_666 . . . ?
Cu2 O24 C42 C41 164.4(4) 4_666 . . . ?
C40 C41 C42 O23 136.8(7) . . . . ?
C37 C41 C42 O23 -37.0(8) . . . . ?
C40 C41 C42 O24 -41.6(9) . . . . ?
C37 C41 C42 O24 144.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.209


# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor        O28    -   H28B
RESPONSE: The relevant guest water molecule is disorder.
PROBLEM: D-H Without Acceptor        O31    -   H31B  
RESPONSE: The relevant guest water molecule is disorder.
;
# end Validation Reply Form 
####################################################################### 
# 
# 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-Ho
_database_code_depnum_ccdc_archive 'CCDC 1029466'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H124 Cu4 Ho4 N8 O84'
_chemical_formula_weight         3263.59

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.792(2)
_cell_length_b                   13.889(3)
_cell_length_c                   19.739(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                90.00
_cell_volume                     2905.1(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8724
_cell_measurement_theta_min      1.9218
_cell_measurement_theta_max      28.1199

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_T_max  0.5539
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23098
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5383
_reflns_number_gt                4575
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
Details about restraints were list as follows. 
isor 0.01 o21  o23
DFIX 0.85 0.01 O5 H5B O5 H5C
dfix 0.80 0.01 o18 h18b
DFIX 1.6 0.01 H5B H5C
DFIX 0.85 0.01 O14 H14B O14 H14A 
;

_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)+(0.0775P)²+48.6076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     385
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.042
_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
Cu1 Cu 0.24238(7) 0.06994(5) 0.21499(4) 0.01574(18) Uani 1 1 d . . .
Ho1 Ho 0.15432(3) 0.56839(2) 0.057145(14) 0.01480(8) Uani 1 1 d . . .
N1 N 0.3549(5) -0.0438(4) 0.2108(3) 0.0176(13) Uani 1 1 d . . .
N2 N 0.1322(5) 0.1830(4) 0.2238(3) 0.0181(13) Uani 1 1 d . . .
O1 O 0.2649(5) -0.2744(4) 0.0684(3) 0.0301(14) Uani 1 1 d . . .
O2 O 0.2855(5) -0.3663(3) 0.1611(3) 0.0253(13) Uani 1 1 d . . .
O3 O 0.6131(5) -0.3405(4) 0.2792(3) 0.0273(13) Uani 1 1 d . . .
O4 O 0.5843(6) -0.3400(5) 0.1637(3) 0.0480(18) Uani 1 1 d . . .
O5 O 0.2003(5) 0.0843(5) 0.0967(3) 0.059(2) Uani 1 1 d D . .
H5C H 0.2434(9) 0.0399(11) 0.0827(14) 0.071 Uiso 1 1 d D . .
H5B H 0.1248(9) 0.0983(19) 0.099(2) 0.071 Uiso 1 1 d D . .
O6 O -0.1923(5) 0.4409(5) 0.1746(3) 0.0397(16) Uani 1 1 d . . .
O7 O -0.0992(4) 0.4798(3) 0.2808(3) 0.0214(11) Uani 1 1 d . . .
O8 O 0.0578(5) 0.5091(3) 0.1510(3) 0.0225(12) Uani 1 1 d . . .
O9 O 0.2121(4) 0.4236(3) 0.1230(3) 0.0227(12) Uani 1 1 d . . .
O10 O -0.0801(5) 0.5609(4) 0.0179(3) 0.0263(13) Uani 1 1 d . . .
O11 O 0.0007(5) 0.6912(4) 0.0698(3) 0.0290(13) Uani 1 1 d . . .
O13 O 0.1354(5) 0.6351(4) -0.0532(3) 0.0300(14) Uani 1 1 d . . .
H13A H 0.2120 0.6241 -0.0701 0.045 Uiso 1 1 d R . .
H13C H 0.0661 0.6053 -0.0836 0.045 Uiso 1 1 d R . .
O14 O 0.3523(5) 0.5294(4) 0.0324(3) 0.0322(14) Uani 1 1 d D . .
H14A H 0.4004 0.4946 0.0705 0.048 Uiso 1 1 d RD . .
H14B H 0.3960 0.5875 0.0251 0.048 Uiso 1 1 d RD . .
O15 O 0.4402(6) -0.0876(6) 0.4142(3) 0.057(2) Uani 1 1 d . . .
H15C H 0.3914 -0.1405 0.3921 0.086 Uiso 1 1 d R . .
H15B H 0.3904 -0.0300 0.4078 0.086 Uiso 1 1 d R . .
O16 O 0.4938(9) -0.2824(7) 0.3934(5) 0.082(3) Uani 1 1 d . . .
H16D H 0.5323 -0.3014 0.3555 0.098 Uiso 1 1 d R . .
H16A H 0.5368 -0.3129 0.4349 0.123 Uiso 1 1 d R . .
O17 O 0.2925(12) 0.6023(9) 0.3069(5) 0.108(4) Uani 1 1 d . . .
H17B H 0.2918 0.6684 0.3208 0.162 Uiso 1 1 d R . .
H17C H 0.3484 0.5947 0.2748 0.162 Uiso 1 1 d R . .
O18 O 0.5003(15) 0.6835(15) 0.5347(7) 0.252(7) Uani 1 1 d . . .
H18C H 0.5678 0.6406 0.5535 0.378 Uiso 1 1 d R . .
H18A H 0.4737 0.7183 0.5715 0.378 Uiso 1 1 d R . .
O19 O 0.319(2) 0.971(2) 0.0129(9) 0.202(11) Uani 0.75 1 d P . .
H19B H 0.4012 0.9794 0.0019 0.304 Uiso 0.75 1 d PR . .
H19D H 0.2681 0.9321 -0.0216 0.304 Uiso 0.75 1 d PR . .
O20 O 0.244(5) 0.448(2) 0.3833(14) 0.46(3) Uani 0.75 1 d P . .
H20A H 0.2015 0.5048 0.3948 0.683 Uiso 0.75 1 d PR . .
H20D H 0.3173 0.4658 0.3657 0.683 Uiso 0.75 1 d PR . .
O21 O 0.951(3) 0.898(2) 0.0899(15) 0.220(7) Uani 0.75 1 d PU . .
H21D H 0.9498 0.8830 0.1373 0.330 Uiso 0.75 1 d PR . .
H21A H 1.0255 0.8712 0.0774 0.330 Uiso 0.75 1 d PR . .
O22 O 0.141(3) 0.8270(11) 0.9230(11) 0.348(17) Uani 1 1 d . . .
H22D H 0.1408 0.8176 0.8748 0.418 Uiso 1 1 d R . .
H22B H 0.0749 0.7894 0.9362 0.522 Uiso 1 1 d R . .
O23 O 0.016(3) 0.8738(19) 0.0042(15) 0.203(7) Uani 0.75 1 d PU . .
H23C H 0.0687 0.8551 0.0469 0.304 Uiso 0.75 1 d PR . .
H23A H -0.0510 0.9145 0.0136 0.304 Uiso 0.75 1 d PR . .
C1 C 0.4672(6) -0.0532(5) 0.2529(4) 0.0227(17) Uani 1 1 d . . .
H1A H 0.5000 -0.0010 0.2800 0.027 Uiso 1 1 calc R . .
C2 C 0.5364(6) -0.1377(5) 0.2576(4) 0.0231(17) Uani 1 1 d . . .
H2A H 0.6142 -0.1411 0.2873 0.028 Uiso 1 1 calc R . .
C3 C 0.4904(6) -0.2174(5) 0.2181(4) 0.0206(16) Uani 1 1 d . . .
C4 C 0.3723(6) -0.2075(5) 0.1741(3) 0.0172(15) Uani 1 1 d . . .
C5 C 0.3096(6) -0.1197(5) 0.1709(3) 0.0192(16) Uani 1 1 d . . .
H5A H 0.2335 -0.1129 0.1401 0.023 Uiso 1 1 calc R . .
C6 C 0.5675(7) -0.3066(5) 0.2183(4) 0.0243(17) Uani 1 1 d . . .
C7 C 0.3065(6) -0.2876(5) 0.1309(3) 0.0188(15) Uani 1 1 d . . .
C8 C 0.0392(6) 0.1841(5) 0.2610(4) 0.0240(17) Uani 1 1 d . . .
H8A H 0.0265 0.1298 0.2863 0.029 Uiso 1 1 calc R . .
C9 C -0.0388(7) 0.2647(5) 0.2626(4) 0.0289(18) Uani 1 1 d . . .
H9A H -0.1042 0.2626 0.2872 0.035 Uiso 1 1 calc R . .
C10 C -0.0172(6) 0.3478(5) 0.2270(3) 0.0197(16) Uani 1 1 d . . .
C11 C 0.0836(6) 0.3483(5) 0.1923(3) 0.0180(15) Uani 1 1 d . . .
C12 C 0.1514(6) 0.2632(5) 0.1900(3) 0.0175(15) Uani 1 1 d . . .
H12B H 0.2138 0.2624 0.1632 0.021 Uiso 1 1 calc R . .
C13 C -0.1099(6) 0.4309(5) 0.2259(4) 0.0196(16) Uani 1 1 d . . .
C14 C 0.1193(7) 0.4325(6) 0.1521(3) 0.0232(17) Uani 1 1 d . . .
C15 C -0.0968(7) 0.6445(5) 0.0404(4) 0.0264(18) Uani 1 1 d . . .
C16 C -0.2244(9) 0.6854(7) 0.0354(6) 0.060(3) Uani 1 1 d . . .
H16B H -0.2711 0.6772 -0.0107 0.091 Uiso 1 1 calc R . .
H16C H -0.2179 0.7528 0.0464 0.091 Uiso 1 1 calc R . .
H16E H -0.2671 0.6529 0.0673 0.091 Uiso 1 1 calc R . .


_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
Cu1 O3 1.981(5) 2_655 ?
Cu1 N2 1.997(5) . ?
Cu1 O7 2.002(5) 2_545 ?
Cu1 N1 2.004(6) . ?
Cu1 O5 2.301(7) . ?
Ho1 O13 2.340(5) . ?
Ho1 O14 2.344(5) . ?
Ho1 O10 2.369(5) 3_565 ?
Ho1 O9 2.412(5) . ?
Ho1 O11 2.425(5) . ?
Ho1 O8 2.435(5) . ?
Ho1 O2 2.437(5) 1_565 ?
Ho1 O1 2.478(5) 1_565 ?
Ho1 O10 2.504(5) . ?
Ho1 C14 2.737(7) . ?
Ho1 C7 2.813(7) 1_565 ?
Ho1 C15 2.869(8) . ?
N1 C1 1.339(9) . ?
N1 C5 1.351(8) . ?
N2 C12 1.334(9) . ?
N2 C8 1.352(9) . ?
O1 C7 1.244(8) . ?
O1 Ho1 2.478(5) 1_545 ?
O2 C7 1.284(9) . ?
O2 Ho1 2.437(5) 1_545 ?
O3 C6 1.299(9) . ?
O3 Cu1 1.981(5) 2_645 ?
O4 C6 1.218(10) . ?
O5 H5C 0.850(9) . ?
O5 H5B 0.848(8) . ?
O6 C13 1.222(9) . ?
O7 C13 1.266(8) . ?
O7 Cu1 2.002(5) 2 ?
O8 C14 1.252(9) . ?
O9 C14 1.251(9) . ?
O10 C15 1.268(9) . ?
O10 Ho1 2.369(5) 3_565 ?
O11 C15 1.278(9) . ?
O13 H13A 0.9600 . ?
O13 H13C 0.9596 . ?
O14 H14A 0.9608 . ?
O14 H14B 0.9595 . ?
O15 H15C 0.9598 . ?
O15 H15B 0.9601 . ?
O16 H16D 0.9600 . ?
O16 H16A 0.9600 . ?
O17 H17B 0.9598 . ?
O17 H17C 0.9601 . ?
O18 H18C 0.9599 . ?
O18 H18A 0.9602 . ?
O19 H19B 0.9601 . ?
O19 H19D 0.9601 . ?
O20 H20A 0.9601 . ?
O20 H20D 0.9600 . ?
O21 H21D 0.9597 . ?
O21 H21A 0.9601 . ?
O22 H22D 0.9599 . ?
O22 H22B 0.9600 . ?
O23 H23C 0.9599 . ?
O23 H23A 0.9600 . ?
C1 C2 1.385(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.390(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.406(9) . ?
C3 C6 1.492(10) . ?
C4 C5 1.390(9) . ?
C4 C7 1.498(9) . ?
C5 H5A 0.9300 . ?
C7 Ho1 2.813(7) 1_545 ?
C8 C9 1.404(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.390(10) . ?
C10 C13 1.525(10) . ?
C11 C12 1.396(9) . ?
C11 C14 1.503(10) . ?
C12 H12B 0.9300 . ?
C15 C16 1.475(12) . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 N2 88.6(2) 2_655 . ?
O3 Cu1 O7 174.4(2) 2_655 2_545 ?
N2 Cu1 O7 90.7(2) . 2_545 ?
O3 Cu1 N1 91.2(2) 2_655 . ?
N2 Cu1 N1 177.4(2) . . ?
O7 Cu1 N1 89.3(2) 2_545 . ?
O3 Cu1 O5 90.4(2) 2_655 . ?
N2 Cu1 O5 90.8(2) . . ?
O7 Cu1 O5 95.2(2) 2_545 . ?
N1 Cu1 O5 91.8(2) . . ?
O13 Ho1 O14 79.6(2) . . ?
O13 Ho1 O10 76.04(18) . 3_565 ?
O14 Ho1 O10 84.74(19) . 3_565 ?
O13 Ho1 O9 143.14(18) . . ?
O14 Ho1 O9 76.54(18) . . ?
O10 Ho1 O9 74.17(17) 3_565 . ?
O13 Ho1 O11 82.89(19) . . ?
O14 Ho1 O11 148.45(19) . . ?
O10 Ho1 O11 116.16(17) 3_565 . ?
O9 Ho1 O11 130.04(18) . . ?
O13 Ho1 O8 150.20(18) . . ?
O14 Ho1 O8 128.25(18) . . ?
O10 Ho1 O8 94.39(17) 3_565 . ?
O9 Ho1 O8 53.97(16) . . ?
O11 Ho1 O8 76.13(17) . . ?
O13 Ho1 O2 124.80(18) . 1_565 ?
O14 Ho1 O2 81.62(19) . 1_565 ?
O10 Ho1 O2 151.95(17) 3_565 1_565 ?
O9 Ho1 O2 78.86(16) . 1_565 ?
O11 Ho1 O2 87.20(17) . 1_565 ?
O8 Ho1 O2 75.48(17) . 1_565 ?
O13 Ho1 O1 71.96(18) . 1_565 ?
O14 Ho1 O1 77.3(2) . 1_565 ?
O10 Ho1 O1 145.51(18) 3_565 1_565 ?
O9 Ho1 O1 127.97(17) . 1_565 ?
O11 Ho1 O1 72.43(18) . 1_565 ?
O8 Ho1 O1 119.87(17) . 1_565 ?
O2 Ho1 O1 53.35(17) 1_565 1_565 ?
O13 Ho1 O10 79.81(19) . . ?
O14 Ho1 O10 146.45(18) . . ?
O10 Ho1 O10 64.7(2) 3_565 . ?
O9 Ho1 O10 105.99(17) . . ?
O11 Ho1 O10 52.43(16) . . ?
O8 Ho1 O10 70.66(17) . . ?
O2 Ho1 O10 131.92(18) 1_565 . ?
O1 Ho1 O10 120.37(17) 1_565 . ?
O13 Ho1 C14 155.75(19) . . ?
O14 Ho1 C14 103.5(2) . . ?
O10 Ho1 C14 80.3(2) 3_565 . ?
O9 Ho1 C14 27.2(2) . . ?
O11 Ho1 C14 103.2(2) . . ?
O8 Ho1 C14 27.23(19) . . ?
O2 Ho1 C14 79.25(18) 1_565 . ?
O1 Ho1 C14 132.29(19) 1_565 . ?
O10 Ho1 C14 85.48(19) . . ?
O13 Ho1 C7 98.05(19) . 1_565 ?
O14 Ho1 C7 78.83(19) . 1_565 ?
O10 Ho1 C7 163.33(19) 3_565 1_565 ?
O9 Ho1 C7 104.34(18) . 1_565 ?
O11 Ho1 C7 77.88(18) . 1_565 ?
O8 Ho1 C7 97.95(18) . 1_565 ?
O2 Ho1 C7 27.13(18) 1_565 1_565 ?
O1 Ho1 C7 26.24(18) 1_565 1_565 ?
O10 Ho1 C7 130.26(18) . 1_565 ?
C14 Ho1 C7 106.2(2) . 1_565 ?
O13 Ho1 C15 80.4(2) . . ?
O14 Ho1 C15 160.0(2) . . ?
O10 Ho1 C15 90.40(19) 3_565 . ?
O9 Ho1 C15 120.8(2) . . ?
O11 Ho1 C15 26.26(19) . . ?
O8 Ho1 C15 71.43(19) . . ?
O2 Ho1 C15 110.22(19) 1_565 . ?
O1 Ho1 C15 96.6(2) 1_565 . ?
O10 Ho1 C15 26.18(19) . . ?
C14 Ho1 C15 94.8(2) . . ?
C7 Ho1 C15 104.1(2) 1_565 . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Cu1 122.4(5) . . ?
C5 N1 Cu1 118.9(4) . . ?
C12 N2 C8 117.6(6) . . ?
C12 N2 Cu1 117.5(5) . . ?
C8 N2 Cu1 124.9(5) . . ?
C7 O1 Ho1 92.1(4) . 1_545 ?
C7 O2 Ho1 93.0(4) . 1_545 ?
C6 O3 Cu1 116.0(5) . 2_645 ?
Cu1 O5 H5C 105(2) . . ?
Cu1 O5 H5B 88(3) . . ?
H5C O5 H5B 140.9(18) . . ?
C13 O7 Cu1 115.2(4) . 2 ?
C14 O8 Ho1 89.9(4) . . ?
C14 O9 Ho1 91.0(4) . . ?
C15 O10 Ho1 149.3(5) . 3_565 ?
C15 O10 Ho1 93.2(4) . . ?
Ho1 O10 Ho1 115.3(2) 3_565 . ?
C15 O11 Ho1 96.7(4) . . ?
Ho1 O13 H13A 109.3 . . ?
Ho1 O13 H13C 109.4 . . ?
H13A O13 H13C 109.5 . . ?
Ho1 O14 H14A 109.3 . . ?
Ho1 O14 H14B 109.3 . . ?
H14A O14 H14B 109.5 . . ?
H15C O15 H15B 109.5 . . ?
H16D O16 H16A 109.5 . . ?
H17B O17 H17C 109.5 . . ?
H18C O18 H18A 109.5 . . ?
H19B O19 H19D 109.5 . . ?
H20A O20 H20D 109.5 . . ?
H21D O21 H21A 109.5 . . ?
H22D O22 H22B 109.5 . . ?
H23C O23 H23A 109.5 . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 C6 121.3(6) . . ?
C4 C3 C6 121.6(6) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 C7 116.8(6) . . ?
C3 C4 C7 123.7(6) . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
O4 C6 O3 125.9(7) . . ?
O4 C6 C3 119.4(7) . . ?
O3 C6 C3 114.7(6) . . ?
O1 C7 O2 121.5(6) . . ?
O1 C7 C4 119.9(6) . . ?
O2 C7 C4 118.3(6) . . ?
O1 C7 Ho1 61.7(4) . 1_545 ?
O2 C7 Ho1 59.9(3) . 1_545 ?
C4 C7 Ho1 172.4(5) . 1_545 ?
N2 C8 C9 122.1(7) . . ?
N2 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C11 C10 C9 118.3(6) . . ?
C11 C10 C13 124.1(6) . . ?
C9 C10 C13 117.5(6) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 124.5(6) . . ?
C12 C11 C14 116.9(6) . . ?
N2 C12 C11 123.9(6) . . ?
N2 C12 H12B 118.0 . . ?
C11 C12 H12B 118.0 . . ?
O6 C13 O7 125.6(7) . . ?
O6 C13 C10 118.1(6) . . ?
O7 C13 C10 116.2(6) . . ?
O9 C14 O8 122.9(7) . . ?
O9 C14 C11 118.2(6) . . ?
O8 C14 C11 118.8(6) . . ?
O9 C14 Ho1 61.8(4) . . ?
O8 C14 Ho1 62.8(4) . . ?
C11 C14 Ho1 168.6(5) . . ?
O10 C15 O11 117.7(7) . . ?
O10 C15 C16 121.5(7) . . ?
O11 C15 C16 120.8(7) . . ?
O10 C15 Ho1 60.6(4) . . ?
O11 C15 Ho1 57.1(4) . . ?
C16 C15 Ho1 177.1(6) . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16E 109.5 . . ?
H16B C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.212
####################################################################### 
# 
# 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-Tb
_database_code_depnum_ccdc_archive 'CCDC 1029467'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H180 Cu6 N12 O113 Tb4'
_chemical_formula_weight         4303.42

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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.934(3)
_cell_length_b                   30.722(6)
_cell_length_c                   20.494(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                90.00
_cell_volume                     8672(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    26160
_cell_measurement_theta_min      1.4785
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4332
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            87730
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15307
_reflns_number_gt                13780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
Details about restraints were list as follows: 
dfix 2.60 0.01 gd1 h26a
dfix 0.85 0.01 o25 h25a o25 h25b o26 h26a o26 h26b o27 h27a o27 h27b
dfix 0.85 0.01 o28 h28a o28 h28b o29 h29a o29 h29b o30 h30a o30 h30b
dfix 0.85 0.01 o32 h32a o32 h32b o33 h33a o33 h33b o34 h34a o34 h34b
dfix 0.85 0.01 o35 h35a o35 h35b o31 h31a 
dfix 1.45 0.01 h25a h25b h26a h26b h27a h27b h28a h28b h29a h29b h31a h31b
dfix 1.45 0.01 h30a h30b h32a h32b h33a h33b h34a h34b h35a h35b
ISOR 0.01 C22
ISOR 0.005 O37 > O69 
;

_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)+(0.0850P)²+133.6225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15307
_refine_ls_number_parameters     1246
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.040
_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 0.03898(2) 0.310330(12) 0.895550(16) 0.01539(11) Uani 1 1 d . . .
Tb2 Tb 0.02372(2) 0.050700(11) 0.874760(16) 0.01265(11) Uani 1 1 d . . .
Cu1 Cu 0.50473(6) 0.34232(3) 0.74205(4) 0.01041(18) Uani 1 1 d . . .
Cu2 Cu -0.02659(6) 0.18444(3) 0.61174(4) 0.00996(18) Uani 1 1 d . . .
Cu3 Cu -0.50838(6) 0.02191(3) 0.72003(4) 0.01365(19) Uani 1 1 d . . .
O1 O 0.5238(6) 0.3241(3) 0.8479(4) 0.066(3) Uani 1 1 d DU . .
H1A H 0.5204 0.2979 0.8322 0.079 Uiso 1 1 d RD . .
H1B H 0.5794 0.3312 0.8677 0.079 Uiso 1 1 d RD . .
O2 O -0.1220(4) 0.31916(16) 0.8329(2) 0.0154(10) Uani 1 1 d . . .
O3 O -0.0377(3) 0.38001(17) 0.8457(3) 0.0179(11) Uani 1 1 d . . .
O4 O -0.0813(3) 0.47132(15) 0.7677(3) 0.0143(10) Uani 1 1 d . . .
O5 O -0.0986(4) 0.47205(18) 0.8732(3) 0.0253(13) Uani 1 1 d . . .
O6 O 0.0820(4) 0.30887(16) 0.7822(2) 0.0146(10) Uani 1 1 d . . .
O7 O 0.1916(4) 0.2825(2) 0.8610(3) 0.0254(13) Uani 1 1 d . . .
O8 O 0.0914(4) 0.21636(16) 0.7311(3) 0.0190(11) Uani 1 1 d . . .
O9 O 0.0723(3) 0.23319(16) 0.6240(3) 0.0161(11) Uani 1 1 d . . .
O10 O 0.2870(4) 0.1537(2) 0.4859(3) 0.0363(16) Uani 1 1 d . . .
O11 O 0.4032(4) 0.1437(2) 0.5718(3) 0.0291(14) Uani 1 1 d . . .
O12 O 0.3990(3) 0.07074(17) 0.7013(3) 0.0202(12) Uani 1 1 d . . .
O13 O 0.3688(4) 0.0459(2) 0.5991(3) 0.0347(15) Uani 1 1 d U . .
O14 O -0.3793(4) 0.2287(2) 0.4847(3) 0.0244(13) Uani 1 1 d . . .
O15 O -0.4695(4) 0.2499(2) 0.5604(3) 0.0251(13) Uani 1 1 d . . .
O16 O -0.4155(3) 0.29664(16) 0.7074(3) 0.0171(11) Uani 1 1 d . . .
O17 O -0.3899(4) 0.3367(2) 0.6208(3) 0.0282(13) Uani 1 1 d . . .
O18 O -0.1242(3) 0.13593(15) 0.6083(2) 0.0139(10) Uani 1 1 d . . .
O19 O -0.1000(4) 0.14582(17) 0.7174(3) 0.0198(11) Uani 1 1 d . . .
O20 O -0.0673(3) 0.05032(16) 0.7598(2) 0.0152(10) Uani 1 1 d . . .
O21 O -0.1410(4) 0.0784(2) 0.8375(3) 0.0245(13) Uani 1 1 d . . .
O22 O 0.1682(4) 0.04152(17) 0.8258(3) 0.0281(14) Uani 1 1 d . . .
O23 O 0.0789(4) -0.01734(17) 0.8219(3) 0.0214(12) Uani 1 1 d . . .
O24 O 0.0827(3) -0.10779(17) 0.7459(3) 0.0175(11) Uani 1 1 d . . .
O25 O 0.1605(4) -0.10910(18) 0.8491(3) 0.0223(12) Uani 1 1 d . . .
O26 O 0.0260(4) 0.3572(2) 0.9865(3) 0.0293(13) Uani 1 1 d DU . .
H26A H -0.015(5) 0.351(2) 1.011(4) 0.035 Uiso 1 1 d D . .
H26B H 0.033(6) 0.3840(8) 0.978(5) 0.035 Uiso 1 1 d D . .
O27 O 0.1599(4) 0.3678(2) 0.9010(3) 0.0263(13) Uani 1 1 d D . .
H27A H 0.138(5) 0.3924(15) 0.911(4) 0.032 Uiso 1 1 d D . .
H27B H 0.219(2) 0.362(2) 0.917(4) 0.032 Uiso 1 1 d D . .
O28 O 0.0061(4) 0.23746(19) 0.8508(3) 0.0288(13) Uani 1 1 d D . .
H28A H -0.030(6) 0.219(2) 0.867(4) 0.035 Uiso 1 1 d D . .
H28B H 0.020(7) 0.230(3) 0.812(4) 0.035 Uiso 1 1 d D . .
O29 O -0.0854(4) 0.2797(2) 0.9523(3) 0.0374(17) Uani 1 1 d . . .
O30 O -0.0466(5) 0.1866(2) 0.5018(3) 0.0273(13) Uani 1 1 d D . .
H30A H -0.062(7) 0.1613(10) 0.486(3) 0.033 Uiso 1 1 d D . .
H30B H -0.058(7) 0.2077(15) 0.475(3) 0.033 Uiso 1 1 d D . .
O31 O 0.0382(4) 0.12167(18) 0.8275(3) 0.0282(13) Uani 1 1 d D . .
H31B H -0.006(5) 0.131(3) 0.798(4) 0.034 Uiso 1 1 d D . .
O32 O -0.4755(5) 0.0427(2) 0.8282(3) 0.0364(15) Uani 1 1 d DU . .
H32A H -0.516(5) 0.063(2) 0.826(5) 0.044 Uiso 1 1 d D . .
H32B H -0.488(6) 0.0198(18) 0.849(5) 0.044 Uiso 1 1 d D . .
O33 O -0.0564(5) 0.0727(2) 0.9655(3) 0.0348(15) Uani 1 1 d D . .
H33A H -0.012(4) 0.091(2) 0.964(5) 0.042 Uiso 1 1 d D . .
H33B H -0.114(2) 0.081(3) 0.953(5) 0.042 Uiso 1 1 d D . .
O34 O -0.0865(4) -0.00799(18) 0.8848(3) 0.0275(13) Uani 1 1 d D . .
H34A H -0.072(5) -0.0347(9) 0.892(5) 0.033 Uiso 1 1 d D . .
H34B H -0.146(2) -0.001(2) 0.884(5) 0.033 Uiso 1 1 d D . .
O35 O 0.1061(4) 0.0073(2) 0.9634(3) 0.0296(14) Uani 1 1 d D . .
H35A H 0.1674(11) 0.009(3) 0.971(4) 0.036 Uiso 1 1 d D . .
H35B H 0.080(5) -0.011(2) 0.986(4) 0.036 Uiso 1 1 d D . .
O36 O 0.1390(6) 0.0951(3) 0.9435(4) 0.054(2) Uani 1 1 d DU . .
H36A H 0.190(5) 0.084(3) 0.932(7) 0.065 Uiso 1 1 d D . .
H36B H 0.142(7) 0.1209(16) 0.958(6) 0.065 Uiso 1 1 d D . .
N1 N -0.3789(4) 0.38112(19) 0.7637(3) 0.0109(11) Uani 1 1 d . . .
N2 N 0.3871(4) 0.30488(19) 0.7219(3) 0.0142(12) Uani 1 1 d . . .
N3 N 0.0857(4) 0.14374(19) 0.6174(3) 0.0133(12) Uani 1 1 d . . .
N4 N -0.1334(4) 0.22541(19) 0.6224(3) 0.0129(12) Uani 1 1 d . . .
N5 N -0.3977(4) 0.05806(19) 0.6977(3) 0.0149(12) Uani 1 1 d . . .
N6 N 0.3822(4) -0.0167(2) 0.7401(3) 0.0181(13) Uani 1 1 d . . .
C1 C -0.1161(5) 0.3601(2) 0.8296(3) 0.0133(14) Uani 1 1 d . . .
C2 C -0.2067(5) 0.3855(2) 0.8057(3) 0.0113(13) Uani 1 1 d . . .
C3 C -0.2096(5) 0.4308(2) 0.7985(3) 0.0150(15) Uani 1 1 d . . .
C4 C -0.2981(5) 0.4501(2) 0.7746(4) 0.0194(16) Uani 1 1 d . . .
H4 H -0.3022 0.4809 0.7700 0.023 Uiso 1 1 calc R . .
C5 C -0.3805(5) 0.4248(2) 0.7573(4) 0.0166(15) Uani 1 1 d . . .
H5 H -0.4399 0.4387 0.7404 0.020 Uiso 1 1 calc R . .
C6 C -0.2938(5) 0.3621(2) 0.7886(3) 0.0112(13) Uani 1 1 d . . .
H6 H -0.2926 0.3315 0.7950 0.013 Uiso 1 1 calc R . .
C7 C -0.1221(5) 0.4595(2) 0.8159(4) 0.0170(15) Uani 1 1 d . . .
C8 C 0.1641(5) 0.2919(2) 0.8016(4) 0.0152(15) Uani 1 1 d . . .
C9 C 0.2329(5) 0.2858(2) 0.7523(4) 0.0139(14) Uani 1 1 d . . .
C10 C 0.3230(5) 0.3059(2) 0.7651(4) 0.0156(15) Uani 1 1 d . . .
H10 H 0.3401 0.3210 0.8056 0.019 Uiso 1 1 calc R . .
C11 C 0.3634(5) 0.2824(2) 0.6656(4) 0.0174(15) Uani 1 1 d . . .
H11 H 0.4083 0.2815 0.6351 0.021 Uiso 1 1 calc R . .
C12 C 0.2759(5) 0.2603(2) 0.6502(4) 0.0174(15) Uani 1 1 d . . .
H12 H 0.2618 0.2443 0.6102 0.021 Uiso 1 1 calc R . .
C13 C 0.2093(5) 0.2618(2) 0.6944(4) 0.0134(14) Uani 1 1 d . . .
C14 C 0.1170(5) 0.2353(2) 0.6829(4) 0.0156(15) Uani 1 1 d . . .
C15 C 0.1015(5) 0.1125(3) 0.6625(4) 0.0216(17) Uani 1 1 d . . .
H15 H 0.0525 0.1063 0.6888 0.026 Uiso 1 1 calc R . .
C16 C 0.1867(6) 0.0887(3) 0.6726(5) 0.030(2) Uani 1 1 d . . .
H16 H 0.1957 0.0667 0.7055 0.036 Uiso 1 1 calc R . .
C17 C 0.2591(5) 0.0969(3) 0.6346(4) 0.0191(16) Uani 1 1 d . . .
C18 C 0.2419(5) 0.1293(2) 0.5868(3) 0.0129(14) Uani 1 1 d . . .
C19 C 0.1550(5) 0.1519(2) 0.5801(4) 0.0136(14) Uani 1 1 d . . .
H19 H 0.1439 0.1741 0.5477 0.016 Uiso 1 1 calc R . .
C20 C 0.3494(5) 0.0692(3) 0.6440(4) 0.0210(17) Uani 1 1 d U . .
C21 C 0.3166(5) 0.1429(3) 0.5443(4) 0.0187(16) Uani 1 1 d . . .
C22 C -0.1292(5) 0.2513(2) 0.6758(4) 0.0177(15) Uani 1 1 d . . .
H22 H -0.0701 0.2527 0.7056 0.021 Uiso 1 1 calc R . .
C23 C -0.2067(5) 0.2761(2) 0.6892(4) 0.0188(16) Uani 1 1 d . . .
H23 H -0.2007 0.2940 0.7274 0.023 Uiso 1 1 calc R . .
C24 C -0.2938(5) 0.2743(2) 0.6456(3) 0.0141(14) Uani 1 1 d . . .
C25 C -0.2986(5) 0.2476(2) 0.5903(3) 0.0119(14) Uani 1 1 d . . .
C26 C -0.2169(5) 0.2238(2) 0.5804(3) 0.0126(14) Uani 1 1 d . . .
H26 H -0.2206 0.2058 0.5425 0.015 Uiso 1 1 calc R . .
C27 C -0.3750(5) 0.3045(2) 0.6580(4) 0.0163(15) Uani 1 1 d . . .
C28 C -0.3902(5) 0.2417(2) 0.5414(3) 0.0138(14) Uani 1 1 d . . .
C29 C -0.1439(5) 0.1295(2) 0.6655(3) 0.0136(14) Uani 1 1 d U . .
C30 C -0.2306(5) 0.1016(2) 0.6722(4) 0.0134(14) Uani 1 1 d . . .
C31 C -0.3175(5) 0.1040(2) 0.6284(4) 0.0160(15) Uani 1 1 d . . .
H31 H -0.3208 0.1206 0.5891 0.019 Uiso 1 1 calc R . .
C32 C -0.3991(5) 0.0821(2) 0.6424(4) 0.0160(15) Uani 1 1 d . . .
H32 H -0.4577 0.0840 0.6121 0.019 Uiso 1 1 calc R . .
C33 C -0.3146(5) 0.0555(2) 0.7400(4) 0.0134(14) Uani 1 1 d . . .
H33 H -0.3139 0.0391 0.7794 0.016 Uiso 1 1 calc R . .
C34 C -0.2294(5) 0.0758(2) 0.7288(3) 0.0121(14) Uani 1 1 d . . .
C35 C -0.1396(5) 0.0685(2) 0.7782(4) 0.0128(14) Uani 1 1 d . . .
C36 C 0.1549(5) 0.0017(2) 0.8126(4) 0.0183(16) Uani 1 1 d . . .
C37 C 0.2325(5) -0.0226(2) 0.7841(4) 0.0169(15) Uani 1 1 d . . .
C38 C 0.3115(5) 0.0008(2) 0.7691(4) 0.0169(15) Uani 1 1 d . . .
H38 H 0.3157 0.0309 0.7801 0.020 Uiso 1 1 calc R . .
C39 C 0.3760(5) -0.0596(3) 0.7260(4) 0.0210(16) Uani 1 1 d U . .
H39 H 0.4253 -0.0727 0.7053 0.025 Uiso 1 1 calc R . .
C40 C 0.3007(6) -0.0850(2) 0.7406(4) 0.0230(17) Uani 1 1 d . . .
H40 H 0.2990 -0.1152 0.7300 0.028 Uiso 1 1 calc R . .
C41 C 0.2274(5) -0.0669(2) 0.7705(4) 0.0183(16) Uani 1 1 d . . .
C42 C 0.1498(5) -0.0961(2) 0.7911(4) 0.0179(16) Uani 1 1 d . . .
O37 O 0.5056(4) 0.41077(17) 0.5954(3) 0.0212(11) Uani 1 1 d U . .
H37D H 0.5087 0.3964 0.6372 0.025 Uiso 1 1 d R . .
H37C H 0.4402 0.4100 0.5726 0.032 Uiso 1 1 d R . .
O38 O 0.0734(4) 0.4391(2) 0.9503(3) 0.0318(14) Uani 1 1 d U . .
H38D H 0.0155 0.4502 0.9242 0.038 Uiso 1 1 d R . .
H38A H 0.0813 0.4520 0.9934 0.048 Uiso 1 1 d R . .
O39 O 0.8209(6) 0.4944(3) 0.9821(3) 0.052(2) Uani 1 1 d U . .
H39A H 0.8356 0.4908 1.0291 0.077 Uiso 1 1 d R . .
H39C H 0.7879 0.5216 0.9722 0.077 Uiso 1 1 d R . .
O40 O 0.9835(5) 0.0206(3) 0.6391(4) 0.057(2) Uani 1 1 d U . .
H40B H 0.9411 0.0044 0.6066 0.086 Uiso 1 1 d R . .
H40C H 1.0364 0.0322 0.6195 0.086 Uiso 1 1 d R . .
O41 O 0.5084(7) 0.1935(3) 0.6726(4) 0.058(2) Uani 1 1 d U . .
H41B H 0.4751 0.1667 0.6603 0.086 Uiso 1 1 d R . .
H41C H 0.5334 0.2053 0.6351 0.086 Uiso 1 1 d R . .
O42 O 0.8530(7) 0.0391(3) 0.5280(4) 0.076(3) Uani 1 1 d U . .
H42C H 0.8763 0.0514 0.4903 0.114 Uiso 1 1 d R . .
O43 O 0.2017(7) 0.1651(3) 0.8250(5) 0.071(3) Uani 1 1 d U . .
H43D H 0.1633 0.1830 0.7926 0.085 Uiso 1 1 d R . .
H43B H 0.2265 0.1407 0.8036 0.107 Uiso 1 1 d R . .
O44 O 0.3510(6) 0.3903(3) 0.9499(4) 0.0056(17) Uani 0.50 1 d PU A 1
O44A O 0.3497(12) 0.3611(6) 0.9019(9) 0.062(4) Uani 0.50 1 d PU B 2
O45 O 0.0384(7) 0.9394(3) 0.6340(4) 0.064(2) Uani 1 1 d DU . .
H45B H 0.0990 0.9539 0.6485 0.077 Uiso 1 1 d R . .
C45' C 0.0205(16) 0.9307(7) 0.5652(6) 0.117(7) Uani 1 1 d DU . .
O46 O 0.6199(8) 0.3930(3) 0.9328(5) 0.018(2) Uani 0.50 1 d PU C 1
H46A H 0.6884 0.3975 0.9346 0.022 Uiso 0.50 1 d PR C 1
H46B H 0.5825 0.4174 0.9439 0.022 Uiso 0.50 1 d PR C 1
O46' O 0.5926(12) 0.3589(5) 0.9388(6) 0.059(4) Uani 0.50 1 d PDU D 2
H46C H 0.6501 0.3718 0.9266 0.088 Uiso 0.50 1 d PR D 2
H46D H 0.5406 0.3798 0.9326 0.088 Uiso 0.50 1 d PR D 2
O47 O 0.9960(9) 0.3512(4) 0.6671(6) 0.030(3) Uani 0.50 1 d PU . .
H47A H 1.0535 0.3454 0.6981 0.046 Uiso 0.50 1 d PR . .
H47B H 0.9923 0.3309 0.6311 0.046 Uiso 0.50 1 d PR . .
O48 O 0.0886(8) 0.0460(3) 0.5265(5) 0.021(2) Uani 0.50 1 d PU . .
O49 O 0.3672(8) 0.1296(4) 0.8047(6) 0.024(2) Uani 0.50 1 d PU E 1
O49' O 0.4026(18) 0.1463(8) 0.7655(13) 0.096(7) Uani 0.50 1 d PU F 2
H49D H 0.4223 0.1753 0.7790 0.115 Uiso 0.50 1 d PR F 2
O50 O 0.6206(9) 0.1256(4) 0.8571(6) 0.033(3) Uani 0.50 1 d PDU G 1
C50' C 0.5624(19) 0.1634(7) 0.8590(16) 0.079(8) Uani 0.50 1 d PDU G 1
O51 O 0.7415(8) 0.0833(5) 0.9530(5) 0.032(3) Uani 0.50 1 d PDU H 2
C51' C 0.6789(14) 0.0808(7) 0.8906(8) 0.047(5) Uani 0.50 1 d PDU H 2
O52 O 0.2477(10) 0.1104(4) 0.0668(6) 0.037(3) Uani 0.50 1 d PU . .
O53 O 0.3385(11) 0.0947(5) 0.9210(8) 0.049(4) Uani 0.50 1 d PU . .
H53D H 0.3031 0.1215 0.9140 0.058 Uiso 0.50 1 d PR . .
H53A H 0.3670 0.0878 0.8825 0.073 Uiso 0.50 1 d PR . .
O54 O 0.3675(9) 0.2453(4) 0.9181(7) 0.045(3) Uani 0.50 1 d PDU I 1
H54A H 0.3972 0.2406 0.8793 0.053 Uiso 0.50 1 d PR I 1
C54' C 0.2888(12) 0.2141(5) 0.9247(10) 0.040(5) Uani 0.50 1 d PDU I 1
O54' O 0.4661(15) 0.2526(6) 0.9122(10) 0.074(5) Uani 0.50 1 d PU J 2
O55 O 0.8797(11) 0.3275(5) 0.5341(9) 0.058(4) Uani 0.50 1 d PU . .
H55B H 0.8510 0.3091 0.4986 0.086 Uiso 0.50 1 d PR . .
H55C H 0.8837 0.3568 0.5181 0.086 Uiso 0.50 1 d PR . .
O56 O 0.1199(11) 0.2777(5) 0.5105(7) 0.047(4) Uani 0.50 1 d PDU . .
C56' C 0.0651(17) 0.3053(7) 0.5493(11) 0.060(6) Uani 0.50 1 d PDU . .
O57 O 0.4576(13) 0.2103(6) 0.8013(9) 0.065(5) Uani 0.50 1 d PU . .
H57A H 0.4597 0.1930 0.8406 0.097 Uiso 0.50 1 d PR . .
H57C H 0.5028 0.1988 0.7747 0.097 Uiso 0.50 1 d PR . .
O58 O 0.0639(16) 0.1710(6) 0.9717(9) 0.074(5) Uani 0.50 1 d PU K 1
O58A O -0.1222(19) 0.1600(8) 0.9427(14) 0.033(6) Uani 0.25 1 d PU L 2
O58B O -0.144(2) 0.1648(9) 0.8971(14) 0.042(6) Uani 0.25 1 d PU M 3
O59 O 0.8937(11) 0.4302(6) 0.6467(8) 0.063(4) Uani 0.50 1 d PU . .
H59A H 0.9385 0.4300 0.6872 0.094 Uiso 0.50 1 d PR . .
H59B H 0.9230 0.4163 0.6127 0.094 Uiso 0.50 1 d PR . .
O60 O 0.6827(14) 0.1769(6) 0.7633(8) 0.064(4) Uani 0.50 1 d PU . .
H60A H 0.7027 0.1580 0.8002 0.095 Uiso 0.50 1 d PR . .
H60B H 0.6353 0.1622 0.7320 0.095 Uiso 0.50 1 d PR . .
O61 O 0.7435(11) 0.9972(6) 0.9334(8) 0.062(4) Uani 0.50 1 d PDU . .
H61A H 0.6944 1.0138 0.9502 0.075 Uiso 0.50 1 d PR . .
C61' C 0.7214(14) 0.9824(7) 0.8668(8) 0.049(5) Uani 0.50 1 d PDU . .
O62 O 0.3276(12) 0.8832(6) 0.9335(9) 0.067(5) Uani 0.50 1 d PDU . .
H62A H 0.2680 0.8928 0.9469 0.080 Uiso 0.50 1 d PR . .
C62' C 0.3996(17) 0.9160(7) 0.9208(13) 0.060(6) Uani 0.50 1 d PDU . .
O63 O 0.7262(13) 0.2568(6) 0.8541(8) 0.064(5) Uani 0.50 1 d PDU N 1
C63' C 0.6555(13) 0.2319(6) 0.8123(9) 0.042(5) Uani 0.50 1 d PDU N 1
O64 O 0.8274(12) 0.1912(5) 0.8209(9) 0.057(4) Uani 0.50 1 d PDU O 2
H64B H 0.8519 0.1910 0.7796 0.068 Uiso 0.50 1 d PR O 2
C64' C 0.7788(14) 0.2308(5) 0.8405(10) 0.042(5) Uani 0.50 1 d PDU O 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O14 2.334(5) 4_666 ?
Tb1 O26 2.384(6) . ?
Tb1 O29 2.419(6) . ?
Tb1 O2 2.426(5) . ?
Tb1 O27 2.432(6) . ?
Tb1 O28 2.436(6) . ?
Tb1 O6 2.485(5) . ?
Tb1 O7 2.493(5) . ?
Tb1 O3 2.537(5) . ?
Tb1 C1 2.819(7) . ?
Tb1 C8 2.843(7) . ?
Tb2 O36 2.395(7) . ?
Tb2 O34 2.398(5) . ?
Tb2 O22 2.398(5) . ?
Tb2 O35 2.400(5) . ?
Tb2 O33 2.406(6) . ?
Tb2 O31 2.406(6) . ?
Tb2 O21 2.458(5) . ?
Tb2 O20 2.501(5) . ?
Tb2 O23 2.527(5) . ?
Tb2 C36 2.817(8) . ?
Tb2 C35 2.834(7) . ?
Tb2 H33A 2.33(11) . ?
Cu1 O16 1.987(5) 1_655 ?
Cu1 N2 1.994(6) . ?
Cu1 O24 1.996(5) 2_556 ?
Cu1 N1 2.007(6) 1_655 ?
Cu1 O1 2.216(7) . ?
Cu2 N4 1.986(6) . ?
Cu2 N3 1.992(6) . ?
Cu2 O18 2.011(5) . ?
Cu2 O9 2.025(5) . ?
Cu2 O30 2.229(6) . ?
Cu3 O12 1.978(5) 1_455 ?
Cu3 O4 1.986(5) 2_446 ?
Cu3 N5 2.009(6) . ?
Cu3 N6 2.022(6) 1_455 ?
Cu3 O32 2.285(7) . ?
O1 H1A 0.8650 . ?
O1 H1B 0.8470 . ?
O2 C1 1.263(9) . ?
O3 C1 1.251(9) . ?
O4 C7 1.266(9) . ?
O4 Cu3 1.986(5) 2_456 ?
O5 C7 1.232(9) . ?
O6 C8 1.265(9) . ?
O7 C8 1.253(9) . ?
O8 C14 1.243(9) . ?
O9 C14 1.273(9) . ?
O10 C21 1.252(9) . ?
O11 C21 1.251(9) . ?
O12 C20 1.271(10) . ?
O12 Cu3 1.978(5) 1_655 ?
O13 C20 1.228(10) . ?
O14 C28 1.258(9) . ?
O14 Tb1 2.334(5) 4_565 ?
O15 C28 1.253(9) . ?
O16 C27 1.255(10) . ?
O16 Cu1 1.987(5) 1_455 ?
O17 C27 1.246(10) . ?
O18 C29 1.259(9) . ?
O19 C29 1.249(9) . ?
O20 C35 1.258(9) . ?
O21 C35 1.256(9) . ?
O22 C36 1.260(10) . ?
O23 C36 1.250(9) . ?
O24 C42 1.265(9) . ?
O24 Cu1 1.996(5) 2_546 ?
O25 C42 1.241(10) . ?
O26 H26A 0.848(10) . ?
O26 H26B 0.850(10) . ?
O27 H27A 0.852(10) . ?
O27 H27B 0.852(10) . ?
O28 H28A 0.850(11) . ?
O28 H28B 0.88(7) . ?
O30 H30A 0.853(10) . ?
O30 H30B 0.851(10) . ?
O31 H31B 0.849(10) . ?
O32 H32A 0.848(10) . ?
O32 H32B 0.849(10) . ?
O33 H33A 0.851(11) . ?
O33 H33B 0.849(10) . ?
O34 H34A 0.851(10) . ?
O34 H34B 0.851(10) . ?
O35 H35A 0.848(11) . ?
O35 H35B 0.849(10) . ?
O36 H36A 0.850(10) . ?
O36 H36B 0.849(10) . ?
N1 C5 1.348(9) . ?
N1 C6 1.351(9) . ?
N1 Cu1 2.007(6) 1_455 ?
N2 C11 1.343(10) . ?
N2 C10 1.348(9) . ?
N3 C15 1.327(10) . ?
N3 C19 1.343(9) . ?
N4 C26 1.339(9) . ?
N4 C22 1.347(9) . ?
N5 C33 1.339(10) . ?
N5 C32 1.350(9) . ?
N6 C38 1.338(10) . ?
N6 C39 1.350(10) . ?
N6 Cu3 2.022(6) 1_655 ?
C1 C2 1.502(10) . ?
C2 C3 1.398(10) . ?
C2 C6 1.409(10) . ?
C3 C4 1.390(11) . ?
C3 C7 1.503(10) . ?
C4 C5 1.388(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.508(10) . ?
C9 C10 1.389(10) . ?
C9 C13 1.391(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.511(10) . ?
C15 C16 1.384(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(10) . ?
C17 C20 1.505(10) . ?
C18 C19 1.383(10) . ?
C18 C21 1.514(10) . ?
C19 H19 0.9500 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(10) . ?
C24 C27 1.513(10) . ?
C25 C26 1.392(10) . ?
C25 C28 1.510(9) . ?
C26 H26 0.9500 . ?
C29 C30 1.505(10) . ?
C30 C31 1.395(10) . ?
C30 C34 1.403(10) . ?
C31 C32 1.388(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.502(10) . ?
C36 C37 1.502(10) . ?
C37 C38 1.387(10) . ?
C37 C41 1.391(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.513(10) . ?
O37 H37D 0.9600 . ?
O37 H37C 0.9601 . ?
O38 H38D 0.9602 . ?
O38 H38A 0.9598 . ?
O39 H39A 0.9600 . ?
O39 H39C 0.9600 . ?
O40 H40B 0.9601 . ?
O40 H40C 0.9602 . ?
O41 H41B 0.9599 . ?
O41 H41C 0.9601 . ?
O42 H42C 0.9600 . ?
O43 H43D 0.9601 . ?
O43 H43B 0.9603 . ?
O45 C45' 1.419(10) . ?
O45 H45B 0.9599 . ?
O46 H46A 0.9600 . ?
O46 H46B 0.9599 . ?
O46 H46C 0.7955 . ?
O46 H46D 1.1765 . ?
O46' H46C 0.9600 . ?
O46' H46D 0.9603 . ?
O47 H47A 0.9605 . ?
O47 H47B 0.9601 . ?
O49' H49D 0.9602 . ?
O50 C50' 1.421(10) . ?
O51 C51' 1.436(10) . ?
O53 H53D 0.9596 . ?
O53 H53A 0.9604 . ?
O54 C54' 1.476(10) . ?
O54 H54A 0.9607 . ?
O54' H54A 1.1472 . ?
O55 H55B 0.9597 . ?
O55 H55C 0.9601 . ?
O56 C56' 1.454(10) . ?
O57 H49D 1.2388 . ?
O57 H57A 0.9600 . ?
O57 H57C 0.9600 . ?
O59 H59A 0.9601 . ?
O59 H59B 0.9601 . ?
O60 H60A 0.9604 . ?
O60 H60B 0.9603 . ?
O61 C61' 1.428(10) . ?
O61 H61A 0.9601 . ?
O62 C62' 1.473(10) . ?
O62 H62A 0.9601 . ?
O63 C63' 1.426(10) . ?
O64 C64' 1.477(10) . ?
O64 H64B 0.9601 . ?

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
O14 Tb1 O26 77.5(2) 4_666 . ?
O14 Tb1 O29 73.95(19) 4_666 . ?
O26 Tb1 O29 73.4(2) . . ?
O14 Tb1 O2 140.79(18) 4_666 . ?
O26 Tb1 O2 99.95(19) . . ?
O29 Tb1 O2 68.03(18) . . ?
O14 Tb1 O27 94.8(2) 4_666 . ?
O26 Tb1 O27 70.1(2) . . ?
O29 Tb1 O27 143.4(2) . . ?
O2 Tb1 O27 121.47(19) . . ?
O14 Tb1 O28 82.2(2) 4_666 . ?
O26 Tb1 O28 144.8(2) . . ?
O29 Tb1 O28 73.5(2) . . ?
O2 Tb1 O28 78.30(19) . . ?
O27 Tb1 O28 140.75(19) . . ?
O14 Tb1 O6 124.37(18) 4_666 . ?
O26 Tb1 O6 143.05(19) . . ?
O29 Tb1 O6 137.21(19) . . ?
O2 Tb1 O6 80.89(17) . . ?
O27 Tb1 O6 78.04(18) . . ?
O28 Tb1 O6 71.96(18) . . ?
O14 Tb1 O7 73.15(18) 4_666 . ?
O26 Tb1 O7 126.8(2) . . ?
O29 Tb1 O7 135.0(2) . . ?
O2 Tb1 O7 130.42(18) . . ?
O27 Tb1 O7 69.3(2) . . ?
O28 Tb1 O7 72.4(2) . . ?
O6 Tb1 O7 52.51(17) . . ?
O14 Tb1 O3 151.03(19) 4_666 . ?
O26 Tb1 O3 74.2(2) . . ?
O29 Tb1 O3 103.5(2) . . ?
O2 Tb1 O3 52.63(16) . . ?
O27 Tb1 O3 69.66(18) . . ?
O28 Tb1 O3 125.45(19) . . ?
O6 Tb1 O3 77.59(16) . . ?
O7 Tb1 O3 120.02(17) . . ?
O14 Tb1 C1 154.42(19) 4_666 . ?
O26 Tb1 C1 84.5(2) . . ?
O29 Tb1 C1 83.6(2) . . ?
O2 Tb1 C1 26.54(18) . . ?
O27 Tb1 C1 95.9(2) . . ?
O28 Tb1 C1 103.4(2) . . ?
O6 Tb1 C1 80.64(18) . . ?
O7 Tb1 C1 132.42(18) . . ?
O3 Tb1 C1 26.35(18) . . ?
O14 Tb1 C8 98.7(2) 4_666 . ?
O26 Tb1 C8 141.0(2) . . ?
O29 Tb1 C8 143.6(2) . . ?
O2 Tb1 C8 106.04(19) . . ?
O27 Tb1 C8 71.59(19) . . ?
O28 Tb1 C8 70.2(2) . . ?
O6 Tb1 C8 26.39(19) . . ?
O7 Tb1 C8 26.1(2) . . ?
O3 Tb1 C8 99.16(19) . . ?
C1 Tb1 C8 106.7(2) . . ?
O36 Tb2 O34 139.4(2) . . ?
O36 Tb2 O22 77.4(3) . . ?
O34 Tb2 O22 122.46(19) . . ?
O36 Tb2 O35 70.7(3) . . ?
O34 Tb2 O35 75.9(2) . . ?
O22 Tb2 O35 85.2(2) . . ?
O36 Tb2 O33 74.6(3) . . ?
O34 Tb2 O33 76.5(2) . . ?
O22 Tb2 O33 150.9(2) . . ?
O35 Tb2 O33 78.2(2) . . ?
O36 Tb2 O31 68.3(2) . . ?
O34 Tb2 O31 144.1(2) . . ?
O22 Tb2 O31 79.1(2) . . ?
O35 Tb2 O31 138.4(2) . . ?
O33 Tb2 O31 97.7(2) . . ?
O36 Tb2 O21 119.8(3) . . ?
O34 Tb2 O21 73.0(2) . . ?
O22 Tb2 O21 135.6(2) . . ?
O35 Tb2 O21 138.1(2) . . ?
O33 Tb2 O21 67.82(19) . . ?
O31 Tb2 O21 72.1(2) . . ?
O36 Tb2 O20 139.1(2) . . ?
O34 Tb2 O20 80.62(19) . . ?
O22 Tb2 O20 86.7(2) . . ?
O35 Tb2 O20 145.7(2) . . ?
O33 Tb2 O20 120.05(18) . . ?
O31 Tb2 O20 71.75(17) . . ?
O21 Tb2 O20 52.58(17) . . ?
O36 Tb2 O23 120.2(3) . . ?
O34 Tb2 O23 69.81(18) . . ?
O22 Tb2 O23 52.72(17) . . ?
O35 Tb2 O23 73.9(2) . . ?
O33 Tb2 O23 140.4(2) . . ?
O31 Tb2 O23 121.8(2) . . ?
O21 Tb2 O23 118.90(19) . . ?
O20 Tb2 O23 74.71(17) . . ?
O36 Tb2 C36 98.4(3) . . ?
O34 Tb2 C36 96.0(2) . . ?
O22 Tb2 C36 26.4(2) . . ?
O35 Tb2 C36 77.1(2) . . ?
O33 Tb2 C36 155.3(2) . . ?
O31 Tb2 C36 101.7(2) . . ?
O21 Tb2 C36 133.1(2) . . ?
O20 Tb2 C36 80.96(19) . . ?
O23 Tb2 C36 26.35(19) . . ?
O36 Tb2 C35 134.2(3) . . ?
O34 Tb2 C35 75.4(2) . . ?
O22 Tb2 C35 111.5(2) . . ?
O35 Tb2 C35 151.3(2) . . ?
O33 Tb2 C35 93.9(2) . . ?
O31 Tb2 C35 69.60(19) . . ?
O21 Tb2 C35 26.25(19) . . ?
O20 Tb2 C35 26.33(18) . . ?
O23 Tb2 C35 97.16(19) . . ?
C36 Tb2 C35 107.1(2) . . ?
O36 Tb2 H33A 55.7(9) . . ?
O34 Tb2 H33A 97.0(5) . . ?
O22 Tb2 H33A 133.1(9) . . ?
O35 Tb2 H33A 81(2) . . ?
O33 Tb2 H33A 20.6(4) . . ?
O31 Tb2 H33A 82.6(15) . . ?
O21 Tb2 H33A 76.1(18) . . ?
O20 Tb2 H33A 127(2) . . ?
O23 Tb2 H33A 153.5(19) . . ?
C36 Tb2 H33A 150.6(17) . . ?
C35 Tb2 H33A 101.6(19) . . ?
O16 Cu1 N2 90.3(2) 1_655 . ?
O16 Cu1 O24 166.2(2) 1_655 2_556 ?
N2 Cu1 O24 88.3(2) . 2_556 ?
O16 Cu1 N1 91.2(2) 1_655 1_655 ?
N2 Cu1 N1 178.4(2) . 1_655 ?
O24 Cu1 N1 90.2(2) 2_556 1_655 ?
O16 Cu1 O1 100.4(3) 1_655 . ?
N2 Cu1 O1 91.7(3) . . ?
O24 Cu1 O1 93.4(3) 2_556 . ?
N1 Cu1 O1 87.7(3) 1_655 . ?
N4 Cu2 N3 170.4(2) . . ?
N4 Cu2 O18 87.7(2) . . ?
N3 Cu2 O18 93.3(2) . . ?
N4 Cu2 O9 91.4(2) . . ?
N3 Cu2 O9 86.7(2) . . ?
O18 Cu2 O9 174.9(2) . . ?
N4 Cu2 O30 96.4(2) . . ?
N3 Cu2 O30 93.1(2) . . ?
O18 Cu2 O30 90.3(2) . . ?
O9 Cu2 O30 94.7(2) . . ?
O12 Cu3 O4 175.9(2) 1_455 2_446 ?
O12 Cu3 N5 92.1(2) 1_455 . ?
O4 Cu3 N5 88.4(2) 2_446 . ?
O12 Cu3 N6 89.6(2) 1_455 1_455 ?
O4 Cu3 N6 89.7(2) 2_446 1_455 ?
N5 Cu3 N6 177.4(3) . 1_455 ?
O12 Cu3 O32 90.3(2) 1_455 . ?
O4 Cu3 O32 93.7(2) 2_446 . ?
N5 Cu3 O32 91.1(3) . . ?
N6 Cu3 O32 90.8(3) 1_455 . ?
Cu1 O1 H1A 83.1 . . ?
Cu1 O1 H1B 111.8 . . ?
H1A O1 H1B 114.4 . . ?
C1 O2 Tb1 94.4(4) . . ?
C1 O3 Tb1 89.5(4) . . ?
C7 O4 Cu3 118.3(5) . 2_456 ?
C8 O6 Tb1 92.8(4) . . ?
C8 O7 Tb1 92.7(4) . . ?
C14 O9 Cu2 112.4(4) . . ?
C20 O12 Cu3 113.6(5) . 1_655 ?
C28 O14 Tb1 140.6(5) . 4_565 ?
C27 O16 Cu1 119.9(5) . 1_455 ?
C29 O18 Cu2 108.9(4) . . ?
C35 O20 Tb2 91.8(4) . . ?
C35 O21 Tb2 93.8(4) . . ?
C36 O22 Tb2 95.7(4) . . ?
C36 O23 Tb2 89.9(5) . . ?
C42 O24 Cu1 121.7(5) . 2_546 ?
Tb1 O26 H26A 118(6) . . ?
Tb1 O26 H26B 114(6) . . ?
H26A O26 H26B 117(2) . . ?
Tb1 O27 H27A 113(6) . . ?
Tb1 O27 H27B 119(6) . . ?
H27A O27 H27B 116(2) . . ?
Tb1 O28 H28A 123(6) . . ?
Tb1 O28 H28B 122(6) . . ?
H28A O28 H28B 114(7) . . ?
Cu2 O30 H30A 110(5) . . ?
Cu2 O30 H30B 131(5) . . ?
H30A O30 H30B 116(2) . . ?
Tb2 O31 H31B 121(7) . . ?
Cu3 O32 H32A 97(7) . . ?
Cu3 O32 H32B 103(8) . . ?
H32A O32 H32B 117.5(19) . . ?
Tb2 O33 H33A 75(7) . . ?
Tb2 O33 H33B 112(7) . . ?
H33A O33 H33B 117(2) . . ?
Tb2 O34 H34A 127(5) . . ?
Tb2 O34 H34B 116(5) . . ?
H34A O34 H34B 116(2) . . ?
Tb2 O35 H35A 117(5) . . ?
Tb2 O35 H35B 126(5) . . ?
H35A O35 H35B 118(2) . . ?
Tb2 O36 H36A 98(8) . . ?
Tb2 O36 H36B 138(8) . . ?
H36A O36 H36B 117(2) . . ?
C5 N1 C6 117.9(6) . . ?
C5 N1 Cu1 124.7(5) . 1_455 ?
C6 N1 Cu1 117.4(5) . 1_455 ?
C11 N2 C10 118.4(6) . . ?
C11 N2 Cu1 124.2(5) . . ?
C10 N2 Cu1 117.1(5) . . ?
C15 N3 C19 118.3(6) . . ?
C15 N3 Cu2 122.7(5) . . ?
C19 N3 Cu2 118.4(5) . . ?
C26 N4 C22 118.0(6) . . ?
C26 N4 Cu2 120.0(5) . . ?
C22 N4 Cu2 121.6(5) . . ?
C33 N5 C32 118.5(6) . . ?
C33 N5 Cu3 116.0(5) . . ?
C32 N5 Cu3 125.4(5) . . ?
C38 N6 C39 117.3(6) . . ?
C38 N6 Cu3 118.9(5) . 1_655 ?
C39 N6 Cu3 123.7(5) . 1_655 ?
O3 C1 O2 122.3(7) . . ?
O3 C1 C2 119.3(6) . . ?
O2 C1 C2 118.4(6) . . ?
O3 C1 Tb1 64.2(4) . . ?
O2 C1 Tb1 59.1(4) . . ?
C2 C1 Tb1 169.6(5) . . ?
C3 C2 C6 118.1(6) . . ?
C3 C2 C1 124.1(6) . . ?
C6 C2 C1 117.8(6) . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 C7 118.5(6) . . ?
C2 C3 C7 123.3(7) . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 122.2(7) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N1 C6 C2 123.2(6) . . ?
N1 C6 H6 118.4 . . ?
C2 C6 H6 118.4 . . ?
O5 C7 O4 124.6(7) . . ?
O5 C7 C3 120.0(7) . . ?
O4 C7 C3 115.3(6) . . ?
O7 C8 O6 121.9(7) . . ?
O7 C8 C9 119.3(6) . . ?
O6 C8 C9 118.6(6) . . ?
O7 C8 Tb1 61.1(4) . . ?
O6 C8 Tb1 60.8(4) . . ?
C9 C8 Tb1 175.5(5) . . ?
C10 C9 C13 119.2(7) . . ?
C10 C9 C8 117.8(6) . . ?
C13 C9 C8 123.0(6) . . ?
N2 C10 C9 122.3(7) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C12 122.7(7) . . ?
N2 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 118.5(6) . . ?
C9 C13 C14 120.3(6) . . ?
C12 C13 C14 121.0(6) . . ?
O8 C14 O9 124.8(6) . . ?
O8 C14 C13 117.9(7) . . ?
O9 C14 C13 117.2(6) . . ?
N3 C15 C16 122.3(7) . . ?
N3 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 120.1(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 117.5(7) . . ?
C16 C17 C20 119.3(7) . . ?
C18 C17 C20 123.1(7) . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 C21 118.2(6) . . ?
C17 C18 C21 122.7(6) . . ?
N3 C19 C18 122.9(7) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O13 C20 O12 124.2(7) . . ?
O13 C20 C17 120.6(7) . . ?
O12 C20 C17 115.1(7) . . ?
O11 C21 O10 125.5(7) . . ?
O11 C21 C18 116.5(6) . . ?
O10 C21 C18 117.8(6) . . ?
N4 C22 C23 123.3(7) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 118.8(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 C27 123.5(6) . . ?
C23 C24 C27 118.0(6) . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 C28 117.9(6) . . ?
C24 C25 C28 122.9(6) . . ?
N4 C26 C25 122.5(6) . . ?
N4 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
O17 C27 O16 126.2(7) . . ?
O17 C27 C24 116.3(7) . . ?
O16 C27 C24 117.2(6) . . ?
O15 C28 O14 125.9(6) . . ?
O15 C28 C25 117.7(6) . . ?
O14 C28 C25 116.3(6) . . ?
O19 C29 O18 125.6(7) . . ?
O19 C29 C30 116.5(6) . . ?
O18 C29 C30 117.8(6) . . ?
C31 C30 C34 117.5(6) . . ?
C31 C30 C29 122.8(6) . . ?
C34 C30 C29 119.3(6) . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N5 C32 C31 122.0(7) . . ?
N5 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N5 C33 C34 122.9(6) . . ?
N5 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C33 C34 C30 119.1(6) . . ?
C33 C34 C35 117.9(6) . . ?
C30 C34 C35 123.0(6) . . ?
O21 C35 O20 121.8(7) . . ?
O21 C35 C34 118.8(6) . . ?
O20 C35 C34 119.2(6) . . ?
O21 C35 Tb2 59.9(4) . . ?
O20 C35 Tb2 61.9(4) . . ?
C34 C35 Tb2 176.5(5) . . ?
O23 C36 O22 121.4(7) . . ?
O23 C36 C37 120.3(7) . . ?
O22 C36 C37 118.3(6) . . ?
O23 C36 Tb2 63.8(4) . . ?
O22 C36 Tb2 57.9(4) . . ?
C37 C36 Tb2 174.6(6) . . ?
C38 C37 C41 118.7(7) . . ?
C38 C37 C36 118.1(7) . . ?
C41 C37 C36 123.1(7) . . ?
N6 C38 C37 123.6(7) . . ?
N6 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
N6 C39 C40 122.4(7) . . ?
N6 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 120.3(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C37 117.7(7) . . ?
C40 C41 C42 119.5(7) . . ?
C37 C41 C42 122.8(7) . . ?
O25 C42 O24 125.2(7) . . ?
O25 C42 C41 118.1(7) . . ?
O24 C42 C41 116.4(7) . . ?
H37D O37 H37C 109.5 . . ?
H38D O38 H38A 109.5 . . ?
H39A O39 H39C 109.5 . . ?
H40B O40 H40C 109.5 . . ?
H41B O41 H41C 109.5 . . ?
H43D O43 H43B 109.4 . . ?
C45' O45 H45B 114.2 . . ?
H46A O46 H46B 116.8 . . ?
H46A O46 H46C 64.9 . . ?
H46B O46 H46C 175.0 . . ?
H46A O46 H46D 167.8 . . ?
H46B O46 H46D 74.2 . . ?
H46C O46 H46D 103.6 . . ?
H46C O46' H46D 109.5 . . ?
H47A O47 H47B 109.4 . . ?
H53D O53 H53A 109.5 . . ?
C54' O54 H54A 113.5 . . ?
H55B O55 H55C 109.5 . . ?
H49D O57 H57A 77.9 . . ?
H49D O57 H57C 74.4 . . ?
H57A O57 H57C 109.5 . . ?
H59A O59 H59B 109.5 . . ?
H60A O60 H60B 109.4 . . ?
C61' O61 H61A 116.7 . . ?
C62' O62 H62A 118.8 . . ?
C64' O64 H64B 118.9 . . ?

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
O14 Tb1 O2 C1 137.7(4) 4_666 . . . ?
O26 Tb1 O2 C1 55.2(4) . . . . ?
O29 Tb1 O2 C1 122.7(5) . . . . ?
O27 Tb1 O2 C1 -17.4(5) . . . . ?
O28 Tb1 O2 C1 -160.6(4) . . . . ?
O6 Tb1 O2 C1 -87.3(4) . . . . ?
O7 Tb1 O2 C1 -106.1(4) . . . . ?
O3 Tb1 O2 C1 -6.0(4) . . . . ?
C8 Tb1 O2 C1 -95.3(4) . . . . ?
O14 Tb1 O3 C1 -123.3(5) 4_666 . . . ?
O26 Tb1 O3 C1 -110.2(4) . . . . ?
O29 Tb1 O3 C1 -42.1(4) . . . . ?
O2 Tb1 O3 C1 6.0(4) . . . . ?
O27 Tb1 O3 C1 175.6(4) . . . . ?
O28 Tb1 O3 C1 37.0(5) . . . . ?
O6 Tb1 O3 C1 94.0(4) . . . . ?
O7 Tb1 O3 C1 126.1(4) . . . . ?
C8 Tb1 O3 C1 109.3(4) . . . . ?
O14 Tb1 O6 C8 -15.1(5) 4_666 . . . ?
O26 Tb1 O6 C8 103.2(5) . . . . ?
O29 Tb1 O6 C8 -119.3(4) . . . . ?
O2 Tb1 O6 C8 -162.3(4) . . . . ?
O27 Tb1 O6 C8 72.6(4) . . . . ?
O28 Tb1 O6 C8 -81.8(4) . . . . ?
O7 Tb1 O6 C8 -0.4(4) . . . . ?
O3 Tb1 O6 C8 144.1(4) . . . . ?
C1 Tb1 O6 C8 170.8(4) . . . . ?
O14 Tb1 O7 C8 167.8(5) 4_666 . . . ?
O26 Tb1 O7 C8 -132.7(4) . . . . ?
O29 Tb1 O7 C8 123.2(4) . . . . ?
O2 Tb1 O7 C8 24.2(5) . . . . ?
O27 Tb1 O7 C8 -90.2(5) . . . . ?
O28 Tb1 O7 C8 80.8(5) . . . . ?
O6 Tb1 O7 C8 0.4(4) . . . . ?
O3 Tb1 O7 C8 -40.5(5) . . . . ?
C1 Tb1 O7 C8 -11.4(6) . . . . ?
N4 Cu2 O9 C14 97.5(5) . . . . ?
N3 Cu2 O9 C14 -73.1(5) . . . . ?
O18 Cu2 O9 C14 18(2) . . . . ?
O30 Cu2 O9 C14 -165.9(5) . . . . ?
N4 Cu2 O18 C29 -73.8(5) . . . . ?
N3 Cu2 O18 C29 96.6(5) . . . . ?
O9 Cu2 O18 C29 6(2) . . . . ?
O30 Cu2 O18 C29 -170.2(4) . . . . ?
O36 Tb2 O20 C35 -93.8(5) . . . . ?
O34 Tb2 O20 C35 76.0(4) . . . . ?
O22 Tb2 O20 C35 -160.3(4) . . . . ?
O35 Tb2 O20 C35 123.1(4) . . . . ?
O33 Tb2 O20 C35 7.7(5) . . . . ?
O31 Tb2 O20 C35 -80.7(4) . . . . ?
O21 Tb2 O20 C35 0.4(4) . . . . ?
O23 Tb2 O20 C35 147.5(4) . . . . ?
C36 Tb2 O20 C35 173.7(4) . . . . ?
O36 Tb2 O21 C35 130.8(4) . . . . ?
O34 Tb2 O21 C35 -91.5(5) . . . . ?
O22 Tb2 O21 C35 27.8(6) . . . . ?
O35 Tb2 O21 C35 -135.2(4) . . . . ?
O33 Tb2 O21 C35 -173.5(5) . . . . ?
O31 Tb2 O21 C35 80.0(4) . . . . ?
O20 Tb2 O21 C35 -0.4(4) . . . . ?
O23 Tb2 O21 C35 -37.1(5) . . . . ?
C36 Tb2 O21 C35 -9.4(6) . . . . ?
O36 Tb2 O22 C36 141.8(5) . . . . ?
O34 Tb2 O22 C36 0.6(6) . . . . ?
O35 Tb2 O22 C36 70.5(5) . . . . ?
O33 Tb2 O22 C36 125.5(5) . . . . ?
O31 Tb2 O22 C36 -148.2(5) . . . . ?
O21 Tb2 O22 C36 -98.2(5) . . . . ?
O20 Tb2 O22 C36 -76.2(5) . . . . ?
O23 Tb2 O22 C36 -2.9(4) . . . . ?
C35 Tb2 O22 C36 -85.4(5) . . . . ?
O36 Tb2 O23 C36 -37.7(5) . . . . ?
O34 Tb2 O23 C36 -173.9(5) . . . . ?
O22 Tb2 O23 C36 3.0(4) . . . . ?
O35 Tb2 O23 C36 -93.3(5) . . . . ?
O33 Tb2 O23 C36 -140.4(5) . . . . ?
O31 Tb2 O23 C36 44.2(5) . . . . ?
O21 Tb2 O23 C36 130.2(4) . . . . ?
O20 Tb2 O23 C36 100.7(5) . . . . ?
C35 Tb2 O23 C36 114.6(5) . . . . ?
O16 Cu1 N2 C11 -43.9(6) 1_655 . . . ?
O24 Cu1 N2 C11 122.4(6) 2_556 . . . ?
N1 Cu1 N2 C11 146(9) 1_655 . . . ?
O1 Cu1 N2 C11 -144.3(6) . . . . ?
O16 Cu1 N2 C10 143.0(5) 1_655 . . . ?
O24 Cu1 N2 C10 -50.8(5) 2_556 . . . ?
N1 Cu1 N2 C10 -27(10) 1_655 . . . ?
O1 Cu1 N2 C10 42.5(6) . . . . ?
N4 Cu2 N3 C15 42.4(17) . . . . ?
O18 Cu2 N3 C15 -53.2(6) . . . . ?
O9 Cu2 N3 C15 121.7(6) . . . . ?
O30 Cu2 N3 C15 -143.8(6) . . . . ?
N4 Cu2 N3 C19 -128.4(14) . . . . ?
O18 Cu2 N3 C19 135.9(5) . . . . ?
O9 Cu2 N3 C19 -49.2(5) . . . . ?
O30 Cu2 N3 C19 45.4(5) . . . . ?
N3 Cu2 N4 C26 -147.0(13) . . . . ?
O18 Cu2 N4 C26 -50.9(5) . . . . ?
O9 Cu2 N4 C26 134.1(5) . . . . ?
O30 Cu2 N4 C26 39.2(6) . . . . ?
N3 Cu2 N4 C22 24.5(17) . . . . ?
O18 Cu2 N4 C22 120.6(6) . . . . ?
O9 Cu2 N4 C22 -54.4(6) . . . . ?
O30 Cu2 N4 C22 -149.3(6) . . . . ?
O12 Cu3 N5 C33 134.4(5) 1_455 . . . ?
O4 Cu3 N5 C33 -49.7(5) 2_446 . . . ?
N6 Cu3 N5 C33 -92(6) 1_455 . . . ?
O32 Cu3 N5 C33 44.0(5) . . . . ?
O12 Cu3 N5 C32 -49.8(6) 1_455 . . . ?
O4 Cu3 N5 C32 126.1(6) 2_446 . . . ?
N6 Cu3 N5 C32 84(6) 1_455 . . . ?
O32 Cu3 N5 C32 -140.2(6) . . . . ?
Tb1 O3 C1 O2 -10.9(7) . . . . ?
Tb1 O3 C1 C2 168.9(5) . . . . ?
Tb1 O2 C1 O3 11.5(7) . . . . ?
Tb1 O2 C1 C2 -168.3(5) . . . . ?
O14 Tb1 C1 O3 110.3(5) 4_666 . . . ?
O26 Tb1 C1 O3 65.1(4) . . . . ?
O29 Tb1 C1 O3 139.0(4) . . . . ?
O2 Tb1 C1 O3 -169.2(7) . . . . ?
O27 Tb1 C1 O3 -4.1(4) . . . . ?
O28 Tb1 C1 O3 -149.7(4) . . . . ?
O6 Tb1 C1 O3 -80.9(4) . . . . ?
O7 Tb1 C1 O3 -71.4(5) . . . . ?
C8 Tb1 C1 O3 -76.6(4) . . . . ?
O14 Tb1 C1 O2 -80.4(6) 4_666 . . . ?
O26 Tb1 C1 O2 -125.6(4) . . . . ?
O29 Tb1 C1 O2 -51.7(4) . . . . ?
O27 Tb1 C1 O2 165.1(4) . . . . ?
O28 Tb1 C1 O2 19.5(4) . . . . ?
O6 Tb1 C1 O2 88.3(4) . . . . ?
O7 Tb1 C1 O2 97.8(4) . . . . ?
O3 Tb1 C1 O2 169.2(7) . . . . ?
C8 Tb1 C1 O2 92.6(4) . . . . ?
O14 Tb1 C1 C2 -1(3) 4_666 . . . ?
O26 Tb1 C1 C2 -47(3) . . . . ?
O29 Tb1 C1 C2 27(3) . . . . ?
O2 Tb1 C1 C2 79(3) . . . . ?
O27 Tb1 C1 C2 -116(3) . . . . ?
O28 Tb1 C1 C2 99(3) . . . . ?
O6 Tb1 C1 C2 167(3) . . . . ?
O7 Tb1 C1 C2 177(3) . . . . ?
O3 Tb1 C1 C2 -112(3) . . . . ?
C8 Tb1 C1 C2 172(3) . . . . ?
O3 C1 C2 C3 1.6(10) . . . . ?
O2 C1 C2 C3 -178.6(6) . . . . ?
Tb1 C1 C2 C3 108(3) . . . . ?
O3 C1 C2 C6 -179.4(6) . . . . ?
O2 C1 C2 C6 0.4(9) . . . . ?
Tb1 C1 C2 C6 -73(3) . . . . ?
C6 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C4 178.7(7) . . . . ?
C6 C2 C3 C7 179.1(6) . . . . ?
C1 C2 C3 C7 -1.9(11) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C7 C3 C4 C5 179.4(7) . . . . ?
C6 N1 C5 C4 0.8(11) . . . . ?
Cu1 N1 C5 C4 178.4(6) 1_455 . . . ?
C3 C4 C5 N1 1.0(12) . . . . ?
C5 N1 C6 C2 -2.5(10) . . . . ?
Cu1 N1 C6 C2 179.8(5) 1_455 . . . ?
C3 C2 C6 N1 2.2(10) . . . . ?
C1 C2 C6 N1 -176.9(6) . . . . ?
Cu3 O4 C7 O5 -12.8(10) 2_456 . . . ?
Cu3 O4 C7 C3 162.4(5) 2_456 . . . ?
C4 C3 C7 O5 94.3(9) . . . . ?
C2 C3 C7 O5 -85.0(9) . . . . ?
C4 C3 C7 O4 -81.1(9) . . . . ?
C2 C3 C7 O4 99.5(8) . . . . ?
Tb1 O7 C8 O6 -0.8(7) . . . . ?
Tb1 O7 C8 C9 174.9(6) . . . . ?
Tb1 O6 C8 O7 0.8(7) . . . . ?
Tb1 O6 C8 C9 -175.0(6) . . . . ?
O14 Tb1 C8 O7 -11.8(5) 4_666 . . . ?
O26 Tb1 C8 O7 69.1(6) . . . . ?
O29 Tb1 C8 O7 -86.5(5) . . . . ?
O2 Tb1 C8 O7 -161.1(4) . . . . ?
O27 Tb1 C8 O7 80.4(5) . . . . ?
O28 Tb1 C8 O7 -90.2(5) . . . . ?
O6 Tb1 C8 O7 -179.2(7) . . . . ?
O3 Tb1 C8 O7 145.3(4) . . . . ?
C1 Tb1 C8 O7 171.2(4) . . . . ?
O14 Tb1 C8 O6 167.4(4) 4_666 . . . ?
O26 Tb1 C8 O6 -111.7(5) . . . . ?
O29 Tb1 C8 O6 92.7(5) . . . . ?
O2 Tb1 C8 O6 18.2(4) . . . . ?
O27 Tb1 C8 O6 -100.3(4) . . . . ?
O28 Tb1 C8 O6 89.0(4) . . . . ?
O7 Tb1 C8 O6 179.2(7) . . . . ?
O3 Tb1 C8 O6 -35.5(4) . . . . ?
C1 Tb1 C8 O6 -9.5(4) . . . . ?
O14 Tb1 C8 C9 -109(7) 4_666 . . . ?
O26 Tb1 C8 C9 -28(7) . . . . ?
O29 Tb1 C8 C9 176(6) . . . . ?
O2 Tb1 C8 C9 102(7) . . . . ?
O27 Tb1 C8 C9 -17(7) . . . . ?
O28 Tb1 C8 C9 173(7) . . . . ?
O6 Tb1 C8 C9 84(7) . . . . ?
O7 Tb1 C8 C9 -97(7) . . . . ?
O3 Tb1 C8 C9 48(7) . . . . ?
C1 Tb1 C8 C9 74(7) . . . . ?
O7 C8 C9 C10 -54.8(10) . . . . ?
O6 C8 C9 C10 121.0(7) . . . . ?
Tb1 C8 C9 C10 40(7) . . . . ?
O7 C8 C9 C13 126.7(8) . . . . ?
O6 C8 C9 C13 -57.4(10) . . . . ?
Tb1 C8 C9 C13 -138(6) . . . . ?
C11 N2 C10 C9 -2.0(11) . . . . ?
Cu1 N2 C10 C9 171.6(5) . . . . ?
C13 C9 C10 N2 3.1(11) . . . . ?
C8 C9 C10 N2 -175.4(7) . . . . ?
C10 N2 C11 C12 0.0(11) . . . . ?
Cu1 N2 C11 C12 -173.1(6) . . . . ?
N2 C11 C12 C13 0.9(12) . . . . ?
C10 C9 C13 C12 -2.1(10) . . . . ?
C8 C9 C13 C12 176.3(7) . . . . ?
C10 C9 C13 C14 172.9(6) . . . . ?
C8 C9 C13 C14 -8.7(10) . . . . ?
C11 C12 C13 C9 0.2(11) . . . . ?
C11 C12 C13 C14 -174.7(7) . . . . ?
Cu2 O9 C14 O8 -13.9(9) . . . . ?
Cu2 O9 C14 C13 164.3(5) . . . . ?
C9 C13 C14 O8 -37.5(10) . . . . ?
C12 C13 C14 O8 137.4(7) . . . . ?
C9 C13 C14 O9 144.2(7) . . . . ?
C12 C13 C14 O9 -40.9(10) . . . . ?
C19 N3 C15 C16 0.7(12) . . . . ?
Cu2 N3 C15 C16 -170.1(7) . . . . ?
N3 C15 C16 C17 -0.4(14) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C15 C16 C17 C20 -177.1(8) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C20 C17 C18 C19 177.4(7) . . . . ?
C16 C17 C18 C21 177.1(8) . . . . ?
C20 C17 C18 C21 -6.3(12) . . . . ?
C15 N3 C19 C18 -0.3(11) . . . . ?
Cu2 N3 C19 C18 171.0(5) . . . . ?
C17 C18 C19 N3 -0.5(11) . . . . ?
C21 C18 C19 N3 -176.9(7) . . . . ?
Cu3 O12 C20 O13 -14.5(10) 1_655 . . . ?
Cu3 O12 C20 C17 162.3(5) 1_655 . . . ?
C16 C17 C20 O13 115.8(9) . . . . ?
C18 C17 C20 O13 -60.8(11) . . . . ?
C16 C17 C20 O12 -61.2(11) . . . . ?
C18 C17 C20 O12 122.2(8) . . . . ?
C19 C18 C21 O11 138.7(8) . . . . ?
C17 C18 C21 O11 -37.6(11) . . . . ?
C19 C18 C21 O10 -38.8(11) . . . . ?
C17 C18 C21 O10 144.8(8) . . . . ?
C26 N4 C22 C23 0.3(11) . . . . ?
Cu2 N4 C22 C23 -171.4(6) . . . . ?
N4 C22 C23 C24 0.0(12) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C22 C23 C24 C27 -174.9(7) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C27 C24 C25 C26 174.4(7) . . . . ?
C23 C24 C25 C28 177.5(7) . . . . ?
C27 C24 C25 C28 -8.1(11) . . . . ?
C22 N4 C26 C25 -0.5(10) . . . . ?
Cu2 N4 C26 C25 171.4(5) . . . . ?
C24 C25 C26 N4 0.4(10) . . . . ?
C28 C25 C26 N4 -177.3(6) . . . . ?
Cu1 O16 C27 O17 -11.0(10) 1_455 . . . ?
Cu1 O16 C27 C24 163.0(5) 1_455 . . . ?
C25 C24 C27 O17 -69.8(10) . . . . ?
C23 C24 C27 O17 104.6(8) . . . . ?
C25 C24 C27 O16 115.6(8) . . . . ?
C23 C24 C27 O16 -70.0(9) . . . . ?
Tb1 O14 C28 O15 -27.6(13) 4_565 . . . ?
Tb1 O14 C28 C25 152.1(6) 4_565 . . . ?
C26 C25 C28 O15 155.6(7) . . . . ?
C24 C25 C28 O15 -22.0(10) . . . . ?
C26 C25 C28 O14 -24.1(10) . . . . ?
C24 C25 C28 O14 158.3(7) . . . . ?
Cu2 O18 C29 O19 -9.9(9) . . . . ?
Cu2 O18 C29 C30 167.0(5) . . . . ?
O19 C29 C30 C31 137.1(7) . . . . ?
O18 C29 C30 C31 -40.1(10) . . . . ?
O19 C29 C30 C34 -35.0(9) . . . . ?
O18 C29 C30 C34 147.7(7) . . . . ?
C34 C30 C31 C32 1.5(11) . . . . ?
C29 C30 C31 C32 -170.8(7) . . . . ?
C33 N5 C32 C31 0.0(11) . . . . ?
Cu3 N5 C32 C31 -175.7(5) . . . . ?
C30 C31 C32 N5 -0.1(11) . . . . ?
C32 N5 C33 C34 -1.3(11) . . . . ?
Cu3 N5 C33 C34 174.8(5) . . . . ?
N5 C33 C34 C30 2.7(11) . . . . ?
N5 C33 C34 C35 -176.7(6) . . . . ?
C31 C30 C34 C33 -2.7(10) . . . . ?
C29 C30 C34 C33 169.8(6) . . . . ?
C31 C30 C34 C35 176.7(7) . . . . ?
C29 C30 C34 C35 -10.7(10) . . . . ?
Tb2 O21 C35 O20 0.7(7) . . . . ?
Tb2 O21 C35 C34 176.2(5) . . . . ?
Tb2 O20 C35 O21 -0.7(7) . . . . ?
Tb2 O20 C35 C34 -176.2(5) . . . . ?
C33 C34 C35 O21 -57.5(9) . . . . ?
C30 C34 C35 O21 123.1(8) . . . . ?
C33 C34 C35 O20 118.1(7) . . . . ?
C30 C34 C35 O20 -61.3(9) . . . . ?
C33 C34 C35 Tb2 11(9) . . . . ?
C30 C34 C35 Tb2 -169(8) . . . . ?
O36 Tb2 C35 O21 -66.3(6) . . . . ?
O34 Tb2 C35 O21 80.9(4) . . . . ?
O22 Tb2 C35 O21 -159.5(4) . . . . ?
O35 Tb2 C35 O21 78.5(6) . . . . ?
O33 Tb2 C35 O21 6.0(5) . . . . ?
O31 Tb2 C35 O21 -90.8(5) . . . . ?
O20 Tb2 C35 O21 179.4(7) . . . . ?
O23 Tb2 C35 O21 147.9(4) . . . . ?
C36 Tb2 C35 O21 172.9(4) . . . . ?
O36 Tb2 C35 O20 114.4(5) . . . . ?
O34 Tb2 C35 O20 -98.4(4) . . . . ?
O22 Tb2 C35 O20 21.2(4) . . . . ?
O35 Tb2 C35 O20 -100.9(5) . . . . ?
O33 Tb2 C35 O20 -173.4(4) . . . . ?
O31 Tb2 C35 O20 89.9(4) . . . . ?
O21 Tb2 C35 O20 -179.4(7) . . . . ?
O23 Tb2 C35 O20 -31.5(4) . . . . ?
C36 Tb2 C35 O20 -6.5(4) . . . . ?
O36 Tb2 C35 C34 -136(8) . . . . ?
O34 Tb2 C35 C34 11(8) . . . . ?
O22 Tb2 C35 C34 130(8) . . . . ?
O35 Tb2 C35 C34 8(9) . . . . ?
O33 Tb2 C35 C34 -64(8) . . . . ?
O31 Tb2 C35 C34 -161(8) . . . . ?
O21 Tb2 C35 C34 -70(8) . . . . ?
O20 Tb2 C35 C34 109(8) . . . . ?
O23 Tb2 C35 C34 78(8) . . . . ?
C36 Tb2 C35 C34 103(8) . . . . ?
Tb2 O23 C36 O22 -5.2(8) . . . . ?
Tb2 O23 C36 C37 175.8(6) . . . . ?
Tb2 O22 C36 O23 5.6(8) . . . . ?
Tb2 O22 C36 C37 -175.5(6) . . . . ?
O36 Tb2 C36 O23 147.7(5) . . . . ?
O34 Tb2 C36 O23 5.8(5) . . . . ?
O22 Tb2 C36 O23 -174.7(8) . . . . ?
O35 Tb2 C36 O23 79.8(5) . . . . ?
O33 Tb2 C36 O23 76.4(7) . . . . ?
O31 Tb2 C36 O23 -142.8(4) . . . . ?
O21 Tb2 C36 O23 -66.5(5) . . . . ?
O20 Tb2 C36 O23 -73.7(4) . . . . ?
C35 Tb2 C36 O23 -70.8(5) . . . . ?
O36 Tb2 C36 O22 -37.6(5) . . . . ?
O34 Tb2 C36 O22 -179.5(5) . . . . ?
O35 Tb2 C36 O22 -105.5(5) . . . . ?
O33 Tb2 C36 O22 -108.9(7) . . . . ?
O31 Tb2 C36 O22 31.9(5) . . . . ?
O21 Tb2 C36 O22 108.2(5) . . . . ?
O20 Tb2 C36 O22 101.0(5) . . . . ?
O23 Tb2 C36 O22 174.7(8) . . . . ?
C35 Tb2 C36 O22 103.9(5) . . . . ?
O36 Tb2 C36 C37 9(6) . . . . ?
O34 Tb2 C36 C37 -133(5) . . . . ?
O22 Tb2 C36 C37 47(5) . . . . ?
O35 Tb2 C36 C37 -59(5) . . . . ?
O33 Tb2 C36 C37 -62(6) . . . . ?
O31 Tb2 C36 C37 79(5) . . . . ?
O21 Tb2 C36 C37 155(5) . . . . ?
O20 Tb2 C36 C37 148(6) . . . . ?
O23 Tb2 C36 C37 -138(6) . . . . ?
C35 Tb2 C36 C37 151(5) . . . . ?
O23 C36 C37 C38 174.3(7) . . . . ?
O22 C36 C37 C38 -4.7(11) . . . . ?
Tb2 C36 C37 C38 -49(6) . . . . ?
O23 C36 C37 C41 -4.1(12) . . . . ?
O22 C36 C37 C41 177.0(7) . . . . ?
Tb2 C36 C37 C41 132(5) . . . . ?
C39 N6 C38 C37 -1.3(11) . . . . ?
Cu3 N6 C38 C37 179.0(6) 1_655 . . . ?
C41 C37 C38 N6 2.4(12) . . . . ?
C36 C37 C38 N6 -176.0(7) . . . . ?
C38 N6 C39 C40 -0.1(12) . . . . ?
Cu3 N6 C39 C40 179.6(6) 1_655 . . . ?
N6 C39 C40 C41 0.2(13) . . . . ?
C39 C40 C41 C37 0.9(12) . . . . ?
C39 C40 C41 C42 -175.1(8) . . . . ?
C38 C37 C41 C40 -2.1(11) . . . . ?
C36 C37 C41 C40 176.2(7) . . . . ?
C38 C37 C41 C42 173.7(7) . . . . ?
C36 C37 C41 C42 -7.9(12) . . . . ?
Cu1 O24 C42 O25 -10.9(10) 2_546 . . . ?
Cu1 O24 C42 C41 163.5(5) 2_546 . . . ?
C40 C41 C42 O25 95.5(9) . . . . ?
C37 C41 C42 O25 -80.3(10) . . . . ?
C40 C41 C42 O24 -79.3(9) . . . . ?
C37 C41 C42 O24 104.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O36 H36B O52 0.849(10) 2.49(13) 2.783(14) 101(10) 1_556
O35 H35B O33 0.849(10) 2.18(4) 2.991(9) 159(8) 3_557
O35 H35A O61 0.848(11) 2.16(7) 2.745(18) 126(7) 3_667
O34 H34B O61 0.851(10) 1.97(6) 2.710(16) 145(8) 1_445
O34 H34A O37 0.851(10) 1.92(2) 2.743(8) 164(7) 2_546
O33 H33B O51 0.849(10) 2.01(4) 2.808(13) 156(9) 1_455
O32 H32A O50 0.848(10) 2.71(10) 2.898(14) 94(7) 1_455
O30 H30B O54 0.851(10) 2.04(4) 2.853(14) 160(9) 4_565
O30 H30A O44 0.853(10) 2.07(4) 2.879(10) 159(9) 4_565
O28 H28A O64 0.850(11) 2.24(8) 2.852(18) 129(8) 1_455
O26 H26A O11 0.848(10) 1.81(3) 2.625(8) 161(8) 4_566
O27 H27B O44 0.852(10) 2.06(5) 2.786(10) 143(7) .
O27 H27A O38 0.852(10) 1.93(3) 2.762(8) 165(9) .
O26 H26B O38 0.850(10) 1.90(2) 2.731(9) 167(7) .
O36 H36A O22 0.850(10) 2.53(11) 2.997(11) 116(10) .
O36 H36A O53 0.850(10) 2.14(6) 2.885(18) 147(9) .
O31 H31B O19 0.849(10) 2.00(2) 2.835(7) 169(10) .
O28 H28B O8 0.88(7) 2.10(7) 2.957(8) 165(9) .
O1 H1B O46 0.85 2.34 2.933(13) 127.4 .
O1 H1B O46' 0.85 1.67 2.235(11) 121.5 .
O33 H33B O21 0.849(10) 2.34(10) 2.714(8) 107(8) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.985
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.224

# start Validation Reply Form
_vrf_PLAT043_ALERT_1_B           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      53.32 Check 
RESPONSE: Guest solvent molecules are disorder.Some hydrogen atoms have not been added in the model.
;
_vrf_PLAT417_ALERT_2_B           
;
PROBLEM: Short Inter D-H..H-D       H1B    ..  H46C    ..       1.90 Ang.
RESPONSE: The guest water molecule is disorder.
PROBLEM: H36A   ..  H53D    ..       2.03 Ang.  
RESPONSE: The guest water molecule is disorder.
PROBLEM: H38A   ..  H39C    ..       2.02 Ang.  
RESPONSE: The guest water molecule is disorder.
;
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor        O32    -   H32B
RESPONSE: The relevant guest water molecules is disorder.
PROBLEM: D-H Without Acceptor        O45    -   H45B  
RESPONSE: The relevant guest water molecules is disorder.
;
# end Validation Reply Form

