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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qq
_database_code_depnum_ccdc_archive 'CCDC 1478788'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-10-24 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 H37 Eu2 N4 O16'
_chemical_formula_weight         1157.68

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'
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   C2/c

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

_cell_length_a                   30.0058(13)
_cell_length_b                   21.2440(9)
_cell_length_c                   19.5943(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8700(10)
_cell_angle_gamma                90.00
_cell_volume                     12461.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.2551
_cell_measurement_theta_max      34.9407

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4568
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27290
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         35.01
_reflns_number_total             27290
_reflns_number_gt                18755
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1345P)²+13.7309P] 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         27290
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1998
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.276130(5) 0.325950(7) 0.558020(10) 0.02780(6) Uani 1 1 d . . .
Eu2 Eu 0.180830(7) 0.668400(8) 0.462430(11) 0.03660(7) Uani 1 1 d . . .
O1 O 0.34049(10) 0.40041(14) 0.57124(19) 0.0490(8) Uani 1 1 d . A .
O2 O 0.27989(10) 0.43302(14) 0.5131(2) 0.0515(8) Uani 1 1 d . A .
O3 O 0.25759(12) 0.66123(16) 0.4682(2) 0.0558(9) Uani 1 1 d . A .
O4 O 0.31048(11) 0.72921(14) 0.50137(19) 0.0515(8) Uani 1 1 d . . .
O5 O 0.68809(10) 0.69071(15) 0.54580(16) 0.0420(6) Uani 1 1 d . . .
O6 O 0.73066(9) 0.75402(15) 0.61376(16) 0.0428(7) Uani 1 1 d . . .
O7 O 0.62718(9) 0.77708(15) 0.87995(16) 0.0415(6) Uani 1 1 d . . .
O8 O 0.69523(10) 0.79229(18) 0.85019(18) 0.0536(8) Uani 1 1 d . . .
O9 O 0.19191(13) 0.55250(18) 0.4705(2) 0.0678(11) Uani 1 1 d . . .
O10 O 0.14595(16) 0.5871(2) 0.3912(3) 0.0829(15) Uani 1 1 d . . .
O11 O 0.21528(10) 0.31292(15) 0.47877(19) 0.0476(8) Uani 1 1 d . . .
O12 O 0.17000(10) 0.25485(14) 0.41133(18) 0.0473(7) Uani 1 1 d . . .
O13 O 0.29578(18) 0.3396(2) 0.6789(3) 0.0781(13) Uani 1 1 d . . .
O14 O 0.21959(16) 0.3908(2) 0.6054(3) 0.0776(12) Uani 1 1 d . . .
O15 O 0.1975(2) 0.6521(3) 0.5796(3) 0.0928(16) Uani 1 1 d . . .
O16 O 0.1126(3) 0.6670(3) 0.5174(4) 0.107(2) Uani 1 1 d . . .
C1 C 0.31781(13) 0.44379(18) 0.5429(2) 0.0426(9) Uani 1 1 d . . .
C2 C 0.33480(12) 0.50957(17) 0.5463(2) 0.0372(8) Uani 1 1 d . A .
C3 C 0.37658(12) 0.52240(18) 0.5774(2) 0.0397(9) Uani 1 1 d . . .
H3A H 0.3941 0.4897 0.5958 0.048 Uiso 1 1 calc R A .
C4 C 0.39266(12) 0.58452(18) 0.5814(2) 0.0393(8) Uani 1 1 d . A .
C5 C 0.36550(12) 0.63320(18) 0.5551(2) 0.0412(9) Uani 1 1 d . . .
H5A H 0.3757 0.6745 0.5584 0.049 Uiso 1 1 calc R A .
C6 C 0.32326(12) 0.62076(17) 0.5238(2) 0.0386(8) Uani 1 1 d . A .
C7 C 0.30815(12) 0.55934(17) 0.5194(2) 0.0406(9) Uani 1 1 d . . .
H7A H 0.2801 0.5508 0.4985 0.049 Uiso 1 1 calc R A .
C8 C 0.29536(15) 0.67400(18) 0.4953(3) 0.0440(10) Uani 1 1 d . . .
C9 C 0.43582(13) 0.5987(2) 0.6128(2) 0.0431(9) Uani 1 1 d . . .
C10 C 0.47188(13) 0.6154(2) 0.6362(3) 0.0454(10) Uani 1 1 d . A .
C11 C 0.51346(13) 0.6358(2) 0.6590(3) 0.0470(10) Uani 1 1 d . . .
C12 C 0.54996(14) 0.6563(2) 0.6780(3) 0.0466(10) Uani 1 1 d . A .
C13 C 0.59235(13) 0.6844(2) 0.6935(2) 0.0424(9) Uani 1 1 d . . .
C14 C 0.62326(13) 0.6866(2) 0.6417(2) 0.0424(9) Uani 1 1 d . A .
H14A H 0.6162 0.6680 0.5994 0.051 Uiso 1 1 calc R . .
C15 C 0.66425(12) 0.7169(2) 0.6548(2) 0.0394(8) Uani 1 1 d . . .
C16 C 0.67461(12) 0.7438(2) 0.7182(2) 0.0398(8) Uani 1 1 d . A .
H16A H 0.7023 0.7627 0.7271 0.048 Uiso 1 1 calc R . .
C17 C 0.64395(12) 0.7430(2) 0.7695(2) 0.0392(8) Uani 1 1 d . . .
C18 C 0.60305(12) 0.7130(2) 0.7564(2) 0.0423(9) Uani 1 1 d . A .
H18A H 0.5826 0.7120 0.7901 0.051 Uiso 1 1 calc R . .
C19 C 0.69692(12) 0.72052(19) 0.6010(2) 0.0374(8) Uani 1 1 d . A .
C20 C 0.65595(13) 0.7727(2) 0.8368(2) 0.0397(8) Uani 1 1 d . . .
C21 C 0.16253(18) 0.5425(2) 0.4246(3) 0.0590(14) Uani 1 1 d . . .
C22 C 0.14819(16) 0.4772(2) 0.4062(3) 0.0530(13) Uani 1 1 d . . .
C23 C 0.17220(15) 0.4247(2) 0.4302(3) 0.0514(12) Uani 1 1 d . . .
H23A H 0.1985 0.4297 0.4576 0.062 Uiso 1 1 calc R . .
C24 C 0.15674(14) 0.36443(18) 0.4131(3) 0.0458(10) Uani 1 1 d . . .
C25 C 0.11744(14) 0.35644(19) 0.3723(3) 0.0497(11) Uani 1 1 d . . .
H25A H 0.1072 0.3162 0.3610 0.060 Uiso 1 1 calc R . .
C26 C 0.09345(16) 0.4092(2) 0.3486(3) 0.0554(13) Uani 1 1 d . . .
C27 C 0.10920(17) 0.4701(2) 0.3648(3) 0.0580(14) Uani 1 1 d . . .
H27A H 0.0936 0.5053 0.3479 0.070 Uiso 1 1 calc R . .
C28 C 0.18223(13) 0.30660(18) 0.4366(3) 0.0427(9) Uani 1 1 d . . .
C29 C 0.05330(17) 0.4027(2) 0.3042(3) 0.0595(14) Uani 1 1 d . . .
C30 C 0.01967(18) 0.4004(2) 0.2704(3) 0.0658(16) Uani 1 1 d . . .
C31 C 0.3305(4) 0.3312(4) 0.7159(5) 0.094(3) Uani 1 1 d . . .
H31A H 0.3565 0.3223 0.6942 0.113 Uiso 1 1 calc R . .
C32 C 0.2924(4) 0.3430(6) 0.8152(7) 0.129(4) Uani 1 1 d . . .
H32A H 0.2693 0.3527 0.7805 0.193 Uiso 1 1 calc R . .
H32B H 0.2954 0.3771 0.8473 0.193 Uiso 1 1 calc R . .
H32C H 0.2847 0.3052 0.8385 0.193 Uiso 1 1 calc R . .
C33 C 0.3742(4) 0.3271(5) 0.8258(7) 0.137(5) Uani 1 1 d . . .
H33A H 0.3940 0.2993 0.8038 0.205 Uiso 1 1 calc R . .
H33B H 0.3677 0.3100 0.8693 0.205 Uiso 1 1 calc R . .
H33C H 0.3882 0.3675 0.8323 0.205 Uiso 1 1 calc R . .
C34 C 0.1966(5) 0.4357(7) 0.6113(9) 0.075(4) Uani 0.484(9) 1 d P A 1
H34 H 0.1948 0.4628 0.5740 0.090 Uiso 0.484(9) 1 calc PR A 1
C34A C 0.1964(5) 0.4015(8) 0.6530(9) 0.085(4) Uani 0.516(9) 1 d P A 2
H34A H 0.2131 0.4074 0.6941 0.102 Uiso 0.516(9) 1 calc PR A 2
C35 C 0.1367(6) 0.4938(9) 0.6386(10) 0.099(6) Uani 0.484(9) 1 d P A 1
H35A H 0.1386 0.5023 0.5908 0.149 Uiso 0.484(9) 1 calc PR A 1
H35B H 0.1387 0.5327 0.6637 0.149 Uiso 0.484(9) 1 calc PR A 1
H35C H 0.1088 0.4736 0.6456 0.149 Uiso 0.484(9) 1 calc PR A 1
C35A C 0.1188(6) 0.3799(9) 0.6114(9) 0.101(5) Uani 0.516(9) 1 d P A 2
H35D H 0.1325 0.3640 0.5720 0.151 Uiso 0.516(9) 1 calc PR A 2
H35E H 0.0976 0.4120 0.5974 0.151 Uiso 0.516(9) 1 calc PR A 2
H35F H 0.1038 0.3463 0.6332 0.151 Uiso 0.516(9) 1 calc PR A 2
C36 C 0.1808(6) 0.4348(9) 0.7314(10) 0.098(5) Uani 0.484(9) 1 d P A 1
H36A H 0.2006 0.3992 0.7344 0.148 Uiso 0.484(9) 1 calc PR A 1
H36B H 0.1530 0.4236 0.7495 0.148 Uiso 0.484(9) 1 calc PR A 1
H36C H 0.1941 0.4691 0.7573 0.148 Uiso 0.484(9) 1 calc PR A 1
C36A C 0.1378(6) 0.4316(8) 0.7215(9) 0.097(5) Uani 0.516(9) 1 d P A 2
H36D H 0.1627 0.4483 0.7490 0.145 Uiso 0.516(9) 1 calc PR A 2
H36E H 0.1239 0.3987 0.7462 0.145 Uiso 0.516(9) 1 calc PR A 2
H36F H 0.1165 0.4645 0.7109 0.145 Uiso 0.516(9) 1 calc PR A 2
C37 C 0.2108(4) 0.6671(4) 0.6362(6) 0.103(3) Uani 1 1 d . . .
H37 H 0.2391 0.6854 0.6374 0.124 Uiso 1 1 calc R . .
C38 C 0.2193(5) 0.6811(6) 0.7582(6) 0.131(4) Uani 1 1 d . . .
H38A H 0.2507 0.6812 0.7511 0.196 Uiso 1 1 calc R . .
H38B H 0.2135 0.6514 0.7935 0.196 Uiso 1 1 calc R . .
H38C H 0.2104 0.7224 0.7719 0.196 Uiso 1 1 calc R . .
C39 C 0.1471(5) 0.6632(6) 0.7060(8) 0.142(5) Uani 1 1 d . . .
H39A H 0.1386 0.7018 0.7271 0.213 Uiso 1 1 calc R . .
H39B H 0.1402 0.6283 0.7346 0.213 Uiso 1 1 calc R . .
H39C H 0.1311 0.6589 0.6622 0.213 Uiso 1 1 calc R . .
C40 C 0.0782(5) 0.6825(6) 0.4847(8) 0.129(4) Uani 1 1 d . . .
H40 H 0.0783 0.6968 0.4399 0.155 Uiso 1 1 calc R . .
C41 C 0.0043(5) 0.7204(8) 0.4932(8) 0.173(6) Uani 1 1 d . . .
H41A H -0.0021 0.7146 0.4449 0.260 Uiso 1 1 calc R . .
H41B H 0.0134 0.7631 0.5020 0.260 Uiso 1 1 calc R . .
H41C H -0.0219 0.7114 0.5168 0.260 Uiso 1 1 calc R . .
C42 C 0.0562(6) 0.6785(6) 0.5901(9) 0.156(6) Uani 1 1 d . . .
H42A H 0.0568 0.6363 0.6076 0.234 Uiso 1 1 calc R . .
H42B H 0.0365 0.7037 0.6154 0.234 Uiso 1 1 calc R . .
H42C H 0.0857 0.6960 0.5947 0.234 Uiso 1 1 calc R . .
N1 N 0.3338(3) 0.3339(4) 0.7840(5) 0.111(3) Uani 1 1 d . . .
N2 N 0.1732(5) 0.4529(7) 0.6624(8) 0.086(4) Uani 0.484(9) 1 d P A 1
N2A N 0.1531(5) 0.4066(7) 0.6594(8) 0.090(4) Uani 0.516(9) 1 d P A 2
N3 N 0.1951(4) 0.6640(4) 0.6972(6) 0.117(3) Uani 1 1 d . . .
N4 N 0.0401(5) 0.6779(5) 0.5171(7) 0.143(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.332(3) . ?
Eu1 O6 2.364(3) 3_445 ?
Eu1 O5 2.390(3) 5_666 ?
Eu1 O12 2.406(3) 7_556 ?
Eu1 O13 2.419(5) . ?
Eu1 O14 2.419(5) . ?
Eu1 O2 2.444(3) . ?
Eu1 O1 2.496(3) . ?
Eu1 C1 2.823(4) . ?
Eu1 O11 3.052(3) 7_556 ?
Eu1 C28 3.080(4) 7_556 ?
Eu1 Eu1 4.1906(3) 7_556 ?
Eu2 O4 2.297(3) 7_566 ?
Eu2 O3 2.303(4) . ?
Eu2 O15 2.343(6) . ?
Eu2 O16 2.377(8) . ?
Eu2 O10 2.415(4) . ?
Eu2 O8 2.418(3) 8_465 ?
Eu2 O9 2.488(4) . ?
Eu2 O7 2.489(3) 8_465 ?
Eu2 C20 2.818(4) 8_465 ?
Eu2 C21 2.820(5) . ?
Eu2 C40 3.154(16) . ?
O1 C1 1.253(5) . ?
O2 C1 1.264(4) . ?
O3 C8 1.248(5) . ?
O4 C8 1.260(5) . ?
O4 Eu2 2.297(3) 7_566 ?
O5 C19 1.266(5) . ?
O5 Eu1 2.390(3) 5_666 ?
O6 C19 1.249(4) . ?
O6 Eu1 2.364(3) 3 ?
O7 C20 1.253(5) . ?
O7 Eu2 2.489(3) 8_566 ?
O8 C20 1.261(4) . ?
O8 Eu2 2.418(3) 8_566 ?
O9 C21 1.235(6) . ?
O10 C21 1.236(6) . ?
O11 C28 1.255(4) . ?
O11 Eu1 3.052(3) 7_556 ?
O12 C28 1.250(5) . ?
O12 Eu1 2.406(3) 7_556 ?
O13 C31 1.243(11) . ?
O14 C34 1.188(15) . ?
O14 C34A 1.222(17) . ?
O15 C37 1.196(12) . ?
O16 C40 1.224(14) . ?
C1 C2 1.487(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.405(5) . ?
C4 C5 1.394(5) . ?
C4 C9 1.428(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.382(5) . ?
C6 C8 1.493(5) . ?
C9 C10 1.200(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.214(5) . ?
C12 C13 1.419(5) . ?
C13 C18 1.391(6) . ?
C13 C14 1.421(6) . ?
C14 C15 1.396(5) . ?
C15 C16 1.383(5) . ?
C15 C19 1.490(6) . ?
C16 C17 1.407(6) . ?
C17 C18 1.391(5) . ?
C17 C20 1.484(5) . ?
C20 Eu2 2.818(4) 8_566 ?
C21 C22 1.489(6) . ?
C22 C27 1.386(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.394(5) . ?
C24 C25 1.389(5) . ?
C24 C28 1.503(5) . ?
C25 C26 1.396(6) . ?
C26 C27 1.406(6) . ?
C26 C29 1.444(6) . ?
C28 Eu1 3.080(4) 7_556 ?
C29 C30 1.170(6) . ?
C30 C30 1.381(8) 2 ?
C31 N1 1.333(13) . ?
C32 N1 1.435(14) . ?
C33 N1 1.422(13) . ?
C34 N2 1.31(2) . ?
C34A N2A 1.318(19) . ?
C35 N2 1.45(2) . ?
C35A N2A 1.46(2) . ?
C36 N2 1.41(2) . ?
C36A N2A 1.43(2) . ?
C37 N3 1.316(15) . ?
C38 N3 1.406(13) . ?
C39 N3 1.461(16) . ?
C40 N4 1.348(18) . ?
C41 N4 1.456(15) . ?
C42 N4 1.48(2) . ?

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
O11 Eu1 O6 77.33(11) . 3_445 ?
O11 Eu1 O5 78.00(12) . 5_666 ?
O6 Eu1 O5 127.15(10) 3_445 5_666 ?
O11 Eu1 O12 124.34(11) . 7_556 ?
O6 Eu1 O12 79.78(11) 3_445 7_556 ?
O5 Eu1 O12 76.94(12) 5_666 7_556 ?
O11 Eu1 O13 142.59(16) . . ?
O6 Eu1 O13 74.67(14) 3_445 . ?
O5 Eu1 O13 139.23(15) 5_666 . ?
O12 Eu1 O13 74.11(16) 7_556 . ?
O11 Eu1 O14 77.60(15) . . ?
O6 Eu1 O14 75.49(15) 3_445 . ?
O5 Eu1 O14 141.07(15) 5_666 . ?
O12 Eu1 O14 141.95(16) 7_556 . ?
O13 Eu1 O14 71.75(18) . . ?
O11 Eu1 O2 85.63(10) . . ?
O6 Eu1 O2 144.08(12) 3_445 . ?
O5 Eu1 O2 78.29(12) 5_666 . ?
O12 Eu1 O2 135.01(11) 7_556 . ?
O13 Eu1 O2 103.09(15) . . ?
O14 Eu1 O2 70.03(15) . . ?
O11 Eu1 O1 135.21(11) . . ?
O6 Eu1 O1 145.90(11) 3_445 . ?
O5 Eu1 O1 78.07(11) 5_666 . ?
O12 Eu1 O1 85.65(10) 7_556 . ?
O13 Eu1 O1 71.73(15) . . ?
O14 Eu1 O1 99.02(14) . . ?
O2 Eu1 O1 52.66(9) . . ?
O11 Eu1 C1 111.57(11) . . ?
O6 Eu1 C1 153.54(13) 3_445 . ?
O5 Eu1 C1 79.28(12) 5_666 . ?
O12 Eu1 C1 111.35(11) 7_556 . ?
O13 Eu1 C1 85.18(15) . . ?
O14 Eu1 C1 82.08(15) . . ?
O2 Eu1 C1 26.54(10) . . ?
O1 Eu1 C1 26.35(10) . . ?
O11 Eu1 O11 78.63(10) . 7_556 ?
O6 Eu1 O11 62.93(11) 3_445 7_556 ?
O5 Eu1 O11 66.79(11) 5_666 7_556 ?
O12 Eu1 O11 45.84(9) 7_556 7_556 ?
O13 Eu1 O11 109.18(14) . 7_556 ?
O14 Eu1 O11 135.56(13) . 7_556 ?
O2 Eu1 O11 143.88(12) . 7_556 ?
O1 Eu1 O11 124.05(10) . 7_556 ?
C1 Eu1 O11 141.93(12) . 7_556 ?
O11 Eu1 C28 102.24(11) . 7_556 ?
O6 Eu1 C28 68.81(12) 3_445 7_556 ?
O5 Eu1 C28 71.90(13) 5_666 7_556 ?
O12 Eu1 C28 22.31(10) 7_556 7_556 ?
O13 Eu1 C28 90.27(16) . 7_556 ?
O14 Eu1 C28 143.25(16) . 7_556 ?
O2 Eu1 C28 146.60(13) . 7_556 ?
O1 Eu1 C28 105.46(10) . 7_556 ?
C1 Eu1 C28 129.26(12) . 7_556 ?
O11 Eu1 C28 23.61(8) 7_556 7_556 ?
O11 Eu1 Eu1 45.56(8) . 7_556 ?
O6 Eu1 Eu1 63.03(7) 3_445 7_556 ?
O5 Eu1 Eu1 66.25(7) 5_666 7_556 ?
O12 Eu1 Eu1 78.85(7) 7_556 7_556 ?
O13 Eu1 Eu1 132.95(12) . 7_556 ?
O14 Eu1 Eu1 113.61(12) . 7_556 ?
O2 Eu1 Eu1 123.09(8) . 7_556 ?
O1 Eu1 Eu1 143.40(9) . 7_556 ?
C1 Eu1 Eu1 141.07(10) . 7_556 ?
O11 Eu1 Eu1 33.07(5) 7_556 7_556 ?
C28 Eu1 Eu1 56.68(7) 7_556 7_556 ?
O4 Eu2 O3 87.43(12) 7_566 . ?
O4 Eu2 O15 79.94(17) 7_566 . ?
O3 Eu2 O15 78.19(19) . . ?
O4 Eu2 O16 87.45(18) 7_566 . ?
O3 Eu2 O16 150.0(2) . . ?
O15 Eu2 O16 71.8(2) . . ?
O4 Eu2 O10 153.10(13) 7_566 . ?
O3 Eu2 O10 111.97(15) . . ?
O15 Eu2 O10 121.05(18) . . ?
O16 Eu2 O10 84.2(2) . . ?
O4 Eu2 O8 86.00(14) 7_566 8_465 ?
O3 Eu2 O8 80.11(12) . 8_465 ?
O15 Eu2 O8 154.56(17) . 8_465 ?
O16 Eu2 O8 128.96(19) . 8_465 ?
O10 Eu2 O8 79.57(16) . 8_465 ?
O4 Eu2 O9 154.89(12) 7_566 . ?
O3 Eu2 O9 78.61(12) . . ?
O15 Eu2 O9 76.85(18) . . ?
O16 Eu2 O9 94.24(18) . . ?
O10 Eu2 O9 51.63(13) . . ?
O8 Eu2 O9 111.60(15) 8_465 . ?
O4 Eu2 O7 79.33(11) 7_566 8_465 ?
O3 Eu2 O7 131.57(12) . 8_465 ?
O15 Eu2 O7 142.31(18) . 8_465 ?
O16 Eu2 O7 76.18(18) . 8_465 ?
O10 Eu2 O7 73.85(12) . 8_465 ?
O8 Eu2 O7 52.86(10) 8_465 8_465 ?
O9 Eu2 O7 125.42(11) . 8_465 ?
O4 Eu2 C20 82.36(13) 7_566 8_465 ?
O3 Eu2 C20 106.11(13) . 8_465 ?
O15 Eu2 C20 161.58(17) . 8_465 ?
O16 Eu2 C20 102.49(19) . 8_465 ?
O10 Eu2 C20 74.59(15) . 8_465 ?
O8 Eu2 C20 26.49(10) 8_465 8_465 ?
O9 Eu2 C20 121.44(14) . 8_465 ?
O7 Eu2 C20 26.38(10) 8_465 8_465 ?
O4 Eu2 C21 174.50(16) 7_566 . ?
O3 Eu2 C21 97.27(14) . . ?
O15 Eu2 C21 98.17(19) . . ?
O16 Eu2 C21 87.1(2) . . ?
O10 Eu2 C21 25.85(13) . . ?
O8 Eu2 C21 97.59(16) 8_465 . ?
O9 Eu2 C21 25.94(12) . . ?
O7 Eu2 C21 99.49(12) 8_465 . ?
C20 Eu2 C21 98.99(14) 8_465 . ?
O4 Eu2 C40 87.6(2) 7_566 . ?
O3 Eu2 C40 169.1(3) . . ?
O15 Eu2 C40 91.4(3) . . ?
O16 Eu2 C40 19.9(3) . . ?
O10 Eu2 C40 76.0(3) . . ?
O8 Eu2 C40 109.2(3) 8_465 . ?
O9 Eu2 C40 102.3(2) . . ?
O7 Eu2 C40 56.7(3) 8_465 . ?
C20 Eu2 C40 82.8(3) 8_465 . ?
C21 Eu2 C40 87.2(2) . . ?
C1 O1 Eu1 91.5(2) . . ?
C1 O2 Eu1 93.7(2) . . ?
C8 O3 Eu2 152.0(4) . . ?
C8 O4 Eu2 160.6(4) . 7_566 ?
C19 O5 Eu1 136.2(2) . 5_666 ?
C19 O6 Eu1 139.6(3) . 3 ?
C20 O7 Eu2 91.6(2) . 8_566 ?
C20 O8 Eu2 94.7(3) . 8_566 ?
C21 O9 Eu2 92.2(3) . . ?
C21 O10 Eu2 95.7(3) . . ?
C28 O11 Eu1 179.1(4) . . ?
C28 O11 Eu1 79.4(2) . 7_556 ?
Eu1 O11 Eu1 101.37(10) . 7_556 ?
C28 O12 Eu1 110.7(2) . 7_556 ?
C31 O13 Eu1 133.9(6) . . ?
C34 O14 C34A 53.9(10) . . ?
C34 O14 Eu1 157.3(10) . . ?
C34A O14 Eu1 148.1(9) . . ?
C37 O15 Eu2 154.7(6) . . ?
C40 O16 Eu2 118.8(9) . . ?
O1 C1 O2 121.1(4) . . ?
O1 C1 C2 119.8(3) . . ?
O2 C1 C2 119.1(4) . . ?
O1 C1 Eu1 62.1(2) . . ?
O2 C1 Eu1 59.8(2) . . ?
C2 C1 Eu1 168.9(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.3(3) . . ?
C2 C3 C4 120.5(4) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C9 119.6(3) . . ?
C3 C4 C9 121.3(4) . . ?
C4 C5 C6 120.9(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C8 121.3(3) . . ?
C5 C6 C8 119.4(3) . . ?
C6 C7 C2 120.7(3) . . ?
O3 C8 O4 123.6(4) . . ?
O3 C8 C6 117.7(3) . . ?
O4 C8 C6 118.7(4) . . ?
C10 C9 C4 174.3(5) . . ?
C9 C10 C11 176.6(6) . . ?
C12 C11 C10 177.2(6) . . ?
C11 C12 C13 173.7(6) . . ?
C18 C13 C12 121.5(4) . . ?
C18 C13 C14 119.7(3) . . ?
C12 C13 C14 118.7(4) . . ?
C15 C14 C13 119.5(4) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 C19 119.7(3) . . ?
C14 C15 C19 120.5(4) . . ?
C15 C16 C17 121.2(3) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C20 121.1(4) . . ?
C16 C17 C20 119.9(3) . . ?
C17 C18 C13 120.7(4) . . ?
O6 C19 O5 125.2(4) . . ?
O6 C19 C15 116.8(4) . . ?
O5 C19 C15 118.0(3) . . ?
O7 C20 O8 120.7(4) . . ?
O7 C20 C17 119.7(3) . . ?
O8 C20 C17 119.6(4) . . ?
O7 C20 Eu2 62.0(2) . 8_566 ?
O8 C20 Eu2 58.8(2) . 8_566 ?
C17 C20 Eu2 178.1(3) . 8_566 ?
O9 C21 O10 119.7(5) . . ?
O9 C21 C22 121.2(4) . . ?
O10 C21 C22 119.1(4) . . ?
O9 C21 Eu2 61.8(3) . . ?
O10 C21 Eu2 58.4(3) . . ?
C22 C21 Eu2 174.3(4) . . ?
C27 C22 C23 120.5(4) . . ?
C27 C22 C21 117.5(4) . . ?
C23 C22 C21 122.0(4) . . ?
C22 C23 C24 119.9(4) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 C28 118.1(3) . . ?
C23 C24 C28 121.5(3) . . ?
C24 C25 C26 119.5(4) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 C29 121.0(4) . . ?
C27 C26 C29 118.6(4) . . ?
C22 C27 C26 119.3(4) . . ?
O12 C28 O11 123.5(4) . . ?
O12 C28 C24 117.9(3) . . ?
O11 C28 C24 118.5(4) . . ?
O12 C28 Eu1 46.94(19) . 7_556 ?
O11 C28 Eu1 77.0(2) . 7_556 ?
C24 C28 Eu1 162.8(3) . 7_556 ?
C30 C29 C26 175.9(7) . . ?
C29 C30 C30 177.4(5) . 2 ?
O13 C31 N1 125.5(10) . . ?
O14 C34 N2 130.0(17) . . ?
O14 C34A N2A 134.7(16) . . ?
O15 C37 N3 135.2(11) . . ?
O16 C40 N4 116.5(14) . . ?
O16 C40 Eu2 41.3(7) . . ?
N4 C40 Eu2 157.7(11) . . ?
C31 N1 C33 125.0(11) . . ?
C31 N1 C32 115.1(10) . . ?
C33 N1 C32 119.8(11) . . ?
C34 N2 C36 126.5(15) . . ?
C34 N2 C35 110.7(15) . . ?
C36 N2 C35 122.8(15) . . ?
C34A N2A C36A 119.0(15) . . ?
C34A N2A C35A 124.3(15) . . ?
C36A N2A C35A 116.0(14) . . ?
C37 N3 C38 124.2(11) . . ?
C37 N3 C39 121.7(12) . . ?
C38 N3 C39 111.1(12) . . ?
C40 N4 C41 115.7(13) . . ?
C40 N4 C42 102.9(14) . . ?
C41 N4 C42 119.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        35.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.186
_refine_diff_density_min         -2.888
_refine_diff_density_rms         0.191
# 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 -0.006 1565 279 ' '
2 0.000 0.500 -0.023 581 107 ' '
3 0.500 0.500 0.042 1565 279 ' '
4 0.500 0.000 -0.016 581 107 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qq
_database_code_depnum_ccdc_archive 'CCDC 1478790'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-10-24 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 H37 N4 O16 Tb2'
_chemical_formula_weight         1171.60

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'
Cl Cl 0.1484 0.1585 '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   C2/c

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

_cell_length_a                   29.9342(11)
_cell_length_b                   21.1600(7)
_cell_length_c                   19.5148(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9350(10)
_cell_angle_gamma                90.00
_cell_volume                     12331.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9335
_cell_measurement_theta_min      2.3603
_cell_measurement_theta_max      27.5184

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4600
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.6659
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10812
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10812
_reflns_number_gt                9264
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1039P)²+97.4355P] 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         10812
_refine_ls_number_parameters     728
_refine_ls_number_restraints     1371
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.223680(9) 0.174220(12) 0.441800(15) 0.03136(12) Uani 1 1 d . . .
Tb2 Tb 0.318850(11) -0.169140(13) 0.537570(16) 0.03956(13) Uani 1 1 d DU . .
O1 O 0.22008(16) 0.0679(2) 0.4869(3) 0.0602(15) Uani 1 1 d . B .
O2 O 0.15986(15) 0.1007(2) 0.4279(3) 0.0487(12) Uani 1 1 d . B .
O3 O 0.24251(18) -0.1611(2) 0.5321(3) 0.0583(14) Uani 1 1 d . A .
O4 O 0.18995(18) -0.2289(2) 0.4982(3) 0.0580(13) Uani 1 1 d . . .
O5 O -0.12742(15) -0.2770(2) 0.1198(2) 0.0442(10) Uani 1 1 d . . .
O6 O -0.19564(16) -0.2921(3) 0.1496(3) 0.0669(16) Uani 1 1 d . . .
O7 O -0.18837(15) -0.1907(2) 0.4551(2) 0.0458(10) Uani 1 1 d . . .
O8 O -0.23141(15) -0.2546(2) 0.3871(2) 0.0469(11) Uani 1 1 d . . .
O9 O 0.3460(12) -0.0891(7) 0.6143(8) 0.061(6) Uani 0.52(6) 1 d PDU A 1
O9A O 0.3656(12) -0.0872(7) 0.593(3) 0.091(11) Uani 0.48(6) 1 d PD A 2
O10 O 0.3129(9) -0.0552(10) 0.5220(10) 0.045(5) Uani 0.52(6) 1 d PD A 1
O10A O 0.3016(8) -0.0530(15) 0.543(2) 0.084(10) Uani 0.48(6) 1 d PD A 2
O11 O 0.28407(15) 0.1858(2) 0.5201(3) 0.0486(11) Uani 1 1 d U A .
O12 O 0.32892(15) 0.2448(2) 0.5875(3) 0.0486(11) Uani 1 1 d U . .
O17 O 0.2039(3) 0.1600(4) 0.3216(3) 0.088(2) Uani 1 1 d U B .
O18 O 0.3867(3) -0.1584(7) 0.4886(9) 0.093(5) Uani 0.546(7) 1 d PDU A 1
O18A O 0.3818(5) -0.1833(9) 0.4775(10) 0.098(6) Uani 0.454(7) 1 d PDU A 2
O19 O 0.2814(6) 0.1086(9) 0.4005(9) 0.100(4) Uani 0.554(8) 1 d PDU B 1
O19A O 0.2749(7) 0.1105(11) 0.3823(12) 0.100(4) Uani 0.446(8) 1 d PDU B 2
O20 O 0.3016(4) -0.1522(4) 0.4211(3) 0.118(3) Uani 1 1 d D A .
C1 C 0.1824(2) 0.0572(3) 0.4566(3) 0.0420(7) Uani 1 1 d U B .
C2 C 0.1657(2) -0.0092(3) 0.4538(3) 0.0422(6) Uani 1 1 d U . .
C3 C 0.1234(2) -0.0222(3) 0.4231(3) 0.0427(6) Uani 1 1 d U B .
H3A H 0.1056 0.0107 0.4053 0.051 Uiso 1 1 calc R . .
C4 C 0.1076(2) -0.0834(3) 0.4189(3) 0.0427(6) Uani 1 1 d U . .
C5 C 0.1344(2) -0.1328(3) 0.4463(3) 0.0429(6) Uani 1 1 d U B .
H5A H 0.1237 -0.1741 0.4440 0.051 Uiso 1 1 calc R . .
C6 C 0.1764(2) -0.1209(3) 0.4765(3) 0.0422(6) Uani 1 1 d U . .
C7 C 0.1921(2) -0.0587(3) 0.4810(3) 0.0421(6) Uani 1 1 d U B .
H7A H 0.2202 -0.0502 0.5022 0.051 Uiso 1 1 calc R . .
C8 C 0.2050(2) -0.1741(3) 0.5042(4) 0.0419(7) Uani 1 1 d U A .
C9 C 0.0638(2) -0.0983(3) 0.3881(4) 0.0443(6) Uani 1 1 d U B .
C10 C 0.0279(2) -0.1155(3) 0.3642(4) 0.0450(6) Uani 1 1 d U . .
C11 C -0.0136(2) -0.1363(3) 0.3413(4) 0.0465(6) Uani 1 1 d U B .
C12 C -0.0500(2) -0.1568(3) 0.3232(4) 0.0461(6) Uani 1 1 d U . .
C13 C -0.0929(2) -0.1852(3) 0.3067(4) 0.0456(6) Uani 1 1 d U B .
C14 C -0.1040(2) -0.2129(3) 0.2441(4) 0.0456(6) Uani 1 1 d U . .
H14A H -0.0837 -0.2118 0.2101 0.055 Uiso 1 1 calc R B .
C15 C -0.1447(2) -0.2420(3) 0.2310(3) 0.0450(6) Uani 1 1 d U B .
C16 C -0.1749(2) -0.2441(3) 0.2814(3) 0.0448(6) Uani 1 1 d U . .
H16A H -0.2024 -0.2640 0.2725 0.054 Uiso 1 1 calc R B .
C17 C -0.1646(2) -0.2167(3) 0.3454(4) 0.0450(6) Uani 1 1 d U B .
C18 C -0.1239(2) -0.1876(3) 0.3589(4) 0.0458(6) Uani 1 1 d U . .
H18A H -0.1167 -0.1695 0.4017 0.055 Uiso 1 1 calc R B .
C19 C -0.1568(2) -0.2726(3) 0.1627(4) 0.0449(7) Uani 1 1 d U . .
C20 C -0.1971(2) -0.2207(3) 0.3999(4) 0.0448(7) Uani 1 1 d U . .
C21 C 0.3367(10) -0.0436(5) 0.5753(12) 0.0676(8) Uani 0.52(6) 1 d PDU A 1
C21A C 0.3384(9) -0.0443(5) 0.5751(18) 0.0682(8) Uani 0.48(6) 1 d PDU A 2
C22 C 0.3516(3) 0.0215(3) 0.5935(5) 0.0645(7) Uani 1 1 d DU . .
C23 C 0.3905(3) 0.0297(4) 0.6357(5) 0.0653(7) Uani 1 1 d U A .
H23A H 0.4063 -0.0054 0.6531 0.078 Uiso 1 1 calc R . .
C24 C 0.4059(3) 0.0908(4) 0.6521(5) 0.0649(7) Uani 1 1 d U . .
C25 C 0.3817(3) 0.1429(4) 0.6275(4) 0.0640(8) Uani 1 1 d U A .
H25A H 0.3918 0.1835 0.6386 0.077 Uiso 1 1 calc R . .
C26 C 0.3427(3) 0.1349(4) 0.5868(5) 0.0637(7) Uani 1 1 d U . .
C27 C 0.3276(3) 0.0743(4) 0.5695(5) 0.0664(7) Uani 1 1 d U A .
H27A H 0.3014 0.0691 0.5417 0.080 Uiso 1 1 calc R . .
C28 C 0.3168(3) 0.1922(4) 0.5630(5) 0.0620(8) Uani 1 1 d U A .
C29 C 0.4457(3) 0.0972(4) 0.6966(5) 0.0653(8) Uani 1 1 d U A .
C30 C 0.4802(3) 0.0993(4) 0.7304(5) 0.0659(9) Uani 1 1 d U . .
C41 C 0.1709(8) 0.1694(10) 0.2854(12) 0.188(4) Uani 1 1 d U . .
H41 H 0.1459 0.1804 0.3085 0.226 Uiso 1 1 calc R B .
C42 C 0.2040(7) 0.1544(11) 0.1838(10) 0.190(5) Uani 1 1 d DU . .
H42A H 0.2293 0.1479 0.2160 0.286 Uiso 1 1 calc R B .
H42B H 0.2097 0.1896 0.1547 0.286 Uiso 1 1 calc R . .
H42C H 0.1992 0.1171 0.1562 0.286 Uiso 1 1 calc R . .
C43 C 0.1244(7) 0.1727(10) 0.1745(11) 0.191(5) Uani 1 1 d DU . .
H43A H 0.0990 0.1804 0.2007 0.287 Uiso 1 1 calc R B .
H43B H 0.1199 0.1343 0.1488 0.287 Uiso 1 1 calc R . .
H43C H 0.1279 0.2073 0.1434 0.287 Uiso 1 1 calc R . .
C44 C 0.4243(4) -0.1813(7) 0.5073(8) 0.0891(12) Uani 0.546(7) 1 d PDU A 1
H44A H 0.4278 -0.1979 0.5515 0.107 Uiso 0.546(7) 1 calc PR A 1
C44A C 0.4083(5) -0.1373(8) 0.4885(9) 0.0830(10) Uani 0.454(7) 1 d PDU A 2
H44B H 0.4029 -0.1038 0.5176 0.100 Uiso 0.454(7) 1 calc PR A 2
C45 C 0.4524(7) -0.1619(9) 0.3984(8) 0.0927(13) Uani 0.546(7) 1 d PDU A 1
H45A H 0.4344 -0.1244 0.3975 0.139 Uiso 0.546(7) 1 calc PR A 1
H45B H 0.4372 -0.1942 0.3712 0.139 Uiso 0.546(7) 1 calc PR A 1
H45C H 0.4807 -0.1528 0.3800 0.139 Uiso 0.546(7) 1 calc PR A 1
C45A C 0.4401(7) -0.2049(8) 0.4165(12) 0.0924(13) Uani 0.454(7) 1 d PDU A 2
H45D H 0.4627 -0.2100 0.3843 0.139 Uiso 0.454(7) 1 calc PR A 2
H45E H 0.4110 -0.2063 0.3926 0.139 Uiso 0.454(7) 1 calc PR A 2
H45F H 0.4427 -0.2384 0.4498 0.139 Uiso 0.454(7) 1 calc PR A 2
C46 C 0.4998(5) -0.2173(9) 0.4940(10) 0.0920(14) Uani 0.546(7) 1 d PDU A 1
H46A H 0.4982 -0.2268 0.5419 0.138 Uiso 0.546(7) 1 calc PR A 1
H46B H 0.5256 -0.1915 0.4880 0.138 Uiso 0.546(7) 1 calc PR A 1
H46C H 0.5022 -0.2560 0.4687 0.138 Uiso 0.546(7) 1 calc PR A 1
C46A C 0.4850(6) -0.1229(8) 0.4644(12) 0.0915(14) Uani 0.454(7) 1 d PDU A 2
H46D H 0.4850 -0.0886 0.4966 0.137 Uiso 0.454(7) 1 calc PR A 2
H46E H 0.4967 -0.1085 0.4225 0.137 Uiso 0.454(7) 1 calc PR A 2
H46F H 0.5035 -0.1565 0.4835 0.137 Uiso 0.454(7) 1 calc PR A 2
C47 C 0.2975(5) 0.1004(7) 0.3440(8) 0.0875(13) Uani 0.554(8) 1 d PDU B 1
H47A H 0.2913 0.1292 0.3086 0.105 Uiso 0.554(8) 1 calc PR B 1
C47A C 0.3051(6) 0.0708(8) 0.3894(9) 0.0842(11) Uani 0.446(8) 1 d PDU B 2
H47B H 0.3038 0.0412 0.4245 0.101 Uiso 0.446(8) 1 calc PR B 2
C48 C 0.3541(5) 0.0644(9) 0.2769(7) 0.0896(14) Uani 0.554(8) 1 d PDU B 1
H48A H 0.3368 0.0650 0.2337 0.134 Uiso 0.554(8) 1 calc PR B 1
H48B H 0.3770 0.0327 0.2758 0.134 Uiso 0.554(8) 1 calc PR B 1
H48C H 0.3677 0.1050 0.2852 0.134 Uiso 0.554(8) 1 calc PR B 1
C48A C 0.3236(7) 0.0808(10) 0.2762(8) 0.0890(14) Uani 0.446(8) 1 d PDU B 2
H48D H 0.3114 0.1227 0.2730 0.133 Uiso 0.446(8) 1 calc PR B 2
H48E H 0.3007 0.0507 0.2623 0.133 Uiso 0.446(8) 1 calc PR B 2
H48F H 0.3479 0.0773 0.2467 0.133 Uiso 0.446(8) 1 calc PR B 2
C49 C 0.3564(5) 0.0504(9) 0.3974(7) 0.0874(13) Uani 0.554(8) 1 d PDU B 1
H49A H 0.3405 0.0401 0.4370 0.131 Uiso 0.554(8) 1 calc PR B 1
H49B H 0.3693 0.0918 0.4030 0.131 Uiso 0.554(8) 1 calc PR B 1
H49C H 0.3797 0.0199 0.3925 0.131 Uiso 0.554(8) 1 calc PR B 1
C49A C 0.3613(7) 0.0039(8) 0.3529(11) 0.0909(13) Uani 0.446(8) 1 d PDU B 2
H49D H 0.3731 -0.0035 0.3992 0.136 Uiso 0.446(8) 1 calc PR B 2
H49E H 0.3851 0.0017 0.3224 0.136 Uiso 0.446(8) 1 calc PR B 2
H49F H 0.3392 -0.0275 0.3402 0.136 Uiso 0.446(8) 1 calc PR B 2
C50 C 0.2866(6) -0.1668(9) 0.3630(6) 0.1058(17) Uani 0.491(10) 1 d PDU A 1
H50A H 0.2562 -0.1763 0.3589 0.127 Uiso 0.491(10) 1 calc PR A 1
C50A C 0.3080(6) -0.1675(9) 0.3617(6) 0.1061(17) Uani 0.509(10) 1 d PDU A 2
H50B H 0.3307 -0.1963 0.3547 0.127 Uiso 0.509(10) 1 calc PR A 2
C51 C 0.2808(8) -0.1852(13) 0.2420(8) 0.1061(18) Uani 0.491(10) 1 d PDU A 1
H51A H 0.2500 -0.1899 0.2521 0.159 Uiso 0.491(10) 1 calc PR A 1
H51B H 0.2911 -0.2238 0.2227 0.159 Uiso 0.491(10) 1 calc PR A 1
H51C H 0.2834 -0.1514 0.2098 0.159 Uiso 0.491(10) 1 calc PR A 1
C51A C 0.2972(8) -0.1603(12) 0.2387(8) 0.1063(18) Uani 0.509(10) 1 d PDU A 2
H51D H 0.3241 -0.1851 0.2425 0.159 Uiso 0.509(10) 1 calc PR A 2
H51E H 0.3026 -0.1220 0.2141 0.159 Uiso 0.509(10) 1 calc PR A 2
H51F H 0.2738 -0.1839 0.2143 0.159 Uiso 0.509(10) 1 calc PR A 2
C52 C 0.3556(6) -0.1642(11) 0.3035(12) 0.1028(15) Uani 0.491(10) 1 d PDU A 1
H52A H 0.3685 -0.1585 0.3495 0.154 Uiso 0.491(10) 1 calc PR A 1
H52B H 0.3623 -0.1282 0.2762 0.154 Uiso 0.491(10) 1 calc PR A 1
H52C H 0.3679 -0.2015 0.2841 0.154 Uiso 0.491(10) 1 calc PR A 1
C52A C 0.2450(6) -0.1063(10) 0.3144(11) 0.1066(18) Uani 0.509(10) 1 d PDU A 2
H52D H 0.2422 -0.0979 0.3622 0.160 Uiso 0.509(10) 1 calc PR A 2
H52E H 0.2187 -0.1282 0.2958 0.160 Uiso 0.509(10) 1 calc PR A 2
H52F H 0.2479 -0.0671 0.2903 0.160 Uiso 0.509(10) 1 calc PR A 2
N1 N 0.1645(6) 0.1671(9) 0.2208(9) 0.189(4) Uani 1 1 d DU B .
N2 N 0.4600(4) -0.1840(6) 0.4691(7) 0.0895(12) Uani 0.546(7) 1 d PDU A 1
N2A N 0.4463(5) -0.1424(7) 0.4523(8) 0.0892(12) Uani 0.454(7) 1 d PDU A 2
N3 N 0.3241(4) 0.0494(6) 0.3335(6) 0.0879(12) Uani 0.554(8) 1 d PDU B 1
N3A N 0.3403(5) 0.0679(7) 0.3482(8) 0.0879(13) Uani 0.446(8) 1 d PDU B 2
N4 N 0.3076(6) -0.1710(9) 0.3047(7) 0.1059(17) Uani 0.491(10) 1 d PDU A 1
N4A N 0.2840(6) -0.1449(8) 0.3065(6) 0.1060(17) Uani 0.509(10) 1 d PDU A 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 O11 2.299(4) . ?
Tb1 O8 2.327(4) 3 ?
Tb1 O7 2.362(5) 5_556 ?
Tb1 O12 2.370(4) 7_556 ?
Tb1 O17 2.399(7) . ?
Tb1 O19A 2.400(17) . ?
Tb1 O19 2.400(14) . ?
Tb1 O1 2.421(4) . ?
Tb1 O2 2.464(4) . ?
Tb1 C1 2.791(6) . ?
Tb2 O4 2.277(5) 7_546 ?
Tb2 O3 2.287(5) . ?
Tb2 O18A 2.306(9) . ?
Tb2 O18 2.316(8) . ?
Tb2 O20 2.324(7) . ?
Tb2 O9 2.368(18) . ?
Tb2 O6 2.402(5) 8_546 ?
Tb2 O10 2.44(2) . ?
Tb2 O9A 2.436(16) . ?
Tb2 O5 2.471(4) 8_546 ?
Tb2 O10A 2.51(3) . ?
Tb2 C19 2.788(6) 8_546 ?
O1 C1 1.257(7) . ?
O2 C1 1.251(8) . ?
O3 C8 1.245(8) . ?
O4 C8 1.248(7) . ?
O4 Tb2 2.277(5) 7_546 ?
O5 C19 1.259(8) . ?
O5 Tb2 2.471(4) 8_445 ?
O6 C19 1.243(7) . ?
O6 Tb2 2.402(5) 8_445 ?
O7 C20 1.262(8) . ?
O7 Tb1 2.362(5) 5_556 ?
O8 C20 1.263(7) . ?
O8 Tb1 2.327(4) 3_445 ?
O9 C21 1.247(10) . ?
O9A C21A 1.253(10) . ?
O10 C21 1.245(10) . ?
O10A C21A 1.246(10) . ?
O11 C28 1.250(8) . ?
O12 C28 1.256(9) . ?
O12 Tb1 2.370(4) 7_556 ?
O17 C41 1.19(2) . ?
O18 C44 1.257(10) . ?
O18A C44A 1.265(10) . ?
O19 C47 1.244(10) . ?
O19A C47A 1.235(10) . ?
O20 C50 1.229(10) . ?
O20 C50A 1.231(10) . ?
C1 C2 1.492(8) . ?
C2 C3 1.389(8) . ?
C2 C7 1.394(9) . ?
C3 C4 1.381(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.401(9) . ?
C4 C9 1.439(8) . ?
C5 C6 1.374(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.399(8) . ?
C6 C8 1.493(9) . ?
C7 H7A 0.9300 . ?
C9 C10 1.197(9) . ?
C10 C11 1.365(8) . ?
C11 C12 1.204(9) . ?
C12 C13 1.432(9) . ?
C13 C14 1.376(9) . ?
C13 C18 1.425(10) . ?
C14 C15 1.375(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(9) . ?
C15 C19 1.503(9) . ?
C16 C17 1.391(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.375(8) . ?
C17 C20 1.492(9) . ?
C18 H18A 0.9300 . ?
C19 Tb2 2.788(6) 8_445 ?
C21 C22 1.482(9) . ?
C21A C22 1.485(10) . ?
C22 C23 1.391(10) . ?
C22 C27 1.391(10) . ?
C23 C24 1.403(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(10) . ?
C24 C29 1.432(10) . ?
C25 C26 1.375(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.394(11) . ?
C26 C28 1.497(11) . ?
C27 H27A 0.9300 . ?
C29 C30 1.188(10) . ?
C30 C30 1.365(14) 2_656 ?
C41 N1 1.26(2) . ?
C41 H41 0.9300 . ?
C42 N1 1.453(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N1 1.455(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N2 1.346(9) . ?
C44 H44A 0.9300 . ?
C44A N2A 1.382(10) . ?
C44A H44B 0.9300 . ?
C45 N2 1.460(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45A N2A 1.501(10) . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46 N2 1.440(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46A N2A 1.238(16) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47 N3 1.365(9) . ?
C47 H47A 0.9300 . ?
C47A N3A 1.371(10) . ?
C47A H47B 0.9300 . ?
C48 N3 1.504(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48A N3A 1.484(10) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49 N3 1.525(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49A N3A 1.492(10) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50 N4 1.340(9) . ?
C50 H50A 0.9300 . ?
C50A N4A 1.341(9) . ?
C50A H50B 0.9300 . ?
C51 N4 1.449(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51A N4A 1.444(9) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52 N4 1.445(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52A N4A 1.444(9) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 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
O11 Tb1 O8 77.48(16) . 3 ?
O11 Tb1 O7 78.20(17) . 5_556 ?
O8 Tb1 O7 126.98(16) 3 5_556 ?
O11 Tb1 O12 124.21(17) . 7_556 ?
O8 Tb1 O12 79.42(17) 3 7_556 ?
O7 Tb1 O12 76.69(17) 5_556 7_556 ?
O11 Tb1 O17 142.5(2) . . ?
O8 Tb1 O17 75.19(19) 3 . ?
O7 Tb1 O17 139.2(2) 5_556 . ?
O12 Tb1 O17 74.9(2) 7_556 . ?
O11 Tb1 O19A 83.2(6) . . ?
O8 Tb1 O19A 74.5(7) 3 . ?
O7 Tb1 O19A 146.4(6) 5_556 . ?
O12 Tb1 O19A 136.5(6) 7_556 . ?
O17 Tb1 O19A 65.2(6) . . ?
O11 Tb1 O19 74.5(5) . . ?
O8 Tb1 O19 76.6(5) 3 . ?
O7 Tb1 O19 138.3(5) 5_556 . ?
O12 Tb1 O19 145.0(5) 7_556 . ?
O17 Tb1 O19 74.6(5) . . ?
O19A Tb1 O19 9.4(9) . . ?
O11 Tb1 O1 84.85(16) . . ?
O8 Tb1 O1 144.11(18) 3 . ?
O7 Tb1 O1 78.12(19) 5_556 . ?
O12 Tb1 O1 135.56(17) 7_556 . ?
O17 Tb1 O1 103.0(2) . . ?
O19A Tb1 O1 72.5(6) . . ?
O19 Tb1 O1 68.6(5) . . ?
O11 Tb1 O2 135.15(16) . . ?
O8 Tb1 O2 145.72(15) 3 . ?
O7 Tb1 O2 78.35(16) 5_556 . ?
O12 Tb1 O2 86.13(15) 7_556 . ?
O17 Tb1 O2 71.1(2) . . ?
O19A Tb1 O2 96.2(6) . . ?
O19 Tb1 O2 99.7(5) . . ?
O1 Tb1 O2 53.12(14) . . ?
O11 Tb1 C1 111.06(17) . . ?
O8 Tb1 C1 153.60(18) 3 . ?
O7 Tb1 C1 79.39(18) 5_556 . ?
O12 Tb1 C1 112.01(17) 7_556 . ?
O17 Tb1 C1 84.7(2) . . ?
O19A Tb1 C1 81.6(7) . . ?
O19 Tb1 C1 81.7(5) . . ?
O1 Tb1 C1 26.73(16) . . ?
O2 Tb1 C1 26.62(16) . . ?
O4 Tb2 O3 87.84(19) 7_546 . ?
O4 Tb2 O18A 78.6(5) 7_546 . ?
O3 Tb2 O18A 146.6(5) . . ?
O4 Tb2 O18 93.0(4) 7_546 . ?
O3 Tb2 O18 151.1(4) . . ?
O18A Tb2 O18 14.5(5) . . ?
O4 Tb2 O20 80.4(2) 7_546 . ?
O3 Tb2 O20 77.8(3) . . ?
O18A Tb2 O20 70.0(6) . . ?
O18 Tb2 O20 73.9(5) . . ?
O4 Tb2 O9 154.1(4) 7_546 . ?
O3 Tb2 O9 105.9(8) . . ?
O18A Tb2 O9 99.1(9) . . ?
O18 Tb2 O9 85.3(9) . . ?
O20 Tb2 O9 123.5(4) . . ?
O4 Tb2 O6 86.0(2) 7_546 8_546 ?
O3 Tb2 O6 79.96(18) . 8_546 ?
O18A Tb2 O6 128.5(6) . 8_546 ?
O18 Tb2 O6 128.9(4) . 8_546 ?
O20 Tb2 O6 154.3(3) . 8_546 ?
O9 Tb2 O6 75.2(5) . 8_546 ?
O4 Tb2 O10 153.3(3) 7_546 . ?
O3 Tb2 O10 81.7(6) . . ?
O18A Tb2 O10 96.9(9) . . ?
O18 Tb2 O10 84.8(8) . . ?
O20 Tb2 O10 73.5(5) . . ?
O9 Tb2 O10 52.4(3) . . ?
O6 Tb2 O10 115.8(6) 8_546 . ?
O4 Tb2 O9A 149.5(5) 7_546 . ?
O3 Tb2 O9A 120.6(10) . . ?
O18A Tb2 O9A 81.6(14) . . ?
O18 Tb2 O9A 67.6(15) . . ?
O20 Tb2 O9A 114.0(12) . . ?
O9 Tb2 O9A 17.8(9) . . ?
O6 Tb2 O9A 88.5(14) 8_546 . ?
O10 Tb2 O9A 52.1(5) . . ?
O4 Tb2 O5 79.55(16) 7_546 8_546 ?
O3 Tb2 O5 131.95(17) . 8_546 ?
O18A Tb2 O5 75.6(6) . 8_546 ?
O18 Tb2 O5 76.3(4) . 8_546 ?
O20 Tb2 O5 142.9(3) . 8_546 ?
O9 Tb2 O5 74.9(5) . 8_546 ?
O6 Tb2 O5 53.24(15) 8_546 8_546 ?
O10 Tb2 O5 125.2(3) . 8_546 ?
O9A Tb2 O5 73.2(5) . 8_546 ?
O4 Tb2 O10A 156.6(6) 7_546 . ?
O3 Tb2 O10A 73.8(6) . . ?
O18A Tb2 O10A 108.9(11) . . ?
O18 Tb2 O10A 96.2(10) . . ?
O20 Tb2 O10A 81.6(11) . . ?
O9 Tb2 O10A 48.6(7) . . ?
O6 Tb2 O10A 104.4(12) 8_546 . ?
O10 Tb2 O10A 12.5(9) . . ?
O9A Tb2 O10A 53.1(4) . . ?
O5 Tb2 O10A 123.5(7) 8_546 . ?
O4 Tb2 C19 82.4(2) 7_546 8_546 ?
O3 Tb2 C19 105.91(19) . 8_546 ?
O18A Tb2 C19 102.4(6) . 8_546 ?
O18 Tb2 C19 102.8(4) . 8_546 ?
O20 Tb2 C19 162.2(3) . 8_546 ?
O9 Tb2 C19 72.8(3) . 8_546 ?
O6 Tb2 C19 26.40(17) 8_546 8_546 ?
O10 Tb2 C19 124.0(4) . 8_546 ?
O9A Tb2 C19 79.5(10) . 8_546 ?
O5 Tb2 C19 26.85(16) 8_546 8_546 ?
O10A Tb2 C19 116.1(11) . 8_546 ?
C1 O1 Tb1 93.3(4) . . ?
C1 O2 Tb1 91.4(3) . . ?
C8 O3 Tb2 150.8(5) . . ?
C8 O4 Tb2 160.7(5) . 7_546 ?
C19 O5 Tb2 90.7(4) . 8_445 ?
C19 O6 Tb2 94.4(4) . 8_445 ?
C20 O7 Tb1 136.3(4) . 5_556 ?
C20 O8 Tb1 139.8(4) . 3_445 ?
C21 O9 Tb2 96.5(10) . . ?
C21A O9A Tb2 92.7(9) . . ?
C21 O10 Tb2 93.3(11) . . ?
C21A O10A Tb2 89.3(15) . . ?
C28 O11 Tb1 179.7(6) . . ?
C28 O12 Tb1 112.3(4) . 7_556 ?
C41 O17 Tb1 134.3(14) . . ?
C44 O18 Tb2 129.4(11) . . ?
C44A O18A Tb2 109.9(11) . . ?
C47 O19 Tb1 135.2(13) . . ?
C47A O19A Tb1 144.6(17) . . ?
C50 O20 C50A 30.2(12) . . ?
C50 O20 Tb2 154.9(10) . . ?
C50A O20 Tb2 147.3(10) . . ?
O2 C1 O1 121.1(6) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 C2 118.4(6) . . ?
O2 C1 Tb1 61.9(3) . . ?
O1 C1 Tb1 60.0(3) . . ?
C2 C1 Tb1 169.1(5) . . ?
C3 C2 C7 119.5(6) . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 120.8(5) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 C9 122.0(6) . . ?
C5 C4 C9 118.5(6) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 C8 120.1(6) . . ?
C7 C6 C8 120.3(5) . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
O3 C8 O4 123.8(6) . . ?
O3 C8 C6 118.1(5) . . ?
O4 C8 C6 118.2(6) . . ?
C10 C9 C4 174.9(7) . . ?
C9 C10 C11 176.1(8) . . ?
C12 C11 C10 177.0(8) . . ?
C11 C12 C13 174.7(8) . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 C12 122.4(6) . . ?
C18 C13 C12 118.2(6) . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 C19 120.9(6) . . ?
C16 C15 C19 119.3(5) . . ?
C15 C16 C17 120.8(6) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 C20 120.1(6) . . ?
C16 C17 C20 120.1(5) . . ?
C17 C18 C13 119.5(6) . . ?
C17 C18 H18A 120.3 . . ?
C13 C18 H18A 120.3 . . ?
O6 C19 O5 121.6(6) . . ?
O6 C19 C15 119.3(6) . . ?
O5 C19 C15 119.0(5) . . ?
O6 C19 Tb2 59.2(3) . 8_445 ?
O5 C19 Tb2 62.4(3) . 8_445 ?
C15 C19 Tb2 178.5(5) . 8_445 ?
O7 C20 O8 124.9(6) . . ?
O7 C20 C17 118.2(5) . . ?
O8 C20 C17 116.8(6) . . ?
O10 C21 O9 116.6(15) . . ?
O10 C21 C22 121.9(15) . . ?
O9 C21 C22 121.4(14) . . ?
O10 C21 Tb2 60.3(10) . . ?
O9 C21 Tb2 57.2(9) . . ?
C22 C21 Tb2 173(2) . . ?
O10A C21A O9A 124.8(18) . . ?
O10A C21A C22 118.2(19) . . ?
O9A C21A C22 117.0(15) . . ?
O10A C21A Tb2 64.2(14) . . ?
O9A C21A Tb2 60.6(8) . . ?
C22 C21A Tb2 176(2) . . ?
C23 C22 C27 119.4(6) . . ?
C23 C22 C21 118.8(9) . . ?
C27 C22 C21 121.7(9) . . ?
C23 C22 C21A 117.2(9) . . ?
C27 C22 C21A 123.3(9) . . ?
C21 C22 C21A 2(2) . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 C29 121.8(7) . . ?
C23 C24 C29 118.2(7) . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 120.1(7) . . ?
C25 C26 C28 118.7(7) . . ?
C27 C26 C28 121.1(6) . . ?
C22 C27 C26 120.4(7) . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
O11 C28 O12 122.9(7) . . ?
O11 C28 C26 119.2(7) . . ?
O12 C28 C26 118.0(6) . . ?
C30 C29 C24 174.9(10) . . ?
C29 C30 C30 177.9(6) . 2_656 ?
O17 C41 N1 131(3) . . ?
O17 C41 H41 114.7 . . ?
N1 C41 H41 114.7 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O18 C44 N2 125.7(13) . . ?
O18 C44 H44A 117.1 . . ?
N2 C44 H44A 117.1 . . ?
O18A C44A N2A 112.5(11) . . ?
O18A C44A Tb2 46.6(8) . . ?
N2A C44A Tb2 159.1(10) . . ?
O18A C44A H44B 123.7 . . ?
N2A C44A H44B 123.7 . . ?
Tb2 C44A H44B 77.1 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2A C45A H45D 109.5 . . ?
N2A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
N2A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2A C46A H46D 109.5 . . ?
N2A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
N2A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O19 C47 N3 120.6(12) . . ?
O19 C47 H47A 119.7 . . ?
N3 C47 H47A 119.7 . . ?
O19A C47A N3A 123.4(15) . . ?
O19A C47A H47B 118.3 . . ?
N3A C47A H47B 118.3 . . ?
N3 C48 H48A 109.5 . . ?
N3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3A C48A H48D 109.5 . . ?
N3A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
N3A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3A C49A H49D 109.5 . . ?
N3A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
N3A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
O20 C50 N4 129.6(15) . . ?
O20 C50 H50A 115.2 . . ?
N4 C50 H50A 115.2 . . ?
O20 C50A N4A 123.6(13) . . ?
O20 C50A H50B 118.2 . . ?
N4A C50A H50B 118.2 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4A C51A H51D 109.5 . . ?
N4A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
N4A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4A C52A H52D 109.5 . . ?
N4A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
N4A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C41 N1 C42 115.4(19) . . ?
C41 N1 C43 133(2) . . ?
C42 N1 C43 111.8(19) . . ?
C44 N2 C46 120.3(11) . . ?
C44 N2 C45 115.6(11) . . ?
C46 N2 C45 123.2(11) . . ?
C46A N2A C44A 132.0(14) . . ?
C46A N2A C45A 117.8(13) . . ?
C44A N2A C45A 103.1(11) . . ?
C47 N3 C48 109.2(11) . . ?
C47 N3 C49 102.1(10) . . ?
C48 N3 C49 102.7(10) . . ?
C47A N3A C48A 108.9(12) . . ?
C47A N3A C49A 110.0(12) . . ?
C48A N3A C49A 109.8(12) . . ?
C50 N4 C52 122.2(12) . . ?
C50 N4 C51 117.7(12) . . ?
C52 N4 C51 120.1(12) . . ?
C50A N4A C52A 120.5(12) . . ?
C50A N4A C51A 119.4(12) . . ?
C52A N4A C51A 120.0(12) . . ?

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 Tb1 O1 C1 169.0(5) . . . . ?
O8 Tb1 O1 C1 -130.8(4) 3 . . . ?
O7 Tb1 O1 C1 90.0(5) 5_556 . . . ?
O12 Tb1 O1 C1 33.4(6) 7_556 . . . ?
O17 Tb1 O1 C1 -48.2(5) . . . . ?
O19A Tb1 O1 C1 -106.5(8) . . . . ?
O19 Tb1 O1 C1 -115.6(7) . . . . ?
O2 Tb1 O1 C1 5.7(4) . . . . ?
O11 Tb1 O2 C1 -29.8(5) . . . . ?
O8 Tb1 O2 C1 128.5(4) 3 . . . ?
O7 Tb1 O2 C1 -89.5(4) 5_556 . . . ?
O12 Tb1 O2 C1 -166.7(4) 7_556 . . . ?
O17 Tb1 O2 C1 117.9(5) . . . . ?
O19A Tb1 O2 C1 56.9(7) . . . . ?
O19 Tb1 O2 C1 48.0(6) . . . . ?
O1 Tb1 O2 C1 -5.7(4) . . . . ?
O4 Tb2 O3 C8 -36.5(10) 7_546 . . . ?
O18A Tb2 O3 C8 28.9(14) . . . . ?
O18 Tb2 O3 C8 55.9(13) . . . . ?
O20 Tb2 O3 C8 44.1(10) . . . . ?
O9 Tb2 O3 C8 165.8(10) . . . . ?
O6 Tb2 O3 C8 -122.9(10) 8_546 . . . ?
O10 Tb2 O3 C8 118.9(11) . . . . ?
O9A Tb2 O3 C8 155.0(17) . . . . ?
O5 Tb2 O3 C8 -110.4(10) 8_546 . . . ?
O10A Tb2 O3 C8 128.9(15) . . . . ?
C19 Tb2 O3 C8 -117.9(10) 8_546 . . . ?
O4 Tb2 O9 C21 168.3(17) 7_546 . . . ?
O3 Tb2 O9 C21 -72(2) . . . . ?
O18A Tb2 O9 C21 86(3) . . . . ?
O18 Tb2 O9 C21 81(2) . . . . ?
O20 Tb2 O9 C21 14(3) . . . . ?
O6 Tb2 O9 C21 -147(3) 8_546 . . . ?
O10 Tb2 O9 C21 -6.0(17) . . . . ?
O9A Tb2 O9 C21 76(3) . . . . ?
O5 Tb2 O9 C21 158(3) 8_546 . . . ?
O10A Tb2 O9 C21 -21.5(19) . . . . ?
C19 Tb2 O9 C21 -174(3) 8_546 . . . ?
O4 Tb2 O9A C21A 170.1(19) 7_546 . . . ?
O3 Tb2 O9A C21A -33(4) . . . . ?
O18A Tb2 O9A C21A 120(3) . . . . ?
O18 Tb2 O9A C21A 116(3) . . . . ?
O20 Tb2 O9A C21A 57(4) . . . . ?
O9 Tb2 O9A C21A -69(3) . . . . ?
O6 Tb2 O9A C21A -110(3) 8_546 . . . ?
O10 Tb2 O9A C21A 15(2) . . . . ?
O5 Tb2 O9A C21A -162(4) 8_546 . . . ?
O10A Tb2 O9A C21A -1(2) . . . . ?
C19 Tb2 O9A C21A -135(3) 8_546 . . . ?
O4 Tb2 O10 C21 -168.5(17) 7_546 . . . ?
O3 Tb2 O10 C21 124(2) . . . . ?
O18A Tb2 O10 C21 -90(2) . . . . ?
O18 Tb2 O10 C21 -82(2) . . . . ?
O20 Tb2 O10 C21 -157(2) . . . . ?
O9 Tb2 O10 C21 6.0(18) . . . . ?
O6 Tb2 O10 C21 49(2) 8_546 . . . ?
O9A Tb2 O10 C21 -17(2) . . . . ?
O5 Tb2 O10 C21 -13(2) 8_546 . . . ?
O10A Tb2 O10 C21 74(4) . . . . ?
C19 Tb2 O10 C21 20(2) 8_546 . . . ?
O4 Tb2 O10A C21A -167.6(19) 7_546 . . . ?
O3 Tb2 O10A C21A 153(4) . . . . ?
O18A Tb2 O10A C21A -62(4) . . . . ?
O18 Tb2 O10A C21A -55(3) . . . . ?
O20 Tb2 O10A C21A -128(3) . . . . ?
O9 Tb2 O10A C21A 23(2) . . . . ?
O6 Tb2 O10A C21A 78(3) 8_546 . . . ?
O10 Tb2 O10A C21A -79(3) . . . . ?
O9A Tb2 O10A C21A 1(2) . . . . ?
O5 Tb2 O10A C21A 23(4) 8_546 . . . ?
C19 Tb2 O10A C21A 53(4) 8_546 . . . ?
O8 Tb1 O11 C28 133(100) 3 . . . ?
O7 Tb1 O11 C28 1(100) 5_556 . . . ?
O12 Tb1 O11 C28 65(100) 7_556 . . . ?
O17 Tb1 O11 C28 177(100) . . . . ?
O19A Tb1 O11 C28 -151(100) . . . . ?
O19 Tb1 O11 C28 -148(100) . . . . ?
O1 Tb1 O11 C28 -78(100) . . . . ?
O2 Tb1 O11 C28 -59(100) . . . . ?
C1 Tb1 O11 C28 -73(100) . . . . ?
O11 Tb1 O17 C41 -158.2(16) . . . . ?
O8 Tb1 O17 C41 -113.7(17) 3 . . . ?
O7 Tb1 O17 C41 16.5(18) 5_556 . . . ?
O12 Tb1 O17 C41 -30.9(16) 7_556 . . . ?
O19A Tb1 O17 C41 166.7(18) . . . . ?
O19 Tb1 O17 C41 166.4(18) . . . . ?
O1 Tb1 O17 C41 103.2(17) . . . . ?
O2 Tb1 O17 C41 60.1(16) . . . . ?
C1 Tb1 O17 C41 83.6(17) . . . . ?
O4 Tb2 O18 C44 -72.8(16) 7_546 . . . ?
O3 Tb2 O18 C44 -163.9(11) . . . . ?
O18A Tb2 O18 C44 -80(3) . . . . ?
O20 Tb2 O18 C44 -151.9(16) . . . . ?
O9 Tb2 O18 C44 81.2(16) . . . . ?
O6 Tb2 O18 C44 14.5(18) 8_546 . . . ?
O10 Tb2 O18 C44 133.8(16) . . . . ?
O9A Tb2 O18 C44 82.9(17) . . . . ?
O5 Tb2 O18 C44 5.6(15) 8_546 . . . ?
O10A Tb2 O18 C44 128.6(17) . . . . ?
C19 Tb2 O18 C44 10.0(16) 8_546 . . . ?
O4 Tb2 O18A C44A -169.2(16) 7_546 . . . ?
O3 Tb2 O18A C44A 122.8(13) . . . . ?
O18 Tb2 O18A C44A 4(2) . . . . ?
O20 Tb2 O18A C44A 107.0(16) . . . . ?
O9 Tb2 O18A C44A -15.5(16) . . . . ?
O6 Tb2 O18A C44A -93.7(15) 8_546 . . . ?
O10 Tb2 O18A C44A 37.4(16) . . . . ?
O9A Tb2 O18A C44A -12.5(16) . . . . ?
O5 Tb2 O18A C44A -87.2(15) 8_546 . . . ?
O10A Tb2 O18A C44A 33.7(18) . . . . ?
C19 Tb2 O18A C44A -89.7(15) 8_546 . . . ?
O11 Tb1 O19 C47 -132.6(18) . . . . ?
O8 Tb1 O19 C47 -52.1(16) 3 . . . ?
O7 Tb1 O19 C47 176.4(12) 5_556 . . . ?
O12 Tb1 O19 C47 -4(2) 7_556 . . . ?
O17 Tb1 O19 C47 26.0(16) . . . . ?
O19A Tb1 O19 C47 24(5) . . . . ?
O1 Tb1 O19 C47 137.0(18) . . . . ?
O2 Tb1 O19 C47 93.1(17) . . . . ?
C1 Tb1 O19 C47 112.8(17) . . . . ?
O11 Tb1 O19A C47A 40(2) . . . . ?
O8 Tb1 O19A C47A 119(2) 3 . . . ?
O7 Tb1 O19A C47A -17(3) 5_556 . . . ?
O12 Tb1 O19A C47A 174.2(19) 7_556 . . . ?
O17 Tb1 O19A C47A -161(3) . . . . ?
O19 Tb1 O19A C47A 17(5) . . . . ?
O1 Tb1 O19A C47A -47(2) . . . . ?
O2 Tb1 O19A C47A -95(2) . . . . ?
C1 Tb1 O19A C47A -73(2) . . . . ?
O4 Tb2 O20 C50 18(3) 7_546 . . . ?
O3 Tb2 O20 C50 -71(3) . . . . ?
O18A Tb2 O20 C50 100(3) . . . . ?
O18 Tb2 O20 C50 114(3) . . . . ?
O9 Tb2 O20 C50 -173(3) . . . . ?
O6 Tb2 O20 C50 -41(3) 8_546 . . . ?
O10 Tb2 O20 C50 -156(3) . . . . ?
O9A Tb2 O20 C50 170(3) . . . . ?
O5 Tb2 O20 C50 76(3) 8_546 . . . ?
O10A Tb2 O20 C50 -147(3) . . . . ?
C19 Tb2 O20 C50 33(3) 8_546 . . . ?
O4 Tb2 O20 C50A -45(2) 7_546 . . . ?
O3 Tb2 O20 C50A -135(2) . . . . ?
O18A Tb2 O20 C50A 36(2) . . . . ?
O18 Tb2 O20 C50A 51(2) . . . . ?
O9 Tb2 O20 C50A 124(2) . . . . ?
O6 Tb2 O20 C50A -104(2) 8_546 . . . ?
O10 Tb2 O20 C50A 140(2) . . . . ?
O9A Tb2 O20 C50A 107(2) . . . . ?
O5 Tb2 O20 C50A 13(2) 8_546 . . . ?
O10A Tb2 O20 C50A 150(2) . . . . ?
C19 Tb2 O20 C50A -31(3) 8_546 . . . ?
Tb1 O2 C1 O1 10.4(7) . . . . ?
Tb1 O2 C1 C2 -167.8(6) . . . . ?
Tb1 O1 C1 O2 -10.6(7) . . . . ?
Tb1 O1 C1 C2 167.6(5) . . . . ?
O11 Tb1 C1 O2 158.0(4) . . . . ?
O8 Tb1 C1 O2 -97.4(5) 3 . . . ?
O7 Tb1 C1 O2 85.1(4) 5_556 . . . ?
O12 Tb1 C1 O2 14.3(5) 7_556 . . . ?
O17 Tb1 C1 O2 -57.1(4) . . . . ?
O19A Tb1 C1 O2 -122.7(7) . . . . ?
O19 Tb1 C1 O2 -132.2(6) . . . . ?
O1 Tb1 C1 O2 169.8(7) . . . . ?
O11 Tb1 C1 O1 -11.8(5) . . . . ?
O8 Tb1 C1 O1 92.9(6) 3 . . . ?
O7 Tb1 C1 O1 -84.6(5) 5_556 . . . ?
O12 Tb1 C1 O1 -155.4(4) 7_556 . . . ?
O17 Tb1 C1 O1 133.2(5) . . . . ?
O19A Tb1 C1 O1 67.6(7) . . . . ?
O19 Tb1 C1 O1 58.0(6) . . . . ?
O2 Tb1 C1 O1 -169.8(7) . . . . ?
O11 Tb1 C1 C2 -96(2) . . . . ?
O8 Tb1 C1 C2 8(3) 3 . . . ?
O7 Tb1 C1 C2 -169(2) 5_556 . . . ?
O12 Tb1 C1 C2 120(2) 7_556 . . . ?
O17 Tb1 C1 C2 49(2) . . . . ?
O19A Tb1 C1 C2 -17(2) . . . . ?
O19 Tb1 C1 C2 -26(2) . . . . ?
O1 Tb1 C1 C2 -84(2) . . . . ?
O2 Tb1 C1 C2 106(2) . . . . ?
O2 C1 C2 C3 -4.4(10) . . . . ?
O1 C1 C2 C3 177.4(7) . . . . ?
Tb1 C1 C2 C3 -104(2) . . . . ?
O2 C1 C2 C7 175.0(7) . . . . ?
O1 C1 C2 C7 -3.2(10) . . . . ?
Tb1 C1 C2 C7 75(3) . . . . ?
C7 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C2 C3 C4 C9 179.3(7) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C9 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C7 1.1(10) . . . . ?
C4 C5 C6 C8 -178.7(6) . . . . ?
C3 C2 C7 C6 1.0(10) . . . . ?
C1 C2 C7 C6 -178.5(6) . . . . ?
C5 C6 C7 C2 -1.3(10) . . . . ?
C8 C6 C7 C2 178.6(6) . . . . ?
Tb2 O3 C8 O4 61.0(14) . . . . ?
Tb2 O3 C8 C6 -119.1(8) . . . . ?
Tb2 O4 C8 O3 -68.9(17) 7_546 . . . ?
Tb2 O4 C8 C6 111.2(13) 7_546 . . . ?
C5 C6 C8 O3 -178.9(7) . . . . ?
C7 C6 C8 O3 1.2(10) . . . . ?
C5 C6 C8 O4 1.0(11) . . . . ?
C7 C6 C8 O4 -178.9(7) . . . . ?
C3 C4 C9 C10 -174(8) . . . . ?
C5 C4 C9 C10 5(9) . . . . ?
C4 C9 C10 C11 60(16) . . . . ?
C9 C10 C11 C12 -37(23) . . . . ?
C10 C11 C12 C13 7(22) . . . . ?
C11 C12 C13 C14 -121(9) . . . . ?
C11 C12 C13 C18 55(9) . . . . ?
C18 C13 C14 C15 0.7(11) . . . . ?
C12 C13 C14 C15 177.3(7) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C13 C14 C15 C19 -179.6(7) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C19 C15 C16 C17 179.5(6) . . . . ?
C15 C16 C17 C18 -0.4(11) . . . . ?
C15 C16 C17 C20 -178.4(7) . . . . ?
C16 C17 C18 C13 0.7(11) . . . . ?
C20 C17 C18 C13 178.7(6) . . . . ?
C14 C13 C18 C17 -0.9(11) . . . . ?
C12 C13 C18 C17 -177.6(7) . . . . ?
Tb2 O6 C19 O5 1.7(8) 8_445 . . . ?
Tb2 O6 C19 C15 -179.4(6) 8_445 . . . ?
Tb2 O5 C19 O6 -1.7(7) 8_445 . . . ?
Tb2 O5 C19 C15 179.4(6) 8_445 . . . ?
C14 C15 C19 O6 -171.7(7) . . . . ?
C16 C15 C19 O6 9.1(11) . . . . ?
C14 C15 C19 O5 7.2(10) . . . . ?
C16 C15 C19 O5 -172.0(6) . . . . ?
C14 C15 C19 Tb2 168(20) . . . 8_445 ?
C16 C15 C19 Tb2 -11(21) . . . 8_445 ?
Tb1 O7 C20 O8 -2.1(11) 5_556 . . . ?
Tb1 O7 C20 C17 178.3(4) 5_556 . . . ?
Tb1 O8 C20 O7 -39.0(11) 3_445 . . . ?
Tb1 O8 C20 C17 140.5(6) 3_445 . . . ?
C18 C17 C20 O7 8.0(10) . . . . ?
C16 C17 C20 O7 -174.0(6) . . . . ?
C18 C17 C20 O8 -171.6(7) . . . . ?
C16 C17 C20 O8 6.4(10) . . . . ?
Tb2 O10 C21 O9 -10(3) . . . . ?
Tb2 O10 C21 C22 173(3) . . . . ?
Tb2 O9 C21 O10 10(3) . . . . ?
Tb2 O9 C21 C22 -172(2) . . . . ?
O4 Tb2 C21 O10 92(4) 7_546 . . . ?
O3 Tb2 C21 O10 -56(2) . . . . ?
O18A Tb2 C21 O10 93(2) . . . . ?
O18 Tb2 C21 O10 95(2) . . . . ?
O20 Tb2 C21 O10 22(2) . . . . ?
O9 Tb2 C21 O10 -169(3) . . . . ?
O6 Tb2 C21 O10 -137(2) 8_546 . . . ?
O9A Tb2 C21 O10 151(4) . . . . ?
O5 Tb2 C21 O10 169(2) 8_546 . . . ?
O10A Tb2 C21 O10 -29(2) . . . . ?
C19 Tb2 C21 O10 -163(2) 8_546 . . . ?
O4 Tb2 C21 O9 -99(5) 7_546 . . . ?
O3 Tb2 C21 O9 113(2) . . . . ?
O18A Tb2 C21 O9 -98(3) . . . . ?
O18 Tb2 C21 O9 -96(3) . . . . ?
O20 Tb2 C21 O9 -168(2) . . . . ?
O6 Tb2 C21 O9 32(3) 8_546 . . . ?
O10 Tb2 C21 O9 169(3) . . . . ?
O9A Tb2 C21 O9 -39.8(19) . . . . ?
O5 Tb2 C21 O9 -21(3) 8_546 . . . ?
O10A Tb2 C21 O9 140(3) . . . . ?
C19 Tb2 C21 O9 6(3) 8_546 . . . ?
O4 Tb2 C21 C22 -19(13) 7_546 . . . ?
O3 Tb2 C21 C22 -167(10) . . . . ?
O18A Tb2 C21 C22 -18(10) . . . . ?
O18 Tb2 C21 C22 -16(10) . . . . ?
O20 Tb2 C21 C22 -89(10) . . . . ?
O9 Tb2 C21 C22 80(10) . . . . ?
O6 Tb2 C21 C22 112(10) 8_546 . . . ?
O10 Tb2 C21 C22 -111(11) . . . . ?
O9A Tb2 C21 C22 40(10) . . . . ?
O5 Tb2 C21 C22 58(10) 8_546 . . . ?
O10A Tb2 C21 C22 -140(12) . . . . ?
C19 Tb2 C21 C22 85(10) 8_546 . . . ?
Tb2 O10A C21A O9A -2(4) . . . . ?
Tb2 O10A C21A C22 177(3) . . . . ?
Tb2 O9A C21A O10A 2(4) . . . . ?
Tb2 O9A C21A C22 -177(3) . . . . ?
O4 Tb2 C21A O10A 127(5) 7_546 . . . ?
O3 Tb2 C21A O10A -26(3) . . . . ?
O18A Tb2 C21A O10A 123(3) . . . . ?
O18 Tb2 C21A O10A 125(3) . . . . ?
O20 Tb2 C21A O10A 52(3) . . . . ?
O9 Tb2 C21A O10A -137(4) . . . . ?
O6 Tb2 C21A O10A -107(3) 8_546 . . . ?
O10 Tb2 C21A O10A 28(2) . . . . ?
O9A Tb2 C21A O10A -178(4) . . . . ?
O5 Tb2 C21A O10A -161(3) 8_546 . . . ?
C19 Tb2 C21A O10A -134(3) 8_546 . . . ?
O4 Tb2 C21A O9A -55(7) 7_546 . . . ?
O3 Tb2 C21A O9A 152(3) . . . . ?
O18A Tb2 C21A O9A -59(3) . . . . ?
O18 Tb2 C21A O9A -57(3) . . . . ?
O20 Tb2 C21A O9A -130(3) . . . . ?
O9 Tb2 C21A O9A 41(2) . . . . ?
O6 Tb2 C21A O9A 71(3) 8_546 . . . ?
O10 Tb2 C21A O9A -154(4) . . . . ?
O5 Tb2 C21A O9A 17(3) 8_546 . . . ?
O10A Tb2 C21A O9A 178(4) . . . . ?
C19 Tb2 C21A O9A 44(3) 8_546 . . . ?
O4 Tb2 C21A C22 -7(32) 7_546 . . . ?
O3 Tb2 C21A C22 -159(27) . . . . ?
O18A Tb2 C21A C22 -10(27) . . . . ?
O18 Tb2 C21A C22 -9(27) . . . . ?
O20 Tb2 C21A C22 -81(27) . . . . ?
O9 Tb2 C21A C22 90(26) . . . . ?
O6 Tb2 C21A C22 120(27) 8_546 . . . ?
O10 Tb2 C21A C22 -105(28) . . . . ?
O9A Tb2 C21A C22 49(26) . . . . ?
O5 Tb2 C21A C22 66(27) 8_546 . . . ?
O10A Tb2 C21A C22 -133(28) . . . . ?
C19 Tb2 C21A C22 93(27) 8_546 . . . ?
O10 C21 C22 C23 -155(3) . . . . ?
O9 C21 C22 C23 28(4) . . . . ?
Tb2 C21 C22 C23 -47(11) . . . . ?
O10 C21 C22 C27 25(4) . . . . ?
O9 C21 C22 C27 -152(3) . . . . ?
Tb2 C21 C22 C27 133(10) . . . . ?
O10 C21 C22 C21A -117(62) . . . . ?
O9 C21 C22 C21A 66(57) . . . . ?
Tb2 C21 C22 C21A -9(51) . . . . ?
O10A C21A C22 C23 174(4) . . . . ?
O9A C21A C22 C23 -7(5) . . . . ?
Tb2 C21A C22 C23 -55(28) . . . . ?
O10A C21A C22 C27 -8(5) . . . . ?
O9A C21A C22 C27 171(4) . . . . ?
Tb2 C21A C22 C27 124(26) . . . . ?
O10A C21A C22 C21 31(57) . . . . ?
O9A C21A C22 C21 -150(62) . . . . ?
Tb2 C21A C22 C21 163(84) . . . . ?
C27 C22 C23 C24 -1.8(15) . . . . ?
C21 C22 C23 C24 178.3(17) . . . . ?
C21A C22 C23 C24 177(2) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
C22 C23 C24 C29 179.0(9) . . . . ?
C23 C24 C25 C26 -0.3(15) . . . . ?
C29 C24 C25 C26 -177.6(10) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C24 C25 C26 C28 178.2(9) . . . . ?
C23 C22 C27 C26 0.8(15) . . . . ?
C21 C22 C27 C26 -179.3(18) . . . . ?
C21A C22 C27 C26 -178(2) . . . . ?
C25 C26 C27 C22 0.5(15) . . . . ?
C28 C26 C27 C22 -178.5(9) . . . . ?
Tb1 O11 C28 O12 -76(100) . . . . ?
Tb1 O11 C28 C26 104(100) . . . . ?
Tb1 O12 C28 O11 9.7(11) 7_556 . . . ?
Tb1 O12 C28 C26 -169.9(7) 7_556 . . . ?
C25 C26 C28 O11 172.3(9) . . . . ?
C27 C26 C28 O11 -8.7(14) . . . . ?
C25 C26 C28 O12 -8.0(14) . . . . ?
C27 C26 C28 O12 170.9(9) . . . . ?
C25 C24 C29 C30 -133(11) . . . . ?
C23 C24 C29 C30 50(12) . . . . ?
C24 C29 C30 C30 -60(46) . . . 2_656 ?
Tb1 O17 C41 N1 171.3(17) . . . . ?
Tb2 O18 C44 N2 165.3(13) . . . . ?
Tb2 O18A C44A N2A -178.5(13) . . . . ?
O4 Tb2 C44A O18A 10.8(16) 7_546 . . . ?
O3 Tb2 C44A O18A -97.3(16) . . . . ?
O18 Tb2 C44A O18A -6(4) . . . . ?
O20 Tb2 C44A O18A -66.7(16) . . . . ?
O9 Tb2 C44A O18A 164.3(16) . . . . ?
O6 Tb2 C44A O18A 104.5(16) 8_546 . . . ?
O10 Tb2 C44A O18A -142.0(16) . . . . ?
O9A Tb2 C44A O18A 165.5(18) . . . . ?
O5 Tb2 C44A O18A 86.7(16) 8_546 . . . ?
O10A Tb2 C44A O18A -148.3(18) . . . . ?
C19 Tb2 C44A O18A 95.2(16) 8_546 . . . ?
O4 Tb2 C44A N2A 15(4) 7_546 . . . ?
O3 Tb2 C44A N2A -93(3) . . . . ?
O18A Tb2 C44A N2A 4(3) . . . . ?
O18 Tb2 C44A N2A -2(3) . . . . ?
O20 Tb2 C44A N2A -63(3) . . . . ?
O9 Tb2 C44A N2A 168(4) . . . . ?
O6 Tb2 C44A N2A 109(3) 8_546 . . . ?
O10 Tb2 C44A N2A -138(4) . . . . ?
O9A Tb2 C44A N2A 169(4) . . . . ?
O5 Tb2 C44A N2A 91(3) 8_546 . . . ?
O10A Tb2 C44A N2A -144(4) . . . . ?
C19 Tb2 C44A N2A 99(3) 8_546 . . . ?
Tb1 O19 C47 N3 -165.9(15) . . . . ?
Tb1 O19A C47A N3A -146(3) . . . . ?
C50A O20 C50 N4 -13(2) . . . . ?
Tb2 O20 C50 N4 -119(3) . . . . ?
C50 O20 C50A N4A 42(2) . . . . ?
Tb2 O20 C50A N4A 172.5(13) . . . . ?
O17 C41 N1 C42 -4(4) . . . . ?
O17 C41 N1 C43 174(2) . . . . ?
O18 C44 N2 C46 -173.6(16) . . . . ?
O18 C44 N2 C45 -4(2) . . . . ?
O18A C44A N2A C46A -151(2) . . . . ?
Tb2 C44A N2A C46A -154(3) . . . . ?
O18A C44A N2A C45A -2.6(19) . . . . ?
Tb2 C44A N2A C45A -6(4) . . . . ?
O19 C47 N3 C48 -155.4(12) . . . . ?
O19 C47 N3 C49 -47.2(16) . . . . ?
O19A C47A N3A C48A -39.9(18) . . . . ?
O19A C47A N3A C49A -160.3(14) . . . . ?
O20 C50 N4 C52 7(3) . . . . ?
O20 C50 N4 C51 -176(2) . . . . ?
O20 C50A N4A C52A -8(3) . . . . ?
O20 C50A N4A C51A 173.2(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.145
# 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 -0.001 -0.008 1985 176 ' '
2 0.500 0.640 0.009 1985 176 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 1478791'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-10-24 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 H37 Dy2 N4 O16'
_chemical_formula_weight         1178.76

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   29.9537(12)
_cell_length_b                   21.1398(9)
_cell_length_c                   19.4385(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9800(10)
_cell_angle_gamma                90.00
_cell_volume                     12279.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      2.2601
_cell_measurement_theta_max      28.0864

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4616
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_T_max  0.6648
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15274
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.35
_reflns_number_total             15274
_reflns_number_gt                9351
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1545P)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         15274
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.2140
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Dy1 Dy 0.276530(11) 0.174570(13) 0.058850(18) 0.03413(13) Uani 1 1 d . . .
Dy2 Dy 0.181230(13) -0.169700(15) -0.03652(2) 0.04294(14) Uani 1 1 d . . .
O1 O 0.3403(2) 0.1014(3) 0.0730(4) 0.0643(17) Uani 1 1 d . . .
O2 O 0.2800(2) 0.0690(3) 0.0155(4) 0.0664(18) Uani 1 1 d . . .
O3 O 0.2573(2) -0.1599(3) -0.0311(4) 0.0670(19) Uani 1 1 d . . .
O4 O 0.3092(2) -0.2282(3) 0.0016(3) 0.0585(16) Uani 1 1 d . . .
O5 O 0.62780(18) -0.2771(3) 0.3813(3) 0.0482(13) Uani 1 1 d . . .
O6 O 0.69592(18) -0.2915(3) 0.3515(3) 0.0543(15) Uani 1 1 d . . .
O7 O 0.68886(18) -0.1912(3) 0.0447(3) 0.0468(13) Uani 1 1 d . . .
O8 O 0.73127(17) -0.2545(2) 0.1132(3) 0.0480(13) Uani 1 1 d . . .
O9 O 0.1462(3) -0.0903(3) -0.1070(4) 0.085(2) Uani 1 1 d . . .
O10 O 0.1910(2) -0.0551(3) -0.0263(4) 0.075(2) Uani 1 1 d . . .
O11 O 0.2156(2) 0.1841(3) -0.0186(4) 0.0626(17) Uani 1 1 d . . .
O12 O 0.17115(19) 0.2439(2) -0.0878(3) 0.0590(16) Uani 1 1 d . . .
O13 O 0.2973(3) 0.1630(3) 0.1794(5) 0.082(2) Uani 1 1 d . . .
O14 O 0.1985(3) -0.1571(4) 0.0791(6) 0.094(3) Uani 1 1 d . . .
O15 O 0.1149(4) -0.1679(4) 0.0182(6) 0.104(3) Uani 1 1 d . . .
O16 O 0.2221(3) 0.1112(4) 0.1116(4) 0.083(2) Uani 1 1 d . . .
C1 C 0.3172(3) 0.0575(4) 0.0438(5) 0.061(2) Uani 1 1 d . . .
C2 C 0.3342(3) -0.0091(4) 0.0464(5) 0.055(2) Uani 1 1 d . . .
C3 C 0.3767(3) -0.0221(4) 0.0781(5) 0.055(2) Uani 1 1 d . . .
H3A H 0.3941 0.0108 0.0970 0.066 Uiso 1 1 calc R . .
C4 C 0.3931(3) -0.0838(4) 0.0817(5) 0.054(2) Uani 1 1 d . . .
C5 C 0.3648(3) -0.1330(4) 0.0552(5) 0.055(2) Uani 1 1 d . . .
H5A H 0.3747 -0.1746 0.0587 0.066 Uiso 1 1 calc R . .
C6 C 0.3239(3) -0.1208(4) 0.0251(5) 0.055(2) Uani 1 1 d . . .
C7 C 0.3075(3) -0.0589(4) 0.0185(5) 0.058(2) Uani 1 1 d . . .
H7A H 0.2795 -0.0509 -0.0038 0.069 Uiso 1 1 calc R . .
C8 C 0.2945(3) -0.1743(4) -0.0044(6) 0.059(2) Uani 1 1 d . . .
C9 C 0.4360(3) -0.0976(4) 0.1120(5) 0.055(2) Uani 1 1 d . . .
C10 C 0.4725(3) -0.1145(4) 0.1334(5) 0.055(2) Uani 1 1 d . . .
C11 C 0.5143(3) -0.1364(4) 0.1574(5) 0.054(2) Uani 1 1 d . . .
C12 C 0.5502(3) -0.1585(4) 0.1753(5) 0.054(2) Uani 1 1 d . . .
C13 C 0.5921(3) -0.1847(4) 0.1933(5) 0.050(2) Uani 1 1 d . . .
C14 C 0.6038(3) -0.2123(4) 0.2565(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.5839 -0.2103 0.2912 0.060 Uiso 1 1 calc R . .
C15 C 0.6445(3) -0.2429(4) 0.2693(4) 0.0490(19) Uani 1 1 d . . .
C16 C 0.6751(3) -0.2447(4) 0.2179(4) 0.0478(19) Uani 1 1 d . . .
H16A H 0.7024 -0.2651 0.2267 0.057 Uiso 1 1 calc R . .
C17 C 0.6654(3) -0.2162(4) 0.1534(4) 0.0468(19) Uani 1 1 d . . .
C18 C 0.6237(3) -0.1875(4) 0.1407(5) 0.051(2) Uani 1 1 d . . .
H18A H 0.6161 -0.1699 0.0976 0.061 Uiso 1 1 calc R . .
C19 C 0.6569(3) -0.2725(4) 0.3387(4) 0.0484(19) Uani 1 1 d . . .
C20 C 0.6983(3) -0.2206(4) 0.1007(4) 0.0466(19) Uani 1 1 d . . .
C21 C 0.1620(4) -0.0447(5) -0.0730(6) 0.071(3) Uani 1 1 d . . .
C22 C 0.1477(3) 0.0196(4) -0.0928(6) 0.065(3) Uani 1 1 d . . .
C23 C 0.1723(3) 0.0732(4) -0.0673(5) 0.066(3) Uani 1 1 d . . .
H23A H 0.1979 0.0677 -0.0379 0.079 Uiso 1 1 calc R . .
C24 C 0.1580(3) 0.1348(4) -0.0868(5) 0.060(2) Uani 1 1 d . . .
C25 C 0.1177(3) 0.1429(4) -0.1267(5) 0.063(3) Uani 1 1 d . . .
H25A H 0.1069 0.1834 -0.1367 0.075 Uiso 1 1 calc R . .
C26 C 0.0932(3) 0.0894(4) -0.1519(6) 0.065(3) Uani 1 1 d . . .
C27 C 0.1087(3) 0.0287(4) -0.1336(5) 0.068(3) Uani 1 1 d . . .
H27A H 0.0923 -0.0064 -0.1494 0.081 Uiso 1 1 calc R . .
C29 C 0.0545(3) 0.0965(4) -0.1964(6) 0.067(3) Uani 1 1 d . . .
C30 C 0.0190(3) 0.0981(4) -0.2282(6) 0.069(3) Uani 1 1 d . . .
C31 C 0.3305(5) 0.1747(5) 0.2161(8) 0.091(4) Uani 1 1 d . . .
H31A H 0.3555 0.1884 0.1946 0.109 Uiso 1 1 calc R . .
C32 C 0.3748(6) 0.1751(7) 0.3278(10) 0.124(6) Uani 1 1 d . . .
H32A H 0.3997 0.1797 0.2998 0.186 Uiso 1 1 calc R . .
H32B H 0.3787 0.1377 0.3556 0.186 Uiso 1 1 calc R . .
H32C H 0.3730 0.2114 0.3572 0.186 Uiso 1 1 calc R . .
C33 C 0.2938(6) 0.1631(7) 0.3180(9) 0.113(5) Uani 1 1 d . . .
H33A H 0.2693 0.1588 0.2839 0.170 Uiso 1 1 calc R . .
H33B H 0.2893 0.1998 0.3458 0.170 Uiso 1 1 calc R . .
H33C H 0.2955 0.1262 0.3468 0.170 Uiso 1 1 calc R . .
C34 C 0.2060(6) -0.1677(6) 0.1358(11) 0.104(5) Uani 1 1 d . . .
H34 H 0.2362 -0.1777 0.1426 0.125 Uiso 1 1 calc R . .
C35 C 0.2149(6) -0.1734(7) 0.2609(9) 0.125(6) Uani 1 1 d . . .
H35A H 0.2460 -0.1718 0.2523 0.188 Uiso 1 1 calc R . .
H35B H 0.2088 -0.2120 0.2846 0.188 Uiso 1 1 calc R . .
H35C H 0.2075 -0.1380 0.2888 0.188 Uiso 1 1 calc R . .
C36 C 0.1406(6) -0.1689(7) 0.2032(10) 0.127(6) Uani 1 1 d . . .
H36A H 0.1311 -0.1256 0.2044 0.191 Uiso 1 1 calc R . .
H36B H 0.1338 -0.1896 0.2452 0.191 Uiso 1 1 calc R . .
H36C H 0.1253 -0.1899 0.1647 0.191 Uiso 1 1 calc R . .
C37 C 0.0768(7) -0.1797(7) -0.0083(11) 0.117(5) Uani 1 1 d . . .
H37A H 0.0742 -0.1925 -0.0542 0.140 Uiso 1 1 calc R . .
C38 C 0.0474(7) -0.1729(7) 0.0995(12) 0.138(7) Uani 1 1 d . . .
H38A H 0.0194 -0.1700 0.1206 0.206 Uiso 1 1 calc R . .
H38B H 0.0654 -0.1366 0.1119 0.206 Uiso 1 1 calc R . .
H38C H 0.0628 -0.2106 0.1151 0.206 Uiso 1 1 calc R . .
C39 C -0.0022(6) -0.2047(9) -0.0019(10) 0.150(6) Uani 1 1 d . . .
H39A H -0.0022 -0.2078 -0.0512 0.225 Uiso 1 1 calc R . .
H39B H -0.0272 -0.1795 0.0100 0.225 Uiso 1 1 calc R . .
H39C H -0.0045 -0.2462 0.0175 0.225 Uiso 1 1 calc R . .
C40 C 0.1991(4) 0.0639(6) 0.1161(7) 0.087(3) Uani 1 1 d . . .
H40A H 0.2073 0.0306 0.0885 0.104 Uiso 1 1 calc R . .
C41 C 0.1443(5) -0.0126(7) 0.1478(8) 0.119(5) Uani 1 1 d . . .
H41A H 0.1483 -0.0298 0.1029 0.179 Uiso 1 1 calc R . .
H41B H 0.1130 -0.0098 0.1546 0.179 Uiso 1 1 calc R . .
H41C H 0.1587 -0.0396 0.1824 0.179 Uiso 1 1 calc R . .
C42 C 0.1632(5) 0.0767(7) 0.2215(9) 0.126(5) Uani 1 1 d . . .
H42A H 0.1783 0.1169 0.2237 0.188 Uiso 1 1 calc R . .
H42B H 0.1780 0.0482 0.2542 0.188 Uiso 1 1 calc R . .
H42C H 0.1327 0.0823 0.2324 0.188 Uiso 1 1 calc R . .
C129 C 0.1835(3) 0.1903(4) -0.0622(5) 0.059(2) Uani 1 1 d . . .
N1 N 0.3346(5) 0.1698(5) 0.2847(8) 0.105(4) Uani 1 1 d . . .
N2 N 0.1883(6) -0.1713(6) 0.1963(9) 0.116(4) Uani 1 1 d . . .
N3 N 0.0391(6) -0.1753(6) 0.0253(10) 0.129(5) Uani 1 1 d . . .
N4 N 0.1644(4) 0.0509(6) 0.1531(7) 0.109(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.294(6) . ?
Dy1 O8 2.324(5) 3_455 ?
Dy1 O7 2.353(6) 5_655 ?
Dy1 O12 2.370(5) 7 ?
Dy1 O2 2.389(6) . ?
Dy1 O16 2.395(8) . ?
Dy1 O13 2.395(9) . ?
Dy1 O1 2.458(6) . ?
Dy1 C1 2.783(9) . ?
Dy2 O4 2.274(5) 7_545 ?
Dy2 O3 2.284(7) . ?
Dy2 O14 2.285(11) . ?
Dy2 O15 2.319(11) . ?
Dy2 O9 2.365(7) . ?
Dy2 O6 2.396(6) 8_445 ?
Dy2 O10 2.447(7) . ?
Dy2 O5 2.454(5) 8_445 ?
Dy2 C19 2.769(8) 8_445 ?
Dy2 C21 2.786(10) . ?
O1 C1 1.267(10) . ?
O2 C1 1.232(10) . ?
O3 C8 1.234(11) . ?
O4 C8 1.225(9) . ?
O4 Dy2 2.274(5) 7_545 ?
O5 C19 1.248(9) . ?
O5 Dy2 2.454(5) 8_546 ?
O6 C19 1.244(9) . ?
O6 Dy2 2.396(6) 8_546 ?
O7 C20 1.269(9) . ?
O7 Dy1 2.353(6) 5_655 ?
O8 C20 1.230(8) . ?
O8 Dy1 2.324(5) 3_545 ?
O9 C21 1.243(11) . ?
O10 C21 1.232(11) . ?
O11 C129 1.243(10) . ?
O12 C129 1.282(10) . ?
O12 Dy1 2.370(5) 7 ?
O13 C31 1.209(16) . ?
O14 C34 1.134(19) . ?
O15 C37 1.244(18) . ?
O16 C40 1.221(13) . ?
C1 C2 1.497(11) . ?
C2 C3 1.401(11) . ?
C2 C7 1.410(11) . ?
C3 C4 1.392(11) . ?
C4 C9 1.408(11) . ?
C4 C5 1.415(11) . ?
C5 C6 1.344(11) . ?
C6 C7 1.402(11) . ?
C6 C8 1.520(12) . ?
C9 C10 1.196(11) . ?
C10 C11 1.387(11) . ?
C11 C12 1.201(11) . ?
C12 C13 1.393(11) . ?
C13 C14 1.384(11) . ?
C13 C18 1.441(12) . ?
C14 C15 1.389(10) . ?
C15 C16 1.403(11) . ?
C15 C19 1.509(11) . ?
C16 C17 1.402(11) . ?
C17 C18 1.397(10) . ?
C17 C20 1.472(11) . ?
C19 Dy2 2.769(8) 8_546 ?
C21 C22 1.470(12) . ?
C22 C27 1.377(12) . ?
C22 C23 1.423(12) . ?
C23 C24 1.415(11) . ?
C24 C25 1.401(11) . ?
C24 C129 1.461(12) . ?
C25 C26 1.418(11) . ?
C26 C27 1.402(12) . ?
C26 C29 1.404(12) . ?
C29 C30 1.192(11) . ?
C30 C30 1.374(16) 2_554 ?
C31 N1 1.333(19) . ?
C32 N1 1.422(19) . ?
C33 N1 1.430(19) . ?
C34 N2 1.32(2) . ?
C35 N2 1.44(2) . ?
C36 N2 1.44(2) . ?
C37 N3 1.35(2) . ?
C38 N3 1.45(2) . ?
C39 N3 1.45(2) . ?
C40 N4 1.332(15) . ?
C41 N4 1.470(17) . ?
C42 N4 1.442(18) . ?

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
O11 Dy1 O8 77.2(2) . 3_455 ?
O11 Dy1 O7 78.6(2) . 5_655 ?
O8 Dy1 O7 126.72(18) 3_455 5_655 ?
O11 Dy1 O12 125.1(2) . 7 ?
O8 Dy1 O12 79.6(2) 3_455 7 ?
O7 Dy1 O12 76.8(2) 5_655 7 ?
O11 Dy1 O2 84.4(2) . . ?
O8 Dy1 O2 143.5(2) 3_455 . ?
O7 Dy1 O2 78.8(2) 5_655 . ?
O12 Dy1 O2 135.9(2) 7 . ?
O11 Dy1 O16 78.2(3) . . ?
O8 Dy1 O16 74.4(2) 3_455 . ?
O7 Dy1 O16 143.4(2) 5_655 . ?
O12 Dy1 O16 139.8(3) 7 . ?
O2 Dy1 O16 71.1(3) . . ?
O11 Dy1 O13 142.4(3) . . ?
O8 Dy1 O13 75.0(2) 3_455 . ?
O7 Dy1 O13 138.8(3) 5_655 . ?
O12 Dy1 O13 73.7(3) 7 . ?
O2 Dy1 O13 103.6(2) . . ?
O16 Dy1 O13 70.3(3) . . ?
O11 Dy1 O1 134.9(2) . . ?
O8 Dy1 O1 146.0(2) 3_455 . ?
O7 Dy1 O1 78.7(2) 5_655 . ?
O12 Dy1 O1 86.3(2) 7 . ?
O2 Dy1 O1 53.1(2) . . ?
O16 Dy1 O1 98.5(2) . . ?
O13 Dy1 O1 71.3(3) . . ?
O11 Dy1 C1 110.1(2) . . ?
O8 Dy1 C1 153.5(3) 3_455 . ?
O7 Dy1 C1 79.7(2) 5_655 . ?
O12 Dy1 C1 112.6(2) 7 . ?
O2 Dy1 C1 26.2(2) . . ?
O16 Dy1 C1 82.1(3) . . ?
O13 Dy1 C1 85.7(3) . . ?
O1 Dy1 C1 27.1(2) . . ?
O4 Dy2 O3 88.2(2) 7_545 . ?
O4 Dy2 O14 78.6(3) 7_545 . ?
O3 Dy2 O14 77.7(3) . . ?
O4 Dy2 O15 88.4(3) 7_545 . ?
O3 Dy2 O15 149.5(3) . . ?
O14 Dy2 O15 71.9(4) . . ?
O4 Dy2 O9 152.6(2) 7_545 . ?
O3 Dy2 O9 111.3(3) . . ?
O14 Dy2 O9 123.2(3) . . ?
O15 Dy2 O9 83.9(3) . . ?
O4 Dy2 O6 85.4(2) 7_545 8_445 ?
O3 Dy2 O6 80.1(2) . 8_445 ?
O14 Dy2 O6 152.9(3) . 8_445 ?
O15 Dy2 O6 129.8(3) . 8_445 ?
O9 Dy2 O6 79.6(3) . 8_445 ?
O4 Dy2 O10 154.6(2) 7_545 . ?
O3 Dy2 O10 78.1(2) . . ?
O14 Dy2 O10 77.7(3) . . ?
O15 Dy2 O10 92.7(3) . . ?
O9 Dy2 O10 52.4(2) . . ?
O6 Dy2 O10 112.6(2) 8_445 . ?
O4 Dy2 O5 79.8(2) 7_545 8_445 ?
O3 Dy2 O5 132.5(2) . 8_445 ?
O14 Dy2 O5 141.8(3) . 8_445 ?
O15 Dy2 O5 76.4(3) . 8_445 ?
O9 Dy2 O5 72.9(2) . 8_445 ?
O6 Dy2 O5 53.43(18) 8_445 8_445 ?
O10 Dy2 O5 125.1(2) . 8_445 ?
O4 Dy2 C19 82.1(2) 7_545 8_445 ?
O3 Dy2 C19 106.4(3) . 8_445 ?
O14 Dy2 C19 160.1(3) . 8_445 ?
O15 Dy2 C19 103.2(3) . 8_445 ?
O9 Dy2 C19 74.1(3) . 8_445 ?
O6 Dy2 C19 26.6(2) 8_445 8_445 ?
O10 Dy2 C19 122.1(3) . 8_445 ?
O5 Dy2 C19 26.8(2) 8_445 8_445 ?
O4 Dy2 C21 174.5(3) 7_545 . ?
O3 Dy2 C21 96.6(3) . . ?
O14 Dy2 C21 99.7(3) . . ?
O15 Dy2 C21 86.1(3) . . ?
O9 Dy2 C21 26.3(3) . . ?
O6 Dy2 C21 98.1(3) 8_445 . ?
O10 Dy2 C21 26.2(2) . . ?
O5 Dy2 C21 98.9(2) 8_445 . ?
C19 Dy2 C21 99.1(3) 8_445 . ?
C1 O1 Dy1 90.9(5) . . ?
C1 O2 Dy1 95.0(6) . . ?
C8 O3 Dy2 150.0(7) . . ?
C8 O4 Dy2 161.5(7) . 7_545 ?
C19 O5 Dy2 90.8(4) . 8_546 ?
C19 O6 Dy2 93.6(5) . 8_546 ?
C20 O7 Dy1 136.2(5) . 5_655 ?
C20 O8 Dy1 140.5(6) . 3_545 ?
C21 O9 Dy2 96.1(6) . . ?
C21 O10 Dy2 92.4(6) . . ?
C129 O11 Dy1 177.7(8) . . ?
C129 O12 Dy1 112.5(5) . 7 ?
C31 O13 Dy1 134.7(11) . . ?
C34 O14 Dy2 161.9(10) . . ?
C37 O15 Dy2 126.6(13) . . ?
C40 O16 Dy1 153.4(9) . . ?
O2 C1 O1 120.2(8) . . ?
O2 C1 C2 119.8(8) . . ?
O1 C1 C2 120.0(8) . . ?
O2 C1 Dy1 58.8(5) . . ?
O1 C1 Dy1 62.0(5) . . ?
C2 C1 Dy1 169.6(7) . . ?
C3 C2 C7 119.8(7) . . ?
C3 C2 C1 119.8(8) . . ?
C7 C2 C1 120.4(7) . . ?
C4 C3 C2 120.8(8) . . ?
C3 C4 C9 121.6(8) . . ?
C3 C4 C5 118.0(8) . . ?
C9 C4 C5 120.4(7) . . ?
C6 C5 C4 121.4(8) . . ?
C5 C6 C7 121.5(8) . . ?
C5 C6 C8 120.6(7) . . ?
C7 C6 C8 117.9(7) . . ?
C6 C7 C2 118.4(8) . . ?
O4 C8 O3 125.3(8) . . ?
O4 C8 C6 117.5(8) . . ?
O3 C8 C6 117.2(7) . . ?
C10 C9 C4 173.4(10) . . ?
C9 C10 C11 177.8(10) . . ?
C12 C11 C10 175.9(11) . . ?
C11 C12 C13 177.6(11) . . ?
C14 C13 C12 123.9(8) . . ?
C14 C13 C18 118.4(7) . . ?
C12 C13 C18 117.5(8) . . ?
C13 C14 C15 121.4(8) . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 C19 120.8(8) . . ?
C16 C15 C19 119.6(7) . . ?
C17 C16 C15 121.4(7) . . ?
C18 C17 C16 118.1(8) . . ?
C18 C17 C20 122.6(8) . . ?
C16 C17 C20 119.2(7) . . ?
C17 C18 C13 121.1(8) . . ?
O6 C19 O5 122.1(8) . . ?
O6 C19 C15 118.8(8) . . ?
O5 C19 C15 119.1(7) . . ?
O6 C19 Dy2 59.7(4) . 8_546 ?
O5 C19 Dy2 62.4(4) . 8_546 ?
C15 C19 Dy2 177.9(6) . 8_546 ?
O8 C20 O7 125.6(8) . . ?
O8 C20 C17 117.8(7) . . ?
O7 C20 C17 116.5(6) . . ?
O10 C21 O9 118.4(9) . . ?
O10 C21 C22 122.4(9) . . ?
O9 C21 C22 119.0(9) . . ?
O10 C21 Dy2 61.4(5) . . ?
O9 C21 Dy2 57.6(5) . . ?
C22 C21 Dy2 175.0(7) . . ?
C27 C22 C23 119.2(8) . . ?
C27 C22 C21 120.0(8) . . ?
C23 C22 C21 120.7(8) . . ?
C24 C23 C22 120.0(8) . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 C129 119.6(8) . . ?
C23 C24 C129 120.7(8) . . ?
C24 C25 C26 120.0(8) . . ?
C27 C26 C29 120.0(8) . . ?
C27 C26 C25 119.2(8) . . ?
C29 C26 C25 120.8(8) . . ?
C22 C27 C26 121.8(8) . . ?
C30 C29 C26 171.6(13) . . ?
C29 C30 C30 172.9(18) . 2_554 ?
O13 C31 N1 126.1(16) . . ?
O14 C34 N2 144.1(19) . . ?
O15 C37 N3 124.1(19) . . ?
O16 C40 N4 132.4(13) . . ?
O11 C129 O12 123.1(8) . . ?
O11 C129 C24 119.9(8) . . ?
O12 C129 C24 117.0(8) . . ?
C31 N1 C32 126.8(16) . . ?
C31 N1 C33 116.0(13) . . ?
C32 N1 C33 117.0(15) . . ?
C34 N2 C35 122.9(17) . . ?
C34 N2 C36 122.8(17) . . ?
C35 N2 C36 114.2(17) . . ?
C37 N3 C38 113.1(19) . . ?
C37 N3 C39 121.0(18) . . ?
C38 N3 C39 117.5(18) . . ?
C40 N4 C42 119.3(13) . . ?
C40 N4 C41 118.8(13) . . ?
C42 N4 C41 112.0(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.091
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.269

# 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 -0.009 -0.007 2316 906 ' '
2 0.500 0.163 0.002 2316 906 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 1478792'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-10-24 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 H37 Er2 N4 O16'
_chemical_formula_weight         1188.28

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'
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   C2/c

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

_cell_length_a                   29.9258(10)
_cell_length_b                   21.0418(7)
_cell_length_c                   19.4326(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0000(10)
_cell_angle_gamma                90.00
_cell_volume                     12206.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8725
_cell_measurement_theta_min      2.2025
_cell_measurement_theta_max      27.1018

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4648
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_T_max  0.6196
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15148
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         28.34
_reflns_number_total             15148
_reflns_number_gt                9428
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1405P)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         15148
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2122
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.276590(11) 0.175000(14) 1.057660(18) 0.03237(13) Uani 1 1 d . . .
Er2 Er 0.181990(13) -0.170010(14) 0.962550(19) 0.03847(13) Uani 1 1 d . . .
O1 O 0.2791(2) 0.0697(3) 1.0168(4) 0.0630(19) Uani 1 1 d . . .
O2 O 0.3397(2) 0.1026(3) 1.0708(4) 0.0608(18) Uani 1 1 d . . .
O3 O 0.2582(2) -0.1600(3) 0.9662(4) 0.0610(18) Uani 1 1 d . . .
O4 O 0.3091(2) -0.2283(2) 1.0023(3) 0.0515(16) Uani 1 1 d . . .
O5 O 0.62853(18) -0.2770(3) 1.3816(3) 0.0451(14) Uani 1 1 d . . .
O6 O 0.69703(18) -0.2904(3) 1.3518(3) 0.0506(15) Uani 1 1 d . . .
O7 O 0.68897(18) -0.1925(3) 1.0449(3) 0.0428(13) Uani 1 1 d . . .
O8 O 0.73144(17) -0.2568(3) 1.1116(3) 0.0433(13) Uani 1 1 d . . .
O9 O 0.1472(3) -0.0911(3) 0.8915(4) 0.079(2) Uani 1 1 d . . .
O10 O 0.1908(2) -0.0561(3) 0.9738(4) 0.070(2) Uani 1 1 d . . .
O11 O 0.2166(2) 0.1845(3) 0.9807(4) 0.0595(18) Uani 1 1 d . . .
O12 O 0.1717(2) 0.2442(3) 0.9122(3) 0.0543(16) Uani 1 1 d . . .
O13 O 0.2955(3) 0.1609(4) 1.1774(5) 0.080(2) Uani 1 1 d . . .
O14 O 0.2217(3) 0.1133(4) 1.1118(5) 0.083(2) Uani 1 1 d . . .
O15 O 0.1162(4) -0.1640(4) 1.0166(5) 0.097(3) Uani 1 1 d . . .
O16 O 0.2013(3) -0.1557(4) 1.0777(5) 0.087(3) Uani 1 1 d . . .
C1 C 0.3172(3) 0.0585(4) 1.0431(5) 0.057(3) Uani 1 1 d . . .
C2 C 0.3337(3) -0.0085(4) 1.0466(5) 0.051(2) Uani 1 1 d . . .
C3 C 0.3766(3) -0.0219(4) 1.0774(5) 0.051(2) Uani 1 1 d . . .
H3A H 0.3944 0.0111 1.0958 0.062 Uiso 1 1 calc R . .
C4 C 0.3926(3) -0.0831(4) 1.0808(5) 0.049(2) Uani 1 1 d . . .
C5 C 0.3648(3) -0.1329(4) 1.0530(5) 0.051(2) Uani 1 1 d . . .
H5A H 0.3753 -0.1745 1.0547 0.061 Uiso 1 1 calc R . .
C6 C 0.3231(3) -0.1203(4) 1.0239(5) 0.050(2) Uani 1 1 d . . .
C7 C 0.3078(3) -0.0584(4) 1.0183(5) 0.054(2) Uani 1 1 d . . .
H7A H 0.2800 -0.0500 0.9956 0.065 Uiso 1 1 calc R . .
C8 C 0.2946(3) -0.1740(4) 0.9950(6) 0.057(3) Uani 1 1 d . . .
C9 C 0.4360(3) -0.0983(4) 1.1113(5) 0.050(2) Uani 1 1 d . . .
C10 C 0.4729(3) -0.1142(4) 1.1331(5) 0.050(2) Uani 1 1 d . . .
C11 C 0.5141(3) -0.1348(4) 1.1586(5) 0.049(2) Uani 1 1 d . . .
C12 C 0.5501(3) -0.1559(4) 1.1768(5) 0.049(2) Uani 1 1 d . . .
C13 C 0.5935(3) -0.1854(4) 1.1923(5) 0.046(2) Uani 1 1 d . . .
C14 C 0.6045(3) -0.2116(4) 1.2574(4) 0.046(2) Uani 1 1 d . . .
H14A H 0.5847 -0.2087 1.2921 0.055 Uiso 1 1 calc R . .
C15 C 0.6456(3) -0.2420(4) 1.2693(4) 0.0446(19) Uani 1 1 d . . .
C16 C 0.6749(3) -0.2449(4) 1.2182(4) 0.045(2) Uani 1 1 d . . .
H16A H 0.7016 -0.2671 1.2268 0.054 Uiso 1 1 calc R . .
C17 C 0.6664(3) -0.2157(4) 1.1530(4) 0.0428(19) Uani 1 1 d . . .
C18 C 0.6232(3) -0.1871(4) 1.1418(5) 0.046(2) Uani 1 1 d . . .
H18A H 0.6150 -0.1692 1.0990 0.055 Uiso 1 1 calc R . .
C19 C 0.6579(3) -0.2715(4) 1.3384(4) 0.0442(19) Uani 1 1 d . . .
C20 C 0.6984(3) -0.2212(4) 1.1002(4) 0.0434(19) Uani 1 1 d . . .
C21 C 0.1631(4) -0.0456(4) 0.9253(6) 0.064(3) Uani 1 1 d . . .
C22 C 0.1474(3) 0.0194(4) 0.9072(5) 0.060(3) Uani 1 1 d . . .
C23 C 0.1725(3) 0.0729(4) 0.9313(5) 0.060(3) Uani 1 1 d . . .
H23A H 0.1989 0.0674 0.9589 0.072 Uiso 1 1 calc R . .
C24 C 0.1575(3) 0.1341(4) 0.9133(5) 0.056(3) Uani 1 1 d . . .
C25 C 0.1187(3) 0.1431(4) 0.8726(5) 0.057(3) Uani 1 1 d . . .
H25A H 0.1090 0.1839 0.8609 0.068 Uiso 1 1 calc R . .
C26 C 0.0938(3) 0.0899(4) 0.8486(5) 0.058(3) Uani 1 1 d . . .
C27 C 0.1098(3) 0.0265(4) 0.8662(5) 0.061(3) Uani 1 1 d . . .
H27A H 0.0941 -0.0090 0.8492 0.074 Uiso 1 1 calc R . .
C28 C 0.1840(3) 0.1916(4) 0.9374(5) 0.053(2) Uani 1 1 d . . .
C29 C 0.0538(3) 0.0958(4) 0.8032(5) 0.059(3) Uani 1 1 d . . .
C30 C 0.0198(3) 0.0980(4) 0.7721(5) 0.062(3) Uani 1 1 d . . .
C31 C 0.3287(5) 0.1752(6) 1.2132(8) 0.089(4) Uani 1 1 d . . .
H31A H 0.3526 0.1907 1.1901 0.106 Uiso 1 1 calc R . .
C32 C 0.2974(6) 0.1499(8) 1.3155(9) 0.117(5) Uani 1 1 d . . .
H32A H 0.2720 0.1454 1.2829 0.175 Uiso 1 1 calc R . .
H32B H 0.2906 0.1803 1.3501 0.175 Uiso 1 1 calc R . .
H32C H 0.3042 0.1096 1.3370 0.175 Uiso 1 1 calc R . .
C33 C 0.3763(6) 0.1821(7) 1.3192(9) 0.120(6) Uani 1 1 d . . .
H33A H 0.3925 0.1429 1.3244 0.181 Uiso 1 1 calc R . .
H33B H 0.3705 0.1984 1.3639 0.181 Uiso 1 1 calc R . .
H33C H 0.3938 0.2124 1.2956 0.181 Uiso 1 1 calc R . .
C34 C 0.1993(5) 0.0694(6) 1.1216(7) 0.084(4) Uani 1 1 d . . .
H34 H 0.2063 0.0370 1.0917 0.101 Uiso 1 1 calc R . .
C35 C 0.1587(5) 0.0775(7) 1.2248(9) 0.120(5) Uani 1 1 d . . .
H35A H 0.1755 0.1162 1.2314 0.180 Uiso 1 1 calc R . .
H35B H 0.1672 0.0484 1.2614 0.180 Uiso 1 1 calc R . .
H35C H 0.1273 0.0867 1.2251 0.180 Uiso 1 1 calc R . .
C36 C 0.1434(5) -0.0098(7) 1.1418(8) 0.112(5) Uani 1 1 d . . .
H36A H 0.1215 -0.0173 1.1747 0.168 Uiso 1 1 calc R . .
H36B H 0.1642 -0.0446 1.1427 0.168 Uiso 1 1 calc R . .
H36C H 0.1287 -0.0061 1.0965 0.168 Uiso 1 1 calc R . .
C37 C 0.0784(7) -0.1820(7) 0.9902(10) 0.112(5) Uani 1 1 d . . .
H37A H 0.0758 -0.1884 0.9427 0.134 Uiso 1 1 calc R . .
C38 C 0.0579(6) -0.2038(9) 1.0977(10) 0.133(6) Uani 1 1 d . . .
H38A H 0.0333 -0.2112 1.1259 0.200 Uiso 1 1 calc R . .
H38B H 0.0743 -0.1670 1.1143 0.200 Uiso 1 1 calc R . .
H38C H 0.0774 -0.2401 1.0997 0.200 Uiso 1 1 calc R . .
C39 C 0.0052(6) -0.2338(8) 0.9987(9) 0.141(6) Uani 1 1 d . . .
H39A H -0.0021 -0.2234 0.9511 0.212 Uiso 1 1 calc R . .
H39B H -0.0207 -0.2280 1.0244 0.212 Uiso 1 1 calc R . .
H39C H 0.0147 -0.2773 1.0022 0.212 Uiso 1 1 calc R . .
C40 C 0.2133(5) -0.1704(6) 1.1355(9) 0.089(4) Uani 1 1 d . . .
H40 H 0.2413 -0.1898 1.1380 0.107 Uiso 1 1 calc R . .
C41 C 0.2194(6) -0.1729(7) 1.2617(8) 0.113(6) Uani 1 1 d . . .
H41A H 0.2510 -0.1700 1.2571 0.169 Uiso 1 1 calc R . .
H41B H 0.2124 -0.2136 1.2806 0.169 Uiso 1 1 calc R . .
H41C H 0.2103 -0.1399 1.2919 0.169 Uiso 1 1 calc R . .
C42 C 0.1482(6) -0.1609(7) 1.1948(10) 0.122(6) Uani 1 1 d . . .
H42A H 0.1387 -0.1578 1.2409 0.183 Uiso 1 1 calc R . .
H42B H 0.1350 -0.1978 1.1726 0.183 Uiso 1 1 calc R . .
H42C H 0.1388 -0.1236 1.1692 0.183 Uiso 1 1 calc R . .
N1 N 0.3353(5) 0.1715(5) 1.2805(8) 0.101(4) Uani 1 1 d . . .
N2 N 0.1678(4) 0.0496(6) 1.1595(7) 0.105(4) Uani 1 1 d . . .
N3 N 0.0407(6) -0.1931(8) 1.0261(9) 0.125(5) Uani 1 1 d . . .
N4 N 0.1967(5) -0.1659(6) 1.1973(8) 0.107(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O11 2.265(6) . ?
Er1 O8 2.276(5) 3_455 ?
Er1 O7 2.335(6) 5_657 ?
Er1 O12 2.345(6) 7_557 ?
Er1 O1 2.356(7) . ?
Er1 O13 2.374(9) . ?
Er1 O14 2.393(9) . ?
Er1 O2 2.427(6) . ?
Er1 C1 2.760(9) . ?
Er2 O4 2.256(5) 7_547 ?
Er2 O3 2.287(7) . ?
Er2 O16 2.292(10) . ?
Er2 O15 2.300(11) . ?
Er2 O9 2.356(7) . ?
Er2 O6 2.380(6) 8_445 ?
Er2 O10 2.421(7) . ?
Er2 O5 2.435(5) 8_445 ?
Er2 C19 2.759(8) 8_445 ?
Er2 C21 2.764(10) . ?
O1 C1 1.240(10) . ?
O2 C1 1.247(10) . ?
O3 C8 1.225(11) . ?
O4 C8 1.226(9) . ?
O4 Er2 2.256(5) 7_547 ?
O5 C19 1.264(10) . ?
O5 Er2 2.435(5) 8_546 ?
O6 C19 1.246(9) . ?
O6 Er2 2.380(6) 8_546 ?
O7 C20 1.249(9) . ?
O7 Er1 2.335(6) 5_657 ?
O8 C20 1.248(9) . ?
O8 Er1 2.276(5) 3_545 ?
O9 C21 1.237(11) . ?
O10 C21 1.231(11) . ?
O11 C28 1.252(10) . ?
O12 C28 1.254(10) . ?
O12 Er1 2.345(6) 7_557 ?
O13 C31 1.211(15) . ?
O14 C34 1.166(14) . ?
O15 C37 1.266(18) . ?
O16 C40 1.195(16) . ?
C1 C2 1.492(12) . ?
C2 C7 1.396(11) . ?
C2 C3 1.407(11) . ?
C3 C4 1.373(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.420(11) . ?
C4 C9 1.426(11) . ?
C5 C6 1.359(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(11) . ?
C6 C8 1.502(12) . ?
C7 H7A 0.9300 . ?
C9 C10 1.202(11) . ?
C10 C11 1.367(10) . ?
C11 C12 1.195(11) . ?
C12 C13 1.452(11) . ?
C13 C18 1.370(13) . ?
C13 C14 1.398(11) . ?
C14 C15 1.391(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.372(12) . ?
C15 C19 1.501(11) . ?
C16 C17 1.414(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.430(10) . ?
C17 C20 1.456(12) . ?
C18 H18A 0.9300 . ?
C19 Er2 2.759(8) 8_546 ?
C21 C22 1.479(12) . ?
C22 C27 1.341(12) . ?
C22 C23 1.415(12) . ?
C23 C24 1.401(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(11) . ?
C24 C28 1.503(11) . ?
C25 C26 1.407(11) . ?
C25 H25A 0.9300 . ?
C26 C29 1.441(11) . ?
C26 C27 1.451(12) . ?
C27 H27A 0.9300 . ?
C29 C30 1.147(11) . ?
C30 C30 1.415(16) 2_556 ?
C31 N1 1.312(19) . ?
C31 H31A 0.9300 . ?
C32 N1 1.44(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.410(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N2 1.304(17) . ?
C34 H34 0.9300 . ?
C35 N2 1.441(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N2 1.476(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.39(2) . ?
C37 H37A 0.9300 . ?
C38 N3 1.47(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N3 1.438(19) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N4 1.33(2) . ?
C40 H40 0.9300 . ?
C41 N4 1.390(18) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N4 1.45(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
O11 Er1 O8 77.3(2) . 3_455 ?
O11 Er1 O7 78.4(2) . 5_657 ?
O8 Er1 O7 127.21(19) 3_455 5_657 ?
O11 Er1 O12 125.4(2) . 7_557 ?
O8 Er1 O12 80.2(2) 3_455 7_557 ?
O7 Er1 O12 77.1(2) 5_657 7_557 ?
O11 Er1 O1 84.4(2) . . ?
O8 Er1 O1 141.4(2) 3_455 . ?
O7 Er1 O1 80.5(2) 5_657 . ?
O12 Er1 O1 136.9(2) 7_557 . ?
O11 Er1 O13 141.5(3) . . ?
O8 Er1 O13 74.7(2) 3_455 . ?
O7 Er1 O13 140.0(3) 5_657 . ?
O12 Er1 O13 74.8(3) 7_557 . ?
O1 Er1 O13 101.6(3) . . ?
O11 Er1 O14 78.6(3) . . ?
O8 Er1 O14 72.1(3) 3_455 . ?
O7 Er1 O14 144.9(2) 5_657 . ?
O12 Er1 O14 138.1(3) 7_557 . ?
O1 Er1 O14 71.2(3) . . ?
O13 Er1 O14 68.0(3) . . ?
O11 Er1 O2 134.5(2) . . ?
O8 Er1 O2 146.1(2) 3_455 . ?
O7 Er1 O2 78.6(2) 5_657 . ?
O12 Er1 O2 86.2(2) 7_557 . ?
O1 Er1 O2 53.3(2) . . ?
O13 Er1 O2 71.8(3) . . ?
O14 Er1 O2 99.6(3) . . ?
O11 Er1 C1 110.2(2) . . ?
O8 Er1 C1 152.5(3) 3_455 . ?
O7 Er1 C1 80.2(3) 5_657 . ?
O12 Er1 C1 112.5(2) 7_557 . ?
O1 Er1 C1 26.6(2) . . ?
O13 Er1 C1 85.0(3) . . ?
O14 Er1 C1 83.3(3) . . ?
O2 Er1 C1 26.8(2) . . ?
O4 Er2 O3 88.9(2) 7_547 . ?
O4 Er2 O16 79.2(3) 7_547 . ?
O3 Er2 O16 77.0(3) . . ?
O4 Er2 O15 90.1(3) 7_547 . ?
O3 Er2 O15 149.9(3) . . ?
O16 Er2 O15 73.3(3) . . ?
O4 Er2 O9 152.2(2) 7_547 . ?
O3 Er2 O9 110.6(3) . . ?
O16 Er2 O9 123.4(3) . . ?
O15 Er2 O9 82.6(3) . . ?
O4 Er2 O6 85.2(2) 7_547 8_445 ?
O3 Er2 O6 79.0(2) . 8_445 ?
O16 Er2 O6 151.5(3) . 8_445 ?
O15 Er2 O6 130.9(3) . 8_445 ?
O9 Er2 O6 79.7(3) . 8_445 ?
O4 Er2 O10 154.4(2) 7_547 . ?
O3 Er2 O10 78.7(2) . . ?
O16 Er2 O10 76.3(3) . . ?
O15 Er2 O10 89.7(3) . . ?
O9 Er2 O10 52.8(2) . . ?
O6 Er2 O10 113.7(2) 8_445 . ?
O4 Er2 O5 79.62(19) 7_547 8_445 ?
O3 Er2 O5 132.2(2) . 8_445 ?
O16 Er2 O5 143.2(3) . 8_445 ?
O15 Er2 O5 77.0(3) . 8_445 ?
O9 Er2 O5 72.6(2) . 8_445 ?
O6 Er2 O5 54.02(19) 8_445 8_445 ?
O10 Er2 O5 125.1(2) . 8_445 ?
O4 Er2 C19 82.0(2) 7_547 8_445 ?
O3 Er2 C19 105.5(3) . 8_445 ?
O16 Er2 C19 161.0(3) . 8_445 ?
O15 Er2 C19 104.2(3) . 8_445 ?
O9 Er2 C19 74.0(3) . 8_445 ?
O6 Er2 C19 26.8(2) 8_445 8_445 ?
O10 Er2 C19 122.7(3) . 8_445 ?
O5 Er2 C19 27.3(2) 8_445 8_445 ?
O4 Er2 C21 174.4(3) 7_547 . ?
O3 Er2 C21 96.1(3) . . ?
O16 Er2 C21 99.4(3) . . ?
O15 Er2 C21 84.3(3) . . ?
O9 Er2 C21 26.4(2) . . ?
O6 Er2 C21 98.2(3) 8_445 . ?
O10 Er2 C21 26.4(2) . . ?
O5 Er2 C21 98.7(2) 8_445 . ?
C19 Er2 C21 99.0(3) 8_445 . ?
C1 O1 Er1 95.2(6) . . ?
C1 O2 Er1 91.7(5) . . ?
C8 O3 Er2 147.6(7) . . ?
C8 O4 Er2 162.2(8) . 7_547 ?
C19 O5 Er2 90.8(4) . 8_546 ?
C19 O6 Er2 93.8(5) . 8_546 ?
C20 O7 Er1 136.4(5) . 5_657 ?
C20 O8 Er1 141.8(5) . 3_545 ?
C21 O9 Er2 95.5(6) . . ?
C21 O10 Er2 92.6(6) . . ?
C28 O11 Er1 177.9(7) . . ?
C28 O12 Er1 111.8(5) . 7_557 ?
C31 O13 Er1 131.5(10) . . ?
C34 O14 Er1 157.3(10) . . ?
C37 O15 Er2 124.5(12) . . ?
C40 O16 Er2 157.2(9) . . ?
O1 C1 O2 119.3(8) . . ?
O1 C1 C2 119.3(8) . . ?
O2 C1 C2 121.2(8) . . ?
O1 C1 Er1 58.2(5) . . ?
O2 C1 Er1 61.5(5) . . ?
C2 C1 Er1 168.7(8) . . ?
C7 C2 C3 118.8(8) . . ?
C7 C2 C1 121.4(7) . . ?
C3 C2 C1 119.8(8) . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 C9 122.3(8) . . ?
C5 C4 C9 119.0(7) . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.4(8) . . ?
C5 C6 C8 119.4(8) . . ?
C7 C6 C8 120.2(7) . . ?
C6 C7 C2 120.4(8) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
O3 C8 O4 125.0(9) . . ?
O3 C8 C6 116.9(7) . . ?
O4 C8 C6 118.1(8) . . ?
C10 C9 C4 175.1(10) . . ?
C9 C10 C11 177.6(10) . . ?
C12 C11 C10 175.0(11) . . ?
C11 C12 C13 174.0(11) . . ?
C18 C13 C14 120.8(8) . . ?
C18 C13 C12 118.6(8) . . ?
C14 C13 C12 120.5(8) . . ?
C15 C14 C13 118.9(8) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 C19 120.0(7) . . ?
C14 C15 C19 119.9(8) . . ?
C15 C16 C17 123.1(7) . . ?
C15 C16 H16A 118.4 . . ?
C17 C16 H16A 118.4 . . ?
C16 C17 C18 115.0(8) . . ?
C16 C17 C20 120.8(7) . . ?
C18 C17 C20 123.9(7) . . ?
C13 C18 C17 121.9(8) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
O6 C19 O5 121.3(7) . . ?
O6 C19 C15 119.2(8) . . ?
O5 C19 C15 119.5(7) . . ?
O6 C19 Er2 59.4(4) . 8_546 ?
O5 C19 Er2 61.9(4) . 8_546 ?
C15 C19 Er2 177.7(6) . 8_546 ?
O8 C20 O7 124.9(8) . . ?
O8 C20 C17 118.3(7) . . ?
O7 C20 C17 116.7(7) . . ?
O10 C21 O9 118.8(9) . . ?
O10 C21 C22 122.2(9) . . ?
O9 C21 C22 119.0(9) . . ?
O10 C21 Er2 61.0(5) . . ?
O9 C21 Er2 58.0(5) . . ?
C22 C21 Er2 173.2(8) . . ?
C27 C22 C23 120.8(8) . . ?
C27 C22 C21 118.9(8) . . ?
C23 C22 C21 120.3(8) . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.9(8) . . ?
C25 C24 C28 118.4(8) . . ?
C23 C24 C28 120.7(8) . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C29 122.2(8) . . ?
C25 C26 C27 119.6(8) . . ?
C29 C26 C27 118.1(8) . . ?
C22 C27 C26 119.5(8) . . ?
C22 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
O11 C28 O12 124.1(8) . . ?
O11 C28 C24 118.8(8) . . ?
O12 C28 C24 117.0(7) . . ?
C30 C29 C26 173.4(13) . . ?
C29 C30 C30 174.0(16) . 2_556 ?
O13 C31 N1 128.4(17) . . ?
O13 C31 H31A 115.8 . . ?
N1 C31 H31A 115.8 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 C34 N2 142.5(15) . . ?
O14 C34 H34 108.8 . . ?
N2 C34 H34 108.8 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 N3 125.5(18) . . ?
O15 C37 H37A 117.3 . . ?
N3 C37 H37A 117.3 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C40 N4 136.1(16) . . ?
O16 C40 H40 112.0 . . ?
N4 C40 H40 112.0 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 N1 C33 125.9(16) . . ?
C31 N1 C32 114.9(14) . . ?
C33 N1 C32 119.0(15) . . ?
C34 N2 C35 123.7(13) . . ?
C34 N2 C36 120.3(14) . . ?
C35 N2 C36 115.5(14) . . ?
C37 N3 C39 121.3(17) . . ?
C37 N3 C38 104.9(16) . . ?
C39 N3 C38 117.5(16) . . ?
C40 N4 C41 127.8(16) . . ?
C40 N4 C42 114.2(15) . . ?
C41 N4 C42 117.5(17) . . ?

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 Er1 O1 C1 166.1(7) . . . . ?
O8 Er1 O1 C1 -132.4(6) 3_455 . . . ?
O7 Er1 O1 C1 87.0(7) 5_657 . . . ?
O12 Er1 O1 C1 27.7(8) 7_557 . . . ?
O13 Er1 O1 C1 -52.4(7) . . . . ?
O14 Er1 O1 C1 -114.1(7) . . . . ?
O2 Er1 O1 C1 4.2(6) . . . . ?
O11 Er1 O2 C1 -29.8(8) . . . . ?
O8 Er1 O2 C1 125.5(6) 3_455 . . . ?
O7 Er1 O2 C1 -90.8(6) 5_657 . . . ?
O12 Er1 O2 C1 -168.3(6) 7_557 . . . ?
O1 Er1 O2 C1 -4.2(6) . . . . ?
O13 Er1 O2 C1 116.4(7) . . . . ?
O14 Er1 O2 C1 53.5(7) . . . . ?
O4 Er2 O3 C8 -35.7(12) 7_547 . . . ?
O16 Er2 O3 C8 43.5(12) . . . . ?
O15 Er2 O3 C8 52.7(14) . . . . ?
O9 Er2 O3 C8 164.6(12) . . . . ?
O6 Er2 O3 C8 -121.0(12) 8_445 . . . ?
O10 Er2 O3 C8 121.9(12) . . . . ?
O5 Er2 O3 C8 -110.6(12) 8_445 . . . ?
C19 Er2 O3 C8 -117.0(12) 8_445 . . . ?
C21 Er2 O3 C8 141.8(12) . . . . ?
O4 Er2 O9 C21 168.1(7) 7_547 . . . ?
O3 Er2 O9 C21 -59.8(8) . . . . ?
O16 Er2 O9 C21 27.9(9) . . . . ?
O15 Er2 O9 C21 92.2(8) . . . . ?
O6 Er2 O9 C21 -133.8(8) 8_445 . . . ?
O10 Er2 O9 C21 -3.2(7) . . . . ?
O5 Er2 O9 C21 170.8(8) 8_445 . . . ?
C19 Er2 O9 C21 -160.7(8) 8_445 . . . ?
O4 Er2 O10 C21 -167.3(7) 7_547 . . . ?
O3 Er2 O10 C21 130.3(8) . . . . ?
O16 Er2 O10 C21 -150.5(8) . . . . ?
O15 Er2 O10 C21 -77.7(8) . . . . ?
O9 Er2 O10 C21 3.2(7) . . . . ?
O6 Er2 O10 C21 57.8(7) 8_445 . . . ?
O5 Er2 O10 C21 -3.8(8) 8_445 . . . ?
C19 Er2 O10 C21 29.1(8) 8_445 . . . ?
O8 Er1 O11 C28 81(21) 3_455 . . . ?
O7 Er1 O11 C28 -52(21) 5_657 . . . ?
O12 Er1 O11 C28 13(21) 7_557 . . . ?
O1 Er1 O11 C28 -134(21) . . . . ?
O13 Er1 O11 C28 125(21) . . . . ?
O14 Er1 O11 C28 154(21) . . . . ?
O2 Er1 O11 C28 -113(21) . . . . ?
C1 Er1 O11 C28 -127(21) . . . . ?
O11 Er1 O13 C31 -154.4(10) . . . . ?
O8 Er1 O13 C31 -109.7(11) 3_455 . . . ?
O7 Er1 O13 C31 20.8(13) 5_657 . . . ?
O12 Er1 O13 C31 -25.9(11) 7_557 . . . ?
O1 Er1 O13 C31 109.9(11) . . . . ?
O14 Er1 O13 C31 173.8(12) . . . . ?
O2 Er1 O13 C31 65.1(11) . . . . ?
C1 Er1 O13 C31 89.0(11) . . . . ?
O11 Er1 O14 C34 78(2) . . . . ?
O8 Er1 O14 C34 158(2) 3_455 . . . ?
O7 Er1 O14 C34 28(2) 5_657 . . . ?
O12 Er1 O14 C34 -151(2) 7_557 . . . ?
O1 Er1 O14 C34 -10(2) . . . . ?
O13 Er1 O14 C34 -122(2) . . . . ?
O2 Er1 O14 C34 -56(2) . . . . ?
C1 Er1 O14 C34 -34(2) . . . . ?
O4 Er2 O15 C37 -84.5(11) 7_547 . . . ?
O3 Er2 O15 C37 -172.5(10) . . . . ?
O16 Er2 O15 C37 -163.2(12) . . . . ?
O9 Er2 O15 C37 68.6(11) . . . . ?
O6 Er2 O15 C37 -0.8(13) 8_445 . . . ?
O10 Er2 O15 C37 121.1(11) . . . . ?
O5 Er2 O15 C37 -5.2(11) 8_445 . . . ?
C19 Er2 O15 C37 -2.7(12) 8_445 . . . ?
C21 Er2 O15 C37 95.2(11) . . . . ?
O4 Er2 O16 C40 6(3) 7_547 . . . ?
O3 Er2 O16 C40 -85(3) . . . . ?
O15 Er2 O16 C40 100(3) . . . . ?
O9 Er2 O16 C40 168(3) . . . . ?
O6 Er2 O16 C40 -52(3) 8_445 . . . ?
O10 Er2 O16 C40 -166(3) . . . . ?
O5 Er2 O16 C40 62(3) 8_445 . . . ?
C19 Er2 O16 C40 15(3) 8_445 . . . ?
C21 Er2 O16 C40 -179(100) . . . . ?
Er1 O1 C1 O2 -7.5(11) . . . . ?
Er1 O1 C1 C2 167.1(9) . . . . ?
Er1 O2 C1 O1 7.3(11) . . . . ?
Er1 O2 C1 C2 -167.3(9) . . . . ?
O11 Er1 C1 O1 -14.7(7) . . . . ?
O8 Er1 C1 O1 86.8(8) 3_455 . . . ?
O7 Er1 C1 O1 -88.4(6) 5_657 . . . ?
O12 Er1 C1 O1 -159.9(6) 7_557 . . . ?
O13 Er1 C1 O1 128.8(7) . . . . ?
O14 Er1 C1 O1 60.5(7) . . . . ?
O2 Er1 C1 O1 -172.5(11) . . . . ?
O11 Er1 C1 O2 157.8(6) . . . . ?
O8 Er1 C1 O2 -100.7(7) 3_455 . . . ?
O7 Er1 C1 O2 84.1(6) 5_657 . . . ?
O12 Er1 C1 O2 12.6(7) 7_557 . . . ?
O1 Er1 C1 O2 172.5(11) . . . . ?
O13 Er1 C1 O2 -58.6(6) . . . . ?
O14 Er1 C1 O2 -127.0(6) . . . . ?
O11 Er1 C1 C2 -96(3) . . . . ?
O8 Er1 C1 C2 6(3) 3_455 . . . ?
O7 Er1 C1 C2 -169(3) 5_657 . . . ?
O12 Er1 C1 C2 119(3) 7_557 . . . ?
O1 Er1 C1 C2 -81(3) . . . . ?
O13 Er1 C1 C2 48(3) . . . . ?
O14 Er1 C1 C2 -20(3) . . . . ?
O2 Er1 C1 C2 107(3) . . . . ?
O1 C1 C2 C7 2.6(16) . . . . ?
O2 C1 C2 C7 177.2(10) . . . . ?
Er1 C1 C2 C7 77(3) . . . . ?
O1 C1 C2 C3 -178.8(10) . . . . ?
O2 C1 C2 C3 -4.3(16) . . . . ?
Er1 C1 C2 C3 -105(3) . . . . ?
C7 C2 C3 C4 -1.0(15) . . . . ?
C1 C2 C3 C4 -179.6(10) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
C2 C3 C4 C9 179.6(10) . . . . ?
C3 C4 C5 C6 -0.3(15) . . . . ?
C9 C4 C5 C6 179.5(10) . . . . ?
C4 C5 C6 C7 2.7(16) . . . . ?
C4 C5 C6 C8 179.9(10) . . . . ?
C5 C6 C7 C2 -4.3(16) . . . . ?
C8 C6 C7 C2 178.5(10) . . . . ?
C3 C2 C7 C6 3.4(15) . . . . ?
C1 C2 C7 C6 -178.0(10) . . . . ?
Er2 O3 C8 O4 59(2) . . . . ?
Er2 O3 C8 C6 -120.0(11) . . . . ?
Er2 O4 C8 O3 -68(3) 7_547 . . . ?
Er2 O4 C8 C6 111.7(19) 7_547 . . . ?
C5 C6 C8 O3 -176.4(10) . . . . ?
C7 C6 C8 O3 0.8(16) . . . . ?
C5 C6 C8 O4 4.3(16) . . . . ?
C7 C6 C8 O4 -178.5(10) . . . . ?
C3 C4 C9 C10 -139(12) . . . . ?
C5 C4 C9 C10 41(13) . . . . ?
C4 C9 C10 C11 -72(33) . . . . ?
C9 C10 C11 C12 71(32) . . . . ?
C10 C11 C12 C13 4(20) . . . . ?
C11 C12 C13 C18 48(10) . . . . ?
C11 C12 C13 C14 -132(10) . . . . ?
C18 C13 C14 C15 -2.8(14) . . . . ?
C12 C13 C14 C15 177.2(8) . . . . ?
C13 C14 C15 C16 1.3(13) . . . . ?
C13 C14 C15 C19 -178.9(8) . . . . ?
C14 C15 C16 C17 2.8(14) . . . . ?
C19 C15 C16 C17 -177.0(8) . . . . ?
C15 C16 C17 C18 -5.0(13) . . . . ?
C15 C16 C17 C20 -179.0(8) . . . . ?
C14 C13 C18 C17 0.3(14) . . . . ?
C12 C13 C18 C17 -179.7(8) . . . . ?
C16 C17 C18 C13 3.5(13) . . . . ?
C20 C17 C18 C13 177.2(8) . . . . ?
Er2 O6 C19 O5 1.9(9) 8_546 . . . ?
Er2 O6 C19 C15 -177.9(7) 8_546 . . . ?
Er2 O5 C19 O6 -1.9(9) 8_546 . . . ?
Er2 O5 C19 C15 177.9(7) 8_546 . . . ?
C16 C15 C19 O6 10.1(13) . . . . ?
C14 C15 C19 O6 -169.7(8) . . . . ?
C16 C15 C19 O5 -169.7(8) . . . . ?
C14 C15 C19 O5 10.5(13) . . . . ?
C16 C15 C19 Er2 -42(16) . . . 8_546 ?
C14 C15 C19 Er2 138(16) . . . 8_546 ?
Er1 O8 C20 O7 -30.9(14) 3_545 . . . ?
Er1 O8 C20 C17 144.3(7) 3_545 . . . ?
Er1 O7 C20 O8 -8.4(13) 5_657 . . . ?
Er1 O7 C20 C17 176.3(5) 5_657 . . . ?
C16 C17 C20 O8 6.3(12) . . . . ?
C18 C17 C20 O8 -167.1(8) . . . . ?
C16 C17 C20 O7 -178.1(8) . . . . ?
C18 C17 C20 O7 8.5(13) . . . . ?
Er2 O10 C21 O9 -5.5(12) . . . . ?
Er2 O10 C21 C22 173.0(11) . . . . ?
Er2 O9 C21 O10 5.7(13) . . . . ?
Er2 O9 C21 C22 -172.9(10) . . . . ?
O4 Er2 C21 O10 105(2) 7_547 . . . ?
O3 Er2 C21 O10 -48.8(7) . . . . ?
O16 Er2 C21 O10 29.0(8) . . . . ?
O15 Er2 C21 O10 101.0(7) . . . . ?
O9 Er2 C21 O10 -174.3(13) . . . . ?
O6 Er2 C21 O10 -128.5(7) 8_445 . . . ?
O5 Er2 C21 O10 176.9(7) 8_445 . . . ?
C19 Er2 C21 O10 -155.6(7) 8_445 . . . ?
O4 Er2 C21 O9 -81(3) 7_547 . . . ?
O3 Er2 C21 O9 125.6(7) . . . . ?
O16 Er2 C21 O9 -156.7(7) . . . . ?
O15 Er2 C21 O9 -84.7(8) . . . . ?
O6 Er2 C21 O9 45.8(8) 8_445 . . . ?
O10 Er2 C21 O9 174.3(13) . . . . ?
O5 Er2 C21 O9 -8.8(8) 8_445 . . . ?
C19 Er2 C21 O9 18.8(8) 8_445 . . . ?
O4 Er2 C21 C22 -15(8) 7_547 . . . ?
O3 Er2 C21 C22 -168(6) . . . . ?
O16 Er2 C21 C22 -91(6) . . . . ?
O15 Er2 C21 C22 -19(6) . . . . ?
O9 Er2 C21 C22 66(6) . . . . ?
O6 Er2 C21 C22 112(6) 8_445 . . . ?
O10 Er2 C21 C22 -120(7) . . . . ?
O5 Er2 C21 C22 57(6) 8_445 . . . ?
C19 Er2 C21 C22 85(6) 8_445 . . . ?
O10 C21 C22 C27 -163.4(12) . . . . ?
O9 C21 C22 C27 15.1(18) . . . . ?
Er2 C21 C22 C27 -47(7) . . . . ?
O10 C21 C22 C23 18.5(18) . . . . ?
O9 C21 C22 C23 -163.0(11) . . . . ?
Er2 C21 C22 C23 135(6) . . . . ?
C27 C22 C23 C24 1.4(18) . . . . ?
C21 C22 C23 C24 179.5(11) . . . . ?
C22 C23 C24 C25 -0.1(17) . . . . ?
C22 C23 C24 C28 -179.1(10) . . . . ?
C23 C24 C25 C26 0.0(17) . . . . ?
C28 C24 C25 C26 179.0(10) . . . . ?
C24 C25 C26 C29 -177.3(11) . . . . ?
C24 C25 C26 C27 -1.1(17) . . . . ?
C23 C22 C27 C26 -2.5(18) . . . . ?
C21 C22 C27 C26 179.4(10) . . . . ?
C25 C26 C27 C22 2.4(17) . . . . ?
C29 C26 C27 C22 178.7(11) . . . . ?
Er1 O11 C28 O12 -22(22) . . . . ?
Er1 O11 C28 C24 158(21) . . . . ?
Er1 O12 C28 O11 8.9(14) 7_557 . . . ?
Er1 O12 C28 C24 -170.9(7) 7_557 . . . ?
C25 C24 C28 O11 172.1(11) . . . . ?
C23 C24 C28 O11 -8.8(16) . . . . ?
C25 C24 C28 O12 -8.1(16) . . . . ?
C23 C24 C28 O12 171.0(10) . . . . ?
C25 C26 C29 C30 -116(9) . . . . ?
C27 C26 C29 C30 67(10) . . . . ?
C26 C29 C30 C30 -134(11) . . . 2_556 ?
Er1 O13 C31 N1 172.8(9) . . . . ?
Er1 O14 C34 N2 -177.1(13) . . . . ?
Er2 O15 C37 N3 163.8(12) . . . . ?
Er2 O16 C40 N4 -121(2) . . . . ?
O13 C31 N1 C33 172.6(13) . . . . ?
O13 C31 N1 C32 -3(2) . . . . ?
O14 C34 N2 C35 -21(3) . . . . ?
O14 C34 N2 C36 168.0(17) . . . . ?
O15 C37 N3 C39 -157.5(15) . . . . ?
O15 C37 N3 C38 -21(2) . . . . ?
O16 C40 N4 C41 -164.3(16) . . . . ?
O16 C40 N4 C42 24(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.774
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.293
# 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 -0.007 -0.009 2289 1081 ' '
2 0.500 0.180 -0.002 2289 1081 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 1478793'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-10-24 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 H37 N4 O16 Yb2'
_chemical_formula_weight         1199.84

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   29.8541(10)
_cell_length_b                   20.9459(6)
_cell_length_c                   19.3789(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0710(10)
_cell_angle_gamma                90.00
_cell_volume                     12087.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.2705
_cell_measurement_theta_max      27.5422

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4680
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13903
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.55
_reflns_number_total             13903
_reflns_number_gt                10156
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1211P)²+78.2316P] 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         13903
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.276930(10) 0.175800(13) 1.057120(17) 0.03460(12) Uani 1 1 d . . .
Yb2 Yb 0.182180(12) -0.170880(14) 0.963050(18) 0.04088(13) Uani 1 1 d . . .
O1 O 0.3399(2) 0.1048(3) 1.0704(4) 0.0602(16) Uani 1 1 d . A .
O2 O 0.2774(2) 0.0707(3) 1.0194(4) 0.0630(17) Uani 1 1 d . A .
O3 O 0.2570(2) -0.1601(3) 0.9667(4) 0.0638(18) Uani 1 1 d . A .
O4 O 0.3083(2) -0.2286(3) 1.0034(3) 0.0557(15) Uani 1 1 d . . .
O5 O 0.62908(18) -0.2761(3) 1.3819(3) 0.0467(13) Uani 1 1 d . . .
O6 O 0.69716(19) -0.2914(3) 1.3529(3) 0.0536(14) Uani 1 1 d . . .
O7 O 0.68946(18) -0.1919(3) 1.0446(3) 0.0469(13) Uani 1 1 d . . .
O8 O 0.73191(17) -0.2567(3) 1.1113(3) 0.0469(13) Uani 1 1 d . . .
O9 O 0.1912(2) -0.0569(3) 0.9749(4) 0.0701(19) Uani 1 1 d . B .
O10 O 0.1489(3) -0.0923(3) 0.8919(4) 0.078(2) Uani 1 1 d . B .
O11 O 0.2166(2) 0.1844(3) 0.9815(4) 0.0590(16) Uani 1 1 d . . .
O12 O 0.17325(19) 0.2434(3) 0.9124(3) 0.0543(15) Uani 1 1 d . . .
O13 O 0.2931(3) 0.1574(4) 1.1744(5) 0.083(2) Uani 1 1 d . . .
O14 O 0.2221(3) 0.1110(4) 1.1095(5) 0.082(2) Uani 1 1 d . . .
O15 O 0.2007(3) -0.1571(4) 1.0775(5) 0.085(2) Uani 1 1 d . . .
O16 O 0.1173(4) -0.1684(4) 1.0185(6) 0.095(3) Uani 1 1 d . . .
C1 C 0.3167(3) 0.0601(4) 1.0447(5) 0.057(2) Uani 1 1 d . . .
C2 C 0.3340(3) -0.0063(4) 1.0468(5) 0.051(2) Uani 1 1 d . A .
C3 C 0.3768(3) -0.0195(4) 1.0766(5) 0.052(2) Uani 1 1 d . . .
H3A H 0.3949 0.0136 1.0943 0.062 Uiso 1 1 calc R A .
C4 C 0.3928(3) -0.0826(4) 1.0803(5) 0.051(2) Uani 1 1 d . A .
C5 C 0.3651(3) -0.1318(4) 1.0540(5) 0.052(2) Uani 1 1 d . . .
H5A H 0.3754 -0.1737 1.0566 0.062 Uiso 1 1 calc R A .
C6 C 0.3226(3) -0.1189(4) 1.0239(5) 0.052(2) Uani 1 1 d . A .
C7 C 0.3069(3) -0.0567(4) 1.0191(5) 0.054(2) Uani 1 1 d . . .
H7A H 0.2787 -0.0482 0.9977 0.065 Uiso 1 1 calc R A .
C8 C 0.2941(3) -0.1737(4) 0.9955(6) 0.058(2) Uani 1 1 d . . .
C9 C 0.4368(3) -0.0965(4) 1.1113(5) 0.052(2) Uani 1 1 d . . .
C10 C 0.4732(3) -0.1134(4) 1.1341(5) 0.052(2) Uani 1 1 d . A .
C11 C 0.5149(3) -0.1356(4) 1.1578(5) 0.052(2) Uani 1 1 d . . .
C12 C 0.5512(3) -0.1563(4) 1.1771(5) 0.052(2) Uani 1 1 d . A .
C13 C 0.5929(3) -0.1840(4) 1.1920(5) 0.050(2) Uani 1 1 d . . .
C14 C 0.6055(3) -0.2117(4) 1.2570(5) 0.0495(19) Uani 1 1 d . A .
H14A H 0.5857 -0.2094 1.2919 0.059 Uiso 1 1 calc R . .
C15 C 0.6459(3) -0.2418(4) 1.2701(4) 0.0477(19) Uani 1 1 d . . .
C16 C 0.6763(3) -0.2443(4) 1.2198(4) 0.0474(19) Uani 1 1 d . A .
H16A H 0.7039 -0.2641 1.2294 0.057 Uiso 1 1 calc R . .
C17 C 0.6661(3) -0.2174(4) 1.1542(4) 0.0471(19) Uani 1 1 d . . .
C18 C 0.6250(3) -0.1877(4) 1.1413(5) 0.0491(19) Uani 1 1 d . A .
H18A H 0.6181 -0.1696 1.0980 0.059 Uiso 1 1 calc R . .
C19 C 0.6582(3) -0.2718(4) 1.3387(4) 0.0472(19) Uani 1 1 d . . .
C20 C 0.6984(3) -0.2215(4) 1.0993(4) 0.0451(18) Uani 1 1 d . A .
C21 C 0.1639(3) -0.0462(4) 0.9263(6) 0.064(3) Uani 1 1 d . . .
C22 C 0.1487(3) 0.0191(4) 0.9076(5) 0.061(2) Uani 1 1 d . B .
C23 C 0.1729(3) 0.0723(4) 0.9323(5) 0.061(2) Uani 1 1 d . . .
H23A H 0.1988 0.0670 0.9611 0.073 Uiso 1 1 calc R B .
C24 C 0.1582(3) 0.1327(4) 0.9138(5) 0.056(2) Uani 1 1 d . B .
C25 C 0.1193(3) 0.1415(4) 0.8725(5) 0.057(2) Uani 1 1 d . . .
H25A H 0.1096 0.1824 0.8604 0.068 Uiso 1 1 calc R B .
C26 C 0.0946(3) 0.0887(4) 0.8489(5) 0.059(2) Uani 1 1 d . B .
C27 C 0.1105(3) 0.0264(4) 0.8658(5) 0.062(3) Uani 1 1 d . . .
H27A H 0.0949 -0.0092 0.8484 0.075 Uiso 1 1 calc R B .
C28 C 0.1847(3) 0.1916(4) 0.9380(5) 0.053(2) Uani 1 1 d . . .
C29 C 0.0541(3) 0.0956(4) 0.8051(5) 0.061(3) Uani 1 1 d . . .
C30 C 0.0202(3) 0.0976(4) 0.7709(5) 0.064(3) Uani 1 1 d . . .
C31 C 0.3270(5) 0.1716(6) 1.2110(9) 0.093(4) Uani 1 1 d . . .
H31A H 0.3515 0.1835 1.1869 0.112 Uiso 1 1 calc R . .
C32 C 0.3780(6) 0.1766(8) 1.3143(10) 0.123(6) Uani 1 1 d . . .
H32A H 0.3988 0.1912 1.2821 0.184 Uiso 1 1 calc R . .
H32B H 0.3871 0.1353 1.3316 0.184 Uiso 1 1 calc R . .
H32C H 0.3776 0.2062 1.3521 0.184 Uiso 1 1 calc R . .
C33 C 0.2958(6) 0.1535(9) 1.3161(10) 0.124(6) Uani 1 1 d . . .
H33A H 0.2696 0.1534 1.2845 0.186 Uiso 1 1 calc R . .
H33B H 0.2916 0.1831 1.3530 0.186 Uiso 1 1 calc R . .
H33C H 0.3006 0.1115 1.3349 0.186 Uiso 1 1 calc R . .
C34 C 0.1963(9) 0.1012(12) 1.1553(16) 0.082(7) Uani 0.502(14) 1 d P A 1
H34A H 0.2081 0.1142 1.1988 0.099 Uiso 0.502(14) 1 calc PR A 1
C34A C 0.1975(8) 0.0621(12) 1.1114(15) 0.077(7) Uani 0.498(14) 1 d P A 2
H34B H 0.1939 0.0386 1.0707 0.092 Uiso 0.498(14) 1 calc PR A 2
C35 C 0.1308(8) 0.0514(12) 1.0964(14) 0.086(7) Uani 0.502(14) 1 d P A 1
H35A H 0.1487 0.0549 1.0573 0.129 Uiso 0.502(14) 1 calc PR A 1
H35B H 0.1036 0.0754 1.0876 0.129 Uiso 0.502(14) 1 calc PR A 1
H35C H 0.1236 0.0074 1.1038 0.129 Uiso 0.502(14) 1 calc PR A 1
C35A C 0.1790(9) 0.0689(12) 1.2320(14) 0.089(8) Uani 0.498(14) 1 d P A 2
H35D H 0.1960 0.1078 1.2311 0.134 Uiso 0.498(14) 1 calc PR A 2
H35E H 0.1935 0.0400 1.2649 0.134 Uiso 0.498(14) 1 calc PR A 2
H35F H 0.1493 0.0782 1.2452 0.134 Uiso 0.498(14) 1 calc PR A 2
C36 C 0.1343(9) 0.0778(12) 1.2211(14) 0.089(8) Uani 0.502(14) 1 d P A 1
H36A H 0.1547 0.0958 1.2564 0.133 Uiso 0.502(14) 1 calc PR A 1
H36B H 0.1265 0.0352 1.2341 0.133 Uiso 0.502(14) 1 calc PR A 1
H36C H 0.1077 0.1035 1.2160 0.133 Uiso 0.502(14) 1 calc PR A 1
C36A C 0.1507(9) -0.0183(12) 1.1586(15) 0.091(8) Uani 0.498(14) 1 d P A 2
H36D H 0.1514 -0.0348 1.1125 0.136 Uiso 0.498(14) 1 calc PR A 2
H36E H 0.1201 -0.0099 1.1683 0.136 Uiso 0.498(14) 1 calc PR A 2
H36F H 0.1635 -0.0490 1.1910 0.136 Uiso 0.498(14) 1 calc PR A 2
C37 C 0.1968(18) -0.162(2) 1.139(4) 0.091(12) Uani 0.520(19) 1 d P B 1
H37 H 0.1722 -0.1864 1.1508 0.109 Uiso 0.520(19) 1 calc PR B 1
C37A C 0.2132(17) -0.179(2) 1.135(4) 0.084(13) Uani 0.480(19) 1 d P B 2
H37A H 0.2391 -0.2035 1.1376 0.101 Uiso 0.480(19) 1 calc PR B 2
C38 C 0.2105(10) -0.1545(15) 1.2620(15) 0.093(8) Uani 0.520(19) 1 d P B 1
H38A H 0.1816 -0.1746 1.2597 0.139 Uiso 0.520(19) 1 calc PR B 1
H38B H 0.2097 -0.1161 1.2890 0.139 Uiso 0.520(19) 1 calc PR B 1
H38C H 0.2326 -0.1831 1.2832 0.139 Uiso 0.520(19) 1 calc PR B 1
C38A C 0.1505(10) -0.1379(14) 1.1960(16) 0.097(9) Uani 0.480(19) 1 d P B 2
H38D H 0.1431 -0.1185 1.1518 0.146 Uiso 0.480(19) 1 calc PR B 2
H38E H 0.1525 -0.1055 1.2312 0.146 Uiso 0.480(19) 1 calc PR B 2
H38F H 0.1276 -0.1681 1.2059 0.146 Uiso 0.480(19) 1 calc PR B 2
C39 C 0.2647(8) -0.1090(12) 1.1852(14) 0.088(8) Uani 0.520(19) 1 d P B 1
H39A H 0.2843 -0.1386 1.1641 0.132 Uiso 0.520(19) 1 calc PR B 1
H39B H 0.2779 -0.0966 1.2297 0.132 Uiso 0.520(19) 1 calc PR B 1
H39C H 0.2605 -0.0720 1.1563 0.132 Uiso 0.520(19) 1 calc PR B 1
C39A C 0.2110(11) -0.2015(17) 1.2571(16) 0.093(9) Uani 0.480(19) 1 d P B 2
H39D H 0.2147 -0.2462 1.2482 0.140 Uiso 0.480(19) 1 calc PR B 2
H39E H 0.1907 -0.1959 1.2928 0.140 Uiso 0.480(19) 1 calc PR B 2
H39F H 0.2395 -0.1831 1.2716 0.140 Uiso 0.480(19) 1 calc PR B 2
C40 C 0.0763(7) -0.1704(7) 1.0048(11) 0.112(5) Uani 1 1 d . B .
H40A H 0.0667 -0.1701 0.9581 0.134 Uiso 1 1 calc R . .
C41 C 0.0579(7) -0.1713(8) 1.1223(11) 0.130(6) Uani 1 1 d . B .
H41A H 0.0901 -0.1701 1.1284 0.195 Uiso 1 1 calc R . .
H41B H 0.0471 -0.2088 1.1441 0.195 Uiso 1 1 calc R . .
H41C H 0.0457 -0.1340 1.1428 0.195 Uiso 1 1 calc R . .
C42 C -0.0032(7) -0.1755(8) 1.0306(11) 0.138(7) Uani 1 1 d . B .
H42A H -0.0081 -0.1761 0.9811 0.207 Uiso 1 1 calc R . .
H42B H -0.0176 -0.1386 1.0485 0.207 Uiso 1 1 calc R . .
H42C H -0.0156 -0.2134 1.0494 0.207 Uiso 1 1 calc R . .
N1 N 0.3341(5) 0.1724(6) 1.2802(8) 0.107(4) Uani 1 1 d . . .
N2 N 0.1553(9) 0.0761(12) 1.1566(13) 0.086(6) Uani 0.502(14) 1 d P A 1
N2A N 0.1763(9) 0.0402(12) 1.1645(13) 0.085(6) Uani 0.498(14) 1 d P A 2
N3 N 0.2223(9) -0.1388(11) 1.1930(13) 0.091(7) Uani 0.520(19) 1 d P B 1
N3A N 0.1931(11) -0.1703(12) 1.1950(17) 0.091(8) Uani 0.480(19) 1 d P B 2
N4 N 0.0443(6) -0.1728(7) 1.0497(9) 0.121(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O11 2.248(6) . ?
Yb1 O8 2.260(5) 3_455 ?
Yb1 O7 2.300(6) 5_657 ?
Yb1 O12 2.303(5) 7_557 ?
Yb1 O2 2.319(6) . ?
Yb1 O13 2.321(9) . ?
Yb1 O1 2.397(6) . ?
Yb1 O14 2.405(9) . ?
Yb1 C1 2.717(9) . ?
Yb1 C28 3.004(8) 7_557 ?
Yb1 O11 3.031(6) 7_557 ?
Yb1 Yb1 4.0796(5) 7_557 ?
Yb2 O4 2.216(6) 7_547 ?
Yb2 O3 2.242(7) . ?
Yb2 O15 2.265(10) . ?
Yb2 O16 2.281(11) . ?
Yb2 O10 2.324(7) . ?
Yb2 O6 2.349(6) 8_445 ?
Yb2 O9 2.412(7) . ?
Yb2 O5 2.423(5) 8_445 ?
Yb2 C19 2.742(8) 8_445 ?
Yb2 C21 2.752(9) . ?
O1 C1 1.247(10) . ?
O2 C1 1.259(10) . ?
O3 C8 1.237(11) . ?
O4 C8 1.231(9) . ?
O4 Yb2 2.216(6) 7_547 ?
O5 C19 1.252(10) . ?
O5 Yb2 2.423(5) 8_546 ?
O6 C19 1.246(9) . ?
O6 Yb2 2.349(6) 8_546 ?
O7 C20 1.240(9) . ?
O7 Yb1 2.300(6) 5_657 ?
O8 C20 1.252(8) . ?
O8 Yb1 2.260(5) 3_545 ?
O9 C21 1.222(11) . ?
O10 C21 1.239(11) . ?
O11 C28 1.235(10) . ?
O11 Yb1 3.031(6) 7_557 ?
O12 C28 1.231(10) . ?
O12 Yb1 2.303(5) 7_557 ?
O13 C31 1.229(16) . ?
O14 C34 1.23(3) . ?
O14 C34A 1.26(3) . ?
O15 C37 1.22(7) . ?
O15 C37A 1.24(6) . ?
O16 C40 1.23(2) . ?
C1 C2 1.484(11) . ?
C2 C3 1.391(11) . ?
C2 C7 1.414(11) . ?
C3 C4 1.405(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(11) . ?
C4 C9 1.435(10) . ?
C5 C6 1.387(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(11) . ?
C6 C8 1.508(12) . ?
C7 H7A 0.9300 . ?
C9 C10 1.196(11) . ?
C10 C11 1.377(10) . ?
C11 C12 1.202(11) . ?
C12 C13 1.385(11) . ?
C13 C14 1.412(11) . ?
C13 C18 1.422(13) . ?
C14 C15 1.370(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(12) . ?
C15 C19 1.492(11) . ?
C16 C17 1.404(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(10) . ?
C17 C20 1.489(12) . ?
C18 H18A 0.9300 . ?
C19 Yb2 2.742(8) 8_546 ?
C21 C22 1.477(12) . ?
C22 C27 1.360(11) . ?
C22 C23 1.392(12) . ?
C23 C24 1.379(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(11) . ?
C24 C28 1.521(11) . ?
C25 C26 1.388(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.419(11) . ?
C26 C29 1.434(11) . ?
C27 H27A 0.9300 . ?
C28 Yb1 3.004(8) 7_557 ?
C29 C30 1.172(11) . ?
C30 C30 1.402(16) 2_556 ?
C31 N1 1.34(2) . ?
C31 H31A 0.9300 . ?
C32 N1 1.43(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.44(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N2 1.33(3) . ?
C34 H34A 0.9300 . ?
C34A N2A 1.33(3) . ?
C34A H34B 0.9300 . ?
C35 N2 1.43(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35A N2A 1.44(3) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36 N2 1.44(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36A N2A 1.44(3) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37 N3 1.34(7) . ?
C37 H37 0.9300 . ?
C37A N3A 1.35(7) . ?
C37A H37A 0.9300 . ?
C38 N3 1.44(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38A N3A 1.44(4) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39 N3 1.43(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39A N3A 1.44(4) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40 N4 1.34(2) . ?
C40 H40A 0.9300 . ?
C41 N4 1.44(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N4 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
O11 Yb1 O8 77.1(2) . 3_455 ?
O11 Yb1 O7 78.9(2) . 5_657 ?
O8 Yb1 O7 128.07(19) 3_455 5_657 ?
O11 Yb1 O12 125.5(2) . 7_557 ?
O8 Yb1 O12 79.4(2) 3_455 7_557 ?
O7 Yb1 O12 78.4(2) 5_657 7_557 ?
O11 Yb1 O2 83.9(2) . . ?
O8 Yb1 O2 139.2(2) 3_455 . ?
O7 Yb1 O2 81.7(2) 5_657 . ?
O12 Yb1 O2 139.5(2) 7_557 . ?
O11 Yb1 O13 138.8(3) . . ?
O8 Yb1 O13 74.8(2) 3_455 . ?
O7 Yb1 O13 142.2(3) 5_657 . ?
O12 Yb1 O13 77.6(3) 7_557 . ?
O2 Yb1 O13 98.4(3) . . ?
O11 Yb1 O1 134.9(2) . . ?
O8 Yb1 O1 145.7(2) 3_455 . ?
O7 Yb1 O1 78.2(2) 5_657 . ?
O12 Yb1 O1 86.6(2) 7_557 . ?
O2 Yb1 O1 54.8(2) . . ?
O13 Yb1 O1 71.7(3) . . ?
O11 Yb1 O14 77.5(3) . . ?
O8 Yb1 O14 73.3(3) 3_455 . ?
O7 Yb1 O14 142.7(3) 5_657 . ?
O12 Yb1 O14 138.8(3) 7_557 . ?
O2 Yb1 O14 67.5(3) . . ?
O13 Yb1 O14 66.0(3) . . ?
O1 Yb1 O14 99.0(2) . . ?
O11 Yb1 C1 110.5(2) . . ?
O8 Yb1 C1 151.3(3) 3_455 . ?
O7 Yb1 C1 80.5(3) 5_657 . ?
O12 Yb1 C1 113.6(2) 7_557 . ?
O2 Yb1 C1 27.5(2) . . ?
O13 Yb1 C1 82.9(3) . . ?
O1 Yb1 C1 27.3(2) . . ?
O14 Yb1 C1 81.3(3) . . ?
O11 Yb1 C28 103.5(2) . 7_557 ?
O8 Yb1 C28 69.2(2) 3_455 7_557 ?
O7 Yb1 C28 72.7(3) 5_657 7_557 ?
O12 Yb1 C28 22.2(2) 7_557 7_557 ?
O2 Yb1 C28 151.2(3) . 7_557 ?
O13 Yb1 C28 94.0(3) . 7_557 ?
O1 Yb1 C28 106.0(2) . 7_557 ?
O14 Yb1 C28 141.0(3) . 7_557 ?
C1 Yb1 C28 131.3(3) . 7_557 ?
O11 Yb1 O11 79.9(2) . 7_557 ?
O8 Yb1 O11 64.0(2) 3_455 7_557 ?
O7 Yb1 O11 66.9(2) 5_657 7_557 ?
O12 Yb1 O11 45.71(17) 7_557 7_557 ?
O2 Yb1 O11 146.8(2) . 7_557 ?
O13 Yb1 O11 112.9(2) . 7_557 ?
O1 Yb1 O11 124.2(2) . 7_557 ?
O14 Yb1 O11 135.0(2) . 7_557 ?
C1 Yb1 O11 143.5(3) . 7_557 ?
C28 Yb1 O11 23.61(19) 7_557 7_557 ?
O11 Yb1 Yb1 47.00(16) . 7_557 ?
O8 Yb1 Yb1 63.33(13) 3_455 7_557 ?
O7 Yb1 Yb1 66.56(13) 5_657 7_557 ?
O12 Yb1 Yb1 78.55(14) 7_557 7_557 ?
O2 Yb1 Yb1 124.26(16) . 7_557 ?
O13 Yb1 Yb1 134.7(2) . 7_557 ?
O1 Yb1 Yb1 143.78(17) . 7_557 ?
O14 Yb1 Yb1 113.91(19) . 7_557 ?
C1 Yb1 Yb1 142.2(2) . 7_557 ?
C28 Yb1 Yb1 56.45(15) 7_557 7_557 ?
O11 Yb1 Yb1 32.85(11) 7_557 7_557 ?
O4 Yb2 O3 88.8(2) 7_547 . ?
O4 Yb2 O15 79.4(3) 7_547 . ?
O3 Yb2 O15 77.4(3) . . ?
O4 Yb2 O16 88.8(3) 7_547 . ?
O3 Yb2 O16 149.4(3) . . ?
O15 Yb2 O16 72.1(4) . . ?
O4 Yb2 O10 152.6(2) 7_547 . ?
O3 Yb2 O10 109.3(3) . . ?
O15 Yb2 O10 123.7(3) . . ?
O16 Yb2 O10 85.5(3) . . ?
O4 Yb2 O6 85.3(2) 7_547 8_445 ?
O3 Yb2 O6 79.0(2) . 8_445 ?
O15 Yb2 O6 152.0(3) . 8_445 ?
O16 Yb2 O6 131.2(3) . 8_445 ?
O10 Yb2 O6 78.5(3) . 8_445 ?
O4 Yb2 O9 154.4(2) 7_547 . ?
O3 Yb2 O9 78.1(2) . . ?
O15 Yb2 O9 76.3(3) . . ?
O16 Yb2 O9 91.5(3) . . ?
O10 Yb2 O9 52.8(2) . . ?
O6 Yb2 O9 113.1(2) 8_445 . ?
O4 Yb2 O5 79.6(2) 7_547 8_445 ?
O3 Yb2 O5 132.2(2) . 8_445 ?
O15 Yb2 O5 142.9(3) . 8_445 ?
O16 Yb2 O5 77.2(3) . 8_445 ?
O10 Yb2 O5 73.0(2) . 8_445 ?
O6 Yb2 O5 54.09(19) 8_445 8_445 ?
O9 Yb2 O5 125.4(2) . 8_445 ?
O4 Yb2 C19 82.0(2) 7_547 8_445 ?
O3 Yb2 C19 105.6(3) . 8_445 ?
O15 Yb2 C19 161.2(3) . 8_445 ?
O16 Yb2 C19 104.3(3) . 8_445 ?
O10 Yb2 C19 73.5(3) . 8_445 ?
O6 Yb2 C19 26.9(2) 8_445 8_445 ?
O9 Yb2 C19 122.5(3) . 8_445 ?
O5 Yb2 C19 27.2(2) 8_445 8_445 ?
O4 Yb2 C21 175.4(3) 7_547 . ?
O3 Yb2 C21 95.2(3) . . ?
O15 Yb2 C21 99.4(3) . . ?
O16 Yb2 C21 86.6(3) . . ?
O10 Yb2 C21 26.6(3) . . ?
O6 Yb2 C21 97.5(3) 8_445 . ?
O9 Yb2 C21 26.3(2) . . ?
O5 Yb2 C21 99.1(2) 8_445 . ?
C19 Yb2 C21 98.8(3) 8_445 . ?
C1 O1 Yb1 90.7(5) . . ?
C1 O2 Yb1 94.1(5) . . ?
C8 O3 Yb2 148.1(7) . . ?
C8 O4 Yb2 163.8(7) . 7_547 ?
C19 O5 Yb2 90.8(4) . 8_546 ?
C19 O6 Yb2 94.4(5) . 8_546 ?
C20 O7 Yb1 136.5(5) . 5_657 ?
C20 O8 Yb1 140.9(5) . 3_545 ?
C21 O9 Yb2 92.6(6) . . ?
C21 O10 Yb2 96.4(6) . . ?
C28 O11 Yb1 176.5(7) . . ?
C28 O11 Yb1 77.0(5) . 7_557 ?
Yb1 O11 Yb1 100.1(2) . 7_557 ?
C28 O12 Yb1 112.9(5) . 7_557 ?
C31 O13 Yb1 129.1(10) . . ?
C34 O14 C34A 56.5(17) . . ?
C34 O14 Yb1 151.2(15) . . ?
C34A O14 Yb1 152.2(15) . . ?
C37 O15 C37A 29(2) . . ?
C37 O15 Yb2 157(3) . . ?
C37A O15 Yb2 151(3) . . ?
C40 O16 Yb2 139.4(13) . . ?
O1 C1 O2 119.9(8) . . ?
O1 C1 C2 120.7(7) . . ?
O2 C1 C2 119.3(8) . . ?
O1 C1 Yb1 61.9(4) . . ?
O2 C1 Yb1 58.4(4) . . ?
C2 C1 Yb1 171.0(7) . . ?
C3 C2 C7 119.6(7) . . ?
C3 C2 C1 120.3(8) . . ?
C7 C2 C1 120.0(7) . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 C9 120.3(7) . . ?
C3 C4 C9 120.7(8) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C7 C6 C5 120.4(8) . . ?
C7 C6 C8 120.8(7) . . ?
C5 C6 C8 118.8(7) . . ?
C6 C7 C2 119.7(7) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O4 C8 O3 124.0(9) . . ?
O4 C8 C6 119.0(8) . . ?
O3 C8 C6 116.9(7) . . ?
C10 C9 C4 174.0(10) . . ?
C9 C10 C11 176.9(10) . . ?
C12 C11 C10 178.2(11) . . ?
C11 C12 C13 173.3(11) . . ?
C12 C13 C14 122.5(8) . . ?
C12 C13 C18 121.2(8) . . ?
C14 C13 C18 116.3(7) . . ?
C15 C14 C13 122.0(8) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 C19 121.1(8) . . ?
C16 C15 C19 118.8(7) . . ?
C15 C16 C17 120.8(7) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 118.6(8) . . ?
C18 C17 C20 120.6(7) . . ?
C16 C17 C20 120.9(7) . . ?
C17 C18 C13 122.2(8) . . ?
C17 C18 H18A 118.9 . . ?
C13 C18 H18A 118.9 . . ?
O6 C19 O5 120.7(7) . . ?
O6 C19 C15 120.2(8) . . ?
O5 C19 C15 119.2(7) . . ?
O6 C19 Yb2 58.7(4) . 8_546 ?
O5 C19 Yb2 62.1(4) . 8_546 ?
C15 C19 Yb2 178.5(6) . 8_546 ?
O7 C20 O8 125.0(8) . . ?
O7 C20 C17 118.1(7) . . ?
O8 C20 C17 116.8(7) . . ?
O9 C21 O10 117.8(9) . . ?
O9 C21 C22 122.4(9) . . ?
O10 C21 C22 119.8(8) . . ?
O9 C21 Yb2 61.1(5) . . ?
O10 C21 Yb2 57.1(5) . . ?
C22 C21 Yb2 173.5(8) . . ?
C27 C22 C23 120.4(8) . . ?
C27 C22 C21 118.7(8) . . ?
C23 C22 C21 120.9(8) . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.9(8) . . ?
C25 C24 C28 118.1(7) . . ?
C23 C24 C28 121.0(7) . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 C29 121.4(8) . . ?
C27 C26 C29 118.9(8) . . ?
C22 C27 C26 119.6(8) . . ?
C22 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
O12 C28 O11 124.1(8) . . ?
O12 C28 C24 117.8(7) . . ?
O11 C28 C24 118.1(7) . . ?
O12 C28 Yb1 44.9(4) . 7_557 ?
O11 C28 Yb1 79.4(5) . 7_557 ?
C24 C28 Yb1 161.5(6) . 7_557 ?
C30 C29 C26 175.8(11) . . ?
C29 C30 C30 177.8(9) . 2_556 ?
O13 C31 N1 130.1(17) . . ?
O13 C31 H31A 114.9 . . ?
N1 C31 H31A 114.9 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 C34 N2 134(3) . . ?
O14 C34 H34A 112.8 . . ?
N2 C34 H34A 112.8 . . ?
O14 C34A N2A 128(3) . . ?
O14 C34A H34B 116.0 . . ?
N2A C34A H34B 116.0 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2A C35A H35D 109.5 . . ?
N2A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
N2A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2A C36A H36D 109.5 . . ?
N2A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
N2A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O15 C37 N3 130(6) . . ?
O15 C37 H37 115.0 . . ?
N3 C37 H37 115.0 . . ?
O15 C37A N3A 127(4) . . ?
O15 C37A H37A 116.4 . . ?
N3A C37A H37A 116.4 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3A C38A H38D 109.5 . . ?
N3A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
N3A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N3A C39A H39D 109.5 . . ?
N3A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
N3A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O16 C40 N4 127.1(18) . . ?
O16 C40 H40A 116.4 . . ?
N4 C40 H40A 116.4 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 N1 C32 122.6(16) . . ?
C31 N1 C33 113.9(14) . . ?
C32 N1 C33 121.9(16) . . ?
C34 N2 C35 123(3) . . ?
C34 N2 C36 118(2) . . ?
C35 N2 C36 119(2) . . ?
C34A N2A C35A 124(2) . . ?
C34A N2A C36A 121(2) . . ?
C35A N2A C36A 115(2) . . ?
C37 N3 C39 122(4) . . ?
C37 N3 C38 118(4) . . ?
C39 N3 C38 118(2) . . ?
C37A N3A C39A 120(3) . . ?
C37A N3A C38A 121(3) . . ?
C39A N3A C38A 119(3) . . ?
C40 N4 C41 118.0(17) . . ?
C40 N4 C42 124.8(18) . . ?
C41 N4 C42 117.3(19) . . ?

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 Yb1 O1 C1 -31.1(8) . . . . ?
O8 Yb1 O1 C1 123.6(6) 3_455 . . . ?
O7 Yb1 O1 C1 -92.1(6) 5_657 . . . ?
O12 Yb1 O1 C1 -170.9(6) 7_557 . . . ?
O2 Yb1 O1 C1 -3.9(6) . . . . ?
O13 Yb1 O1 C1 111.0(7) . . . . ?
O14 Yb1 O1 C1 50.1(7) . . . . ?
C28 Yb1 O1 C1 -160.0(6) 7_557 . . . ?
O11 Yb1 O1 C1 -143.3(6) 7_557 . . . ?
Yb1 Yb1 O1 C1 -105.6(6) 7_557 . . . ?
O11 Yb1 O2 C1 164.9(7) . . . . ?
O8 Yb1 O2 C1 -132.9(6) 3_455 . . . ?
O7 Yb1 O2 C1 85.3(6) 5_657 . . . ?
O12 Yb1 O2 C1 24.2(8) 7_557 . . . ?
O13 Yb1 O2 C1 -56.5(7) . . . . ?
O1 Yb1 O2 C1 3.9(6) . . . . ?
O14 Yb1 O2 C1 -116.1(7) . . . . ?
C28 Yb1 O2 C1 58.0(8) 7_557 . . . ?
O11 Yb1 O2 C1 104.1(6) 7_557 . . . ?
Yb1 Yb1 O2 C1 139.5(6) 7_557 . . . ?
O4 Yb2 O3 C8 -36.3(12) 7_547 . . . ?
O15 Yb2 O3 C8 43.2(12) . . . . ?
O16 Yb2 O3 C8 49.4(14) . . . . ?
O10 Yb2 O3 C8 164.8(12) . . . . ?
O6 Yb2 O3 C8 -121.7(13) 8_445 . . . ?
O9 Yb2 O3 C8 121.6(13) . . . . ?
O5 Yb2 O3 C8 -111.0(12) 8_445 . . . ?
C19 Yb2 O3 C8 -117.6(12) 8_445 . . . ?
C21 Yb2 O3 C8 141.6(12) . . . . ?
O4 Yb2 O9 C21 -169.7(7) 7_547 . . . ?
O3 Yb2 O9 C21 129.6(7) . . . . ?
O15 Yb2 O9 C21 -150.6(8) . . . . ?
O16 Yb2 O9 C21 -79.4(7) . . . . ?
O10 Yb2 O9 C21 3.9(7) . . . . ?
O6 Yb2 O9 C21 57.2(7) 8_445 . . . ?
O5 Yb2 O9 C21 -4.1(8) 8_445 . . . ?
C19 Yb2 O9 C21 28.6(8) 8_445 . . . ?
O4 Yb2 O10 C21 170.1(7) 7_547 . . . ?
O3 Yb2 O10 C21 -61.1(8) . . . . ?
O15 Yb2 O10 C21 26.4(9) . . . . ?
O16 Yb2 O10 C21 91.4(8) . . . . ?
O6 Yb2 O10 C21 -135.0(7) 8_445 . . . ?
O9 Yb2 O10 C21 -3.8(7) . . . . ?
O5 Yb2 O10 C21 169.4(8) 8_445 . . . ?
C19 Yb2 O10 C21 -162.2(8) 8_445 . . . ?
O8 Yb1 O11 C28 99(11) 3_455 . . . ?
O7 Yb1 O11 C28 -34(11) 5_657 . . . ?
O12 Yb1 O11 C28 33(11) 7_557 . . . ?
O2 Yb1 O11 C28 -117(11) . . . . ?
O13 Yb1 O11 C28 147(11) . . . . ?
O1 Yb1 O11 C28 -95(11) . . . . ?
O14 Yb1 O11 C28 175(11) . . . . ?
C1 Yb1 O11 C28 -110(11) . . . . ?
C28 Yb1 O11 C28 35(11) 7_557 . . . ?
O11 Yb1 O11 C28 34(11) 7_557 . . . ?
Yb1 Yb1 O11 C28 34(11) 7_557 . . . ?
O8 Yb1 O11 Yb1 65.4(2) 3_455 . . 7_557 ?
O7 Yb1 O11 Yb1 -68.2(2) 5_657 . . 7_557 ?
O12 Yb1 O11 Yb1 -1.3(4) 7_557 . . 7_557 ?
O2 Yb1 O11 Yb1 -150.9(3) . . . 7_557 ?
O13 Yb1 O11 Yb1 113.3(4) . . . 7_557 ?
O1 Yb1 O11 Yb1 -128.9(3) . . . 7_557 ?
O14 Yb1 O11 Yb1 140.8(3) . . . 7_557 ?
C1 Yb1 O11 Yb1 -143.6(3) . . . 7_557 ?
C28 Yb1 O11 Yb1 0.8(3) 7_557 . . 7_557 ?
O11 Yb1 O11 Yb1 0.0 7_557 . . 7_557 ?
O11 Yb1 O13 C31 -157.1(10) . . . . ?
O8 Yb1 O13 C31 -108.6(11) 3_455 . . . ?
O7 Yb1 O13 C31 25.3(12) 5_657 . . . ?
O12 Yb1 O13 C31 -26.4(10) 7_557 . . . ?
O2 Yb1 O13 C31 112.6(11) . . . . ?
O1 Yb1 O13 C31 64.1(10) . . . . ?
O14 Yb1 O13 C31 173.3(11) . . . . ?
C1 Yb1 O13 C31 89.7(11) . . . . ?
C28 Yb1 O13 C31 -41.4(11) 7_557 . . . ?
O11 Yb1 O13 C31 -56.0(11) 7_557 . . . ?
Yb1 Yb1 O13 C31 -86.1(11) 7_557 . . . ?
O11 Yb1 O14 C34 -110(3) . . . . ?
O8 Yb1 O14 C34 -30(3) 3_455 . . . ?
O7 Yb1 O14 C34 -162(3) 5_657 . . . ?
O12 Yb1 O14 C34 21(3) 7_557 . . . ?
O2 Yb1 O14 C34 162(3) . . . . ?
O13 Yb1 O14 C34 51(3) . . . . ?
O1 Yb1 O14 C34 116(3) . . . . ?
C1 Yb1 O14 C34 137(3) . . . . ?
C28 Yb1 O14 C34 -14(3) 7_557 . . . ?
O11 Yb1 O14 C34 -48(3) 7_557 . . . ?
Yb1 Yb1 O14 C34 -80(3) 7_557 . . . ?
O11 Yb1 O14 C34A 69(2) . . . . ?
O8 Yb1 O14 C34A 149(2) 3_455 . . . ?
O7 Yb1 O14 C34A 17(3) 5_657 . . . ?
O12 Yb1 O14 C34A -161(2) 7_557 . . . ?
O2 Yb1 O14 C34A -20(2) . . . . ?
O13 Yb1 O14 C34A -131(2) . . . . ?
O1 Yb1 O14 C34A -65(2) . . . . ?
C1 Yb1 O14 C34A -45(2) . . . . ?
C28 Yb1 O14 C34A 165(2) 7_557 . . . ?
O11 Yb1 O14 C34A 130(2) 7_557 . . . ?
Yb1 Yb1 O14 C34A 99(2) 7_557 . . . ?
O4 Yb2 O15 C37 -61(5) 7_547 . . . ?
O3 Yb2 O15 C37 -153(5) . . . . ?
O16 Yb2 O15 C37 31(5) . . . . ?
O10 Yb2 O15 C37 103(5) . . . . ?
O6 Yb2 O15 C37 -119(5) 8_445 . . . ?
O9 Yb2 O15 C37 127(5) . . . . ?
O5 Yb2 O15 C37 -5(6) 8_445 . . . ?
C19 Yb2 O15 C37 -51(6) 8_445 . . . ?
C21 Yb2 O15 C37 114(5) . . . . ?
O4 Yb2 O15 C37A 5(5) 7_547 . . . ?
O3 Yb2 O15 C37A -86(6) . . . . ?
O16 Yb2 O15 C37A 98(6) . . . . ?
O10 Yb2 O15 C37A 169(5) . . . . ?
O6 Yb2 O15 C37A -53(6) 8_445 . . . ?
O9 Yb2 O15 C37A -166(6) . . . . ?
O5 Yb2 O15 C37A 62(6) 8_445 . . . ?
C19 Yb2 O15 C37A 16(6) 8_445 . . . ?
C21 Yb2 O15 C37A -179(5) . . . . ?
O4 Yb2 O16 C40 -103.6(14) 7_547 . . . ?
O3 Yb2 O16 C40 170.7(13) . . . . ?
O15 Yb2 O16 C40 177.1(15) . . . . ?
O10 Yb2 O16 C40 49.5(14) . . . . ?
O6 Yb2 O16 C40 -20.9(16) 8_445 . . . ?
O9 Yb2 O16 C40 102.0(14) . . . . ?
O5 Yb2 O16 C40 -24.0(14) 8_445 . . . ?
C19 Yb2 O16 C40 -22.1(15) 8_445 . . . ?
C21 Yb2 O16 C40 76.1(14) . . . . ?
Yb1 O1 C1 O2 6.9(10) . . . . ?
Yb1 O1 C1 C2 -170.1(9) . . . . ?
Yb1 O2 C1 O1 -7.1(11) . . . . ?
Yb1 O2 C1 C2 169.9(8) . . . . ?
O11 Yb1 C1 O1 157.0(6) . . . . ?
O8 Yb1 C1 O1 -102.3(7) 3_455 . . . ?
O7 Yb1 C1 O1 82.7(6) 5_657 . . . ?
O12 Yb1 C1 O1 9.9(7) 7_557 . . . ?
O2 Yb1 C1 O1 173.0(10) . . . . ?
O13 Yb1 C1 O1 -63.2(6) . . . . ?
O14 Yb1 C1 O1 -129.9(6) . . . . ?
C28 Yb1 C1 O1 25.9(8) 7_557 . . . ?
O11 Yb1 C1 O1 56.2(8) 7_557 . . . ?
Yb1 Yb1 C1 O1 111.9(6) 7_557 . . . ?
O11 Yb1 C1 O2 -16.0(7) . . . . ?
O8 Yb1 C1 O2 84.7(8) 3_455 . . . ?
O7 Yb1 C1 O2 -90.3(6) 5_657 . . . ?
O12 Yb1 C1 O2 -163.1(6) 7_557 . . . ?
O13 Yb1 C1 O2 123.8(6) . . . . ?
O1 Yb1 C1 O2 -173.0(10) . . . . ?
O14 Yb1 C1 O2 57.0(6) . . . . ?
C28 Yb1 C1 O2 -147.1(6) 7_557 . . . ?
O11 Yb1 C1 O2 -116.8(6) 7_557 . . . ?
Yb1 Yb1 C1 O2 -61.1(7) 7_557 . . . ?
O11 Yb1 C1 C2 -94(4) . . . . ?
O8 Yb1 C1 C2 7(4) 3_455 . . . ?
O7 Yb1 C1 C2 -168(4) 5_657 . . . ?
O12 Yb1 C1 C2 119(4) 7_557 . . . ?
O2 Yb1 C1 C2 -78(4) . . . . ?
O13 Yb1 C1 C2 46(4) . . . . ?
O1 Yb1 C1 C2 109(4) . . . . ?
O14 Yb1 C1 C2 -21(4) . . . . ?
C28 Yb1 C1 C2 135(4) 7_557 . . . ?
O11 Yb1 C1 C2 165(4) 7_557 . . . ?
Yb1 Yb1 C1 C2 -139(4) 7_557 . . . ?
O1 C1 C2 C3 -0.9(15) . . . . ?
O2 C1 C2 C3 -177.9(9) . . . . ?
Yb1 C1 C2 C3 -105(4) . . . . ?
O1 C1 C2 C7 178.5(10) . . . . ?
O2 C1 C2 C7 1.5(15) . . . . ?
Yb1 C1 C2 C7 74(4) . . . . ?
C7 C2 C3 C4 -1.0(15) . . . . ?
C1 C2 C3 C4 178.4(9) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
C2 C3 C4 C9 -179.7(9) . . . . ?
C3 C4 C5 C6 0.7(15) . . . . ?
C9 C4 C5 C6 180.0(9) . . . . ?
C4 C5 C6 C7 0.4(15) . . . . ?
C4 C5 C6 C8 179.3(10) . . . . ?
C5 C6 C7 C2 -1.9(15) . . . . ?
C8 C6 C7 C2 179.3(9) . . . . ?
C3 C2 C7 C6 2.2(15) . . . . ?
C1 C2 C7 C6 -177.2(9) . . . . ?
Yb2 O4 C8 O3 -66(3) 7_547 . . . ?
Yb2 O4 C8 C6 112(2) 7_547 . . . ?
Yb2 O3 C8 O4 57.8(19) . . . . ?
Yb2 O3 C8 C6 -120.4(11) . . . . ?
C7 C6 C8 O4 -176.7(10) . . . . ?
C5 C6 C8 O4 4.4(16) . . . . ?
C7 C6 C8 O3 1.5(16) . . . . ?
C5 C6 C8 O3 -177.3(10) . . . . ?
C5 C4 C9 C10 18(10) . . . . ?
C3 C4 C9 C10 -163(10) . . . . ?
C4 C9 C10 C11 11(27) . . . . ?
C9 C10 C11 C12 6(47) . . . . ?
C10 C11 C12 C13 13(40) . . . . ?
C11 C12 C13 C14 -134(8) . . . . ?
C11 C12 C13 C18 44(9) . . . . ?
C12 C13 C14 C15 176.6(9) . . . . ?
C18 C13 C14 C15 -1.4(14) . . . . ?
C13 C14 C15 C16 1.8(14) . . . . ?
C13 C14 C15 C19 -178.9(8) . . . . ?
C14 C15 C16 C17 -1.3(14) . . . . ?
C19 C15 C16 C17 179.4(8) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C15 C16 C17 C20 -178.4(8) . . . . ?
C16 C17 C18 C13 -0.3(14) . . . . ?
C20 C17 C18 C13 178.7(8) . . . . ?
C12 C13 C18 C17 -177.4(9) . . . . ?
C14 C13 C18 C17 0.7(14) . . . . ?
Yb2 O6 C19 O5 2.1(9) 8_546 . . . ?
Yb2 O6 C19 C15 -178.8(7) 8_546 . . . ?
Yb2 O5 C19 O6 -2.0(9) 8_546 . . . ?
Yb2 O5 C19 C15 178.9(7) 8_546 . . . ?
C14 C15 C19 O6 -170.4(9) . . . . ?
C16 C15 C19 O6 8.8(13) . . . . ?
C14 C15 C19 O5 8.6(13) . . . . ?
C16 C15 C19 O5 -172.1(8) . . . . ?
C14 C15 C19 Yb2 150(25) . . . 8_546 ?
C16 C15 C19 Yb2 -31(26) . . . 8_546 ?
Yb1 O7 C20 O8 -4.0(14) 5_657 . . . ?
Yb1 O7 C20 C17 178.7(6) 5_657 . . . ?
Yb1 O8 C20 O7 -33.4(14) 3_545 . . . ?
Yb1 O8 C20 C17 144.0(7) 3_545 . . . ?
C18 C17 C20 O7 7.5(13) . . . . ?
C16 C17 C20 O7 -173.5(8) . . . . ?
C18 C17 C20 O8 -170.0(8) . . . . ?
C16 C17 C20 O8 8.9(12) . . . . ?
Yb2 O9 C21 O10 -6.5(12) . . . . ?
Yb2 O9 C21 C22 173.6(10) . . . . ?
Yb2 O10 C21 O9 6.8(12) . . . . ?
Yb2 O10 C21 C22 -173.4(9) . . . . ?
O4 Yb2 C21 O9 103(3) 7_547 . . . ?
O3 Yb2 C21 O9 -49.2(7) . . . . ?
O15 Yb2 C21 O9 28.9(7) . . . . ?
O16 Yb2 C21 O9 100.1(7) . . . . ?
O10 Yb2 C21 O9 -173.1(12) . . . . ?
O6 Yb2 C21 O9 -128.7(7) 8_445 . . . ?
O5 Yb2 C21 O9 176.6(7) 8_445 . . . ?
C19 Yb2 C21 O9 -155.9(7) 8_445 . . . ?
O4 Yb2 C21 O10 -84(3) 7_547 . . . ?
O3 Yb2 C21 O10 123.9(7) . . . . ?
O15 Yb2 C21 O10 -158.0(7) . . . . ?
O16 Yb2 C21 O10 -86.7(7) . . . . ?
O6 Yb2 C21 O10 44.4(7) 8_445 . . . ?
O9 Yb2 C21 O10 173.1(12) . . . . ?
O5 Yb2 C21 O10 -10.3(7) 8_445 . . . ?
C19 Yb2 C21 O10 17.2(8) 8_445 . . . ?
O4 Yb2 C21 C22 -21(9) 7_547 . . . ?
O3 Yb2 C21 C22 -173(7) . . . . ?
O15 Yb2 C21 C22 -95(7) . . . . ?
O16 Yb2 C21 C22 -24(7) . . . . ?
O10 Yb2 C21 C22 63(6) . . . . ?
O6 Yb2 C21 C22 107(7) 8_445 . . . ?
O9 Yb2 C21 C22 -124(7) . . . . ?
O5 Yb2 C21 C22 53(7) 8_445 . . . ?
C19 Yb2 C21 C22 80(7) 8_445 . . . ?
O9 C21 C22 C27 -162.9(12) . . . . ?
O10 C21 C22 C27 17.3(17) . . . . ?
Yb2 C21 C22 C27 -42(7) . . . . ?
O9 C21 C22 C23 17.0(18) . . . . ?
O10 C21 C22 C23 -162.8(11) . . . . ?
Yb2 C21 C22 C23 138(6) . . . . ?
C27 C22 C23 C24 -0.5(17) . . . . ?
C21 C22 C23 C24 179.7(11) . . . . ?
C22 C23 C24 C25 1.5(17) . . . . ?
C22 C23 C24 C28 -177.9(10) . . . . ?
C23 C24 C25 C26 -0.2(17) . . . . ?
C28 C24 C25 C26 179.2(10) . . . . ?
C24 C25 C26 C27 -2.1(17) . . . . ?
C24 C25 C26 C29 -179.4(11) . . . . ?
C23 C22 C27 C26 -1.8(17) . . . . ?
C21 C22 C27 C26 178.1(11) . . . . ?
C25 C26 C27 C22 3.0(17) . . . . ?
C29 C26 C27 C22 -179.6(11) . . . . ?
Yb1 O12 C28 O11 7.8(13) 7_557 . . . ?
Yb1 O12 C28 C24 -171.6(7) 7_557 . . . ?
Yb1 O11 C28 O12 -40(12) . . . . ?
Yb1 O11 C28 O12 -5.6(10) 7_557 . . . ?
Yb1 O11 C28 C24 139(11) . . . . ?
Yb1 O11 C28 C24 173.8(9) 7_557 . . . ?
Yb1 O11 C28 Yb1 -34(11) . . . 7_557 ?
C25 C24 C28 O12 -9.0(15) . . . . ?
C23 C24 C28 O12 170.4(10) . . . . ?
C25 C24 C28 O11 171.6(10) . . . . ?
C23 C24 C28 O11 -9.1(16) . . . . ?
C25 C24 C28 Yb1 -28(3) . . . 7_557 ?
C23 C24 C28 Yb1 151.5(17) . . . 7_557 ?
C25 C26 C29 C30 -155(17) . . . . ?
C27 C26 C29 C30 28(18) . . . . ?
C26 C29 C30 C30 -48(55) . . . 2_556 ?
Yb1 O13 C31 N1 166.1(10) . . . . ?
C34A O14 C34 N2 -38(3) . . . . ?
Yb1 O14 C34 N2 141(3) . . . . ?
C34 O14 C34A N2A -16(3) . . . . ?
Yb1 O14 C34A N2A 165.0(18) . . . . ?
C37A O15 C37 N3 71(10) . . . . ?
Yb2 O15 C37 N3 -178.2(18) . . . . ?
C37 O15 C37A N3A 3(6) . . . . ?
Yb2 O15 C37A N3A -127(4) . . . . ?
Yb2 O16 C40 N4 174.6(11) . . . . ?
O13 C31 N1 C32 166.1(14) . . . . ?
O13 C31 N1 C33 0(2) . . . . ?
O14 C34 N2 C35 1(5) . . . . ?
O14 C34 N2 C36 -175(3) . . . . ?
O14 C34A N2A C35A -2(4) . . . . ?
O14 C34A N2A C36A -178(2) . . . . ?
O15 C37 N3 C39 -10(6) . . . . ?
O15 C37 N3 C38 -178(3) . . . . ?
O15 C37A N3A C39A 177(4) . . . . ?
O15 C37A N3A C38A 6(8) . . . . ?
O16 C40 N4 C41 2(3) . . . . ?
O16 C40 N4 C42 -179.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.838
_refine_diff_density_min         -3.259
_refine_diff_density_rms         0.205
# 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 -0.018 -0.008 2182 252 ' '
2 0.500 0.150 -0.005 2182 252 ' '
_platon_squeeze_details          
;
;

