# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_1
_audit_block_doi                 10.5517/cc1j7h08
_database_code_depnum_ccdc_archive 'CCDC 1407369'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H57 N Nd4 O32'
_chemical_formula_sum            'C87 H57 N Nd4 O32'
_chemical_formula_weight         2205.30

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.708(3)
_cell_length_b                   15.429(3)
_cell_length_c                   23.084(4)
_cell_angle_alpha                84.282(3)
_cell_angle_beta                 82.619(3)
_cell_angle_gamma                86.756(3)
_cell_volume                     5164.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6232
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.66

_exptl_crystal_description       COLUMNAR
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             2164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    2.049
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26250
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.893
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18218
_reflns_number_gt                12673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'DFIX 1.40 0.02 C87 N1,DELU 0.02 C85 O32'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+6.7584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000131(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18075
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.058
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9644(4) 1.0363(4) 0.2100(2) 0.0409(14) Uani 1 1 d . . . . .
C2 C 1.0405(4) 1.0005(3) 0.1699(2) 0.0395(14) Uani 1 1 d . . . . .
C3 C 1.1291(4) 1.0262(4) 0.1711(3) 0.0531(17) Uani 1 1 d . . . . .
H3 H 1.1398 1.0644 0.1979 0.064 Uiso 1 1 calc R U . . .
C4 C 1.0268(4) 0.9435(4) 0.1294(3) 0.0553(17) Uani 1 1 d . . . . .
H4 H 0.9680 0.9255 0.1277 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0990(4) 0.9130(4) 0.0914(3) 0.0582(18) Uani 1 1 d . . . . .
H6 H 1.0888 0.8742 0.0648 0.070 Uiso 1 1 calc R U . . .
C6 C 1.2017(4) 0.9962(4) 0.1331(3) 0.0565(18) Uani 1 1 d . . . . .
H5 H 1.2607 1.0138 0.1347 0.068 Uiso 1 1 calc R U . . .
C7 C 1.1864(4) 0.9400(4) 0.0928(2) 0.0489(16) Uani 1 1 d . . . . .
C8 C 1.2521(4) 0.8754(5) 0.0060(3) 0.0571(18) Uani 1 1 d . . . . .
C9 C 1.2067(5) 0.9210(4) -0.0366(3) 0.0628(19) Uani 1 1 d . . . . .
H9 H 1.1814 0.9766 -0.0312 0.075 Uiso 1 1 calc R U . . .
C10 C 1.2919(5) 0.7946(5) -0.0017(3) 0.073(2) Uani 1 1 d . . . . .
H10 H 1.3239 0.7648 0.0269 0.087 Uiso 1 1 calc R U . . .
C11 C 1.1990(4) 0.8837(4) -0.0871(3) 0.0594(18) Uani 1 1 d . . . . .
H11 H 1.1679 0.9143 -0.1159 0.071 Uiso 1 1 calc R U . . .
C12 C 1.2835(5) 0.7583(4) -0.0528(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 1.3103 0.7032 -0.0582 0.081 Uiso 1 1 calc R U . . .
C13 C 1.2370(4) 0.8007(4) -0.0959(2) 0.0468(15) Uani 1 1 d . . . . .
C14 C 1.2258(5) 0.7605(4) -0.1511(3) 0.0535(17) Uani 1 1 d . . . . .
C15 C 0.7824(4) 0.9216(4) 0.3593(3) 0.0406(14) Uani 1 1 d . . . . .
C16 C 0.7521(4) 0.9345(3) 0.4221(2) 0.0387(14) Uani 1 1 d . . . . .
C17 C 0.6761(4) 0.9894(4) 0.4361(2) 0.0469(15) Uani 1 1 d . . . . .
H17 H 0.6455 1.0182 0.4064 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7966(4) 0.8919(4) 0.4659(2) 0.0471(15) Uani 1 1 d . . . . .
H18 H 0.8464 0.8537 0.4567 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6461(4) 1.0013(4) 0.4940(3) 0.0538(17) Uani 1 1 d . . . . .
H19 H 0.5944 1.0370 0.5035 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7677(4) 0.9052(4) 0.5242(3) 0.0557(17) Uani 1 1 d . . . . .
H20 H 0.7987 0.8774 0.5540 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6922(4) 0.9606(4) 0.5371(2) 0.0505(16) Uani 1 1 d . . . . .
C22 C 0.6029(5) 1.0345(5) 0.6128(3) 0.0585(18) Uani 1 1 d . . . . .
C23 C 0.6207(5) 1.1209(5) 0.5993(3) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.6746 1.1367 0.5760 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5254(4) 1.0096(4) 0.6461(3) 0.0620(19) Uani 1 1 d . . . . .
H24 H 0.5140 0.9508 0.6549 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5588(4) 1.1846(4) 0.6203(3) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.5713 1.2431 0.6114 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4780(4) 1.1611(4) 0.6544(2) 0.0465(15) Uani 1 1 d . . . . .
C27 C 0.4620(4) 1.0738(4) 0.6671(3) 0.0575(18) Uani 1 1 d . . . . .
H27 H 0.4081 1.0571 0.6901 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4116(4) 1.2281(4) 0.6811(3) 0.0487(16) Uani 1 1 d . . . . .
C29 C 0.7479(4) 0.8352(4) 0.1249(2) 0.0431(15) Uani 1 1 d . . . . .
C30 C 0.7194(4) 0.8295(4) 0.0656(2) 0.0440(15) Uani 1 1 d . . . . .
C31 C 0.7847(4) 0.8341(4) 0.0165(3) 0.0527(16) Uani 1 1 d . . . . .
H31 H 0.8454 0.8438 0.0204 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6287(4) 0.8187(4) 0.0593(3) 0.0522(16) Uani 1 1 d . . . . .
H32 H 0.5845 0.8167 0.0920 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7605(5) 0.8246(4) -0.0378(3) 0.0619(19) Uani 1 1 d . . . . .
H33 H 0.8047 0.8251 -0.0705 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6033(5) 0.8108(4) 0.0046(3) 0.0607(18) Uani 1 1 d . . . . .
H34 H 0.5424 0.8033 0.0000 0.073 Uiso 1 1 calc R U . . .
C35 C 0.6704(5) 0.8144(4) -0.0432(3) 0.0601(19) Uani 1 1 d . . . . .
C36 C 0.5745(4) 0.8344(4) -0.1207(3) 0.0591(19) Uani 1 1 d . . . . .
C37 C 0.5387(4) 0.9165(4) -0.1088(3) 0.0599(18) Uani 1 1 d . . . . .
H37 H 0.5635 0.9477 -0.0825 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5382(4) 0.7875(4) -0.1591(3) 0.0607(19) Uani 1 1 d . . . . .
H38 H 0.5622 0.7318 -0.1660 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4658(4) 0.9510(4) -0.1366(3) 0.0516(16) Uani 1 1 d . . . . .
H39 H 0.4401 1.0054 -0.1280 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4667(4) 0.8233(4) -0.1873(3) 0.0531(17) Uani 1 1 d . . . . .
H40 H 0.4422 0.7918 -0.2135 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4299(4) 0.9069(3) -0.1770(2) 0.0409(14) Uani 1 1 d . . . . .
C42 C 0.3519(4) 0.9436(4) -0.2080(3) 0.0428(14) Uani 1 1 d . . . . .
C43 C 0.9108(4) 0.7251(4) 0.2166(2) 0.0449(15) Uani 1 1 d . . . . .
C44 C 0.9822(4) 0.6635(4) 0.1887(2) 0.0455(15) Uani 1 1 d . . . . .
C45 C 1.0712(5) 0.6864(5) 0.1814(3) 0.079(2) Uani 1 1 d . . . . .
H45 H 1.0859 0.7398 0.1923 0.095 Uiso 1 1 calc R U . . .
C46 C 0.9612(5) 0.5860(4) 0.1716(3) 0.075(2) Uani 1 1 d . . . . .
H46 H 0.9005 0.5698 0.1763 0.090 Uiso 1 1 calc R U . . .
C47 C 1.1402(5) 0.6305(6) 0.1577(4) 0.097(3) Uani 1 1 d . . . . .
H47 H 1.2013 0.6453 0.1541 0.117 Uiso 1 1 calc R U . . .
C48 C 1.0309(7) 0.5308(5) 0.1469(4) 0.100(3) Uani 1 1 d . . . . .
H48 H 1.0170 0.4776 0.1353 0.120 Uiso 1 1 calc R U . . .
C49 C 1.1184(7) 0.5551(6) 0.1400(3) 0.090(3) Uani 1 1 d . . . . .
C50 C 1.2045(6) 0.4864(5) 0.0612(3) 0.088(3) Uani 1 1 d . . . . .
C51 C 1.1738(6) 0.5448(5) 0.0190(3) 0.106(3) Uani 1 1 d . . . . .
H51 H 1.1391 0.5944 0.0294 0.127 Uiso 1 1 calc R U . . .
C52 C 1.2572(6) 0.4145(5) 0.0464(3) 0.098(3) Uani 1 1 d . . . . .
H52 H 1.2787 0.3750 0.0752 0.117 Uiso 1 1 calc R U . . .
C53 C 1.1943(5) 0.5299(5) -0.0393(3) 0.079(2) Uani 1 1 d . . . . .
H53 H 1.1724 0.5694 -0.0680 0.095 Uiso 1 1 calc R U . . .
C54 C 1.2779(6) 0.4016(4) -0.0120(3) 0.085(3) Uani 1 1 d . . . . .
H54 H 1.3146 0.3530 -0.0222 0.102 Uiso 1 1 calc R U . . .
C55 C 1.2467(5) 0.4573(4) -0.0556(3) 0.0542(17) Uani 1 1 d . . . . .
C56 C 1.2708(5) 0.4377(5) -0.1179(3) 0.0613(19) Uani 1 1 d . . . . .
C57 C 0.7051(4) 0.5076(4) 0.3359(3) 0.0505(16) Uani 1 1 d . . . . .
C58 C 0.7032(4) 0.5533(3) 0.3893(2) 0.0456(15) Uani 1 1 d . . . . .
C59 C 0.7569(4) 0.6247(4) 0.3898(3) 0.0566(18) Uani 1 1 d . . . . .
H59 H 0.7964 0.6425 0.3565 0.068 Uiso 1 1 calc R U . . .
C60 C 0.6455(5) 0.5277(4) 0.4390(3) 0.0623(19) Uani 1 1 d . . . . .
H60 H 0.6095 0.4801 0.4392 0.075 Uiso 1 1 calc R U . . .
C61 C 0.7523(5) 0.6692(4) 0.4387(3) 0.065(2) Uani 1 1 d . . . . .
H61 H 0.7886 0.7166 0.4387 0.078 Uiso 1 1 calc R U . . .
C62 C 0.6405(5) 0.5722(4) 0.4887(3) 0.069(2) Uani 1 1 d . . . . .
H62 H 0.6016 0.5544 0.5223 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6936(4) 0.6428(4) 0.4877(3) 0.0574(18) Uani 1 1 d . . . . .
C64 C 0.6073(4) 0.7103(4) 0.5662(3) 0.0562(18) Uani 1 1 d . . . . .
C65 C 0.5935(4) 0.6937(4) 0.6254(3) 0.0558(17) Uani 1 1 d . . . . .
H65 H 0.6408 0.6690 0.6456 0.067 Uiso 1 1 calc R U . . .
C66 C 0.5395(5) 0.7489(5) 0.5365(3) 0.077(2) Uani 1 1 d . . . . .
H66 H 0.5499 0.7606 0.4959 0.093 Uiso 1 1 calc R U . . .
C67 C 0.5091(4) 0.7138(4) 0.6555(3) 0.0536(17) Uani 1 1 d . . . . .
H67 H 0.4996 0.7012 0.6960 0.064 Uiso 1 1 calc R U . . .
C68 C 0.4544(5) 0.7711(4) 0.5666(3) 0.069(2) Uani 1 1 d . . . . .
H68 H 0.4082 0.7986 0.5466 0.083 Uiso 1 1 calc R U . . .
C69 C 0.4399(4) 0.7512(3) 0.6274(2) 0.0437(15) Uani 1 1 d . . . . .
C70 C 0.3471(4) 0.7712(4) 0.6588(3) 0.0448(15) Uani 1 1 d . . . . .
C71 C 0.5184(4) 0.4817(4) 0.2381(3) 0.0480(15) Uani 1 1 d . . . . .
C72 C 0.4241(4) 0.4976(4) 0.2677(3) 0.0489(16) Uani 1 1 d . . . . .
C73 C 0.4125(4) 0.5422(4) 0.3180(3) 0.065(2) Uani 1 1 d . . . . .
H73 H 0.4623 0.5675 0.3295 0.078 Uiso 1 1 calc R U . . .
C74 C 0.3498(4) 0.4628(4) 0.2506(3) 0.0558(17) Uani 1 1 d . . . . .
H74 H 0.3574 0.4320 0.2176 0.067 Uiso 1 1 calc R U . . .
C75 C 0.3278(4) 0.5492(4) 0.3504(3) 0.066(2) Uani 1 1 d . . . . .
H75 H 0.3207 0.5776 0.3845 0.079 Uiso 1 1 calc R U . . .
C76 C 0.2642(4) 0.4725(4) 0.2809(3) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.2138 0.4516 0.2671 0.079 Uiso 1 1 calc R U . . .
C77 C 0.2525(4) 0.5135(4) 0.3322(3) 0.0599(18) Uani 1 1 d . . . . .
C78 C 0.0998(4) 0.4737(5) 0.3546(3) 0.063(2) Uani 1 1 d . . . . .
C79 C 0.0340(5) 0.5187(5) 0.3260(3) 0.067(2) Uani 1 1 d . . . . .
H79 H 0.0345 0.5791 0.3189 0.080 Uiso 1 1 calc R U . . .
C80 C 0.0959(5) 0.3865(5) 0.3705(3) 0.072(2) Uani 1 1 d . . . . .
H80 H 0.1389 0.3582 0.3929 0.087 Uiso 1 1 calc R U . . .
C81 C -0.0334(4) 0.4729(4) 0.3077(3) 0.0606(18) Uani 1 1 d . . . . .
H81 H -0.0782 0.5024 0.2873 0.073 Uiso 1 1 calc R U . . .
C82 C 0.0287(5) 0.3408(5) 0.3535(3) 0.067(2) Uani 1 1 d . . . . .
H82 H 0.0251 0.2814 0.3647 0.081 Uiso 1 1 calc R U . . .
C83 C -0.0344(4) 0.3835(4) 0.3194(3) 0.0465(15) Uani 1 1 d . . . . .
C84 C -0.1003(4) 0.3327(4) 0.2945(3) 0.0498(16) Uani 1 1 d . . . . .
C85 C 0.4439(10) 0.7299(10) 0.2131(6) 0.179(6) Uani 1 1 d . U . . .
H85 H 0.4202 0.6753 0.2245 0.215 Uiso 1 1 calc R U . . .
C86 C 0.2892(9) 0.7760(11) 0.2354(9) 0.318(13) Uani 1 1 d D . . . .
H86A H 0.2607 0.8313 0.2446 0.477 Uiso 1 1 calc R U . . .
H86B H 0.2843 0.7359 0.2701 0.477 Uiso 1 1 calc R U . . .
H86C H 0.2590 0.7536 0.2059 0.477 Uiso 1 1 calc R U . . .
N1 N 0.3793(6) 0.7862(8) 0.2150(5) 0.155(4) Uani 1 1 d D . . . .
Nd1 Nd 0.81455(2) 1.13019(2) 0.28154(2) 0.03647(9) Uani 1 1 d . . . . .
Nd2 Nd 0.78876(2) 0.88006(2) 0.23844(2) 0.03498(8) Uani 1 1 d . . . . .
Nd3 Nd 0.66772(2) 0.66493(2) 0.22696(2) 0.03978(9) Uani 1 1 d . . . . .
Nd4 Nd 0.70391(2) 0.40303(2) 0.23495(2) 0.03968(9) Uani 1 1 d . . . . .
O1 O 0.9765(3) 1.0984(3) 0.23803(18) 0.0615(13) Uani 1 1 d . . . . .
O2 O 0.8857(3) 1.0017(2) 0.21591(16) 0.0438(10) Uani 1 1 d . . . . .
O3 O 1.2635(3) 0.9120(3) 0.05755(18) 0.0705(14) Uani 1 1 d . . . . .
O4 O 1.1749(3) 0.7970(3) -0.18559(18) 0.0635(12) Uani 1 1 d . . . . .
O5 O 1.2702(3) 0.6886(3) -0.15866(17) 0.0657(13) Uani 1 1 d . . . . .
O6 O 0.7571(3) 0.9794(2) 0.31968(16) 0.0440(10) Uani 1 1 d . . . . .
O7 O 0.8273(3) 0.8548(2) 0.34410(16) 0.0516(11) Uani 1 1 d . . . . .
O8 O 0.6668(3) 0.9691(3) 0.59626(17) 0.0762(15) Uani 1 1 d . . . . .
O9 O 0.4319(3) 1.3057(3) 0.67774(18) 0.0606(12) Uani 1 1 d . . . . .
O10 O 0.3363(3) 1.2032(2) 0.71070(16) 0.0477(10) Uani 1 1 d . . . . .
O11 O 0.8206(3) 0.8708(3) 0.12981(16) 0.0493(10) Uani 1 1 d . . . . .
O12 O 0.6962(3) 0.8049(2) 0.17037(16) 0.0433(10) Uani 1 1 d . . . . .
O13 O 0.6514(3) 0.7979(3) -0.0982(2) 0.0894(18) Uani 1 1 d . . . . .
O14 O 0.3221(3) 1.0199(2) -0.19999(17) 0.0510(11) Uani 1 1 d . . . . .
O15 O 0.3216(3) 0.8977(3) -0.2425(2) 0.0632(13) Uani 1 1 d . . . . .
O16 O 0.9338(3) 0.7960(3) 0.22995(19) 0.0599(12) Uani 1 1 d . . . . .
O17 O 0.8269(3) 0.7055(3) 0.22502(19) 0.0623(12) Uani 1 1 d . . . . .
O18 O 1.1883(4) 0.4958(4) 0.1204(2) 0.132(3) Uani 1 1 d . . . . .
O19 O 1.2458(3) 0.4911(3) -0.1580(2) 0.0735(14) Uani 1 1 d . . . . .
O20 O 1.3148(4) 0.3687(3) -0.12832(19) 0.104(2) Uani 1 1 d . . . . .
O21 O 0.7372(3) 0.5467(2) 0.28647(16) 0.0469(10) Uani 1 1 d . . . . .
O22 O 0.6746(3) 0.4327(3) 0.33939(18) 0.0717(14) Uani 1 1 d . . . . .
O23 O 0.6934(3) 0.6886(3) 0.53650(18) 0.0711(14) Uani 1 1 d . . . . .
O24 O 0.3251(3) 0.7345(2) 0.71016(17) 0.0515(11) Uani 1 1 d . . . . .
O25 O 0.2937(3) 0.8261(3) 0.63542(18) 0.0588(12) Uani 1 1 d . . . . .
O26 O 0.5808(3) 0.5335(3) 0.24100(19) 0.0598(12) Uani 1 1 d . . . . .
O27 O 0.5384(3) 0.4113(3) 0.21423(18) 0.0554(11) Uani 1 1 d . . . . .
O28 O 0.1720(3) 0.5211(3) 0.3683(2) 0.0835(17) Uani 1 1 d . . . . .
O29 O -0.1495(3) 0.3749(3) 0.2577(2) 0.0622(12) Uani 1 1 d . . . . .
O30 O -0.1067(3) 0.2525(3) 0.30818(18) 0.0547(11) Uani 1 1 d . . . . .
O31 O 0.9016(3) 1.0732(3) 0.3652(2) 0.0733(13) Uani 1 1 d . . . . .
H31A H 0.9573 1.0542 0.3617 0.088 Uiso 1 1 d R U . . .
H31B H 0.8854 1.0801 0.4012 0.088 Uiso 1 1 d R U . . .
O32 O 0.5209(3) 0.7217(4) 0.2026(2) 0.0852(17) Uani 1 1 d . U . . .
C87 C 0.4026(13) 0.8720(10) 0.2081(9) 0.294(12) Uani 1 1 d D . . . .
H87A H 0.3646 0.9038 0.2365 0.441 Uiso 1 1 calc R U . . .
H87B H 0.3937 0.8967 0.1693 0.441 Uiso 1 1 calc R U . . .
H87C H 0.4658 0.8754 0.2137 0.441 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.241(6) . ?
C1 O2 1.289(6) . ?
C1 C2 1.475(7) . ?
C2 C4 1.387(7) . ?
C2 C3 1.388(7) . ?
C3 C6 1.381(7) . ?
C4 C5 1.381(7) . ?
C5 C7 1.379(8) . ?
C6 C7 1.379(7) . ?
C7 O3 1.384(6) . ?
C8 C10 1.365(8) . ?
C8 C9 1.373(9) . ?
C8 O3 1.399(7) . ?
C9 C11 1.371(8) . ?
C10 C12 1.377(8) . ?
C11 C13 1.391(7) . ?
C12 C13 1.371(8) . ?
C13 C14 1.504(8) . ?
C14 O4 1.236(7) . ?
C14 O5 1.271(7) . ?
C15 O7 1.248(6) . ?
C15 O6 1.288(6) . ?
C15 C16 1.490(7) . ?
C16 C18 1.369(7) . ?
C16 C17 1.388(7) . ?
C17 C19 1.381(7) . ?
C18 C20 1.389(7) . ?
C19 C21 1.358(8) . ?
C20 C21 1.383(7) . ?
C21 O8 1.385(6) . ?
C22 C24 1.343(8) . ?
C22 C23 1.369(9) . ?
C22 O8 1.387(7) . ?
C23 C25 1.381(8) . ?
C24 C27 1.401(7) . ?
C25 C26 1.384(8) . ?
C26 C27 1.377(8) . ?
C26 C28 1.504(7) . ?
C28 O9 1.242(6) . ?
C28 O10 1.282(6) . ?
C28 Nd3 2.903(5) 2_676 ?
C29 O11 1.254(6) . ?
C29 O12 1.280(6) . ?
C29 C30 1.493(7) . ?
C30 C32 1.382(8) . ?
C30 C31 1.388(7) . ?
C31 C33 1.370(8) . ?
C32 C34 1.380(8) . ?
C33 C35 1.366(9) . ?
C34 C35 1.382(9) . ?
C35 O13 1.385(7) . ?
C36 O13 1.373(7) . ?
C36 C38 1.375(8) . ?
C36 C37 1.384(8) . ?
C37 C39 1.375(8) . ?
C38 C40 1.369(8) . ?
C39 C41 1.379(7) . ?
C40 C41 1.402(7) . ?
C41 C42 1.485(8) . ?
C42 O15 1.254(6) . ?
C42 O14 1.256(6) . ?
C43 O16 1.241(7) . ?
C43 O17 1.273(6) . ?
C43 C44 1.502(7) . ?
C44 C45 1.360(8) . ?
C44 C46 1.361(8) . ?
C45 C47 1.388(9) . ?
C46 C48 1.395(10) . ?
C47 C49 1.339(11) . ?
C48 C49 1.346(11) . ?
C49 O18 1.399(8) . ?
C50 C52 1.363(8) . ?
C50 C51 1.363(9) . ?
C50 O18 1.378(8) . ?
C51 C53 1.378(9) . ?
C52 C54 1.375(8) . ?
C53 C55 1.380(8) . ?
C54 C55 1.365(9) . ?
C55 C56 1.494(8) . ?
C56 O20 1.242(8) . ?
C56 O19 1.254(8) . ?
C57 O22 1.256(7) . ?
C57 O21 1.283(7) . ?
C57 C58 1.476(7) . ?
C58 C60 1.375(7) . ?
C58 C59 1.393(8) . ?
C59 C61 1.369(7) . ?
C60 C62 1.387(8) . ?
C61 C63 1.375(8) . ?
C62 C63 1.374(8) . ?
C63 O23 1.387(6) . ?
C64 C65 1.356(8) . ?
C64 C66 1.359(9) . ?
C64 O23 1.400(7) . ?
C65 C67 1.378(8) . ?
C66 C68 1.394(8) . ?
C67 C69 1.349(8) . ?
C68 C69 1.398(8) . ?
C69 C70 1.491(7) . ?
C70 O25 1.252(7) . ?
C70 O24 1.273(6) . ?
C70 Nd1 3.006(6) 2_676 ?
C71 O26 1.262(6) . ?
C71 O27 1.270(6) . ?
C71 C72 1.484(8) . ?
C72 C74 1.364(7) . ?
C72 C73 1.394(8) . ?
C73 C75 1.373(8) . ?
C74 C76 1.368(8) . ?
C75 C77 1.393(8) . ?
C76 C77 1.382(8) . ?
C77 O28 1.365(7) . ?
C78 C80 1.360(9) . ?
C78 C79 1.361(9) . ?
C78 O28 1.408(7) . ?
C79 C81 1.382(8) . ?
C80 C82 1.366(8) . ?
C81 C83 1.379(8) . ?
C82 C83 1.390(8) . ?
C83 C84 1.485(8) . ?
C84 O30 1.252(7) . ?
C84 O29 1.289(7) . ?
C85 O32 1.129(13) . ?
C85 N1 1.251(13) . ?
C86 N1 1.362(12) . ?
N1 C87 1.374(12) . ?
Nd1 O4 2.372(4) 2_775 ?
Nd1 O15 2.376(4) 2_675 ?
Nd1 O30 2.438(4) 1_665 ?
Nd1 O25 2.453(4) 2_676 ?
Nd1 O1 2.505(4) . ?
Nd1 O31 2.512(4) . ?
Nd1 O6 2.554(4) . ?
Nd1 O2 2.697(3) . ?
Nd1 O24 2.848(4) 2_676 ?
Nd1 C70 3.006(6) 2_676 ?
Nd2 O14 2.376(4) 2_675 ?
Nd2 O2 2.397(4) . ?
Nd2 O10 2.413(4) 2_676 ?
Nd2 O16 2.430(4) . ?
Nd2 O11 2.508(4) . ?
Nd2 O6 2.520(3) . ?
Nd2 O7 2.562(4) . ?
Nd2 O12 2.600(4) . ?
Nd2 O17 2.760(4) . ?
Nd3 O20 2.364(4) 2_765 ?
Nd3 O32 2.397(5) . ?
Nd3 O21 2.431(4) . ?
Nd3 O26 2.431(4) . ?
Nd3 O12 2.438(4) . ?
Nd3 O17 2.452(4) . ?
Nd3 O9 2.547(4) 2_676 ?
Nd3 O10 2.601(3) 2_676 ?
Nd3 C28 2.903(5) 2_676 ?
Nd4 O29 2.292(4) 1_655 ?
Nd4 O5 2.347(4) 2_765 ?
Nd4 O19 2.365(4) 2_765 ?
Nd4 O24 2.391(4) 2_666 ?
Nd4 O22 2.477(4) . ?
Nd4 O27 2.534(4) . ?
Nd4 O26 2.632(4) . ?
Nd4 O21 2.714(3) . ?
O4 Nd1 2.372(4) 2_775 ?
O5 Nd4 2.347(4) 2_765 ?
O9 Nd3 2.547(4) 2_676 ?
O10 Nd2 2.413(4) 2_676 ?
O10 Nd3 2.601(3) 2_676 ?
O14 Nd2 2.376(4) 2_675 ?
O15 Nd1 2.376(4) 2_675 ?
O19 Nd4 2.365(4) 2_765 ?
O20 Nd3 2.364(4) 2_765 ?
O24 Nd4 2.391(4) 2_666 ?
O24 Nd1 2.848(4) 2_676 ?
O25 Nd1 2.453(4) 2_676 ?
O29 Nd4 2.292(4) 1_455 ?
O30 Nd1 2.438(4) 1_445 ?

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
O1 C1 O2 120.5(5) . . ?
O1 C1 C2 120.4(5) . . ?
O2 C1 C2 119.1(5) . . ?
C4 C2 C3 117.9(5) . . ?
C4 C2 C1 122.5(5) . . ?
C3 C2 C1 119.6(5) . . ?
C6 C3 C2 121.3(5) . . ?
C5 C4 C2 121.1(6) . . ?
C7 C5 C4 120.0(5) . . ?
C7 C6 C3 119.7(6) . . ?
C5 C7 C6 119.9(5) . . ?
C5 C7 O3 124.5(5) . . ?
C6 C7 O3 115.6(5) . . ?
C10 C8 C9 121.2(6) . . ?
C10 C8 O3 117.5(6) . . ?
C9 C8 O3 121.2(6) . . ?
C11 C9 C8 119.4(6) . . ?
C8 C10 C12 118.5(6) . . ?
C9 C11 C13 120.9(6) . . ?
C13 C12 C10 122.2(6) . . ?
C12 C13 C11 117.7(6) . . ?
C12 C13 C14 122.4(6) . . ?
C11 C13 C14 119.9(6) . . ?
O4 C14 O5 124.1(6) . . ?
O4 C14 C13 119.9(6) . . ?
O5 C14 C13 116.0(6) . . ?
O7 C15 O6 119.4(5) . . ?
O7 C15 C16 122.1(5) . . ?
O6 C15 C16 118.5(5) . . ?
C18 C16 C17 119.7(5) . . ?
C18 C16 C15 121.3(5) . . ?
C17 C16 C15 119.0(5) . . ?
C19 C17 C16 119.9(6) . . ?
C16 C18 C20 120.4(5) . . ?
C21 C19 C17 119.9(5) . . ?
C21 C20 C18 119.0(6) . . ?
C19 C21 C20 121.0(5) . . ?
C19 C21 O8 123.6(5) . . ?
C20 C21 O8 115.3(5) . . ?
C24 C22 C23 121.3(6) . . ?
C24 C22 O8 117.0(6) . . ?
C23 C22 O8 121.6(6) . . ?
C22 C23 C25 120.3(6) . . ?
C22 C24 C27 118.8(6) . . ?
C23 C25 C26 119.9(6) . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 C28 119.9(5) . . ?
C25 C26 C28 121.5(6) . . ?
C26 C27 C24 121.3(6) . . ?
O9 C28 O10 120.4(5) . . ?
O9 C28 C26 120.5(5) . . ?
O10 C28 C26 119.0(5) . . ?
O9 C28 Nd3 61.1(3) . 2_676 ?
O10 C28 Nd3 63.7(3) . 2_676 ?
C26 C28 Nd3 155.0(4) . 2_676 ?
O11 C29 O12 120.6(5) . . ?
O11 C29 C30 120.2(6) . . ?
O12 C29 C30 119.2(5) . . ?
C32 C30 C31 119.6(6) . . ?
C32 C30 C29 120.6(5) . . ?
C31 C30 C29 119.8(6) . . ?
C33 C31 C30 120.5(6) . . ?
C34 C32 C30 120.3(6) . . ?
C35 C33 C31 118.9(6) . . ?
C32 C34 C35 118.5(6) . . ?
C33 C35 C34 122.1(6) . . ?
C33 C35 O13 116.2(6) . . ?
C34 C35 O13 121.3(7) . . ?
O13 C36 C38 116.3(5) . . ?
O13 C36 C37 122.2(6) . . ?
C38 C36 C37 121.3(6) . . ?
C39 C37 C36 118.5(6) . . ?
C40 C38 C36 119.5(6) . . ?
C37 C39 C41 121.6(5) . . ?
C38 C40 C41 120.5(5) . . ?
C39 C41 C40 118.5(5) . . ?
C39 C41 C42 122.4(5) . . ?
C40 C41 C42 119.1(5) . . ?
O15 C42 O14 123.5(5) . . ?
O15 C42 C41 118.1(5) . . ?
O14 C42 C41 118.3(5) . . ?
O16 C43 O17 120.4(5) . . ?
O16 C43 C44 119.6(6) . . ?
O17 C43 C44 120.0(6) . . ?
C45 C44 C46 119.4(6) . . ?
C45 C44 C43 118.1(5) . . ?
C46 C44 C43 122.5(6) . . ?
C44 C45 C47 120.4(7) . . ?
C44 C46 C48 119.8(7) . . ?
C49 C47 C45 119.5(8) . . ?
C49 C48 C46 119.6(8) . . ?
C47 C49 C48 121.2(7) . . ?
C47 C49 O18 119.5(9) . . ?
C48 C49 O18 118.9(9) . . ?
C52 C50 C51 120.7(6) . . ?
C52 C50 O18 115.2(6) . . ?
C51 C50 O18 124.0(6) . . ?
C50 C51 C53 119.7(6) . . ?
C50 C52 C54 118.6(7) . . ?
C51 C53 C55 120.9(7) . . ?
C55 C54 C52 122.5(6) . . ?
C54 C55 C53 117.5(6) . . ?
C54 C55 C56 119.3(6) . . ?
C53 C55 C56 123.3(6) . . ?
O20 C56 O19 122.1(6) . . ?
O20 C56 C55 118.8(7) . . ?
O19 C56 C55 119.1(6) . . ?
O22 C57 O21 121.4(5) . . ?
O22 C57 C58 120.1(6) . . ?
O21 C57 C58 118.5(5) . . ?
C60 C58 C59 118.7(5) . . ?
C60 C58 C57 120.1(5) . . ?
C59 C58 C57 121.1(5) . . ?
C61 C59 C58 121.0(6) . . ?
C58 C60 C62 120.8(6) . . ?
C59 C61 C63 119.3(6) . . ?
C63 C62 C60 119.2(6) . . ?
C62 C63 C61 121.1(6) . . ?
C62 C63 O23 121.9(6) . . ?
C61 C63 O23 117.0(6) . . ?
C65 C64 C66 120.6(6) . . ?
C65 C64 O23 118.6(6) . . ?
C66 C64 O23 120.8(6) . . ?
C64 C65 C67 119.7(6) . . ?
C64 C66 C68 120.2(6) . . ?
C69 C67 C65 121.3(6) . . ?
C66 C68 C69 118.8(7) . . ?
C67 C69 C68 119.4(6) . . ?
C67 C69 C70 122.3(5) . . ?
C68 C69 C70 118.3(6) . . ?
O25 C70 O24 121.1(5) . . ?
O25 C70 C69 119.8(5) . . ?
O24 C70 C69 119.0(6) . . ?
O25 C70 Nd1 52.5(3) . 2_676 ?
O24 C70 Nd1 70.6(3) . 2_676 ?
C69 C70 Nd1 161.2(4) . 2_676 ?
O26 C71 O27 119.5(5) . . ?
O26 C71 C72 120.7(5) . . ?
O27 C71 C72 119.4(5) . . ?
C74 C72 C73 119.0(6) . . ?
C74 C72 C71 121.9(5) . . ?
C73 C72 C71 118.8(6) . . ?
C75 C73 C72 120.4(6) . . ?
C72 C74 C76 121.3(6) . . ?
C73 C75 C77 119.8(6) . . ?
C74 C76 C77 120.1(6) . . ?
O28 C77 C76 125.2(6) . . ?
O28 C77 C75 115.5(6) . . ?
C76 C77 C75 119.3(6) . . ?
C80 C78 C79 121.9(6) . . ?
C80 C78 O28 120.8(7) . . ?
C79 C78 O28 117.4(7) . . ?
C78 C79 C81 118.6(7) . . ?
C78 C80 C82 119.7(7) . . ?
C83 C81 C79 120.3(7) . . ?
C80 C82 C83 119.7(7) . . ?
C81 C83 C82 119.3(6) . . ?
C81 C83 C84 120.6(6) . . ?
C82 C83 C84 120.0(6) . . ?
O30 C84 O29 122.0(6) . . ?
O30 C84 C83 121.2(6) . . ?
O29 C84 C83 116.7(6) . . ?
O32 C85 N1 142.4(16) . . ?
C85 N1 C86 128.6(14) . . ?
C85 N1 C87 116.9(14) . . ?
C86 N1 C87 112.9(14) . . ?
O4 Nd1 O15 73.30(16) 2_775 2_675 ?
O4 Nd1 O30 86.42(15) 2_775 1_665 ?
O15 Nd1 O30 139.68(14) 2_675 1_665 ?
O4 Nd1 O25 124.24(15) 2_775 2_676 ?
O15 Nd1 O25 83.31(15) 2_675 2_676 ?
O30 Nd1 O25 79.96(13) 1_665 2_676 ?
O4 Nd1 O1 75.50(15) 2_775 . ?
O15 Nd1 O1 127.04(14) 2_675 . ?
O30 Nd1 O1 78.09(13) 1_665 . ?
O25 Nd1 O1 149.29(14) 2_676 . ?
O4 Nd1 O31 145.44(15) 2_775 . ?
O15 Nd1 O31 139.06(14) 2_675 . ?
O30 Nd1 O31 73.00(14) 1_665 . ?
O25 Nd1 O31 79.91(15) 2_676 . ?
O1 Nd1 O31 73.30(15) . . ?
O4 Nd1 O6 130.04(13) 2_775 . ?
O15 Nd1 O6 68.50(14) 2_675 . ?
O30 Nd1 O6 143.14(13) 1_665 . ?
O25 Nd1 O6 82.04(12) 2_676 . ?
O1 Nd1 O6 103.35(13) . . ?
O31 Nd1 O6 72.34(13) . . ?
O4 Nd1 O2 78.45(13) 2_775 . ?
O15 Nd1 O2 82.51(13) 2_675 . ?
O30 Nd1 O2 127.77(12) 1_665 . ?
O25 Nd1 O2 147.84(12) 2_676 . ?
O1 Nd1 O2 49.78(11) . . ?
O31 Nd1 O2 92.35(13) . . ?
O6 Nd1 O2 65.92(11) . . ?
O4 Nd1 O24 75.96(13) 2_775 2_676 ?
O15 Nd1 O24 65.11(12) 2_675 2_676 ?
O30 Nd1 O24 76.46(12) 1_665 2_676 ?
O25 Nd1 O24 48.30(13) 2_676 2_676 ?
O1 Nd1 O24 142.59(13) . 2_676 ?
O31 Nd1 O24 123.37(13) . 2_676 ?
O6 Nd1 O24 113.48(11) . 2_676 ?
O2 Nd1 O24 143.21(11) . 2_676 ?
O4 Nd1 C70 100.73(16) 2_775 2_676 ?
O15 Nd1 C70 69.72(15) 2_675 2_676 ?
O30 Nd1 C70 80.76(14) 1_665 2_676 ?
O25 Nd1 C70 23.88(14) 2_676 2_676 ?
O1 Nd1 C70 158.70(14) . 2_676 ?
O31 Nd1 C70 102.90(16) . 2_676 ?
O6 Nd1 C70 95.09(14) . 2_676 ?
O2 Nd1 C70 150.95(14) . 2_676 ?
O24 Nd1 C70 24.94(13) 2_676 2_676 ?
O14 Nd2 O2 83.09(13) 2_675 . ?
O14 Nd2 O10 88.08(14) 2_675 2_676 ?
O2 Nd2 O10 156.85(11) . 2_676 ?
O14 Nd2 O16 152.50(14) 2_675 . ?
O2 Nd2 O16 83.27(14) . . ?
O10 Nd2 O16 112.75(14) 2_676 . ?
O14 Nd2 O11 76.47(13) 2_675 . ?
O2 Nd2 O11 82.43(12) . . ?
O10 Nd2 O11 116.25(13) 2_676 . ?
O16 Nd2 O11 78.14(14) . . ?
O14 Nd2 O6 79.50(13) 2_675 . ?
O2 Nd2 O6 71.07(12) . . ?
O10 Nd2 O6 86.32(11) 2_676 . ?
O16 Nd2 O6 118.02(13) . . ?
O11 Nd2 O6 146.02(13) . . ?
O14 Nd2 O7 128.31(12) 2_675 . ?
O2 Nd2 O7 92.60(13) . . ?
O10 Nd2 O7 76.22(13) 2_676 . ?
O16 Nd2 O7 76.09(13) . . ?
O11 Nd2 O7 154.15(12) . . ?
O6 Nd2 O7 51.02(12) . . ?
O14 Nd2 O12 69.54(12) 2_675 . ?
O2 Nd2 O12 129.57(12) . . ?
O10 Nd2 O12 65.53(12) 2_676 . ?
O16 Nd2 O12 101.90(12) . . ?
O11 Nd2 O12 51.01(12) . . ?
O6 Nd2 O12 138.00(12) . . ?
O7 Nd2 O12 137.63(12) . . ?
O14 Nd2 O17 131.08(13) 2_675 . ?
O2 Nd2 O17 130.16(12) . . ?
O10 Nd2 O17 70.85(12) 2_676 . ?
O16 Nd2 O17 49.22(13) . . ?
O11 Nd2 O17 74.72(13) . . ?
O6 Nd2 O17 138.99(13) . . ?
O7 Nd2 O17 89.79(12) . . ?
O12 Nd2 O17 61.58(12) . . ?
O20 Nd3 O32 82.0(2) 2_765 . ?
O20 Nd3 O21 109.17(15) 2_765 . ?
O32 Nd3 O21 141.13(16) . . ?
O20 Nd3 O26 81.78(16) 2_765 . ?
O32 Nd3 O26 78.81(17) . . ?
O21 Nd3 O26 66.74(14) . . ?
O20 Nd3 O12 76.01(14) 2_765 . ?
O32 Nd3 O12 74.34(16) . . ?
O21 Nd3 O12 143.90(13) . . ?
O26 Nd3 O12 147.11(14) . . ?
O20 Nd3 O17 95.01(19) 2_765 . ?
O32 Nd3 O17 142.13(16) . . ?
O21 Nd3 O17 75.56(13) . . ?
O26 Nd3 O17 138.41(14) . . ?
O12 Nd3 O17 68.37(13) . . ?
O20 Nd3 O9 151.40(19) 2_765 2_676 ?
O32 Nd3 O9 72.31(17) . 2_676 ?
O21 Nd3 O9 84.72(13) . 2_676 ?
O26 Nd3 O9 81.17(13) . 2_676 ?
O12 Nd3 O9 107.81(12) . 2_676 ?
O17 Nd3 O9 112.92(14) . 2_676 ?
O20 Nd3 O10 141.12(14) 2_765 2_676 ?
O32 Nd3 O10 85.72(16) . 2_676 ?
O21 Nd3 O10 103.51(12) . 2_676 ?
O26 Nd3 O10 131.51(12) . 2_676 ?
O12 Nd3 O10 65.17(12) . 2_676 ?
O17 Nd3 O10 73.12(13) . 2_676 ?
O9 Nd3 O10 50.34(12) 2_676 2_676 ?
O20 Nd3 C28 150.96(19) 2_765 2_676 ?
O32 Nd3 C28 72.44(18) . 2_676 ?
O21 Nd3 C28 99.45(15) . 2_676 ?
O26 Nd3 C28 105.83(16) . 2_676 ?
O12 Nd3 C28 83.91(15) . 2_676 ?
O17 Nd3 C28 96.84(16) . 2_676 ?
O9 Nd3 C28 25.28(14) 2_676 2_676 ?
O10 Nd3 C28 26.20(13) 2_676 2_676 ?
O29 Nd4 O5 91.43(15) 1_655 2_765 ?
O29 Nd4 O19 91.55(16) 1_655 2_765 ?
O5 Nd4 O19 81.86(16) 2_765 2_765 ?
O29 Nd4 O24 84.00(15) 1_655 2_666 ?
O5 Nd4 O24 80.30(14) 2_765 2_666 ?
O19 Nd4 O24 161.49(15) 2_765 2_666 ?
O29 Nd4 O22 82.26(16) 1_655 . ?
O5 Nd4 O22 153.80(14) 2_765 . ?
O19 Nd4 O22 123.52(15) 2_765 . ?
O24 Nd4 O22 73.78(13) 2_666 . ?
O29 Nd4 O27 171.83(14) 1_655 . ?
O5 Nd4 O27 85.14(14) 2_765 . ?
O19 Nd4 O27 95.29(15) 2_765 . ?
O24 Nd4 O27 88.12(14) 2_666 . ?
O22 Nd4 O27 97.59(15) . . ?
O29 Nd4 O26 136.81(14) 1_655 . ?
O5 Nd4 O26 125.06(15) 2_765 . ?
O19 Nd4 O26 74.05(15) 2_765 . ?
O24 Nd4 O26 120.86(13) 2_666 . ?
O22 Nd4 O26 73.39(15) . . ?
O27 Nd4 O26 50.06(12) . . ?
O29 Nd4 O21 76.95(13) 1_655 . ?
O5 Nd4 O21 152.34(14) 2_765 . ?
O19 Nd4 O21 73.59(14) 2_765 . ?
O24 Nd4 O21 122.38(12) 2_666 . ?
O22 Nd4 O21 50.24(12) . . ?
O27 Nd4 O21 109.28(12) . . ?
O26 Nd4 O21 60.01(12) . . ?
C1 O1 Nd1 99.7(3) . . ?
C1 O2 Nd2 152.3(4) . . ?
C1 O2 Nd1 89.4(3) . . ?
Nd2 O2 Nd1 108.20(13) . . ?
C7 O3 C8 118.8(5) . . ?
C14 O4 Nd1 139.3(4) . 2_775 ?
C14 O5 Nd4 135.0(4) . 2_765 ?
C15 O6 Nd2 94.2(3) . . ?
C15 O6 Nd1 132.3(3) . . ?
Nd2 O6 Nd1 108.95(13) . . ?
C15 O7 Nd2 93.2(3) . . ?
C21 O8 C22 119.1(5) . . ?
C28 O9 Nd3 93.6(3) . 2_676 ?
C28 O10 Nd2 165.4(3) . 2_676 ?
C28 O10 Nd3 90.1(3) . 2_676 ?
Nd2 O10 Nd3 102.12(12) 2_676 2_676 ?
C29 O11 Nd2 96.1(3) . . ?
C29 O12 Nd3 138.4(3) . . ?
C29 O12 Nd2 91.1(3) . . ?
Nd3 O12 Nd2 101.46(13) . . ?
C36 O13 C35 121.2(5) . . ?
C42 O14 Nd2 136.3(4) . 2_675 ?
C42 O15 Nd1 142.4(4) . 2_675 ?
C43 O16 Nd2 102.2(4) . . ?
C43 O17 Nd3 172.2(4) . . ?
C43 O17 Nd2 85.7(3) . . ?
Nd3 O17 Nd2 96.76(13) . . ?
C50 O18 C49 118.3(6) . . ?
C56 O19 Nd4 144.6(5) . 2_765 ?
C56 O20 Nd3 116.0(5) . 2_765 ?
C57 O21 Nd3 129.3(4) . . ?
C57 O21 Nd4 88.3(3) . . ?
Nd3 O21 Nd4 103.17(13) . . ?
C57 O22 Nd4 100.0(4) . . ?
C63 O23 C64 116.4(5) . . ?
C70 O24 Nd4 143.8(3) . 2_666 ?
C70 O24 Nd1 84.5(3) . 2_676 ?
Nd4 O24 Nd1 118.37(14) 2_666 2_676 ?
C70 O25 Nd1 103.6(3) . 2_676 ?
C71 O26 Nd3 160.7(4) . . ?
C71 O26 Nd4 90.0(3) . . ?
Nd3 O26 Nd4 105.58(14) . . ?
C71 O27 Nd4 94.3(4) . . ?
C77 O28 C78 115.2(5) . . ?
C84 O29 Nd4 144.5(4) . 1_455 ?
C84 O30 Nd1 139.3(4) . 1_445 ?
C85 O32 Nd3 151.2(8) . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.103


# SQUEEZE RESULTS (Version =  30715)
# 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 0.006 -0.038 1217 293 ' '
2 0.500 0.500 0.000 224 59 ' '
3 0.424 -0.024 0.996 13 1 ' '
4 0.576 0.024 1.004 12 1 ' '
_platon_squeeze_void_probe_radius 1.20
_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_2
_audit_block_doi                 10.5517/cc1j7h19
_database_code_depnum_ccdc_archive 'CCDC 1407370'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H57 N O32 Sm4'
_chemical_formula_sum            'C87 H57 N O32 Sm4'
_chemical_formula_weight         2229.78

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.604(3)
_cell_length_b                   15.309(3)
_cell_length_c                   22.870(5)
_cell_angle_alpha                84.603(3)
_cell_angle_beta                 83.640(3)
_cell_angle_gamma                86.655(3)
_cell_volume                     5053.2(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4783
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.77

_exptl_crystal_description       Columnar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    2.363
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49136
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18328
_reflns_number_gt                10391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'DELU 0.02 O31 C85'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+6.7584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18248
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C76 C 0.3979(6) 0.5870(5) 0.4067(4) 0.062(3) Uani 1 1 d . . . . .
H76 H 0.4086 0.6259 0.4338 0.075 Uiso 1 1 calc R U . . .
C55 C 0.2589(7) 1.0398(6) 0.5543(4) 0.064(3) Uani 1 1 d . . . . .
C53 C 0.2269(8) 1.1009(6) 0.5130(4) 0.090(4) Uani 1 1 d . . . . .
H53 H 0.1935 1.1511 0.5246 0.108 Uiso 1 1 calc R U . . .
C51 C 0.2445(8) 1.0877(6) 0.4535(4) 0.099(4) Uani 1 1 d . . . . .
H51 H 0.2197 1.1268 0.4251 0.119 Uiso 1 1 calc R U . . .
O10 O 1.2135(4) 0.6731(4) -0.1346(2) 0.0615(17) Uani 1 1 d . . . . .
O9 O 1.1805(4) 0.7657(3) -0.2098(2) 0.0553(16) Uani 1 1 d . . . . .
C28 C 1.1588(6) 0.7291(5) -0.1579(4) 0.051(2) Uani 1 1 d . . . . .
O24 O 1.1833(4) 0.6043(3) 0.7430(3) 0.0643(17) Uani 1 1 d . . . . .
O25 O 1.1833(4) 0.4802(3) 0.6997(2) 0.0574(16) Uani 1 1 d . . . . .
C70 C 1.1509(6) 0.5555(6) 0.7087(4) 0.052(2) Uani 1 1 d . . . . .
C69 C 1.0723(5) 0.5925(5) 0.6778(3) 0.045(2) Uani 1 1 d . . . . .
C67 C 1.0366(6) 0.5463(5) 0.6372(3) 0.053(2) Uani 1 1 d . . . . .
H67 H 1.0639 0.4921 0.6281 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0644(6) 0.7484(5) -0.1269(4) 0.053(2) Uani 1 1 d . . . . .
C26 C 1.0496(7) 0.7279(6) -0.0667(4) 0.072(3) Uani 1 1 d . . . . .
H26 H 1.0972 0.7016 -0.0464 0.086 Uiso 1 1 calc R U . . .
O14 O 1.2605(4) 0.4805(3) -0.1786(2) 0.0506(15) Uani 1 1 d . . . . .
O15 O 1.3323(4) 0.3547(3) -0.1544(2) 0.0607(16) Uani 1 1 d . . . . .
C42 C 1.2869(6) 0.4206(5) -0.1391(4) 0.047(2) Uani 1 1 d . . . . .
C41 C 1.2577(6) 0.4336(5) -0.0760(4) 0.051(2) Uani 1 1 d . . . . .
C39 C 1.1784(6) 0.4879(5) -0.0623(4) 0.057(2) Uani 1 1 d . . . . .
H39 H 1.1462 0.5155 -0.0923 0.068 Uiso 1 1 calc R U . . .
C37 C 1.1487(6) 0.4999(5) -0.0037(4) 0.055(2) Uani 1 1 d . . . . .
H37 H 1.0960 0.5351 0.0056 0.066 Uiso 1 1 calc R U . . .
C40 C 1.3016(6) 0.3927(5) -0.0313(4) 0.054(2) Uani 1 1 d . . . . .
H40 H 1.3518 0.3542 -0.0401 0.065 Uiso 1 1 calc R U . . .
C38 C 1.2744(6) 0.4062(5) 0.0265(4) 0.062(3) Uani 1 1 d . . . . .
H38 H 1.3077 0.3796 0.0564 0.075 Uiso 1 1 calc R U . . .
C36 C 1.1964(7) 0.4602(6) 0.0402(4) 0.061(3) Uani 1 1 d . . . . .
Sm3 Sm 0.70782(3) 0.62002(3) 0.25937(2) 0.04174(12) Uani 1 1 d . . . . .
Sm4 Sm 0.68093(3) 0.37056(3) 0.21673(2) 0.04321(12) Uani 1 1 d . . . . .
Sm1 Sm 0.79191(3) 1.09765(3) 0.26424(2) 0.04651(13) Uani 1 1 d . . . . .
Sm2 Sm 0.82876(3) 0.83360(3) 0.27233(2) 0.04630(13) Uani 1 1 d . . . . .
C15 C 0.7918(6) 0.9898(5) 0.1639(4) 0.052(2) Uani 1 1 d . . . . .
C4 C 1.0789(6) 0.9580(6) 0.1811(4) 0.063(3) Uani 1 1 d . . . . .
H4 H 1.0285 0.9322 0.1695 0.075 Uiso 1 1 calc R U . . .
C43 C 0.5863(6) 0.7745(6) 0.2800(3) 0.052(2) Uani 1 1 d . . . . .
C44 C 0.5163(6) 0.8383(5) 0.3059(3) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.7942(6) 0.9444(5) 0.1099(3) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.8535(6) 0.9696(5) 0.0608(4) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.8895 1.0176 0.0612 0.075 Uiso 1 1 calc R U . . .
C74 C 0.4698(6) 0.5582(5) 0.3682(3) 0.057(2) Uani 1 1 d . . . . .
H74 H 0.5287 0.5773 0.3697 0.069 Uiso 1 1 calc R U . . .
C1 C 0.9758(6) 1.0175(6) 0.2618(4) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.8079(6) 0.8535(6) 0.0102(4) 0.060(2) Uani 1 1 d . . . . .
C71 C 0.5314(6) 0.4666(5) 0.2856(4) 0.049(2) Uani 1 1 d . . . . .
C72 C 0.4552(6) 0.5013(5) 0.3275(3) 0.047(2) Uani 1 1 d . . . . .
C77 C 0.3121(6) 0.5596(6) 0.4058(4) 0.057(2) Uani 1 1 d . . . . .
C3 C 1.1464(6) 1.0362(6) 0.2501(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 1.1409 1.0643 0.2847 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7416(6) 0.8741(5) 0.1084(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.7013 0.8567 0.1413 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8600(6) 0.9238(6) 0.0109(4) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.9000 0.9413 -0.0221 0.080 Uiso 1 1 calc R U . . .
C7 C 1.2403(6) 0.9884(6) 0.1654(4) 0.065(3) Uani 1 1 d . . . . .
C20 C 0.7474(6) 0.8282(6) 0.0586(4) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.7108 0.7807 0.0579 0.081 Uiso 1 1 calc R U . . .
C75 C 0.2952(6) 0.5033(6) 0.3648(4) 0.067(3) Uani 1 1 d . . . . .
H75 H 0.2358 0.4854 0.3636 0.080 Uiso 1 1 calc R U . . .
C2 C 1.0691(6) 1.0031(5) 0.2321(4) 0.057(2) Uani 1 1 d . . . . .
C6 C 1.1637(6) 0.9522(6) 0.1481(4) 0.069(3) Uani 1 1 d . . . . .
H6 H 1.1697 0.9235 0.1137 0.083 Uiso 1 1 calc R U . . .
C78 C 0.2492(6) 0.6238(7) 0.4936(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 1.3920(7) 1.0280(7) 0.1429(4) 0.064(3) Uani 1 1 d . . . . .
C73 C 0.3659(6) 0.4739(5) 0.3260(4) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.3545 0.4357 0.2986 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5388(7) 0.9162(6) 0.3225(4) 0.077(3) Uani 1 1 d . . . . .
H45 H 0.5996 0.9328 0.3165 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4267(7) 0.8156(6) 0.3152(5) 0.086(3) Uani 1 1 d . . . . .
H46 H 0.4113 0.7613 0.3052 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4691(10) 0.9719(7) 0.3491(5) 0.106(4) Uani 1 1 d . . . . .
H47 H 0.4845 1.0245 0.3618 0.127 Uiso 1 1 calc R U . . .
C5 C 1.2310(6) 1.0284(6) 0.2179(4) 0.066(3) Uani 1 1 d . . . . .
H5 H 1.2824 1.0500 0.2313 0.079 Uiso 1 1 calc R U . . .
O26 O 0.6104(3) 0.5008(3) 0.2808(2) 0.0443(13) Uani 1 1 d . . . . .
O2 O 0.9133(4) 0.9634(3) 0.2606(3) 0.0640(18) Uani 1 1 d . . . . .
O27 O 0.5181(4) 0.4032(4) 0.2567(2) 0.0634(17) Uani 1 1 d . . . . .
O1 O 0.9561(4) 1.0879(4) 0.2864(3) 0.0637(16) Uani 1 1 d . . . . .
O28 O 0.2358(4) 0.5869(4) 0.4420(3) 0.079(2) Uani 1 1 d . . . . .
O3 O 1.3196(4) 0.9817(4) 0.1285(3) 0.091(2) Uani 1 1 d . . . . .
O21 O 0.7996(4) 0.6963(3) 0.3286(2) 0.0487(14) Uani 1 1 d . . . . .
O22 O 0.6736(4) 0.6315(3) 0.3669(2) 0.0515(15) Uani 1 1 d . . . . .
O17 O 0.5616(4) 0.7031(4) 0.2664(3) 0.0655(17) Uani 1 1 d . . . . .
O12 O 0.8331(4) 0.7010(3) 0.2095(2) 0.0495(14) Uani 1 1 d . . . . .
O7 O 0.7582(4) 0.9520(3) 0.2125(2) 0.0481(14) Uani 1 1 d . . . . .
O6 O 0.8218(5) 1.0669(4) 0.1608(2) 0.0732(19) Uani 1 1 d . . . . .
O8 O 0.8091(4) 0.8058(4) -0.0383(3) 0.077(2) Uani 1 1 d . . . . .
O16 O 0.6698(4) 0.7934(4) 0.2716(3) 0.0721(18) Uani 1 1 d . . . . .
O11 O 0.9294(4) 0.8041(4) 0.1795(3) 0.0666(18) Uani 1 1 d . . . . .
O31 O 0.9740(5) 0.7780(5) 0.3009(4) 0.098(3) Uani 1 1 d . U . . .
C58 C 0.7737(6) 0.6717(5) 0.4343(3) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.9748(6) 0.6574(5) 0.1552(3) 0.049(2) Uani 1 1 d . . . . .
C59 C 0.8650(6) 0.6813(5) 0.4419(4) 0.056(2) Uani 1 1 d . . . . .
H59 H 0.9092 0.6845 0.4093 0.068 Uiso 1 1 calc R U . . .
C57 C 0.7466(6) 0.6660(5) 0.3739(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.7075(6) 0.6684(5) 0.4824(3) 0.054(2) Uani 1 1 d . . . . .
H60 H 0.6461 0.6615 0.4773 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8974(7) 0.7857(6) -0.0667(4) 0.061(3) Uani 1 1 d . . . . .
C61 C 0.8910(6) 0.6863(5) 0.4978(4) 0.064(3) Uani 1 1 d . . . . .
H61 H 0.9525 0.6909 0.5034 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9949(7) 0.7852(5) -0.1569(4) 0.057(2) Uani 1 1 d . . . . .
H25 H 1.0040 0.7982 -0.1976 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9612(6) 0.5700(6) 0.1673(4) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.9071 0.5521 0.1895 0.070 Uiso 1 1 calc R U . . .
C29 C 0.9085(6) 0.7249(5) 0.1822(3) 0.050(2) Uani 1 1 d . . . . .
C79 C 0.2980(6) 0.5781(6) 0.5351(4) 0.064(3) Uani 1 1 d . . . . .
H79 H 0.3251 0.5231 0.5282 0.077 Uiso 1 1 calc R U . . .
C11 C 1.4599(7) 1.1633(6) 0.1481(4) 0.070(3) Uani 1 1 d . . . . .
H11 H 1.4594 1.2241 0.1409 0.084 Uiso 1 1 calc R U . . .
C10 C 1.4610(6) 0.9834(6) 0.1686(4) 0.066(3) Uani 1 1 d . . . . .
H10 H 1.4622 0.9224 0.1735 0.079 Uiso 1 1 calc R U . . .
C12 C 1.5309(6) 1.0280(6) 0.1880(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 1.5779 0.9980 0.2072 0.079 Uiso 1 1 calc R U . . .
C81 C 0.3067(6) 0.6135(6) 0.5866(4) 0.066(3) Uani 1 1 d . . . . .
H81 H 0.3394 0.5819 0.6150 0.079 Uiso 1 1 calc R U . . .
C34 C 1.0270(7) 0.5071(6) 0.1471(4) 0.069(3) Uani 1 1 d . . . . .
H34 H 1.0163 0.4478 0.1555 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9096(6) 0.8031(5) -0.1258(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.8608 0.8271 -0.1459 0.071 Uiso 1 1 calc R U . . .
C9 C 1.3927(6) 1.1159(7) 0.1295(4) 0.071(3) Uani 1 1 d . . . . .
H9 H 1.3479 1.1444 0.1078 0.085 Uiso 1 1 calc R U . . .
C13 C 1.5278(5) 1.1176(6) 0.1777(4) 0.048(2) Uani 1 1 d . . . . .
C65 C 0.9606(6) 0.5802(6) 0.6099(4) 0.061(2) Uani 1 1 d . . . . .
H65 H 0.9357 0.5484 0.5833 0.073 Uiso 1 1 calc R U . . .
C62 C 0.7324(7) 0.6752(5) 0.5378(4) 0.059(2) Uani 1 1 d . . . . .
H62 H 0.6879 0.6737 0.5702 0.071 Uiso 1 1 calc R U . . .
C64 C 0.9220(6) 0.6618(6) 0.6228(4) 0.061(3) Uani 1 1 d . . . . .
C82 C 0.2186(7) 0.7402(6) 0.5552(4) 0.073(3) Uani 1 1 d . . . . .
H82 H 0.1918 0.7955 0.5619 0.088 Uiso 1 1 calc R U . . .
C24 C 0.9644(7) 0.7462(6) -0.0365(4) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.9537 0.7315 0.0040 0.095 Uiso 1 1 calc R U . . .
C50 C 0.2990(8) 1.0162(6) 0.4371(4) 0.085(3) Uani 1 1 d . . . . .
C80 C 0.2080(6) 0.7037(7) 0.5022(4) 0.078(3) Uani 1 1 d . . . . .
H80 H 0.1738 0.7336 0.4740 0.094 Uiso 1 1 calc R U . . .
C54 C 0.3112(7) 0.9681(6) 0.5391(4) 0.085(3) Uani 1 1 d . . . . .
H54 H 0.3337 0.9283 0.5680 0.102 Uiso 1 1 calc R U . . .
C52 C 0.3309(8) 0.9548(7) 0.4802(4) 0.107(4) Uani 1 1 d . . . . .
H52 H 0.3654 0.9049 0.4691 0.128 Uiso 1 1 calc R U . . .
O13 O 1.1725(4) 0.4675(4) 0.0990(2) 0.081(2) Uani 1 1 d . . . . .
O23 O 0.8428(5) 0.6977(4) 0.6017(3) 0.087(2) Uani 1 1 d . . . . .
O18 O 0.3131(6) 1.0079(5) 0.3779(3) 0.132(4) Uani 1 1 d . . . . .
C68 C 1.0330(6) 0.6747(5) 0.6886(4) 0.057(2) Uani 1 1 d . . . . .
H68 H 1.0583 0.7076 0.7145 0.069 Uiso 1 1 calc R U . . .
C63 C 0.8233(7) 0.6843(6) 0.5451(4) 0.065(3) Uani 1 1 d . . . . .
C35 C 1.1059(7) 0.5318(6) 0.1156(4) 0.064(3) Uani 1 1 d . . . . .
C31 C 1.0579(6) 0.6834(6) 0.1239(4) 0.068(3) Uani 1 1 d . . . . .
H31 H 1.0702 0.7426 0.1169 0.082 Uiso 1 1 calc R U . . .
C49 C 0.3809(9) 0.9497(8) 0.3561(5) 0.087(4) Uani 1 1 d . . . . .
C33 C 1.1225(6) 0.6191(6) 0.1031(4) 0.073(3) Uani 1 1 d . . . . .
H33 H 1.1769 0.6357 0.0807 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3585(8) 0.8716(8) 0.3392(5) 0.106(4) Uani 1 1 d . . . . .
H48 H 0.2974 0.8560 0.3438 0.128 Uiso 1 1 calc R U . . .
C83 C 0.2679(6) 0.6953(6) 0.5971(4) 0.053(2) Uani 1 1 d . . . . .
C66 C 0.9575(7) 0.7085(6) 0.6620(4) 0.074(3) Uani 1 1 d . . . . .
H66 H 0.9307 0.7631 0.6706 0.089 Uiso 1 1 calc R U . . .
C85 C 1.0532(14) 0.7679(14) 0.2875(7) 0.189(8) Uani 1 1 d . U . . .
H85 H 1.0771 0.8223 0.2752 0.226 Uiso 1 1 calc R U . . .
C86 C 1.0972(17) 0.6237(13) 0.2932(9) 0.275(14) Uani 1 1 d . . . . .
H86A H 1.0321 0.6182 0.2926 0.412 Uiso 1 1 calc R U . . .
H86B H 1.1149 0.6003 0.3310 0.412 Uiso 1 1 calc R U . . .
H86C H 1.1304 0.5917 0.2628 0.412 Uiso 1 1 calc R U . . .
C87 C 1.2124(13) 0.7228(15) 0.2612(11) 0.350(18) Uani 1 1 d . . . . .
H87A H 1.2152 0.7623 0.2259 0.526 Uiso 1 1 calc R U . . .
H87B H 1.2420 0.6672 0.2524 0.526 Uiso 1 1 calc R U . . .
H87C H 1.2434 0.7471 0.2904 0.526 Uiso 1 1 calc R U . . .
N1 N 1.1172(8) 0.7105(10) 0.2836(6) 0.148(5) Uani 1 1 d . . . . .
C84 C 0.2777(7) 0.7386(6) 0.6525(4) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.3316(4) 0.7000(4) 0.6872(3) 0.0649(17) Uani 1 1 d . . . . .
O30 O 0.2328(5) 0.8070(4) 0.6617(2) 0.0741(19) Uani 1 1 d . . . . .
C14 C 1.5959(7) 1.1680(6) 0.2044(3) 0.057(3) Uani 1 1 d . . . . .
O4 O 1.6014(4) 1.2483(4) 0.1910(2) 0.0552(15) Uani 1 1 d . . . . .
O5 O 1.6462(4) 1.1252(3) 0.2408(3) 0.0602(16) Uani 1 1 d . . . . .
O20 O 0.2625(5) 1.0006(5) 0.6578(3) 0.083(2) Uani 1 1 d . . . . .
O19 O 0.1969(6) 1.1290(4) 0.6309(3) 0.106(3) Uani 1 1 d . . . . .
O32 O 0.5958(4) 0.4255(4) 0.1320(3) 0.0792(19) Uani 1 1 d . . . . .
H32A H 0.5399 0.4443 0.1326 0.095 Uiso 1 1 d R U . . .
H32B H 0.6264 0.4536 0.1031 0.095 Uiso 1 1 d R U . . .
C56 C 0.2374(7) 1.0575(6) 0.6180(4) 0.068(3) 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
C76 C77 1.347(11) . ?
C76 C74 1.374(10) . ?
C55 C54 1.352(11) . ?
C55 C53 1.367(11) . ?
C55 C56 1.502(12) . ?
C53 C51 1.388(11) . ?
C51 C50 1.371(11) . ?
O10 C28 1.259(9) . ?
O10 Sm4 2.414(5) 2_765 ?
O9 C28 1.280(9) . ?
O9 Sm1 2.364(5) 2_775 ?
O9 Sm4 2.823(5) 2_765 ?
C28 C27 1.505(11) . ?
C28 Sm4 2.982(8) 2_765 ?
O24 C70 1.277(9) . ?
O24 Sm4 2.343(6) 2_766 ?
O25 C70 1.247(9) . ?
O25 Sm3 2.353(5) 2_766 ?
C70 C69 1.472(11) . ?
C69 C67 1.380(10) . ?
C69 C68 1.386(10) . ?
C67 C65 1.385(10) . ?
C27 C25 1.354(11) . ?
C27 C26 1.379(10) . ?
C26 C24 1.382(11) . ?
O14 C42 1.298(9) . ?
O14 Sm3 2.502(5) 2_765 ?
O14 Sm4 2.525(5) 2_765 ?
O15 C42 1.232(8) . ?
O15 Sm3 2.523(5) 2_765 ?
C42 C41 1.486(10) . ?
C42 Sm3 2.869(8) 2_765 ?
C41 C40 1.352(10) . ?
C41 C39 1.410(10) . ?
C39 C37 1.389(10) . ?
C37 C36 1.360(11) . ?
C40 C38 1.369(10) . ?
C38 C36 1.393(10) . ?
C36 O13 1.366(9) . ?
Sm3 O25 2.353(5) 2_766 ?
Sm3 O26 2.361(5) . ?
Sm3 O12 2.392(5) . ?
Sm3 O17 2.419(5) . ?
Sm3 O22 2.476(5) . ?
Sm3 O14 2.502(5) 2_765 ?
Sm3 O15 2.523(5) 2_765 ?
Sm3 O21 2.582(5) . ?
Sm3 O16 2.713(6) . ?
Sm3 C42 2.869(8) 2_765 ?
Sm4 O24 2.343(6) 2_766 ?
Sm4 O29 2.349(6) 2_666 ?
Sm4 O4 2.410(5) 1_445 ?
Sm4 O10 2.414(5) 2_765 ?
Sm4 O32 2.473(6) . ?
Sm4 O27 2.491(5) . ?
Sm4 O14 2.525(5) 2_765 ?
Sm4 O26 2.675(4) . ?
Sm4 O9 2.823(5) 2_765 ?
Sm4 C28 2.982(8) 2_765 ?
Sm1 O5 2.259(6) 1_455 ?
Sm1 O30 2.323(5) 2_676 ?
Sm1 O20 2.323(6) 2_676 ?
Sm1 O9 2.364(5) 2_775 ?
Sm1 O6 2.442(5) . ?
Sm1 O1 2.498(6) . ?
Sm1 O2 2.636(5) . ?
Sm1 O7 2.715(5) . ?
Sm2 O19 2.323(6) 2_676 ?
Sm2 O31 2.375(7) . ?
Sm2 O2 2.378(5) . ?
Sm2 O21 2.393(5) . ?
Sm2 O7 2.418(5) . ?
Sm2 O16 2.439(6) . ?
Sm2 O11 2.506(5) . ?
Sm2 O12 2.590(5) . ?
C15 O7 1.265(8) . ?
C15 O6 1.276(8) . ?
C15 C16 1.471(10) . ?
C4 C6 1.379(11) . ?
C4 C2 1.402(10) . ?
C43 O17 1.247(10) . ?
C43 O16 1.258(9) . ?
C43 C44 1.487(11) . ?
C44 C45 1.354(11) . ?
C44 C46 1.362(11) . ?
C16 C18 1.362(10) . ?
C16 C17 1.379(10) . ?
C17 C19 1.387(10) . ?
C74 C72 1.374(10) . ?
C1 O1 1.266(9) . ?
C1 O2 1.272(10) . ?
C1 C2 1.468(11) . ?
C21 C19 1.356(11) . ?
C21 C20 1.378(11) . ?
C21 O8 1.381(9) . ?
C71 O27 1.260(8) . ?
C71 O26 1.284(9) . ?
C71 C72 1.493(10) . ?
C72 C73 1.398(10) . ?
C77 C75 1.381(10) . ?
C77 O28 1.381(9) . ?
C3 C5 1.372(11) . ?
C3 C2 1.380(11) . ?
C18 C20 1.385(10) . ?
C7 O3 1.360(10) . ?
C7 C6 1.388(11) . ?
C7 C5 1.388(11) . ?
C75 C73 1.369(10) . ?
C78 C80 1.352(11) . ?
C78 C79 1.364(11) . ?
C78 O28 1.394(10) . ?
C8 C10 1.343(12) . ?
C8 C9 1.351(12) . ?
C8 O3 1.392(10) . ?
C45 C47 1.411(13) . ?
C46 C48 1.376(12) . ?
C47 C49 1.339(15) . ?
O21 C57 1.290(8) . ?
O22 C57 1.250(9) . ?
O12 C29 1.261(9) . ?
O8 C22 1.409(9) . ?
O11 C29 1.262(9) . ?
O31 C85 1.168(18) . ?
C58 C59 1.382(11) . ?
C58 C60 1.382(10) . ?
C58 C57 1.488(10) . ?
C30 C32 1.362(10) . ?
C30 C31 1.398(10) . ?
C30 C29 1.502(10) . ?
C59 C61 1.382(11) . ?
C60 C62 1.369(10) . ?
C22 C24 1.343(12) . ?
C22 C23 1.347(11) . ?
C61 C63 1.382(11) . ?
C25 C23 1.390(10) . ?
C32 C34 1.393(10) . ?
C79 C81 1.364(11) . ?
C11 C9 1.379(11) . ?
C11 C13 1.382(11) . ?
C10 C12 1.394(11) . ?
C12 C13 1.370(11) . ?
C81 C83 1.375(10) . ?
C34 C35 1.344(11) . ?
C13 C14 1.505(11) . ?
C65 C64 1.384(10) . ?
C62 C63 1.373(11) . ?
C64 C66 1.360(11) . ?
C64 O23 1.367(9) . ?
C82 C83 1.371(11) . ?
C82 C80 1.409(11) . ?
C50 O18 1.364(10) . ?
C50 C52 1.395(12) . ?
C54 C52 1.378(12) . ?
O13 C35 1.392(9) . ?
O23 C63 1.392(10) . ?
O18 C49 1.377(10) . ?
C68 C66 1.371(11) . ?
C35 C33 1.369(11) . ?
C31 C33 1.403(11) . ?
C49 C48 1.359(15) . ?
C83 C84 1.509(11) . ?
C85 N1 1.247(17) . ?
C86 N1 1.371(18) . ?
C87 N1 1.444(19) . ?
C84 O30 1.224(9) . ?
C84 O29 1.262(10) . ?
O29 Sm4 2.349(6) 2_666 ?
O30 Sm1 2.323(5) 2_676 ?
C14 O4 1.245(9) . ?
C14 O5 1.279(9) . ?
O4 Sm4 2.410(5) 1_665 ?
O5 Sm1 2.259(6) 1_655 ?
O20 C56 1.267(10) . ?
O20 Sm1 2.323(6) 2_676 ?
O19 C56 1.257(10) . ?
O19 Sm2 2.323(6) 2_676 ?

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
C77 C76 C74 120.8(8) . . ?
C54 C55 C53 122.0(8) . . ?
C54 C55 C56 120.7(9) . . ?
C53 C55 C56 117.3(9) . . ?
C55 C53 C51 119.6(8) . . ?
C50 C51 C53 119.2(9) . . ?
C28 O10 Sm4 104.0(5) . 2_765 ?
C28 O9 Sm1 143.6(5) . 2_775 ?
C28 O9 Sm4 84.3(5) . 2_765 ?
Sm1 O9 Sm4 118.9(2) 2_775 2_765 ?
O10 C28 O9 120.3(8) . . ?
O10 C28 C27 120.3(8) . . ?
O9 C28 C27 119.3(8) . . ?
O10 C28 Sm4 51.8(4) . 2_765 ?
O9 C28 Sm4 70.4(4) . 2_765 ?
C27 C28 Sm4 160.0(5) . 2_765 ?
C70 O24 Sm4 142.1(5) . 2_766 ?
C70 O25 Sm3 136.3(6) . 2_766 ?
O25 C70 O24 123.5(8) . . ?
O25 C70 C69 119.5(8) . . ?
O24 C70 C69 117.0(7) . . ?
C67 C69 C68 118.7(8) . . ?
C67 C69 C70 120.8(7) . . ?
C68 C69 C70 120.5(8) . . ?
C69 C67 C65 120.4(7) . . ?
C25 C27 C26 120.1(8) . . ?
C25 C27 C28 121.4(8) . . ?
C26 C27 C28 118.6(9) . . ?
C27 C26 C24 120.3(9) . . ?
C42 O14 Sm3 92.5(4) . 2_765 ?
C42 O14 Sm4 132.8(5) . 2_765 ?
Sm3 O14 Sm4 108.52(18) 2_765 2_765 ?
C42 O15 Sm3 93.2(5) . 2_765 ?
O15 C42 O14 120.1(7) . . ?
O15 C42 C41 122.2(8) . . ?
O14 C42 C41 117.6(7) . . ?
O15 C42 Sm3 61.4(4) . 2_765 ?
O14 C42 Sm3 60.6(4) . 2_765 ?
C41 C42 Sm3 164.1(6) . 2_765 ?
C40 C41 C39 118.7(8) . . ?
C40 C41 C42 122.8(8) . . ?
C39 C41 C42 118.4(8) . . ?
C37 C39 C41 119.6(8) . . ?
C36 C37 C39 120.2(8) . . ?
C41 C40 C38 122.1(8) . . ?
C40 C38 C36 119.2(8) . . ?
C37 C36 O13 124.6(8) . . ?
C37 C36 C38 120.2(8) . . ?
O13 C36 C38 115.2(8) . . ?
O25 Sm3 O26 83.15(18) 2_766 . ?
O25 Sm3 O12 88.44(18) 2_766 . ?
O26 Sm3 O12 156.75(15) . . ?
O25 Sm3 O17 151.33(19) 2_766 . ?
O26 Sm3 O17 81.89(19) . . ?
O12 Sm3 O17 113.94(19) . . ?
O25 Sm3 O22 76.68(18) 2_766 . ?
O26 Sm3 O22 82.09(17) . . ?
O12 Sm3 O22 117.02(17) . . ?
O17 Sm3 O22 77.15(19) . . ?
O25 Sm3 O14 79.86(18) 2_766 2_765 ?
O26 Sm3 O14 71.36(16) . 2_765 ?
O12 Sm3 O14 85.86(16) . 2_765 ?
O17 Sm3 O14 117.72(19) . 2_765 ?
O22 Sm3 O14 146.33(17) . 2_765 ?
O25 Sm3 O15 129.67(17) 2_766 2_765 ?
O26 Sm3 O15 92.33(18) . 2_765 ?
O12 Sm3 O15 76.47(18) . 2_765 ?
O17 Sm3 O15 75.35(18) . 2_765 ?
O22 Sm3 O15 152.44(18) . 2_765 ?
O14 Sm3 O15 51.75(17) 2_765 2_765 ?
O25 Sm3 O21 69.76(17) 2_766 . ?
O26 Sm3 O21 129.75(17) . . ?
O12 Sm3 O21 65.85(17) . . ?
O17 Sm3 O21 102.13(18) . . ?
O22 Sm3 O21 51.47(16) . . ?
O14 Sm3 O21 138.21(17) 2_765 . ?
O15 Sm3 O21 137.55(17) 2_765 . ?
O25 Sm3 O16 131.29(19) 2_766 . ?
O26 Sm3 O16 129.52(17) . . ?
O12 Sm3 O16 71.40(17) . . ?
O17 Sm3 O16 49.84(18) . . ?
O22 Sm3 O16 74.44(17) . . ?
O14 Sm3 O16 138.85(18) 2_765 . ?
O15 Sm3 O16 89.01(17) 2_765 . ?
O21 Sm3 O16 61.54(17) . . ?
O25 Sm3 C42 104.6(2) 2_766 2_765 ?
O26 Sm3 C42 84.9(2) . 2_765 ?
O12 Sm3 C42 76.3(2) . 2_765 ?
O17 Sm3 C42 98.3(2) . 2_765 ?
O22 Sm3 C42 166.7(2) . 2_765 ?
O14 Sm3 C42 26.88(18) 2_765 2_765 ?
O15 Sm3 C42 25.39(18) 2_765 2_765 ?
O21 Sm3 C42 141.7(2) . 2_765 ?
O16 Sm3 C42 112.4(2) . 2_765 ?
O24 Sm4 O29 73.5(2) 2_766 2_666 ?
O24 Sm4 O4 138.67(18) 2_766 1_445 ?
O29 Sm4 O4 85.60(19) 2_666 1_445 ?
O24 Sm4 O10 83.5(2) 2_766 2_765 ?
O29 Sm4 O10 125.7(2) 2_666 2_765 ?
O4 Sm4 O10 80.56(18) 1_445 2_765 ?
O24 Sm4 O32 139.51(19) 2_766 . ?
O29 Sm4 O32 145.1(2) 2_666 . ?
O4 Sm4 O32 73.27(18) 1_445 . ?
O10 Sm4 O32 78.5(2) 2_765 . ?
O24 Sm4 O27 128.58(19) 2_766 . ?
O29 Sm4 O27 75.5(2) 2_666 . ?
O4 Sm4 O27 76.88(18) 1_445 . ?
O10 Sm4 O27 147.6(2) 2_765 . ?
O32 Sm4 O27 72.9(2) . . ?
O24 Sm4 O14 69.05(19) 2_766 2_765 ?
O29 Sm4 O14 130.19(18) 2_666 2_765 ?
O4 Sm4 O14 143.76(18) 1_445 2_765 ?
O10 Sm4 O14 81.24(17) 2_765 2_765 ?
O32 Sm4 O14 72.53(18) . 2_765 ?
O27 Sm4 O14 103.91(17) . 2_765 ?
O24 Sm4 O26 83.34(17) 2_766 . ?
O29 Sm4 O26 78.23(17) 2_666 . ?
O4 Sm4 O26 127.33(17) 1_445 . ?
O10 Sm4 O26 147.29(17) 2_765 . ?
O32 Sm4 O26 92.67(18) . . ?
O27 Sm4 O26 50.62(16) . . ?
O14 Sm4 O26 66.09(15) 2_765 . ?
O24 Sm4 O9 64.44(17) 2_766 2_765 ?
O29 Sm4 O9 76.83(18) 2_666 2_765 ?
O4 Sm4 O9 76.43(17) 1_445 2_765 ?
O10 Sm4 O9 48.95(17) 2_765 2_765 ?
O32 Sm4 O9 122.56(18) . 2_765 ?
O27 Sm4 O9 142.65(17) . 2_765 ?
O14 Sm4 O9 113.08(16) 2_765 2_765 ?
O26 Sm4 O9 143.65(15) . 2_765 ?
O24 Sm4 C28 69.4(2) 2_766 2_765 ?
O29 Sm4 C28 102.0(2) 2_666 2_765 ?
O4 Sm4 C28 81.0(2) 1_445 2_765 ?
O10 Sm4 C28 24.2(2) 2_765 2_765 ?
O32 Sm4 C28 101.8(2) . 2_765 ?
O27 Sm4 C28 157.9(2) . 2_765 ?
O14 Sm4 C28 94.45(19) 2_765 2_765 ?
O26 Sm4 C28 151.18(19) . 2_765 ?
O9 Sm4 C28 25.28(18) 2_765 2_765 ?
O5 Sm1 O30 91.1(2) 1_455 2_676 ?
O5 Sm1 O20 89.6(2) 1_455 2_676 ?
O30 Sm1 O20 80.8(2) 2_676 2_676 ?
O5 Sm1 O9 84.0(2) 1_455 2_775 ?
O30 Sm1 O9 78.65(19) 2_676 2_775 ?
O20 Sm1 O9 158.4(2) 2_676 2_775 ?
O5 Sm1 O6 83.0(2) 1_455 . ?
O30 Sm1 O6 152.3(2) 2_676 . ?
O20 Sm1 O6 125.9(2) 2_676 . ?
O9 Sm1 O6 73.88(18) 2_775 . ?
O5 Sm1 O1 172.52(19) 1_455 . ?
O30 Sm1 O1 85.5(2) 2_676 . ?
O20 Sm1 O1 96.4(2) 2_676 . ?
O9 Sm1 O1 88.81(19) 2_775 . ?
O6 Sm1 O1 97.0(2) . . ?
O5 Sm1 O2 135.99(18) 1_455 . ?
O30 Sm1 O2 125.9(2) 2_676 . ?
O20 Sm1 O2 75.8(2) 2_676 . ?
O9 Sm1 O2 122.38(17) 2_775 . ?
O6 Sm1 O2 73.5(2) . . ?
O1 Sm1 O2 50.46(17) . . ?
O5 Sm1 O7 77.00(17) 1_455 . ?
O30 Sm1 O7 153.42(19) 2_676 . ?
O20 Sm1 O7 75.5(2) 2_676 . ?
O9 Sm1 O7 122.63(16) 2_775 . ?
O6 Sm1 O7 50.56(16) . . ?
O1 Sm1 O7 108.80(17) . . ?
O2 Sm1 O7 59.26(16) . . ?
O19 Sm2 O31 83.7(3) 2_676 . ?
O19 Sm2 O2 81.8(2) 2_676 . ?
O31 Sm2 O2 78.7(2) . . ?
O19 Sm2 O21 76.40(18) 2_676 . ?
O31 Sm2 O21 74.4(2) . . ?
O2 Sm2 O21 146.9(2) . . ?
O19 Sm2 O7 106.3(2) 2_676 . ?
O31 Sm2 O7 141.9(2) . . ?
O2 Sm2 O7 66.98(19) . . ?
O21 Sm2 O7 143.33(18) . . ?
O19 Sm2 O16 92.8(2) 2_676 . ?
O31 Sm2 O16 142.3(2) . . ?
O2 Sm2 O16 138.15(19) . . ?
O21 Sm2 O16 68.27(18) . . ?
O7 Sm2 O16 75.06(18) . . ?
O19 Sm2 O11 153.5(3) 2_676 . ?
O31 Sm2 O11 73.0(2) . . ?
O2 Sm2 O11 81.25(18) . . ?
O21 Sm2 O11 108.48(17) . . ?
O7 Sm2 O11 85.52(18) . . ?
O16 Sm2 O11 113.4(2) . . ?
O19 Sm2 O12 142.09(19) 2_676 . ?
O31 Sm2 O12 87.0(2) . . ?
O2 Sm2 O12 132.03(17) . . ?
O21 Sm2 O12 65.71(16) . . ?
O7 Sm2 O12 103.63(16) . . ?
O16 Sm2 O12 72.91(18) . . ?
O11 Sm2 O12 50.79(16) . . ?
O7 C15 O6 121.5(7) . . ?
O7 C15 C16 118.9(7) . . ?
O6 C15 C16 119.6(8) . . ?
C6 C4 C2 119.5(8) . . ?
O17 C43 O16 120.8(8) . . ?
O17 C43 C44 119.6(8) . . ?
O16 C43 C44 119.6(9) . . ?
C45 C44 C46 119.1(8) . . ?
C45 C44 C43 122.5(9) . . ?
C46 C44 C43 118.3(8) . . ?
C18 C16 C17 119.0(8) . . ?
C18 C16 C15 120.8(7) . . ?
C17 C16 C15 120.2(8) . . ?
C16 C17 C19 120.5(8) . . ?
C72 C74 C76 120.4(8) . . ?
O1 C1 O2 119.5(8) . . ?
O1 C1 C2 118.8(8) . . ?
O2 C1 C2 121.6(8) . . ?
C19 C21 C20 120.2(8) . . ?
C19 C21 O8 123.3(8) . . ?
C20 C21 O8 116.5(8) . . ?
O27 C71 O26 121.1(7) . . ?
O27 C71 C72 119.8(8) . . ?
O26 C71 C72 119.1(7) . . ?
C74 C72 C73 118.7(7) . . ?
C74 C72 C71 122.4(8) . . ?
C73 C72 C71 118.9(7) . . ?
C76 C77 C75 120.0(8) . . ?
C76 C77 O28 124.4(8) . . ?
C75 C77 O28 115.5(8) . . ?
C5 C3 C2 121.4(9) . . ?
C16 C18 C20 120.9(8) . . ?
C21 C19 C17 119.9(8) . . ?
O3 C7 C6 116.2(8) . . ?
O3 C7 C5 125.0(9) . . ?
C6 C7 C5 118.8(8) . . ?
C21 C20 C18 119.5(8) . . ?
C73 C75 C77 120.1(8) . . ?
C3 C2 C4 118.8(8) . . ?
C3 C2 C1 123.3(8) . . ?
C4 C2 C1 117.9(8) . . ?
C4 C6 C7 121.2(9) . . ?
C80 C78 C79 121.9(9) . . ?
C80 C78 O28 117.5(9) . . ?
C79 C78 O28 120.5(9) . . ?
C10 C8 C9 121.5(9) . . ?
C10 C8 O3 118.7(9) . . ?
C9 C8 O3 119.8(10) . . ?
C75 C73 C72 120.0(8) . . ?
C44 C45 C47 119.3(10) . . ?
C44 C46 C48 121.3(10) . . ?
C49 C47 C45 120.7(10) . . ?
C3 C5 C7 120.2(8) . . ?
C71 O26 Sm3 152.7(5) . . ?
C71 O26 Sm4 89.2(4) . . ?
Sm3 O26 Sm4 108.07(17) . . ?
C1 O2 Sm2 162.9(6) . . ?
C1 O2 Sm1 87.8(5) . . ?
Sm2 O2 Sm1 107.1(2) . . ?
C71 O27 Sm4 98.4(5) . . ?
C1 O1 Sm1 94.3(5) . . ?
C77 O28 C78 118.8(7) . . ?
C7 O3 C8 115.0(7) . . ?
C57 O21 Sm2 138.9(4) . . ?
C57 O21 Sm3 90.6(5) . . ?
Sm2 O21 Sm3 101.58(18) . . ?
C57 O22 Sm3 96.6(5) . . ?
C43 O17 Sm3 100.4(5) . . ?
C29 O12 Sm3 165.7(5) . . ?
C29 O12 Sm2 89.7(4) . . ?
Sm3 O12 Sm2 101.38(17) . . ?
C15 O7 Sm2 127.7(5) . . ?
C15 O7 Sm1 87.7(4) . . ?
Sm2 O7 Sm1 103.52(18) . . ?
C15 O6 Sm1 100.3(5) . . ?
C21 O8 C22 115.2(7) . . ?
C43 O16 Sm2 170.8(6) . . ?
C43 O16 Sm3 86.2(5) . . ?
Sm2 O16 Sm3 96.77(19) . . ?
C29 O11 Sm2 93.6(5) . . ?
C85 O31 Sm2 147.3(11) . . ?
C59 C58 C60 120.1(8) . . ?
C59 C58 C57 119.9(7) . . ?
C60 C58 C57 120.0(8) . . ?
C32 C30 C31 118.9(7) . . ?
C32 C30 C29 120.8(7) . . ?
C31 C30 C29 119.7(8) . . ?
C58 C59 C61 120.3(8) . . ?
O22 C57 O21 119.9(8) . . ?
O22 C57 C58 120.6(7) . . ?
O21 C57 C58 119.5(8) . . ?
C62 C60 C58 119.9(9) . . ?
C24 C22 C23 121.7(8) . . ?
C24 C22 O8 121.2(8) . . ?
C23 C22 O8 117.0(9) . . ?
C59 C61 C63 118.5(9) . . ?
C27 C25 C23 118.9(8) . . ?
C30 C32 C34 121.0(8) . . ?
O12 C29 O11 120.2(7) . . ?
O12 C29 C30 119.2(7) . . ?
O11 C29 C30 120.6(8) . . ?
C78 C79 C81 119.8(8) . . ?
C9 C11 C13 118.0(9) . . ?
C8 C10 C12 120.5(9) . . ?
C13 C12 C10 117.4(9) . . ?
C79 C81 C83 120.8(9) . . ?
C35 C34 C32 120.4(9) . . ?
C22 C23 C25 120.2(9) . . ?
C8 C9 C11 120.1(9) . . ?
C12 C13 C11 122.2(8) . . ?
C12 C13 C14 118.3(8) . . ?
C11 C13 C14 119.2(8) . . ?
C64 C65 C67 119.2(8) . . ?
C60 C62 C63 119.7(9) . . ?
C66 C64 O23 115.4(8) . . ?
C66 C64 C65 120.9(8) . . ?
O23 C64 C65 123.5(8) . . ?
C83 C82 C80 120.9(8) . . ?
C22 C24 C26 118.7(9) . . ?
O18 C50 C51 115.6(9) . . ?
O18 C50 C52 124.3(8) . . ?
C51 C50 C52 120.0(9) . . ?
C78 C80 C82 117.9(9) . . ?
C55 C54 C52 119.1(9) . . ?
C54 C52 C50 120.0(9) . . ?
C36 O13 C35 118.3(7) . . ?
C64 O23 C63 120.6(7) . . ?
C50 O18 C49 119.8(8) . . ?
C66 C68 C69 121.1(8) . . ?
C62 C63 C61 121.4(9) . . ?
C62 C63 O23 116.7(8) . . ?
C61 C63 O23 121.7(9) . . ?
C34 C35 C33 120.4(9) . . ?
C34 C35 O13 118.9(9) . . ?
C33 C35 O13 120.6(9) . . ?
C30 C31 C33 119.2(8) . . ?
C47 C49 C48 119.9(10) . . ?
C47 C49 O18 119.7(13) . . ?
C48 C49 O18 120.4(13) . . ?
C35 C33 C31 120.2(8) . . ?
C49 C48 C46 119.7(11) . . ?
C82 C83 C81 118.8(8) . . ?
C82 C83 C84 118.2(8) . . ?
C81 C83 C84 123.0(9) . . ?
C64 C66 C68 119.6(8) . . ?
O31 C85 N1 143(2) . . ?
C85 N1 C86 119.2(18) . . ?
C85 N1 C87 127.4(19) . . ?
C86 N1 C87 112.7(17) . . ?
O30 C84 O29 124.3(9) . . ?
O30 C84 C83 119.1(9) . . ?
O29 C84 C83 116.6(8) . . ?
C84 O29 Sm4 136.9(6) . 2_666 ?
C84 O30 Sm1 137.8(6) . 2_676 ?
O4 C14 O5 122.4(9) . . ?
O4 C14 C13 120.0(8) . . ?
O5 C14 C13 117.6(8) . . ?
C14 O4 Sm4 139.7(6) . 1_665 ?
C14 O5 Sm1 144.8(6) . 1_655 ?
C56 O20 Sm1 143.5(6) . 2_676 ?
C56 O19 Sm2 121.9(6) . 2_676 ?
O19 C56 O20 121.3(9) . . ?
O19 C56 C55 119.6(9) . . ?
O20 C56 C55 119.1(9) . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.128


# SQUEEZE RESULTS (Version =  30715)
# 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 0.500 230 43 ' '
2 0.500 0.683 0.007 1122 188 ' '
3 0.055 0.556 0.492 7 0 ' '
4 0.944 0.444 0.508 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_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_3
_audit_block_doi                 10.5517/cc1j7h2b
_database_code_depnum_ccdc_archive 'CCDC 1407371'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H57 Eu4 N O32'
_chemical_formula_sum            'C87 H57 Eu4 N O32'
_chemical_formula_weight         2236.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.589(2)
_cell_length_b                   15.285(2)
_cell_length_c                   22.758(3)
_cell_angle_alpha                84.679(3)
_cell_angle_beta                 84.323(3)
_cell_angle_gamma                86.396(3)
_cell_volume                     5020.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4021
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.77

_exptl_crystal_description       columnar
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25768
_diffrn_reflns_av_unetI/netI     0.1684
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.903
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             18209
_reflns_number_gt                8909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'DFIX C87 N1 1.49 0.02,DFIX C86 N1 1.4 0.02,DELU 0.01 0.02 N1 C85,SIMU 0.01 0.02 O32 C85,SIMU 0.01 0.02 C78 C79,SIMU 0.01 0.02 C70 C69'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+0.2618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18014
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C81 C 0.0784(9) 1.6815(8) 1.1869(6) 0.085(5) Uani 1 1 d . . . . .
H81 H 0.0949 1.7343 1.1991 0.102 Uiso 1 1 calc R U . . .
O5 O 1.0986(5) 0.7500(5) 0.6872(3) 0.057(2) Uani 1 1 d . . . . .
O4 O 1.1446(6) 0.6237(6) 0.7399(4) 0.075(3) Uani 1 1 d . . . . .
C14 C 1.0925(9) 0.6708(8) 0.7018(5) 0.054(4) Uani 1 1 d . . . . .
C13 C 1.0271(8) 0.6209(8) 0.6789(6) 0.051(3) Uani 1 1 d . . . . .
C12 C 0.9570(9) 0.6672(8) 0.6480(6) 0.066(4) Uani 1 1 d . . . . .
H12 H 0.9580 0.7279 0.6400 0.079 Uiso 1 1 calc R U . . .
C11 C 1.0282(8) 0.5311(8) 0.6894(6) 0.064(4) Uani 1 1 d . . . . .
H11 H 1.0739 0.5007 0.7101 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8879(8) 0.6230(10) 0.6301(6) 0.074(4) Uani 1 1 d . . . . .
H10 H 0.8408 0.6531 0.6105 0.089 Uiso 1 1 calc R U . . .
C9 C 0.9605(9) 0.4869(8) 0.6688(6) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.9635 0.4257 0.6733 0.079 Uiso 1 1 calc R U . . .
O29 O -0.1701(6) 1.7049(5) 1.2314(4) 0.072(3) Uani 1 1 d . . . . .
O30 O -0.0598(5) 1.7951(5) 1.2367(4) 0.064(3) Uani 1 1 d . . . . .
C84 C -0.0864(8) 1.7204(8) 1.2233(5) 0.051(3) Uani 1 1 d . . . . .
C83 C -0.0135(8) 1.6597(7) 1.1949(5) 0.052(3) Uani 1 1 d . . . . .
C82 C -0.0391(9) 1.5833(8) 1.1764(6) 0.079(5) Uani 1 1 d . . . . .
H82 H -0.1004 1.5687 1.1812 0.095 Uiso 1 1 calc R U . . .
C79 C 0.0303(12) 1.5266(10) 1.1496(7) 0.105(5) Uani 1 1 d . U . . .
H79 H 0.0149 1.4740 1.1366 0.126 Uiso 1 1 calc R U . . .
O10 O -0.0158(6) 1.0934(5) 1.2478(4) 0.076(3) Uani 1 1 d . . . . .
O9 O -0.1095(5) 0.9991(5) 1.2191(3) 0.059(2) Uani 1 1 d . . . . .
C28 C -0.0248(8) 1.0333(7) 1.2163(5) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.0496(8) 0.9971(7) 1.1742(5) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.0324(8) 0.9393(7) 1.1324(5) 0.057(4) Uani 1 1 d . . . . .
H25 H -0.0264 0.9196 1.1314 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1385(8) 1.0238(7) 1.1759(5) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.1505 1.0599 1.2046 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2077(8) 0.9980(8) 1.1363(5) 0.061(4) Uani 1 1 d . . . . .
H24 H 0.2665 1.0183 1.1364 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1024(9) 0.9128(7) 1.0937(5) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.0917 0.8752 1.0655 0.075 Uiso 1 1 calc R U . . .
O24 O 0.6835(5) 0.9801(5) 1.2013(3) 0.054(2) Uani 1 1 d . . . . .
O25 O 0.6864(5) 1.1012(4) 1.2422(4) 0.062(2) Uani 1 1 d . . . . .
C70 C 0.6492(9) 1.0594(7) 1.2082(5) 0.048(3) Uani 1 1 d . U . . .
C69 C 0.5713(7) 1.0891(7) 1.1780(5) 0.039(3) Uani 1 1 d . U . . .
C68 C 0.5346(9) 1.1768(8) 1.1880(6) 0.072(4) Uani 1 1 d . . . . .
H68 H 0.5631 1.2108 1.2119 0.087 Uiso 1 1 calc R U . . .
O20 O 0.6683(5) 0.8004(4) 0.2917(3) 0.054(2) Uani 1 1 d . . . . .
O19 O 0.5722(6) 0.6972(5) 0.3182(4) 0.075(3) Uani 1 1 d . . . . .
C56 C 0.5923(8) 0.7756(8) 0.3171(5) 0.056(4) Uani 1 1 d . . . . .
C55 C 0.5231(9) 0.8429(7) 0.3429(5) 0.059(4) Uani 1 1 d . . . . .
C53 C 0.4399(8) 0.8161(8) 0.3718(6) 0.082(5) Uani 1 1 d . . . . .
H53 H 0.4267 0.7570 0.3776 0.099 Uiso 1 1 calc R U . . .
C66 C 0.4595(9) 1.2085(8) 1.1629(6) 0.072(4) Uani 1 1 d . . . . .
H66 H 0.4321 1.2629 1.1717 0.086 Uiso 1 1 calc R U . . .
O15 O 0.7439(5) 0.5485(5) 0.2863(3) 0.056(2) Uani 1 1 d . . . . .
O14 O 0.6803(6) 0.4336(5) 0.3384(4) 0.075(3) Uani 1 1 d . . . . .
C42 C 0.7084(9) 0.5090(8) 0.3362(5) 0.059(4) Uani 1 1 d . . . . .
Eu2 Eu 0.17849(4) 0.87216(4) 0.71523(3) 0.04379(17) Uani 1 1 d . . . . .
Eu4 Eu 0.32717(4) 1.33367(4) 0.77222(3) 0.04745(18) Uani 1 1 d . . . . .
Eu3 Eu 0.20615(4) 1.12089(4) 0.75749(3) 0.04230(17) Uani 1 1 d . . . . .
Eu1 Eu 0.28959(4) 0.59951(4) 0.76387(3) 0.04708(18) Uani 1 1 d . . . . .
C15 C 0.2264(10) 0.7594(10) 0.8477(6) 0.061(4) Uani 1 1 d . . . . .
C30 C 0.4302(9) 0.7530(7) 0.6275(5) 0.054(4) Uani 1 1 d . . . . .
C43 C 0.2142(8) 1.0766(7) 0.6373(5) 0.047(3) Uani 1 1 d . . . . .
C44 C 0.2421(8) 1.0665(7) 0.5740(5) 0.047(3) Uani 1 1 d . . . . .
C58 C 0.2712(9) 1.1722(6) 0.9344(5) 0.044(3) Uani 1 1 d . . . . .
C46 C 0.1966(8) 1.1064(7) 0.5280(6) 0.058(4) Uani 1 1 d . . . . .
H46 H 0.1453 1.1438 0.5368 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1935(8) 0.8868(7) 0.9153(5) 0.058(4) Uani 1 1 d . . . . .
H18 H 0.1605 0.9185 0.8866 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3365(8) 0.7729(7) 0.6591(5) 0.047(3) Uani 1 1 d . . . . .
C63 C 0.3201(10) 1.1846(7) 1.0454(5) 0.053(3) Uani 1 1 d . . . . .
C62 C 0.3894(9) 1.1871(7) 0.9997(5) 0.062(4) Uani 1 1 d . . . . .
H62 H 0.4506 1.1927 1.0063 0.074 Uiso 1 1 calc R U . . .
C60 C 0.3634(8) 1.1808(7) 0.9439(5) 0.052(3) Uani 1 1 d . . . . .
H60 H 0.4081 1.1823 0.9118 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2229(8) 1.0939(7) 0.4694(5) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.1884 1.1203 0.4398 0.073 Uiso 1 1 calc R U . . .
C59 C 0.2036(8) 1.1694(7) 0.9816(5) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.1420 1.1634 0.9761 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6897(9) 0.6506(9) 0.4896(6) 0.063(4) Uani 1 1 d . . . . .
C49 C 0.3002(9) 1.0422(7) 0.4555(5) 0.057(4) Uani 1 1 d . . . . .
C41 C 0.7047(8) 0.5564(7) 0.3890(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.2015(9) 0.9224(8) 0.9659(6) 0.067(4) Uani 1 1 d . . . . .
H20 H 0.1739 0.9777 0.9722 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6418(8) 0.5360(7) 0.7505(5) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.6345 0.5657 0.7847 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5037(9) 0.7155(7) 0.6568(5) 0.059(4) Uani 1 1 d . . . . .
H31 H 0.4950 0.7015 0.6975 0.070 Uiso 1 1 calc R U . . .
C1 C 0.4743(9) 0.5217(9) 0.7662(6) 0.065(4) Uani 1 1 d . . . . .
O27 O 0.2364(6) 1.5038(6) 0.8447(4) 0.077(3) Uani 1 1 d . . . . .
C45 C 0.3173(9) 1.0129(8) 0.5599(5) 0.064(4) Uani 1 1 d . . . . .
H45 H 0.3480 0.9824 0.5901 0.077 Uiso 1 1 calc R U . . .
C39 C 0.6461(8) 0.5321(8) 0.4396(5) 0.059(4) Uani 1 1 d . . . . .
H39 H 0.6126 0.4822 0.4403 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7510(9) 0.6722(8) 0.4436(6) 0.069(4) Uani 1 1 d . . . . .
H38 H 0.7893 0.7179 0.4457 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7585(8) 0.6272(8) 0.3927(5) 0.061(4) Uani 1 1 d . . . . .
H40 H 0.8000 0.6449 0.3608 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3930(9) 0.9690(9) 0.3809(5) 0.067(4) Uani 1 1 d . . . . .
C52 C 0.4719(9) 0.9945(8) 0.3513(5) 0.071(4) Uani 1 1 d . . . . .
H52 H 0.4822 1.0541 0.3437 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2314(9) 1.1756(7) 1.0360(5) 0.055(3) Uani 1 1 d . . . . .
H61 H 0.1873 1.1735 1.0685 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4470(9) 0.7748(8) 0.5661(5) 0.071(4) Uani 1 1 d . . . . .
H32 H 0.4006 0.8043 0.5456 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2328(9) 0.8041(8) 0.9039(5) 0.055(3) Uani 1 1 d . . . . .
C35 C 0.6036(10) 0.7166(8) 0.5663(6) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.5782(9) 0.4583(7) 0.6820(6) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.5282 0.4318 0.6702 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2856(9) 0.7609(8) 0.9458(6) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.3152 0.7067 0.9386 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2486(9) 0.8788(10) 1.0068(6) 0.064(4) Uani 1 1 d . . . . .
C47 C 0.3498(9) 1.0023(8) 0.5004(6) 0.069(4) Uani 1 1 d . . . . .
H47 H 0.4040 0.9689 0.4914 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5664(8) 0.5002(7) 0.7311(6) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.6367(9) 0.5800(8) 0.4887(6) 0.069(4) Uani 1 1 d . . . . .
H37 H 0.5946 0.5645 0.5208 0.083 Uiso 1 1 calc R U . . .
C33 C 0.5895(9) 0.6981(8) 0.6274(5) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.6378 0.6741 0.6485 0.082 Uiso 1 1 calc R U . . .
C64 C 0.4229(9) 1.1606(8) 1.1240(6) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.2950(9) 0.7965(9) 0.9977(6) 0.076(4) Uani 1 1 d . . . . .
H19 H 0.3307 0.7676 1.0260 0.092 Uiso 1 1 calc R U . . .
C51 C 0.3775(9) 0.8812(9) 0.3916(6) 0.087(5) Uani 1 1 d . . . . .
H51 H 0.3227 0.8647 0.4130 0.105 Uiso 1 1 calc R U . . .
O16 O 0.2365(5) 1.0216(4) 0.6763(3) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.3167(5) 0.7351(5) 0.7101(3) 0.055(2) Uani 1 1 d . . . . .
O17 O 0.1652(5) 1.1465(5) 0.6518(3) 0.061(2) Uani 1 1 d . . . . .
O22 O 0.3002(5) 1.1956(4) 0.8278(3) 0.046(2) Uani 1 1 d . . . . .
O21 O 0.1722(5) 1.1340(5) 0.8652(3) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.2681(6) 0.6929(5) 0.8383(3) 0.069(3) Uani 1 1 d . . . . .
O12 O 0.2822(6) 0.8297(5) 0.6342(4) 0.061(2) Uani 1 1 d . . . . .
O7 O 0.1700(6) 0.8002(5) 0.8136(4) 0.066(3) Uani 1 1 d . . . . .
O26 O 0.2954(8) 1.3755(5) 0.8675(4) 0.104(4) Uani 1 1 d . . . . .
C57 C 0.2474(9) 1.1696(7) 0.8747(6) 0.051(3) Uani 1 1 d . . . . .
O23 O 0.3416(6) 1.1952(6) 1.1017(4) 0.077(3) Uani 1 1 d . . . . .
O13 O 0.6883(6) 0.6970(6) 0.5379(3) 0.076(3) Uani 1 1 d . . . . .
O8 O 0.2644(5) 0.9161(6) 1.0589(4) 0.073(3) Uani 1 1 d . . . . .
O18 O 0.3255(6) 1.0335(6) 0.3975(3) 0.085(3) Uani 1 1 d . . . . .
O1 O 0.4128(5) 0.4668(5) 0.7625(4) 0.070(3) Uani 1 1 d . . . . .
O31 O 0.0920(5) 0.9263(5) 0.6291(4) 0.083(3) Uani 1 1 d . . . . .
H31A H 0.0356 0.9392 0.6234 0.100 Uiso 1 1 d R U . . .
H31B H 0.1248 0.9490 0.5994 0.100 Uiso 1 1 d R U . . .
C71 C 0.2621(10) 1.4442(8) 0.8829(6) 0.070(4) Uani 1 1 d . . . . .
C72 C 0.2362(9) 1.4607(7) 0.9446(5) 0.061(4) Uani 1 1 d . . . . .
O2 O 0.4518(6) 0.5934(5) 0.7858(4) 0.071(3) Uani 1 1 d . . . . .
C67 C 0.5351(8) 1.0480(7) 1.1390(5) 0.056(3) Uani 1 1 d . . . . .
H67 H 0.5623 0.9936 1.1301 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4605(8) 1.0790(7) 1.1105(5) 0.059(4) Uani 1 1 d . . . . .
H65 H 0.4362 1.0470 1.0835 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6608(9) 0.4524(7) 0.6483(6) 0.072(4) Uani 1 1 d . . . . .
H5 H 0.6663 0.4233 0.6139 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7344(8) 0.4893(8) 0.6653(6) 0.056(3) Uani 1 1 d . . . . .
C54 C 0.5399(8) 0.9311(8) 0.3314(6) 0.069(4) Uani 1 1 d . . . . .
H54 H 0.5950 0.9485 0.3109 0.083 Uiso 1 1 calc R U . . .
C22 C 0.1898(8) 0.9414(8) 1.0958(5) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.7298(9) 0.5279(8) 0.7187(5) 0.065(4) Uani 1 1 d . . . . .
H6 H 0.7821 0.5473 0.7328 0.078 Uiso 1 1 calc R U . . .
C74 C 0.1870(11) 1.5304(9) 0.9631(6) 0.098(6) Uani 1 1 d . . . . .
H74 H 0.1624 1.5707 0.9349 0.117 Uiso 1 1 calc R U . . .
O3 O 0.8152(6) 0.4845(6) 0.6274(4) 0.082(3) Uani 1 1 d . . . . .
C8 C 0.8893(10) 0.5297(10) 0.6421(6) 0.069(4) Uani 1 1 d . . . . .
C77 C 0.1994(10) 1.4833(9) 1.0627(6) 0.079(5) Uani 1 1 d . . . . .
C75 C 0.2561(11) 1.4150(9) 1.0439(6) 0.104(6) Uani 1 1 d . . . . .
H75 H 0.2842 1.3763 1.0716 0.124 Uiso 1 1 calc R U . . .
C34 C 0.5325(9) 0.7532(8) 0.5349(6) 0.073(4) Uani 1 1 d . . . . .
H34 H 0.5408 0.7634 0.4938 0.088 Uiso 1 1 calc R U . . .
C73 C 0.2718(11) 1.4029(9) 0.9870(6) 0.102(6) Uani 1 1 d . . . . .
H73 H 0.3080 1.3540 0.9755 0.123 Uiso 1 1 calc R U . . .
O28 O 0.1889(8) 1.4920(7) 1.1223(4) 0.132(5) Uani 1 1 d . . . . .
C78 C 0.1204(13) 1.5499(11) 1.1430(7) 0.096(5) Uani 1 1 d . U . . .
C80 C 0.1456(10) 1.6250(9) 1.1609(7) 0.095(6) Uani 1 1 d . . . . .
H80 H 0.2071 1.6392 1.1560 0.114 Uiso 1 1 calc R U . . .
O32 O 0.4726(7) 1.2775(7) 0.8036(5) 0.108(4) Uani 1 1 d . U . . .
C76 C 0.1703(11) 1.5466(9) 1.0218(6) 0.112(7) Uani 1 1 d . . . . .
H76 H 0.1403 1.5988 1.0330 0.135 Uiso 1 1 calc R U . . .
C85 C 0.5503(13) 1.2809(14) 0.7856(8) 0.135(5) Uani 1 1 d . U . . .
H85 H 0.5719 1.3355 0.7712 0.162 Uiso 1 1 calc R U . . .
N1 N 0.6119(12) 1.2081(12) 0.7846(8) 0.155(6) Uiso 1 1 d D . . . .
C86 C 0.5897(17) 1.1194(14) 0.7967(11) 0.263(14) Uiso 1 1 d D . . . .
H86A H 0.6157 1.0863 0.7647 0.394 Uiso 1 1 calc R U . . .
H86B H 0.5238 1.1159 0.8010 0.394 Uiso 1 1 calc R U . . .
H86C H 0.6144 1.0955 0.8328 0.394 Uiso 1 1 calc R U . . .
C87 C 0.7058(13) 1.2314(14) 0.7648(10) 0.222(11) Uiso 1 1 d D . . . .
H87A H 0.7119 1.2434 0.7225 0.332 Uiso 1 1 calc R U . . .
H87B H 0.7481 1.1835 0.7760 0.332 Uiso 1 1 calc R U . . .
H87C H 0.7193 1.2828 0.7830 0.332 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C81 C80 1.389(15) . ?
C81 C83 1.392(15) . ?
O5 C14 1.232(12) . ?
O5 Eu2 2.427(7) 1_655 ?
O4 C14 1.341(14) . ?
O4 Eu1 2.236(9) 1_655 ?
C14 C13 1.424(16) . ?
C13 C11 1.371(14) . ?
C13 C12 1.413(16) . ?
C12 C10 1.363(16) . ?
C11 C9 1.374(16) . ?
C10 C8 1.426(17) . ?
C9 C8 1.358(17) . ?
O29 C84 1.250(12) . ?
O29 Eu4 2.413(9) 2_587 ?
O29 Eu3 2.712(8) 2_587 ?
O30 C84 1.301(14) . ?
O30 Eu3 2.420(7) 2_587 ?
C84 C83 1.504(14) . ?
C84 Eu3 2.940(12) 2_587 ?
C83 C82 1.363(16) . ?
C82 C79 1.418(17) . ?
C79 C78 1.37(2) . ?
O10 C28 1.237(12) . ?
O10 Eu2 2.480(7) 2_577 ?
O9 C28 1.365(12) . ?
O9 Eu3 2.373(7) 2_577 ?
O9 Eu2 2.667(7) 2_577 ?
C28 C27 1.491(13) . ?
C28 Eu2 2.976(11) 2_577 ?
C27 C26 1.389(14) . ?
C27 C25 1.408(15) . ?
C25 C23 1.347(13) . ?
C26 C24 1.349(13) . ?
C24 C22 1.375(16) . ?
C23 C22 1.381(15) . ?
O24 C70 1.299(12) . ?
O24 Eu3 2.361(7) 2_677 ?
O25 C70 1.234(13) . ?
O25 Eu2 2.354(9) 2_677 ?
C70 C69 1.415(15) . ?
C69 C67 1.302(14) . ?
C69 C68 1.441(14) . ?
C68 C66 1.330(16) . ?
O20 C56 1.261(12) . ?
O20 Eu3 2.383(7) 2_676 ?
O20 Eu4 2.615(7) 2_676 ?
O19 C56 1.250(13) . ?
O19 Eu4 2.471(7) 2_676 ?
C56 C55 1.511(14) . ?
C56 Eu4 2.866(11) 2_676 ?
C55 C54 1.382(14) . ?
C55 C53 1.390(14) . ?
C53 C51 1.381(15) . ?
C66 C64 1.366(16) . ?
O15 C42 1.311(12) . ?
O15 Eu4 2.384(7) 2_676 ?
O15 Eu1 2.719(7) 2_666 ?
O14 C42 1.242(13) . ?
O14 Eu1 2.420(8) 2_666 ?
C42 C41 1.453(16) . ?
C42 Eu1 2.937(12) 2_666 ?
Eu2 O25 2.354(9) 2_677 ?
Eu2 O12 2.379(7) . ?
Eu2 O7 2.397(8) . ?
Eu2 O5 2.427(8) 1_455 ?
Eu2 O10 2.480(8) 2_577 ?
Eu2 O31 2.484(9) . ?
Eu2 O16 2.538(7) . ?
Eu2 O9 2.667(7) 2_577 ?
Eu2 O11 2.817(7) . ?
Eu2 C28 2.976(11) 2_577 ?
Eu4 O26 2.313(8) . ?
Eu4 O15 2.384(7) 2_676 ?
Eu4 O32 2.389(10) . ?
Eu4 O22 2.391(7) . ?
Eu4 O29 2.413(9) 2_587 ?
Eu4 O1 2.435(8) 1_565 ?
Eu4 O19 2.471(7) 2_676 ?
Eu4 O20 2.615(7) 2_676 ?
Eu4 C56 2.866(11) 2_676 ?
Eu4 Eu1 4.0550(10) 1_565 ?
Eu3 O24 2.361(7) 2_677 ?
Eu3 O9 2.373(7) 2_577 ?
Eu3 O20 2.383(7) 2_676 ?
Eu3 O30 2.420(7) 2_587 ?
Eu3 O21 2.476(7) . ?
Eu3 O16 2.488(7) . ?
Eu3 O17 2.526(8) . ?
Eu3 O22 2.592(7) . ?
Eu3 O29 2.712(8) 2_587 ?
Eu3 C84 2.940(12) 2_587 ?
Eu1 O4 2.236(9) 1_455 ?
Eu1 O6 2.301(7) . ?
Eu1 O11 2.342(7) . ?
Eu1 O27 2.343(8) 1_545 ?
Eu1 O14 2.420(8) 2_666 ?
Eu1 O2 2.461(9) . ?
Eu1 O1 2.625(7) . ?
Eu1 O15 2.719(7) 2_666 ?
Eu1 C42 2.937(12) 2_666 ?
Eu1 Eu4 4.0551(10) 1_545 ?
C15 O6 1.177(14) . ?
C15 O7 1.281(14) . ?
C15 C16 1.518(16) . ?
C30 C31 1.384(15) . ?
C30 C32 1.408(15) . ?
C30 C29 1.507(14) . ?
C43 O16 1.218(12) . ?
C43 O17 1.297(11) . ?
C43 C44 1.477(14) . ?
C44 C45 1.358(14) . ?
C44 C46 1.370(15) . ?
C58 C59 1.384(13) . ?
C58 C60 1.399(14) . ?
C58 C57 1.440(16) . ?
C46 C48 1.378(15) . ?
C18 C20 1.337(16) . ?
C18 C16 1.391(14) . ?
C29 O11 1.263(12) . ?
C29 O12 1.271(13) . ?
C63 C61 1.349(15) . ?
C63 O23 1.375(13) . ?
C63 C62 1.376(15) . ?
C62 C60 1.373(15) . ?
C48 C49 1.364(14) . ?
C59 C61 1.355(15) . ?
C36 C38 1.338(14) . ?
C36 O13 1.359(14) . ?
C36 C37 1.370(16) . ?
C49 O18 1.351(13) . ?
C49 C47 1.384(16) . ?
C41 C40 1.391(15) . ?
C41 C39 1.401(13) . ?
C20 C21 1.318(16) . ?
C4 C2 1.386(15) . ?
C4 C6 1.414(14) . ?
C31 C33 1.382(14) . ?
C1 O2 1.235(15) . ?
C1 O1 1.280(13) . ?
C1 C2 1.527(16) . ?
O27 C71 1.266(13) . ?
O27 Eu1 2.343(8) 1_565 ?
C45 C47 1.410(15) . ?
C39 C37 1.382(15) . ?
C38 C40 1.392(16) . ?
C50 C52 1.336(15) . ?
C50 C51 1.371(16) . ?
C50 O18 1.399(13) . ?
C52 C54 1.414(14) . ?
C32 C34 1.409(14) . ?
C16 C17 1.379(16) . ?
C35 O13 1.367(13) . ?
C35 C34 1.377(16) . ?
C35 C33 1.391(16) . ?
C3 C2 1.330(15) . ?
C3 C5 1.366(14) . ?
C17 C19 1.369(17) . ?
C21 O8 1.408(14) . ?
C21 C19 1.413(16) . ?
C64 C65 1.379(14) . ?
C64 O23 1.391(13) . ?
O22 C57 1.299(12) . ?
O21 C57 1.300(13) . ?
O26 C71 1.197(13) . ?
O8 C22 1.367(11) . ?
O1 Eu4 2.435(8) 1_545 ?
C71 C72 1.459(16) . ?
C72 C74 1.325(15) . ?
C72 C73 1.365(16) . ?
C67 C65 1.360(14) . ?
C5 C7 1.348(15) . ?
C7 O3 1.392(12) . ?
C7 C6 1.394(15) . ?
C74 C76 1.376(17) . ?
O3 C8 1.403(14) . ?
C77 C76 1.356(16) . ?
C77 C75 1.365(15) . ?
C77 O28 1.369(14) . ?
C75 C73 1.322(17) . ?
O28 C78 1.371(15) . ?
C78 C80 1.34(2) . ?
O32 C85 1.169(17) . ?
C85 N1 1.39(2) . ?
N1 C86 1.410(16) . ?
N1 C87 1.454(15) . ?

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
C80 C81 C83 120.5(13) . . ?
C14 O5 Eu2 138.4(9) . 1_655 ?
C14 O4 Eu1 142.9(8) . 1_655 ?
O5 C14 O4 124.5(13) . . ?
O5 C14 C13 121.7(13) . . ?
O4 C14 C13 113.8(11) . . ?
C11 C13 C12 120.7(12) . . ?
C11 C13 C14 121.2(13) . . ?
C12 C13 C14 117.9(12) . . ?
C10 C12 C13 120.1(13) . . ?
C13 C11 C9 118.7(13) . . ?
C12 C10 C8 118.6(13) . . ?
C8 C9 C11 122.1(13) . . ?
C84 O29 Eu4 168.8(9) . 2_587 ?
C84 O29 Eu3 87.7(7) . 2_587 ?
Eu4 O29 Eu3 97.3(3) 2_587 2_587 ?
C84 O30 Eu3 100.0(7) . 2_587 ?
O29 C84 O30 119.4(11) . . ?
O29 C84 C83 123.9(13) . . ?
O30 C84 C83 116.6(11) . . ?
O29 C84 Eu3 67.2(6) . 2_587 ?
O30 C84 Eu3 54.2(6) . 2_587 ?
C83 C84 Eu3 160.0(8) . 2_587 ?
C82 C83 C81 120.5(11) . . ?
C82 C83 C84 118.8(12) . . ?
C81 C83 C84 120.7(12) . . ?
C83 C82 C79 118.3(14) . . ?
C78 C79 C82 119.6(17) . . ?
C28 O10 Eu2 101.0(7) . 2_577 ?
C28 O9 Eu3 150.3(7) . 2_577 ?
C28 O9 Eu2 89.1(6) . 2_577 ?
Eu3 O9 Eu2 107.2(2) 2_577 2_577 ?
O10 C28 O9 117.9(10) . . ?
O10 C28 C27 124.6(10) . . ?
O9 C28 C27 117.4(10) . . ?
O10 C28 Eu2 54.9(6) . 2_577 ?
O9 C28 Eu2 63.7(5) . 2_577 ?
C27 C28 Eu2 170.8(8) . 2_577 ?
C26 C27 C25 119.5(10) . . ?
C26 C27 C28 118.0(11) . . ?
C25 C27 C28 122.5(11) . . ?
C23 C25 C27 119.1(12) . . ?
C24 C26 C27 120.9(11) . . ?
C26 C24 C22 118.8(12) . . ?
C25 C23 C22 120.1(12) . . ?
C70 O24 Eu3 138.6(8) . 2_677 ?
C70 O25 Eu2 148.1(8) . 2_677 ?
O25 C70 O24 116.3(12) . . ?
O25 C70 C69 125.9(11) . . ?
O24 C70 C69 117.8(11) . . ?
C67 C69 C70 126.4(11) . . ?
C67 C69 C68 117.7(11) . . ?
C70 C69 C68 115.6(11) . . ?
C66 C68 C69 119.4(12) . . ?
C56 O20 Eu3 167.0(8) . 2_676 ?
C56 O20 Eu4 88.1(7) . 2_676 ?
Eu3 O20 Eu4 100.8(2) 2_676 2_676 ?
C56 O19 Eu4 95.1(7) . 2_676 ?
O19 C56 O20 120.5(10) . . ?
O19 C56 C55 120.1(11) . . ?
O20 C56 C55 119.3(11) . . ?
O19 C56 Eu4 59.2(6) . 2_676 ?
O20 C56 Eu4 65.8(6) . 2_676 ?
C55 C56 Eu4 155.1(9) . 2_676 ?
C54 C55 C53 121.1(10) . . ?
C54 C55 C56 118.8(10) . . ?
C53 C55 C56 119.8(11) . . ?
C51 C53 C55 117.0(12) . . ?
C68 C66 C64 119.5(12) . . ?
C42 O15 Eu4 126.7(7) . 2_676 ?
C42 O15 Eu1 86.1(6) . 2_666 ?
Eu4 O15 Eu1 105.0(3) 2_676 2_666 ?
C42 O14 Eu1 101.7(7) . 2_666 ?
O14 C42 O15 121.3(11) . . ?
O14 C42 C41 121.4(11) . . ?
O15 C42 C41 117.3(11) . . ?
O14 C42 Eu1 53.8(6) . 2_666 ?
O15 C42 Eu1 67.5(6) . 2_666 ?
C41 C42 Eu1 175.2(9) . 2_666 ?
O25 Eu2 O12 84.4(3) 2_677 . ?
O25 Eu2 O7 72.0(3) 2_677 . ?
O12 Eu2 O7 125.3(3) . . ?
O25 Eu2 O5 139.8(2) 2_677 1_455 ?
O12 Eu2 O5 80.3(3) . 1_455 ?
O7 Eu2 O5 87.1(3) . 1_455 ?
O25 Eu2 O10 128.5(3) 2_677 2_577 ?
O12 Eu2 O10 146.5(3) . 2_577 ?
O7 Eu2 O10 77.9(3) . 2_577 ?
O5 Eu2 O10 76.9(2) 1_455 2_577 ?
O25 Eu2 O31 140.0(2) 2_677 . ?
O12 Eu2 O31 78.2(3) . . ?
O7 Eu2 O31 146.1(3) . . ?
O5 Eu2 O31 72.1(3) 1_455 . ?
O10 Eu2 O31 71.6(3) 2_577 . ?
O25 Eu2 O16 69.2(2) 2_677 . ?
O12 Eu2 O16 80.5(2) . . ?
O7 Eu2 O16 130.1(3) . . ?
O5 Eu2 O16 142.5(3) 1_455 . ?
O10 Eu2 O16 103.4(2) 2_577 . ?
O31 Eu2 O16 72.6(2) . . ?
O25 Eu2 O9 81.7(3) 2_677 2_577 ?
O12 Eu2 O9 147.4(2) . 2_577 ?
O7 Eu2 O9 77.6(2) . 2_577 ?
O5 Eu2 O9 127.7(2) 1_455 2_577 ?
O10 Eu2 O9 51.2(2) 2_577 2_577 ?
O31 Eu2 O9 94.1(3) . 2_577 ?
O16 Eu2 O9 67.0(2) . 2_577 ?
O25 Eu2 O11 65.2(2) 2_677 . ?
O12 Eu2 O11 49.8(2) . . ?
O7 Eu2 O11 75.5(2) . . ?
O5 Eu2 O11 76.6(2) 1_455 . ?
O10 Eu2 O11 143.0(2) 2_577 . ?
O31 Eu2 O11 122.7(3) . . ?
O16 Eu2 O11 113.4(2) . . ?
O9 Eu2 O11 142.3(2) 2_577 . ?
O25 Eu2 C28 105.9(3) 2_677 2_577 ?
O12 Eu2 C28 160.4(3) . 2_577 ?
O7 Eu2 C28 74.2(3) . 2_577 ?
O5 Eu2 C28 100.5(3) 1_455 2_577 ?
O10 Eu2 C28 24.1(3) 2_577 2_577 ?
O31 Eu2 C28 83.5(3) . 2_577 ?
O16 Eu2 C28 87.6(3) . 2_577 ?
O9 Eu2 C28 27.3(2) 2_577 2_577 ?
O11 Eu2 C28 149.6(3) . 2_577 ?
O26 Eu4 O15 102.9(3) . 2_676 ?
O26 Eu4 O32 85.6(4) . . ?
O15 Eu4 O32 142.7(3) 2_676 . ?
O26 Eu4 O22 78.2(3) . . ?
O15 Eu4 O22 143.6(3) 2_676 . ?
O32 Eu4 O22 73.5(3) . . ?
O26 Eu4 O29 91.9(4) . 2_587 ?
O15 Eu4 O29 74.1(3) 2_676 2_587 ?
O32 Eu4 O29 142.6(3) . 2_587 ?
O22 Eu4 O29 69.5(2) . 2_587 ?
O26 Eu4 O1 80.7(3) . 1_565 ?
O15 Eu4 O1 67.3(3) 2_676 1_565 ?
O32 Eu4 O1 78.7(3) . 1_565 ?
O22 Eu4 O1 146.1(3) . 1_565 ?
O29 Eu4 O1 137.7(3) 2_587 1_565 ?
O26 Eu4 O19 155.0(4) . 2_676 ?
O15 Eu4 O19 87.1(3) 2_676 2_676 ?
O32 Eu4 O19 73.1(3) . 2_676 ?
O22 Eu4 O19 107.3(2) . 2_676 ?
O29 Eu4 O19 113.0(3) 2_587 2_676 ?
O1 Eu4 O19 82.2(3) 1_565 2_676 ?
O26 Eu4 O20 143.3(3) . 2_676 ?
O15 Eu4 O20 104.2(2) 2_676 2_676 ?
O32 Eu4 O20 87.6(3) . 2_676 ?
O22 Eu4 O20 65.4(2) . 2_676 ?
O29 Eu4 O20 72.5(3) 2_587 2_676 ?
O1 Eu4 O20 132.8(2) 1_565 2_676 ?
O19 Eu4 O20 50.7(2) 2_676 2_676 ?
O26 Eu4 C56 155.6(3) . 2_676 ?
O15 Eu4 C56 101.4(3) 2_676 2_676 ?
O32 Eu4 C56 73.9(4) . 2_676 ?
O22 Eu4 C56 83.3(3) . 2_676 ?
O29 Eu4 C56 96.4(3) 2_587 2_676 ?
O1 Eu4 C56 107.4(3) 1_565 2_676 ?
O19 Eu4 C56 25.7(3) 2_676 2_676 ?
O20 Eu4 C56 26.1(3) 2_676 2_676 ?
O26 Eu4 Eu1 71.4(2) . 1_565 ?
O15 Eu4 Eu1 40.35(18) 2_676 1_565 ?
O32 Eu4 Eu1 114.5(3) . 1_565 ?
O22 Eu4 Eu1 147.44(16) . 1_565 ?
O29 Eu4 Eu1 99.77(18) 2_587 1_565 ?
O1 Eu4 Eu1 38.37(17) 1_565 1_565 ?
O19 Eu4 Eu1 105.17(18) 2_676 1_565 ?
O20 Eu4 Eu1 142.68(17) 2_676 1_565 ?
C56 Eu4 Eu1 129.1(3) 2_676 1_565 ?
O24 Eu3 O9 82.5(3) 2_677 2_577 ?
O24 Eu3 O20 87.5(3) 2_677 2_676 ?
O9 Eu3 O20 156.9(2) 2_577 2_676 ?
O24 Eu3 O30 152.0(3) 2_677 2_587 ?
O9 Eu3 O30 82.3(3) 2_577 2_587 ?
O20 Eu3 O30 114.4(3) 2_676 2_587 ?
O24 Eu3 O21 77.5(2) 2_677 . ?
O9 Eu3 O21 81.2(3) 2_577 . ?
O20 Eu3 O21 116.9(3) 2_676 . ?
O30 Eu3 O21 77.1(3) 2_587 . ?
O24 Eu3 O16 80.1(2) 2_677 . ?
O9 Eu3 O16 72.5(2) 2_577 . ?
O20 Eu3 O16 85.3(2) 2_676 . ?
O30 Eu3 O16 117.1(3) 2_587 . ?
O21 Eu3 O16 147.3(2) . . ?
O24 Eu3 O17 129.4(2) 2_677 . ?
O9 Eu3 O17 93.7(3) 2_577 . ?
O20 Eu3 O17 76.6(3) 2_676 . ?
O30 Eu3 O17 75.0(3) 2_587 . ?
O21 Eu3 O17 152.1(2) . . ?
O16 Eu3 O17 51.3(2) . . ?
O24 Eu3 O22 69.1(2) 2_677 . ?
O9 Eu3 O22 128.2(2) 2_577 . ?
O20 Eu3 O22 65.8(2) 2_676 . ?
O30 Eu3 O22 103.0(3) 2_587 . ?
O21 Eu3 O22 51.5(2) . . ?
O16 Eu3 O22 137.9(2) . . ?
O17 Eu3 O22 137.8(2) . . ?
O24 Eu3 O29 131.2(3) 2_677 2_587 ?
O9 Eu3 O29 130.2(2) 2_577 2_587 ?
O20 Eu3 O29 71.2(2) 2_676 2_587 ?
O30 Eu3 O29 50.4(3) 2_587 2_587 ?
O21 Eu3 O29 74.5(2) . 2_587 ?
O16 Eu3 O29 137.8(2) . 2_587 ?
O17 Eu3 O29 88.7(3) . 2_587 ?
O22 Eu3 O29 62.1(2) . 2_587 ?
O24 Eu3 C84 144.9(3) 2_677 2_587 ?
O9 Eu3 C84 105.6(3) 2_577 2_587 ?
O20 Eu3 C84 94.5(3) 2_676 2_587 ?
O30 Eu3 C84 25.8(3) 2_587 2_587 ?
O21 Eu3 C84 70.4(3) . 2_587 ?
O16 Eu3 C84 135.0(3) . 2_587 ?
O17 Eu3 C84 84.8(3) . 2_587 ?
O22 Eu3 C84 79.8(3) . 2_587 ?
O29 Eu3 C84 25.1(3) 2_587 2_587 ?
O4 Eu1 O6 93.1(3) 1_455 . ?
O4 Eu1 O11 85.4(3) 1_455 . ?
O6 Eu1 O11 79.0(3) . . ?
O4 Eu1 O27 89.2(3) 1_455 1_545 ?
O6 Eu1 O27 78.7(3) . 1_545 ?
O11 Eu1 O27 156.8(3) . 1_545 ?
O4 Eu1 O14 83.2(3) 1_455 2_666 ?
O6 Eu1 O14 153.8(3) . 2_666 ?
O11 Eu1 O14 74.9(2) . 2_666 ?
O27 Eu1 O14 127.0(3) 1_545 2_666 ?
O4 Eu1 O2 172.5(3) 1_455 . ?
O6 Eu1 O2 83.7(3) . . ?
O11 Eu1 O2 87.2(3) . . ?
O27 Eu1 O2 96.8(3) 1_545 . ?
O14 Eu1 O2 96.6(3) 2_666 . ?
O4 Eu1 O1 135.9(3) 1_455 . ?
O6 Eu1 O1 123.5(3) . . ?
O11 Eu1 O1 122.1(3) . . ?
O27 Eu1 O1 76.5(3) 1_545 . ?
O14 Eu1 O1 73.5(3) 2_666 . ?
O2 Eu1 O1 50.6(3) . . ?
O4 Eu1 O15 76.2(3) 1_455 2_666 ?
O6 Eu1 O15 152.8(3) . 2_666 ?
O11 Eu1 O15 123.9(2) . 2_666 ?
O27 Eu1 O15 76.3(3) 1_545 2_666 ?
O14 Eu1 O15 50.9(2) 2_666 2_666 ?
O2 Eu1 O15 109.5(2) . 2_666 ?
O1 Eu1 O15 59.9(2) . 2_666 ?
O4 Eu1 C42 78.9(3) 1_455 2_666 ?
O6 Eu1 C42 171.8(3) . 2_666 ?
O11 Eu1 C42 98.5(3) . 2_666 ?
O27 Eu1 C42 102.6(3) 1_545 2_666 ?
O14 Eu1 C42 24.5(3) 2_666 2_666 ?
O2 Eu1 C42 104.0(3) . 2_666 ?
O1 Eu1 C42 64.4(3) . 2_666 ?
O15 Eu1 C42 26.5(2) 2_666 2_666 ?
O4 Eu1 Eu4 103.2(2) 1_455 1_545 ?
O6 Eu1 Eu4 130.4(2) . 1_545 ?
O11 Eu1 Eu4 147.71(16) . 1_545 ?
O27 Eu1 Eu4 55.5(2) 1_545 1_545 ?
O14 Eu1 Eu4 75.38(19) 2_666 1_545 ?
O2 Eu1 Eu4 83.98(19) . 1_545 ?
O1 Eu1 Eu4 35.15(18) . 1_545 ?
O15 Eu1 Eu4 34.60(16) 2_666 1_545 ?
C42 Eu1 Eu4 54.2(2) 2_666 1_545 ?
O6 C15 O7 124.8(14) . . ?
O6 C15 C16 122.1(13) . . ?
O7 C15 C16 113.0(13) . . ?
C31 C30 C32 116.9(11) . . ?
C31 C30 C29 122.6(11) . . ?
C32 C30 C29 120.4(12) . . ?
O16 C43 O17 119.2(10) . . ?
O16 C43 C44 121.9(10) . . ?
O17 C43 C44 118.9(11) . . ?
C45 C44 C46 117.1(11) . . ?
C45 C44 C43 118.3(12) . . ?
C46 C44 C43 124.7(10) . . ?
C59 C58 C60 120.4(11) . . ?
C59 C58 C57 120.5(12) . . ?
C60 C58 C57 119.1(11) . . ?
C44 C46 C48 123.4(11) . . ?
C20 C18 C16 122.3(13) . . ?
O11 C29 O12 122.8(10) . . ?
O11 C29 C30 118.8(11) . . ?
O12 C29 C30 118.4(11) . . ?
C61 C63 O23 119.3(12) . . ?
C61 C63 C62 121.8(12) . . ?
O23 C63 C62 118.9(13) . . ?
C60 C62 C63 116.5(12) . . ?
C62 C60 C58 121.5(11) . . ?
C49 C48 C46 119.2(13) . . ?
C61 C59 C58 116.8(12) . . ?
C38 C36 O13 117.2(12) . . ?
C38 C36 C37 120.1(12) . . ?
O13 C36 C37 122.5(11) . . ?
O18 C49 C48 117.6(12) . . ?
O18 C49 C47 122.9(11) . . ?
C48 C49 C47 119.4(11) . . ?
C40 C41 C39 116.0(11) . . ?
C40 C41 C42 122.8(11) . . ?
C39 C41 C42 121.1(11) . . ?
C21 C20 C18 119.7(12) . . ?
C2 C4 C6 120.6(12) . . ?
C33 C31 C30 122.1(12) . . ?
O2 C1 O1 119.9(13) . . ?
O2 C1 C2 124.4(11) . . ?
O1 C1 C2 113.9(12) . . ?
C71 O27 Eu1 143.4(9) . 1_565 ?
C44 C45 C47 121.4(12) . . ?
C37 C39 C41 122.0(12) . . ?
C36 C38 C40 121.2(12) . . ?
C41 C40 C38 120.9(11) . . ?
C52 C50 C51 120.0(12) . . ?
C52 C50 O18 118.7(13) . . ?
C51 C50 O18 121.3(12) . . ?
C50 C52 C54 120.2(12) . . ?
C63 C61 C59 123.1(11) . . ?
C30 C32 C34 121.6(12) . . ?
C17 C16 C18 117.5(12) . . ?
C17 C16 C15 117.2(12) . . ?
C18 C16 C15 125.3(13) . . ?
O13 C35 C34 120.7(12) . . ?
O13 C35 C33 119.1(13) . . ?
C34 C35 C33 120.2(13) . . ?
C2 C3 C5 122.7(13) . . ?
C19 C17 C16 121.0(13) . . ?
C20 C21 O8 121.7(13) . . ?
C20 C21 C19 121.8(13) . . ?
O8 C21 C19 116.1(13) . . ?
C49 C47 C45 119.3(11) . . ?
C3 C2 C4 118.8(12) . . ?
C3 C2 C1 126.0(13) . . ?
C4 C2 C1 114.8(12) . . ?
C36 C37 C39 119.5(11) . . ?
C31 C33 C35 120.1(13) . . ?
C66 C64 C65 122.1(12) . . ?
C66 C64 O23 116.7(11) . . ?
C65 C64 O23 121.1(12) . . ?
C17 C19 C21 117.6(13) . . ?
C50 C51 C53 122.7(12) . . ?
C43 O16 Eu3 95.2(6) . . ?
C43 O16 Eu2 133.5(8) . . ?
Eu3 O16 Eu2 107.8(2) . . ?
C29 O11 Eu1 144.7(7) . . ?
C29 O11 Eu2 82.4(6) . . ?
Eu1 O11 Eu2 119.3(3) . . ?
C43 O17 Eu3 91.4(7) . . ?
C57 O22 Eu4 135.4(7) . . ?
C57 O22 Eu3 93.1(7) . . ?
Eu4 O22 Eu3 101.2(3) . . ?
C57 O21 Eu3 98.5(7) . . ?
C15 O6 Eu1 137.9(9) . . ?
C29 O12 Eu2 102.5(7) . . ?
C15 O7 Eu2 136.6(8) . . ?
C71 O26 Eu4 128.3(9) . . ?
O22 C57 O21 115.9(12) . . ?
O22 C57 C58 123.9(12) . . ?
O21 C57 C58 120.0(11) . . ?
C63 O23 C64 123.3(9) . . ?
C36 O13 C35 116.5(10) . . ?
C22 O8 C21 118.3(10) . . ?
C49 O18 C50 120.0(10) . . ?
C1 O1 Eu4 162.9(9) . 1_545 ?
C1 O1 Eu1 88.0(8) . . ?
Eu4 O1 Eu1 106.5(3) 1_545 . ?
O26 C71 O27 119.9(13) . . ?
O26 C71 C72 123.9(12) . . ?
O27 C71 C72 115.6(12) . . ?
C74 C72 C73 117.0(12) . . ?
C74 C72 C71 125.7(13) . . ?
C73 C72 C71 117.0(11) . . ?
C1 O2 Eu1 96.7(8) . . ?
C69 C67 C65 124.7(11) . . ?
C67 C65 C64 116.1(12) . . ?
C7 C5 C3 119.4(13) . . ?
C5 C7 O3 116.3(12) . . ?
C5 C7 C6 121.4(12) . . ?
O3 C7 C6 122.3(11) . . ?
C55 C54 C52 119.0(11) . . ?
O8 C22 C24 115.0(11) . . ?
O8 C22 C23 123.5(11) . . ?
C24 C22 C23 121.5(10) . . ?
C7 C6 C4 116.7(12) . . ?
C72 C74 C76 123.6(13) . . ?
C7 O3 C8 116.5(10) . . ?
C9 C8 O3 121.4(14) . . ?
C9 C8 C10 119.7(13) . . ?
O3 C8 C10 118.9(14) . . ?
C76 C77 C75 118.9(12) . . ?
C76 C77 O28 123.1(11) . . ?
C75 C77 O28 116.9(13) . . ?
C73 C75 C77 120.9(14) . . ?
C35 C34 C32 118.9(12) . . ?
C75 C73 C72 121.4(12) . . ?
C77 O28 C78 117.5(12) . . ?
C80 C78 O28 117.6(18) . . ?
C80 C78 C79 122.2(15) . . ?
O28 C78 C79 119.9(17) . . ?
C78 C80 C81 118.9(15) . . ?
C85 O32 Eu4 137.0(13) . . ?
C77 C76 C74 117.3(12) . . ?
O32 C85 N1 124(2) . . ?
C85 N1 C86 126(2) . . ?
C85 N1 C87 112(2) . . ?
C86 N1 C87 121(2) . . ?

_refine_diff_density_max         2.197
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.154


# SQUEEZE RESULTS (Version =  30715)
# 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 0.008 -0.019 1090 198 ' '
2 0.500 0.500 0.000 220 56 ' '
3 0.423 0.972 0.995 9 0 ' '
4 0.445 0.888 0.084 7 0 ' '
5 0.555 0.111 0.917 7 0 ' '
6 0.577 0.027 0.006 9 0 ' '
_platon_squeeze_void_probe_radius 1.20
_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_4
_audit_block_doi                 10.5517/cc1j7h3c
_database_code_depnum_ccdc_archive 'CCDC 1407372'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H57 Gd4 N O32'
_chemical_formula_sum            'C87 H57 Gd4 N O32'
_chemical_formula_weight         2257.34

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.626(7)
_cell_length_b                   15.297(7)
_cell_length_c                   23.009(10)
_cell_angle_alpha                84.817(6)
_cell_angle_beta                 83.605(6)
_cell_angle_gamma                86.488(6)
_cell_volume                     5088(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8203
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.75

_exptl_crystal_description       Columnar
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    2.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49246
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18440
_reflns_number_gt                11851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'SIMU 0.01 0.02 N1 C85'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+3.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18364
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18242(2) -0.12923(2) 0.71779(2) 0.04004(10) Uani 1 1 d . . . . .
Gd2 Gd 0.20964(2) 0.11946(2) 0.75979(2) 0.03869(10) Uani 1 1 d . . . . .
Gd3 Gd 0.32985(3) 0.33278(2) 0.77277(2) 0.04398(11) Uani 1 1 d . . . . .
Gd4 Gd 0.29343(3) 0.59771(2) 0.76450(2) 0.04373(10) Uani 1 1 d . . . . .
O6 O 0.2407(3) 0.0202(3) 0.67999(19) 0.0467(12) Uani 1 1 d . . . . .
C15 C 0.2132(5) 0.0776(5) 0.6407(3) 0.0460(18) Uani 1 1 d . . . . .
C16 C 0.2435(5) 0.0649(4) 0.5779(3) 0.0423(18) Uani 1 1 d . . . . .
C17 C 0.3206(5) 0.0113(4) 0.5631(3) 0.0481(18) Uani 1 1 d . . . . .
H17 H 0.3521 -0.0178 0.5927 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1957(5) 0.1061(4) 0.5336(3) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.1437 0.1422 0.5431 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3020(6) 0.0406(5) 0.4616(3) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.3516(5) 0.0002(4) 0.5050(3) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.4051 -0.0339 0.4954 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2240(5) 0.0942(4) 0.4757(3) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.1912 0.1219 0.4463 0.074 Uiso 1 1 calc R U . . .
O8 O 0.3272(4) 0.0326(3) 0.4023(2) 0.0780(18) Uani 1 1 d . . . . .
O21 O 0.2603(3) 0.4508(3) 0.71409(19) 0.0509(13) Uani 1 1 d . . . . .
O22 O 0.3255(4) 0.5653(3) 0.6636(2) 0.0732(17) Uani 1 1 d . . . . .
O23 O 0.3098(4) 0.3059(4) 0.4626(2) 0.0772(17) Uani 1 1 d . . . . .
C58 C 0.2972(5) 0.4435(4) 0.6114(3) 0.0499(19) Uani 1 1 d . . . . .
C57 C 0.2927(5) 0.4902(5) 0.6652(3) 0.057(2) Uani 1 1 d . . . . .
C59 C 0.2437(5) 0.3726(5) 0.6088(3) 0.061(2) Uani 1 1 d . . . . .
H59 H 0.2035 0.3551 0.6414 0.074 Uiso 1 1 calc R U . . .
C63 C 0.3077(5) 0.3522(5) 0.5119(3) 0.055(2) Uani 1 1 d . . . . .
C61 C 0.2480(6) 0.3277(5) 0.5599(3) 0.067(2) Uani 1 1 d . . . . .
H61 H 0.2106 0.2808 0.5591 0.080 Uiso 1 1 calc R U . . .
C60 C 0.3549(5) 0.4694(4) 0.5618(3) 0.062(2) Uani 1 1 d . . . . .
H60 H 0.3900 0.5181 0.5618 0.074 Uiso 1 1 calc R U . . .
C62 C 0.3609(6) 0.4235(5) 0.5121(3) 0.067(2) Uani 1 1 d . . . . .
H62 H 0.4006 0.4407 0.4792 0.081 Uiso 1 1 calc R U . . .
C71 C 0.4760(6) 0.5174(5) 0.7624(3) 0.055(2) Uani 1 1 d . . . . .
C73 C 0.5811(5) 0.4569(5) 0.6813(3) 0.064(2) Uani 1 1 d . . . . .
H73 H 0.5307 0.4313 0.6698 0.077 Uiso 1 1 calc R U . . .
C74 C 0.6460(6) 0.5375(5) 0.7494(3) 0.064(2) Uani 1 1 d . . . . .
H74 H 0.6390 0.5680 0.7829 0.076 Uiso 1 1 calc R U . . .
C75 C 0.6652(5) 0.4508(5) 0.6480(3) 0.067(2) Uani 1 1 d . . . . .
H75 H 0.6720 0.4215 0.6140 0.080 Uiso 1 1 calc R U . . .
C77 C 0.7395(6) 0.4890(5) 0.6660(4) 0.067(2) Uani 1 1 d . . . . .
C72 C 0.5709(5) 0.5013(4) 0.7322(3) 0.056(2) Uani 1 1 d . . . . .
C76 C 0.7311(5) 0.5299(5) 0.7183(3) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.7823 0.5515 0.7317 0.079 Uiso 1 1 calc R U . . .
O26 O 0.4150(3) 0.4634(3) 0.7618(2) 0.0623(15) Uani 1 1 d . . . . .
O27 O 0.4556(3) 0.5898(3) 0.7852(2) 0.0580(13) Uani 1 1 d . . . . .
O28 O 0.8208(4) 0.4831(4) 0.6287(3) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.0221(3) -0.0974(3) 0.7582(2) 0.0632(15) Uani 1 1 d . . . . .
O2 O 0.1137(3) 0.0004(3) 0.78135(19) 0.0485(12) Uani 1 1 d . . . . .
O3 O -0.2638(3) 0.0865(4) 0.9417(2) 0.0741(17) Uani 1 1 d . . . . .
C1 C 0.0327(5) -0.0329(4) 0.7861(3) 0.0444(17) Uani 1 1 d . . . . .
C6 C -0.1007(6) 0.0882(5) 0.9075(3) 0.064(2) Uani 1 1 d . . . . .
H6 H -0.0897 0.1264 0.9349 0.077 Uiso 1 1 calc R U . . .
C2 C -0.0420(5) 0.0016(4) 0.8272(3) 0.0453(18) Uani 1 1 d . . . . .
C7 C -0.1879(5) 0.0604(5) 0.9060(3) 0.054(2) Uani 1 1 d . . . . .
C5 C -0.2039(5) 0.0017(5) 0.8647(3) 0.056(2) Uani 1 1 d . . . . .
H5 H -0.2626 -0.0179 0.8634 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0287(5) 0.0590(4) 0.8677(3) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.0299 0.0790 0.8686 0.067 Uiso 1 1 calc R U . . .
C3 C -0.1303(5) -0.0263(4) 0.8260(3) 0.054(2) Uani 1 1 d . . . . .
H3 H -0.1404 -0.0647 0.7986 0.065 Uiso 1 1 calc R U . . .
C8 C -0.2509(5) 0.1226(5) 0.9939(3) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.2483(5) 0.1663(4) 0.8735(3) 0.0423(17) Uani 1 1 d . . . . .
C30 C 0.2755(5) 0.1724(4) 0.9325(3) 0.0425(17) Uani 1 1 d . . . . .
C35 C 0.3222(6) 0.1840(5) 1.0445(3) 0.059(2) Uani 1 1 d . . . . .
C31 C 0.2081(5) 0.1688(4) 0.9813(3) 0.0503(19) Uani 1 1 d . . . . .
H31 H 0.1469 0.1619 0.9759 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3651(5) 0.1808(4) 0.9416(3) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.4100 0.1827 0.9096 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3914(6) 0.1866(5) 0.9977(3) 0.062(2) Uani 1 1 d . . . . .
H34 H 0.4527 0.1920 1.0035 0.075 Uiso 1 1 calc R U . . .
O12 O 0.3014(3) 0.1958(3) 0.8281(2) 0.0535(13) Uani 1 1 d . . . . .
O11 O 0.1759(3) 0.1303(3) 0.86589(18) 0.0472(12) Uani 1 1 d . . . . .
C33 C 0.2321(6) 0.1756(5) 1.0368(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.1873 0.1744 1.0689 0.073 Uiso 1 1 calc R U . . .
O17 O 0.2386(4) 0.5041(4) 0.8429(2) 0.0753(17) Uani 1 1 d . . . . .
O16 O 0.3014(5) 0.3736(3) 0.8677(2) 0.093(2) Uani 1 1 d . . . . .
C45 C 0.2735(7) 0.4013(5) 0.9856(3) 0.084(3) Uani 1 1 d . . . . .
H45 H 0.3092 0.3522 0.9740 0.100 Uiso 1 1 calc R U . . .
C44 C 0.2399(6) 0.4607(5) 0.9441(3) 0.060(2) Uani 1 1 d . . . . .
C43 C 0.2619(6) 0.4452(5) 0.8805(3) 0.059(2) Uani 1 1 d . . . . .
C46 C 0.1876(7) 0.5332(5) 0.9612(4) 0.088(3) Uani 1 1 d . . . . .
H46 H 0.1652 0.5742 0.9332 0.106 Uiso 1 1 calc R U . . .
O18 O 0.1866(6) 0.4925(5) 1.1215(3) 0.142(3) Uani 1 1 d . . . . .
C47 C 0.2549(7) 0.4134(5) 1.0449(4) 0.101(4) Uani 1 1 d . . . . .
H47 H 0.2781 0.3730 1.0729 0.121 Uiso 1 1 calc R U . . .
O7 O 0.1690(3) 0.1447(3) 0.65634(19) 0.0562(14) Uani 1 1 d . . . . .
O13 O 0.3412(4) 0.1968(4) 1.1011(2) 0.0820(19) Uani 1 1 d . . . . .
C37 C 0.4597(5) 0.0798(5) 1.1097(3) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.4353 0.0476 1.0832 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4205(5) 0.1609(5) 1.1224(3) 0.056(2) Uani 1 1 d . . . . .
C41 C 0.5712(5) 0.0926(4) 1.1780(3) 0.0419(17) Uani 1 1 d . . . . .
C40 C 0.5319(5) 0.1753(4) 1.1885(3) 0.057(2) Uani 1 1 d . . . . .
H40 H 0.5566 0.2083 1.2145 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5355(5) 0.0469(4) 1.1367(3) 0.0529(19) Uani 1 1 d . . . . .
H39 H 0.5635 -0.0069 1.1272 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6502(5) 0.0561(4) 1.2080(3) 0.0458(18) Uani 1 1 d . . . . .
O15 O 0.6825(3) 0.1039(3) 1.2425(2) 0.0597(14) Uani 1 1 d . . . . .
C38 C 0.4559(6) 0.2097(5) 1.1607(4) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.4296 0.2650 1.1681 0.086 Uiso 1 1 calc R U . . .
O14 O 0.6814(3) -0.0206(3) 1.2005(2) 0.0510(13) Uani 1 1 d . . . . .
C83 C 1.0314(5) 0.6193(5) 0.6792(3) 0.0511(19) Uani 1 1 d . . . . .
C82 C 1.0312(6) 0.5278(4) 0.6892(4) 0.065(2) Uani 1 1 d . . . . .
H82 H 1.0776 0.4971 0.7082 0.078 Uiso 1 1 calc R U . . .
C81 C 0.9644(6) 0.6634(5) 0.6474(4) 0.073(2) Uani 1 1 d . . . . .
H81 H 0.9665 0.7237 0.6380 0.087 Uiso 1 1 calc R U . . .
C80 C 0.9620(6) 0.4829(5) 0.6707(4) 0.069(2) Uani 1 1 d . . . . .
H80 H 0.9614 0.4220 0.6771 0.082 Uiso 1 1 calc R U . . .
C84 C 1.0975(5) 0.6682(5) 0.7048(3) 0.049(2) Uani 1 1 d . . . . .
O29 O 1.1484(4) 0.6254(3) 0.7418(2) 0.0645(15) Uani 1 1 d . . . . .
O30 O 1.1061(3) 0.7494(3) 0.6918(2) 0.0539(13) Uani 1 1 d . . . . .
C78 C 0.8939(6) 0.5300(6) 0.6426(4) 0.071(3) Uani 1 1 d . . . . .
C12 C -0.1933(5) 0.1136(4) 1.0867(3) 0.057(2) Uani 1 1 d . . . . .
H12 H -0.1591 0.0833 1.1146 0.069 Uiso 1 1 calc R U . . .
C10 C -0.2030(5) 0.0763(5) 1.0360(3) 0.059(2) Uani 1 1 d . . . . .
H10 H -0.1774 0.0203 1.0301 0.071 Uiso 1 1 calc R U . . .
C13 C -0.2339(5) 0.1960(4) 1.0971(3) 0.0502(19) Uani 1 1 d . . . . .
C11 C -0.2831(6) 0.2408(5) 1.0551(3) 0.067(2) Uani 1 1 d . . . . .
H11 H -0.3107 0.2960 1.0614 0.081 Uiso 1 1 calc R U . . .
C9 C -0.2916(6) 0.2038(6) 1.0036(3) 0.076(3) Uani 1 1 d . . . . .
H9 H -0.3250 0.2341 0.9753 0.091 Uiso 1 1 calc R U . . .
C64 C 0.3968(6) 0.2865(5) 0.4336(3) 0.061(2) Uani 1 1 d . . . . .
C65 C 0.4092(6) 0.3036(5) 0.3738(3) 0.060(2) Uani 1 1 d . . . . .
H65 H 0.3603 0.3272 0.3538 0.072 Uiso 1 1 calc R U . . .
C69 C 0.5655(6) 0.2482(4) 0.3724(3) 0.051(2) Uani 1 1 d . . . . .
C67 C 0.4930(6) 0.2863(4) 0.3436(3) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.5015 0.3001 0.3032 0.069 Uiso 1 1 calc R U . . .
C68 C 0.5498(6) 0.2276(5) 0.4332(3) 0.064(2) Uani 1 1 d . . . . .
H68 H 0.5970 0.2003 0.4534 0.077 Uiso 1 1 calc R U . . .
C66 C 0.4653(6) 0.2473(6) 0.4635(3) 0.077(3) Uani 1 1 d . . . . .
H66 H 0.4555 0.2339 0.5038 0.092 Uiso 1 1 calc R U . . .
C79 C 0.8960(6) 0.6190(6) 0.6301(4) 0.080(3) Uani 1 1 d . . . . .
H79 H 0.8507 0.6491 0.6097 0.096 Uiso 1 1 calc R U . . .
C14 C -0.2222(5) 0.2368(5) 1.1534(3) 0.051(2) Uani 1 1 d . . . . .
O5 O -0.2701(4) 0.3072(3) 1.16241(19) 0.0606(14) Uani 1 1 d . . . . .
O4 O -0.1689(4) 0.1990(3) 1.1877(2) 0.0608(14) Uani 1 1 d . . . . .
C70 C 0.6578(6) 0.2294(4) 0.3405(3) 0.0485(19) Uani 1 1 d . . . . .
O25 O 0.7122(4) 0.1717(3) 0.3632(2) 0.0573(14) Uani 1 1 d . . . . .
O24 O 0.6791(3) 0.2664(3) 0.28969(19) 0.0497(13) Uani 1 1 d . . . . .
C49 C 0.2018(7) 0.4859(6) 1.0616(4) 0.093(3) Uani 1 1 d . . . . .
C48 C 0.1683(8) 0.5452(6) 1.0202(4) 0.108(4) Uani 1 1 d . . . . .
H48 H 0.1322 0.5940 1.0317 0.130 Uiso 1 1 calc R U . . .
C50 C 0.1182(9) 0.5508(7) 1.1433(4) 0.095(4) Uani 1 1 d . . . . .
C54 C 0.0721(6) 0.6854(5) 1.1850(4) 0.086(3) Uani 1 1 d . . . . .
H54 H 0.0872 0.7391 1.1963 0.103 Uiso 1 1 calc R U . . .
C52 C 0.1405(7) 0.6290(6) 1.1596(4) 0.101(4) Uani 1 1 d . . . . .
H52 H 0.2013 0.6450 1.1537 0.121 Uiso 1 1 calc R U . . .
C51 C 0.0293(10) 0.5280(6) 1.1500(5) 0.118(4) Uani 1 1 d . . . . .
H51 H 0.0145 0.4751 1.1372 0.141 Uiso 1 1 calc R U . . .
C55 C -0.0174(5) 0.6611(4) 1.1932(3) 0.0502(19) Uani 1 1 d . . . . .
C56 C -0.0892(5) 0.7239(5) 1.2202(3) 0.0481(19) Uani 1 1 d . . . . .
C53 C -0.0406(6) 0.5832(5) 1.1760(4) 0.082(3) Uani 1 1 d . . . . .
H53 H -0.1014 0.5670 1.1813 0.098 Uiso 1 1 calc R U . . .
O20 O -0.0654(4) 0.7968(3) 1.2329(2) 0.0657(15) Uani 1 1 d . . . . .
O19 O -0.1727(4) 0.7063(4) 1.2285(2) 0.0822(19) Uani 1 1 d . . . . .
O32 O 0.4739(4) 0.2771(4) 0.8011(3) 0.095(2) Uani 1 1 d . . . . .
C85 C 0.5534(11) 0.2718(10) 0.7867(6) 0.163(5) Uani 1 1 d . U . . .
H85 H 0.5776 0.3264 0.7756 0.196 Uiso 1 1 calc R U . . .
N1 N 0.6167(8) 0.2069(8) 0.7825(5) 0.146(4) Uani 1 1 d . U . . .
C24 C 0.4719(6) -0.0060(5) 0.3535(3) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.4823 0.0534 0.3457 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3929(6) -0.0325(5) 0.3850(3) 0.059(2) Uani 1 1 d . . . . .
C23 C 0.3770(6) -0.1204(6) 0.3976(4) 0.079(3) Uani 1 1 d . . . . .
H23 H 0.3231 -0.1378 0.4198 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5235(5) -0.1569(5) 0.3444(3) 0.0495(19) Uani 1 1 d . . . . .
C26 C 0.5370(5) -0.0693(5) 0.3329(3) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.5909 -0.0515 0.3109 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4436(6) -0.1832(5) 0.3763(3) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.4335 -0.2427 0.3839 0.084 Uiso 1 1 calc R U . . .
C86 C 0.5971(14) 0.1202(10) 0.7919(8) 0.290(13) Uani 1 1 d . . . . .
H86A H 0.5323 0.1146 0.7906 0.435 Uiso 1 1 calc R U . . .
H86B H 0.6138 0.0972 0.8297 0.435 Uiso 1 1 calc R U . . .
H86C H 0.6312 0.0879 0.7620 0.435 Uiso 1 1 calc R U . . .
C28 C 0.5913(5) -0.2237(5) 0.3181(3) 0.0483(19) Uani 1 1 d . . . . .
O9 O 0.5708(3) -0.3030(3) 0.3189(2) 0.0645(15) Uani 1 1 d . . . . .
O10 O 0.6664(3) -0.1992(3) 0.28964(19) 0.0508(13) Uani 1 1 d . . . . .
O31 O 0.0982(4) -0.0751(3) 0.6341(2) 0.0749(16) Uani 1 1 d . . . . .
H31A H 0.0408 -0.0647 0.6322 0.090 Uiso 1 1 d R U . . .
H31B H 0.1260 -0.0317 0.6160 0.090 Uiso 1 1 d R U . . .
C87 C 0.7088(12) 0.2240(14) 0.7624(9) 0.327(15) Uani 1 1 d . . . . .
H87A H 0.7114 0.2818 0.7424 0.490 Uiso 1 1 calc R U . . .
H87B H 0.7334 0.1813 0.7358 0.490 Uiso 1 1 calc R U . . .
H87C H 0.7445 0.2205 0.7951 0.490 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.328(5) 2_557 ?
Gd1 O15 2.334(5) 2_657 ?
Gd1 O30 2.378(5) 1_445 ?
Gd1 O25 2.393(4) 2_656 ?
Gd1 O31 2.455(5) . ?
Gd1 O1 2.460(5) . ?
Gd1 O6 2.534(4) . ?
Gd1 O2 2.652(4) . ?
Gd1 O24 2.828(5) 2_656 ?
Gd1 C70 2.974(7) 2_656 ?
Gd2 O14 2.333(4) 2_657 ?
Gd2 O2 2.352(4) . ?
Gd2 O10 2.373(5) 2_656 ?
Gd2 O20 2.397(5) 2_567 ?
Gd2 O11 2.454(4) . ?
Gd2 O6 2.473(4) . ?
Gd2 O7 2.508(5) . ?
Gd2 O12 2.575(5) . ?
Gd2 O19 2.718(6) 2_567 ?
Gd2 C56 2.925(7) 2_567 ?
Gd3 O16 2.312(5) . ?
Gd3 O32 2.361(6) . ?
Gd3 O12 2.386(4) . ?
Gd3 O26 2.398(5) . ?
Gd3 O21 2.399(5) . ?
Gd3 O19 2.414(6) 2_567 ?
Gd3 O9 2.486(4) 2_656 ?
Gd3 O10 2.595(4) 2_656 ?
Gd3 C28 2.888(6) 2_656 ?
Gd4 O29 2.247(6) 1_455 ?
Gd4 O17 2.302(5) . ?
Gd4 O5 2.305(4) 2_567 ?
Gd4 O24 2.357(4) 2_666 ?
Gd4 O22 2.407(5) . ?
Gd4 O27 2.464(5) . ?
Gd4 O26 2.634(5) . ?
Gd4 O21 2.713(4) . ?
O6 C15 1.281(8) . ?
C15 O7 1.239(7) . ?
C15 C16 1.490(8) . ?
C16 C17 1.382(8) . ?
C16 C18 1.384(9) . ?
C17 C19 1.386(8) . ?
C18 C20 1.374(9) . ?
C21 C19 1.378(10) . ?
C21 O8 1.388(8) . ?
C21 C20 1.389(9) . ?
O8 C22 1.394(8) . ?
O21 C57 1.283(8) . ?
O22 C57 1.268(8) . ?
O23 C63 1.386(8) . ?
O23 C64 1.398(8) . ?
C58 C60 1.384(8) . ?
C58 C59 1.385(9) . ?
C58 C57 1.477(9) . ?
C59 C61 1.365(9) . ?
C63 C61 1.369(9) . ?
C63 C62 1.379(10) . ?
C60 C62 1.388(9) . ?
C71 O26 1.254(8) . ?
C71 O27 1.273(8) . ?
C71 C72 1.499(10) . ?
C73 C75 1.378(9) . ?
C73 C72 1.395(9) . ?
C74 C76 1.370(10) . ?
C74 C72 1.370(10) . ?
C75 C77 1.385(10) . ?
C77 O28 1.390(8) . ?
C77 C76 1.394(10) . ?
O28 C78 1.405(9) . ?
O1 C1 1.252(7) . ?
O2 C1 1.306(7) . ?
O3 C7 1.368(7) . ?
O3 C8 1.402(8) . ?
C1 C2 1.470(8) . ?
C6 C7 1.374(10) . ?
C6 C4 1.397(9) . ?
C2 C4 1.372(8) . ?
C2 C3 1.390(9) . ?
C7 C5 1.412(9) . ?
C5 C3 1.391(8) . ?
C8 C9 1.370(10) . ?
C8 C10 1.379(10) . ?
C29 O11 1.260(8) . ?
C29 O12 1.293(7) . ?
C29 C30 1.469(9) . ?
C30 C32 1.366(9) . ?
C30 C31 1.408(8) . ?
C35 C33 1.364(10) . ?
C35 C34 1.393(10) . ?
C35 O13 1.396(8) . ?
C31 C33 1.378(9) . ?
C32 C34 1.398(9) . ?
O17 C43 1.251(9) . ?
O16 C43 1.250(8) . ?
C45 C44 1.369(10) . ?
C45 C47 1.386(10) . ?
C44 C46 1.370(9) . ?
C44 C43 1.500(9) . ?
C46 C48 1.381(10) . ?
O18 C50 1.381(9) . ?
O18 C49 1.383(9) . ?
C47 C49 1.374(10) . ?
O13 C36 1.374(8) . ?
C37 C36 1.376(9) . ?
C37 C39 1.379(9) . ?
C36 C38 1.367(10) . ?
C41 C40 1.387(8) . ?
C41 C39 1.392(9) . ?
C41 C42 1.467(9) . ?
C40 C38 1.396(10) . ?
C42 O14 1.252(7) . ?
C42 O15 1.272(8) . ?
O15 Gd1 2.334(5) 2_657 ?
O14 Gd2 2.333(4) 2_657 ?
C83 C81 1.393(10) . ?
C83 C82 1.397(9) . ?
C83 C84 1.462(10) . ?
C82 C80 1.382(10) . ?
C81 C79 1.356(11) . ?
C80 C78 1.379(11) . ?
C84 O30 1.261(7) . ?
C84 O29 1.299(8) . ?
O29 Gd4 2.247(6) 1_655 ?
O30 Gd1 2.378(5) 1_665 ?
C78 C79 1.367(11) . ?
C12 C10 1.368(9) . ?
C12 C13 1.389(8) . ?
C13 C11 1.377(10) . ?
C13 C14 1.519(9) . ?
C11 C9 1.379(10) . ?
C64 C66 1.357(10) . ?
C64 C65 1.371(9) . ?
C65 C67 1.364(9) . ?
C69 C67 1.384(10) . ?
C69 C68 1.402(9) . ?
C69 C70 1.489(9) . ?
C68 C66 1.380(10) . ?
C14 O4 1.251(8) . ?
C14 O5 1.268(8) . ?
O5 Gd4 2.305(4) 2_567 ?
O4 Gd1 2.328(5) 2_557 ?
C70 O25 1.268(8) . ?
C70 O24 1.267(7) . ?
C70 Gd1 2.974(7) 2_656 ?
O25 Gd1 2.393(4) 2_656 ?
O24 Gd4 2.357(4) 2_666 ?
O24 Gd1 2.828(5) 2_656 ?
C49 C48 1.365(11) . ?
C50 C52 1.354(13) . ?
C50 C51 1.355(14) . ?
C54 C55 1.371(10) . ?
C54 C52 1.393(10) . ?
C51 C53 1.402(13) . ?
C55 C53 1.364(10) . ?
C55 C56 1.500(9) . ?
C56 O19 1.256(8) . ?
C56 O20 1.257(8) . ?
C56 Gd2 2.925(7) 2_567 ?
O20 Gd2 2.397(5) 2_567 ?
O19 Gd3 2.414(6) 2_567 ?
O19 Gd2 2.718(6) 2_567 ?
O32 C85 1.174(14) . ?
C85 N1 1.318(15) . ?
N1 C86 1.367(15) . ?
N1 C87 1.407(16) . ?
C24 C22 1.357(10) . ?
C24 C26 1.392(9) . ?
C22 C23 1.378(10) . ?
C23 C25 1.406(9) . ?
C27 C26 1.364(9) . ?
C27 C25 1.371(9) . ?
C27 C28 1.500(9) . ?
C28 O9 1.265(7) . ?
C28 O10 1.273(7) . ?
C28 Gd3 2.888(6) 2_656 ?
O9 Gd3 2.486(4) 2_656 ?
O10 Gd2 2.373(4) 2_656 ?
O10 Gd3 2.595(4) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O15 73.99(18) 2_557 2_657 ?
O4 Gd1 O30 85.55(17) 2_557 1_445 ?
O15 Gd1 O30 138.27(15) 2_657 1_445 ?
O4 Gd1 O25 126.20(18) 2_557 2_656 ?
O15 Gd1 O25 83.02(18) 2_657 2_656 ?
O30 Gd1 O25 80.46(16) 1_445 2_656 ?
O4 Gd1 O31 144.77(18) 2_557 . ?
O15 Gd1 O31 139.38(16) 2_657 . ?
O30 Gd1 O31 73.35(16) 1_445 . ?
O25 Gd1 O31 78.44(18) 2_656 . ?
O4 Gd1 O1 74.53(18) 2_557 . ?
O15 Gd1 O1 128.23(17) 2_657 . ?
O30 Gd1 O1 77.64(15) 1_445 . ?
O25 Gd1 O1 148.36(18) 2_656 . ?
O31 Gd1 O1 73.60(17) . . ?
O4 Gd1 O6 130.40(16) 2_557 . ?
O15 Gd1 O6 68.97(16) 2_657 . ?
O30 Gd1 O6 143.65(15) 1_445 . ?
O25 Gd1 O6 80.78(14) 2_656 . ?
O31 Gd1 O6 72.56(15) . . ?
O1 Gd1 O6 104.18(15) . . ?
O4 Gd1 O2 78.05(16) 2_557 . ?
O15 Gd1 O2 82.87(15) 2_657 . ?
O30 Gd1 O2 128.45(15) 1_445 . ?
O25 Gd1 O2 146.55(14) 2_656 . ?
O31 Gd1 O2 93.15(16) . . ?
O1 Gd1 O2 50.96(14) . . ?
O6 Gd1 O2 65.86(13) . . ?
O4 Gd1 O24 77.21(16) 2_557 2_656 ?
O15 Gd1 O24 64.77(14) 2_657 2_656 ?
O30 Gd1 O24 75.54(15) 1_445 2_656 ?
O25 Gd1 O24 49.00(14) 2_656 2_656 ?
O31 Gd1 O24 122.17(15) . 2_656 ?
O1 Gd1 O24 142.16(14) . 2_656 ?
O6 Gd1 O24 113.27(13) . 2_656 ?
O2 Gd1 O24 143.53(14) . 2_656 ?
O4 Gd1 C70 102.1(2) 2_557 2_656 ?
O15 Gd1 C70 69.46(19) 2_657 2_656 ?
O30 Gd1 C70 80.25(17) 1_445 2_656 ?
O25 Gd1 C70 24.38(17) 2_656 2_656 ?
O31 Gd1 C70 101.7(2) . 2_656 ?
O1 Gd1 C70 157.83(17) . 2_656 ?
O6 Gd1 C70 94.64(16) . 2_656 ?
O2 Gd1 C70 150.81(17) . 2_656 ?
O24 Gd1 C70 25.07(15) 2_656 2_656 ?
O14 Gd2 O2 83.18(16) 2_657 . ?
O14 Gd2 O10 88.00(16) 2_657 2_656 ?
O2 Gd2 O10 156.56(14) . 2_656 ?
O14 Gd2 O20 151.76(17) 2_657 2_567 ?
O2 Gd2 O20 82.62(17) . 2_567 ?
O10 Gd2 O20 113.62(17) 2_656 2_567 ?
O14 Gd2 O11 76.66(15) 2_657 . ?
O2 Gd2 O11 81.64(15) . . ?
O10 Gd2 O11 117.39(15) 2_656 . ?
O20 Gd2 O11 77.21(16) 2_567 . ?
O14 Gd2 O6 80.06(16) 2_657 . ?
O2 Gd2 O6 71.51(14) . . ?
O10 Gd2 O6 85.62(14) 2_656 . ?
O20 Gd2 O6 117.88(17) 2_567 . ?
O11 Gd2 O6 146.20(14) . . ?
O14 Gd2 O7 129.75(15) 2_657 . ?
O2 Gd2 O7 92.61(16) . . ?
O10 Gd2 O7 76.48(16) 2_656 . ?
O20 Gd2 O7 75.22(16) 2_567 . ?
O11 Gd2 O7 152.35(15) . . ?
O6 Gd2 O7 51.71(14) . . ?
O14 Gd2 O12 69.57(15) 2_657 . ?
O2 Gd2 O12 129.59(15) . . ?
O10 Gd2 O12 65.84(15) 2_656 . ?
O20 Gd2 O12 101.81(16) 2_567 . ?
O11 Gd2 O12 51.81(14) . . ?
O6 Gd2 O12 138.21(15) . . ?
O7 Gd2 O12 137.44(15) . . ?
O14 Gd2 O19 130.99(17) 2_657 2_567 ?
O2 Gd2 O19 130.24(15) . 2_567 ?
O10 Gd2 O19 70.99(15) 2_656 2_567 ?
O20 Gd2 O19 49.77(17) 2_567 2_567 ?
O11 Gd2 O19 75.16(15) . 2_567 ?
O6 Gd2 O19 138.27(16) . 2_567 ?
O7 Gd2 O19 88.64(16) . 2_567 ?
O12 Gd2 O19 61.47(17) . 2_567 ?
O14 Gd2 C56 144.79(18) 2_657 2_567 ?
O2 Gd2 C56 105.27(19) . 2_567 ?
O10 Gd2 C56 94.44(18) 2_656 2_567 ?
O20 Gd2 C56 24.89(18) 2_567 2_567 ?
O11 Gd2 C56 71.07(17) . 2_567 ?
O6 Gd2 C56 135.15(19) . 2_567 ?
O7 Gd2 C56 84.63(17) . 2_567 ?
O12 Gd2 C56 79.46(19) . 2_567 ?
O19 Gd2 C56 25.39(17) 2_567 2_567 ?
O16 Gd3 O32 85.1(2) . . ?
O16 Gd3 O12 77.61(16) . . ?
O32 Gd3 O12 74.2(2) . . ?
O16 Gd3 O26 81.00(18) . . ?
O32 Gd3 O26 78.6(2) . . ?
O12 Gd3 O26 146.51(18) . . ?
O16 Gd3 O21 104.52(18) . . ?
O32 Gd3 O21 141.85(19) . . ?
O12 Gd3 O21 143.68(17) . . ?
O26 Gd3 O21 66.97(17) . . ?
O16 Gd3 O19 92.4(2) . 2_567 ?
O32 Gd3 O19 142.4(2) . 2_567 ?
O12 Gd3 O19 68.68(17) . 2_567 ?
O26 Gd3 O19 138.08(18) . 2_567 ?
O21 Gd3 O19 75.00(17) . 2_567 ?
O16 Gd3 O9 154.5(2) . 2_656 ?
O32 Gd3 O9 73.3(2) . 2_656 ?
O12 Gd3 O9 108.27(15) . 2_656 ?
O26 Gd3 O9 81.59(16) . 2_656 ?
O21 Gd3 O9 85.51(16) . 2_656 ?
O19 Gd3 O9 113.01(18) 2_567 2_656 ?
O16 Gd3 O10 142.86(16) . 2_656 ?
O32 Gd3 O10 87.1(2) . 2_656 ?
O12 Gd3 O10 65.33(14) . 2_656 ?
O26 Gd3 O10 132.60(15) . 2_656 ?
O21 Gd3 O10 103.94(15) . 2_656 ?
O19 Gd3 O10 72.60(17) 2_567 2_656 ?
O9 Gd3 O10 51.01(14) 2_656 2_656 ?
O16 Gd3 C28 155.4(2) . 2_656 ?
O32 Gd3 C28 74.1(2) . 2_656 ?
O12 Gd3 C28 84.06(18) . 2_656 ?
O26 Gd3 C28 106.94(18) . 2_656 ?
O21 Gd3 C28 100.02(18) . 2_656 ?
O19 Gd3 C28 96.2(2) 2_567 2_656 ?
O9 Gd3 C28 25.87(15) 2_656 2_656 ?
O10 Gd3 C28 26.15(15) 2_656 2_656 ?
O29 Gd4 O17 89.2(2) 1_455 . ?
O29 Gd4 O5 91.31(18) 1_455 2_567 ?
O17 Gd4 O5 79.31(18) . 2_567 ?
O29 Gd4 O24 84.08(17) 1_455 2_666 ?
O17 Gd4 O24 156.90(17) . 2_666 ?
O5 Gd4 O24 78.80(16) 2_567 2_666 ?
O29 Gd4 O22 84.26(19) 1_455 . ?
O17 Gd4 O22 127.20(18) . . ?
O5 Gd4 O22 152.88(16) 2_567 . ?
O24 Gd4 O22 74.14(15) 2_666 . ?
O29 Gd4 O27 171.80(16) 1_455 . ?
O17 Gd4 O27 97.30(19) . . ?
O5 Gd4 O27 84.97(17) 2_567 . ?
O24 Gd4 O27 88.02(16) 2_666 . ?
O22 Gd4 O27 95.72(19) . . ?
O29 Gd4 O26 136.46(16) 1_455 . ?
O17 Gd4 O26 76.81(18) . . ?
O5 Gd4 O26 125.02(17) 2_567 . ?
O24 Gd4 O26 122.46(15) 2_666 . ?
O22 Gd4 O26 72.98(17) . . ?
O27 Gd4 O26 50.66(15) . . ?
O29 Gd4 O21 77.44(16) 1_455 . ?
O17 Gd4 O21 76.51(17) . . ?
O5 Gd4 O21 153.37(15) 2_567 . ?
O24 Gd4 O21 123.02(14) 2_666 . ?
O22 Gd4 O21 50.90(14) . . ?
O27 Gd4 O21 108.92(15) . . ?
O26 Gd4 O21 59.32(15) . . ?
C15 O6 Gd2 94.0(4) . . ?
C15 O6 Gd1 131.2(4) . . ?
Gd2 O6 Gd1 108.42(15) . . ?
O7 C15 O6 119.0(6) . . ?
O7 C15 C16 122.4(6) . . ?
O6 C15 C16 118.3(6) . . ?
C17 C16 C18 118.8(6) . . ?
C17 C16 C15 120.0(7) . . ?
C18 C16 C15 121.1(6) . . ?
C16 C17 C19 121.2(7) . . ?
C20 C18 C16 120.9(7) . . ?
C19 C21 O8 123.0(7) . . ?
C19 C21 C20 120.7(6) . . ?
O8 C21 C20 116.3(7) . . ?
C21 C19 C17 118.9(7) . . ?
C18 C20 C21 119.5(7) . . ?
C21 O8 C22 119.5(6) . . ?
C57 O21 Gd3 129.0(4) . . ?
C57 O21 Gd4 86.8(4) . . ?
Gd3 O21 Gd4 104.42(17) . . ?
C57 O22 Gd4 101.4(4) . . ?
C63 O23 C64 116.3(6) . . ?
C60 C58 C59 117.8(6) . . ?
C60 C58 C57 121.1(7) . . ?
C59 C58 C57 121.1(6) . . ?
O22 C57 O21 120.7(6) . . ?
O22 C57 C58 120.5(6) . . ?
O21 C57 C58 118.6(6) . . ?
C61 C59 C58 122.1(7) . . ?
C61 C63 C62 120.3(7) . . ?
C61 C63 O23 118.1(7) . . ?
C62 C63 O23 121.4(7) . . ?
C59 C61 C63 119.5(7) . . ?
C58 C60 C62 120.7(7) . . ?
C63 C62 C60 119.6(7) . . ?
O26 C71 O27 119.8(7) . . ?
O26 C71 C72 120.9(6) . . ?
O27 C71 C72 119.1(7) . . ?
C75 C73 C72 120.5(7) . . ?
C76 C74 C72 121.5(7) . . ?
C73 C75 C77 118.9(7) . . ?
C75 C77 O28 115.2(7) . . ?
C75 C77 C76 121.0(7) . . ?
O28 C77 C76 123.8(7) . . ?
C74 C72 C73 119.3(7) . . ?
C74 C72 C71 121.7(7) . . ?
C73 C72 C71 118.6(7) . . ?
C74 C76 C77 118.6(7) . . ?
C71 O26 Gd3 163.9(5) . . ?
C71 O26 Gd4 87.5(4) . . ?
Gd3 O26 Gd4 106.91(18) . . ?
C71 O27 Gd4 94.9(5) . . ?
C77 O28 C78 116.1(6) . . ?
C1 O1 Gd1 100.0(4) . . ?
C1 O2 Gd2 151.3(4) . . ?
C1 O2 Gd1 89.6(4) . . ?
Gd2 O2 Gd1 108.41(16) . . ?
C7 O3 C8 118.6(6) . . ?
O1 C1 O2 119.1(6) . . ?
O1 C1 C2 121.2(6) . . ?
O2 C1 C2 119.6(6) . . ?
C7 C6 C4 119.7(7) . . ?
C4 C2 C3 118.2(6) . . ?
C4 C2 C1 123.3(7) . . ?
C3 C2 C1 118.5(6) . . ?
O3 C7 C6 124.7(7) . . ?
O3 C7 C5 115.4(7) . . ?
C6 C7 C5 119.9(6) . . ?
C3 C5 C7 118.7(7) . . ?
C2 C4 C6 121.8(7) . . ?
C2 C3 C5 121.8(6) . . ?
C9 C8 C10 120.3(7) . . ?
C9 C8 O3 118.2(8) . . ?
C10 C8 O3 121.4(7) . . ?
O11 C29 O12 119.0(6) . . ?
O11 C29 C30 121.5(6) . . ?
O12 C29 C30 119.5(7) . . ?
C32 C30 C31 118.7(7) . . ?
C32 C30 C29 121.7(6) . . ?
C31 C30 C29 119.6(7) . . ?
C33 C35 C34 122.1(8) . . ?
C33 C35 O13 116.7(7) . . ?
C34 C35 O13 121.1(8) . . ?
C33 C31 C30 120.4(7) . . ?
C30 C32 C34 122.0(7) . . ?
C35 C34 C32 117.4(8) . . ?
C29 O12 Gd3 138.2(4) . . ?
C29 O12 Gd2 90.8(4) . . ?
Gd3 O12 Gd2 101.74(17) . . ?
C29 O11 Gd2 97.3(4) . . ?
C35 C33 C31 119.5(7) . . ?
C43 O17 Gd4 143.8(5) . . ?
C43 O16 Gd3 123.5(5) . . ?
C44 C45 C47 120.8(7) . . ?
C45 C44 C46 119.6(7) . . ?
C45 C44 C43 119.0(7) . . ?
C46 C44 C43 121.3(7) . . ?
O16 C43 O17 123.3(7) . . ?
O16 C43 C44 118.4(7) . . ?
O17 C43 C44 118.3(7) . . ?
C44 C46 C48 119.8(8) . . ?
C50 O18 C49 119.2(7) . . ?
C49 C47 C45 119.2(8) . . ?
C15 O7 Gd2 93.4(4) . . ?
C36 O13 C35 120.9(6) . . ?
C36 C37 C39 119.1(7) . . ?
C38 C36 O13 114.8(6) . . ?
C38 C36 C37 121.4(7) . . ?
O13 C36 C37 123.7(7) . . ?
C40 C41 C39 118.0(7) . . ?
C40 C41 C42 120.7(6) . . ?
C39 C41 C42 121.2(6) . . ?
C41 C40 C38 120.8(7) . . ?
C37 C39 C41 121.4(6) . . ?
O14 C42 O15 122.6(7) . . ?
O14 C42 C41 119.8(6) . . ?
O15 C42 C41 117.6(6) . . ?
C42 O15 Gd1 142.4(5) . 2_657 ?
C36 C38 C40 119.1(7) . . ?
C42 O14 Gd2 136.8(5) . 2_657 ?
C81 C83 C82 119.0(7) . . ?
C81 C83 C84 120.6(7) . . ?
C82 C83 C84 120.3(7) . . ?
C80 C82 C83 120.0(8) . . ?
C79 C81 C83 120.5(8) . . ?
C78 C80 C82 118.8(8) . . ?
O30 C84 O29 120.2(7) . . ?
O30 C84 C83 121.9(7) . . ?
O29 C84 C83 117.9(6) . . ?
C84 O29 Gd4 144.5(5) . 1_655 ?
C84 O30 Gd1 141.7(5) . 1_665 ?
C79 C78 C80 121.5(8) . . ?
C79 C78 O28 121.2(9) . . ?
C80 C78 O28 117.2(8) . . ?
C10 C12 C13 120.8(8) . . ?
C12 C10 C8 119.5(7) . . ?
C11 C13 C12 119.1(7) . . ?
C11 C13 C14 120.6(7) . . ?
C12 C13 C14 120.3(7) . . ?
C13 C11 C9 120.0(7) . . ?
C8 C9 C11 120.3(8) . . ?
C66 C64 C65 121.1(7) . . ?
C66 C64 O23 120.8(7) . . ?
C65 C64 O23 117.9(8) . . ?
C67 C65 C64 120.2(8) . . ?
C67 C69 C68 118.1(7) . . ?
C67 C69 C70 121.6(7) . . ?
C68 C69 C70 120.3(8) . . ?
C65 C67 C69 120.5(7) . . ?
C66 C68 C69 120.7(8) . . ?
C64 C66 C68 119.2(7) . . ?
C81 C79 C78 119.9(9) . . ?
O4 C14 O5 124.9(7) . . ?
O4 C14 C13 119.0(7) . . ?
O5 C14 C13 116.1(7) . . ?
C14 O5 Gd4 136.5(5) . 2_567 ?
C14 O4 Gd1 136.7(5) . 2_557 ?
O25 C70 O24 120.6(7) . . ?
O25 C70 C69 119.0(6) . . ?
O24 C70 C69 120.2(7) . . ?
O25 C70 Gd1 51.2(3) . 2_656 ?
O24 C70 Gd1 71.0(4) . 2_656 ?
C69 C70 Gd1 159.9(4) . 2_656 ?
C70 O25 Gd1 104.4(4) . 2_656 ?
C70 O24 Gd4 144.6(4) . 2_666 ?
C70 O24 Gd1 83.9(4) . 2_656 ?
Gd4 O24 Gd1 118.81(17) 2_666 2_656 ?
C48 C49 C47 120.0(8) . . ?
C48 C49 O18 124.8(7) . . ?
C47 C49 O18 115.2(8) . . ?
C49 C48 C46 120.6(8) . . ?
C52 C50 C51 120.5(9) . . ?
C52 C50 O18 119.9(12) . . ?
C51 C50 O18 119.6(12) . . ?
C55 C54 C52 119.5(8) . . ?
C50 C52 C54 119.9(10) . . ?
C50 C51 C53 120.7(10) . . ?
C53 C55 C54 120.8(7) . . ?
C53 C55 C56 121.1(8) . . ?
C54 C55 C56 118.0(7) . . ?
O19 C56 O20 119.6(7) . . ?
O19 C56 C55 121.4(7) . . ?
O20 C56 C55 119.0(7) . . ?
O19 C56 Gd2 68.1(4) . 2_567 ?
O20 C56 Gd2 53.4(4) . 2_567 ?
C55 C56 Gd2 162.2(5) . 2_567 ?
C55 C53 C51 118.5(9) . . ?
C56 O20 Gd2 101.8(5) . 2_567 ?
C56 O19 Gd3 170.3(5) . 2_567 ?
C56 O19 Gd2 86.5(5) . 2_567 ?
Gd3 O19 Gd2 97.04(18) 2_567 2_567 ?
C85 O32 Gd3 144.7(9) . . ?
O32 C85 N1 135.2(16) . . ?
C85 N1 C86 123.4(16) . . ?
C85 N1 C87 120.5(16) . . ?
C86 N1 C87 115.9(15) . . ?
C22 C24 C26 119.0(7) . . ?
C24 C22 C23 121.2(7) . . ?
C24 C22 O8 117.4(7) . . ?
C23 C22 O8 121.3(7) . . ?
C22 C23 C25 118.8(7) . . ?
C26 C27 C25 119.3(7) . . ?
C26 C27 C28 120.4(6) . . ?
C25 C27 C28 120.0(6) . . ?
C27 C26 C24 121.4(7) . . ?
C27 C25 C23 120.2(7) . . ?
O9 C28 O10 119.3(6) . . ?
O9 C28 C27 120.5(6) . . ?
O10 C28 C27 119.9(6) . . ?
O9 C28 Gd3 59.0(3) . 2_656 ?
O10 C28 Gd3 64.0(3) . 2_656 ?
C27 C28 Gd3 154.8(5) . 2_656 ?
C28 O9 Gd3 95.1(4) . 2_656 ?
C28 O10 Gd2 166.2(4) . 2_656 ?
C28 O10 Gd3 89.8(4) . 2_656 ?
Gd2 O10 Gd3 101.51(15) 2_656 2_656 ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.118


# SQUEEZE RESULTS (Version =  30715)
# 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 0.008 -0.038 1155 186 ' '
2 0.500 0.500 0.000 228 43 ' '
3 0.430 0.965 1.000 11 0 ' '
4 0.570 0.035 1.000 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_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_5
_audit_block_doi                 10.5517/cc1j7h4d
_database_code_depnum_ccdc_archive 'CCDC 1407373'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 N O32 Tb4'
_chemical_formula_sum            'C84 H52 N O32 Tb4'
_chemical_formula_weight         2208.98

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.089(6)
_cell_length_b                   15.275(6)
_cell_length_c                   23.654(10)
_cell_angle_alpha                85.902(7)
_cell_angle_beta                 81.506(7)
_cell_angle_gamma                86.813(8)
_cell_volume                     5373(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7984
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.13

_exptl_crystal_description       COLUMNAR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.667
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53832
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.872
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             18919
_reflns_number_gt                12736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'DELU 0.02 C5 C7,DELU 0.02 C22 C23,DELU 0.02 C76 C77,SIMU 0.01 0.02 C33 C35,SIMU 0.01 0.02 C75 C77'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²+102.3372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18750
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O27 O 0.3286(7) 0.8816(6) 0.7474(4) 0.079(3) Uani 1 1 d . . . . .
O32 O 0.3741(8) 0.5947(6) 0.8560(5) 0.098(4) Uani 1 1 d . . . . .
H32A H 0.3955 0.6286 0.8770 0.117 Uiso 1 1 d R U . . .
H32B H 0.3609 0.5476 0.8761 0.117 Uiso 1 1 d R U . . .
O4 O -0.1484(7) 0.2199(5) 1.2204(3) 0.069(3) Uani 1 1 d . . . . .
O30 O 1.0344(6) 0.9166(6) 0.7047(4) 0.071(3) Uani 1 1 d . . . . .
O29 O 1.0690(7) 1.0399(6) 0.7340(4) 0.078(3) Uani 1 1 d . . . . .
C84 C 1.0117(10) 0.9872(9) 0.7273(6) 0.067(4) Uani 1 1 d . . . . .
C83 C 0.9131(10) 1.0050(8) 0.7520(7) 0.067(4) Uani 1 1 d . . . . .
C82 C 0.8478(10) 0.9651(9) 0.7318(7) 0.078(4) Uani 1 1 d . . . . .
H82 H 0.8606 0.9310 0.7003 0.094 Uiso 1 1 calc R U . . .
C81 C 0.8960(10) 1.0565(10) 0.7989(7) 0.079(4) Uani 1 1 d . . . . .
H81 H 0.9426 1.0835 0.8116 0.095 Uiso 1 1 calc R U . . .
O25 O 0.6861(6) 0.2949(5) 0.3171(4) 0.062(2) Uani 1 1 d . . . . .
C70 C 0.7390(10) 0.2590(8) 0.3495(6) 0.062(4) Uani 1 1 d . . . . .
C69 C 0.7447(8) 0.3018(9) 0.4058(5) 0.057(3) Uani 1 1 d . . . . .
C67 C 0.7872(10) 0.2618(9) 0.4485(6) 0.074(4) Uani 1 1 d . . . . .
H67 H 0.8163 0.2070 0.4433 0.089 Uiso 1 1 calc R U . . .
C68 C 0.7032(9) 0.3856(7) 0.4154(5) 0.062(4) Uani 1 1 d . . . . .
H68 H 0.6734 0.4149 0.3874 0.074 Uiso 1 1 calc R U . . .
C66 C 0.7062(9) 0.4242(8) 0.4657(6) 0.063(4) Uani 1 1 d . . . . .
H66 H 0.6810 0.4806 0.4706 0.075 Uiso 1 1 calc R U . . .
C65 C 0.7879(10) 0.3012(10) 0.4995(5) 0.075(4) Uani 1 1 d . . . . .
H65 H 0.8175 0.2727 0.5279 0.089 Uiso 1 1 calc R U . . .
C64 C 0.7458(9) 0.3809(9) 0.5083(6) 0.068(4) Uani 1 1 d . . . . .
O9 O 0.6054(9) -0.2918(8) 0.2782(5) 0.110(5) Uani 1 1 d . . . . .
C27 C 0.5316(10) -0.1699(8) 0.3221(5) 0.063(4) Uani 1 1 d . . . . .
C26 C 0.4496(10) -0.2046(10) 0.3242(7) 0.082(5) Uani 1 1 d . . . . .
H26 H 0.4455 -0.2606 0.3121 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3722(11) -0.1557(13) 0.3445(8) 0.103(6) Uani 1 1 d . . . . .
H24 H 0.3159 -0.1761 0.3423 0.123 Uiso 1 1 calc R U . . .
C39 C -0.0269(9) 0.3169(8) 0.3190(6) 0.059(3) Uani 1 1 d . . . . .
H39 H -0.0522 0.2831 0.2949 0.071 Uiso 1 1 calc R U . . .
O14 O -0.1697(6) 0.3913(5) 0.2650(3) 0.061(2) Uani 1 1 d . . . . .
O15 O -0.1607(6) 0.5208(5) 0.3011(3) 0.057(2) Uani 1 1 d . . . . .
C42 C -0.1360(8) 0.4418(8) 0.2951(5) 0.051(3) Uani 1 1 d . . . . .
C41 C -0.0611(8) 0.4033(7) 0.3265(5) 0.046(3) Uani 1 1 d . . . . .
C40 C -0.0248(10) 0.4488(8) 0.3634(5) 0.063(4) Uani 1 1 d . . . . .
H40 H -0.0481 0.5052 0.3703 0.076 Uiso 1 1 calc R U . . .
C37 C 0.0408(10) 0.2810(9) 0.3450(6) 0.070(4) Uani 1 1 d . . . . .
H37 H 0.0638 0.2243 0.3384 0.084 Uiso 1 1 calc R U . . .
O5 O -0.1882(7) 0.3141(6) 1.1524(4) 0.074(3) Uani 1 1 d . . . . .
C14 C -0.1331(9) 0.2570(8) 1.1715(6) 0.058(3) Uani 1 1 d . . . . .
C13 C -0.0460(10) 0.2399(8) 1.1345(5) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.1045(11) 0.1790(10) 1.1216(7) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.1519 0.1492 1.1369 0.096 Uiso 1 1 calc R U . . .
C12 C -0.0355(11) 0.2673(10) 1.0764(6) 0.080(5) Uani 1 1 d . . . . .
H12 H -0.0818 0.2984 1.0608 0.096 Uiso 1 1 calc R U . . .
C10 C 0.0452(12) 0.2474(12) 1.0422(6) 0.098(6) Uani 1 1 d . . . . .
H10 H 0.0517 0.2646 1.0034 0.118 Uiso 1 1 calc R U . . .
O19 O -0.1589(6) 0.6983(5) 1.2165(3) 0.061(2) Uani 1 1 d . . . . .
O20 O -0.0661(6) 0.8038(6) 1.1884(4) 0.077(3) Uani 1 1 d . . . . .
C56 C -0.0862(9) 0.7251(8) 1.1883(5) 0.055(3) Uani 1 1 d . . . . .
C55 C -0.0206(8) 0.6610(8) 1.1561(5) 0.051(3) Uani 1 1 d . . . . .
Tb4 Tb 0.29822(4) 0.63673(4) 0.77349(2) 0.04790(16) Uani 1 1 d . . . . .
Tb3 Tb 0.27207(4) 0.38906(3) 0.73259(2) 0.04596(16) Uani 1 1 d . . . . .
Tb2 Tb 0.15819(4) 0.16721(4) 0.71893(3) 0.05610(18) Uani 1 1 d . . . . .
Tb1 Tb 0.18799(4) -0.09041(4) 0.72785(2) 0.05259(17) Uani 1 1 d . . . . .
C59 C 0.5161(9) 0.4457(8) 0.6269(5) 0.061(4) Uani 1 1 d . . . . .
H59 H 0.4596 0.4267 0.6240 0.073 Uiso 1 1 calc R U . . .
C57 C 0.4454(8) 0.5389(8) 0.7070(5) 0.055(3) Uani 1 1 d . . . . .
C63 C 0.6724(9) 0.4451(8) 0.5940(5) 0.060(3) Uani 1 1 d . . . . .
C58 C 0.5251(8) 0.5025(7) 0.6678(5) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.5883(10) 0.4167(9) 0.5904(5) 0.065(4) Uani 1 1 d . . . . .
H61 H 0.5810 0.3778 0.5631 0.078 Uiso 1 1 calc R U . . .
C60 C 0.6108(8) 0.5297(8) 0.6720(6) 0.061(3) Uani 1 1 d . . . . .
H60 H 0.6175 0.5672 0.7001 0.073 Uiso 1 1 calc R U . . .
C62 C 0.6855(10) 0.5024(10) 0.6356(5) 0.073(4) Uani 1 1 d . . . . .
H62 H 0.7422 0.5212 0.6385 0.087 Uiso 1 1 calc R U . . .
O22 O 0.4561(6) 0.6023(6) 0.7354(4) 0.069(3) Uani 1 1 d . . . . .
O21 O 0.3688(6) 0.5046(5) 0.7096(3) 0.054(2) Uani 1 1 d . . . . .
O23 O 0.7506(6) 0.4182(7) 0.5601(4) 0.083(3) Uani 1 1 d . . . . .
O2 O 0.2203(7) 0.0573(6) 0.7782(4) 0.080(3) Uani 1 1 d . . . . .
O17 O 0.2425(6) 0.4921(5) 0.8118(3) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.3167(6) 0.3677(5) 0.8320(3) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.3029(6) 0.3813(6) 0.6284(3) 0.059(2) Uani 1 1 d . . . . .
O11 O 0.1899(6) 0.3053(5) 0.6685(4) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.1706(8) 0.1305(6) 0.6233(4) 0.092(4) Uani 1 1 d . . . . .
O6 O 0.2382(7) 0.0086(6) 0.6539(4) 0.072(3) Uani 1 1 d . . . . .
O18 O 0.1686(7) 0.4780(7) 1.0843(4) 0.090(4) Uani 1 1 d . . . . .
O1 O 0.1608(8) -0.0580(6) 0.8270(4) 0.093(4) Uani 1 1 d . . . . .
C43 C 0.2709(9) 0.4343(8) 0.8471(6) 0.057(3) Uani 1 1 d . . . . .
C29 C 0.2372(9) 0.3392(7) 0.6237(6) 0.057(3) Uani 1 1 d . . . . .
C44 C 0.2441(8) 0.4476(7) 0.9105(5) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.2118(9) 0.3296(7) 0.5654(5) 0.049(3) Uani 1 1 d . . . . .
C31 C 0.1236(9) 0.3187(9) 0.5605(6) 0.063(4) Uani 1 1 d . . . . .
H31 H 0.0804 0.3166 0.5929 0.076 Uiso 1 1 calc R U . . .
C45 C 0.2905(9) 0.4033(8) 0.9515(5) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.3392 0.3655 0.9400 0.074 Uiso 1 1 calc R U . . .
C47 C 0.1455(9) 0.5124(8) 0.9863(5) 0.062(4) Uani 1 1 d . . . . .
H47 H 0.0966 0.5498 0.9982 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1018(9) 0.5386(10) 1.1059(5) 0.065(4) Uani 1 1 d . . . . .
C15 C 0.2149(10) 0.0593(9) 0.6145(6) 0.067(4) Uani 1 1 d . . . . .
C32 C 0.2777(9) 0.3321(9) 0.5181(6) 0.063(4) Uani 1 1 d . . . . .
H32 H 0.3370 0.3404 0.5221 0.076 Uiso 1 1 calc R U . . .
C18 C 0.2124(11) 0.0883(10) 0.5090(5) 0.080(5) Uani 1 1 d . . . . .
H18 H 0.1778 0.1392 0.5178 0.096 Uiso 1 1 calc R U . . .
C46 C 0.1704(8) 0.5017(8) 0.9282(5) 0.060(3) Uani 1 1 d . . . . .
H46 H 0.1378 0.5307 0.9015 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0989(11) 0.3107(9) 0.5045(6) 0.073(3) Uani 1 1 d . U . . .
H33 H 0.0393 0.3052 0.5000 0.088 Uiso 1 1 calc R U . . .
C49 C 0.1904(10) 0.4700(9) 1.0255(5) 0.069(4) Uani 1 1 d . . . . .
C16 C 0.2420(10) 0.0346(9) 0.5534(5) 0.067(4) Uani 1 1 d . . . . .
C34 C 0.2536(10) 0.3220(9) 0.4638(6) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.2976 0.3227 0.4319 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1663(10) 0.3112(9) 0.4572(6) 0.067(3) Uani 1 1 d . U . . .
C52 C 0.1172(10) 0.6279(11) 1.0966(5) 0.077(4) Uani 1 1 d . . . . .
H52 H 0.1691 0.6464 1.0737 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2903(11) -0.0397(9) 0.5405(6) 0.077(4) Uani 1 1 d . . . . .
H17 H 0.3095 -0.0763 0.5699 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2329(12) 0.0679(12) 0.4522(6) 0.100(6) Uani 1 1 d . . . . .
H20 H 0.2138 0.1049 0.4230 0.120 Uiso 1 1 calc R U . . .
C48 C 0.2645(10) 0.4150(10) 1.0097(5) 0.079(5) Uani 1 1 d . . . . .
H48 H 0.2962 0.3867 1.0371 0.095 Uiso 1 1 calc R U . . .
C51 C 0.0301(10) 0.5100(10) 1.1408(6) 0.077(4) Uani 1 1 d . . . . .
H51 H 0.0224 0.4501 1.1481 0.093 Uiso 1 1 calc R U . . .
O24 O 0.7814(6) 0.1882(5) 0.3435(3) 0.061(2) Uani 1 1 d . . . . .
O26 O 0.3729(6) 0.7609(5) 0.7940(4) 0.065(2) Uani 1 1 d . . . . .
O13 O 0.1492(8) 0.2925(8) 0.4040(4) 0.099(4) Uani 1 1 d . . . . .
C53 C -0.0336(9) 0.5711(9) 1.1666(6) 0.068(4) Uani 1 1 d . . . . .
H53 H -0.0842 0.5517 1.1906 0.082 Uiso 1 1 calc R U . . .
C71 C 0.3849(12) 0.8423(8) 0.7812(5) 0.072(5) Uani 1 1 d . . . . .
C72 C 0.4495(10) 0.8940(9) 0.7975(7) 0.074(4) Uani 1 1 d . . . . .
C36 C 0.0745(10) 0.3308(9) 0.3816(5) 0.068(4) Uani 1 1 d . . . . .
C11 C 0.0245(11) 0.1981(10) 1.1572(7) 0.080(4) Uani 1 1 d . . . . .
H11 H 0.0191 0.1825 1.1963 0.096 Uiso 1 1 calc R U . . .
C2 C 0.1900(11) 0.0620(8) 0.8794(6) 0.073(4) Uani 1 1 d . . . . .
C4 C 0.2417(11) 0.1323(9) 0.8812(6) 0.080(5) Uani 1 1 d . . . . .
H4 H 0.2771 0.1525 0.8478 0.096 Uiso 1 1 calc R U . . .
C6 C 0.2435(10) 0.1746(10) 0.9308(7) 0.079(5) Uani 1 1 d . . . . .
H6 H 0.2792 0.2223 0.9308 0.095 Uiso 1 1 calc R U . . .
C1 C 0.1886(10) 0.0166(9) 0.8258(6) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.1907(10) 0.1437(10) 0.9802(7) 0.082(5) Uani 1 1 d . U . . .
C54 C 0.0550(10) 0.6896(10) 1.1216(6) 0.080(5) Uani 1 1 d . . . . .
H54 H 0.0644 0.7494 1.1151 0.096 Uiso 1 1 calc R U . . .
C3 C 0.1376(11) 0.0301(10) 0.9304(6) 0.088(5) Uani 1 1 d . . . . .
H3 H 0.1028 -0.0182 0.9306 0.105 Uiso 1 1 calc R U . . .
O3 O 0.1946(7) 0.1855(8) 1.0305(5) 0.101(4) Uani 1 1 d . . . . .
C8 C 0.1141(10) 0.2041(11) 1.0635(6) 0.076(5) Uani 1 1 d . . . . .
C38 C 0.0456(10) 0.4160(10) 0.3917(6) 0.077(4) Uani 1 1 d . . . . .
H38 H 0.0714 0.4494 0.4158 0.092 Uiso 1 1 calc R U . . .
C21 C 0.2828(12) -0.0090(12) 0.4404(7) 0.093(5) Uani 1 1 d . . . . .
C19 C 0.3119(12) -0.0630(12) 0.4843(7) 0.100(6) Uani 1 1 d . . . . .
H19 H 0.3458 -0.1145 0.4762 0.120 Uiso 1 1 calc R U . . .
C22 C 0.3793(12) -0.0817(14) 0.3662(6) 0.094(6) Uani 1 1 d . U . . .
C23 C 0.4564(15) -0.0428(10) 0.3672(7) 0.103(6) Uani 1 1 d . U . . .
H23 H 0.4577 0.0121 0.3817 0.124 Uiso 1 1 calc R U . . .
C79 C 0.8085(11) 1.0673(10) 0.8267(9) 0.099(6) Uani 1 1 d . . . . .
H79 H 0.7951 1.1021 0.8579 0.118 Uiso 1 1 calc R U . . .
C80 C 0.7608(12) 0.9769(11) 0.7596(9) 0.107(7) Uani 1 1 d . . . . .
H80 H 0.7144 0.9516 0.7456 0.129 Uiso 1 1 calc R U . . .
C78 C 0.7416(10) 1.0243(10) 0.8064(9) 0.100(6) Uani 1 1 d . . . . .
C25 C 0.5381(11) -0.0915(11) 0.3444(7) 0.086(5) Uani 1 1 d . . . . .
H25 H 0.5940 -0.0691 0.3451 0.103 Uiso 1 1 calc R U . . .
C5 C 0.1392(13) 0.0728(12) 0.9808(7) 0.102(6) Uani 1 1 d . U . . .
H5 H 0.1051 0.0527 1.0148 0.122 Uiso 1 1 calc R U . . .
O28 O 0.6564(7) 1.0355(9) 0.8392(7) 0.138(6) Uani 1 1 d . . . . .
O31 O 0.0096(9) 0.2301(8) 0.6981(5) 0.113(4) Uani 1 1 d . . . . .
H31A H -0.0212 0.2072 0.6762 0.135 Uiso 1 1 d R U . . .
H31B H -0.0039 0.2849 0.6974 0.135 Uiso 1 1 d R U . . .
O10 O 0.6888(8) -0.1841(10) 0.2962(6) 0.144(7) Uani 1 1 d . . . . .
C28 C 0.6139(11) -0.2184(11) 0.2961(6) 0.078(5) Uani 1 1 d . . . . .
O8 O 0.2995(10) -0.0305(12) 0.3846(5) 0.162(7) Uani 1 1 d . . . . .
C73 C 0.4509(10) 0.9815(9) 0.7869(6) 0.074(4) Uani 1 1 d . . . . .
H73 H 0.4046 1.0107 0.7701 0.089 Uiso 1 1 calc R U . . .
C76 C 0.5202(12) 1.0299(11) 0.8003(7) 0.095(5) Uani 1 1 d . U . . .
H76 H 0.5214 1.0902 0.7913 0.114 Uiso 1 1 calc R U . . .
C77 C 0.5878(12) 0.9854(12) 0.8275(11) 0.121(6) Uani 1 1 d . U . . .
C74 C 0.5200(13) 0.8499(11) 0.8254(11) 0.135(9) Uani 1 1 d . . . . .
H74 H 0.5206 0.7891 0.8319 0.163 Uiso 1 1 calc R U . . .
C75 C 0.5861(12) 0.8956(13) 0.8424(11) 0.131(6) Uani 1 1 d . U . . .
H75 H 0.6283 0.8676 0.8633 0.158 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O27 C71 1.340(17) . ?
O27 Tb1 2.249(11) 1_565 ?
O32 Tb4 2.436(12) . ?
O4 C14 1.246(15) . ?
O4 Tb1 2.311(8) 2_557 ?
O30 C84 1.246(15) . ?
O30 Tb1 2.454(9) 1_665 ?
O29 C84 1.248(15) . ?
O29 Tb2 2.402(9) 1_665 ?
O29 Tb1 2.602(10) 1_665 ?
C84 C83 1.53(2) . ?
C84 Tb1 2.854(16) 1_665 ?
C83 C82 1.349(19) . ?
C83 C81 1.390(19) . ?
C82 C80 1.39(2) . ?
C81 C79 1.39(2) . ?
O25 C70 1.265(17) . ?
O25 Tb4 2.300(9) 2_666 ?
C70 O24 1.231(14) . ?
C70 C69 1.541(18) . ?
C69 C67 1.366(18) . ?
C69 C68 1.411(16) . ?
C67 C65 1.388(17) . ?
C68 C66 1.373(17) . ?
C66 C64 1.359(19) . ?
C65 C64 1.357(18) . ?
C64 O23 1.401(15) . ?
O9 C28 1.25(2) . ?
O9 Tb3 2.302(10) 2_656 ?
C27 C25 1.356(19) . ?
C27 C26 1.366(19) . ?
C27 C28 1.484(18) . ?
C26 C24 1.39(2) . ?
C24 C22 1.29(2) . ?
C39 C37 1.341(18) . ?
C39 C41 1.404(15) . ?
O14 C42 1.261(13) . ?
O14 Tb4 2.333(9) 2_566 ?
O15 C42 1.254(13) . ?
O15 Tb3 2.311(8) 2_566 ?
C42 C41 1.512(17) . ?
C41 C40 1.347(16) . ?
C40 C38 1.389(18) . ?
C37 C36 1.362(17) . ?
O5 C14 1.277(16) . ?
O5 Tb4 2.363(8) 2_567 ?
C14 C13 1.489(17) . ?
C13 C11 1.37(2) . ?
C13 C12 1.396(17) . ?
C9 C8 1.39(2) . ?
C9 C11 1.40(2) . ?
C12 C10 1.390(19) . ?
C10 C8 1.34(2) . ?
O19 C56 1.269(14) . ?
O19 Tb3 2.359(8) 2_567 ?
O19 Tb2 2.646(8) 2_567 ?
O20 C56 1.257(14) . ?
O20 Tb2 2.471(8) 2_567 ?
C56 C55 1.514(15) . ?
C56 Tb2 2.884(11) 2_567 ?
C55 C54 1.374(16) . ?
C55 C53 1.398(17) . ?
Tb4 O25 2.300(9) 2_666 ?
Tb4 O14 2.333(9) 2_566 ?
Tb4 O5 2.363(8) 2_567 ?
Tb4 O26 2.373(8) . ?
Tb4 O22 2.461(9) . ?
Tb4 O17 2.471(8) . ?
Tb4 O21 2.686(7) . ?
Tb3 O9 2.302(10) 2_656 ?
Tb3 O15 2.311(8) 2_566 ?
Tb3 O21 2.335(8) . ?
Tb3 O19 2.359(8) 2_567 ?
Tb3 O12 2.449(7) . ?
Tb3 O17 2.506(7) . ?
Tb3 O16 2.533(8) . ?
Tb3 O11 2.545(8) . ?
Tb2 O10 2.310(12) 2_656 ?
Tb2 O7 2.346(9) . ?
Tb2 O2 2.354(11) . ?
Tb2 O11 2.385(8) . ?
Tb2 O29 2.402(9) 1_445 ?
Tb2 O20 2.471(8) 2_567 ?
Tb2 O31 2.492(14) . ?
Tb2 O19 2.646(8) 2_567 ?
Tb2 C56 2.884(11) 2_567 ?
Tb1 O27 2.249(11) 1_545 ?
Tb1 O6 2.299(9) . ?
Tb1 O4 2.311(8) 2_557 ?
Tb1 O24 2.313(7) 2_656 ?
Tb1 O1 2.403(9) . ?
Tb1 O30 2.454(9) 1_445 ?
Tb1 O29 2.602(10) 1_445 ?
Tb1 O2 2.726(9) . ?
Tb1 C84 2.854(16) 1_445 ?
C59 C61 1.361(16) . ?
C59 C58 1.370(15) . ?
C57 O22 1.249(14) . ?
C57 O21 1.287(14) . ?
C57 C58 1.511(16) . ?
C63 C61 1.381(18) . ?
C63 O23 1.385(14) . ?
C63 C62 1.404(17) . ?
C58 C60 1.400(16) . ?
C60 C62 1.377(17) . ?
O2 C1 1.287(15) . ?
O17 C43 1.273(15) . ?
O16 C43 1.241(13) . ?
O12 C29 1.234(14) . ?
O11 C29 1.281(14) . ?
O7 C15 1.258(16) . ?
O6 C15 1.247(16) . ?
O18 C49 1.393(13) . ?
O18 C50 1.395(15) . ?
O1 C1 1.233(15) . ?
C43 C44 1.520(16) . ?
C29 C30 1.504(17) . ?
C44 C46 1.379(16) . ?
C44 C45 1.395(17) . ?
C30 C31 1.372(17) . ?
C30 C32 1.382(16) . ?
C31 C33 1.443(18) . ?
C45 C48 1.396(16) . ?
C47 C49 1.337(18) . ?
C47 C46 1.390(16) . ?
C50 C51 1.334(18) . ?
C50 C52 1.393(19) . ?
C15 C16 1.511(16) . ?
C32 C34 1.407(17) . ?
C18 C20 1.387(17) . ?
C18 C16 1.396(19) . ?
C33 C35 1.398(19) . ?
C49 C48 1.383(18) . ?
C16 C17 1.344(17) . ?
C34 C35 1.369(19) . ?
C35 O13 1.373(16) . ?
C52 C54 1.391(19) . ?
C17 C19 1.388(19) . ?
C20 C21 1.38(2) . ?
C51 C53 1.405(17) . ?
O24 Tb1 2.313(7) 2_656 ?
O26 C71 1.274(14) . ?
O13 C36 1.398(16) . ?
C71 C72 1.40(2) . ?
C72 C73 1.344(18) . ?
C72 C74 1.44(2) . ?
C36 C38 1.375(18) . ?
C2 C4 1.370(18) . ?
C2 C3 1.413(17) . ?
C2 C1 1.491(18) . ?
C4 C6 1.382(18) . ?
C6 C7 1.38(2) . ?
C7 C5 1.37(2) . ?
C7 O3 1.400(16) . ?
C3 C5 1.404(19) . ?
O3 C8 1.370(16) . ?
C21 O8 1.369(16) . ?
C21 C19 1.39(2) . ?
C22 C23 1.34(2) . ?
C22 O8 1.428(18) . ?
C23 C25 1.46(2) . ?
C79 C78 1.40(2) . ?
C80 C78 1.35(2) . ?
C78 O28 1.408(18) . ?
O28 C77 1.392(19) . ?
O10 C28 1.27(2) . ?
O10 Tb2 2.310(12) 2_656 ?
C73 C76 1.40(2) . ?
C76 C77 1.41(3) . ?
C77 C75 1.39(3) . ?
C74 C75 1.37(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
C71 O27 Tb1 149.7(9) . 1_565 ?
C14 O4 Tb1 145.1(8) . 2_557 ?
C84 O30 Tb1 95.3(9) . 1_665 ?
C84 O29 Tb2 159.8(10) . 1_665 ?
C84 O29 Tb1 88.3(9) . 1_665 ?
Tb2 O29 Tb1 103.4(4) 1_665 1_665 ?
O30 C84 O29 120.8(14) . . ?
O30 C84 C83 119.1(12) . . ?
O29 C84 C83 119.8(13) . . ?
O30 C84 Tb1 58.9(8) . 1_665 ?
O29 C84 Tb1 65.7(8) . 1_665 ?
C83 C84 Tb1 154.7(9) . 1_665 ?
C82 C83 C81 122.5(14) . . ?
C82 C83 C84 120.2(13) . . ?
C81 C83 C84 117.0(13) . . ?
C83 C82 C80 117.6(14) . . ?
C83 C81 C79 119.3(14) . . ?
C70 O25 Tb4 135.5(8) . 2_666 ?
O24 C70 O25 126.6(13) . . ?
O24 C70 C69 115.2(14) . . ?
O25 C70 C69 117.8(11) . . ?
C67 C69 C68 117.1(12) . . ?
C67 C69 C70 123.1(12) . . ?
C68 C69 C70 119.8(12) . . ?
C69 C67 C65 121.3(13) . . ?
C66 C68 C69 120.7(13) . . ?
C64 C66 C68 120.7(12) . . ?
C64 C65 C67 120.6(14) . . ?
C65 C64 C66 119.6(12) . . ?
C65 C64 O23 117.9(14) . . ?
C66 C64 O23 122.4(12) . . ?
C28 O9 Tb3 118.9(12) . 2_656 ?
C25 C27 C26 120.0(14) . . ?
C25 C27 C28 119.9(15) . . ?
C26 C27 C28 120.1(13) . . ?
C27 C26 C24 119.8(15) . . ?
C22 C24 C26 119.3(17) . . ?
C37 C39 C41 122.8(12) . . ?
C42 O14 Tb4 144.8(8) . 2_566 ?
C42 O15 Tb3 133.2(8) . 2_566 ?
O15 C42 O14 124.8(12) . . ?
O15 C42 C41 118.2(11) . . ?
O14 C42 C41 117.0(10) . . ?
C40 C41 C39 116.6(12) . . ?
C40 C41 C42 122.4(11) . . ?
C39 C41 C42 121.0(10) . . ?
C41 C40 C38 123.7(12) . . ?
C39 C37 C36 117.3(13) . . ?
C14 O5 Tb4 111.5(8) . 2_567 ?
O4 C14 O5 122.1(12) . . ?
O4 C14 C13 120.4(13) . . ?
O5 C14 C13 117.4(12) . . ?
C11 C13 C12 119.5(13) . . ?
C11 C13 C14 120.3(12) . . ?
C12 C13 C14 120.1(14) . . ?
C8 C9 C11 120.5(15) . . ?
C10 C12 C13 119.0(16) . . ?
C8 C10 C12 122.1(15) . . ?
C56 O19 Tb3 164.2(8) . 2_567 ?
C56 O19 Tb2 87.5(7) . 2_567 ?
Tb3 O19 Tb2 103.6(3) 2_567 2_567 ?
C56 O20 Tb2 95.8(7) . 2_567 ?
O20 C56 O19 120.8(11) . . ?
O20 C56 C55 119.2(11) . . ?
O19 C56 C55 120.0(11) . . ?
O20 C56 Tb2 58.5(6) . 2_567 ?
O19 C56 Tb2 66.5(6) . 2_567 ?
C55 C56 Tb2 156.6(9) . 2_567 ?
C54 C55 C53 120.1(12) . . ?
C54 C55 C56 121.0(11) . . ?
C53 C55 C56 118.6(10) . . ?
O25 Tb4 O14 73.7(3) 2_666 2_566 ?
O25 Tb4 O5 121.6(3) 2_666 2_567 ?
O14 Tb4 O5 80.9(3) 2_566 2_567 ?
O25 Tb4 O26 82.6(3) 2_666 . ?
O14 Tb4 O26 137.7(3) 2_566 . ?
O5 Tb4 O26 82.7(3) 2_567 . ?
O25 Tb4 O32 144.7(3) 2_666 . ?
O14 Tb4 O32 141.0(3) 2_566 . ?
O5 Tb4 O32 80.1(4) 2_567 . ?
O26 Tb4 O32 72.4(3) . . ?
O25 Tb4 O22 76.7(3) 2_666 . ?
O14 Tb4 O22 128.5(3) 2_566 . ?
O5 Tb4 O22 150.4(3) 2_567 . ?
O26 Tb4 O22 76.7(3) . . ?
O32 Tb4 O22 73.6(3) . . ?
O25 Tb4 O17 132.2(3) 2_666 . ?
O14 Tb4 O17 69.9(3) 2_566 . ?
O5 Tb4 O17 81.9(3) 2_567 . ?
O26 Tb4 O17 144.8(3) . . ?
O32 Tb4 O17 73.9(3) . . ?
O22 Tb4 O17 103.2(3) . . ?
O25 Tb4 O21 78.6(3) 2_666 . ?
O14 Tb4 O21 82.3(3) 2_566 . ?
O5 Tb4 O21 148.1(3) 2_567 . ?
O26 Tb4 O21 126.9(3) . . ?
O32 Tb4 O21 96.7(3) . . ?
O22 Tb4 O21 50.9(3) . . ?
O17 Tb4 O21 66.9(2) . . ?
O9 Tb3 O15 153.6(3) 2_656 2_566 ?
O9 Tb3 O21 88.9(4) 2_656 . ?
O15 Tb3 O21 88.2(3) 2_566 . ?
O9 Tb3 O19 102.7(4) 2_656 2_567 ?
O15 Tb3 O19 88.3(3) 2_566 2_567 ?
O21 Tb3 O19 160.0(3) . 2_567 ?
O9 Tb3 O12 77.8(3) 2_656 . ?
O15 Tb3 O12 75.8(3) 2_566 . ?
O21 Tb3 O12 80.2(3) . . ?
O19 Tb3 O12 117.8(3) 2_567 . ?
O9 Tb3 O17 123.0(4) 2_656 . ?
O15 Tb3 O17 80.8(3) 2_566 . ?
O21 Tb3 O17 72.0(3) . . ?
O19 Tb3 O17 88.0(3) 2_567 . ?
O12 Tb3 O17 144.0(3) . . ?
O9 Tb3 O16 76.0(3) 2_656 . ?
O15 Tb3 O16 130.3(3) 2_566 . ?
O21 Tb3 O16 90.7(3) . . ?
O19 Tb3 O16 76.8(3) 2_567 . ?
O12 Tb3 O16 152.4(3) . . ?
O17 Tb3 O16 52.0(3) . . ?
O9 Tb3 O11 92.1(4) 2_656 . ?
O15 Tb3 O11 70.1(3) 2_566 . ?
O21 Tb3 O11 130.2(3) . . ?
O19 Tb3 O11 66.3(3) 2_567 . ?
O12 Tb3 O11 51.6(3) . . ?
O17 Tb3 O11 141.0(3) . . ?
O16 Tb3 O11 137.7(3) . . ?
O10 Tb2 O7 87.7(5) 2_656 . ?
O10 Tb2 O2 73.7(4) 2_656 . ?
O7 Tb2 O2 113.0(3) . . ?
O10 Tb2 O11 70.4(4) 2_656 . ?
O7 Tb2 O11 78.4(3) . . ?
O2 Tb2 O11 141.8(3) . . ?
O10 Tb2 O29 132.6(5) 2_656 1_445 ?
O7 Tb2 O29 81.7(3) . 1_445 ?
O2 Tb2 O29 68.6(4) . 1_445 ?
O11 Tb2 O29 148.8(3) . 1_445 ?
O10 Tb2 O20 121.6(5) 2_656 2_567 ?
O7 Tb2 O20 150.6(4) . 2_567 ?
O2 Tb2 O20 80.3(3) . 2_567 ?
O11 Tb2 O20 107.8(3) . 2_567 ?
O29 Tb2 O20 79.3(3) 1_445 2_567 ?
O10 Tb2 O31 145.5(4) 2_656 . ?
O7 Tb2 O31 81.8(4) . . ?
O2 Tb2 O31 140.4(3) . . ?
O11 Tb2 O31 75.3(3) . . ?
O29 Tb2 O31 78.3(4) 1_445 . ?
O20 Tb2 O31 72.6(4) 2_567 . ?
O10 Tb2 O19 82.8(5) 2_656 2_567 ?
O7 Tb2 O19 142.6(3) . 2_567 ?
O2 Tb2 O19 98.8(3) . 2_567 ?
O11 Tb2 O19 64.3(3) . 2_567 ?
O29 Tb2 O19 129.9(3) 1_445 2_567 ?
O20 Tb2 O19 50.7(2) 2_567 2_567 ?
O31 Tb2 O19 85.9(3) . 2_567 ?
O10 Tb2 C56 106.3(5) 2_656 2_567 ?
O7 Tb2 C56 151.9(4) . 2_567 ?
O2 Tb2 C56 94.5(3) . 2_567 ?
O11 Tb2 C56 83.4(3) . 2_567 ?
O29 Tb2 C56 104.4(3) 1_445 2_567 ?
O20 Tb2 C56 25.7(3) 2_567 2_567 ?
O31 Tb2 C56 72.8(4) . 2_567 ?
O19 Tb2 C56 26.1(3) 2_567 2_567 ?
O27 Tb1 O6 90.9(4) 1_545 . ?
O27 Tb1 O4 88.2(4) 1_545 2_557 ?
O6 Tb1 O4 162.0(3) . 2_557 ?
O27 Tb1 O24 88.3(3) 1_545 2_656 ?
O6 Tb1 O24 82.3(3) . 2_656 ?
O4 Tb1 O24 79.7(3) 2_557 2_656 ?
O27 Tb1 O1 82.3(4) 1_545 . ?
O6 Tb1 O1 124.4(3) . . ?
O4 Tb1 O1 73.3(3) 2_557 . ?
O24 Tb1 O1 151.6(3) 2_656 . ?
O27 Tb1 O30 171.5(3) 1_545 1_445 ?
O6 Tb1 O30 93.7(3) . 1_445 ?
O4 Tb1 O30 85.3(3) 2_557 1_445 ?
O24 Tb1 O30 85.2(3) 2_656 1_445 ?
O1 Tb1 O30 100.9(4) . 1_445 ?
O27 Tb1 O29 137.7(3) 1_545 1_445 ?
O6 Tb1 O29 74.7(3) . 1_445 ?
O4 Tb1 O29 117.1(3) 2_557 1_445 ?
O24 Tb1 O29 127.3(3) 2_656 1_445 ?
O1 Tb1 O29 74.4(4) . 1_445 ?
O30 Tb1 O29 50.7(3) 1_445 1_445 ?
O27 Tb1 O2 77.6(3) 1_545 . ?
O6 Tb1 O2 74.4(3) . . ?
O4 Tb1 O2 122.8(3) 2_557 . ?
O24 Tb1 O2 152.3(3) 2_656 . ?
O1 Tb1 O2 50.2(3) . . ?
O30 Tb1 O2 110.6(3) 1_445 . ?
O29 Tb1 O2 60.4(3) 1_445 . ?
O27 Tb1 C84 161.9(4) 1_545 1_445 ?
O6 Tb1 C84 88.6(4) . 1_445 ?
O4 Tb1 C84 97.8(4) 2_557 1_445 ?
O24 Tb1 C84 109.5(4) 2_656 1_445 ?
O1 Tb1 C84 83.1(4) . 1_445 ?
O30 Tb1 C84 25.8(3) 1_445 1_445 ?
O29 Tb1 C84 25.9(3) 1_445 1_445 ?
O2 Tb1 C84 84.9(4) . 1_445 ?
C61 C59 C58 121.4(12) . . ?
O22 C57 O21 122.1(11) . . ?
O22 C57 C58 118.5(11) . . ?
O21 C57 C58 119.4(11) . . ?
C61 C63 O23 124.6(11) . . ?
C61 C63 C62 121.2(12) . . ?
O23 C63 C62 114.1(12) . . ?
C59 C58 C60 118.6(11) . . ?
C59 C58 C57 122.3(11) . . ?
C60 C58 C57 119.1(10) . . ?
C59 C61 C63 119.7(12) . . ?
C62 C60 C58 122.0(11) . . ?
C60 C62 C63 117.1(13) . . ?
C57 O22 Tb4 99.0(8) . . ?
C57 O21 Tb3 152.6(8) . . ?
C57 O21 Tb4 87.6(7) . . ?
Tb3 O21 Tb4 106.4(3) . . ?
C63 O23 C64 119.6(11) . . ?
C1 O2 Tb2 132.5(9) . . ?
C1 O2 Tb1 85.9(8) . . ?
Tb2 O2 Tb1 101.1(4) . . ?
C43 O17 Tb4 131.9(8) . . ?
C43 O17 Tb3 91.5(6) . . ?
Tb4 O17 Tb3 108.0(3) . . ?
C43 O16 Tb3 91.0(8) . . ?
C29 O12 Tb3 96.6(7) . . ?
C29 O11 Tb2 141.5(7) . . ?
C29 O11 Tb3 90.9(7) . . ?
Tb2 O11 Tb3 106.0(3) . . ?
C15 O7 Tb2 112.5(9) . . ?
C15 O6 Tb1 144.3(10) . . ?
C49 O18 C50 120.8(10) . . ?
C1 O1 Tb1 102.6(8) . . ?
O16 C43 O17 123.1(11) . . ?
O16 C43 C44 119.7(12) . . ?
O17 C43 C44 117.3(10) . . ?
O12 C29 O11 119.9(12) . . ?
O12 C29 C30 119.8(11) . . ?
O11 C29 C30 120.3(11) . . ?
C46 C44 C45 119.1(11) . . ?
C46 C44 C43 119.7(12) . . ?
C45 C44 C43 121.1(11) . . ?
C31 C30 C32 121.7(12) . . ?
C31 C30 C29 119.1(11) . . ?
C32 C30 C29 119.2(12) . . ?
C30 C31 C33 119.2(12) . . ?
C44 C45 C48 120.7(12) . . ?
C49 C47 C46 121.3(12) . . ?
C51 C50 C52 121.3(12) . . ?
C51 C50 O18 119.3(14) . . ?
C52 C50 O18 118.9(13) . . ?
O6 C15 O7 123.0(12) . . ?
O6 C15 C16 118.4(13) . . ?
O7 C15 C16 118.6(13) . . ?
C30 C32 C34 118.8(13) . . ?
C20 C18 C16 121.9(13) . . ?
C44 C46 C47 119.3(13) . . ?
C35 C33 C31 118.6(14) . . ?
C47 C49 C48 121.3(11) . . ?
C47 C49 O18 124.0(12) . . ?
C48 C49 O18 114.7(12) . . ?
C17 C16 C18 118.7(12) . . ?
C17 C16 C15 122.1(14) . . ?
C18 C16 C15 119.2(12) . . ?
C35 C34 C32 121.2(13) . . ?
C34 C35 O13 117.9(13) . . ?
C34 C35 C33 120.4(14) . . ?
O13 C35 C33 121.5(15) . . ?
C54 C52 C50 120.2(12) . . ?
C16 C17 C19 121.4(14) . . ?
C21 C20 C18 117.9(15) . . ?
C49 C48 C45 118.2(13) . . ?
C50 C51 C53 119.5(14) . . ?
C70 O24 Tb1 135.9(9) . 2_656 ?
C71 O26 Tb4 145.0(10) . . ?
C35 O13 C36 121.0(10) . . ?
C55 C53 C51 119.8(12) . . ?
O26 C71 O27 114.7(15) . . ?
O26 C71 C72 128.0(15) . . ?
O27 C71 C72 117.2(12) . . ?
C73 C72 C71 123.5(16) . . ?
C73 C72 C74 118.6(15) . . ?
C71 C72 C74 117.8(13) . . ?
C37 C36 C38 124.1(14) . . ?
C37 C36 O13 114.7(12) . . ?
C38 C36 O13 120.9(13) . . ?
C13 C11 C9 119.8(14) . . ?
C4 C2 C3 118.7(12) . . ?
C4 C2 C1 122.4(12) . . ?
C3 C2 C1 118.9(12) . . ?
C2 C4 C6 122.7(13) . . ?
C4 C6 C7 118.0(14) . . ?
O1 C1 O2 121.3(13) . . ?
O1 C1 C2 121.5(13) . . ?
O2 C1 C2 117.2(12) . . ?
C5 C7 C6 121.5(14) . . ?
C5 C7 O3 120.8(15) . . ?
C6 C7 O3 117.6(14) . . ?
C55 C54 C52 119.0(13) . . ?
C5 C3 C2 118.8(14) . . ?
C8 O3 C7 116.2(12) . . ?
C10 C8 O3 122.8(14) . . ?
C10 C8 C9 118.9(13) . . ?
O3 C8 C9 118.3(16) . . ?
C36 C38 C40 115.3(12) . . ?
O8 C21 C20 117.6(16) . . ?
O8 C21 C19 121.9(15) . . ?
C20 C21 C19 120.5(13) . . ?
C17 C19 C21 119.5(14) . . ?
C24 C22 C23 125.3(16) . . ?
C24 C22 O8 118.7(19) . . ?
C23 C22 O8 115.5(19) . . ?
C22 C23 C25 116.1(14) . . ?
C81 C79 C78 117.8(15) . . ?
C78 C80 C82 121.8(15) . . ?
C80 C78 C79 120.8(16) . . ?
C80 C78 O28 125.7(14) . . ?
C79 C78 O28 113.5(15) . . ?
C27 C25 C23 119.2(15) . . ?
C7 C5 C3 120.3(15) . . ?
C77 O28 C78 117.9(14) . . ?
C28 O10 Tb2 159.7(14) . 2_656 ?
O9 C28 O10 124.2(15) . . ?
O9 C28 C27 117.9(16) . . ?
O10 C28 C27 117.7(17) . . ?
C21 O8 C22 118.6(13) . . ?
C72 C73 C76 121.7(17) . . ?
C73 C76 C77 118.5(16) . . ?
C75 C77 O28 122(2) . . ?
C75 C77 C76 121.7(17) . . ?
O28 C77 C76 116.8(17) . . ?
C75 C74 C72 121.5(17) . . ?
C74 C75 C77 118(2) . . ?

_refine_diff_density_max         1.995
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.171


# SQUEEZE RESULTS (Version =  30715)
# 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 0.078 -0.045 0.430 1869 553 ' '
2 0.079 0.526 0.508 13 0 ' '
3 0.921 0.474 0.492 13 0 ' '
_platon_squeeze_void_probe_radius 1.20
_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_6
_audit_block_doi                 10.5517/cc1j7h5f
_database_code_depnum_ccdc_archive 'CCDC 1407374'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 Dy4 N O32'
_chemical_formula_sum            'C84 H52 Dy4 N O32'
_chemical_formula_weight         2223.26

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.189(3)
_cell_length_b                   15.232(2)
_cell_length_c                   23.855(4)
_cell_angle_alpha                85.890(3)
_cell_angle_beta                 79.971(3)
_cell_angle_gamma                86.842(3)
_cell_volume                     5415.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4635
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.08

_exptl_crystal_description       COLUMNAR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27548
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.342
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             19088
_reflns_number_gt                11121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0076P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18940
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5006(7) 1.0100(7) 0.7761(4) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.5998(6) 0.9905(6) 0.7519(4) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.6233(7) 0.9390(6) 0.7067(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.5799 0.9104 0.6928 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7121(8) 0.9299(7) 0.6819(5) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.7274 0.8956 0.6506 0.099 Uiso 1 1 calc R U . . .
C5 C 0.7789(8) 0.9698(7) 0.7017(5) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.7557(8) 1.0180(8) 0.7496(5) 0.092(4) Uani 1 1 d . . . . .
H6 H 0.8001 1.0411 0.7657 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6659(8) 1.0320(7) 0.7737(5) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.6500 1.0685 0.8039 0.092 Uiso 1 1 calc R U . . .
C8 C 0.9311(8) 1.0084(8) 0.6901(5) 0.075(3) Uani 1 1 d . . . . .
C9 C 0.9991(9) 0.9675(7) 0.7094(5) 0.077(3) Uani 1 1 d . . . . .
H9 H 1.0012 0.9064 0.7152 0.093 Uiso 1 1 calc R U . . .
C10 C 1.0664(7) 1.0149(6) 0.7207(4) 0.063(3) Uani 1 1 d . . . . .
H10 H 1.1143 0.9847 0.7341 0.076 Uiso 1 1 calc R U . . .
C11 C 1.0672(7) 1.1032(7) 0.7135(4) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.9951(7) 1.1437(7) 0.6921(5) 0.085(4) Uani 1 1 d . . . . .
H12 H 0.9928 1.2046 0.6854 0.102 Uiso 1 1 calc R U . . .
C13 C 0.9279(9) 1.0971(8) 0.6806(6) 0.115(5) Uani 1 1 d . . . . .
H13 H 0.8800 1.1256 0.6663 0.138 Uiso 1 1 calc R U . . .
C14 C 1.1379(8) 1.1543(7) 0.7302(4) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.3259(8) 0.9761(6) 0.6809(4) 0.073(3) Uani 1 1 d . . . . .
C16 C 0.3230(7) 0.9316(6) 0.6279(4) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.2709(7) 0.8629(6) 0.6287(4) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.2385 0.8412 0.6632 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2649(8) 0.8248(7) 0.5800(5) 0.083(4) Uani 1 1 d . . . . .
H18 H 0.2271 0.7785 0.5810 0.100 Uiso 1 1 calc R U . . .
C19 C 0.3144(8) 0.8544(8) 0.5295(5) 0.077(4) Uani 1 1 d . . . . .
C20 C 0.3660(9) 0.9207(9) 0.5257(5) 0.098(5) Uani 1 1 d . . . . .
H20 H 0.3973 0.9412 0.4906 0.118 Uiso 1 1 calc R U . . .
C21 C 0.3735(8) 0.9603(8) 0.5755(5) 0.096(4) Uani 1 1 d . . . . .
H21 H 0.4123 1.0059 0.5739 0.116 Uiso 1 1 calc R U . . .
C22 C 0.3797(8) 0.7995(9) 0.4425(5) 0.080(4) Uani 1 1 d . . . . .
C23 C 0.4512(9) 0.7478(9) 0.4598(5) 0.100(4) Uani 1 1 d . . . . .
H23 H 0.4479 0.7250 0.4973 0.120 Uiso 1 1 calc R U . . .
C24 C 0.5246(8) 0.7322(7) 0.4204(4) 0.093(4) Uani 1 1 d . . . . .
H24 H 0.5715 0.6972 0.4315 0.112 Uiso 1 1 calc R U . . .
C25 C 0.5335(7) 0.7656(6) 0.3645(4) 0.054(3) Uani 1 1 d . . . . .
C26 C 0.4620(8) 0.8131(7) 0.3502(5) 0.076(3) Uani 1 1 d . . . . .
H26 H 0.4662 0.8359 0.3127 0.092 Uiso 1 1 calc R U . . .
C27 C 0.3817(9) 0.8309(8) 0.3876(6) 0.098(4) Uani 1 1 d . . . . .
H27 H 0.3332 0.8620 0.3756 0.117 Uiso 1 1 calc R U . . .
C28 C 0.6188(8) 0.7481(6) 0.3251(4) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.2993(7) 0.9390(6) 0.8895(4) 0.058(3) Uani 1 1 d . . . . .
C30 C 0.2661(7) 0.9652(6) 0.9487(4) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.2915(7) 0.9140(7) 0.9930(4) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.3263 0.8625 0.9859 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2651(8) 0.9388(8) 1.0489(4) 0.094(4) Uani 1 1 d . . . . .
H32 H 0.2823 0.9041 1.0791 0.113 Uiso 1 1 calc R U . . .
C33 C 0.2133(8) 1.0153(9) 1.0589(5) 0.083(4) Uani 1 1 d . . . . .
C34 C 0.1871(7) 1.0670(7) 1.0153(4) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.1533 1.1190 1.0225 0.089 Uiso 1 1 calc R U . . .
C35 C 0.2121(7) 1.0407(6) 0.9592(4) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.1924 1.0740 0.9291 0.074 Uiso 1 1 calc R U . . .
C36 C 0.1094(9) 1.0816(10) 1.1313(5) 0.092(4) Uani 1 1 d . . . . .
C37 C 0.0322(10) 1.0439(8) 1.1279(5) 0.095(4) Uani 1 1 d . . . . .
H37 H 0.0327 0.9892 1.1128 0.114 Uiso 1 1 calc R U . . .
C38 C -0.0492(8) 1.0896(7) 1.1478(5) 0.082(3) Uani 1 1 d . . . . .
H38 H -0.1030 1.0655 1.1449 0.098 Uiso 1 1 calc R U . . .
C39 C -0.0501(7) 1.1690(6) 1.1712(4) 0.053(3) Uani 1 1 d . . . . .
C40 C 0.0307(9) 1.2047(7) 1.1729(4) 0.083(4) Uani 1 1 d . . . . .
H40 H 0.0314 1.2589 1.1885 0.099 Uiso 1 1 calc R U . . .
C41 C 0.1099(8) 1.1617(9) 1.1522(5) 0.099(4) Uani 1 1 d . . . . .
H41 H 0.1639 1.1876 1.1524 0.119 Uiso 1 1 calc R U . . .
C42 C -0.1367(9) 1.2128(8) 1.1968(4) 0.074(4) Uani 1 1 d . . . . .
C43 C 0.2749(8) 0.6557(6) 0.8776(4) 0.060(3) Uani 1 1 d . . . . .
C44 C 0.2967(7) 0.6666(6) 0.9347(4) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.2290(7) 0.6663(6) 0.9817(4) 0.062(3) Uani 1 1 d . . . . .
H45 H 0.1702 0.6596 0.9772 0.074 Uiso 1 1 calc R U . . .
C46 C 0.2485(8) 0.6758(6) 1.0342(4) 0.064(3) Uani 1 1 d . . . . .
H46 H 0.2033 0.6737 1.0660 0.077 Uiso 1 1 calc R U . . .
C47 C 0.3344(9) 0.6884(6) 1.0407(4) 0.066(3) Uani 1 1 d . . . . .
C48 C 0.4059(8) 0.6892(6) 0.9954(4) 0.068(3) Uani 1 1 d . . . . .
H48 H 0.4644 0.6956 1.0008 0.081 Uiso 1 1 calc R U . . .
C49 C 0.3850(7) 0.6799(6) 0.9420(4) 0.061(3) Uani 1 1 d . . . . .
H49 H 0.4302 0.6826 0.9102 0.073 Uiso 1 1 calc R U . . .
C50 C 0.4188(7) 0.6688(7) 1.1178(4) 0.063(3) Uani 1 1 d . . . . .
C51 C 0.4496(7) 0.5854(7) 1.1087(4) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.4266 0.5526 1.0836 0.090 Uiso 1 1 calc R U . . .
C52 C 0.5159(7) 0.5497(6) 1.1374(4) 0.067(3) Uani 1 1 d . . . . .
H52 H 0.5368 0.4917 1.1322 0.080 Uiso 1 1 calc R U . . .
C53 C 0.5526(6) 0.5999(6) 1.1747(4) 0.047(2) Uani 1 1 d . . . . .
C54 C 0.5203(7) 0.6860(6) 1.1798(4) 0.059(3) Uani 1 1 d . . . . .
H54 H 0.5451 0.7209 1.2029 0.071 Uiso 1 1 calc R U . . .
C55 C 0.4543(7) 0.7222(7) 1.1529(4) 0.065(3) Uani 1 1 d . . . . .
H55 H 0.4334 0.7802 1.1576 0.079 Uiso 1 1 calc R U . . .
C56 C 0.6273(6) 0.5620(6) 1.2050(4) 0.047(2) Uani 1 1 d . . . . .
C57 C 0.2351(6) 0.5619(6) 0.6578(4) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.2598(7) 0.5505(6) 0.5946(3) 0.050(2) Uani 1 1 d . . . . .
C59 C 0.3278(7) 0.4923(6) 0.5738(4) 0.063(3) Uani 1 1 d . . . . .
H59 H 0.3583 0.4588 0.5990 0.076 Uiso 1 1 calc R U . . .
C60 C 0.3514(7) 0.4826(6) 0.5166(4) 0.068(3) Uani 1 1 d . . . . .
H60 H 0.3994 0.4450 0.5030 0.081 Uiso 1 1 calc R U . . .
C61 C 0.3041(8) 0.5284(7) 0.4795(4) 0.077(3) Uani 1 1 d . . . . .
C62 C 0.2347(7) 0.5874(7) 0.4979(4) 0.074(3) Uani 1 1 d . . . . .
H62 H 0.2031 0.6194 0.4726 0.088 Uiso 1 1 calc R U . . .
C63 C 0.2146(7) 0.5963(6) 0.5565(4) 0.068(3) Uani 1 1 d . . . . .
H63 H 0.1680 0.6354 0.5704 0.082 Uiso 1 1 calc R U . . .
C64 C 0.3822(8) 0.4582(9) 0.3985(4) 0.072(3) Uani 1 1 d . . . . .
C65 C 0.3706(8) 0.3689(8) 0.4014(5) 0.098(4) Uani 1 1 d . . . . .
H65 H 0.3186 0.3465 0.4229 0.118 Uiso 1 1 calc R U . . .
C66 C 0.4335(8) 0.3126(7) 0.3736(5) 0.098(5) Uani 1 1 d . . . . .
H66 H 0.4236 0.2526 0.3763 0.117 Uiso 1 1 calc R U . . .
C67 C 0.5104(6) 0.3428(6) 0.3420(4) 0.054(3) Uani 1 1 d . . . . .
C68 C 0.5249(7) 0.4299(7) 0.3375(4) 0.070(3) Uani 1 1 d . . . . .
H68 H 0.5769 0.4515 0.3156 0.084 Uiso 1 1 calc R U . . .
C69 C 0.4582(9) 0.4883(7) 0.3672(5) 0.092(4) Uani 1 1 d . . . . .
H69 H 0.4677 0.5483 0.3647 0.110 Uiso 1 1 calc R U . . .
C70 C 0.5736(7) 0.2823(7) 0.3072(4) 0.054(3) Uani 1 1 d . . . . .
C71 C 0.0647(7) 0.4609(6) 0.7963(4) 0.048(2) Uani 1 1 d . . . . .
C72 C -0.0141(6) 0.4954(5) 0.8351(3) 0.045(2) Uani 1 1 d . . . . .
C73 C -0.0975(6) 0.4683(6) 0.8306(4) 0.059(3) Uani 1 1 d . . . . .
H73 H -0.1031 0.4294 0.8032 0.071 Uiso 1 1 calc R U . . .
C74 C -0.1714(7) 0.4978(7) 0.8657(4) 0.068(3) Uani 1 1 d . . . . .
H74 H -0.2273 0.4791 0.8620 0.082 Uiso 1 1 calc R U . . .
C75 C -0.1648(7) 0.5560(6) 0.9074(4) 0.055(3) Uani 1 1 d . . . . .
C76 C -0.0819(7) 0.5852(6) 0.9117(4) 0.053(3) Uani 1 1 d . . . . .
H76 H -0.0766 0.6247 0.9387 0.064 Uiso 1 1 calc R U . . .
C77 C -0.0076(6) 0.5554(6) 0.8757(3) 0.051(2) Uani 1 1 d . . . . .
H77 H 0.0482 0.5756 0.8783 0.061 Uiso 1 1 calc R U . . .
C78 C -0.2481(7) 0.6219(7) 0.9914(4) 0.059(3) Uani 1 1 d . . . . .
C79 C -0.2908(7) 0.7005(7) 0.9994(4) 0.071(3) Uani 1 1 d . . . . .
H79 H -0.3190 0.7286 0.9710 0.085 Uiso 1 1 calc R U . . .
C80 C -0.2925(7) 0.7394(6) 1.0502(4) 0.065(3) Uani 1 1 d . . . . .
H80 H -0.3229 0.7936 1.0560 0.078 Uiso 1 1 calc R U . . .
C81 C -0.2501(6) 0.6993(6) 1.0921(4) 0.050(2) Uani 1 1 d . . . . .
C82 C -0.2107(6) 0.6172(6) 1.0840(4) 0.057(3) Uani 1 1 d . . . . .
H82 H -0.1845 0.5878 1.1129 0.068 Uiso 1 1 calc R U . . .
C83 C -0.2094(7) 0.5769(6) 1.0333(4) 0.064(3) Uani 1 1 d . . . . .
H83 H -0.1829 0.5209 1.0280 0.077 Uiso 1 1 calc R U . . .
C84 C -0.2480(7) 0.7435(6) 1.1472(4) 0.049(2) Uani 1 1 d . . . . .
Dy1 Dy 0.32704(3) 1.08712(3) 0.77615(2) 0.04694(13) Uani 1 1 d . . . . .
Dy2 Dy 0.35613(3) 0.83129(3) 0.78788(2) 0.05614(15) Uani 1 1 d . . . . .
Dy3 Dy 0.24010(3) 0.60743(3) 0.77000(2) 0.04407(13) Uani 1 1 d . . . . .
Dy4 Dy 0.21394(3) 0.36015(3) 0.73125(2) 0.04439(13) Uani 1 1 d . . . . .
O1 O 0.4763(5) 1.0823(4) 0.7985(3) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.4428(5) 0.9563(5) 0.7696(3) 0.076(2) Uani 1 1 d . . . . .
O3 O 0.8647(5) 0.9581(5) 0.6763(4) 0.106(3) Uani 1 1 d . . . . .
O4 O 1.1411(4) 1.2350(4) 0.7138(3) 0.0600(18) Uani 1 1 d . . . . .
O5 O 1.1915(5) 1.1129(4) 0.7594(3) 0.068(2) Uani 1 1 d . . . . .
O6 O 0.3585(5) 1.0504(4) 0.6787(3) 0.082(3) Uani 1 1 d . . . . .
O7 O 0.2945(4) 0.9385(4) 0.7292(2) 0.0601(18) Uani 1 1 d . . . . .
O8 O 0.3038(5) 0.8165(6) 0.4808(3) 0.113(3) Uani 1 1 d . . . . .
O9 O 0.6284(5) 0.7877(4) 0.2755(2) 0.068(2) Uani 1 1 d . . . . .
O10 O 0.6765(5) 0.6921(4) 0.3402(3) 0.067(2) Uani 1 1 d . . . . .
O11 O 0.2780(5) 0.9897(4) 0.8490(2) 0.071(2) Uani 1 1 d . . . . .
O12 O 0.3435(5) 0.8681(4) 0.8813(3) 0.077(2) Uani 1 1 d . . . . .
O13 O 0.1918(6) 1.0403(7) 1.1145(3) 0.138(4) Uani 1 1 d . . . . .
O14 O -0.1321(6) 1.2840(6) 1.2186(3) 0.101(3) Uani 1 1 d . . . . .
O15 O -0.2058(6) 1.1754(6) 1.1912(4) 0.107(3) Uani 1 1 d . . . . .
O16 O 0.3242(5) 0.6915(4) 0.8333(3) 0.067(2) Uani 1 1 d . . . . .
O17 O 0.2090(5) 0.6142(4) 0.8717(2) 0.0632(19) Uani 1 1 d . . . . .
O18 O 0.3460(5) 0.7079(5) 1.0945(3) 0.088(2) Uani 1 1 d . . . . .
O19 O 0.6599(5) 0.6114(4) 1.2344(3) 0.0602(18) Uani 1 1 d . . . . .
O20 O 0.6494(4) 0.4826(4) 1.2008(3) 0.0605(18) Uani 1 1 d . . . . .
O21 O 0.1899(5) 0.6279(4) 0.6755(2) 0.069(2) Uani 1 1 d . . . . .
O22 O 0.2655(4) 0.5030(4) 0.6917(2) 0.0471(15) Uani 1 1 d . . . . .
O23 O 0.3198(6) 0.5216(5) 0.4213(3) 0.097(3) Uani 1 1 d . . . . .
O24 O 0.6493(5) 0.3079(4) 0.2830(3) 0.078(2) Uani 1 1 d . . . . .
O25 O 0.5526(5) 0.2067(5) 0.3009(3) 0.084(2) Uani 1 1 d . . . . .
O26 O 0.1411(4) 0.4953(4) 0.7948(2) 0.0556(17) Uani 1 1 d . . . . .
O27 O 0.0602(4) 0.3966(4) 0.7693(3) 0.071(2) Uani 1 1 d . . . . .
O28 O -0.2476(5) 0.5852(5) 0.9390(3) 0.077(2) Uani 1 1 d . . . . .
O29 O -0.2013(5) 0.7093(4) 1.1799(3) 0.0634(19) Uani 1 1 d . . . . .
O30 O -0.2937(5) 0.8148(4) 1.1539(2) 0.0618(19) Uani 1 1 d . . . . .
O31 O 0.5050(6) 0.7654(5) 0.8076(3) 0.123(3) Uani 1 1 d . . . . .
H31A H 0.5464 0.7256 0.8077 0.147 Uiso 1 1 d R U . . .
H31B H 0.5200 0.8091 0.8236 0.147 Uiso 1 1 d R U . . .
O32 O 0.1366(6) 0.3967(4) 0.6502(3) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.0826 0.4142 0.6497 0.127 Uiso 1 1 d R U . . .
H32B H 0.1595 0.3827 0.6167 0.127 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.268(11) . ?
C1 O2 1.269(11) . ?
C1 C2 1.537(13) . ?
C2 C3 1.365(12) . ?
C2 C7 1.406(13) . ?
C3 C4 1.378(13) . ?
C4 C5 1.379(14) . ?
C5 O3 1.346(12) . ?
C5 C6 1.385(14) . ?
C6 C7 1.395(14) . ?
C8 C9 1.311(15) . ?
C8 C13 1.354(15) . ?
C8 O3 1.397(12) . ?
C9 C10 1.358(13) . ?
C10 C11 1.345(12) . ?
C11 C12 1.384(14) . ?
C11 C14 1.484(14) . ?
C12 C13 1.351(14) . ?
C14 O4 1.264(10) . ?
C14 O5 1.274(12) . ?
C15 O6 1.253(10) . ?
C15 O7 1.277(10) . ?
C15 C16 1.485(13) . ?
C16 C17 1.344(12) . ?
C16 C21 1.402(12) . ?
C17 C18 1.354(13) . ?
C18 C19 1.366(13) . ?
C19 C20 1.301(13) . ?
C19 O8 1.370(12) . ?
C20 C21 1.394(14) . ?
C22 C27 1.357(15) . ?
C22 O8 1.366(12) . ?
C22 C23 1.410(17) . ?
C23 C24 1.349(13) . ?
C24 C25 1.379(12) . ?
C25 C26 1.352(14) . ?
C25 C28 1.486(13) . ?
C26 C27 1.406(14) . ?
C28 O9 1.277(11) . ?
C28 O10 1.268(12) . ?
C29 O12 1.249(11) . ?
C29 O11 1.267(11) . ?
C29 C30 1.489(12) . ?
C30 C31 1.365(12) . ?
C30 C35 1.387(12) . ?
C31 C32 1.397(13) . ?
C32 C33 1.380(15) . ?
C33 C34 1.362(14) . ?
C33 O13 1.385(11) . ?
C34 C35 1.407(12) . ?
C36 C41 1.352(17) . ?
C36 C37 1.352(16) . ?
C36 O13 1.377(13) . ?
C37 C38 1.409(15) . ?
C38 C39 1.366(13) . ?
C39 C40 1.377(14) . ?
C39 C42 1.494(14) . ?
C40 C41 1.369(15) . ?
C42 O14 1.246(12) . ?
C42 O15 1.253(14) . ?
C43 O17 1.245(11) . ?
C43 O16 1.289(10) . ?
C43 C44 1.479(13) . ?
C44 C45 1.382(12) . ?
C44 C49 1.410(13) . ?
C45 C46 1.358(12) . ?
C46 C47 1.364(14) . ?
C47 O18 1.381(11) . ?
C47 C48 1.392(14) . ?
C48 C49 1.385(12) . ?
C50 C51 1.349(13) . ?
C50 C55 1.399(13) . ?
C50 O18 1.408(12) . ?
C51 C52 1.382(13) . ?
C52 C53 1.416(12) . ?
C53 C54 1.380(12) . ?
C53 C56 1.515(12) . ?
C54 C55 1.355(13) . ?
C56 O19 1.242(10) . ?
C56 O20 1.244(10) . ?
C57 O21 1.243(10) . ?
C57 O22 1.285(10) . ?
C57 C58 1.509(11) . ?
C58 C63 1.362(12) . ?
C58 C59 1.372(12) . ?
C59 C60 1.365(11) . ?
C60 C61 1.365(14) . ?
C61 C62 1.379(13) . ?
C61 O23 1.378(11) . ?
C62 C63 1.393(12) . ?
C64 C69 1.345(14) . ?
C64 O23 1.386(12) . ?
C64 C65 1.377(15) . ?
C65 C66 1.365(14) . ?
C66 C67 1.359(12) . ?
C67 C68 1.350(12) . ?
C67 C70 1.481(12) . ?
C68 C69 1.435(14) . ?
C70 O24 1.262(10) . ?
C70 O25 1.238(10) . ?
C70 Dy2 2.966(9) 2_666 ?
C71 O27 1.222(10) . ?
C71 O26 1.293(10) . ?
C71 C72 1.476(12) . ?
C72 C73 1.378(12) . ?
C72 C77 1.398(11) . ?
C73 C74 1.354(12) . ?
C74 C75 1.400(12) . ?
C75 C76 1.379(12) . ?
C75 O28 1.416(10) . ?
C76 C77 1.371(11) . ?
C78 C79 1.340(13) . ?
C78 C83 1.369(13) . ?
C78 O28 1.405(10) . ?
C79 C80 1.381(12) . ?
C80 C81 1.373(12) . ?
C81 C82 1.367(12) . ?
C81 C84 1.526(12) . ?
C82 C83 1.393(12) . ?
C84 O29 1.216(11) . ?
C84 O30 1.260(11) . ?
Dy1 O5 2.175(8) 1_455 ?
Dy1 O11 2.254(6) . ?
Dy1 O9 2.264(5) 2_676 ?
Dy1 O30 2.291(6) 2_577 ?
Dy1 O6 2.391(6) . ?
Dy1 O1 2.414(7) . ?
Dy1 O2 2.579(8) . ?
Dy1 O7 2.701(6) . ?
Dy2 O15 2.257(9) 2_577 ?
Dy2 O12 2.310(6) . ?
Dy2 O7 2.337(7) . ?
Dy2 O2 2.346(7) . ?
Dy2 O16 2.354(6) . ?
Dy2 O25 2.410(6) 2_666 ?
Dy2 O31 2.528(10) . ?
Dy2 O24 2.818(7) 2_666 ?
Dy2 C70 2.966(9) 2_666 ?
Dy3 O14 2.261(8) 2_577 ?
Dy3 O20 2.280(6) 2_667 ?
Dy3 O24 2.313(6) 2_666 ?
Dy3 O26 2.315(6) . ?
Dy3 O17 2.398(6) . ?
Dy3 O21 2.497(6) . ?
Dy3 O22 2.505(5) . ?
Dy3 O16 2.585(6) . ?
Dy4 O29 2.281(6) 2_567 ?
Dy4 O19 2.285(7) 2_667 ?
Dy4 O10 2.316(6) 2_666 ?
Dy4 O4 2.353(6) 1_445 ?
Dy4 O27 2.403(6) . ?
Dy4 O32 2.447(8) . ?
Dy4 O22 2.424(5) . ?
Dy4 O26 2.715(6) . ?
O4 Dy4 2.353(6) 1_665 ?
O5 Dy1 2.175(8) 1_655 ?
O9 Dy1 2.264(5) 2_676 ?
O10 Dy4 2.316(6) 2_666 ?
O14 Dy3 2.261(8) 2_577 ?
O15 Dy2 2.257(9) 2_577 ?
O19 Dy4 2.285(7) 2_667 ?
O20 Dy3 2.279(6) 2_667 ?
O24 Dy3 2.313(6) 2_666 ?
O24 Dy2 2.818(7) 2_666 ?
O25 Dy2 2.410(6) 2_666 ?
O29 Dy4 2.281(6) 2_567 ?
O30 Dy1 2.291(6) 2_577 ?

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
O1 C1 O2 120.2(10) . . ?
O1 C1 C2 120.0(10) . . ?
O2 C1 C2 119.5(9) . . ?
C3 C2 C7 120.1(9) . . ?
C3 C2 C1 120.3(9) . . ?
C7 C2 C1 119.4(10) . . ?
C2 C3 C4 119.4(10) . . ?
C5 C4 C3 122.3(11) . . ?
C4 C5 O3 120.0(11) . . ?
C4 C5 C6 118.3(11) . . ?
O3 C5 C6 121.7(11) . . ?
C7 C6 C5 120.4(11) . . ?
C6 C7 C2 119.2(10) . . ?
C9 C8 C13 120.8(12) . . ?
C9 C8 O3 118.6(11) . . ?
C13 C8 O3 120.5(12) . . ?
C8 C9 C10 119.6(11) . . ?
C11 C10 C9 123.2(11) . . ?
C10 C11 C12 115.4(10) . . ?
C10 C11 C14 122.4(10) . . ?
C12 C11 C14 122.2(10) . . ?
C13 C12 C11 121.8(11) . . ?
C12 C13 C8 119.2(12) . . ?
O4 C14 O5 125.0(10) . . ?
O4 C14 C11 117.7(11) . . ?
O5 C14 C11 117.2(9) . . ?
O6 C15 O7 119.6(9) . . ?
O6 C15 C16 120.8(8) . . ?
O7 C15 C16 119.6(9) . . ?
C17 C16 C21 117.9(9) . . ?
C17 C16 C15 120.8(9) . . ?
C21 C16 C15 121.3(9) . . ?
C18 C17 C16 120.9(9) . . ?
C17 C18 C19 119.9(10) . . ?
C20 C19 C18 122.2(11) . . ?
C20 C19 O8 119.4(10) . . ?
C18 C19 O8 118.2(11) . . ?
C19 C20 C21 118.6(10) . . ?
C20 C21 C16 120.4(10) . . ?
C27 C22 O8 117.8(12) . . ?
C27 C22 C23 122.0(11) . . ?
O8 C22 C23 120.1(12) . . ?
C24 C23 C22 118.1(12) . . ?
C23 C24 C25 123.3(12) . . ?
C26 C25 C24 115.8(10) . . ?
C26 C25 C28 125.1(10) . . ?
C24 C25 C28 119.1(10) . . ?
C25 C26 C27 125.3(11) . . ?
C22 C27 C26 115.4(12) . . ?
O9 C28 O10 122.6(10) . . ?
O9 C28 C25 117.4(10) . . ?
O10 C28 C25 119.9(9) . . ?
O12 C29 O11 122.6(9) . . ?
O12 C29 C30 120.1(10) . . ?
O11 C29 C30 117.3(9) . . ?
C31 C30 C35 120.2(9) . . ?
C31 C30 C29 118.5(9) . . ?
C35 C30 C29 121.4(9) . . ?
C30 C31 C32 120.0(10) . . ?
C33 C32 C31 119.6(11) . . ?
C34 C33 C32 121.2(10) . . ?
C34 C33 O13 120.5(11) . . ?
C32 C33 O13 118.2(12) . . ?
C33 C34 C35 119.0(10) . . ?
C30 C35 C34 119.9(10) . . ?
C41 C36 C37 121.7(12) . . ?
C41 C36 O13 116.2(15) . . ?
C37 C36 O13 122.1(14) . . ?
C36 C37 C38 118.3(11) . . ?
C39 C38 C37 120.9(12) . . ?
C40 C39 C38 118.3(10) . . ?
C40 C39 C42 121.4(10) . . ?
C38 C39 C42 120.2(11) . . ?
C41 C40 C39 121.1(11) . . ?
C36 C41 C40 119.7(13) . . ?
O14 C42 O15 127.6(13) . . ?
O14 C42 C39 116.6(12) . . ?
O15 C42 C39 115.7(11) . . ?
O17 C43 O16 119.6(10) . . ?
O17 C43 C44 121.3(9) . . ?
O16 C43 C44 119.1(10) . . ?
C45 C44 C49 119.1(10) . . ?
C45 C44 C43 119.6(10) . . ?
C49 C44 C43 121.3(9) . . ?
C46 C45 C44 120.0(10) . . ?
C47 C46 C45 120.2(10) . . ?
C46 C47 O18 116.0(10) . . ?
C46 C47 C48 123.1(10) . . ?
O18 C47 C48 120.8(11) . . ?
C47 C48 C49 116.1(10) . . ?
C48 C49 C44 121.5(10) . . ?
C51 C50 C55 122.8(10) . . ?
C51 C50 O18 122.6(10) . . ?
C55 C50 O18 114.6(9) . . ?
C50 C51 C52 118.6(10) . . ?
C51 C52 C53 120.9(10) . . ?
C54 C53 C52 116.9(9) . . ?
C54 C53 C56 121.8(9) . . ?
C52 C53 C56 121.2(9) . . ?
C55 C54 C53 123.3(10) . . ?
C54 C55 C50 117.3(10) . . ?
O19 C56 O20 124.0(9) . . ?
O19 C56 C53 117.8(8) . . ?
O20 C56 C53 118.1(8) . . ?
O21 C57 O22 122.2(8) . . ?
O21 C57 C58 120.3(8) . . ?
O22 C57 C58 117.5(8) . . ?
C63 C58 C59 117.9(8) . . ?
C63 C58 C57 121.3(9) . . ?
C59 C58 C57 120.8(9) . . ?
C58 C59 C60 121.1(9) . . ?
C61 C60 C59 119.7(10) . . ?
C60 C61 C62 121.7(9) . . ?
C60 C61 O23 124.8(10) . . ?
C62 C61 O23 113.4(10) . . ?
C61 C62 C63 116.3(10) . . ?
C58 C63 C62 123.2(9) . . ?
C69 C64 O23 116.2(11) . . ?
C69 C64 C65 117.6(10) . . ?
O23 C64 C65 126.1(11) . . ?
C66 C65 C64 121.5(10) . . ?
C65 C66 C67 121.0(10) . . ?
C68 C67 C66 119.9(9) . . ?
C68 C67 C70 119.5(8) . . ?
C66 C67 C70 120.3(9) . . ?
C67 C68 C69 118.5(9) . . ?
C64 C69 C68 121.6(10) . . ?
O24 C70 O25 119.2(9) . . ?
O24 C70 C67 120.2(9) . . ?
O25 C70 C67 120.7(9) . . ?
O24 C70 Dy2 70.9(5) . 2_666 ?
O25 C70 Dy2 52.0(5) . 2_666 ?
C67 C70 Dy2 158.1(7) . 2_666 ?
O27 C71 O26 119.8(9) . . ?
O27 C71 C72 121.2(9) . . ?
O26 C71 C72 118.8(8) . . ?
C73 C72 C77 118.6(8) . . ?
C73 C72 C71 118.8(8) . . ?
C77 C72 C71 122.6(9) . . ?
C74 C73 C72 120.6(9) . . ?
C73 C74 C75 120.8(10) . . ?
C76 C75 C74 119.2(9) . . ?
C76 C75 O28 125.7(9) . . ?
C74 C75 O28 114.8(9) . . ?
C77 C76 C75 119.5(9) . . ?
C76 C77 C72 121.1(9) . . ?
C79 C78 C83 121.8(9) . . ?
C79 C78 O28 117.4(10) . . ?
C83 C78 O28 120.8(9) . . ?
C78 C79 C80 119.4(10) . . ?
C79 C80 C81 120.9(10) . . ?
C82 C81 C80 118.5(9) . . ?
C82 C81 C84 120.1(9) . . ?
C80 C81 C84 121.3(9) . . ?
C81 C82 C83 121.0(10) . . ?
C78 C83 C82 118.2(10) . . ?
O29 C84 O30 125.6(9) . . ?
O29 C84 C81 118.2(9) . . ?
O30 C84 C81 116.2(9) . . ?
O5 Dy1 O11 90.9(3) 1_455 . ?
O5 Dy1 O9 90.5(3) 1_455 2_676 ?
O11 Dy1 O9 162.8(2) . 2_676 ?
O5 Dy1 O30 87.5(2) 1_455 2_577 ?
O11 Dy1 O30 82.5(2) . 2_577 ?
O9 Dy1 O30 80.5(2) 2_676 2_577 ?
O5 Dy1 O6 83.9(3) 1_455 . ?
O11 Dy1 O6 123.3(2) . . ?
O9 Dy1 O6 73.9(2) 2_676 . ?
O30 Dy1 O6 152.8(2) 2_577 . ?
O5 Dy1 O1 171.0(2) 1_455 . ?
O11 Dy1 O1 93.0(2) . . ?
O9 Dy1 O1 83.4(2) 2_676 . ?
O30 Dy1 O1 85.0(2) 2_577 . ?
O6 Dy1 O1 100.7(3) . . ?
O5 Dy1 O2 136.8(2) 1_455 . ?
O11 Dy1 O2 73.7(2) . . ?
O9 Dy1 O2 115.9(2) 2_676 . ?
O30 Dy1 O2 128.2(2) 2_577 . ?
O6 Dy1 O2 72.8(2) . . ?
O1 Dy1 O2 52.1(2) . . ?
O5 Dy1 O7 77.3(2) 1_455 . ?
O11 Dy1 O7 73.3(2) . . ?
O9 Dy1 O7 123.61(19) 2_676 . ?
O30 Dy1 O7 150.95(19) 2_577 . ?
O6 Dy1 O7 50.40(18) . . ?
O1 Dy1 O7 111.6(2) . . ?
O2 Dy1 O7 59.8(2) . . ?
O15 Dy2 O12 84.3(3) 2_577 . ?
O15 Dy2 O7 72.1(2) 2_577 . ?
O12 Dy2 O7 113.8(2) . . ?
O15 Dy2 O2 128.6(3) 2_577 . ?
O12 Dy2 O2 82.8(2) . . ?
O7 Dy2 O2 68.4(2) . . ?
O15 Dy2 O16 72.7(3) 2_577 . ?
O12 Dy2 O16 81.5(2) . . ?
O7 Dy2 O16 139.6(2) . . ?
O2 Dy2 O16 151.8(3) . . ?
O15 Dy2 O25 125.2(3) 2_577 2_666 ?
O12 Dy2 O25 150.2(3) . 2_666 ?
O7 Dy2 O25 82.9(2) . 2_666 ?
O2 Dy2 O25 81.0(2) . 2_666 ?
O16 Dy2 O25 101.9(2) . 2_666 ?
O15 Dy2 O31 146.2(2) 2_577 . ?
O12 Dy2 O31 81.6(3) . . ?
O7 Dy2 O31 141.6(2) . . ?
O2 Dy2 O31 79.7(3) . . ?
O16 Dy2 O31 74.9(2) . . ?
O25 Dy2 O31 71.1(3) 2_666 . ?
O15 Dy2 O24 86.1(3) 2_577 2_666 ?
O12 Dy2 O24 144.55(19) . 2_666 ?
O7 Dy2 O24 95.3(2) . 2_666 ?
O2 Dy2 O24 128.5(2) . 2_666 ?
O16 Dy2 O24 63.04(19) . 2_666 ?
O25 Dy2 O24 47.9(2) 2_666 2_666 ?
O31 Dy2 O24 87.9(2) . 2_666 ?
O15 Dy2 C70 109.5(3) 2_577 2_666 ?
O12 Dy2 C70 152.1(3) . 2_666 ?
O7 Dy2 C70 93.7(2) . 2_666 ?
O2 Dy2 C70 104.7(3) . 2_666 ?
O16 Dy2 C70 79.8(2) . 2_666 ?
O25 Dy2 C70 23.9(2) 2_666 2_666 ?
O31 Dy2 C70 73.7(3) . 2_666 ?
O24 Dy2 C70 25.0(2) 2_666 2_666 ?
O14 Dy3 O20 153.6(2) 2_577 2_667 ?
O14 Dy3 O24 96.8(3) 2_577 2_666 ?
O20 Dy3 O24 88.0(2) 2_667 2_666 ?
O14 Dy3 O26 94.2(3) 2_577 . ?
O20 Dy3 O26 89.6(2) 2_667 . ?
O24 Dy3 O26 159.9(2) 2_666 . ?
O14 Dy3 O17 78.0(2) 2_577 . ?
O20 Dy3 O17 77.1(2) 2_667 . ?
O24 Dy3 O17 119.4(2) 2_666 . ?
O26 Dy3 O17 79.3(2) . . ?
O14 Dy3 O21 75.6(2) 2_577 . ?
O20 Dy3 O21 130.6(2) 2_667 . ?
O24 Dy3 O21 77.8(2) 2_666 . ?
O26 Dy3 O21 88.7(2) . . ?
O17 Dy3 O21 150.1(2) . . ?
O14 Dy3 O22 125.6(2) 2_577 . ?
O20 Dy3 O22 80.3(2) 2_667 . ?
O24 Dy3 O22 88.2(2) 2_666 . ?
O26 Dy3 O22 71.75(18) . . ?
O17 Dy3 O22 143.19(19) . . ?
O21 Dy3 O22 52.52(19) . . ?
O14 Dy3 O16 87.3(3) 2_577 . ?
O20 Dy3 O16 70.5(2) 2_667 . ?
O24 Dy3 O16 67.5(2) 2_666 . ?
O26 Dy3 O16 129.9(2) . . ?
O17 Dy3 O16 52.0(2) . . ?
O21 Dy3 O16 139.2(2) . . ?
O22 Dy3 O16 142.1(2) . . ?
O29 Dy4 O19 73.5(2) 2_567 2_667 ?
O29 Dy4 O10 118.2(2) 2_567 2_666 ?
O19 Dy4 O10 79.4(2) 2_667 2_666 ?
O29 Dy4 O4 81.6(2) 2_567 1_445 ?
O19 Dy4 O4 137.1(2) 2_667 1_445 ?
O10 Dy4 O4 82.4(2) 2_666 1_445 ?
O29 Dy4 O27 79.1(2) 2_567 . ?
O19 Dy4 O27 129.0(2) 2_667 . ?
O10 Dy4 O27 151.3(2) 2_666 . ?
O4 Dy4 O27 77.6(2) 1_445 . ?
O29 Dy4 O32 144.3(2) 2_567 . ?
O19 Dy4 O32 141.9(2) 2_667 . ?
O10 Dy4 O32 81.6(3) 2_666 . ?
O4 Dy4 O32 71.4(2) 1_445 . ?
O27 Dy4 O32 72.7(2) . . ?
O29 Dy4 O22 133.4(2) 2_567 . ?
O19 Dy4 O22 70.9(2) 2_667 . ?
O10 Dy4 O22 83.6(2) 2_666 . ?
O4 Dy4 O22 144.6(2) 1_445 . ?
O27 Dy4 O22 101.1(2) . . ?
O32 Dy4 O22 74.5(2) . . ?
O29 Dy4 O26 80.44(19) 2_567 . ?
O19 Dy4 O26 83.3(2) 2_667 . ?
O10 Dy4 O26 149.07(19) 2_666 . ?
O4 Dy4 O26 126.7(2) 1_445 . ?
O27 Dy4 O26 49.9(2) . . ?
O32 Dy4 O26 97.0(2) . . ?
O22 Dy4 O26 66.50(17) . . ?
C1 O1 Dy1 95.3(6) . . ?
C1 O2 Dy2 158.1(7) . . ?
C1 O2 Dy1 87.7(6) . . ?
Dy2 O2 Dy1 104.4(3) . . ?
C5 O3 C8 120.4(9) . . ?
C14 O4 Dy4 138.5(7) . 1_665 ?
C14 O5 Dy1 149.3(6) . 1_655 ?
C15 O6 Dy1 102.6(6) . . ?
C15 O7 Dy2 132.0(7) . . ?
C15 O7 Dy1 87.2(6) . . ?
Dy2 O7 Dy1 101.0(2) . . ?
C19 O8 C22 116.8(9) . . ?
C28 O9 Dy1 144.7(6) . 2_676 ?
C28 O10 Dy4 117.0(6) . 2_666 ?
C29 O11 Dy1 145.7(7) . . ?
C29 O12 Dy2 111.4(7) . . ?
C33 O13 C36 118.2(9) . . ?
C42 O14 Dy3 126.3(9) . 2_577 ?
C42 O15 Dy2 148.4(9) . 2_577 ?
C43 O16 Dy2 140.4(6) . . ?
C43 O16 Dy3 88.7(6) . . ?
Dy2 O16 Dy3 108.3(2) . . ?
C43 O17 Dy3 98.6(6) . . ?
C47 O18 C50 119.8(8) . . ?
C56 O19 Dy4 144.6(6) . 2_667 ?
C56 O20 Dy3 134.3(6) . 2_667 ?
C57 O21 Dy3 92.0(6) . . ?
C57 O22 Dy4 132.7(5) . . ?
C57 O22 Dy3 90.6(5) . . ?
Dy4 O22 Dy3 108.43(18) . . ?
C64 O23 C61 118.4(9) . . ?
C70 O24 Dy3 161.7(7) . 2_666 ?
C70 O24 Dy2 84.1(6) . 2_666 ?
Dy3 O24 Dy2 102.2(2) 2_666 2_666 ?
C70 O25 Dy2 104.1(6) . 2_666 ?
C71 O26 Dy3 152.7(6) . . ?
C71 O26 Dy4 86.7(5) . . ?
Dy3 O26 Dy4 105.0(2) . . ?
C71 O27 Dy4 103.5(6) . . ?
C78 O28 C75 118.7(8) . . ?
C84 O29 Dy4 140.2(6) . 2_567 ?
C84 O30 Dy1 136.2(7) . 2_577 ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.130


# SQUEEZE RESULTS (Version =  30715)
# 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 -0.003 0.013 -0.017 1970 448 ' '
_platon_squeeze_void_probe_radius 1.20
_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_7
_audit_block_doi                 10.5517/cc1j7h6g
_database_code_depnum_ccdc_archive 'CCDC 1407375'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H59 N O33 Tb4'
_chemical_formula_sum            'C87 H59 N O33 Tb4'
_chemical_formula_weight         2282.08

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9451(14)
_cell_length_b                   28.148(3)
_cell_length_c                   23.416(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.837(2)
_cell_angle_gamma                90
_cell_volume                     10004.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4635
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.08

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.868
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50273
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.447
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17618
_reflns_number_gt                13243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'DFIX C86 N1 1.4 0.02,DELU 0.02 N1 C87,ISOR 0.01 C86'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+13.0891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17607
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7399(4) 0.0587(2) 0.6613(3) 0.0454(15) Uani 1 1 d . . . . .
C2 C 0.7300(3) 0.00633(18) 0.6528(2) 0.0341(13) Uani 1 1 d . . . . .
C3 C 0.8026(4) -0.02360(19) 0.6629(2) 0.0405(14) Uani 1 1 d . . . . .
H3 H 0.8591 -0.0109 0.6746 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6460(4) -0.01327(18) 0.6343(2) 0.0405(14) Uani 1 1 d . . . . .
H4 H 0.5969 0.0063 0.6275 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7911(4) -0.07205(19) 0.6558(2) 0.0467(15) Uani 1 1 d . . . . .
H5 H 0.8398 -0.0921 0.6642 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6352(4) -0.06166(18) 0.6259(3) 0.0471(15) Uani 1 1 d . . . . .
H6 H 0.5790 -0.0747 0.6130 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7079(4) -0.09041(18) 0.6365(3) 0.0448(15) Uani 1 1 d . . . . .
C8 C 0.7528(4) -0.1722(2) 0.6400(3) 0.0543(17) Uani 1 1 d . . . . .
C9 C 0.7829(5) -0.1919(3) 0.5985(3) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.7661 -0.1796 0.5598 0.105 Uiso 1 1 calc R U . . .
C10 C 0.7797(5) -0.1881(2) 0.6969(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.7615 -0.1731 0.7264 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8393(5) -0.2307(2) 0.6125(3) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.8601 -0.2443 0.5833 0.099 Uiso 1 1 calc R U . . .
C12 C 0.8352(4) -0.2274(2) 0.7111(3) 0.0623(19) Uani 1 1 d . . . . .
H12 H 0.8524 -0.2389 0.7503 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8644(4) -0.24917(18) 0.6700(2) 0.0373(13) Uani 1 1 d . . . . .
C14 C 0.9236(3) -0.29104(17) 0.6852(2) 0.0341(13) Uani 1 1 d . . . . .
C15 C 0.4159(4) 0.11689(18) 0.6335(2) 0.0373(14) Uani 1 1 d . . . . .
C16 C 0.3275(4) 0.10663(19) 0.5898(2) 0.0369(13) Uani 1 1 d . . . . .
C17 C 0.3193(4) 0.0797(2) 0.5393(2) 0.0522(16) Uani 1 1 d . . . . .
H17 H 0.3694 0.0673 0.5324 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2529(4) 0.1235(2) 0.5995(3) 0.0545(17) Uani 1 1 d . . . . .
H18 H 0.2578 0.1409 0.6341 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2365(4) 0.0709(2) 0.4984(3) 0.0614(19) Uani 1 1 d . . . . .
H19 H 0.2313 0.0528 0.4643 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1693(4) 0.1154(2) 0.5591(3) 0.0624(19) Uani 1 1 d . . . . .
H20 H 0.1192 0.1276 0.5662 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1630(4) 0.0890(2) 0.5089(3) 0.0523(17) Uani 1 1 d . . . . .
C22 C 0.0483(4) 0.0449(2) 0.4378(3) 0.0613(19) Uani 1 1 d . . . . .
C23 C 0.0784(4) 0.0008(2) 0.4559(3) 0.0594(18) Uani 1 1 d . . . . .
H23 H 0.1246 -0.0034 0.4911 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0207(5) 0.0514(3) 0.3855(4) 0.105(3) Uani 1 1 d . . . . .
H24 H -0.0394 0.0819 0.3719 0.126 Uiso 1 1 calc R U . . .
C25 C 0.0400(4) -0.0380(2) 0.4215(3) 0.0540(17) Uani 1 1 d . . . . .
H25 H 0.0620 -0.0683 0.4330 0.065 Uiso 1 1 calc R U . . .
C26 C -0.0610(5) 0.0122(3) 0.3540(3) 0.094(3) Uani 1 1 d . . . . .
H26 H -0.1103 0.0163 0.3207 0.113 Uiso 1 1 calc R U . . .
C27 C -0.0308(4) -0.0323(2) 0.3703(3) 0.0483(16) Uani 1 1 d . . . . .
C28 C -0.0699(4) -0.0748(2) 0.3328(3) 0.0492(16) Uani 1 1 d . . . . .
C29 C 0.5707(3) 0.07023(18) 0.8109(3) 0.0357(13) Uani 1 1 d . . . . .
C30 C 0.6326(3) 0.02885(17) 0.8281(2) 0.0354(13) Uani 1 1 d . . . . .
C31 C 0.6497(4) 0.0009(2) 0.7852(3) 0.0579(18) Uani 1 1 d . . . . .
H31 H 0.6264 0.0088 0.7448 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6700(4) 0.01784(19) 0.8872(3) 0.0487(16) Uani 1 1 d . . . . .
H32 H 0.6597 0.0371 0.9166 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7020(5) -0.0396(2) 0.8019(3) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.7123 -0.0593 0.7728 0.087 Uiso 1 1 calc R U . . .
C34 C 0.7378(4) -0.04977(18) 0.8612(3) 0.0487(16) Uani 1 1 d . . . . .
C35 C 0.7227(4) -0.02141(19) 0.9035(3) 0.0521(16) Uani 1 1 d . . . . .
H35 H 0.7482 -0.0286 0.9439 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7729(4) -0.13302(18) 0.8622(2) 0.0465(15) Uani 1 1 d . . . . .
C37 C 0.8428(4) -0.16497(18) 0.8760(2) 0.0459(15) Uani 1 1 d . . . . .
H37 H 0.8997 -0.1544 0.8954 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6885(4) -0.14875(19) 0.8346(2) 0.0484(16) Uani 1 1 d . . . . .
H38 H 0.6419 -0.1273 0.8249 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8278(4) -0.21203(17) 0.8612(2) 0.0409(14) Uani 1 1 d . . . . .
H39 H 0.8750 -0.2331 0.8696 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7423(4) -0.22877(17) 0.8334(2) 0.0364(13) Uani 1 1 d . . . . .
C41 C 0.6731(4) -0.19651(19) 0.8214(2) 0.0458(15) Uani 1 1 d . . . . .
H41 H 0.6157 -0.2071 0.8042 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7269(4) -0.27971(19) 0.8168(2) 0.0418(14) Uani 1 1 d . . . . .
C43 C 0.3530(4) 0.12002(19) 0.9021(2) 0.0381(13) Uani 1 1 d . . . . .
C44 C 0.4128(4) 0.12745(19) 0.9635(2) 0.0419(14) Uani 1 1 d . . . . .
C45 C 0.4838(4) 0.1568(2) 0.9758(3) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.4996 0.1711 0.9447 0.078 Uiso 1 1 calc R U . . .
C46 C 0.3927(4) 0.1043(2) 1.0104(3) 0.0586(18) Uani 1 1 d . . . . .
H46 H 0.3451 0.0835 1.0019 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5328(5) 0.1655(3) 1.0351(3) 0.092(3) Uani 1 1 d . . . . .
H47 H 0.5809 0.1860 1.0441 0.111 Uiso 1 1 calc R U . . .
C48 C 0.4420(4) 0.1117(2) 1.0685(3) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.4294 0.0954 1.0994 0.079 Uiso 1 1 calc R U . . .
C49 C 0.5093(5) 0.1431(2) 1.0808(3) 0.079(3) Uani 1 1 d . . . . .
C50 C 0.6130(7) 0.1858(3) 1.1598(3) 0.093(3) Uani 1 1 d . . . . .
C51 C 0.5850(5) 0.2316(3) 1.1544(3) 0.088(3) Uani 1 1 d . . . . .
H51 H 0.5267 0.2389 1.1337 0.106 Uiso 1 1 calc R U . . .
C52 C 0.6991(6) 0.1731(2) 1.1893(3) 0.083(3) Uani 1 1 d . . . . .
H52 H 0.7168 0.1415 1.1918 0.100 Uiso 1 1 calc R U . . .
C53 C 0.6439(4) 0.2673(2) 1.1800(2) 0.0595(19) Uani 1 1 d . . . . .
H53 H 0.6255 0.2988 1.1772 0.071 Uiso 1 1 calc R U . . .
C54 C 0.7580(5) 0.2086(2) 1.2148(3) 0.063(2) Uani 1 1 d . . . . .
H54 H 0.8161 0.2010 1.2355 0.076 Uiso 1 1 calc R U . . .
C55 C 0.7310(4) 0.25578(19) 1.2099(2) 0.0422(14) Uani 1 1 d . . . . .
C56 C 0.7968(4) 0.29325(18) 1.2385(2) 0.0360(13) Uani 1 1 d . . . . .
C57 C 0.0919(4) 0.19401(18) 0.8014(2) 0.0365(13) Uani 1 1 d . . . . .
C58 C 0.0820(4) 0.24441(17) 0.8193(2) 0.0361(13) Uani 1 1 d . . . . .
C59 C 0.1533(4) 0.2735(2) 0.8378(3) 0.0585(18) Uani 1 1 d . . . . .
H59 H 0.2093 0.2611 0.8429 0.070 Uiso 1 1 calc R U . . .
C60 C 0.0011(4) 0.2633(2) 0.8144(3) 0.0571(18) Uani 1 1 d . . . . .
H60 H -0.0483 0.2438 0.8028 0.068 Uiso 1 1 calc R U . . .
C61 C 0.1440(5) 0.3213(2) 0.8490(3) 0.072(2) Uani 1 1 d . . . . .
H61 H 0.1932 0.3409 0.8612 0.086 Uiso 1 1 calc R U . . .
C62 C -0.0090(4) 0.3103(2) 0.8260(3) 0.0561(17) Uani 1 1 d . . . . .
H62 H -0.0645 0.3224 0.8230 0.067 Uiso 1 1 calc R U . . .
C63 C 0.0628(5) 0.33905(18) 0.8420(3) 0.0490(16) Uani 1 1 d . . . . .
C64 C 0.0782(4) 0.42115(19) 0.8199(3) 0.0515(16) Uani 1 1 d . . . . .
C65 C 0.0914(5) 0.4124(2) 0.7665(3) 0.074(2) Uani 1 1 d . . . . .
H65 H 0.0813 0.3823 0.7496 0.089 Uiso 1 1 calc R U . . .
C66 C 0.0846(4) 0.46641(18) 0.8422(3) 0.0524(17) Uani 1 1 d . . . . .
H66 H 0.0712 0.4729 0.8774 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1201(5) 0.44856(19) 0.7373(3) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.1316 0.4422 0.7014 0.077 Uiso 1 1 calc R U . . .
C68 C 0.1110(4) 0.50184(18) 0.8117(3) 0.0527(17) Uani 1 1 d . . . . .
H68 H 0.1148 0.5327 0.8265 0.063 Uiso 1 1 calc R U . . .
C69 C 0.1321(4) 0.49371(17) 0.7603(2) 0.0386(14) Uani 1 1 d . . . . .
C70 C 0.1688(4) 0.53211(18) 0.7319(2) 0.0382(14) Uani 1 1 d . . . . .
C71 C 0.0386(4) 0.05091(19) 0.8011(3) 0.0415(14) Uani 1 1 d . . . . .
C72 C 0.0424(4) 0.0082(2) 0.8396(3) 0.0471(15) Uani 1 1 d . . . . .
C73 C 0.1070(5) 0.0045(2) 0.8930(3) 0.081(2) Uani 1 1 d . . . . .
H73 H 0.1479 0.0288 0.9059 0.097 Uiso 1 1 calc R U . . .
C74 C -0.0152(5) -0.0281(3) 0.8212(3) 0.099(3) Uani 1 1 d . . . . .
H74 H -0.0604 -0.0254 0.7851 0.118 Uiso 1 1 calc R U . . .
C75 C 0.1118(6) -0.0352(2) 0.9282(3) 0.102(3) Uani 1 1 d . . . . .
H75 H 0.1543 -0.0371 0.9656 0.123 Uiso 1 1 calc R U . . .
C76 C -0.0085(6) -0.0689(3) 0.8545(3) 0.125(4) Uani 1 1 d . . . . .
H76 H -0.0467 -0.0942 0.8404 0.150 Uiso 1 1 calc R U . . .
C77 C 0.0549(6) -0.0715(2) 0.9085(3) 0.091(3) Uani 1 1 d . . . . .
C78 C 0.0979(7) -0.1151(3) 1.0016(3) 0.083(3) Uani 1 1 d . . . . .
C79 C 0.1847(6) -0.1271(2) 1.0256(3) 0.079(2) Uani 1 1 d . . . . .
H79 H 0.2199 -0.1320 1.0009 0.094 Uiso 1 1 calc R U . . .
C80 C 0.0469(6) -0.1064(3) 1.0360(4) 0.103(3) Uani 1 1 d . . . . .
H80 H -0.0111 -0.0966 1.0187 0.124 Uiso 1 1 calc R U . . .
C81 C 0.2198(5) -0.1320(2) 1.0878(3) 0.0621(19) Uani 1 1 d . . . . .
H81 H 0.2788 -0.1400 1.1048 0.074 Uiso 1 1 calc R U . . .
C82 C 0.0805(5) -0.1119(3) 1.0983(3) 0.090(3) Uani 1 1 d . . . . .
H82 H 0.0444 -0.1067 1.1222 0.108 Uiso 1 1 calc R U . . .
C83 C 0.1670(4) -0.1250(2) 1.1240(3) 0.0478(16) Uani 1 1 d . . . . .
C84 C 0.2041(4) -0.13038(19) 1.1911(2) 0.0422(14) Uani 1 1 d . . . . .
C85 C 0.4554(6) 0.2261(3) 0.6249(5) 0.114(4) Uani 1 1 d . . . . .
H85 H 0.4402 0.2288 0.6601 0.137 Uiso 1 1 calc R U . . .
C86 C 0.3234(9) 0.2676(5) 0.5761(6) 0.238(7) Uani 1 1 d D U . . .
H87A H 0.3275 0.2849 0.6122 0.286 Uiso 1 1 calc R U . . .
H87B H 0.2775 0.2443 0.5694 0.286 Uiso 1 1 calc R U . . .
H87C H 0.3099 0.2893 0.5428 0.286 Uiso 1 1 calc R U . . .
C87 C 0.4169(9) 0.2351(6) 0.5249(6) 0.277(10) Uani 1 1 d . U . . .
H86A H 0.4381 0.2631 0.5104 0.332 Uiso 1 1 calc R U . . .
H86B H 0.3623 0.2253 0.4965 0.332 Uiso 1 1 calc R U . . .
H86C H 0.4596 0.2101 0.5299 0.332 Uiso 1 1 calc R U . . .
N1 N 0.4033(5) 0.2452(3) 0.5816(4) 0.141(4) Uani 1 1 d D U . . .
O1 O 0.8097(3) 0.07773(13) 0.65867(18) 0.0563(11) Uani 1 1 d . . . . .
O2 O 0.6770(3) 0.08052(13) 0.6707(2) 0.0649(13) Uani 1 1 d . . . . .
O3 O 0.6881(3) -0.13746(13) 0.6229(2) 0.0761(15) Uani 1 1 d . . . . .
O4 O 0.9573(3) -0.30744(13) 0.64795(16) 0.0474(10) Uani 1 1 d . . . . .
O5 O 0.9429(2) -0.30869(11) 0.73823(14) 0.0329(8) Uani 1 1 d . . . . .
O6 O 0.4843(2) 0.10245(14) 0.62384(16) 0.0496(10) Uani 1 1 d . . . . .
O7 O 0.4187(2) 0.14139(12) 0.67919(15) 0.0423(10) Uani 1 1 d . . . . .
O8 O 0.0791(3) 0.08623(16) 0.4688(2) 0.0832(16) Uani 1 1 d . . . . .
O9 O -0.1488(3) -0.07106(16) 0.30010(19) 0.0717(14) Uani 1 1 d . . . . .
O10 O -0.0242(3) -0.11095(15) 0.33501(18) 0.0560(11) Uani 1 1 d . . . . .
O11 O 0.5518(2) 0.08808(11) 0.75745(15) 0.0370(9) Uani 1 1 d . . . . .
O12 O 0.5367(2) 0.08640(13) 0.84795(16) 0.0467(10) Uani 1 1 d . . . . .
O13 O 0.7959(3) -0.08739(13) 0.8810(2) 0.0723(15) Uani 1 1 d . . . . .
O14 O 0.7937(3) -0.30525(12) 0.82042(17) 0.0498(10) Uani 1 1 d . . . . .
O15 O 0.6500(3) -0.29490(13) 0.8020(2) 0.0621(12) Uani 1 1 d . . . . .
O16 O 0.3711(2) 0.13831(12) 0.85717(15) 0.0358(8) Uani 1 1 d . . . . .
O17 O 0.2847(3) 0.09636(14) 0.89458(16) 0.0517(11) Uani 1 1 d . . . . .
O18 O 0.5546(5) 0.1482(2) 1.1397(2) 0.145(3) Uani 1 1 d . . . . .
O19 O 0.8757(2) 0.28160(12) 1.26132(18) 0.0504(11) Uani 1 1 d . . . . .
O20 O 0.7734(2) 0.33648(11) 1.23731(14) 0.0375(9) Uani 1 1 d . . . . .
O21 O 0.1679(2) 0.17694(12) 0.81549(17) 0.0435(10) Uani 1 1 d . . . . .
O22 O 0.0241(3) 0.17274(13) 0.77245(18) 0.0575(12) Uani 1 1 d . . . . .
O23 O 0.0503(3) 0.38690(12) 0.8535(2) 0.0677(14) Uani 1 1 d . . . . .
O24 O 0.2165(3) 0.52309(12) 0.70024(18) 0.0519(11) Uani 1 1 d . . . . .
O25 O 0.1535(2) 0.57488(11) 0.74324(15) 0.0372(9) Uani 1 1 d . . . . .
O26 O 0.1066(3) 0.07658(13) 0.81407(17) 0.0534(11) Uani 1 1 d . . . . .
O27 O -0.0290(2) 0.05875(13) 0.75851(18) 0.0528(11) Uani 1 1 d . . . . .
O28 O 0.0586(4) -0.11416(17) 0.9393(2) 0.134(3) Uani 1 1 d . . . . .
O29 O 0.2844(2) -0.13710(14) 1.21217(15) 0.0490(10) Uani 1 1 d . . . . .
O30 O 0.1514(3) -0.12696(15) 1.22044(18) 0.0607(12) Uani 1 1 d . . . . .
O31 O 0.6175(7) 0.1384(4) 0.5816(5) 0.271(5) Uiso 1 1 d . . . . .
H31A H 0.5872 0.1129 0.5757 0.326 Uiso 1 1 d R U . . .
H31B H 0.5817 0.1616 0.5743 0.326 Uiso 1 1 d R U . . .
O32 O -0.1170(4) 0.1610(2) 0.6049(3) 0.132(2) Uiso 1 1 d . . . . .
H32A H -0.1155 0.1721 0.5714 0.158 Uiso 1 1 d R U . . .
H32B H -0.1649 0.1457 0.5985 0.158 Uiso 1 1 d R U . . .
O33 O 0.5227(3) 0.20431(16) 0.6309(2) 0.0682(14) Uani 1 1 d . . . . .
Tb1 Tb 0.60682(2) 0.14252(2) 0.69479(2) 0.03079(7) Uani 1 1 d . . . . .
Tb2 Tb 0.43987(2) 0.14079(2) 0.78122(2) 0.02709(6) Uani 1 1 d . . . . .
Tb3 Tb 0.22024(2) 0.10566(2) 0.78991(2) 0.03109(7) Uani 1 1 d . . . . .
Tb4 Tb -0.08516(2) 0.13078(2) 0.70701(2) 0.03901(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.253(6) . ?
C1 O1 1.253(6) . ?
C1 C2 1.489(7) . ?
C2 C4 1.389(7) . ?
C2 C3 1.393(7) . ?
C3 C5 1.379(7) . ?
C4 C6 1.380(7) . ?
C5 C7 1.365(7) . ?
C6 C7 1.373(7) . ?
C7 O3 1.376(6) . ?
C8 C9 1.332(9) . ?
C8 C10 1.345(8) . ?
C8 O3 1.388(6) . ?
C9 C11 1.389(8) . ?
C10 C12 1.391(8) . ?
C11 C13 1.383(7) . ?
C12 C13 1.340(7) . ?
C13 C14 1.483(7) . ?
C14 O4 1.245(6) . ?
C14 O5 1.284(6) . ?
C14 Tb2 2.827(5) 2_646 ?
C15 O6 1.248(6) . ?
C15 O7 1.262(6) . ?
C15 C16 1.494(7) . ?
C16 C18 1.364(8) . ?
C16 C17 1.376(7) . ?
C17 C19 1.396(8) . ?
C18 C20 1.396(8) . ?
C19 C21 1.368(8) . ?
C20 C21 1.367(8) . ?
C21 O8 1.382(6) . ?
C22 C23 1.352(8) . ?
C22 O8 1.380(7) . ?
C22 C24 1.385(8) . ?
C23 C25 1.383(7) . ?
C24 C26 1.374(8) . ?
C25 C27 1.382(7) . ?
C26 C27 1.354(8) . ?
C27 C28 1.502(8) . ?
C28 O10 1.243(7) . ?
C28 O9 1.261(7) . ?
C29 O12 1.242(6) . ?
C29 O11 1.295(6) . ?
C29 C30 1.500(7) . ?
C30 C32 1.365(7) . ?
C30 C31 1.368(7) . ?
C31 C33 1.394(7) . ?
C32 C35 1.370(7) . ?
C33 C34 1.361(8) . ?
C34 C35 1.350(8) . ?
C34 O13 1.390(6) . ?
C36 O13 1.371(6) . ?
C36 C38 1.375(8) . ?
C36 C37 1.391(7) . ?
C37 C39 1.372(7) . ?
C38 C41 1.384(7) . ?
C39 C40 1.401(7) . ?
C40 C41 1.389(7) . ?
C40 C42 1.486(7) . ?
C42 O15 1.244(6) . ?
C42 O14 1.267(6) . ?
C43 O17 1.243(6) . ?
C43 O16 1.282(6) . ?
C43 C44 1.476(7) . ?
C44 C45 1.361(7) . ?
C44 C46 1.396(7) . ?
C45 C47 1.391(8) . ?
C46 C48 1.363(7) . ?
C47 C49 1.387(9) . ?
C48 C49 1.352(8) . ?
C49 O18 1.355(7) . ?
C50 C51 1.359(11) . ?
C50 C52 1.380(11) . ?
C50 O18 1.393(7) . ?
C51 C53 1.380(8) . ?
C52 C54 1.376(8) . ?
C53 C55 1.388(8) . ?
C54 C55 1.389(8) . ?
C55 C56 1.494(7) . ?
C56 O19 1.250(6) . ?
C56 O20 1.270(6) . ?
C56 Tb2 2.873(5) 4_666 ?
C57 O22 1.241(6) . ?
C57 O21 1.250(6) . ?
C57 C58 1.502(7) . ?
C58 C59 1.360(7) . ?
C58 C60 1.367(7) . ?
C59 C61 1.388(7) . ?
C60 C62 1.369(7) . ?
C61 C63 1.351(8) . ?
C62 C63 1.358(8) . ?
C63 O23 1.400(6) . ?
C64 C65 1.353(8) . ?
C64 C66 1.369(7) . ?
C64 O23 1.400(6) . ?
C65 C67 1.380(8) . ?
C66 C68 1.367(7) . ?
C67 C69 1.371(7) . ?
C68 C69 1.365(7) . ?
C69 C70 1.479(7) . ?
C70 O24 1.241(6) . ?
C70 O25 1.272(6) . ?
C70 Tb3 2.870(5) 2_556 ?
C71 O27 1.244(6) . ?
C71 O26 1.261(6) . ?
C71 C72 1.492(7) . ?
C72 C74 1.354(8) . ?
C72 C73 1.360(8) . ?
C73 C75 1.376(8) . ?
C74 C76 1.374(8) . ?
C75 C77 1.351(9) . ?
C76 C77 1.357(9) . ?
C77 O28 1.392(7) . ?
C78 C80 1.332(11) . ?
C78 C79 1.367(11) . ?
C78 O28 1.400(8) . ?
C79 C81 1.399(8) . ?
C80 C82 1.398(10) . ?
C81 C83 1.380(8) . ?
C82 C83 1.376(8) . ?
C83 C84 1.508(7) . ?
C84 O29 1.237(6) . ?
C84 O30 1.242(7) . ?
C85 O33 1.206(9) . ?
C85 N1 1.222(9) . ?
C86 N1 1.392(11) . ?
C87 N1 1.438(14) . ?
O1 Tb4 2.272(4) 1_655 ?
O2 Tb1 2.236(4) . ?
O4 Tb2 2.428(3) 2_646 ?
O5 Tb1 2.395(3) 2_646 ?
O5 Tb2 2.499(3) 2_646 ?
O6 Tb1 2.421(3) . ?
O7 Tb2 2.308(3) . ?
O7 Tb1 2.909(4) . ?
O9 Tb3 2.284(4) 3_556 ?
O10 Tb4 2.318(4) 3_556 ?
O11 Tb1 2.462(3) . ?
O11 Tb2 2.510(3) . ?
O12 Tb2 2.386(3) . ?
O14 Tb1 2.269(4) 2_646 ?
O15 Tb4 2.314(4) 2_546 ?
O16 Tb2 2.359(3) . ?
O16 Tb3 2.606(3) . ?
O17 Tb3 2.364(3) . ?
O19 Tb2 2.397(3) 4_666 ?
O20 Tb3 2.351(3) 4_666 ?
O20 Tb2 2.615(3) 4_666 ?
O21 Tb3 2.321(3) . ?
O22 Tb4 2.267(4) . ?
O24 Tb3 2.516(4) 2_556 ?
O25 Tb2 2.338(3) 2_556 ?
O25 Tb3 2.522(3) 2_556 ?
O26 Tb3 2.214(4) . ?
O27 Tb4 2.389(4) . ?
O29 Tb1 2.337(3) 3_657 ?
O30 Tb4 2.261(4) 3_557 ?
O31 Tb1 2.711(10) . ?
O32 Tb4 2.442(6) . ?
O33 Tb1 2.415(4) . ?
Tb1 O14 2.269(4) 2_656 ?
Tb1 O29 2.337(3) 3_657 ?
Tb1 O5 2.395(3) 2_656 ?
Tb2 O25 2.338(3) 2_546 ?
Tb2 O19 2.397(3) 4_565 ?
Tb2 O4 2.428(3) 2_656 ?
Tb2 O5 2.499(3) 2_656 ?
Tb2 O20 2.615(3) 4_565 ?
Tb2 C14 2.827(5) 2_656 ?
Tb2 C56 2.873(5) 4_565 ?
Tb3 O9 2.284(4) 3_556 ?
Tb3 O20 2.351(3) 4_565 ?
Tb3 O24 2.516(4) 2_546 ?
Tb3 O25 2.522(3) 2_546 ?
Tb3 C70 2.870(5) 2_546 ?
Tb4 O30 2.261(4) 3_557 ?
Tb4 O1 2.272(4) 1_455 ?
Tb4 O15 2.314(4) 2_556 ?
Tb4 O10 2.318(4) 3_556 ?

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
O2 C1 O1 124.8(5) . . ?
O2 C1 C2 116.8(5) . . ?
O1 C1 C2 118.5(5) . . ?
C4 C2 C3 119.0(5) . . ?
C4 C2 C1 119.2(5) . . ?
C3 C2 C1 121.8(5) . . ?
C5 C3 C2 120.3(5) . . ?
C6 C4 C2 120.2(5) . . ?
C7 C5 C3 119.6(5) . . ?
C7 C6 C4 119.6(5) . . ?
C5 C7 C6 121.2(5) . . ?
C5 C7 O3 124.9(5) . . ?
C6 C7 O3 113.8(5) . . ?
C9 C8 C10 120.5(6) . . ?
C9 C8 O3 119.0(6) . . ?
C10 C8 O3 120.3(6) . . ?
C8 C9 C11 120.5(6) . . ?
C8 C10 C12 119.3(6) . . ?
C13 C11 C9 119.9(6) . . ?
C13 C12 C10 121.8(6) . . ?
C12 C13 C11 117.9(5) . . ?
C12 C13 C14 121.7(5) . . ?
C11 C13 C14 120.4(5) . . ?
O4 C14 O5 120.5(5) . . ?
O4 C14 C13 120.4(5) . . ?
O5 C14 C13 119.1(5) . . ?
O4 C14 Tb2 58.8(3) . 2_646 ?
O5 C14 Tb2 62.1(2) . 2_646 ?
C13 C14 Tb2 170.1(4) . 2_646 ?
O6 C15 O7 121.7(5) . . ?
O6 C15 C16 120.3(5) . . ?
O7 C15 C16 117.9(6) . . ?
C18 C16 C17 118.5(5) . . ?
C18 C16 C15 120.4(5) . . ?
C17 C16 C15 121.1(5) . . ?
C16 C17 C19 120.6(6) . . ?
C16 C18 C20 122.1(5) . . ?
C21 C19 C17 119.5(6) . . ?
C21 C20 C18 118.3(6) . . ?
C20 C21 C19 121.1(5) . . ?
C20 C21 O8 114.6(6) . . ?
C19 C21 O8 124.1(6) . . ?
C23 C22 O8 125.1(6) . . ?
C23 C22 C24 120.6(6) . . ?
O8 C22 C24 114.3(6) . . ?
C22 C23 C25 119.4(6) . . ?
C26 C24 C22 118.8(7) . . ?
C27 C25 C23 120.8(6) . . ?
C27 C26 C24 121.7(6) . . ?
C26 C27 C25 118.5(6) . . ?
C26 C27 C28 121.6(5) . . ?
C25 C27 C28 119.8(6) . . ?
O10 C28 O9 123.8(6) . . ?
O10 C28 C27 119.7(5) . . ?
O9 C28 C27 116.5(6) . . ?
O12 C29 O11 120.7(5) . . ?
O12 C29 C30 119.3(5) . . ?
O11 C29 C30 120.0(5) . . ?
C32 C30 C31 119.4(5) . . ?
C32 C30 C29 119.7(5) . . ?
C31 C30 C29 120.8(5) . . ?
C30 C31 C33 120.0(6) . . ?
C30 C32 C35 120.3(5) . . ?
C34 C33 C31 119.1(6) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 O13 117.1(5) . . ?
C33 C34 O13 122.1(6) . . ?
C34 C35 C32 120.4(6) . . ?
O13 C36 C38 125.4(5) . . ?
O13 C36 C37 114.5(5) . . ?
C38 C36 C37 120.0(5) . . ?
C39 C37 C36 120.0(5) . . ?
C36 C38 C41 119.9(5) . . ?
C37 C39 C40 120.8(5) . . ?
C41 C40 C39 118.3(5) . . ?
C41 C40 C42 121.4(5) . . ?
C39 C40 C42 120.3(5) . . ?
C38 C41 C40 120.9(5) . . ?
O15 C42 O14 124.1(5) . . ?
O15 C42 C40 118.3(5) . . ?
O14 C42 C40 117.5(5) . . ?
O17 C43 O16 120.4(5) . . ?
O17 C43 C44 119.4(5) . . ?
O16 C43 C44 120.2(5) . . ?
C45 C44 C46 119.7(5) . . ?
C45 C44 C43 122.6(5) . . ?
C46 C44 C43 117.7(5) . . ?
C44 C45 C47 119.6(6) . . ?
C48 C46 C44 120.8(6) . . ?
C49 C47 C45 119.3(6) . . ?
C49 C48 C46 119.4(6) . . ?
C48 C49 O18 115.2(6) . . ?
C48 C49 C47 121.1(6) . . ?
O18 C49 C47 123.5(6) . . ?
C51 C50 C52 122.7(7) . . ?
C51 C50 O18 121.5(9) . . ?
C52 C50 O18 115.7(8) . . ?
C50 C51 C53 119.3(7) . . ?
C54 C52 C50 118.1(7) . . ?
C51 C53 C55 119.5(7) . . ?
C52 C54 C55 120.3(7) . . ?
C53 C55 C54 120.1(6) . . ?
C53 C55 C56 121.2(5) . . ?
C54 C55 C56 118.7(5) . . ?
O19 C56 O20 120.7(5) . . ?
O19 C56 C55 118.9(5) . . ?
O20 C56 C55 120.3(5) . . ?
O19 C56 Tb2 55.5(3) . 4_666 ?
O20 C56 Tb2 65.5(3) . 4_666 ?
C55 C56 Tb2 170.4(4) . 4_666 ?
O22 C57 O21 124.8(5) . . ?
O22 C57 C58 117.3(5) . . ?
O21 C57 C58 117.8(5) . . ?
C59 C58 C60 117.9(5) . . ?
C59 C58 C57 120.5(5) . . ?
C60 C58 C57 121.5(5) . . ?
C58 C59 C61 121.1(6) . . ?
C58 C60 C62 121.7(6) . . ?
C63 C61 C59 119.3(6) . . ?
C63 C62 C60 119.3(6) . . ?
C61 C63 C62 120.7(5) . . ?
C61 C63 O23 121.3(6) . . ?
C62 C63 O23 117.9(6) . . ?
C65 C64 C66 120.4(5) . . ?
C65 C64 O23 124.1(5) . . ?
C66 C64 O23 115.2(5) . . ?
C64 C65 C67 119.7(5) . . ?
C68 C66 C64 118.6(6) . . ?
C69 C67 C65 121.0(6) . . ?
C69 C68 C66 122.6(5) . . ?
C68 C69 C67 117.4(5) . . ?
C68 C69 C70 120.7(5) . . ?
C67 C69 C70 121.9(5) . . ?
O24 C70 O25 120.6(5) . . ?
O24 C70 C69 121.2(5) . . ?
O25 C70 C69 118.1(5) . . ?
O24 C70 Tb3 61.1(3) . 2_556 ?
O25 C70 Tb3 61.4(3) . 2_556 ?
C69 C70 Tb3 163.2(4) . 2_556 ?
O27 C71 O26 124.2(5) . . ?
O27 C71 C72 119.5(5) . . ?
O26 C71 C72 116.4(5) . . ?
C74 C72 C73 118.9(6) . . ?
C74 C72 C71 121.2(5) . . ?
C73 C72 C71 119.8(5) . . ?
C72 C73 C75 120.1(6) . . ?
C72 C74 C76 121.5(6) . . ?
C77 C75 C73 120.1(6) . . ?
C77 C76 C74 118.8(7) . . ?
C75 C77 C76 120.5(6) . . ?
C75 C77 O28 123.9(6) . . ?
C76 C77 O28 115.6(6) . . ?
C80 C78 C79 121.8(7) . . ?
C80 C78 O28 117.7(9) . . ?
C79 C78 O28 120.4(9) . . ?
C78 C79 C81 118.9(8) . . ?
C78 C80 C82 120.0(8) . . ?
C83 C81 C79 120.1(7) . . ?
C83 C82 C80 119.9(8) . . ?
C82 C83 C81 119.2(6) . . ?
C82 C83 C84 120.3(6) . . ?
C81 C83 C84 120.5(5) . . ?
O29 C84 O30 125.8(5) . . ?
O29 C84 C83 117.3(6) . . ?
O30 C84 C83 116.9(5) . . ?
O33 C85 N1 132.5(11) . . ?
C85 N1 C86 130.3(11) . . ?
C85 N1 C87 115.0(11) . . ?
C86 N1 C87 113.4(10) . . ?
C1 O1 Tb4 141.9(4) . 1_655 ?
C1 O2 Tb1 156.4(4) . . ?
C7 O3 C8 120.9(5) . . ?
C14 O4 Tb2 95.2(3) . 2_646 ?
C14 O5 Tb1 145.7(3) . 2_646 ?
C14 O5 Tb2 90.8(3) . 2_646 ?
Tb1 O5 Tb2 102.07(11) 2_646 2_646 ?
C15 O6 Tb1 106.9(3) . . ?
C15 O7 Tb2 146.0(3) . . ?
C15 O7 Tb1 83.1(3) . . ?
Tb2 O7 Tb1 92.97(11) . . ?
C22 O8 C21 121.4(5) . . ?
C28 O9 Tb3 130.4(4) . 3_556 ?
C28 O10 Tb4 133.4(4) . 3_556 ?
C29 O11 Tb1 142.8(3) . . ?
C29 O11 Tb2 89.2(3) . . ?
Tb1 O11 Tb2 99.88(11) . . ?
C29 O12 Tb2 96.4(3) . . ?
C36 O13 C34 121.4(4) . . ?
C42 O14 Tb1 166.3(4) . 2_646 ?
C42 O15 Tb4 135.3(4) . 2_546 ?
C43 O16 Tb2 154.8(3) . . ?
C43 O16 Tb3 87.5(3) . . ?
Tb2 O16 Tb3 96.37(11) . . ?
C43 O17 Tb3 99.9(3) . . ?
C49 O18 C50 121.1(5) . . ?
C56 O19 Tb2 99.1(3) . 4_666 ?
C56 O20 Tb3 143.4(3) . 4_666 ?
C56 O20 Tb2 88.3(3) . 4_666 ?
Tb3 O20 Tb2 96.32(11) 4_666 4_666 ?
C57 O21 Tb3 131.3(3) . . ?
C57 O22 Tb4 168.9(4) . . ?
C64 O23 C63 117.7(4) . . ?
C70 O24 Tb3 93.3(3) . 2_556 ?
C70 O25 Tb2 148.0(3) . 2_556 ?
C70 O25 Tb3 92.3(3) . 2_556 ?
Tb2 O25 Tb3 99.24(11) 2_556 2_556 ?
C71 O26 Tb3 149.5(4) . . ?
C71 O27 Tb4 130.8(4) . . ?
C77 O28 C78 119.4(5) . . ?
C84 O29 Tb1 139.7(4) . 3_657 ?
C84 O30 Tb4 164.4(4) . 3_557 ?
C85 O33 Tb1 138.0(5) . . ?
O2 Tb1 O14 92.20(15) . 2_656 ?
O2 Tb1 O29 84.17(15) . 3_657 ?
O14 Tb1 O29 80.44(13) 2_656 3_657 ?
O2 Tb1 O5 154.70(14) . 2_656 ?
O14 Tb1 O5 96.81(12) 2_656 2_656 ?
O29 Tb1 O5 74.15(12) 3_657 2_656 ?
O2 Tb1 O33 129.15(17) . . ?
O14 Tb1 O33 73.64(14) 2_656 . ?
O29 Tb1 O33 137.49(15) 3_657 . ?
O5 Tb1 O33 76.14(14) 2_656 . ?
O2 Tb1 O6 79.87(14) . . ?
O14 Tb1 O6 130.55(13) 2_656 . ?
O29 Tb1 O6 145.25(13) 3_657 . ?
O5 Tb1 O6 110.93(13) 2_656 . ?
O33 Tb1 O6 74.47(14) . . ?
O2 Tb1 O11 87.80(14) . . ?
O14 Tb1 O11 152.97(13) 2_656 . ?
O29 Tb1 O11 72.67(12) 3_657 . ?
O5 Tb1 O11 73.55(11) 2_656 . ?
O33 Tb1 O11 125.86(13) . . ?
O6 Tb1 O11 76.04(12) . . ?
O2 Tb1 O31 62.2(3) . . ?
O14 Tb1 O31 67.5(2) 2_656 . ?
O29 Tb1 O31 131.1(3) 3_657 . ?
O5 Tb1 O31 142.9(2) 2_656 . ?
O33 Tb1 O31 67.3(3) . . ?
O6 Tb1 O31 65.7(3) . . ?
O11 Tb1 O31 134.2(2) . . ?
O2 Tb1 O7 122.40(12) . . ?
O14 Tb1 O7 136.96(11) 2_656 . ?
O29 Tb1 O7 123.96(12) 3_657 . ?
O5 Tb1 O7 63.47(10) 2_656 . ?
O33 Tb1 O7 64.83(12) . . ?
O6 Tb1 O7 47.49(12) . . ?
O11 Tb1 O7 61.69(10) . . ?
O31 Tb1 O7 104.4(2) . . ?
O7 Tb2 O25 82.64(12) . 2_546 ?
O7 Tb2 O16 145.69(12) . . ?
O25 Tb2 O16 75.69(12) 2_546 . ?
O7 Tb2 O12 122.87(13) . . ?
O25 Tb2 O12 83.52(13) 2_546 . ?
O16 Tb2 O12 81.04(12) . . ?
O7 Tb2 O19 82.75(13) . 4_565 ?
O25 Tb2 O19 118.26(12) 2_546 4_565 ?
O16 Tb2 O19 84.49(13) . 4_565 ?
O12 Tb2 O19 149.81(13) . 4_565 ?
O7 Tb2 O4 123.83(12) . 2_656 ?
O25 Tb2 O4 152.84(12) 2_546 2_656 ?
O16 Tb2 O4 82.84(12) . 2_656 ?
O12 Tb2 O4 76.80(13) . 2_656 ?
O19 Tb2 O4 75.21(13) 4_565 2_656 ?
O7 Tb2 O5 71.80(11) . 2_656 ?
O25 Tb2 O5 149.64(11) 2_546 2_656 ?
O16 Tb2 O5 134.48(11) . 2_656 ?
O12 Tb2 O5 96.56(12) . 2_656 ?
O19 Tb2 O5 75.22(12) 4_565 2_656 ?
O4 Tb2 O5 52.90(11) 2_656 2_656 ?
O7 Tb2 O11 70.33(12) . . ?
O25 Tb2 O11 85.37(11) 2_546 . ?
O16 Tb2 O11 132.51(11) . . ?
O12 Tb2 O11 53.46(11) . . ?
O19 Tb2 O11 141.80(13) 4_565 . ?
O4 Tb2 O11 97.42(12) 2_656 . ?
O5 Tb2 O11 70.97(10) 2_656 . ?
O7 Tb2 O20 77.42(12) . 4_565 ?
O25 Tb2 O20 66.68(11) 2_546 4_565 ?
O16 Tb2 O20 69.72(11) . 4_565 ?
O12 Tb2 O20 142.16(12) . 4_565 ?
O19 Tb2 O20 51.61(11) 4_565 4_565 ?
O4 Tb2 O20 120.89(12) 2_656 4_565 ?
O5 Tb2 O20 120.99(10) 2_656 4_565 ?
O11 Tb2 O20 139.64(11) . 4_565 ?
O7 Tb2 C14 97.98(15) . 2_656 ?
O25 Tb2 C14 170.18(13) 2_546 2_656 ?
O16 Tb2 C14 107.87(14) . 2_656 ?
O12 Tb2 C14 87.98(14) . 2_656 ?
O19 Tb2 C14 71.47(13) 4_565 2_656 ?
O4 Tb2 C14 26.03(13) 2_656 2_656 ?
O5 Tb2 C14 27.00(12) 2_656 2_656 ?
O11 Tb2 C14 85.63(13) . 2_656 ?
O20 Tb2 C14 123.07(12) 4_565 2_656 ?
O7 Tb2 C56 77.65(14) . 4_565 ?
O25 Tb2 C56 92.82(14) 2_546 4_565 ?
O16 Tb2 C56 77.21(13) . 4_565 ?
O12 Tb2 C56 158.18(14) . 4_565 ?
O19 Tb2 C56 25.44(13) 4_565 4_565 ?
O4 Tb2 C56 98.51(14) 2_656 4_565 ?
O5 Tb2 C56 97.32(13) 2_656 4_565 ?
O11 Tb2 C56 147.90(13) . 4_565 ?
O20 Tb2 C56 26.24(12) 4_565 4_565 ?
C14 Tb2 C56 96.89(15) 2_656 4_565 ?
O26 Tb3 O9 82.09(15) . 3_556 ?
O26 Tb3 O21 82.33(13) . . ?
O9 Tb3 O21 119.31(14) 3_556 . ?
O26 Tb3 O20 147.65(13) . 4_565 ?
O9 Tb3 O20 88.28(15) 3_556 4_565 ?
O21 Tb3 O20 75.65(12) . 4_565 ?
O26 Tb3 O17 79.85(14) . . ?
O9 Tb3 O17 147.67(16) 3_556 . ?
O21 Tb3 O17 84.52(14) . . ?
O20 Tb3 O17 120.52(12) 4_565 . ?
O26 Tb3 O24 88.36(14) . 2_546 ?
O9 Tb3 O24 76.31(15) 3_556 2_546 ?
O21 Tb3 O24 160.16(13) . 2_546 ?
O20 Tb3 O24 119.29(13) 4_565 2_546 ?
O17 Tb3 O24 76.58(13) . 2_546 ?
O26 Tb3 O25 138.11(13) . 2_546 ?
O9 Tb3 O25 77.82(13) 3_556 2_546 ?
O21 Tb3 O25 139.48(11) . 2_546 ?
O20 Tb3 O25 68.09(11) 4_565 2_546 ?
O17 Tb3 O25 98.44(13) . 2_546 ?
O24 Tb3 O25 51.37(12) 2_546 2_546 ?
O26 Tb3 O16 130.69(13) . . ?
O9 Tb3 O16 144.62(13) 3_556 . ?
O21 Tb3 O16 82.95(11) . . ?
O20 Tb3 O16 70.00(11) 4_565 . ?
O17 Tb3 O16 52.04(12) . . ?
O24 Tb3 O16 90.04(12) 2_546 . ?
O25 Tb3 O16 68.37(10) 2_546 . ?
O26 Tb3 C70 112.11(16) . 2_546 ?
O9 Tb3 C70 71.85(15) 3_556 2_546 ?
O21 Tb3 C70 163.70(14) . 2_546 ?
O20 Tb3 C70 93.75(15) 4_565 2_546 ?
O17 Tb3 C70 90.52(15) . 2_546 ?
O24 Tb3 C70 25.59(13) 2_546 2_546 ?
O25 Tb3 C70 26.29(13) 2_546 2_546 ?
O16 Tb3 C70 81.77(13) . 2_546 ?
O30 Tb4 O22 87.47(16) 3_557 . ?
O30 Tb4 O1 84.26(15) 3_557 1_455 ?
O22 Tb4 O1 167.45(15) . 1_455 ?
O30 Tb4 O15 79.25(15) 3_557 2_556 ?
O22 Tb4 O15 79.62(14) . 2_556 ?
O1 Tb4 O15 107.94(14) 1_455 2_556 ?
O30 Tb4 O10 153.23(15) 3_557 3_556 ?
O22 Tb4 O10 83.70(14) . 3_556 ?
O1 Tb4 O10 99.59(14) 1_455 3_556 ?
O15 Tb4 O10 123.49(15) 2_556 3_556 ?
O30 Tb4 O27 76.66(14) 3_557 . ?
O22 Tb4 O27 90.55(13) . . ?
O1 Tb4 O27 78.39(14) 1_455 . ?
O15 Tb4 O27 154.34(15) 2_556 . ?
O10 Tb4 O27 78.20(14) 3_556 . ?
O30 Tb4 O32 138.41(18) 3_557 . ?
O22 Tb4 O32 111.51(19) . . ?
O1 Tb4 O32 80.83(18) 1_455 . ?
O15 Tb4 O32 69.02(18) 2_556 . ?
O10 Tb4 O32 68.03(18) 3_556 . ?
O27 Tb4 O32 136.38(17) . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.102


# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 39 3 ' '
2 -0.500 0.000 0.273 1237 287 ' '
3 0.000 0.500 0.933 1237 287 ' '
4 0.500 0.500 0.500 39 3 ' '
_platon_squeeze_void_probe_radius 1.20
_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_8
_audit_block_doi                 10.5517/cc1j7h7h
_database_code_depnum_ccdc_archive 'CCDC 1407376'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H59 Dy4 N O33'
_chemical_formula_sum            'C87 H59 Dy4 N O33'
_chemical_formula_weight         2296.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.970(4)
_cell_length_b                   28.166(7)
_cell_length_c                   23.583(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.092(3)
_cell_angle_gamma                90
_cell_volume                     10083(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9241
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.05

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    3.004
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97124
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18265
_reflns_number_gt                13141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'DFIX 0.85 0.01 O32 H32A O32 H32B,DFIX 1.32 0.01 H32A H32B,DFIX 0.85 0.02 O32 H32B,DFIX 0.85 0.02 O32 H32A,ISOR 0.01 C87'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+15.9007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18257
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.016
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3318(5) 0.0310(3) 0.7690(3) 0.0441(18) Uani 1 1 d . . . . .
C2 C 0.3692(5) -0.0073(2) 0.7399(3) 0.0438(18) Uani 1 1 d . . . . .
C3 C 0.3804(6) -0.0533(3) 0.7631(4) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.3688 -0.0598 0.7986 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3891(5) 0.0010(3) 0.6893(4) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.3846 0.0318 0.6746 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4084(7) -0.0889(3) 0.7338(4) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.4181 -0.1193 0.7500 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4158(5) -0.0345(2) 0.6585(4) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.4292 -0.0279 0.6236 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4221(5) -0.0793(3) 0.6804(4) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.4366(6) -0.1619(3) 0.6585(4) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.3547(6) -0.1800(3) 0.6518(5) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.3052 -0.1607 0.6396 0.091 Uiso 1 1 calc R U . . .
C10 C 0.5091(5) -0.1908(3) 0.6749(3) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.5646 -0.1785 0.6786 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3468(5) -0.2270(3) 0.6633(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.2912 -0.2395 0.6586 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4993(5) -0.2379(3) 0.6860(3) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.5484 -0.2577 0.6967 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4188(4) -0.2561(2) 0.6815(3) 0.0379(16) Uani 1 1 d . . . . .
C14 C 0.4088(5) -0.3066(2) 0.6986(3) 0.0404(17) Uani 1 1 d . . . . .
C15 C 0.2961(5) 0.2063(2) 0.7388(3) 0.0402(17) Uani 1 1 d . . . . .
C16 C 0.2295(5) 0.2430(3) 0.7107(3) 0.0483(19) Uani 1 1 d . . . . .
C17 C 0.2560(6) 0.2901(3) 0.7148(4) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.3145 0.2979 0.7342 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1429(5) 0.2311(3) 0.6806(3) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.1254 0.1995 0.6778 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1948(8) 0.3259(3) 0.6896(4) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.2111 0.3577 0.6923 0.096 Uiso 1 1 calc R U . . .
C20 C 0.0828(6) 0.2660(4) 0.6550(4) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.0249 0.2581 0.6341 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1089(8) 0.3119(4) 0.6604(4) 0.089(4) Uani 1 1 d . . . . .
C22 C 0.0075(6) 0.3550(3) 0.5809(4) 0.073(3) Uani 1 1 d . . . . .
C23 C -0.0605(6) 0.3876(3) 0.5682(3) 0.064(2) Uani 1 1 d . . . . .
H23 H -0.0735 0.4041 0.5986 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0315(6) 0.3334(4) 0.5353(4) 0.089(4) Uani 1 1 d . . . . .
H24 H 0.0793 0.3128 0.5442 0.107 Uiso 1 1 calc R U . . .
C25 C -0.1081(5) 0.3951(3) 0.5100(3) 0.057(2) Uani 1 1 d . . . . .
H25 H -0.1560 0.4156 0.5009 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0162(6) 0.3427(3) 0.4768(4) 0.070(3) Uani 1 1 d . . . . .
H26 H -0.0002 0.3284 0.4462 0.084 Uiso 1 1 calc R U . . .
C27 C -0.0861(4) 0.3725(3) 0.4636(3) 0.0443(18) Uani 1 1 d . . . . .
C28 C -0.1457(5) 0.3796(3) 0.4017(3) 0.0437(18) Uani 1 1 d . . . . .
C29 C 0.4135(5) 0.1167(3) 0.6357(3) 0.0416(18) Uani 1 1 d . . . . .
C30 C 0.3264(5) 0.1061(3) 0.5909(3) 0.0424(18) Uani 1 1 d . . . . .
C31 C 0.2505(5) 0.1219(3) 0.6006(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.2543 0.1382 0.6356 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3194(5) 0.0814(3) 0.5395(4) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.3701 0.0704 0.5325 0.074 Uiso 1 1 calc R U . . .
C33 C 0.1679(5) 0.1140(3) 0.5589(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.1172 0.1252 0.5657 0.077 Uiso 1 1 calc R U . . .
C34 C 0.2379(5) 0.0726(3) 0.4977(4) 0.069(3) Uani 1 1 d . . . . .
H34 H 0.2345 0.0556 0.4633 0.083 Uiso 1 1 calc R U . . .
C35 C 0.1626(5) 0.0891(3) 0.5073(4) 0.061(2) Uani 1 1 d . . . . .
C36 C 0.0486(5) 0.0448(4) 0.4364(4) 0.069(3) Uani 1 1 d . . . . .
C37 C -0.0207(7) 0.0514(4) 0.3841(5) 0.126(5) Uani 1 1 d . . . . .
H37 H -0.0398 0.0817 0.3707 0.152 Uiso 1 1 calc R U . . .
C38 C 0.0797(5) 0.0011(3) 0.4548(4) 0.067(3) Uani 1 1 d . . . . .
H38 H 0.1262 -0.0030 0.4898 0.081 Uiso 1 1 calc R U . . .
C39 C -0.0605(6) 0.0118(4) 0.3525(5) 0.110(4) Uani 1 1 d . . . . .
H39 H -0.1089 0.0158 0.3186 0.132 Uiso 1 1 calc R U . . .
C40 C 0.0400(5) -0.0384(3) 0.4197(4) 0.061(2) Uani 1 1 d . . . . .
H40 H 0.0625 -0.0685 0.4312 0.073 Uiso 1 1 calc R U . . .
C41 C -0.0303(4) -0.0334(3) 0.3697(3) 0.0469(19) Uani 1 1 d . . . . .
C42 C -0.0705(6) -0.0743(3) 0.3324(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.7723(5) 0.2198(2) 0.6841(3) 0.0402(17) Uani 1 1 d . . . . .
C44 C 0.7576(4) 0.2711(2) 0.6679(3) 0.0380(16) Uani 1 1 d . . . . .
C45 C 0.6727(4) 0.2879(2) 0.6393(3) 0.0433(18) Uani 1 1 d . . . . .
H45 H 0.6254 0.2669 0.6305 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8267(4) 0.3027(3) 0.6787(3) 0.0480(19) Uani 1 1 d . . . . .
H46 H 0.8841 0.2918 0.6953 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6577(5) 0.3348(2) 0.6238(3) 0.0469(19) Uani 1 1 d . . . . .
H47 H 0.6008 0.3453 0.6041 0.056 Uiso 1 1 calc R U . . .
C48 C 0.8122(5) 0.3501(3) 0.6652(3) 0.051(2) Uani 1 1 d . . . . .
H48 H 0.8594 0.3711 0.6747 0.061 Uiso 1 1 calc R U . . .
C49 C 0.7277(5) 0.3669(3) 0.6375(3) 0.0482(19) Uani 1 1 d . . . . .
C50 C 0.7633(5) 0.4494(2) 0.6383(4) 0.0474(19) Uani 1 1 d . . . . .
C51 C 0.7757(5) 0.4786(3) 0.5954(4) 0.055(2) Uani 1 1 d . . . . .
H51 H 0.7485 0.4720 0.5552 0.065 Uiso 1 1 calc R U . . .
C52 C 0.7981(6) 0.4598(3) 0.6974(4) 0.068(3) Uani 1 1 d . . . . .
H52 H 0.7864 0.4405 0.7260 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8294(5) 0.5181(3) 0.6123(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.8397 0.5374 0.5831 0.063 Uiso 1 1 calc R U . . .
C54 C 0.8512(5) 0.4995(3) 0.7144(4) 0.060(2) Uani 1 1 d . . . . .
H54 H 0.8761 0.5064 0.7547 0.072 Uiso 1 1 calc R U . . .
C55 C 0.8678(4) 0.5293(2) 0.6719(3) 0.0394(17) Uani 1 1 d . . . . .
C56 C 0.9288(4) 0.5709(2) 0.6889(3) 0.0367(16) Uani 1 1 d . . . . .
C57 C 0.7396(5) 0.0578(3) 0.6633(3) 0.0467(19) Uani 1 1 d . . . . .
C58 C 0.7285(4) 0.0058(3) 0.6541(3) 0.0395(17) Uani 1 1 d . . . . .
C59 C 0.6447(5) -0.0134(3) 0.6365(3) 0.0474(19) Uani 1 1 d . . . . .
H59 H 0.5958 0.0061 0.6307 0.057 Uiso 1 1 calc R U . . .
C60 C 0.8011(4) -0.0239(3) 0.6636(3) 0.0447(18) Uani 1 1 d . . . . .
H60 H 0.8574 -0.0109 0.6747 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6343(5) -0.0614(2) 0.6277(3) 0.050(2) Uani 1 1 d . . . . .
H61 H 0.5779 -0.0742 0.6147 0.060 Uiso 1 1 calc R U . . .
C62 C 0.7909(5) -0.0720(3) 0.6569(3) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.8398 -0.0918 0.6649 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7060(5) -0.0908(2) 0.6378(3) 0.050(2) Uani 1 1 d . . . . .
C64 C 0.7526(5) -0.1731(3) 0.6405(5) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.7810(6) -0.1873(3) 0.6978(5) 0.081(3) Uani 1 1 d . . . . .
H65 H 0.7641 -0.1714 0.7270 0.097 Uiso 1 1 calc R U . . .
C66 C 0.7811(7) -0.1932(4) 0.5982(4) 0.097(4) Uani 1 1 d . . . . .
H66 H 0.7636 -0.1813 0.5595 0.116 Uiso 1 1 calc R U . . .
C67 C 0.8368(6) -0.2271(3) 0.7121(4) 0.067(3) Uani 1 1 d . . . . .
H67 H 0.8559 -0.2380 0.7513 0.081 Uiso 1 1 calc R U . . .
C68 C 0.8368(7) -0.2318(3) 0.6133(4) 0.090(3) Uani 1 1 d . . . . .
H68 H 0.8568 -0.2459 0.5842 0.108 Uiso 1 1 calc R U . . .
C69 C 0.8635(5) -0.2499(2) 0.6699(3) 0.0456(19) Uani 1 1 d . . . . .
C70 C 0.9232(4) -0.2915(2) 0.6855(3) 0.0367(16) Uani 1 1 d . . . . .
C71 C 0.7962(5) 0.1296(2) 0.8085(3) 0.0450(18) Uani 1 1 d . . . . .
C72 C 0.8346(5) 0.1242(3) 0.8752(4) 0.053(2) Uani 1 1 d . . . . .
C73 C 0.7810(6) 0.1326(3) 0.9123(4) 0.068(3) Uani 1 1 d . . . . .
H73 H 0.7224 0.1415 0.8958 0.082 Uiso 1 1 calc R U . . .
C74 C 0.9195(7) 0.1101(4) 0.9008(5) 0.097(4) Uani 1 1 d . . . . .
H74 H 0.9554 0.1039 0.8772 0.117 Uiso 1 1 calc R U . . .
C75 C 0.9531(8) 0.1048(4) 0.9642(6) 0.109(4) Uani 1 1 d . . . . .
H75 H 1.0105 0.0942 0.9815 0.131 Uiso 1 1 calc R U . . .
C76 C 0.8183(8) 0.1271(3) 0.9747(4) 0.087(3) Uani 1 1 d . . . . .
H76 H 0.7839 0.1320 0.9995 0.105 Uiso 1 1 calc R U . . .
C77 C 0.9041(9) 0.1148(4) 0.9983(5) 0.085(3) Uani 1 1 d . . . . .
C78 C 0.9475(8) 0.0707(3) 1.0906(4) 0.096(4) Uani 1 1 d . . . . .
C79 C 0.8867(7) 0.0350(3) 1.0706(4) 0.092(4) Uani 1 1 d . . . . .
H79 H 0.8434 0.0374 1.0337 0.111 Uiso 1 1 calc R U . . .
C80 C 1.0106(8) 0.0677(4) 1.1449(5) 0.139(6) Uani 1 1 d . . . . .
H80 H 1.0483 0.0931 1.1595 0.167 Uiso 1 1 calc R U . . .
C81 C 1.0179(6) 0.0269(4) 1.1777(4) 0.096(4) Uani 1 1 d . . . . .
H81 H 1.0646 0.0234 1.2127 0.115 Uiso 1 1 calc R U . . .
C82 C 0.8912(6) -0.0041(3) 1.1061(4) 0.082(3) Uani 1 1 d . . . . .
H82 H 0.8490 -0.0279 1.0938 0.099 Uiso 1 1 calc R U . . .
C83 C 0.9570(5) -0.0087(3) 1.1593(4) 0.052(2) Uani 1 1 d . . . . .
C84 C 0.9603(5) -0.0505(3) 1.1986(3) 0.0437(18) Uani 1 1 d . . . . .
C85 C 0.4564(7) 0.2263(4) 0.6283(6) 0.101(4) Uani 1 1 d . . . . .
H85 H 0.4424 0.2297 0.6635 0.121 Uiso 1 1 calc R U . . .
C86 C 0.4141(12) 0.2357(8) 0.5270(8) 0.251(12) Uani 1 1 d . . . . .
H86A H 0.4558 0.2575 0.5195 0.301 Uiso 1 1 calc R U . . .
H86B H 0.3581 0.2395 0.4968 0.301 Uiso 1 1 calc R U . . .
H86C H 0.4346 0.2038 0.5261 0.301 Uiso 1 1 calc R U . . .
C87 C 0.3260(14) 0.2674(7) 0.5781(9) 0.252(10) Uiso 1 1 d . . . . .
H87A H 0.3162 0.2700 0.6161 0.302 Uiso 1 1 calc R U . . .
H87B H 0.2795 0.2490 0.5515 0.302 Uiso 1 1 calc R U . . .
H87C H 0.3270 0.2985 0.5617 0.302 Uiso 1 1 calc R U . . .
Dy1 Dy 0.22134(2) 0.10491(2) 0.79003(2) 0.03409(9) Uani 1 1 d . . . . .
Dy2 Dy 0.44000(2) 0.14055(2) 0.78160(2) 0.03018(9) Uani 1 1 d . . . . .
Dy3 Dy 0.60670(2) 0.14227(2) 0.69583(2) 0.03309(9) Uani 1 1 d . . . . .
Dy4 Dy 0.91402(2) 0.13029(2) 0.70754(2) 0.04210(10) Uani 1 1 d . . . . .
N1 N 0.4045(6) 0.2455(4) 0.5852(6) 0.146(5) Uani 1 1 d . . . . .
O1 O 0.2826(3) 0.02235(17) 0.7996(2) 0.0557(14) Uani 1 1 d . . . . .
O2 O 0.3474(3) 0.07418(15) 0.7581(2) 0.0431(12) Uani 1 1 d . . . . .
O3 O 0.4481(4) -0.11438(18) 0.6473(3) 0.0736(19) Uani 1 1 d . . . . .
O4 O 0.4767(3) -0.32833(17) 0.7270(2) 0.0580(15) Uani 1 1 d . . . . .
O5 O 0.3322(3) -0.32440(17) 0.6852(2) 0.0497(13) Uani 1 1 d . . . . .
O6 O 0.2749(3) 0.16224(16) 0.7378(2) 0.0408(11) Uani 1 1 d . . . . .
O7 O 0.3751(3) 0.21765(17) 0.7610(2) 0.0540(14) Uani 1 1 d . . . . .
O8 O 0.0504(6) 0.3494(3) 0.6400(3) 0.131(4) Uani 1 1 d . . . . .
O9 O -0.1278(3) 0.36181(16) 0.3570(2) 0.0411(12) Uani 1 1 d . . . . .
O10 O -0.2146(3) 0.40427(18) 0.3935(2) 0.0541(14) Uani 1 1 d . . . . .
O11 O 0.4154(3) 0.14127(16) 0.6811(2) 0.0467(13) Uani 1 1 d . . . . .
O12 O 0.4832(3) 0.10283(18) 0.6264(2) 0.0510(13) Uani 1 1 d . . . . .
O13 O 0.0796(4) 0.0864(2) 0.4669(3) 0.091(2) Uani 1 1 d . . . . .
O14 O -0.0240(4) -0.1103(2) 0.3340(2) 0.0605(15) Uani 1 1 d . . . . .
O15 O -0.1492(3) -0.0715(2) 0.3002(2) 0.0711(18) Uani 1 1 d . . . . .
O16 O 0.7061(3) 0.19470(16) 0.6807(2) 0.0509(13) Uani 1 1 d . . . . .
O17 O 0.8502(3) 0.20454(18) 0.6997(3) 0.0618(15) Uani 1 1 d . . . . .
O18 O 0.7055(4) 0.41215(18) 0.6174(3) 0.0705(17) Uani 1 1 d . . . . .
O19 O 0.9480(3) 0.58809(15) 0.7416(2) 0.0383(11) Uani 1 1 d . . . . .
O20 O 0.9615(3) 0.58662(17) 0.6515(2) 0.0493(13) Uani 1 1 d . . . . .
O21 O 0.6768(3) 0.07979(19) 0.6732(3) 0.0704(18) Uani 1 1 d . . . . .
O22 O 0.8085(3) 0.07741(19) 0.6602(2) 0.0606(15) Uani 1 1 d . . . . .
O23 O 0.6877(4) -0.13777(17) 0.6238(3) 0.080(2) Uani 1 1 d . . . . .
O24 O 0.9431(3) -0.30902(15) 0.73763(19) 0.0371(11) Uani 1 1 d . . . . .
O25 O 0.9574(3) -0.30715(17) 0.6484(2) 0.0504(13) Uani 1 1 d . . . . .
O26 O 0.8482(4) 0.1269(2) 0.7795(2) 0.0628(15) Uani 1 1 d . . . . .
O27 O 0.7160(3) 0.13739(17) 0.7883(2) 0.0484(13) Uani 1 1 d . . . . .
O28 O 0.9443(6) 0.1133(2) 1.0587(3) 0.136(4) Uani 1 1 d . . . . .
O29 O 0.8919(3) -0.07536(18) 1.1868(2) 0.0570(14) Uani 1 1 d . . . . .
O30 O 1.0284(3) -0.05915(17) 1.2407(2) 0.0524(13) Uani 1 1 d . . . . .
O31 O 0.5213(3) 0.2042(2) 0.6334(3) 0.0639(16) Uani 1 1 d . . . . .
O32 O 0.6159(9) 0.1383(4) 0.5868(6) 0.229(6) Uiso 1 1 d D . . . .
H32A H 0.5837 0.1137 0.5768 0.275 Uiso 1 1 d DR U . . .
H32B H 0.5826 0.1625 0.5773 0.275 Uiso 1 1 d DR U . . .
O33 O 0.8823(5) 0.1599(3) 0.6063(4) 0.130(3) Uiso 1 1 d . . . . .
H33A H 0.8679 0.1546 0.5690 0.156 Uiso 1 1 d R U . . .
H33B H 0.8665 0.1881 0.6109 0.156 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.246(8) . ?
C1 O2 1.283(8) . ?
C1 C2 1.499(10) . ?
C2 C4 1.347(10) . ?
C2 C3 1.395(10) . ?
C3 C5 1.370(10) . ?
C4 C6 1.379(10) . ?
C5 C7 1.369(10) . ?
C6 C7 1.356(10) . ?
C7 O3 1.401(8) . ?
C8 C10 1.369(10) . ?
C8 C9 1.367(11) . ?
C8 O3 1.387(8) . ?
C9 C11 1.363(10) . ?
C10 C12 1.372(10) . ?
C11 C13 1.369(9) . ?
C12 C13 1.357(9) . ?
C13 C14 1.501(9) . ?
C14 O4 1.244(8) . ?
C14 O5 1.268(8) . ?
C15 O7 1.249(8) . ?
C15 O6 1.285(8) . ?
C15 C16 1.484(9) . ?
C16 C17 1.385(11) . ?
C16 C18 1.385(10) . ?
C17 C19 1.402(11) . ?
C18 C20 1.376(10) . ?
C19 C21 1.388(14) . ?
C20 C21 1.351(14) . ?
C21 O8 1.393(10) . ?
C22 O8 1.359(9) . ?
C22 C23 1.383(10) . ?
C22 C24 1.388(11) . ?
C23 C25 1.362(10) . ?
C24 C26 1.379(10) . ?
C25 C27 1.403(10) . ?
C26 C27 1.353(10) . ?
C27 C28 1.487(10) . ?
C28 O10 1.264(8) . ?
C28 O9 1.277(8) . ?
C28 Dy1 2.857(8) 4_565 ?
C29 O12 1.261(8) . ?
C29 O11 1.266(8) . ?
C29 C30 1.493(9) . ?
C30 C32 1.370(10) . ?
C30 C31 1.375(10) . ?
C31 C33 1.397(10) . ?
C32 C34 1.389(10) . ?
C33 C35 1.383(11) . ?
C34 C35 1.372(11) . ?
C35 O13 1.375(9) . ?
C36 C38 1.348(12) . ?
C36 O13 1.383(10) . ?
C36 C37 1.390(12) . ?
C37 C39 1.381(12) . ?
C38 C40 1.412(11) . ?
C39 C41 1.377(12) . ?
C40 C41 1.360(10) . ?
C41 C42 1.471(10) . ?
C42 O14 1.250(10) . ?
C42 O15 1.253(9) . ?
C43 O16 1.254(8) . ?
C43 O17 1.257(8) . ?
C43 C44 1.495(9) . ?
C44 C46 1.378(9) . ?
C44 C45 1.396(9) . ?
C45 C47 1.373(9) . ?
C46 C48 1.376(10) . ?
C47 C49 1.395(9) . ?
C48 C49 1.386(10) . ?
C49 O18 1.368(8) . ?
C50 C51 1.366(10) . ?
C50 C52 1.363(10) . ?
C50 O18 1.384(8) . ?
C51 C53 1.385(10) . ?
C52 C54 1.384(10) . ?
C53 C55 1.386(9) . ?
C54 C55 1.394(10) . ?
C55 C56 1.496(9) . ?
C56 O20 1.239(7) . ?
C56 O19 1.280(8) . ?
C56 Dy2 2.796(7) 2_656 ?
C57 O22 1.254(8) . ?
C57 O21 1.261(8) . ?
C57 C58 1.481(10) . ?
C58 C59 1.382(9) . ?
C58 C60 1.391(9) . ?
C59 C61 1.371(9) . ?
C60 C62 1.369(10) . ?
C61 C63 1.373(9) . ?
C62 C63 1.395(10) . ?
C63 O23 1.372(8) . ?
C64 C66 1.343(12) . ?
C64 C65 1.346(12) . ?
C64 O23 1.402(9) . ?
C65 C67 1.406(11) . ?
C66 C68 1.382(11) . ?
C67 C69 1.359(10) . ?
C68 C69 1.367(10) . ?
C69 C70 1.483(9) . ?
C70 O25 1.248(7) . ?
C70 O24 1.270(7) . ?
C70 Dy2 2.827(7) 2_646 ?
C71 O26 1.232(9) . ?
C71 O27 1.239(8) . ?
C71 C72 1.507(10) . ?
C72 C74 1.361(11) . ?
C72 C73 1.420(11) . ?
C73 C76 1.414(11) . ?
C74 C75 1.431(14) . ?
C75 C77 1.315(15) . ?
C76 C77 1.354(14) . ?
C77 O28 1.368(11) . ?
C78 C80 1.364(12) . ?
C78 C79 1.374(12) . ?
C78 O28 1.410(10) . ?
C79 C82 1.373(11) . ?
C80 C81 1.369(12) . ?
C81 C83 1.372(10) . ?
C82 C83 1.370(10) . ?
C83 C84 1.489(10) . ?
C84 O30 1.247(8) . ?
C84 O29 1.254(8) . ?
C85 O31 1.183(11) . ?
C85 N1 1.220(12) . ?
C86 N1 1.453(18) . ?
C87 N1 1.36(2) . ?
Dy1 O29 2.208(5) 3_657 ?
Dy1 O15 2.284(5) 3_556 ?
Dy1 O5 2.313(5) 2_556 ?
Dy1 O10 2.348(5) 4_666 ?
Dy1 O6 2.347(5) . ?
Dy1 O1 2.506(5) . ?
Dy1 O2 2.512(4) . ?
Dy1 O9 2.611(4) 4_666 ?
Dy1 C28 2.857(8) 4_666 ?
Dy2 O11 2.280(5) . ?
Dy2 O2 2.341(4) . ?
Dy2 O9 2.353(4) 4_666 ?
Dy2 O7 2.390(5) . ?
Dy2 O20 2.394(5) 2_646 ?
Dy2 O25 2.430(5) 2_656 ?
Dy2 O24 2.497(4) 2_656 ?
Dy2 O19 2.508(4) 2_646 ?
Dy2 O6 2.589(5) . ?
Dy2 C56 2.796(7) 2_646 ?
Dy2 C70 2.827(7) 2_656 ?
Dy3 O21 2.237(5) . ?
Dy3 O16 2.275(5) . ?
Dy3 O27 2.335(5) . ?
Dy3 O24 2.398(4) 2_656 ?
Dy3 O12 2.408(5) . ?
Dy3 O31 2.412(5) . ?
Dy3 O19 2.463(4) 2_646 ?
Dy3 O32 2.623(12) . ?
Dy4 O26 2.259(6) . ?
Dy4 O4 2.261(5) 2_656 ?
Dy4 O22 2.266(5) . ?
Dy4 O17 2.309(5) . ?
Dy4 O14 2.331(5) 3_656 ?
Dy4 O30 2.378(5) 3_757 ?
Dy4 O33 2.430(8) . ?
O4 Dy4 2.261(5) 2_646 ?
O5 Dy1 2.312(5) 2_546 ?
O9 Dy2 2.353(4) 4_565 ?
O9 Dy1 2.611(4) 4_565 ?
O10 Dy1 2.348(5) 4_565 ?
O14 Dy4 2.331(5) 3_656 ?
O15 Dy1 2.284(5) 3_556 ?
O19 Dy3 2.463(4) 2_656 ?
O19 Dy2 2.508(4) 2_656 ?
O20 Dy2 2.394(5) 2_656 ?
O24 Dy3 2.398(4) 2_646 ?
O24 Dy2 2.497(4) 2_646 ?
O25 Dy2 2.430(5) 2_646 ?
O29 Dy1 2.208(5) 3_657 ?
O30 Dy4 2.378(5) 3_757 ?

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
O1 C1 O2 119.8(7) . . ?
O1 C1 C2 122.5(7) . . ?
O2 C1 C2 117.5(7) . . ?
C4 C2 C3 118.2(7) . . ?
C4 C2 C1 121.1(7) . . ?
C3 C2 C1 120.6(7) . . ?
C5 C3 C2 120.2(8) . . ?
C2 C4 C6 122.6(7) . . ?
C7 C5 C3 119.4(8) . . ?
C7 C6 C4 118.1(7) . . ?
C6 C7 C5 121.4(7) . . ?
C6 C7 O3 116.3(7) . . ?
C5 C7 O3 122.2(7) . . ?
C10 C8 C9 120.3(7) . . ?
C10 C8 O3 118.5(7) . . ?
C9 C8 O3 121.2(7) . . ?
C11 C9 C8 119.0(8) . . ?
C8 C10 C12 119.6(7) . . ?
C9 C11 C13 121.5(8) . . ?
C13 C12 C10 120.8(7) . . ?
C12 C13 C11 118.8(7) . . ?
C12 C13 C14 120.9(6) . . ?
C11 C13 C14 120.2(6) . . ?
O4 C14 O5 123.6(7) . . ?
O4 C14 C13 117.6(6) . . ?
O5 C14 C13 118.8(6) . . ?
O7 C15 O6 118.8(6) . . ?
O7 C15 C16 120.0(7) . . ?
O6 C15 C16 121.1(7) . . ?
C17 C16 C18 120.2(7) . . ?
C17 C16 C15 118.3(7) . . ?
C18 C16 C15 121.5(7) . . ?
C16 C17 C19 120.1(9) . . ?
C20 C18 C16 120.0(9) . . ?
C21 C19 C17 117.2(9) . . ?
C21 C20 C18 119.3(9) . . ?
C20 C21 C19 123.2(8) . . ?
C20 C21 O8 122.6(11) . . ?
C19 C21 O8 114.1(11) . . ?
O8 C22 C23 114.3(7) . . ?
O8 C22 C24 124.8(7) . . ?
C23 C22 C24 120.7(7) . . ?
C25 C23 C22 118.4(7) . . ?
C26 C24 C22 119.4(7) . . ?
C23 C25 C27 121.3(7) . . ?
C27 C26 C24 120.6(7) . . ?
C26 C27 C25 119.3(7) . . ?
C26 C27 C28 122.8(7) . . ?
C25 C27 C28 117.7(6) . . ?
O10 C28 O9 119.7(7) . . ?
O10 C28 C27 119.1(6) . . ?
O9 C28 C27 121.1(7) . . ?
O10 C28 Dy1 54.0(4) . 4_565 ?
O9 C28 Dy1 65.9(4) . 4_565 ?
C27 C28 Dy1 172.3(5) . 4_565 ?
O12 C29 O11 121.7(6) . . ?
O12 C29 C30 119.5(7) . . ?
O11 C29 C30 118.7(7) . . ?
C32 C30 C31 118.4(7) . . ?
C32 C30 C29 122.0(7) . . ?
C31 C30 C29 119.6(7) . . ?
C30 C31 C33 121.3(7) . . ?
C30 C32 C34 121.4(8) . . ?
C35 C33 C31 119.1(8) . . ?
C35 C34 C32 119.8(8) . . ?
C34 C35 O13 125.0(8) . . ?
C34 C35 C33 119.9(7) . . ?
O13 C35 C33 114.8(8) . . ?
C38 C36 O13 124.7(8) . . ?
C38 C36 C37 121.3(9) . . ?
O13 C36 C37 114.0(9) . . ?
C39 C37 C36 118.6(10) . . ?
C36 C38 C40 118.5(8) . . ?
C41 C39 C37 121.7(9) . . ?
C41 C40 C38 121.8(8) . . ?
C40 C41 C39 118.1(8) . . ?
C40 C41 C42 121.8(8) . . ?
C39 C41 C42 120.0(8) . . ?
O14 C42 O15 122.9(8) . . ?
O14 C42 C41 118.2(8) . . ?
O15 C42 C41 118.9(8) . . ?
O16 C43 O17 124.3(7) . . ?
O16 C43 C44 117.8(6) . . ?
O17 C43 C44 117.9(6) . . ?
C46 C44 C45 118.2(6) . . ?
C46 C44 C43 121.6(6) . . ?
C45 C44 C43 120.2(6) . . ?
C47 C45 C44 121.1(6) . . ?
C48 C46 C44 121.0(7) . . ?
C45 C47 C49 120.1(7) . . ?
C46 C48 C49 120.7(7) . . ?
O18 C49 C48 126.2(7) . . ?
O18 C49 C47 114.8(7) . . ?
C48 C49 C47 118.7(7) . . ?
C51 C50 C52 121.5(7) . . ?
C51 C50 O18 115.2(7) . . ?
C52 C50 O18 122.9(7) . . ?
C50 C51 C53 119.3(7) . . ?
C50 C52 C54 119.2(7) . . ?
C51 C53 C55 120.9(7) . . ?
C52 C54 C55 120.9(8) . . ?
C53 C55 C54 118.0(7) . . ?
C53 C55 C56 119.7(6) . . ?
C54 C55 C56 122.2(7) . . ?
O20 C56 O19 122.0(6) . . ?
O20 C56 C55 118.2(6) . . ?
O19 C56 C55 119.7(6) . . ?
O20 C56 Dy2 58.5(3) . 2_656 ?
O19 C56 Dy2 63.7(3) . 2_656 ?
C55 C56 Dy2 172.3(5) . 2_656 ?
O22 C57 O21 123.9(7) . . ?
O22 C57 C58 119.6(6) . . ?
O21 C57 C58 116.5(7) . . ?
C59 C58 C60 119.5(7) . . ?
C59 C58 C57 119.4(6) . . ?
C60 C58 C57 121.0(6) . . ?
C61 C59 C58 119.5(7) . . ?
C62 C60 C58 121.0(7) . . ?
C59 C61 C63 120.9(7) . . ?
C60 C62 C63 118.9(7) . . ?
O23 C63 C61 115.9(7) . . ?
O23 C63 C62 123.8(6) . . ?
C61 C63 C62 120.1(7) . . ?
C66 C64 C65 122.3(8) . . ?
C66 C64 O23 118.7(9) . . ?
C65 C64 O23 118.9(9) . . ?
C64 C65 C67 118.0(9) . . ?
C64 C66 C68 118.7(9) . . ?
C69 C67 C65 121.3(8) . . ?
C69 C68 C66 121.7(9) . . ?
C67 C69 C68 117.8(7) . . ?
C67 C69 C70 121.0(7) . . ?
C68 C69 C70 121.1(7) . . ?
O25 C70 O24 120.6(6) . . ?
O25 C70 C69 119.5(6) . . ?
O24 C70 C69 119.7(6) . . ?
O25 C70 Dy2 58.9(3) . 2_646 ?
O24 C70 Dy2 62.0(3) . 2_646 ?
C69 C70 Dy2 170.4(5) . 2_646 ?
O26 C71 O27 126.2(7) . . ?
O26 C71 C72 116.5(7) . . ?
O27 C71 C72 117.3(7) . . ?
C74 C72 C73 118.9(8) . . ?
C74 C72 C71 121.2(8) . . ?
C73 C72 C71 119.8(7) . . ?
C76 C73 C72 118.9(9) . . ?
C72 C74 C75 119.4(11) . . ?
C77 C75 C74 121.1(10) . . ?
C77 C76 C73 120.1(11) . . ?
C75 C77 C76 121.4(10) . . ?
C75 C77 O28 117.0(12) . . ?
C76 C77 O28 121.6(13) . . ?
C80 C78 C79 121.0(8) . . ?
C80 C78 O28 116.6(8) . . ?
C79 C78 O28 122.3(8) . . ?
C78 C79 C82 118.6(8) . . ?
C78 C80 C81 119.4(9) . . ?
C80 C81 C83 120.5(8) . . ?
C83 C82 C79 121.0(8) . . ?
C82 C83 C81 119.2(8) . . ?
C82 C83 C84 121.0(7) . . ?
C81 C83 C84 119.8(7) . . ?
O30 C84 O29 123.5(7) . . ?
O30 C84 C83 120.2(6) . . ?
O29 C84 C83 116.2(7) . . ?
O31 C85 N1 131.7(13) . . ?
O29 Dy1 O15 82.0(2) 3_657 3_556 ?
O29 Dy1 O5 82.32(18) 3_657 2_556 ?
O15 Dy1 O5 118.1(2) 3_556 2_556 ?
O29 Dy1 O10 80.07(18) 3_657 4_666 ?
O15 Dy1 O10 148.6(2) 3_556 4_666 ?
O5 Dy1 O10 84.74(18) 2_556 4_666 ?
O29 Dy1 O6 148.11(17) 3_657 . ?
O15 Dy1 O6 87.42(19) 3_556 . ?
O5 Dy1 O6 76.34(16) 2_556 . ?
O10 Dy1 O6 120.56(16) 4_666 . ?
O29 Dy1 O1 87.40(18) 3_657 . ?
O15 Dy1 O1 76.8(2) 3_556 . ?
O5 Dy1 O1 160.22(18) 2_556 . ?
O10 Dy1 O1 76.83(18) 4_666 . ?
O6 Dy1 O1 119.35(16) . . ?
O29 Dy1 O2 137.60(17) 3_657 . ?
O15 Dy1 O2 78.35(17) 3_556 . ?
O5 Dy1 O2 140.01(15) 2_556 . ?
O10 Dy1 O2 98.18(17) 4_666 . ?
O6 Dy1 O2 67.88(15) . . ?
O1 Dy1 O2 51.71(15) . . ?
O29 Dy1 O9 131.17(17) 3_657 4_666 ?
O15 Dy1 O9 144.62(17) 3_556 4_666 ?
O5 Dy1 O9 83.23(15) 2_556 4_666 ?
O10 Dy1 O9 52.29(15) 4_666 4_666 ?
O6 Dy1 O9 69.65(15) . 4_666 ?
O1 Dy1 O9 91.01(16) . 4_666 ?
O2 Dy1 O9 68.31(14) . 4_666 ?
O29 Dy1 C28 105.1(2) 3_657 4_666 ?
O15 Dy1 C28 159.6(2) 3_556 4_666 ?
O5 Dy1 C28 82.11(19) 2_556 4_666 ?
O10 Dy1 C28 25.81(18) 4_666 4_666 ?
O6 Dy1 C28 95.23(19) . 4_666 ?
O1 Dy1 C28 84.33(19) . 4_666 ?
O2 Dy1 C28 83.91(18) . 4_666 ?
O9 Dy1 C28 26.53(16) 4_666 4_666 ?
O11 Dy2 O2 82.44(17) . . ?
O11 Dy2 O9 144.61(17) . 4_666 ?
O2 Dy2 O9 75.60(16) . 4_666 ?
O11 Dy2 O7 81.76(18) . . ?
O2 Dy2 O7 118.37(16) . . ?
O9 Dy2 O7 84.67(17) 4_666 . ?
O11 Dy2 O20 123.86(17) . 2_646 ?
O2 Dy2 O20 83.52(17) . 2_646 ?
O9 Dy2 O20 81.15(16) 4_666 2_646 ?
O7 Dy2 O20 149.90(17) . 2_646 ?
O11 Dy2 O25 124.32(16) . 2_656 ?
O2 Dy2 O25 152.67(16) . 2_656 ?
O9 Dy2 O25 82.80(16) 4_666 2_656 ?
O7 Dy2 O25 75.27(17) . 2_656 ?
O20 Dy2 O25 76.70(17) 2_646 2_656 ?
O11 Dy2 O24 72.74(15) . 2_656 ?
O2 Dy2 O24 149.80(15) . 2_656 ?
O9 Dy2 O24 134.33(15) 4_666 2_656 ?
O7 Dy2 O24 75.39(16) . 2_656 ?
O20 Dy2 O24 96.04(16) 2_646 2_656 ?
O25 Dy2 O24 52.70(15) 2_656 2_656 ?
O11 Dy2 O19 71.51(16) . 2_646 ?
O2 Dy2 O19 85.36(15) . 2_646 ?
O9 Dy2 O19 132.46(15) 4_666 2_646 ?
O7 Dy2 O19 141.67(16) . 2_646 ?
O20 Dy2 O19 53.33(15) 2_646 2_646 ?
O25 Dy2 O19 97.42(16) 2_656 2_646 ?
O24 Dy2 O19 70.80(14) 2_656 2_646 ?
O11 Dy2 O6 75.97(16) . . ?
O2 Dy2 O6 66.64(15) . . ?
O9 Dy2 O6 69.97(15) 4_666 . ?
O7 Dy2 O6 51.75(15) . . ?
O20 Dy2 O6 142.39(16) 2_646 . ?
O25 Dy2 O6 121.11(16) 2_656 . ?
O24 Dy2 O6 121.31(14) 2_656 . ?
O19 Dy2 O6 139.40(14) 2_646 . ?
O11 Dy2 C56 97.99(19) . 2_646 ?
O2 Dy2 C56 82.43(18) . 2_646 ?
O9 Dy2 C56 106.09(18) 4_666 2_646 ?
O7 Dy2 C56 158.77(18) . 2_646 ?
O20 Dy2 C56 26.16(17) 2_646 2_646 ?
O25 Dy2 C56 87.77(18) 2_656 2_646 ?
O24 Dy2 C56 84.24(18) 2_656 2_646 ?
O19 Dy2 C56 27.23(16) 2_646 2_646 ?
O6 Dy2 C56 148.94(17) . 2_646 ?
O11 Dy2 C70 98.53(18) . 2_656 ?
O2 Dy2 C70 169.62(17) . 2_656 ?
O9 Dy2 C70 108.04(18) 4_666 2_656 ?
O7 Dy2 C70 71.93(18) . 2_656 ?
O20 Dy2 C70 87.42(18) 2_646 2_656 ?
O25 Dy2 C70 26.10(16) 2_656 2_656 ?
O24 Dy2 C70 26.70(16) 2_656 2_656 ?
O19 Dy2 C70 85.17(17) 2_646 2_656 ?
O6 Dy2 C70 123.68(17) . 2_656 ?
C56 Dy2 C70 87.21(19) 2_646 2_656 ?
O21 Dy3 O16 92.8(2) . . ?
O21 Dy3 O27 83.82(19) . . ?
O16 Dy3 O27 80.16(17) . . ?
O21 Dy3 O24 153.9(2) . 2_656 ?
O16 Dy3 O24 96.91(16) . 2_656 ?
O27 Dy3 O24 74.13(16) . 2_656 ?
O21 Dy3 O12 80.77(18) . . ?
O16 Dy3 O12 131.04(18) . . ?
O27 Dy3 O12 145.53(17) . . ?
O24 Dy3 O12 109.92(16) 2_656 . ?
O21 Dy3 O31 130.7(2) . . ?
O16 Dy3 O31 74.02(17) . . ?
O27 Dy3 O31 136.81(19) . . ?
O24 Dy3 O31 75.32(18) 2_656 . ?
O12 Dy3 O31 74.35(18) . . ?
O21 Dy3 O19 87.27(19) . 2_646 ?
O16 Dy3 O19 152.88(17) . 2_646 ?
O27 Dy3 O19 72.88(16) . 2_646 ?
O24 Dy3 O19 73.21(15) 2_656 2_646 ?
O12 Dy3 O19 75.74(16) . 2_646 ?
O31 Dy3 O19 125.11(16) . 2_646 ?
O21 Dy3 O32 63.1(3) . . ?
O16 Dy3 O32 67.7(3) . . ?
O27 Dy3 O32 131.2(3) . . ?
O24 Dy3 O32 142.8(3) 2_656 . ?
O12 Dy3 O32 66.3(3) . . ?
O31 Dy3 O32 68.0(3) . . ?
O19 Dy3 O32 134.4(3) 2_646 . ?
O26 Dy4 O4 87.1(2) . 2_656 ?
O26 Dy4 O22 84.0(2) . . ?
O4 Dy4 O22 166.7(2) 2_656 . ?
O26 Dy4 O17 78.5(2) . . ?
O4 Dy4 O17 79.40(18) 2_656 . ?
O22 Dy4 O17 108.27(18) . . ?
O26 Dy4 O14 153.2(2) . 3_656 ?
O4 Dy4 O14 83.63(19) 2_656 3_656 ?
O22 Dy4 O14 100.12(18) . 3_656 ?
O17 Dy4 O14 123.9(2) . 3_656 ?
O26 Dy4 O30 76.98(18) . 3_757 ?
O4 Dy4 O30 89.43(18) 2_656 3_757 ?
O22 Dy4 O30 79.00(18) . 3_757 ?
O17 Dy4 O30 153.55(19) . 3_757 ?
O14 Dy4 O30 77.88(19) 3_656 3_757 ?
O26 Dy4 O33 138.5(2) . . ?
O4 Dy4 O33 112.0(2) 2_656 . ?
O22 Dy4 O33 81.1(2) . . ?
O17 Dy4 O33 70.0(2) . . ?
O14 Dy4 O33 68.0(2) 3_656 . ?
O30 Dy4 O33 136.3(2) 3_757 . ?
C85 N1 C87 131.7(15) . . ?
C85 N1 C86 117.4(13) . . ?
C87 N1 C86 109.4(14) . . ?
C1 O1 Dy1 93.7(4) . . ?
C1 O2 Dy2 148.9(4) . . ?
C1 O2 Dy1 92.5(4) . . ?
Dy2 O2 Dy1 99.21(16) . . ?
C8 O3 C7 119.6(6) . . ?
C14 O4 Dy4 168.5(5) . 2_646 ?
C14 O5 Dy1 132.9(5) . 2_546 ?
C15 O6 Dy1 142.3(4) . . ?
C15 O6 Dy2 89.5(4) . . ?
Dy1 O6 Dy2 96.91(15) . . ?
C15 O7 Dy2 99.8(4) . . ?
C22 O8 C21 120.8(7) . . ?
C28 O9 Dy2 155.3(4) . 4_565 ?
C28 O9 Dy1 87.5(4) . 4_565 ?
Dy2 O9 Dy1 96.17(16) 4_565 4_565 ?
C28 O10 Dy1 100.2(4) . 4_565 ?
C29 O11 Dy2 145.6(5) . . ?
C29 O12 Dy3 108.6(4) . . ?
C35 O13 C36 121.3(7) . . ?
C42 O14 Dy4 134.7(5) . 3_656 ?
C42 O15 Dy1 131.3(5) . 3_556 ?
C43 O16 Dy3 166.3(5) . . ?
C43 O17 Dy4 134.8(5) . . ?
C49 O18 C50 120.7(6) . . ?
C56 O19 Dy3 142.6(4) . 2_656 ?
C56 O19 Dy2 89.0(4) . 2_656 ?
Dy3 O19 Dy2 100.10(15) 2_656 2_656 ?
C56 O20 Dy2 95.4(4) . 2_656 ?
C57 O21 Dy3 156.4(5) . . ?
C57 O22 Dy4 142.4(5) . . ?
C63 O23 C64 122.2(6) . . ?
C70 O24 Dy3 145.2(4) . 2_646 ?
C70 O24 Dy2 91.3(4) . 2_646 ?
Dy3 O24 Dy2 102.24(15) 2_646 2_646 ?
C70 O25 Dy2 95.0(4) . 2_646 ?
C71 O26 Dy4 165.1(5) . . ?
C71 O27 Dy3 138.9(5) . . ?
C77 O28 C78 120.6(7) . . ?
C84 O29 Dy1 151.6(5) . 3_657 ?
C84 O30 Dy4 132.5(5) . 3_757 ?
C85 O31 Dy3 139.0(7) . . ?

_refine_diff_density_max         1.434
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.133


# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 35 2 ' '
2 -0.500 0.000 0.276 1270 294 ' '
3 0.000 0.500 0.939 1270 294 ' '
4 0.500 0.500 0.500 35 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
