# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_P-Eu
_database_code_depnum_ccdc_archive 'CCDC 1516440'
_audit_update_record             
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H25 Eu2 N O20'
_chemical_formula_weight         1395.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5930(4)
_cell_length_b                   15.5318(8)
_cell_length_c                   21.2702(9)
_cell_angle_alpha                71.268(4)
_cell_angle_beta                 79.790(3)
_cell_angle_gamma                85.077(4)
_cell_volume                     3260.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(4)
_cell_measurement_reflns_used    10119
_cell_measurement_theta_min      4.2190
_cell_measurement_theta_max      72.8450

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    14.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            12677
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         4.243
_diffrn_reflns_theta_max         73.330
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12677
_reflns_number_gt                10638
_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.
;

# 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 -0.056 0.003 0.002 932 288 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0732P)²+1.2383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12677
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.020
_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
EU1 Eu -0.41254(2) 0.69353(2) 0.92803(2) 0.01660(8) Uani 1 1 d . . . . .
EU2 Eu 0.17223(2) 0.67261(2) 0.14162(2) 0.01970(8) Uani 1 1 d . . . . .
O12 O -0.4394(3) 0.6540(2) 0.04406(14) 0.0253(7) Uani 1 1 d . . . . .
O11 O -0.0295(3) 0.6738(3) 0.21850(15) 0.0291(7) Uani 1 1 d . . . . .
O9 O 0.2227(3) 0.7293(2) 0.22837(14) 0.0234(6) Uani 1 1 d . . . . .
O2 O -0.2006(3) 0.7044(2) 0.95831(14) 0.0235(6) Uani 1 1 d . . . . .
O7 O 0.4308(3) 1.1765(2) 0.17392(14) 0.0221(6) Uani 1 1 d . . . . .
O17 O -0.4783(3) 0.6397(2) 0.84254(13) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.3886(3) 0.7676(2) 0.95227(13) 0.0212(6) Uani 1 1 d . . . . .
O3 O -0.2027(3) 0.7038(2) 0.85511(14) 0.0243(7) Uani 1 1 d . . . . .
O16 O -0.5873(3) 0.5889(2) 0.94392(13) 0.0219(6) Uani 1 1 d . . . . .
O10 O -0.0387(3) 0.7381(3) 0.11074(15) 0.0334(8) Uani 1 1 d . . . . .
O6 O 0.3703(3) 1.1447(2) 0.08962(14) 0.0233(6) Uani 1 1 d . . . . .
O1 O -0.3216(3) 0.5438(2) 0.94822(14) 0.0233(6) Uani 1 1 d . . . . .
O14 O -1.0820(3) 0.4487(2) 0.87285(15) 0.0303(7) Uani 1 1 d . . . . .
O18 O 0.1986(3) 0.5439(2) 0.23673(15) 0.0291(7) Uani 1 1 d . . . . .
O8 O 0.2392(5) 0.8254(3) 0.12711(17) 0.0495(12) Uani 1 1 d . . . . .
O15 O -1.0538(3) 0.4886(3) 0.95758(15) 0.0348(8) Uani 1 1 d . . . . .
O19 O -0.3877(4) 0.6820(4) 0.52060(18) 0.0552(13) Uani 1 1 d . . . . .
C58 C -0.5732(4) 0.5973(3) 0.8819(2) 0.0192(8) Uani 1 1 d . . . . .
C29 C 0.2524(5) 0.8044(3) 0.1885(2) 0.0270(10) Uani 1 1 d . . . . .
C17 C 0.3821(5) 0.8606(4) 0.5138(2) 0.0301(11) Uani 1 1 d . . . . .
C55 C -0.7875(4) 0.5337(3) 0.89247(18) 0.0175(8) Uani 1 1 d . . . . .
H55 H -0.802967 0.527684 0.939037 0.021 Uiso 1 1 calc R U . . .
C1 C -0.1427(4) 0.7107(3) 0.8997(2) 0.0211(8) Uani 1 1 d . . . . .
C24 C 0.3722(4) 1.0247(3) 0.1942(2) 0.0226(9) Uani 1 1 d . . . . .
C33 C -0.4300(4) 0.6623(3) 0.1522(2) 0.0225(9) Uani 1 1 d . . . . .
C56 C -0.6474(4) 0.5707(3) 0.7854(2) 0.0214(8) Uani 1 1 d . . . . .
H56 H -0.566343 0.590240 0.759474 0.026 Uiso 1 1 calc R U . . .
C52 C -0.8586(4) 0.5209(3) 0.79423(19) 0.0206(8) Uani 1 1 d . . . . .
H52 H -0.924188 0.506862 0.774232 0.025 Uiso 1 1 calc R U . . .
C37 C -0.4301(4) 0.6564(3) 0.26858(19) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.1860(4) 0.7724(3) 0.79642(19) 0.0204(8) Uani 1 1 d . . . . .
C32 C -0.3009(4) 0.6836(3) 0.13573(19) 0.0218(8) Uani 1 1 d . . . . .
H32 H -0.257097 0.693176 0.091127 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0031(4) 0.7296(3) 0.8819(2) 0.0202(8) Uani 1 1 d . . . . .
C10 C 0.3686(5) 0.8297(4) 0.7012(2) 0.0364(12) Uani 1 1 d . . . . .
H10 H 0.416135 0.838658 0.732377 0.044 Uiso 1 1 calc R U . . .
C38 C -0.4984(4) 0.6352(3) 0.33935(19) 0.0216(8) Uani 1 1 d . . . . .
C9 C 0.2462(4) 0.7944(3) 0.7247(2) 0.0245(9) Uani 1 1 d . . . . .
C35 C -0.4928(4) 0.6493(3) 0.2179(2) 0.0243(9) Uani 1 1 d . . . . .
H35 H -0.581120 0.635064 0.228538 0.029 Uiso 1 1 calc R U . . .
C31 C -0.2362(4) 0.6909(3) 0.1859(2) 0.0226(9) Uani 1 1 d . . . . .
C30 C -0.0946(4) 0.7033(3) 0.1707(2) 0.0254(9) Uani 1 1 d . . . . .
C45 C -0.5896(4) 0.6078(3) 0.5711(2) 0.0249(9) Uani 1 1 d . . . . .
C51 C -0.7412(4) 0.5497(3) 0.7544(2) 0.0206(8) Uani 1 1 d . . . . .
C5 C 0.2712(4) 0.7495(3) 0.96891(19) 0.0200(8) Uani 1 1 d . . . . .
C49 C -0.6079(5) 0.6017(3) 0.6383(2) 0.0263(10) Uani 1 1 d . . . . .
H49 H -0.548109 0.627164 0.655251 0.032 Uiso 1 1 calc R U . . .
C46 C -0.6754(5) 0.5710(4) 0.5441(2) 0.0272(10) Uani 1 1 d . . . . .
C36 C -0.3005(4) 0.6767(3) 0.2516(2) 0.0223(9) Uani 1 1 d . . . . .
H36 H -0.255123 0.681058 0.285135 0.027 Uiso 1 1 calc R U . . .
C40 C -0.6795(5) 0.5655(4) 0.4239(2) 0.0391(13) Uani 1 1 d . . . . .
H40 H -0.757701 0.534337 0.435246 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3012(5) 0.8733(3) 0.2136(2) 0.0262(9) Uani 1 1 d . . . . .
C14 C 0.2339(5) 0.8028(4) 0.6106(2) 0.0300(10) Uani 1 1 d . . . . .
C57 C -0.6704(4) 0.5637(3) 0.85384(19) 0.0190(8) Uani 1 1 d . . . . .
C12 C 0.3546(5) 0.8417(3) 0.5882(2) 0.0290(10) Uani 1 1 d . . . . .
C3 C 0.0672(4) 0.7276(3) 0.93224(19) 0.0211(8) Uani 1 1 d . . . . .
H3 H 0.027776 0.710660 0.978030 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1799(5) 0.7792(4) 0.6773(2) 0.0296(10) Uani 1 1 d . . . . .
H13 H 0.097969 0.752610 0.691518 0.036 Uiso 1 1 calc R U . . .
C50 C -0.7157(4) 0.5574(3) 0.6814(2) 0.0223(9) Uani 1 1 d . . . . .
C7 C 0.0559(4) 0.7495(3) 0.8162(2) 0.0226(9) Uani 1 1 d . . . . .
H7 H 0.007473 0.747721 0.783092 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2754(5) 0.8442(4) 0.4259(2) 0.0310(11) Uani 1 1 d . . . . .
H20 H 0.205911 0.822364 0.413214 0.037 Uiso 1 1 calc R U . . .
C34 C -0.5009(4) 0.6499(3) 0.1004(2) 0.0239(9) Uani 1 1 d . . . . .
C53 C -0.8826(4) 0.5123(3) 0.86256(19) 0.0190(8) Uani 1 1 d . . . . .
C21 C 0.3744(5) 0.8893(3) 0.3776(2) 0.0275(10) Uani 1 1 d . . . . .
C54 C -1.0118(4) 0.4802(3) 0.89995(19) 0.0206(8) Uani 1 1 d . . . . .
C16 C 0.2798(5) 0.8318(4) 0.4931(2) 0.0304(10) Uani 1 1 d . . . . .
C25 C 0.3935(4) 1.1214(3) 0.1497(2) 0.0222(9) Uani 1 1 d . . . . .
C26 C 0.3274(5) 0.9610(3) 0.1701(2) 0.0261(9) Uani 1 1 d . . . . .
H26 H 0.314991 0.977250 0.124560 0.031 Uiso 1 1 calc R U . . .
C43 C -0.4493(4) 0.6590(3) 0.3886(2) 0.0269(10) Uani 1 1 d . . . . .
H43 H -0.371987 0.691241 0.377275 0.032 Uiso 1 1 calc R U . . .
C41 C -0.6293(5) 0.5881(4) 0.4722(2) 0.0286(10) Uani 1 1 d . . . . .
C4 C 0.1954(4) 0.7507(3) 0.91437(19) 0.0199(8) Uani 1 1 d . . . . .
C18 C 0.4849(6) 0.9013(4) 0.4662(2) 0.0428(14) Uani 1 1 d . . . . .
H18 H 0.557985 0.917891 0.479312 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3651(5) 0.9122(3) 0.3047(2) 0.0259(9) Uani 1 1 d . . . . .
C47 C -0.7819(5) 0.5266(4) 0.5859(2) 0.0317(11) Uani 1 1 d . . . . .
H47 H -0.840671 0.500478 0.568779 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3920(5) 0.9993(3) 0.2609(2) 0.0261(10) Uani 1 1 d . . . . .
H23 H 0.424442 1.042265 0.276799 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4779(5) 0.9171(4) 0.3981(2) 0.0374(13) Uani 1 1 d . . . . .
H19 H 0.545627 0.947761 0.364900 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3205(5) 0.8488(3) 0.2802(2) 0.0275(10) Uani 1 1 d . . . . .
H27 H 0.303263 0.788735 0.309115 0.033 Uiso 1 1 calc R U . . .
C44 C -0.4821(5) 0.6480(4) 0.5161(2) 0.0337(12) Uani 1 1 d . . . . .
C42 C -0.5149(5) 0.6348(3) 0.4537(2) 0.0267(10) Uani 1 1 d . . . . .
C6 C 0.2536(4) 0.7737(3) 0.84714(19) 0.0193(8) Uani 1 1 d . . . . .
H6 H 0.340843 0.790558 0.835502 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4231(5) 0.8520(4) 0.6341(2) 0.0396(14) Uani 1 1 d . . . . .
H11 H 0.507604 0.874284 0.619993 0.047 Uiso 1 1 calc R U . . .
C39 C -0.6131(5) 0.5895(4) 0.3582(2) 0.0356(12) Uani 1 1 d . . . . .
H39 H -0.647557 0.573951 0.325157 0.043 Uiso 1 1 calc R U . . .
C48 C -0.8009(5) 0.5211(3) 0.6537(2) 0.0268(10) Uani 1 1 d . . . . .
H48 H -0.874474 0.491590 0.682330 0.032 Uiso 1 1 calc R U . . .
C59 C 0.2367(6) 0.4614(5) 0.2369(3) 0.0468(14) Uani 1 1 d . . . . .
H59 H 0.274896 0.451772 0.195726 0.056 Uiso 1 1 calc R U . . .
C60 C 0.2660(8) 0.2984(6) 0.2924(4) 0.0641(19) Uani 1 1 d . . . . .
C15 C 0.1827(5) 0.7915(4) 0.5529(2) 0.0394(13) Uani 1 1 d . . . . .
N1 N 0.2241(6) 0.3913(4) 0.2923(2) 0.0492(13) Uani 1 1 d . . . . .
C61 C 0.1663(8) 0.4028(6) 0.3581(3) 0.0633(19) Uani 1 1 d . . . . .
O13 O -0.6188(3) 0.6336(3) 0.11895(14) 0.0292(7) Uani 1 1 d . . . . .
O4 O 0.2089(3) 0.7330(3) 1.02703(14) 0.0281(7) Uani 1 1 d . . . . .
O20 O 0.0795(6) 0.7637(6) 0.5548(2) 0.102(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
EU1 O12 2.314(3) 1_556 ?
EU1 O5 2.368(3) 1_455 ?
EU1 O1 2.375(3) . ?
EU1 O17 2.453(3) . ?
EU1 O3 2.460(3) . ?
EU1 O7 2.467(3) 2_576 ?
EU1 O16 2.474(3) . ?
EU1 O2 2.477(3) . ?
EU1 O6 2.486(3) 2_576 ?
EU1 C25 2.822(5) 2_576 ?
EU1 C1 2.833(4) . ?
EU1 C58 2.840(4) . ?
EU2 O13 2.253(3) 1_655 ?
EU2 O4 2.287(3) 1_554 ?
EU2 O14 2.312(3) 2_466 ?
EU2 O18 2.382(3) . ?
EU2 O9 2.437(3) . ?
EU2 O8 2.443(4) . ?
EU2 O11 2.453(3) . ?
EU2 O10 2.482(4) . ?
EU2 C29 2.795(4) . ?
EU2 C30 2.818(5) . ?
O12 C34 1.244(5) . ?
O12 EU1 2.314(3) 1_554 ?
O11 C30 1.271(5) . ?
O9 C29 1.230(6) . ?
O2 C1 1.266(5) . ?
O7 C25 1.252(5) . ?
O7 EU1 2.467(3) 2_576 ?
O17 C58 1.268(5) . ?
O5 C5 1.262(5) . ?
O5 EU1 2.368(3) 1_655 ?
O3 C1 1.267(5) . ?
O16 C58 1.266(5) . ?
O10 C30 1.270(5) . ?
O6 C25 1.274(5) . ?
O6 EU1 2.486(3) 2_576 ?
O14 C54 1.233(5) . ?
O14 EU2 2.312(3) 2_466 ?
O18 C59 1.309(8) . ?
O8 C29 1.270(6) . ?
O15 C54 1.272(5) . ?
O19 C44 1.202(6) . ?
C58 C57 1.483(6) . ?
C29 C28 1.503(6) . ?
C17 C18 1.388(7) . ?
C17 C16 1.395(6) . ?
C17 C12 1.493(6) . ?
C55 C57 1.387(6) . ?
C55 C53 1.396(5) . ?
C1 C2 1.490(6) . ?
C24 C23 1.394(6) . ?
C24 C26 1.399(6) . ?
C24 C25 1.508(6) . ?
C33 C32 1.392(6) . ?
C33 C35 1.394(6) . ?
C33 C34 1.507(6) . ?
C56 C51 1.398(6) . ?
C56 C57 1.403(6) . ?
C52 C51 1.394(6) . ?
C52 C53 1.394(5) . ?
C37 C36 1.392(6) . ?
C37 C35 1.401(6) . ?
C37 C38 1.495(5) . ?
C8 C6 1.403(6) . ?
C8 C7 1.409(6) . ?
C8 C9 1.487(5) . ?
C32 C31 1.403(6) . ?
C2 C7 1.373(6) . ?
C2 C3 1.399(6) . ?
C10 C11 1.383(6) . ?
C10 C9 1.396(7) . ?
C38 C39 1.390(6) . ?
C38 C43 1.407(6) . ?
C9 C13 1.413(6) . ?
C31 C36 1.399(6) . ?
C31 C30 1.493(6) . ?
C45 C49 1.382(6) . ?
C45 C46 1.403(6) . ?
C45 C44 1.494(6) . ?
C51 C50 1.495(6) . ?
C5 O4 1.251(5) . ?
C5 C4 1.517(5) . ?
C49 C50 1.406(6) . ?
C46 C47 1.387(6) . ?
C46 C41 1.464(6) . ?
C40 C41 1.384(7) . ?
C40 C39 1.395(6) . ?
C28 C27 1.390(6) . ?
C28 C26 1.398(6) . ?
C14 C13 1.374(6) . ?
C14 C12 1.399(7) . ?
C14 C15 1.491(6) . ?
C12 C11 1.370(7) . ?
C3 C4 1.390(6) . ?
C50 C48 1.402(6) . ?
C20 C21 1.389(6) . ?
C20 C16 1.389(6) . ?
C34 O13 1.263(6) . ?
C53 C54 1.493(6) . ?
C21 C19 1.397(7) . ?
C21 C22 1.493(6) . ?
C16 C15 1.483(6) . ?
C25 EU1 2.822(4) 2_576 ?
C43 C42 1.382(6) . ?
C41 C42 1.396(7) . ?
C4 C6 1.396(5) . ?
C18 C19 1.404(6) . ?
C22 C23 1.394(6) . ?
C22 C27 1.402(6) . ?
C47 C48 1.397(6) . ?
C44 C42 1.509(6) . ?
C59 N1 1.318(8) . ?
C60 N1 1.471(10) . ?
C15 O20 1.199(7) . ?
N1 C61 1.485(9) . ?
O13 EU2 2.253(3) 1_455 ?
O4 EU2 2.287(3) 1_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
O12 EU1 O5 78.30(10) 1_556 1_455 ?
O12 EU1 O1 82.77(11) 1_556 . ?
O5 EU1 O1 139.35(10) 1_455 . ?
O12 EU1 O17 138.26(11) 1_556 . ?
O5 EU1 O17 95.39(10) 1_455 . ?
O1 EU1 O17 75.66(10) . . ?
O12 EU1 O3 124.15(10) 1_556 . ?
O5 EU1 O3 146.78(10) 1_455 . ?
O1 EU1 O3 72.46(11) . . ?
O17 EU1 O3 82.67(9) . . ?
O12 EU1 O7 142.40(11) 1_556 2_576 ?
O5 EU1 O7 74.58(10) 1_455 2_576 ?
O1 EU1 O7 134.32(10) . 2_576 ?
O17 EU1 O7 70.54(10) . 2_576 ?
O3 EU1 O7 73.55(10) . 2_576 ?
O12 EU1 O16 86.85(10) 1_556 . ?
O5 EU1 O16 71.33(11) 1_455 . ?
O1 EU1 O16 72.01(11) . . ?
O17 EU1 O16 52.72(9) . . ?
O3 EU1 O16 128.19(10) . . ?
O7 EU1 O16 108.12(10) 2_576 . ?
O12 EU1 O2 72.94(10) 1_556 . ?
O5 EU1 O2 130.15(10) 1_455 . ?
O1 EU1 O2 75.87(11) . . ?
O17 EU1 O2 132.74(10) . . ?
O3 EU1 O2 53.00(9) . . ?
O7 EU1 O2 106.04(10) 2_576 . ?
O16 EU1 O2 143.86(10) . . ?
O12 EU1 O6 94.00(11) 1_556 2_576 ?
O5 EU1 O6 72.17(10) 1_455 2_576 ?
O1 EU1 O6 145.35(11) . 2_576 ?
O17 EU1 O6 123.63(9) . 2_576 ?
O3 EU1 O6 81.36(11) . 2_576 ?
O7 EU1 O6 53.09(9) 2_576 2_576 ?
O16 EU1 O6 142.49(11) . 2_576 ?
O2 EU1 O6 70.26(11) . 2_576 ?
O12 EU1 C25 119.42(12) 1_556 2_576 ?
O5 EU1 C25 72.32(11) 1_455 2_576 ?
O1 EU1 C25 147.25(11) . 2_576 ?
O17 EU1 C25 96.80(11) . 2_576 ?
O3 EU1 C25 74.99(12) . 2_576 ?
O7 EU1 C25 26.29(11) 2_576 2_576 ?
O16 EU1 C25 128.61(11) . 2_576 ?
O2 EU1 C25 87.53(12) . 2_576 ?
O6 EU1 C25 26.83(11) 2_576 2_576 ?
O12 EU1 C1 98.87(11) 1_556 . ?
O5 EU1 C1 144.86(12) 1_455 . ?
O1 EU1 C1 73.33(12) . . ?
O17 EU1 C1 108.28(11) . . ?
O3 EU1 C1 26.53(11) . . ?
O7 EU1 C1 88.95(11) 2_576 . ?
O16 EU1 C1 143.81(12) . . ?
O2 EU1 C1 26.51(11) . . ?
O6 EU1 C1 73.13(12) 2_576 . ?
C25 EU1 C1 79.25(13) 2_576 . ?
O12 EU1 C58 113.11(11) 1_556 . ?
O5 EU1 C58 80.90(11) 1_455 . ?
O1 EU1 C58 74.00(11) . . ?
O17 EU1 C58 26.44(11) . . ?
O3 EU1 C58 106.90(11) . . ?
O7 EU1 C58 87.85(11) 2_576 . ?
O16 EU1 C58 26.43(10) . . ?
O2 EU1 C58 148.04(12) . . ?
O6 EU1 C58 136.82(11) 2_576 . ?
C25 EU1 C58 112.84(12) 2_576 . ?
C1 EU1 C58 130.16(12) . . ?
O13 EU2 O4 79.21(11) 1_655 1_554 ?
O13 EU2 O14 99.10(13) 1_655 2_466 ?
O4 EU2 O14 87.36(11) 1_554 2_466 ?
O13 EU2 O18 77.70(12) 1_655 . ?
O4 EU2 O18 146.65(13) 1_554 . ?
O14 EU2 O18 73.00(12) 2_466 . ?
O13 EU2 O9 89.11(11) 1_655 . ?
O4 EU2 O9 130.61(11) 1_554 . ?
O14 EU2 O9 142.03(10) 2_466 . ?
O18 EU2 O9 72.73(11) . . ?
O13 EU2 O8 87.84(16) 1_655 . ?
O4 EU2 O8 78.51(12) 1_554 . ?
O14 EU2 O8 162.85(12) 2_466 . ?
O18 EU2 O8 124.01(11) . . ?
O9 EU2 O8 53.01(10) . . ?
O13 EU2 O11 152.73(11) 1_655 . ?
O4 EU2 O11 128.03(11) 1_554 . ?
O14 EU2 O11 82.94(11) 2_466 . ?
O18 EU2 O11 76.95(12) . . ?
O9 EU2 O11 73.89(10) . . ?
O8 EU2 O11 98.09(15) . . ?
O13 EU2 O10 154.13(10) 1_655 . ?
O4 EU2 O10 75.02(11) 1_554 . ?
O14 EU2 O10 77.63(13) 2_466 . ?
O18 EU2 O10 124.28(11) . . ?
O9 EU2 O10 109.40(12) . . ?
O8 EU2 O10 89.26(15) . . ?
O11 EU2 O10 53.02(10) . . ?
O13 EU2 C29 87.15(14) 1_655 . ?
O4 EU2 C29 104.88(13) 1_554 . ?
O14 EU2 C29 167.18(12) 2_466 . ?
O18 EU2 C29 97.68(12) . . ?
O9 EU2 C29 26.05(12) . . ?
O8 EU2 C29 27.01(12) . . ?
O11 EU2 C29 86.42(13) . . ?
O10 EU2 C29 101.54(14) . . ?
O13 EU2 C30 174.16(14) 1_655 . ?
O4 EU2 C30 101.58(12) 1_554 . ?
O14 EU2 C30 75.22(13) 2_466 . ?
O18 EU2 C30 99.12(13) . . ?
O9 EU2 C30 94.62(12) . . ?
O8 EU2 C30 97.99(16) . . ?
O11 EU2 C30 26.77(11) . . ?
O10 EU2 C30 26.79(12) . . ?
C29 EU2 C30 98.18(14) . . ?
C34 O12 EU1 154.0(3) . 1_554 ?
C30 O11 EU2 92.8(3) . . ?
C29 O9 EU2 93.4(3) . . ?
C1 O2 EU1 92.6(2) . . ?
C25 O7 EU1 92.9(2) . 2_576 ?
C58 O17 EU1 94.1(2) . . ?
C5 O5 EU1 138.7(3) . 1_655 ?
C1 O3 EU1 93.4(2) . . ?
C58 O16 EU1 93.1(2) . . ?
C30 O10 EU2 91.5(3) . . ?
C25 O6 EU1 91.4(3) . 2_576 ?
C54 O14 EU2 151.5(3) . 2_466 ?
C59 O18 EU2 127.4(3) . . ?
C29 O8 EU2 92.1(3) . . ?
O16 C58 O17 119.4(4) . . ?
O16 C58 C57 121.1(4) . . ?
O17 C58 C57 119.4(3) . . ?
O16 C58 EU1 60.5(2) . . ?
O17 C58 EU1 59.5(2) . . ?
C57 C58 EU1 169.2(3) . . ?
O9 C29 O8 121.2(4) . . ?
O9 C29 C28 119.1(4) . . ?
O8 C29 C28 119.7(4) . . ?
O9 C29 EU2 60.5(2) . . ?
O8 C29 EU2 60.9(2) . . ?
C28 C29 EU2 177.5(4) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C12 131.6(4) . . ?
C16 C17 C12 109.0(4) . . ?
C57 C55 C53 119.7(3) . . ?
O2 C1 O3 120.8(4) . . ?
O2 C1 C2 119.8(4) . . ?
O3 C1 C2 119.4(4) . . ?
O2 C1 EU1 60.8(2) . . ?
O3 C1 EU1 60.1(2) . . ?
C2 C1 EU1 174.3(3) . . ?
C23 C24 C26 119.6(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C24 C25 120.6(4) . . ?
C32 C33 C35 119.6(4) . . ?
C32 C33 C34 120.5(4) . . ?
C35 C33 C34 119.9(4) . . ?
C51 C56 C57 121.5(4) . . ?
C51 C52 C53 122.0(4) . . ?
C36 C37 C35 117.7(4) . . ?
C36 C37 C38 121.8(4) . . ?
C35 C37 C38 120.4(4) . . ?
C6 C8 C7 116.9(4) . . ?
C6 C8 C9 122.6(4) . . ?
C7 C8 C9 120.4(4) . . ?
C33 C32 C31 119.1(4) . . ?
C7 C2 C3 120.3(4) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 119.9(4) . . ?
C11 C10 C9 122.2(4) . . ?
C39 C38 C43 118.2(4) . . ?
C39 C38 C37 119.9(4) . . ?
C43 C38 C37 122.0(4) . . ?
C10 C9 C13 117.4(4) . . ?
C10 C9 C8 122.4(4) . . ?
C13 C9 C8 120.2(4) . . ?
C33 C35 C37 122.2(4) . . ?
C36 C31 C32 120.5(4) . . ?
C36 C31 C30 119.7(4) . . ?
C32 C31 C30 119.4(4) . . ?
O10 C30 O11 120.2(4) . . ?
O10 C30 C31 121.0(4) . . ?
O11 C30 C31 118.7(4) . . ?
O10 C30 EU2 61.7(3) . . ?
O11 C30 EU2 60.4(2) . . ?
C31 C30 EU2 162.8(3) . . ?
C49 C45 C46 122.1(4) . . ?
C49 C45 C44 129.7(4) . . ?
C46 C45 C44 108.2(4) . . ?
C52 C51 C56 117.4(4) . . ?
C52 C51 C50 121.6(4) . . ?
C56 C51 C50 121.0(4) . . ?
O4 C5 O5 125.6(4) . . ?
O4 C5 C4 116.0(4) . . ?
O5 C5 C4 118.4(3) . . ?
C45 C49 C50 119.4(4) . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 C41 131.7(4) . . ?
C45 C46 C41 108.9(4) . . ?
C37 C36 C31 121.0(4) . . ?
C41 C40 C39 118.8(4) . . ?
C27 C28 C26 120.6(4) . . ?
C27 C28 C29 119.4(4) . . ?
C26 C28 C29 120.0(4) . . ?
C13 C14 C12 121.3(4) . . ?
C13 C14 C15 129.0(4) . . ?
C12 C14 C15 109.8(4) . . ?
C55 C57 C56 119.8(4) . . ?
C55 C57 C58 121.0(4) . . ?
C56 C57 C58 118.9(4) . . ?
C11 C12 C14 119.3(4) . . ?
C11 C12 C17 133.5(4) . . ?
C14 C12 C17 107.1(4) . . ?
C4 C3 C2 119.2(4) . . ?
C14 C13 C9 120.0(4) . . ?
C48 C50 C49 118.0(4) . . ?
C48 C50 C51 120.3(4) . . ?
C49 C50 C51 121.7(4) . . ?
C2 C7 C8 122.0(4) . . ?
C21 C20 C16 118.8(4) . . ?
O12 C34 O13 125.3(4) . . ?
O12 C34 C33 118.3(4) . . ?
O13 C34 C33 116.4(4) . . ?
C52 C53 C55 119.6(4) . . ?
C52 C53 C54 116.9(4) . . ?
C55 C53 C54 123.4(3) . . ?
C20 C21 C19 119.1(4) . . ?
C20 C21 C22 119.7(4) . . ?
C19 C21 C22 121.0(4) . . ?
O14 C54 O15 119.1(4) . . ?
O14 C54 C53 119.1(4) . . ?
O15 C54 C53 121.8(4) . . ?
C20 C16 C17 122.2(4) . . ?
C20 C16 C15 128.7(4) . . ?
C17 C16 C15 109.1(4) . . ?
O7 C25 O6 122.4(4) . . ?
O7 C25 C24 118.4(4) . . ?
O6 C25 C24 119.2(4) . . ?
O7 C25 EU1 60.8(2) . 2_576 ?
O6 C25 EU1 61.7(2) . 2_576 ?
C24 C25 EU1 175.0(3) . 2_576 ?
C28 C26 C24 119.4(4) . . ?
C42 C43 C38 119.2(4) . . ?
C40 C41 C42 119.2(4) . . ?
C40 C41 C46 131.1(4) . . ?
C42 C41 C46 109.8(4) . . ?
C3 C4 C6 120.2(4) . . ?
C3 C4 C5 119.1(3) . . ?
C6 C4 C5 120.7(4) . . ?
C17 C18 C19 118.2(5) . . ?
C23 C22 C27 118.7(4) . . ?
C23 C22 C21 120.4(4) . . ?
C27 C22 C21 120.7(4) . . ?
C46 C47 C48 118.5(4) . . ?
C24 C23 C22 121.3(4) . . ?
C21 C19 C18 122.0(4) . . ?
C28 C27 C22 120.3(4) . . ?
O19 C44 C45 127.6(4) . . ?
O19 C44 C42 126.9(4) . . ?
C45 C44 C42 105.5(4) . . ?
C43 C42 C41 122.1(4) . . ?
C43 C42 C44 130.3(4) . . ?
C41 C42 C44 107.6(4) . . ?
C4 C6 C8 121.4(4) . . ?
C12 C11 C10 119.7(5) . . ?
C38 C39 C40 122.6(4) . . ?
C47 C48 C50 122.7(4) . . ?
O18 C59 N1 122.3(6) . . ?
O20 C15 C16 128.5(5) . . ?
O20 C15 C14 126.2(5) . . ?
C16 C15 C14 105.0(4) . . ?
C59 N1 C60 122.3(6) . . ?
C59 N1 C61 121.0(6) . . ?
C60 N1 C61 116.7(6) . . ?
C34 O13 EU2 154.2(3) . 1_455 ?
C5 O4 EU2 156.7(3) . 1_556 ?

_refine_diff_density_max         3.031
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_P-Tb
_database_code_depnum_ccdc_archive 'CCDC 1873261'
_audit_update_record             
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H30 N O20 Tb2'
_chemical_formula_weight         1414.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   10.5886(3)
_cell_length_b                   15.1959(6)
_cell_length_c                   21.2747(8)
_cell_angle_alpha                71.860(3)
_cell_angle_beta                 79.293(3)
_cell_angle_gamma                82.292(3)
_cell_volume                     3185.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11102
_cell_measurement_theta_min      4.2300
_cell_measurement_theta_max      73.2810

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    11.373
_shelx_estimated_absorpt_T_min   0.280
_shelx_estimated_absorpt_T_max   0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            23595
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.264
_diffrn_reflns_theta_max         73.315
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12394
_reflns_number_gt                10419
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0611P)²+1.4036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12394
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Tb1 Tb 0.57332(2) 0.19934(2) 0.92952(2) 0.01770(7) Uani 1 1 d . . . . .
Tb2 Tb 1.15390(2) 0.17917(2) 0.14393(2) 0.01904(7) Uani 1 1 d . . . . .
O1 O 0.7843(3) 0.2103(2) 0.96264(13) 0.0288(6) Uani 1 1 d . . . . .
O2 O 0.7835(3) 0.2093(2) 0.85938(13) 0.0278(6) Uani 1 1 d . . . . .
O3 O 0.4037(3) 0.0934(2) 0.94490(12) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.5128(2) 0.1419(2) 0.84394(13) 0.0221(6) Uani 1 1 d . . . . .
O5 O 0.6738(3) 0.0453(2) 0.94936(13) 0.0252(6) Uani 1 1 d . . . . .
O6 O 1.2008(3) 0.2310(2) 0.23558(13) 0.0243(6) Uani 1 1 d . . . . .
O7 O 1.2080(3) 0.3329(2) 0.13628(14) 0.0338(7) Uani 1 1 d . . . . .
O8 O 0.9525(3) 0.1821(2) 0.21903(14) 0.0302(7) Uani 1 1 d . . . . .
O9 O 0.9385(3) 0.2429(3) 0.11228(14) 0.0361(7) Uani 1 1 d . . . . .
O10 O 1.1868(3) 0.0458(2) 0.23691(14) 0.0302(6) Uani 1 1 d . . . . .
O11 O 1.1918(3) 0.2482(2) 1.02995(13) 0.0268(6) Uani 1 1 d . . . . .
O12 O 1.3696(2) 0.2794(2) 0.95427(12) 0.0218(6) Uani 1 1 d . . . . .
O13 O 1.0697(4) 0.2652(4) 0.55866(18) 0.0748(16) Uani 1 1 d . . . . .
O14 O 1.4511(3) 0.6700(2) 0.17428(13) 0.0249(6) Uani 1 1 d . . . . .
O15 O 1.3887(3) 0.6350(2) 0.09228(13) 0.0267(6) Uani 1 1 d . . . . .
O16 O -0.0541(3) -0.0115(3) 0.95841(15) 0.0502(11) Uani 1 1 d . . . . .
O17 O -0.0774(3) -0.0556(2) 0.87455(14) 0.0318(7) Uani 1 1 d . . . . .
O18 O 0.6049(3) 0.1774(3) 0.52263(15) 0.0486(10) Uani 1 1 d . . . . .
O19 O 0.3662(3) 0.1389(2) 0.11966(13) 0.0299(7) Uani 1 1 d . . . . .
O20 O 0.5446(3) 0.1585(2) 0.04521(13) 0.0273(6) Uani 1 1 d . . . . .
N81 N 1.2247(5) -0.1092(3) 0.2896(2) 0.0504(11) Uani 1 1 d . . . . .
C51 C 0.4876(4) 0.1370(3) 0.34055(19) 0.0245(8) Uani 1 1 d . . . . .
C50 C 0.5381(4) 0.1581(3) 0.39050(19) 0.0262(9) Uani 1 1 d . . . . .
H50 H 0.6151 0.1890 0.3795 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4750(4) 0.1334(3) 0.45534(19) 0.0250(8) Uani 1 1 d . . . . .
C47 C 0.5098(4) 0.1455(3) 0.51781(19) 0.0309(10) Uani 1 1 d . . . . .
C45 C 0.4045(4) 0.1057(3) 0.57258(19) 0.0253(8) Uani 1 1 d . . . . .
C46 C 0.3865(4) 0.0998(3) 0.63968(19) 0.0260(9) Uani 1 1 d . . . . .
H46 H 0.4460 0.1246 0.6567 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2803(4) 0.0569(3) 0.68286(19) 0.0233(8) Uani 1 1 d . . . . .
C42 C 0.1954(4) 0.0216(3) 0.65517(19) 0.0308(10) Uani 1 1 d . . . . .
H42 H 0.1230 -0.0076 0.6837 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2132(4) 0.0278(4) 0.5873(2) 0.0343(11) Uani 1 1 d . . . . .
H43 H 0.1546 0.0026 0.5700 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3175(4) 0.0711(3) 0.54582(18) 0.0262(9) Uani 1 1 d . . . . .
C48 C 0.3607(4) 0.0892(3) 0.4732(2) 0.0282(9) Uani 1 1 d . . . . .
C53 C 0.3095(4) 0.0679(4) 0.4251(2) 0.0375(11) Uani 1 1 d . . . . .
H53 H 0.2322 0.0374 0.4365 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3732(4) 0.0919(4) 0.3598(2) 0.0325(10) Uani 1 1 d . . . . .
H52 H 0.3379 0.0772 0.3268 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5538(4) 0.1579(3) 0.27031(19) 0.0241(8) Uani 1 1 d . . . . .
C55 C 0.4917(4) 0.1504(3) 0.21970(18) 0.0232(8) Uani 1 1 d . . . . .
H55 H 0.4049 0.1345 0.2305 0.028 Uiso 1 1 calc R U . . .
C56 C 0.5540(4) 0.1654(3) 0.15386(19) 0.0226(8) Uani 1 1 d . . . . .
C57 C 0.6817(4) 0.1872(3) 0.13728(18) 0.0236(8) Uani 1 1 d . . . . .
H57 H 0.7251 0.1971 0.0926 0.028 Uiso 1 1 calc R U . . .
C58 C 0.7452(4) 0.1944(3) 0.18702(19) 0.0238(8) Uani 1 1 d . . . . .
C59 C 0.6822(4) 0.1806(3) 0.25237(18) 0.0231(8) Uani 1 1 d . . . . .
H59 H 0.7270 0.1865 0.2854 0.028 Uiso 1 1 calc R U . . .
C60 C 0.8859(4) 0.2090(3) 0.17166(19) 0.0260(9) Uani 1 1 d . . . . .
C61 C 0.4833(4) 0.1539(3) 0.10172(18) 0.0235(8) Uani 1 1 d . . . . .
C38 C 0.2563(4) 0.0492(3) 0.75555(18) 0.0208(8) Uani 1 1 d . . . . .
C39 C 0.3478(4) 0.0716(3) 0.78652(18) 0.0212(8) Uani 1 1 d . . . . .
H39 H 0.4277 0.0915 0.7607 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3247(4) 0.0655(3) 0.85442(18) 0.0200(7) Uani 1 1 d . . . . .
C35 C 0.2091(4) 0.0345(3) 0.89350(17) 0.0208(8) Uani 1 1 d . . . . .
H35 H 0.1935 0.0291 0.9399 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1165(4) 0.0115(3) 0.86360(17) 0.0191(7) Uani 1 1 d . . . . .
C37 C 0.1407(4) 0.0200(3) 0.79541(18) 0.0213(8) Uani 1 1 d . . . . .
H37 H 0.0762 0.0054 0.7755 0.026 Uiso 1 1 calc R U . . .
C40 C -0.0110(4) -0.0212(3) 0.90113(18) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.4204(3) 0.1006(3) 0.88299(18) 0.0193(7) Uani 1 1 d . . . . .
C13 C 1.2202(4) 0.3062(3) 0.6161(2) 0.0300(9) Uani 1 1 d . . . . .
C18 C 1.4664(5) 0.4141(4) 0.4054(2) 0.0377(11) Uani 1 1 d . . . . .
H18 H 1.5362 0.4410 0.3732 0.045 Uiso 1 1 calc R U . . .
C19 C 1.3637(5) 0.3906(3) 0.38363(19) 0.0299(9) Uani 1 1 d . . . . .
C17 C 1.4708(5) 0.3997(4) 0.4733(2) 0.0380(11) Uani 1 1 d . . . . .
H17 H 1.5429 0.4157 0.4869 0.046 Uiso 1 1 calc R U . . .
C20 C 1.2639(5) 0.3473(3) 0.4319(2) 0.0326(10) Uani 1 1 d . . . . .
H20 H 1.1947 0.3269 0.4187 0.039 Uiso 1 1 calc R U . . .
C16 C 1.3687(4) 0.3619(3) 0.51978(19) 0.0302(9) Uani 1 1 d . . . . .
C21 C 1.2673(4) 0.3348(3) 0.4985(2) 0.0318(10) Uani 1 1 d . . . . .
C12 C 1.3398(4) 0.3431(3) 0.59363(19) 0.0285(9) Uani 1 1 d . . . . .
C15 C 1.1698(5) 0.2954(4) 0.5579(2) 0.0362(11) Uani 1 1 d . . . . .
C9 C 1.2290(4) 0.2994(3) 0.72983(18) 0.0236(8) Uani 1 1 d . . . . .
C10 C 1.3515(4) 0.3325(4) 0.7073(2) 0.0354(11) Uani 1 1 d . . . . .
H10 H 1.3980 0.3407 0.7389 0.043 Uiso 1 1 calc R U . . .
C11 C 1.4080(5) 0.3538(4) 0.6404(2) 0.0380(12) Uani 1 1 d . . . . .
H11 H 1.4918 0.3753 0.6268 0.046 Uiso 1 1 calc R U . . .
C14 C 1.1653(4) 0.2840(3) 0.68200(19) 0.0287(9) Uani 1 1 d . . . . .
H14 H 1.0842 0.2582 0.6956 0.034 Uiso 1 1 calc R U . . .
C6 C 1.1678(4) 0.2793(3) 0.80118(19) 0.0234(8) Uani 1 1 d . . . . .
C5 C 1.2349(4) 0.2816(3) 0.85152(18) 0.0207(8) Uani 1 1 d . . . . .
H5 H 1.3216 0.2978 0.8399 0.025 Uiso 1 1 calc R U . . .
C4 C 1.1770(3) 0.2608(3) 0.91806(18) 0.0202(7) Uani 1 1 d . . . . .
C3 C 1.0495(4) 0.2377(3) 0.93656(18) 0.0232(8) Uani 1 1 d . . . . .
H3 H 1.0105 0.2223 0.9822 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9804(4) 0.2377(3) 0.88659(19) 0.0229(8) Uani 1 1 d . . . . .
C7 C 1.0398(4) 0.2567(3) 0.82066(18) 0.0248(8) Uani 1 1 d . . . . .
H7 H 0.9921 0.2543 0.7876 0.030 Uiso 1 1 calc R U . . .
C1 C 0.8415(4) 0.2168(3) 0.90428(19) 0.0252(8) Uani 1 1 d . . . . .
C8 C 1.2516(4) 0.2619(3) 0.97177(18) 0.0198(7) Uani 1 1 d . . . . .
C22 C 1.3540(4) 0.4127(3) 0.3111(2) 0.0288(9) Uani 1 1 d . . . . .
C27 C 1.3017(4) 0.3514(3) 0.2880(2) 0.0286(9) Uani 1 1 d . . . . .
H27 H 1.2769 0.2934 0.3181 0.034 Uiso 1 1 calc R U . . .
C26 C 1.2856(4) 0.3746(3) 0.22108(19) 0.0252(8) Uani 1 1 d . . . . .
C25 C 1.3209(4) 0.4599(3) 0.17666(19) 0.0268(9) Uani 1 1 d . . . . .
H25 H 1.3087 0.4758 0.1312 0.032 Uiso 1 1 calc R U . . .
C24 C 1.3743(4) 0.5220(3) 0.19909(19) 0.0274(9) Uani 1 1 d . . . . .
C23 C 1.3909(4) 0.4974(3) 0.26621(19) 0.0284(9) Uani 1 1 d . . . . .
H23 H 1.4279 0.5390 0.2816 0.034 Uiso 1 1 calc R U . . .
C28 C 1.4080(4) 0.6144(3) 0.15267(18) 0.0239(8) Uani 1 1 d . . . . .
C29 C 1.2276(4) 0.3084(3) 0.19694(19) 0.0239(8) Uani 1 1 d . . . . .
C30 C 1.2323(6) -0.0371(4) 0.2346(3) 0.0514(14) Uani 1 1 d . . . . .
C31 C 1.1673(7) -0.1006(6) 0.3572(3) 0.0669(18) Uani 1 1 d . . . . .
H31A H 1.1319 -0.0364 0.3531 0.100 Uiso 1 1 calc R U . . .
H31B H 1.2341 -0.1172 0.3861 0.100 Uiso 1 1 calc R U . . .
H31C H 1.0982 -0.1425 0.3767 0.100 Uiso 1 1 calc R U . . .
C32 C 1.2745(7) -0.2040(5) 0.2878(3) 0.0642(17) Uani 1 1 d . . . . .
H32A H 1.3059 -0.2036 0.2414 0.096 Uiso 1 1 calc R U . . .
H32B H 1.2052 -0.2459 0.3068 0.096 Uiso 1 1 calc R U . . .
H32C H 1.3454 -0.2256 0.3141 0.096 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
Tb1 O20 2.314(3) 1_556 ?
Tb1 O5 2.381(3) . ?
Tb1 O12 2.384(3) 1_455 ?
Tb1 O2 2.433(3) . ?
Tb1 O4 2.462(2) . ?
Tb1 O3 2.481(3) . ?
Tb1 O15 2.487(3) 2_766 ?
Tb1 O14 2.496(3) 2_766 ?
Tb1 O1 2.504(3) . ?
Tb1 C1 2.823(4) . ?
Tb1 C33 2.834(4) . ?
Tb1 C28 2.836(4) 2_766 ?
Tb2 O19 2.257(3) 1_655 ?
Tb2 O11 2.304(3) 1_554 ?
Tb2 O17 2.307(3) 2_656 ?
Tb2 O10 2.390(3) . ?
Tb2 O8 2.420(3) . ?
Tb2 O7 2.428(3) . ?
Tb2 O6 2.467(3) . ?
Tb2 O9 2.483(3) . ?
Tb2 C60 2.794(4) . ?
Tb2 C29 2.802(4) . ?
O1 C1 1.257(5) . ?
O2 C1 1.268(5) . ?
O3 C33 1.268(4) . ?
O4 C33 1.257(5) . ?
O6 C29 1.241(5) . ?
O7 C29 1.275(5) . ?
O8 C60 1.269(5) . ?
O9 C60 1.258(5) . ?
O10 C30 1.300(7) . ?
O11 C8 1.249(4) . ?
O11 Tb2 2.304(3) 1_556 ?
O12 C8 1.274(5) . ?
O12 Tb1 2.384(3) 1_655 ?
O13 C15 1.206(6) . ?
O14 C28 1.247(5) . ?
O14 Tb1 2.496(3) 2_766 ?
O15 C28 1.273(5) . ?
O15 Tb1 2.487(3) 2_766 ?
O16 C40 1.266(5) . ?
O17 C40 1.232(4) . ?
O17 Tb2 2.307(3) 2_656 ?
O18 C47 1.208(5) . ?
O19 C61 1.257(5) . ?
O19 Tb2 2.257(3) 1_455 ?
O20 C61 1.242(5) . ?
O20 Tb1 2.314(3) 1_554 ?
N81 C30 1.328(7) . ?
N81 C32 1.476(8) . ?
N81 C31 1.492(7) . ?
C51 C52 1.403(6) . ?
C51 C50 1.409(5) . ?
C51 C54 1.483(5) . ?
C50 C49 1.376(5) . ?
C49 C48 1.396(6) . ?
C49 C47 1.513(5) . ?
C47 C45 1.492(5) . ?
C45 C46 1.380(5) . ?
C45 C44 1.401(5) . ?
C46 C41 1.405(5) . ?
C41 C42 1.402(5) . ?
C41 C38 1.490(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.380(6) . ?
C44 C48 1.476(5) . ?
C48 C53 1.380(6) . ?
C53 C52 1.385(6) . ?
C54 C59 1.401(5) . ?
C54 C55 1.402(5) . ?
C55 C56 1.395(5) . ?
C56 C57 1.391(5) . ?
C56 C61 1.511(5) . ?
C57 C58 1.393(5) . ?
C58 C59 1.390(5) . ?
C58 C60 1.496(5) . ?
C38 C37 1.393(5) . ?
C38 C39 1.398(5) . ?
C39 C34 1.395(5) . ?
C34 C35 1.394(5) . ?
C34 C33 1.502(5) . ?
C35 C36 1.396(5) . ?
C36 C37 1.393(5) . ?
C36 C40 1.497(5) . ?
C13 C14 1.369(6) . ?
C13 C12 1.395(6) . ?
C13 C15 1.496(5) . ?
C18 C19 1.386(6) . ?
C18 C17 1.400(6) . ?
C19 C20 1.402(6) . ?
C19 C22 1.493(5) . ?
C17 C16 1.376(6) . ?
C20 C21 1.377(6) . ?
C16 C21 1.394(6) . ?
C16 C12 1.486(5) . ?
C21 C15 1.494(6) . ?
C12 C11 1.391(5) . ?
C9 C10 1.400(6) . ?
C9 C14 1.411(5) . ?
C9 C6 1.489(5) . ?
C10 C11 1.392(6) . ?
C6 C7 1.397(5) . ?
C6 C5 1.403(5) . ?
C5 C4 1.390(5) . ?
C4 C3 1.394(5) . ?
C4 C8 1.511(5) . ?
C3 C2 1.399(5) . ?
C2 C7 1.384(5) . ?
C2 C1 1.499(5) . ?
C22 C27 1.394(6) . ?
C22 C23 1.397(6) . ?
C27 C26 1.394(5) . ?
C26 C25 1.396(6) . ?
C26 C29 1.503(5) . ?
C25 C24 1.400(5) . ?
C24 C23 1.397(5) . ?
C24 C28 1.489(6) . ?
C28 Tb1 2.836(4) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Tb1 O5 82.05(10) 1_556 . ?
O20 Tb1 O12 78.06(9) 1_556 1_455 ?
O5 Tb1 O12 140.16(9) . 1_455 ?
O20 Tb1 O2 123.76(9) 1_556 . ?
O5 Tb1 O2 72.98(10) . . ?
O12 Tb1 O2 146.00(10) 1_455 . ?
O20 Tb1 O4 136.93(10) 1_556 . ?
O5 Tb1 O4 75.48(9) . . ?
O12 Tb1 O4 96.41(9) 1_455 . ?
O2 Tb1 O4 83.96(9) . . ?
O20 Tb1 O3 85.71(9) 1_556 . ?
O5 Tb1 O3 72.24(9) . . ?
O12 Tb1 O3 72.15(9) 1_455 . ?
O2 Tb1 O3 129.62(9) . . ?
O4 Tb1 O3 52.69(8) . . ?
O20 Tb1 O15 97.33(10) 1_556 2_766 ?
O5 Tb1 O15 144.40(9) . 2_766 ?
O12 Tb1 O15 72.82(10) 1_455 2_766 ?
O2 Tb1 O15 78.26(10) . 2_766 ?
O4 Tb1 O15 122.10(9) . 2_766 ?
O3 Tb1 O15 143.35(10) . 2_766 ?
O20 Tb1 O14 144.34(10) 1_556 2_766 ?
O5 Tb1 O14 133.30(9) . 2_766 ?
O12 Tb1 O14 74.97(9) 1_455 2_766 ?
O2 Tb1 O14 73.36(10) . 2_766 ?
O4 Tb1 O14 69.64(9) . 2_766 ?
O3 Tb1 O14 107.36(8) . 2_766 ?
O15 Tb1 O14 52.51(8) 2_766 2_766 ?
O20 Tb1 O1 72.62(9) 1_556 . ?
O5 Tb1 O1 76.13(10) . . ?
O12 Tb1 O1 128.27(9) 1_455 . ?
O2 Tb1 O1 52.99(9) . . ?
O4 Tb1 O1 133.73(9) . . ?
O3 Tb1 O1 143.72(10) . . ?
O15 Tb1 O1 69.89(10) 2_766 . ?
O14 Tb1 O1 107.14(9) 2_766 . ?
O20 Tb1 C1 98.47(10) 1_556 . ?
O5 Tb1 C1 73.89(11) . . ?
O12 Tb1 C1 142.88(11) 1_455 . ?
O2 Tb1 C1 26.61(10) . . ?
O4 Tb1 C1 109.59(10) . . ?
O3 Tb1 C1 144.92(11) . . ?
O15 Tb1 C1 71.00(12) 2_766 . ?
O14 Tb1 C1 89.42(10) 2_766 . ?
O1 Tb1 C1 26.43(10) . . ?
O20 Tb1 C33 112.02(11) 1_556 . ?
O5 Tb1 C33 73.94(10) . . ?
O12 Tb1 C33 82.07(10) 1_455 . ?
O2 Tb1 C33 108.12(10) . . ?
O4 Tb1 C33 26.28(10) . . ?
O3 Tb1 C33 26.55(10) . . ?
O15 Tb1 C33 136.25(10) 2_766 . ?
O14 Tb1 C33 86.95(10) 2_766 . ?
O1 Tb1 C33 148.57(11) . . ?
C1 Tb1 C33 131.36(11) . . ?
O20 Tb1 C28 122.81(11) 1_556 2_766 ?
O5 Tb1 C28 144.40(10) . 2_766 ?
O12 Tb1 C28 74.28(10) 1_455 2_766 ?
O2 Tb1 C28 71.85(11) . 2_766 ?
O4 Tb1 C28 95.47(10) . 2_766 ?
O3 Tb1 C28 129.20(10) . 2_766 ?
O15 Tb1 C28 26.64(10) 2_766 2_766 ?
O14 Tb1 C28 26.05(10) 2_766 2_766 ?
O1 Tb1 C28 87.06(11) . 2_766 ?
C1 Tb1 C28 77.19(12) . 2_766 ?
C33 Tb1 C28 112.35(11) . 2_766 ?
O19 Tb2 O11 78.50(10) 1_655 1_554 ?
O19 Tb2 O17 97.47(11) 1_655 2_656 ?
O11 Tb2 O17 89.25(10) 1_554 2_656 ?
O19 Tb2 O10 78.19(11) 1_655 . ?
O11 Tb2 O10 148.14(11) 1_554 . ?
O17 Tb2 O10 72.62(10) 2_656 . ?
O19 Tb2 O8 153.77(10) 1_655 . ?
O11 Tb2 O8 127.73(10) 1_554 . ?
O17 Tb2 O8 84.64(10) 2_656 . ?
O10 Tb2 O8 77.54(11) . . ?
O19 Tb2 O7 88.62(12) 1_655 . ?
O11 Tb2 O7 77.68(10) 1_554 . ?
O17 Tb2 O7 164.23(11) 2_656 . ?
O10 Tb2 O7 123.00(9) . . ?
O8 Tb2 O7 96.32(11) . . ?
O19 Tb2 O6 89.04(10) 1_655 . ?
O11 Tb2 O6 129.64(9) 1_554 . ?
O17 Tb2 O6 140.99(10) 2_656 . ?
O10 Tb2 O6 71.20(10) . . ?
O8 Tb2 O6 73.83(9) . . ?
O7 Tb2 O6 53.17(9) . . ?
O19 Tb2 O9 152.80(9) 1_655 . ?
O11 Tb2 O9 74.88(10) 1_554 . ?
O17 Tb2 O9 76.83(12) 2_656 . ?
O10 Tb2 O9 123.59(10) . . ?
O8 Tb2 O9 53.15(9) . . ?
O7 Tb2 O9 91.11(12) . . ?
O6 Tb2 O9 112.32(10) . . ?
O19 Tb2 C60 173.09(12) 1_655 . ?
O11 Tb2 C60 101.60(11) 1_554 . ?
O17 Tb2 C60 75.63(12) 2_656 . ?
O10 Tb2 C60 98.99(12) . . ?
O8 Tb2 C60 26.96(10) . . ?
O7 Tb2 C60 98.17(12) . . ?
O6 Tb2 C60 96.06(10) . . ?
O9 Tb2 C60 26.76(10) . . ?
O19 Tb2 C29 86.71(11) 1_655 . ?
O11 Tb2 C29 103.69(11) 1_554 . ?
O17 Tb2 C29 166.97(11) 2_656 . ?
O10 Tb2 C29 96.34(11) . . ?
O8 Tb2 C29 86.22(11) . . ?
O7 Tb2 C29 27.04(11) . . ?
O6 Tb2 C29 26.28(10) . . ?
O9 Tb2 C29 104.86(12) . . ?
C60 Tb2 C29 99.93(12) . . ?
C1 O1 Tb1 91.1(2) . . ?
C1 O2 Tb1 94.1(2) . . ?
C33 O3 Tb1 92.4(2) . . ?
C33 O4 Tb1 93.6(2) . . ?
C29 O6 Tb2 92.1(2) . . ?
C29 O7 Tb2 93.0(2) . . ?
C60 O8 Tb2 93.2(2) . . ?
C60 O9 Tb2 90.5(2) . . ?
C30 O10 Tb2 126.8(3) . . ?
C8 O11 Tb2 156.3(3) . 1_556 ?
C8 O12 Tb1 138.2(3) . 1_655 ?
C28 O14 Tb1 92.4(2) . 2_766 ?
C28 O15 Tb1 92.2(2) . 2_766 ?
C40 O17 Tb2 153.2(3) . 2_656 ?
C61 O19 Tb2 154.9(3) . 1_455 ?
C61 O20 Tb1 155.1(3) . 1_554 ?
C30 N81 C32 121.8(5) . . ?
C30 N81 C31 123.0(6) . . ?
C32 N81 C31 115.1(5) . . ?
C52 C51 C50 117.6(4) . . ?
C52 C51 C54 120.2(3) . . ?
C50 C51 C54 122.2(4) . . ?
C49 C50 C51 119.4(4) . . ?
C50 C49 C48 121.9(4) . . ?
C50 C49 C47 129.9(4) . . ?
C48 C49 C47 108.1(3) . . ?
O18 C47 C45 127.5(4) . . ?
O18 C47 C49 127.3(4) . . ?
C45 C47 C49 105.2(3) . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 C47 129.9(4) . . ?
C44 C45 C47 108.7(3) . . ?
C45 C46 C41 120.0(4) . . ?
C42 C41 C46 117.7(3) . . ?
C42 C41 C38 120.3(3) . . ?
C46 C41 C38 122.0(3) . . ?
C43 C42 C41 122.5(4) . . ?
C44 C43 C42 118.7(4) . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 C48 131.4(4) . . ?
C45 C44 C48 108.8(4) . . ?
C53 C48 C49 119.7(4) . . ?
C53 C48 C44 131.2(4) . . ?
C49 C48 C44 109.1(3) . . ?
C48 C53 C52 118.6(4) . . ?
C53 C52 C51 122.7(4) . . ?
C59 C54 C55 117.3(3) . . ?
C59 C54 C51 121.9(3) . . ?
C55 C54 C51 120.7(3) . . ?
C56 C55 C54 121.8(4) . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 C61 120.6(3) . . ?
C55 C56 C61 119.5(3) . . ?
C56 C57 C58 119.1(3) . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 C60 119.2(3) . . ?
C57 C58 C60 119.8(3) . . ?
C58 C59 C54 121.1(3) . . ?
O9 C60 O8 120.6(4) . . ?
O9 C60 C58 120.4(3) . . ?
O8 C60 C58 118.9(3) . . ?
O9 C60 Tb2 62.7(2) . . ?
O8 C60 Tb2 59.9(2) . . ?
C58 C60 Tb2 162.4(3) . . ?
O20 C61 O19 124.9(3) . . ?
O20 C61 C56 118.3(3) . . ?
O19 C61 C56 116.8(3) . . ?
C37 C38 C39 117.2(3) . . ?
C37 C38 C41 121.1(3) . . ?
C39 C38 C41 121.7(3) . . ?
C34 C39 C38 121.7(3) . . ?
C35 C34 C39 120.0(3) . . ?
C35 C34 C33 120.7(3) . . ?
C39 C34 C33 119.0(3) . . ?
C34 C35 C36 119.2(3) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 C40 117.1(3) . . ?
C35 C36 C40 123.2(3) . . ?
C38 C37 C36 122.1(3) . . ?
O17 C40 O16 119.2(4) . . ?
O17 C40 C36 119.0(3) . . ?
O16 C40 C36 121.7(3) . . ?
O4 C33 O3 120.6(3) . . ?
O4 C33 C34 118.9(3) . . ?
O3 C33 C34 120.4(3) . . ?
O4 C33 Tb1 60.12(18) . . ?
O3 C33 Tb1 61.01(18) . . ?
C34 C33 Tb1 169.2(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 C15 128.7(4) . . ?
C12 C13 C15 109.1(4) . . ?
C19 C18 C17 122.3(4) . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 C22 122.3(4) . . ?
C20 C19 C22 119.4(4) . . ?
C16 C17 C18 118.7(4) . . ?
C21 C20 C19 119.2(4) . . ?
C17 C16 C21 119.3(4) . . ?
C17 C16 C12 132.2(4) . . ?
C21 C16 C12 108.5(4) . . ?
C20 C21 C16 122.0(4) . . ?
C20 C21 C15 128.8(4) . . ?
C16 C21 C15 109.2(3) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 C16 132.9(4) . . ?
C13 C12 C16 108.4(3) . . ?
O13 C15 C21 127.7(4) . . ?
O13 C15 C13 127.4(4) . . ?
C21 C15 C13 104.8(3) . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C6 122.3(3) . . ?
C14 C9 C6 120.6(3) . . ?
C11 C10 C9 122.6(4) . . ?
C10 C11 C12 119.0(4) . . ?
C13 C14 C9 120.1(4) . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 C9 120.8(3) . . ?
C5 C6 C9 122.0(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 C8 120.5(3) . . ?
C3 C4 C8 118.8(3) . . ?
C4 C3 C2 118.6(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 119.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C7 C6 122.1(3) . . ?
O1 C1 O2 121.6(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 Tb1 62.5(2) . . ?
O2 C1 Tb1 59.25(19) . . ?
C2 C1 Tb1 173.3(3) . . ?
O11 C8 O12 124.8(3) . . ?
O11 C8 C4 117.3(3) . . ?
O12 C8 C4 117.9(3) . . ?
C27 C22 C23 119.1(4) . . ?
C27 C22 C19 120.4(4) . . ?
C23 C22 C19 120.4(4) . . ?
C22 C27 C26 120.4(4) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 C29 119.9(4) . . ?
C25 C26 C29 119.9(3) . . ?
C26 C25 C24 120.0(3) . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 C28 120.5(4) . . ?
C25 C24 C28 120.4(3) . . ?
C22 C23 C24 121.2(4) . . ?
O14 C28 O15 122.1(4) . . ?
O14 C28 C24 119.3(3) . . ?
O15 C28 C24 118.6(3) . . ?
O14 C28 Tb1 61.6(2) . 2_766 ?
O15 C28 Tb1 61.2(2) . 2_766 ?
C24 C28 Tb1 170.1(3) . 2_766 ?
O6 C29 O7 121.1(4) . . ?
O6 C29 C26 120.1(3) . . ?
O7 C29 C26 118.9(4) . . ?
O6 C29 Tb2 61.6(2) . . ?
O7 C29 Tb2 59.9(2) . . ?
C26 C29 Tb2 172.1(3) . . ?
O10 C30 N81 121.0(5) . . ?

_refine_diff_density_max         2.211
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_P-Dy
_database_code_depnum_ccdc_archive 'CCDC 1516443'
_audit_update_record             
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H25 Dy2 N O20'
_chemical_formula_weight         1416.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5924(2)
_cell_length_b                   15.1775(5)
_cell_length_c                   21.2599(6)
_cell_angle_alpha                71.994(3)
_cell_angle_beta                 79.331(2)
_cell_angle_gamma                82.276(2)
_cell_volume                     3183.38(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(3)
_cell_measurement_reflns_used    9284
_cell_measurement_theta_min      4.2380
_cell_measurement_theta_max      72.9600

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    13.015
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            12361
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         4.262
_diffrn_reflns_theta_max         73.301
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12361
_reflns_number_gt                10054
_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.
;

# 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 -0.005 -0.001 0.001 954 232 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0944P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12361
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
DY1 Dy 0.57288(2) 0.69960(2) 0.92952(2) 0.01909(9) Uani 1 1 d . . . . .
DY2 Dy 1.15367(2) 0.67929(2) 0.14396(2) 0.02058(9) Uani 1 1 d . . . . .
O9 O 1.2010(3) 0.7312(2) 0.23536(17) 0.0237(7) Uani 1 1 d . . . . .
O17 O 0.5135(3) 0.6424(2) 0.84378(16) 0.0212(7) Uani 1 1 d . . . . .
O12 O 0.5433(3) 0.6592(3) 0.04521(16) 0.0271(8) Uani 1 1 d . . . . .
O16 O 0.4034(3) 0.5939(2) 0.94478(15) 0.0215(7) Uani 1 1 d . . . . .
O4 O 1.1928(3) 0.7484(3) 1.02985(16) 0.0280(8) Uani 1 1 d . . . . .
O2 O 0.7833(3) 0.7109(3) 0.96251(17) 0.0291(8) Uani 1 1 d . . . . .
O3 O 0.7843(3) 0.7098(3) 0.85916(17) 0.0275(8) Uani 1 1 d . . . . .
O6 O 1.4522(3) 1.1696(3) 0.17456(16) 0.0246(7) Uani 1 1 d . . . . .
O11 O 0.9521(3) 0.6827(3) 0.21950(17) 0.0301(8) Uani 1 1 d . . . . .
O10 O 0.9382(4) 0.7434(3) 0.11187(18) 0.0378(10) Uani 1 1 d . . . . .
O14 O -0.0773(4) 0.4441(3) 0.87464(18) 0.0334(9) Uani 1 1 d . . . . .
O13 O 0.3652(3) 0.6379(3) 0.11983(16) 0.0299(8) Uani 1 1 d . . . . .
O18 O 1.1867(4) 0.5453(3) 0.23712(19) 0.0319(8) Uani 1 1 d . . . . .
O5 O 1.3696(3) 0.7793(2) 0.95435(15) 0.0209(7) Uani 1 1 d . . . . .
O7 O 1.3897(4) 1.1348(3) 0.09242(17) 0.0286(8) Uani 1 1 d . . . . .
O15 O -0.0539(4) 0.4878(4) 0.9583(2) 0.0536(15) Uani 1 1 d . . . . .
O8 O 1.2084(4) 0.8325(3) 0.13596(18) 0.0322(8) Uani 1 1 d . . . . .
O1 O 0.6737(3) 0.5455(3) 0.94922(17) 0.0269(7) Uani 1 1 d . . . . .
O20 O 1.0706(5) 0.7648(5) 0.5586(2) 0.0649(17) Uani 1 1 d . . . . .
O19 O 0.6050(4) 0.6779(4) 0.5229(2) 0.0498(13) Uani 1 1 d . . . . .
C13 C 1.1641(5) 0.7838(4) 0.6822(3) 0.0294(11) Uani 1 1 d . . . . .
H13 H 1.083056 0.757962 0.695706 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5543(5) 0.6651(4) 0.1543(2) 0.0218(9) Uani 1 1 d . . . . .
C58 C 0.4188(5) 0.6001(4) 0.8836(2) 0.0226(10) Uani 1 1 d . . . . .
C37 C 0.5536(5) 0.6579(4) 0.2707(2) 0.0240(10) Uani 1 1 d . . . . .
C35 C 0.4921(4) 0.6509(4) 0.2198(2) 0.0230(10) Uani 1 1 d . . . . .
H35 H 0.404873 0.636037 0.230296 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6814(5) 0.6877(4) 0.1372(2) 0.0242(10) Uani 1 1 d . . . . .
H32 H 0.724416 0.698114 0.092514 0.029 Uiso 1 1 calc R U . . .
C5 C 1.2510(5) 0.7618(3) 0.9718(2) 0.0206(9) Uani 1 1 d . . . . .
C30 C 0.8856(5) 0.7099(4) 0.1714(3) 0.0263(11) Uani 1 1 d . . . . .
C52 C 0.1397(5) 0.5206(4) 0.7954(2) 0.0227(10) Uani 1 1 d . . . . .
H52 H 0.074561 0.507019 0.775325 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4878(5) 0.6367(4) 0.3411(2) 0.0247(10) Uani 1 1 d . . . . .
C2 C 0.9801(5) 0.7384(4) 0.8868(2) 0.0227(10) Uani 1 1 d . . . . .
C1 C 0.8408(5) 0.7170(4) 0.9042(2) 0.0246(10) Uani 1 1 d . . . . .
C49 C 0.3875(5) 0.5988(4) 0.6402(2) 0.0254(11) Uani 1 1 d . . . . .
H49 H 0.447940 0.622261 0.657536 0.030 Uiso 1 1 calc R U . . .
C17 C 1.3683(6) 0.8621(4) 0.5197(2) 0.0340(13) Uani 1 1 d . . . . .
C46 C 0.3170(5) 0.5712(4) 0.5454(2) 0.0282(11) Uani 1 1 d . . . . .
C21 C 1.3633(6) 0.8902(4) 0.3839(2) 0.0311(12) Uani 1 1 d . . . . .
C8 C 1.1692(5) 0.7792(4) 0.8013(2) 0.0238(10) Uani 1 1 d . . . . .
C51 C 0.2567(5) 0.5496(4) 0.7556(2) 0.0242(10) Uani 1 1 d . . . . .
C29 C 1.2288(5) 0.8083(4) 0.1966(2) 0.0258(10) Uani 1 1 d . . . . .
C16 C 1.2682(6) 0.8342(4) 0.4986(3) 0.0332(13) Uani 1 1 d . . . . .
C9 C 1.2282(5) 0.7994(4) 0.7298(2) 0.0271(11) Uani 1 1 d . . . . .
C4 C 1.1768(5) 0.7612(3) 0.9182(2) 0.0214(9) Uani 1 1 d . . . . .
C56 C 0.3465(5) 0.5718(3) 0.7871(2) 0.0229(10) Uani 1 1 d . . . . .
H56 H 0.426142 0.592294 0.761266 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4046(5) 0.6056(4) 0.5727(2) 0.0244(10) Uani 1 1 d . . . . .
C3 C 1.0483(5) 0.7386(4) 0.9365(2) 0.0224(10) Uani 1 1 d . . . . .
H3 H 1.008769 0.723707 0.981963 0.027 Uiso 1 1 calc R U . . .
C57 C 0.3247(4) 0.5652(3) 0.8545(2) 0.0208(9) Uani 1 1 d . . . . .
C14 C 1.2193(5) 0.8060(4) 0.6166(3) 0.0286(11) Uani 1 1 d . . . . .
C31 C 0.7442(5) 0.6947(4) 0.1871(2) 0.0231(10) Uani 1 1 d . . . . .
C34 C 0.4831(5) 0.6541(4) 0.1017(2) 0.0235(10) Uani 1 1 d . . . . .
C12 C 1.3409(5) 0.8434(4) 0.5936(2) 0.0291(11) Uani 1 1 d . . . . .
C36 C 0.6817(5) 0.6812(4) 0.2520(2) 0.0222(10) Uani 1 1 d . . . . .
H36 H 0.726620 0.687902 0.284826 0.027 Uiso 1 1 calc R U . . .
C43 C 0.4744(5) 0.6333(4) 0.4559(3) 0.0261(10) Uani 1 1 d . . . . .
C24 C 1.3747(6) 1.0213(4) 0.1994(2) 0.0299(12) Uani 1 1 d . . . . .
C54 C -0.0106(5) 0.4785(4) 0.9015(2) 0.0230(10) Uani 1 1 d . . . . .
C53 C 0.1175(5) 0.5113(3) 0.8635(2) 0.0206(9) Uani 1 1 d . . . . .
C55 C 0.2093(4) 0.5341(4) 0.8939(2) 0.0207(9) Uani 1 1 d . . . . .
H55 H 0.193684 0.528636 0.940320 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3101(6) 0.5683(5) 0.4248(3) 0.0385(14) Uani 1 1 d . . . . .
H40 H 0.232836 0.537770 0.435898 0.046 Uiso 1 1 calc R U . . .
C23 C 1.3913(5) 0.9966(4) 0.2662(2) 0.0275(11) Uani 1 1 d . . . . .
H23 H 1.428745 1.038165 0.281479 0.033 Uiso 1 1 calc R U . . .
C27 C 1.3028(5) 0.8511(4) 0.2881(3) 0.0278(11) Uani 1 1 d . . . . .
H27 H 1.279653 0.792621 0.317961 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5383(5) 0.6579(4) 0.3909(2) 0.0267(11) Uani 1 1 d . . . . .
H42 H 0.615268 0.688647 0.379955 0.032 Uiso 1 1 calc R U . . .
C18 C 1.4723(6) 0.8995(5) 0.4731(3) 0.0397(15) Uani 1 1 d . . . . .
H18 H 1.544735 0.914820 0.486922 0.048 Uiso 1 1 calc R U . . .
C19 C 1.4675(6) 0.9137(5) 0.4060(3) 0.0375(14) Uani 1 1 d . . . . .
H19 H 1.537403 0.940279 0.373776 0.045 Uiso 1 1 calc R U . . .
C10 C 1.3529(5) 0.8316(4) 0.7073(3) 0.0347(13) Uani 1 1 d . . . . .
H10 H 1.400574 0.838279 0.738959 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5092(5) 0.6452(4) 0.5173(2) 0.0292(11) Uani 1 1 d . . . . .
C20 C 1.2646(6) 0.8471(4) 0.4317(2) 0.0319(12) Uani 1 1 d . . . . .
H20 H 1.195462 0.826733 0.418503 0.038 Uiso 1 1 calc R U . . .
C50 C 0.2798(5) 0.5568(4) 0.6831(2) 0.0235(10) Uani 1 1 d . . . . .
C6 C 1.2341(5) 0.7813(3) 0.8516(2) 0.0224(10) Uani 1 1 d . . . . .
H6 H 1.320911 0.797118 0.840114 0.027 Uiso 1 1 calc R U . . .
C22 C 1.3542(5) 0.9121(4) 0.3114(2) 0.0288(11) Uani 1 1 d . . . . .
C25 C 1.4086(5) 1.1147(4) 0.1522(2) 0.0251(10) Uani 1 1 d . . . . .
C41 C 0.3604(5) 0.5891(4) 0.4740(2) 0.0273(11) Uani 1 1 d . . . . .
C26 C 1.3212(6) 0.9593(4) 0.1770(2) 0.0302(12) Uani 1 1 d . . . . .
H26 H 1.309659 0.974887 0.131512 0.036 Uiso 1 1 calc R U . . .
C28 C 1.2847(5) 0.8743(4) 0.2216(2) 0.0270(11) Uani 1 1 d . . . . .
C7 C 1.0386(5) 0.7568(4) 0.8211(2) 0.0271(11) Uani 1 1 d . . . . .
H7 H 0.990582 0.754590 0.788092 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3736(5) 0.5924(4) 0.3597(3) 0.0328(12) Uani 1 1 d . . . . .
H39 H 0.338233 0.578293 0.326302 0.039 Uiso 1 1 calc R U . . .
C15 C 1.1700(6) 0.7957(5) 0.5577(3) 0.0370(14) Uani 1 1 d . . . . .
C48 C 0.1945(5) 0.5218(4) 0.6554(2) 0.0290(11) Uani 1 1 d . . . . .
H48 H 0.121931 0.492865 0.683782 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2126(5) 0.5279(5) 0.5875(3) 0.0358(14) Uani 1 1 d . . . . .
H47 H 0.153907 0.502713 0.570306 0.043 Uiso 1 1 calc R U . . .
C11 C 1.4074(6) 0.8536(5) 0.6404(3) 0.0409(15) Uani 1 1 d . . . . .
H11 H 1.490813 0.875664 0.626893 0.049 Uiso 1 1 calc R U . . .
N1 N 1.2252(6) 0.3904(4) 0.2893(3) 0.0539(15) Uani 1 1 d . . . . .
C59 C 1.2309(7) 0.4625(5) 0.2351(4) 0.0479(16) Uani 1 1 d . . . . .
H59 H 1.268672 0.453207 0.193212 0.057 Uiso 1 1 calc R U . . .
C60 C 1.1669(8) 0.4009(6) 0.3568(4) 0.060(2) Uani 1 1 d . . . . .
C61 C 1.2751(9) 0.2964(6) 0.2876(4) 0.063(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
DY1 O12 2.315(3) 1_556 ?
DY1 O5 2.377(3) 1_455 ?
DY1 O1 2.382(4) . ?
DY1 O3 2.447(3) . ?
DY1 O17 2.455(3) . ?
DY1 O16 2.477(3) . ?
DY1 O7 2.483(4) 2_776 ?
DY1 O2 2.499(3) . ?
DY1 O6 2.504(4) 2_776 ?
DY1 C1 2.822(5) . ?
DY1 C25 2.828(5) 2_776 ?
DY1 C58 2.839(5) . ?
DY2 O13 2.253(4) 1_655 ?
DY2 O14 2.302(4) 2_666 ?
DY2 O4 2.309(3) 1_554 ?
DY2 O18 2.399(4) . ?
DY2 O8 2.419(4) . ?
DY2 O11 2.428(3) . ?
DY2 O9 2.462(3) . ?
DY2 O10 2.488(4) . ?
DY2 C30 2.796(5) . ?
DY2 C29 2.797(5) . ?
O9 C29 1.241(6) . ?
O17 C58 1.287(6) . ?
O12 C34 1.237(6) . ?
O12 DY1 2.315(3) 1_554 ?
O16 C58 1.256(6) . ?
O4 C5 1.242(6) . ?
O4 DY2 2.308(3) 1_556 ?
O2 C1 1.257(6) . ?
O3 C1 1.258(6) . ?
O6 C25 1.250(6) . ?
O6 DY1 2.504(4) 2_776 ?
O11 C30 1.281(6) . ?
O10 C30 1.259(6) . ?
O14 C54 1.238(6) . ?
O14 DY2 2.302(4) 2_666 ?
O13 C34 1.270(6) . ?
O13 DY2 2.253(4) 1_455 ?
O18 C59 1.291(9) . ?
O5 C5 1.281(6) . ?
O5 DY1 2.377(3) 1_655 ?
O7 C25 1.260(6) . ?
O7 DY1 2.484(4) 2_776 ?
O15 C54 1.252(6) . ?
O8 C29 1.278(6) . ?
O20 C15 1.204(7) . ?
O19 C44 1.228(7) . ?
C13 C14 1.365(7) . ?
C13 C9 1.410(7) . ?
C33 C32 1.388(7) . ?
C33 C35 1.391(6) . ?
C33 C34 1.518(6) . ?
C58 C57 1.493(6) . ?
C37 C35 1.399(7) . ?
C37 C36 1.403(7) . ?
C37 C38 1.487(6) . ?
C32 C31 1.388(7) . ?
C5 C4 1.502(6) . ?
C30 C31 1.506(6) . ?
C52 C53 1.390(6) . ?
C52 C51 1.405(6) . ?
C38 C39 1.396(7) . ?
C38 C42 1.405(7) . ?
C2 C7 1.378(6) . ?
C2 C3 1.386(6) . ?
C2 C1 1.507(6) . ?
C49 C45 1.386(7) . ?
C49 C50 1.410(6) . ?
C17 C16 1.385(8) . ?
C17 C18 1.390(7) . ?
C17 C12 1.489(7) . ?
C46 C47 1.385(7) . ?
C46 C45 1.409(7) . ?
C46 C41 1.453(7) . ?
C21 C20 1.390(7) . ?
C21 C19 1.402(8) . ?
C21 C22 1.494(7) . ?
C8 C6 1.383(7) . ?
C8 C7 1.424(6) . ?
C8 C9 1.486(7) . ?
C51 C56 1.388(7) . ?
C51 C50 1.487(6) . ?
C29 C28 1.497(7) . ?
C16 C20 1.381(7) . ?
C16 C15 1.492(7) . ?
C9 C10 1.417(7) . ?
C4 C6 1.390(6) . ?
C4 C3 1.403(6) . ?
C56 C57 1.384(6) . ?
C45 C44 1.495(6) . ?
C57 C55 1.396(6) . ?
C14 C12 1.418(7) . ?
C14 C15 1.500(7) . ?
C31 C36 1.382(6) . ?
C12 C11 1.375(7) . ?
C43 C42 1.382(7) . ?
C43 C41 1.395(7) . ?
C43 C44 1.487(7) . ?
C24 C23 1.389(7) . ?
C24 C26 1.399(7) . ?
C24 C25 1.506(7) . ?
C54 C53 1.507(6) . ?
C53 C55 1.393(6) . ?
C40 C39 1.384(7) . ?
C40 C41 1.389(7) . ?
C23 C22 1.399(7) . ?
C27 C22 1.384(7) . ?
C27 C28 1.392(7) . ?
C18 C19 1.384(8) . ?
C10 C11 1.385(7) . ?
C50 C48 1.402(7) . ?
C25 DY1 2.828(5) 2_776 ?
C26 C28 1.397(7) . ?
C48 C47 1.395(7) . ?
N1 C59 1.319(10) . ?
N1 C61 1.463(11) . ?
N1 C60 1.501(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 DY1 O5 77.77(12) 1_556 1_455 ?
O12 DY1 O1 82.24(13) 1_556 . ?
O5 DY1 O1 140.08(11) 1_455 . ?
O12 DY1 O3 123.90(12) 1_556 . ?
O5 DY1 O3 146.03(12) 1_455 . ?
O1 DY1 O3 73.05(13) . . ?
O12 DY1 O17 137.09(12) 1_556 . ?
O5 DY1 O17 96.56(11) 1_455 . ?
O1 DY1 O17 75.47(12) . . ?
O3 DY1 O17 83.88(11) . . ?
O12 DY1 O16 85.58(12) 1_556 . ?
O5 DY1 O16 71.97(11) 1_455 . ?
O1 DY1 O16 72.34(12) . . ?
O3 DY1 O16 129.86(12) . . ?
O17 DY1 O16 52.97(10) . . ?
O12 DY1 O7 97.44(13) 1_556 2_776 ?
O5 DY1 O7 72.88(12) 1_455 2_776 ?
O1 DY1 O7 144.48(12) . 2_776 ?
O3 DY1 O7 78.11(13) . 2_776 ?
O17 DY1 O7 121.80(11) . 2_776 ?
O16 DY1 O7 143.18(12) . 2_776 ?
O12 DY1 O2 72.88(12) 1_556 . ?
O5 DY1 O2 128.28(12) 1_455 . ?
O1 DY1 O2 76.18(13) . . ?
O3 DY1 O2 52.82(11) . . ?
O17 DY1 O2 133.53(12) . . ?
O16 DY1 O2 143.86(12) . . ?
O7 DY1 O2 69.94(13) 2_776 . ?
O12 DY1 O6 144.23(13) 1_556 2_776 ?
O5 DY1 O6 75.00(11) 1_455 2_776 ?
O1 DY1 O6 133.26(12) . 2_776 ?
O3 DY1 O6 73.44(12) . 2_776 ?
O17 DY1 O6 69.40(11) . 2_776 ?
O16 DY1 O6 107.18(11) . 2_776 ?
O7 DY1 O6 52.46(11) 2_776 2_776 ?
O2 DY1 O6 107.20(11) . 2_776 ?
O12 DY1 C1 98.74(13) 1_556 . ?
O5 DY1 C1 142.99(14) 1_455 . ?
O1 DY1 C1 73.86(14) . . ?
O3 DY1 C1 26.42(13) . . ?
O17 DY1 C1 109.30(13) . . ?
O16 DY1 C1 144.99(14) . . ?
O7 DY1 C1 71.08(14) 2_776 . ?
O2 DY1 C1 26.45(13) . . ?
O6 DY1 C1 89.51(13) 2_776 . ?
O12 DY1 C25 122.70(14) 1_556 2_776 ?
O5 DY1 C25 74.41(13) 1_455 2_776 ?
O1 DY1 C25 144.37(13) . 2_776 ?
O3 DY1 C25 71.75(14) . 2_776 ?
O17 DY1 C25 95.39(12) . 2_776 ?
O16 DY1 C25 129.19(13) . 2_776 ?
O7 DY1 C25 26.43(13) 2_776 2_776 ?
O2 DY1 C25 86.93(13) . 2_776 ?
O6 DY1 C25 26.23(12) 2_776 2_776 ?
C1 DY1 C25 77.14(15) . 2_776 ?
O12 DY1 C58 111.57(13) 1_556 . ?
O5 DY1 C58 81.79(13) 1_455 . ?
O1 DY1 C58 73.97(14) . . ?
O3 DY1 C58 108.62(13) . . ?
O17 DY1 C58 26.90(12) . . ?
O16 DY1 C58 26.21(12) . . ?
O7 DY1 C58 136.21(14) 2_776 . ?
O2 DY1 C58 148.75(14) . . ?
O6 DY1 C58 87.05(13) 2_776 . ?
C1 DY1 C58 131.60(15) . . ?
C25 DY1 C58 112.62(14) 2_776 . ?
O13 DY2 O14 97.13(14) 1_655 2_666 ?
O13 DY2 O4 78.29(13) 1_655 1_554 ?
O14 DY2 O4 89.46(13) 2_666 1_554 ?
O13 DY2 O18 77.93(14) 1_655 . ?
O14 DY2 O18 72.58(14) 2_666 . ?
O4 DY2 O18 147.96(14) 1_554 . ?
O13 DY2 O8 88.77(15) 1_655 . ?
O14 DY2 O8 164.11(14) 2_666 . ?
O4 DY2 O8 77.26(13) 1_554 . ?
O18 DY2 O8 123.21(12) . . ?
O13 DY2 O11 153.56(12) 1_655 . ?
O14 DY2 O11 84.79(13) 2_666 . ?
O4 DY2 O11 128.14(13) 1_554 . ?
O18 DY2 O11 77.54(14) . . ?
O8 DY2 O11 96.49(14) . . ?
O13 DY2 O9 89.13(12) 1_655 . ?
O14 DY2 O9 141.09(12) 2_666 . ?
O4 DY2 O9 129.32(12) 1_554 . ?
O18 DY2 O9 71.32(12) . . ?
O8 DY2 O9 53.31(11) . . ?
O11 DY2 O9 73.77(11) . . ?
O13 DY2 O10 152.64(12) 1_655 . ?
O14 DY2 O10 76.79(15) 2_666 . ?
O4 DY2 O10 75.03(12) 1_554 . ?
O18 DY2 O10 123.75(13) . . ?
O8 DY2 O10 91.19(15) . . ?
O11 DY2 O10 53.46(12) . . ?
O9 DY2 O10 112.52(13) . . ?
O13 DY2 C30 172.83(15) 1_655 . ?
O14 DY2 C30 75.71(15) 2_666 . ?
O4 DY2 C30 101.78(14) 1_554 . ?
O18 DY2 C30 99.20(15) . . ?
O8 DY2 C30 98.25(15) . . ?
O11 DY2 C30 27.23(13) . . ?
O9 DY2 C30 96.19(13) . . ?
O10 DY2 C30 26.77(14) . . ?
O13 DY2 C29 86.68(15) 1_655 . ?
O14 DY2 C29 167.18(13) 2_666 . ?
O4 DY2 C29 103.31(13) 1_554 . ?
O18 DY2 C29 96.43(14) . . ?
O8 DY2 C29 27.14(14) . . ?
O11 DY2 C29 86.41(14) . . ?
O9 DY2 C29 26.33(13) . . ?
O10 DY2 C29 105.18(15) . . ?
C30 DY2 C29 100.21(15) . . ?
C29 O9 DY2 92.1(3) . . ?
C58 O17 DY1 93.5(3) . . ?
C34 O12 DY1 155.9(3) . 1_554 ?
C58 O16 DY1 93.2(3) . . ?
C5 O4 DY2 156.9(4) . 1_556 ?
C1 O2 DY1 91.3(3) . . ?
C1 O3 DY1 93.6(3) . . ?
C25 O6 DY1 91.5(3) . 2_776 ?
C30 O11 DY2 92.6(3) . . ?
C30 O10 DY2 90.4(3) . . ?
C54 O14 DY2 153.1(4) . 2_666 ?
C34 O13 DY2 153.8(4) . 1_455 ?
C59 O18 DY2 127.2(4) . . ?
C5 O5 DY1 138.4(3) . 1_655 ?
C25 O7 DY1 92.2(3) . 2_776 ?
C29 O8 DY2 93.1(3) . . ?
C14 C13 C9 119.5(4) . . ?
C32 C33 C35 120.2(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C33 C34 119.5(4) . . ?
O16 C58 O17 119.7(4) . . ?
O16 C58 C57 121.7(4) . . ?
O17 C58 C57 118.5(4) . . ?
O16 C58 DY1 60.6(2) . . ?
O17 C58 DY1 59.6(2) . . ?
C57 C58 DY1 169.2(4) . . ?
C35 C37 C36 116.4(4) . . ?
C35 C37 C38 121.2(4) . . ?
C36 C37 C38 122.3(4) . . ?
C33 C35 C37 122.2(4) . . ?
C31 C32 C33 118.5(4) . . ?
O4 C5 O5 123.9(4) . . ?
O4 C5 C4 118.1(4) . . ?
O5 C5 C4 117.9(4) . . ?
O10 C30 O11 121.1(4) . . ?
O10 C30 C31 120.6(5) . . ?
O11 C30 C31 118.2(4) . . ?
O10 C30 DY2 62.9(3) . . ?
O11 C30 DY2 60.2(2) . . ?
C31 C30 DY2 162.0(4) . . ?
C53 C52 C51 121.3(4) . . ?
C39 C38 C42 118.2(4) . . ?
C39 C38 C37 119.7(4) . . ?
C42 C38 C37 122.1(4) . . ?
C7 C2 C3 120.7(4) . . ?
C7 C2 C1 119.1(4) . . ?
C3 C2 C1 120.2(4) . . ?
O2 C1 O3 122.1(4) . . ?
O2 C1 C2 119.0(4) . . ?
O3 C1 C2 118.8(4) . . ?
O2 C1 DY1 62.3(2) . . ?
O3 C1 DY1 59.9(2) . . ?
C2 C1 DY1 173.2(4) . . ?
C45 C49 C50 119.6(4) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 C12 109.0(4) . . ?
C18 C17 C12 131.3(5) . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 C41 132.4(5) . . ?
C45 C46 C41 108.7(4) . . ?
C20 C21 C19 118.3(5) . . ?
C20 C21 C22 119.6(5) . . ?
C19 C21 C22 122.1(5) . . ?
C6 C8 C7 116.5(4) . . ?
C6 C8 C9 123.6(4) . . ?
C7 C8 C9 119.9(4) . . ?
C56 C51 C52 116.8(4) . . ?
C56 C51 C50 122.7(4) . . ?
C52 C51 C50 120.4(4) . . ?
O9 C29 O8 120.8(5) . . ?
O9 C29 C28 119.6(4) . . ?
O8 C29 C28 119.6(5) . . ?
O9 C29 DY2 61.6(3) . . ?
O8 C29 DY2 59.7(3) . . ?
C28 C29 DY2 173.4(4) . . ?
C20 C16 C17 121.8(5) . . ?
C20 C16 C15 128.7(5) . . ?
C17 C16 C15 109.4(4) . . ?
C13 C9 C10 117.3(5) . . ?
C13 C9 C8 121.2(4) . . ?
C10 C9 C8 121.5(4) . . ?
C6 C4 C3 120.1(4) . . ?
C6 C4 C5 121.0(4) . . ?
C3 C4 C5 118.9(4) . . ?
C57 C56 C51 122.6(4) . . ?
C49 C45 C46 121.7(4) . . ?
C49 C45 C44 130.5(4) . . ?
C46 C45 C44 107.8(4) . . ?
C2 C3 C4 118.7(4) . . ?
C56 C57 C55 120.0(4) . . ?
C56 C57 C58 119.8(4) . . ?
C55 C57 C58 119.9(4) . . ?
C13 C14 C12 122.7(5) . . ?
C13 C14 C15 129.0(5) . . ?
C12 C14 C15 108.3(4) . . ?
C36 C31 C32 121.2(4) . . ?
C36 C31 C30 119.3(4) . . ?
C32 C31 C30 119.4(4) . . ?
O12 C34 O13 124.4(4) . . ?
O12 C34 C33 118.5(4) . . ?
O13 C34 C33 117.0(4) . . ?
C11 C12 C14 118.0(5) . . ?
C11 C12 C17 134.0(5) . . ?
C14 C12 C17 108.0(4) . . ?
C31 C36 C37 121.6(4) . . ?
C42 C43 C41 122.3(5) . . ?
C42 C43 C44 129.6(5) . . ?
C41 C43 C44 108.0(4) . . ?
C23 C24 C26 118.9(5) . . ?
C23 C24 C25 121.0(4) . . ?
C26 C24 C25 120.1(4) . . ?
O14 C54 O15 119.0(4) . . ?
O14 C54 C53 118.7(4) . . ?
O15 C54 C53 122.3(4) . . ?
C52 C53 C55 120.7(4) . . ?
C52 C53 C54 116.8(4) . . ?
C55 C53 C54 122.6(4) . . ?
C53 C55 C57 118.6(4) . . ?
C39 C40 C41 119.4(5) . . ?
C24 C23 C22 121.6(4) . . ?
C22 C27 C28 120.8(5) . . ?
C43 C42 C38 119.1(5) . . ?
C19 C18 C17 118.2(5) . . ?
C18 C19 C21 122.4(5) . . ?
C11 C10 C9 122.1(5) . . ?
O19 C44 C43 128.1(5) . . ?
O19 C44 C45 126.2(5) . . ?
C43 C44 C45 105.7(4) . . ?
C16 C20 C21 119.3(5) . . ?
C48 C50 C49 118.1(4) . . ?
C48 C50 C51 120.6(4) . . ?
C49 C50 C51 121.3(4) . . ?
C8 C6 C4 122.3(4) . . ?
C27 C22 C23 118.7(5) . . ?
C27 C22 C21 120.6(5) . . ?
C23 C22 C21 120.7(4) . . ?
O6 C25 O7 122.9(5) . . ?
O6 C25 C24 118.3(4) . . ?
O7 C25 C24 118.8(4) . . ?
O6 C25 DY1 62.3(3) . 2_776 ?
O7 C25 DY1 61.4(3) . 2_776 ?
C24 C25 DY1 170.0(4) . 2_776 ?
C40 C41 C43 118.7(5) . . ?
C40 C41 C46 131.5(5) . . ?
C43 C41 C46 109.8(4) . . ?
C28 C26 C24 120.1(5) . . ?
C27 C28 C26 119.9(5) . . ?
C27 C28 C29 120.7(5) . . ?
C26 C28 C29 119.4(4) . . ?
C2 C7 C8 121.6(4) . . ?
C40 C39 C38 122.3(5) . . ?
O20 C15 C16 128.1(5) . . ?
O20 C15 C14 126.6(5) . . ?
C16 C15 C14 105.3(4) . . ?
C47 C48 C50 122.2(5) . . ?
C46 C47 C48 119.5(5) . . ?
C12 C11 C10 120.1(5) . . ?
C59 N1 C61 122.6(7) . . ?
C59 N1 C60 121.4(7) . . ?
C61 N1 C60 116.1(6) . . ?
O18 C59 N1 122.1(7) . . ?

_refine_diff_density_max         2.852
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_P-Gd
_database_code_depnum_ccdc_archive 'CCDC 1873262'
_audit_update_record             
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H25 Gd2 N4 O22'
_chemical_formula_weight         1564.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.6040(3)
_cell_length_b                   15.2602(6)
_cell_length_c                   21.2690(8)
_cell_angle_alpha                71.882(4)
_cell_angle_beta                 79.392(3)
_cell_angle_gamma                82.535(3)
_cell_volume                     3205.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10407
_cell_measurement_theta_min      4.2410
_cell_measurement_theta_max      73.2180

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    13.946
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            23213
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.270
_diffrn_reflns_theta_max         73.591
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12398
_reflns_number_gt                9767
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1410P)²+32.5744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12398
_refine_ls_number_parameters     757
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2543
_refine_ls_wR_factor_gt          0.2342
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.57436(5) 0.19890(4) 0.92923(2) 0.01683(17) Uani 1 1 d . . . . .
Gd2 Gd 1.15351(5) 0.17985(4) 0.14406(2) 0.01867(17) Uani 1 1 d . . . . .
O14 O 1.1869(8) 0.0461(6) 0.2380(4) 0.0332(17) Uani 1 1 d . . . . .
O2 O 0.5122(6) 0.1411(5) 0.8429(3) 0.0195(14) Uani 1 1 d . . . . .
O15 O 1.2034(7) 0.2307(5) 0.2363(4) 0.0232(14) Uani 1 1 d . . . . .
O18 O 1.4492(7) 0.6701(6) 0.1754(3) 0.0271(16) Uani 1 1 d . . . . .
O13 O 0.9516(7) 0.1848(6) 0.2193(4) 0.0312(17) Uani 1 1 d . . . . .
O3 O 0.7866(7) 0.2071(6) 0.8589(4) 0.0294(17) Uani 1 1 d . . . . .
O7 O 1.3705(6) 0.2797(5) 0.9539(3) 0.0201(12) Uani 1 1 d . U . . .
O1 O 0.6757(6) 0.0434(5) 0.9490(3) 0.0229(14) Uani 1 1 d . . . . .
O6 O 1.1934(7) 0.2514(5) 1.0278(3) 0.0271(16) Uani 1 1 d . . . . .
O11 O 0.5455(7) 0.1574(6) 0.0471(3) 0.0301(17) Uani 1 1 d . . . . .
O4 O 0.7864(7) 0.2096(5) 0.9619(3) 0.0274(16) Uani 1 1 d . . . . .
O10 O 0.3665(7) 0.1386(6) 0.1202(4) 0.0345(19) Uani 1 1 d . . . . .
O16 O 1.2063(9) 0.3333(6) 0.1371(4) 0.0356(19) Uani 1 1 d . . . . .
O9 O -0.0768(7) -0.0552(6) 0.8740(4) 0.0318(18) Uani 1 1 d . . . . .
O17 O 1.3875(7) 0.6359(6) 0.0933(3) 0.0299(17) Uani 1 1 d . . . . .
O5 O 0.4030(6) 0.0923(5) 0.9447(3) 0.0238(15) Uani 1 1 d . . . . .
O20 O 0.6037(9) 0.1786(8) 0.5221(4) 0.049(3) Uani 1 1 d . . . . .
O12 O 0.9373(8) 0.2427(7) 0.1131(4) 0.039(2) Uani 1 1 d . . . . .
O8 O -0.0533(7) -0.0121(8) 0.9579(4) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.6818(9) 0.1872(7) 0.1378(5) 0.021(2) Uani 1 1 d . . . . .
H24 H 0.7251 0.1977 0.0931 0.026 Uiso 1 1 calc R U . . .
C76 C 1.3919(11) 0.4963(7) 0.2664(5) 0.027(2) Uani 1 1 d . . . . .
H76 H 1.4296 0.5379 0.2814 0.032 Uiso 1 1 calc R U . . .
C37 C 0.1166(9) 0.0108(7) 0.8631(5) 0.0195(19) Uani 1 1 d . . . . .
C65 C 1.2548(9) 0.2617(7) 0.9708(5) 0.0206(13) Uani 1 1 d . U . . .
C61 C 0.9833(9) 0.2352(7) 0.8867(5) 0.021(2) Uani 1 1 d . . . . .
C75 C 1.3740(11) 0.5206(7) 0.2001(5) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.7433(10) 0.1935(7) 0.1875(5) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.5548(9) 0.1651(7) 0.1546(5) 0.0209(19) Uani 1 1 d . . . . .
C22 C 0.4920(9) 0.1500(8) 0.2199(5) 0.025(2) Uani 1 1 d . . . . .
H22 H 0.4053 0.1340 0.2306 0.029 Uiso 1 1 calc R U . . .
O19 O 1.0729(10) 0.2632(9) 0.5587(5) 0.060(3) Uani 1 1 d . . . . .
C26 C 0.6810(10) 0.1796(7) 0.2529(5) 0.023(2) Uani 1 1 d . . . . .
H26 H 0.7264 0.1852 0.2858 0.028 Uiso 1 1 calc R U . . .
C64 C 1.2379(9) 0.2809(7) 0.8517(5) 0.0197(19) Uani 1 1 d . . . . .
H64 H 1.3249 0.2963 0.8405 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4211(9) 0.1002(8) 0.8826(5) 0.023(2) Uani 1 1 d . . . . .
C74 C 1.3207(11) 0.4590(7) 0.1776(5) 0.027(2) Uani 1 1 d . . . . .
H74 H 1.3085 0.4749 0.1321 0.033 Uiso 1 1 calc R U . . .
C63 C 1.1775(9) 0.2604(7) 0.9174(5) 0.0186(18) Uani 1 1 d . . . . .
C42 C -0.0097(10) -0.0219(7) 0.9021(5) 0.024(2) Uani 1 1 d . . . . .
C71 C 1.3557(11) 0.4121(7) 0.3118(5) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.8850(10) 0.2100(7) 0.1720(5) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.3467(9) 0.0697(7) 0.7870(5) 0.0206(19) Uani 1 1 d . . . . .
H34 H 0.4269 0.0890 0.7613 0.025 Uiso 1 1 calc R U . . .
C38 C 0.2078(9) 0.0344(7) 0.8932(5) 0.0210(19) Uani 1 1 d . . . . .
H38 H 0.1912 0.0300 0.9395 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3252(9) 0.0650(6) 0.8540(5) 0.0179(18) Uani 1 1 d . . . . .
C68 C 0.8445(10) 0.2164(8) 0.9033(5) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.5548(9) 0.1580(8) 0.2709(5) 0.024(2) Uani 1 1 d . . . . .
C62 C 1.0528(10) 0.2373(7) 0.9357(5) 0.022(2) Uani 1 1 d . . . . .
H62 H 1.0140 0.2229 0.9814 0.026 Uiso 1 1 calc R U . . .
C59 C 1.1688(10) 0.2787(7) 0.8011(5) 0.022(2) Uani 1 1 d . . . . .
C30 C 0.4842(10) 0.1543(6) 0.1016(5) 0.022(2) Uani 1 1 d . . . . .
C55 C 1.2300(10) 0.2999(8) 0.7294(5) 0.026(2) Uani 1 1 d . . . . .
C60 C 1.0405(10) 0.2575(8) 0.8201(5) 0.027(2) Uani 1 1 d . . . . .
H60 H 0.9913 0.2585 0.7868 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4884(10) 0.1361(7) 0.3408(5) 0.023(2) Uani 1 1 d . . . . .
C56 C 1.3535(11) 0.3312(9) 0.7072(5) 0.034(3) Uani 1 1 d . . . . .
H56 H 1.4010 0.3369 0.7393 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4745(10) 0.1319(8) 0.4562(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.2793(9) 0.0559(8) 0.6833(5) 0.024(2) Uani 1 1 d . . . . .
C80 C 1.2276(11) 0.3093(7) 0.1970(5) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.3874(10) 0.0979(7) 0.6400(5) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.4476 0.1219 0.6571 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3170(10) 0.0709(9) 0.5454(5) 0.029(2) Uani 1 1 d . . . . .
C36 C 0.1403(10) 0.0188(7) 0.7952(5) 0.023(2) Uani 1 1 d . . . . .
H36 H 0.0758 0.0043 0.7752 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5378(10) 0.1576(8) 0.3905(5) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.6139 0.1893 0.3795 0.033 Uiso 1 1 calc R U . . .
C51 C 1.3714(10) 0.3608(7) 0.5198(5) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.2572(10) 0.0477(7) 0.7551(5) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.4051(10) 0.1041(7) 0.5733(5) 0.026(2) Uani 1 1 d . . . . .
C72 C 1.3033(11) 0.3518(7) 0.2881(5) 0.026(2) Uani 1 1 d . . . . .
H72 H 1.2792 0.2937 0.3178 0.031 Uiso 1 1 calc R U . . .
C58 C 1.1672(10) 0.2838(7) 0.6818(5) 0.026(2) Uani 1 1 d . . . . .
H58 H 1.0867 0.2573 0.6952 0.031 Uiso 1 1 calc R U . . .
C53 C 1.3419(10) 0.3437(8) 0.5935(5) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.3612(10) 0.0885(8) 0.4735(5) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.3738(10) 0.0911(9) 0.3598(5) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.3384 0.0767 0.3266 0.040 Uiso 1 1 calc R U . . .
C73 C 1.2858(10) 0.3753(7) 0.2215(5) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.3104(11) 0.0668(10) 0.4255(5) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.2336 0.0358 0.4371 0.045 Uiso 1 1 calc R U . . .
C46 C 1.2227(11) 0.3064(8) 0.6164(5) 0.028(2) Uani 1 1 d . . . . .
C77 C 1.4068(11) 0.6125(8) 0.1537(5) 0.028(2) Uani 1 1 d . . . . .
C48 C 1.3658(12) 0.3896(8) 0.3843(5) 0.030(2) Uani 1 1 d . . . . .
C57 C 1.4103(11) 0.3544(9) 0.6399(5) 0.035(3) Uani 1 1 d . . . . .
H57 H 1.4935 0.3768 0.6264 0.042 Uiso 1 1 calc R U . . .
C54 C 1.1724(11) 0.2939(9) 0.5583(5) 0.033(3) Uani 1 1 d . . . . .
C49 C 1.4718(12) 0.4002(10) 0.4728(6) 0.038(3) Uani 1 1 d . . . . .
H49 H 1.5429 0.4178 0.4862 0.046 Uiso 1 1 calc R U . . .
C47 C 1.4680(12) 0.4139(8) 0.4056(6) 0.034(3) Uani 1 1 d . . . . .
H47 H 1.5377 0.4407 0.3733 0.041 Uiso 1 1 calc R U . . .
C52 C 1.2684(11) 0.3351(7) 0.4979(5) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.2121(10) 0.0283(9) 0.5875(5) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.1518 0.0048 0.5702 0.038 Uiso 1 1 calc R U . . .
C50 C 1.2656(12) 0.3472(8) 0.4321(5) 0.032(2) Uani 1 1 d . . . . .
H50 H 1.1964 0.3270 0.4188 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5105(11) 0.1451(8) 0.5181(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.1961(10) 0.0205(9) 0.6552(5) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.1252 -0.0105 0.6837 0.036 Uiso 1 1 calc R U . . .
N5 N 1.2259(13) -0.1083(11) 0.2890(7) 0.061(3) Uani 1 1 d . . . . .
C6 C 1.1666(18) -0.1039(14) 0.3594(9) 0.069(5) Uani 1 1 d . . . . .
C7 C 1.2770(19) -0.2019(13) 0.2862(10) 0.070(5) Uani 1 1 d . . . . .
C4 C 1.2313(16) -0.0375(16) 0.2361(8) 0.071(6) Uani 1 1 d . . . . .
H4 H 1.2689 -0.0463 0.1942 0.085 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 O11 2.358(6) 1_556 ?
Gd1 O7 2.400(7) 1_455 ?
Gd1 O1 2.417(7) . ?
Gd1 O3 2.456(7) . ?
Gd1 O2 2.487(6) . ?
Gd1 O17 2.488(8) 2_766 ?
Gd1 O5 2.504(6) . ?
Gd1 O4 2.511(7) . ?
Gd1 O18 2.514(7) 2_766 ?
Gd1 C39 2.838(10) . ?
Gd1 C68 2.848(10) . ?
Gd1 C77 2.880(11) 2_766 ?
Gd2 O10 2.272(7) 1_655 ?
Gd2 O9 2.324(7) 2_656 ?
Gd2 O6 2.354(7) 1_554 ?
Gd2 O14 2.413(8) . ?
Gd2 O16 2.431(8) . ?
Gd2 O13 2.434(7) . ?
Gd2 O15 2.484(7) . ?
Gd2 O12 2.490(8) . ?
Gd2 C27 2.807(10) . ?
Gd2 C80 2.810(10) . ?
O14 C4 1.31(2) . ?
O2 C39 1.251(11) . ?
O15 C80 1.257(12) . ?
O18 C77 1.273(13) . ?
O18 Gd1 2.514(7) 2_766 ?
O13 C27 1.268(13) . ?
O3 C68 1.268(13) . ?
O7 C65 1.254(11) . ?
O7 Gd1 2.400(7) 1_655 ?
O6 C65 1.238(12) . ?
O6 Gd2 2.354(7) 1_556 ?
O11 C30 1.210(12) . ?
O11 Gd1 2.358(6) 1_554 ?
O4 C68 1.264(12) . ?
O10 C30 1.269(13) . ?
O10 Gd2 2.272(7) 1_455 ?
O16 C80 1.267(13) . ?
O9 C42 1.250(12) . ?
O9 Gd2 2.324(7) 2_656 ?
O17 C77 1.269(13) . ?
O17 Gd1 2.488(8) 2_766 ?
O5 C39 1.268(12) . ?
O20 C16 1.198(13) . ?
O12 C27 1.246(13) . ?
O8 C42 1.239(13) . ?
C24 C25 1.374(15) . ?
C24 C23 1.386(14) . ?
C76 C75 1.385(15) . ?
C76 C71 1.397(14) . ?
C37 C36 1.389(14) . ?
C37 C38 1.392(13) . ?
C37 C42 1.496(13) . ?
C65 C63 1.524(13) . ?
C61 C60 1.388(14) . ?
C61 C62 1.394(13) . ?
C61 C68 1.492(13) . ?
C75 C74 1.396(14) . ?
C75 C77 1.485(14) . ?
C25 C26 1.389(14) . ?
C25 C27 1.515(14) . ?
C23 C22 1.389(14) . ?
C23 C30 1.522(13) . ?
C22 C21 1.414(14) . ?
O19 C54 1.207(15) . ?
C26 C21 1.376(14) . ?
C64 C63 1.383(13) . ?
C64 C59 1.419(13) . ?
C39 C33 1.505(13) . ?
C74 C73 1.377(13) . ?
C63 C62 1.368(14) . ?
C71 C72 1.390(14) . ?
C71 C48 1.494(14) . ?
C34 C33 1.381(14) . ?
C34 C35 1.391(13) . ?
C38 C33 1.411(13) . ?
C21 C17 1.479(13) . ?
C59 C60 1.396(14) . ?
C59 C55 1.495(14) . ?
C55 C56 1.400(14) . ?
C55 C58 1.405(14) . ?
C17 C20 1.402(15) . ?
C17 C18 1.405(14) . ?
C56 C57 1.401(14) . ?
C8 C15 1.382(15) . ?
C8 C20 1.391(14) . ?
C8 C16 1.513(15) . ?
C10 C9 1.395(14) . ?
C10 C12 1.418(13) . ?
C10 C35 1.470(14) . ?
C80 C73 1.508(14) . ?
C12 C14 1.370(15) . ?
C13 C11 1.386(14) . ?
C13 C14 1.414(15) . ?
C13 C15 1.464(14) . ?
C36 C35 1.405(14) . ?
C51 C49 1.377(15) . ?
C51 C52 1.406(15) . ?
C51 C53 1.485(15) . ?
C14 C16 1.505(14) . ?
C72 C73 1.390(15) . ?
C58 C46 1.361(15) . ?
C53 C57 1.387(15) . ?
C53 C46 1.395(15) . ?
C15 C19 1.378(15) . ?
C18 C19 1.393(15) . ?
C46 C54 1.504(15) . ?
C77 Gd1 2.880(11) 2_766 ?
C48 C47 1.381(17) . ?
C48 C50 1.398(15) . ?
C54 C52 1.506(14) . ?
C49 C47 1.385(16) . ?
C52 C50 1.358(15) . ?
C11 C9 1.387(14) . ?
N5 C4 1.29(2) . ?
N5 C7 1.48(2) . ?
N5 C6 1.53(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd1 O7 78.2(2) 1_556 1_455 ?
O11 Gd1 O1 82.2(3) 1_556 . ?
O7 Gd1 O1 140.5(2) 1_455 . ?
O11 Gd1 O3 123.4(3) 1_556 . ?
O7 Gd1 O3 146.4(3) 1_455 . ?
O1 Gd1 O3 72.2(3) . . ?
O11 Gd1 O2 136.9(3) 1_556 . ?
O7 Gd1 O2 96.4(2) 1_455 . ?
O1 Gd1 O2 75.4(2) . . ?
O3 Gd1 O2 84.0(2) . . ?
O11 Gd1 O17 97.6(3) 1_556 2_766 ?
O7 Gd1 O17 72.5(2) 1_455 2_766 ?
O1 Gd1 O17 144.6(2) . 2_766 ?
O3 Gd1 O17 78.8(3) . 2_766 ?
O2 Gd1 O17 121.8(2) . 2_766 ?
O11 Gd1 O5 85.8(2) 1_556 . ?
O7 Gd1 O5 72.4(2) 1_455 . ?
O1 Gd1 O5 72.2(2) . . ?
O3 Gd1 O5 129.1(2) . . ?
O2 Gd1 O5 52.5(2) . . ?
O17 Gd1 O5 143.2(3) 2_766 . ?
O11 Gd1 O4 72.8(2) 1_556 . ?
O7 Gd1 O4 128.4(2) 1_455 . ?
O1 Gd1 O4 76.0(2) . . ?
O3 Gd1 O4 52.6(2) . . ?
O2 Gd1 O4 133.5(2) . . ?
O17 Gd1 O4 70.3(3) 2_766 . ?
O5 Gd1 O4 143.7(2) . . ?
O11 Gd1 O18 144.4(3) 1_556 2_766 ?
O7 Gd1 O18 74.9(2) 1_455 2_766 ?
O1 Gd1 O18 133.0(2) . 2_766 ?
O3 Gd1 O18 73.8(3) . 2_766 ?
O2 Gd1 O18 69.7(2) . 2_766 ?
O17 Gd1 O18 52.1(2) 2_766 2_766 ?
O5 Gd1 O18 107.5(2) . 2_766 ?
O4 Gd1 O18 106.9(2) . 2_766 ?
O11 Gd1 C39 112.1(3) 1_556 . ?
O7 Gd1 C39 82.3(3) 1_455 . ?
O1 Gd1 C39 73.8(3) . . ?
O3 Gd1 C39 107.8(3) . . ?
O2 Gd1 C39 26.1(2) . . ?
O17 Gd1 C39 135.9(3) 2_766 . ?
O5 Gd1 C39 26.5(3) . . ?
O4 Gd1 C39 148.2(3) . . ?
O18 Gd1 C39 87.1(3) 2_766 . ?
O11 Gd1 C68 98.6(3) 1_556 . ?
O7 Gd1 C68 142.7(3) 1_455 . ?
O1 Gd1 C68 73.8(3) . . ?
O3 Gd1 C68 26.4(3) . . ?
O2 Gd1 C68 109.5(3) . . ?
O17 Gd1 C68 71.2(3) 2_766 . ?
O5 Gd1 C68 144.8(3) . . ?
O4 Gd1 C68 26.3(3) . . ?
O18 Gd1 C68 89.1(3) 2_766 . ?
C39 Gd1 C68 131.1(3) . . ?
O11 Gd1 C77 122.5(3) 1_556 2_766 ?
O7 Gd1 C77 73.8(3) 1_455 2_766 ?
O1 Gd1 C77 144.5(3) . 2_766 ?
O3 Gd1 C77 72.7(3) . 2_766 ?
O2 Gd1 C77 95.7(3) . 2_766 ?
O17 Gd1 C77 26.1(3) 2_766 2_766 ?
O5 Gd1 C77 129.2(3) . 2_766 ?
O4 Gd1 C77 87.1(3) . 2_766 ?
O18 Gd1 C77 26.2(3) 2_766 2_766 ?
C39 Gd1 C77 112.5(3) . 2_766 ?
C68 Gd1 C77 77.3(3) . 2_766 ?
O10 Gd2 O9 97.0(3) 1_655 2_656 ?
O10 Gd2 O6 78.7(3) 1_655 1_554 ?
O9 Gd2 O6 90.2(3) 2_656 1_554 ?
O10 Gd2 O14 77.7(3) 1_655 . ?
O9 Gd2 O14 72.4(3) 2_656 . ?
O6 Gd2 O14 148.5(3) 1_554 . ?
O10 Gd2 O16 89.5(3) 1_655 . ?
O9 Gd2 O16 164.6(3) 2_656 . ?
O6 Gd2 O16 77.4(3) 1_554 . ?
O14 Gd2 O16 122.7(3) . . ?
O10 Gd2 O13 153.7(3) 1_655 . ?
O9 Gd2 O13 85.3(3) 2_656 . ?
O6 Gd2 O13 127.6(3) 1_554 . ?
O14 Gd2 O13 78.2(3) . . ?
O16 Gd2 O13 95.0(3) . . ?
O10 Gd2 O15 88.4(3) 1_655 . ?
O9 Gd2 O15 140.6(2) 2_656 . ?
O6 Gd2 O15 129.1(2) 1_554 . ?
O14 Gd2 O15 70.7(2) . . ?
O16 Gd2 O15 53.2(2) . . ?
O13 Gd2 O15 74.0(2) . . ?
O10 Gd2 O12 153.5(3) 1_655 . ?
O9 Gd2 O12 77.1(3) 2_656 . ?
O6 Gd2 O12 75.5(3) 1_554 . ?
O14 Gd2 O12 123.4(3) . . ?
O16 Gd2 O12 90.9(3) . . ?
O13 Gd2 O12 52.5(3) . . ?
O15 Gd2 O12 112.8(3) . . ?
O10 Gd2 C27 173.0(3) 1_655 . ?
O9 Gd2 C27 76.0(3) 2_656 . ?
O6 Gd2 C27 101.9(3) 1_554 . ?
O14 Gd2 C27 99.2(3) . . ?
O16 Gd2 C27 97.5(3) . . ?
O13 Gd2 C27 26.8(3) . . ?
O15 Gd2 C27 96.5(3) . . ?
O12 Gd2 C27 26.3(3) . . ?
O10 Gd2 C80 87.0(3) 1_655 . ?
O9 Gd2 C80 166.8(3) 2_656 . ?
O6 Gd2 C80 103.0(3) 1_554 . ?
O14 Gd2 C80 96.3(3) . . ?
O16 Gd2 C80 26.7(3) . . ?
O13 Gd2 C80 85.6(3) . . ?
O15 Gd2 C80 26.6(3) . . ?
O12 Gd2 C80 104.7(3) . . ?
C27 Gd2 C80 99.6(3) . . ?
C4 O14 Gd2 127.1(9) . . ?
C39 O2 Gd1 92.8(6) . . ?
C80 O15 Gd2 91.4(6) . . ?
C77 O18 Gd1 93.1(6) . 2_766 ?
C27 O13 Gd2 93.2(6) . . ?
C68 O3 Gd1 94.3(6) . . ?
C65 O7 Gd1 137.3(6) . 1_655 ?
C65 O6 Gd2 154.0(7) . 1_556 ?
C30 O11 Gd1 153.7(7) . 1_554 ?
C68 O4 Gd1 91.9(6) . . ?
C30 O10 Gd2 154.2(8) . 1_455 ?
C80 O16 Gd2 93.5(6) . . ?
C42 O9 Gd2 151.8(8) . 2_656 ?
C77 O17 Gd1 94.5(6) . 2_766 ?
C39 O5 Gd1 91.6(6) . . ?
C27 O12 Gd2 91.2(7) . . ?
C25 C24 C23 118.1(9) . . ?
C75 C76 C71 121.4(10) . . ?
C36 C37 C38 120.3(9) . . ?
C36 C37 C42 118.2(8) . . ?
C38 C37 C42 121.4(9) . . ?
O6 C65 O7 124.9(9) . . ?
O6 C65 C63 115.7(8) . . ?
O7 C65 C63 119.1(8) . . ?
C60 C61 C62 119.9(9) . . ?
C60 C61 C68 118.6(9) . . ?
C62 C61 C68 121.4(9) . . ?
C76 C75 C74 119.5(10) . . ?
C76 C75 C77 120.5(9) . . ?
C74 C75 C77 120.0(10) . . ?
C24 C25 C26 121.7(9) . . ?
C24 C25 C27 119.4(9) . . ?
C26 C25 C27 118.7(9) . . ?
C24 C23 C22 120.7(9) . . ?
C24 C23 C30 119.9(9) . . ?
C22 C23 C30 119.3(9) . . ?
C23 C22 C21 121.1(9) . . ?
C21 C26 C25 121.3(9) . . ?
C63 C64 C59 119.4(8) . . ?
O2 C39 O5 122.5(9) . . ?
O2 C39 C33 117.9(9) . . ?
O5 C39 C33 119.5(8) . . ?
O2 C39 Gd1 61.1(5) . . ?
O5 C39 Gd1 61.9(5) . . ?
C33 C39 Gd1 169.2(7) . . ?
C73 C74 C75 119.7(10) . . ?
C62 C63 C64 122.2(9) . . ?
C62 C63 C65 119.5(8) . . ?
C64 C63 C65 118.2(8) . . ?
O8 C42 O9 119.4(9) . . ?
O8 C42 C37 123.6(9) . . ?
O9 C42 C37 116.9(9) . . ?
C72 C71 C76 118.0(10) . . ?
C72 C71 C48 120.8(9) . . ?
C76 C71 C48 121.1(9) . . ?
O12 C27 O13 120.3(10) . . ?
O12 C27 C25 120.5(9) . . ?
O13 C27 C25 119.1(9) . . ?
O12 C27 Gd2 62.5(6) . . ?
O13 C27 Gd2 60.0(5) . . ?
C25 C27 Gd2 161.2(7) . . ?
C33 C34 C35 123.5(9) . . ?
C37 C38 C33 119.0(9) . . ?
C34 C33 C38 119.0(9) . . ?
C34 C33 C39 119.9(8) . . ?
C38 C33 C39 120.8(8) . . ?
O4 C68 O3 120.8(9) . . ?
O4 C68 C61 119.2(9) . . ?
O3 C68 C61 120.0(9) . . ?
O4 C68 Gd1 61.8(5) . . ?
O3 C68 Gd1 59.3(5) . . ?
C61 C68 Gd1 174.5(8) . . ?
C26 C21 C22 117.0(9) . . ?
C26 C21 C17 122.7(9) . . ?
C22 C21 C17 120.0(9) . . ?
C63 C62 C61 119.2(9) . . ?
C60 C59 C64 118.0(9) . . ?
C60 C59 C55 120.7(9) . . ?
C64 C59 C55 121.3(9) . . ?
O11 C30 O10 126.1(10) . . ?
O11 C30 C23 117.8(9) . . ?
O10 C30 C23 116.0(9) . . ?
C56 C55 C58 117.0(10) . . ?
C56 C55 C59 122.5(9) . . ?
C58 C55 C59 120.4(9) . . ?
C61 C60 C59 121.4(9) . . ?
C20 C17 C18 117.7(9) . . ?
C20 C17 C21 121.7(9) . . ?
C18 C17 C21 120.5(9) . . ?
C55 C56 C57 123.1(10) . . ?
C15 C8 C20 121.8(10) . . ?
C15 C8 C16 109.1(9) . . ?
C20 C8 C16 129.1(10) . . ?
C9 C10 C12 117.1(9) . . ?
C9 C10 C35 121.3(9) . . ?
C12 C10 C35 121.6(9) . . ?
O15 C80 O16 121.4(9) . . ?
O15 C80 C73 119.1(9) . . ?
O16 C80 C73 119.5(9) . . ?
O15 C80 Gd2 62.1(5) . . ?
O16 C80 Gd2 59.7(5) . . ?
C73 C80 Gd2 172.2(8) . . ?
C14 C12 C10 119.9(9) . . ?
C11 C13 C14 118.5(9) . . ?
C11 C13 C15 132.5(10) . . ?
C14 C13 C15 109.0(9) . . ?
C37 C36 C35 121.8(9) . . ?
C8 C20 C17 119.4(9) . . ?
C49 C51 C52 118.6(10) . . ?
C49 C51 C53 132.4(10) . . ?
C52 C51 C53 108.8(9) . . ?
C34 C35 C36 116.3(9) . . ?
C34 C35 C10 123.1(9) . . ?
C36 C35 C10 120.6(9) . . ?
C12 C14 C13 122.0(9) . . ?
C12 C14 C16 129.9(10) . . ?
C13 C14 C16 108.1(9) . . ?
C73 C72 C71 120.9(9) . . ?
C46 C58 C55 119.5(10) . . ?
C57 C53 C46 118.5(10) . . ?
C57 C53 C51 132.7(10) . . ?
C46 C53 C51 108.8(9) . . ?
C19 C15 C8 119.9(10) . . ?
C19 C15 C13 130.7(10) . . ?
C8 C15 C13 109.4(9) . . ?
C19 C18 C17 122.3(10) . . ?
C74 C73 C72 120.4(10) . . ?
C74 C73 C80 119.5(9) . . ?
C72 C73 C80 120.1(9) . . ?
C15 C19 C18 118.8(10) . . ?
C58 C46 C53 123.4(10) . . ?
C58 C46 C54 127.8(10) . . ?
C53 C46 C54 108.8(9) . . ?
O17 C77 O18 119.6(10) . . ?
O17 C77 C75 120.7(10) . . ?
O18 C77 C75 119.6(9) . . ?
O17 C77 Gd1 59.4(6) . 2_766 ?
O18 C77 Gd1 60.7(5) . 2_766 ?
C75 C77 Gd1 170.2(8) . 2_766 ?
C47 C48 C50 118.9(10) . . ?
C47 C48 C71 121.9(10) . . ?
C50 C48 C71 119.1(10) . . ?
C53 C57 C56 118.2(10) . . ?
O19 C54 C46 128.1(10) . . ?
O19 C54 C52 126.7(11) . . ?
C46 C54 C52 105.0(9) . . ?
C51 C49 C47 119.3(10) . . ?
C48 C47 C49 121.9(10) . . ?
C50 C52 C51 122.1(10) . . ?
C50 C52 C54 129.6(10) . . ?
C51 C52 C54 108.2(9) . . ?
C13 C11 C9 119.3(9) . . ?
C52 C50 C48 119.1(10) . . ?
O20 C16 C14 128.1(10) . . ?
O20 C16 C8 127.6(10) . . ?
C14 C16 C8 104.3(9) . . ?
C11 C9 C10 123.1(10) . . ?
C4 N5 C7 122.1(16) . . ?
C4 N5 C6 124.1(17) . . ?
C7 N5 C6 113.8(15) . . ?
N5 C4 O14 122.6(15) . . ?

_refine_diff_density_max         4.714
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.236

_shelxl_version_number           2014-3



