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

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

data_y
_database_code_depnum_ccdc_archive 'CCDC 1419908'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Eu2 N3 O21'
_chemical_formula_weight         955.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.6250(3)
_cell_length_b                   13.5168(4)
_cell_length_c                   23.6869(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1740(10)
_cell_angle_gamma                90.00
_cell_volume                     2873.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    4.426
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23464
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.38
_reflns_number_total             7179
_reflns_number_gt                6712
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0184P)²+2.6500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7179
_refine_ls_number_parameters     468
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0401
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2349(2) 0.47018(15) 0.49073(10) 0.0166(4) Uani 1 1 d . . .
H1 H 0.1442 0.4629 0.4589 0.020 Uiso 1 1 calc R . .
C2 C 0.4954(2) 0.49423(14) 0.58611(9) 0.0134(4) Uani 1 1 d . . .
C3 C 0.1413(2) 0.62783(15) 0.52307(10) 0.0170(4) Uani 1 1 d . . .
C4 C 0.7693(2) 0.42657(15) 0.86520(10) 0.0162(4) Uani 1 1 d . . .
C5 C 0.6364(2) 0.51825(15) 0.63845(9) 0.0142(4) Uani 1 1 d . . .
C6 C 1.7059(2) 0.79097(14) 0.75998(10) 0.0150(4) Uani 1 1 d . . .
C7 C 1.3067(2) 0.57097(14) 0.74137(10) 0.0155(4) Uani 1 1 d . . .
C8 C 0.7777(2) 0.38021(16) 0.80880(10) 0.0172(4) Uani 1 1 d . . .
C9 C 0.3502(2) 0.40251(14) 0.49882(9) 0.0140(4) Uani 1 1 d . . .
C10 C 1.4359(2) 0.62700(14) 0.78593(9) 0.0143(4) Uani 1 1 d . . .
C11 C 0.8451(3) 0.54586(15) 0.94457(11) 0.0205(4) Uani 1 1 d . . .
C12 C 0.8485(2) 0.51085(16) 0.88980(11) 0.0205(4) Uani 1 1 d . . .
H12 H 0.9032 0.5437 0.8702 0.025 Uiso 1 1 calc R . .
C13 C 0.6814(2) 0.41152(15) 0.94233(10) 0.0164(4) Uani 1 1 d . . .
C14 C 0.4832(2) 0.41402(15) 0.54807(9) 0.0150(4) Uani 1 1 d . . .
H14 H 0.5612 0.3694 0.5552 0.018 Uiso 1 1 calc R . .
C15 C 1.6283(2) 0.73360(15) 0.79493(9) 0.0145(4) Uani 1 1 d . . .
C16 C 1.6657(2) 0.74212(16) 0.85678(10) 0.0179(4) Uani 1 1 d . . .
H23 H 1.7458 0.7810 0.8799 0.021 Uiso 1 1 calc R . .
C17 C 1.5794(2) 0.69048(15) 0.88360(10) 0.0165(4) Uani 1 1 d . . .
C18 C 0.5890(2) 0.35029(16) 0.96866(10) 0.0189(4) Uani 1 1 d . . .
C19 C 0.7581(3) 0.49475(16) 0.97136(10) 0.0206(4) Uani 1 1 d . . .
H19 H 0.7520 0.5162 1.0077 0.025 Uiso 1 1 calc R . .
C20 C 1.4625(2) 0.63041(15) 0.84705(10) 0.0174(4) Uani 1 1 d . . .
H20 H 1.4047 0.5940 0.8636 0.021 Uiso 1 1 calc R . .
C21 C 0.2578(2) 0.54765(15) 0.53066(9) 0.0147(4) Uani 1 1 d . . .
Eu1 Eu 0.991580(10) 0.438666(7) 0.724113(4) 0.01019(3) Uani 1 1 d . . .
Eu2 Eu 1.412813(10) 0.704336(7) 0.647975(4) 0.01187(3) Uani 1 1 d . . .
H24 H 1.104(4) 0.349(2) 0.8482(15) 0.038(9) Uiso 1 1 d . . .
H3 H 1.203(4) 0.358(3) 0.8291(17) 0.047(11) Uiso 1 1 d . . .
H25 H 1.115(4) 0.506(2) 0.6412(15) 0.039(9) Uiso 1 1 d . . .
H26 H 1.017(4) 0.442(3) 0.6027(18) 0.050(11) Uiso 1 1 d . . .
H15 H 0.005(4) 0.261(3) 0.9273(16) 0.046(10) Uiso 1 1 d . . .
H16 H 0.143(4) 0.258(3) 0.9363(16) 0.044(10) Uiso 1 1 d . . .
H18 H 0.840(4) 0.622(3) 0.7129(17) 0.052(10) Uiso 1 1 d . . .
H28 H 0.978(4) 0.657(3) 0.7424(16) 0.042(9) Uiso 1 1 d . . .
H21 H 0.214(4) 0.677(5) 0.923(2) 0.15(3) Uiso 1 1 d D . .
H22 H 0.085(5) 0.733(3) 0.916(2) 0.089(17) Uiso 1 1 d D . .
N1 N 1.51625(19) 0.67753(12) 0.75987(8) 0.0140(3) Uani 1 1 d . . .
N2 N 0.38548(19) 0.56044(12) 0.57787(8) 0.0139(3) Uani 1 1 d . . .
N3 N 0.68639(19) 0.37660(13) 0.89042(8) 0.0153(3) Uani 1 1 d . . .
O1 O 1.21933(17) 0.52844(12) 0.76138(7) 0.0208(3) Uani 1 1 d . . .
O2 O 1.61304(19) 0.70054(12) 0.94292(7) 0.0227(3) Uani 1 1 d . . .
H2 H 1.5555 0.6672 0.9535 0.034 Uiso 1 1 calc R . .
O3 O 0.63408(16) 0.59674(11) 0.66719(7) 0.0201(3) Uani 1 1 d . . .
O4 O 0.9258(2) 0.62624(12) 0.96793(8) 0.0289(4) Uani 1 1 d . . .
H4 H 0.9162 0.6406 0.9999 0.043 Uiso 1 1 calc R . .
O5 O 1.63498(17) 0.80048(11) 0.70391(7) 0.0200(3) Uani 1 1 d . . .
O6 O 0.32466(16) 0.33236(11) 0.45629(7) 0.0181(3) Uani 1 1 d . . .
H6 H 0.3990 0.2976 0.4638 0.027 Uiso 1 1 calc R . .
O7 O 0.52809(18) 0.27422(11) 0.93886(7) 0.0220(3) Uani 1 1 d . . .
O8 O 0.5812(2) 0.37692(14) 1.01771(8) 0.0349(4) Uani 1 1 d . . .
O9 O 0.72760(19) 0.29379(12) 0.79645(8) 0.0247(4) Uani 1 1 d . . .
O10 O 0.83565(19) 0.43062(12) 0.77920(8) 0.0247(4) Uani 1 1 d . . .
O11 O 1.1332(2) 0.37678(16) 0.82594(9) 0.0330(4) Uani 1 1 d . . .
O12 O 0.9306(2) 0.60902(13) 0.72931(11) 0.0358(5) Uani 1 1 d . . .
O13 O 0.74537(16) 0.46092(11) 0.64899(7) 0.0194(3) Uani 1 1 d . . .
O14 O 0.88317(19) 0.26969(12) 0.70903(9) 0.0281(4) Uani 1 1 d D . .
H27 H 0.9156 0.2381 0.6869 0.042 Uiso 1 1 calc R . .
O15 O 1.03309(19) 0.47822(13) 0.63117(8) 0.0211(3) Uani 1 1 d . . .
O16 O 1.29618(18) 0.57386(12) 0.68677(7) 0.0222(3) Uani 1 1 d . . .
O17 O 1.83236(17) 0.82424(12) 0.78870(7) 0.0219(3) Uani 1 1 d . . .
O18 O 0.03212(18) 0.63227(13) 0.47556(8) 0.0301(4) Uani 1 1 d . . .
O19 O 0.16945(17) 0.68653(11) 0.56813(7) 0.0207(3) Uani 1 1 d . . .
O20 O 0.0738(2) 0.29233(13) 0.92778(9) 0.0273(4) Uani 1 1 d . . .
O21 O 0.1334(4) 0.7015(3) 0.89866(16) 0.0930(12) Uani 1 1 d D . .
H29 H 0.809(3) 0.271(3) 0.7172(18) 0.067(13) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C21 1.374(3) . ?
C1 C9 1.397(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.345(2) . ?
C2 C14 1.387(3) . ?
C2 C5 1.506(3) . ?
C3 O18 1.233(3) . ?
C3 O19 1.278(3) . ?
C3 C21 1.523(3) . ?
C4 N3 1.340(2) . ?
C4 C12 1.377(3) . ?
C4 C8 1.504(3) . ?
C5 O13 1.254(2) . ?
C5 O3 1.265(2) . ?
C6 O17 1.244(3) . ?
C6 O5 1.261(3) . ?
C6 C15 1.514(3) . ?
C7 O1 1.245(2) . ?
C7 O16 1.261(3) . ?
C7 C10 1.512(3) . ?
C8 O10 1.245(2) . ?
C8 O9 1.257(3) . ?
C9 O6 1.340(2) . ?
C9 C14 1.395(3) . ?
C10 N1 1.338(2) . ?
C10 C20 1.377(3) . ?
C11 O4 1.334(3) . ?
C11 C12 1.393(3) . ?
C11 C19 1.402(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.334(3) . ?
C13 C19 1.384(3) . ?
C13 C18 1.505(3) . ?
C14 H14 0.9300 . ?
C15 N1 1.334(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.401(3) . ?
C16 H23 0.9300 . ?
C17 O2 1.330(3) . ?
C17 C20 1.404(3) . ?
C18 O8 1.244(3) . ?
C18 O7 1.265(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.341(3) . ?
Eu1 O10 2.3198(14) . ?
Eu1 O1 2.3789(15) . ?
Eu1 O12 2.3903(18) . ?
Eu1 O17 2.3932(14) 2_846 ?
Eu1 O13 2.4137(15) . ?
Eu1 O15 2.4346(16) . ?
Eu1 O11 2.4495(19) . ?
Eu1 O14 2.4827(16) . ?
Eu1 H3 2.81(4) . ?
Eu1 H25 2.79(3) . ?
Eu2 O19 2.4333(16) 1_655 ?
Eu2 O16 2.4414(15) . ?
Eu2 O5 2.4434(15) . ?
Eu2 O3 2.4815(15) 1_655 ?
Eu2 N1 2.4982(17) . ?
Eu2 O7 2.5084(15) 2_756 ?
Eu2 N2 2.5089(17) 1_655 ?
Eu2 O9 2.5113(15) 2_756 ?
Eu2 N3 2.5560(17) 2_756 ?
N2 Eu2 2.5089(17) 1_455 ?
N3 Eu2 2.5560(17) 2_746 ?
O2 H2 0.8200 . ?
O3 Eu2 2.4815(15) 1_455 ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O7 Eu2 2.5084(15) 2_746 ?
O9 Eu2 2.5113(15) 2_746 ?
O11 H24 0.77(3) . ?
O11 H3 0.70(4) . ?
O12 H18 0.84(4) . ?
O12 H28 0.79(4) . ?
O14 H27 0.8200 . ?
O14 H29 0.802(18) . ?
O15 H25 0.82(3) . ?
O15 H26 0.80(4) . ?
O17 Eu1 2.3932(14) 2_856 ?
O19 Eu2 2.4333(15) 1_455 ?
O20 H15 0.78(4) . ?
O20 H16 0.78(4) . ?
O21 H21 0.85(2) . ?
O21 H22 0.839(19) . ?

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
C21 C1 C9 118.82(19) . . ?
C21 C1 H1 120.6 . . ?
C9 C1 H1 120.6 . . ?
N2 C2 C14 123.23(19) . . ?
N2 C2 C5 113.81(17) . . ?
C14 C2 C5 122.88(18) . . ?
O18 C3 O19 125.86(19) . . ?
O18 C3 C21 119.41(19) . . ?
O19 C3 C21 114.72(18) . . ?
N3 C4 C12 123.79(19) . . ?
N3 C4 C8 114.68(18) . . ?
C12 C4 C8 121.44(18) . . ?
O13 C5 O3 125.9(2) . . ?
O13 C5 C2 118.08(18) . . ?
O3 C5 C2 115.97(17) . . ?
O17 C6 O5 126.10(19) . . ?
O17 C6 C15 117.68(19) . . ?
O5 C6 C15 116.22(18) . . ?
O1 C7 O16 126.1(2) . . ?
O1 C7 C10 117.65(19) . . ?
O16 C7 C10 116.19(17) . . ?
O10 C8 O9 126.1(2) . . ?
O10 C8 C4 116.80(19) . . ?
O9 C8 C4 117.07(18) . . ?
O6 C9 C14 124.87(18) . . ?
O6 C9 C1 116.04(19) . . ?
C14 C9 C1 119.05(18) . . ?
N1 C10 C20 123.32(19) . . ?
N1 C10 C7 113.61(17) . . ?
C20 C10 C7 122.96(18) . . ?
O4 C11 C12 117.2(2) . . ?
O4 C11 C19 124.6(2) . . ?
C12 C11 C19 118.3(2) . . ?
C4 C12 C11 118.64(19) . . ?
C4 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N3 C13 C19 123.72(19) . . ?
N3 C13 C18 114.25(18) . . ?
C19 C13 C18 121.99(19) . . ?
C2 C14 C9 117.86(18) . . ?
C2 C14 H14 121.1 . . ?
C9 C14 H14 121.1 . . ?
N1 C15 C16 123.35(18) . . ?
N1 C15 C6 113.46(17) . . ?
C16 C15 C6 123.12(18) . . ?
C15 C16 C17 118.00(19) . . ?
C15 C16 H23 121.0 . . ?
C17 C16 H23 121.0 . . ?
O2 C17 C16 118.04(19) . . ?
O2 C17 C20 123.07(18) . . ?
C16 C17 C20 118.88(19) . . ?
O8 C18 O7 125.7(2) . . ?
O8 C18 C13 118.1(2) . . ?
O7 C18 C13 116.10(18) . . ?
C13 C19 C11 118.3(2) . . ?
C13 C19 H19 120.9 . . ?
C11 C19 H19 120.9 . . ?
C10 C20 C17 118.08(18) . . ?
C10 C20 H20 121.0 . . ?
C17 C20 H20 121.0 . . ?
N2 C21 C1 122.91(18) . . ?
N2 C21 C3 114.88(17) . . ?
C1 C21 C3 122.17(19) . . ?
O10 Eu1 O1 120.79(6) . . ?
O10 Eu1 O12 78.20(7) . . ?
O1 Eu1 O12 72.53(6) . . ?
O10 Eu1 O17 132.27(6) . 2_846 ?
O1 Eu1 O17 77.11(6) . 2_846 ?
O12 Eu1 O17 145.82(7) . 2_846 ?
O10 Eu1 O13 76.00(6) . . ?
O1 Eu1 O13 137.54(5) . . ?
O12 Eu1 O13 73.98(6) . . ?
O17 Eu1 O13 122.59(5) 2_846 . ?
O10 Eu1 O15 150.42(6) . . ?
O1 Eu1 O15 78.07(6) . . ?
O12 Eu1 O15 87.62(7) . . ?
O17 Eu1 O15 70.87(6) 2_846 . ?
O13 Eu1 O15 75.17(5) . . ?
O10 Eu1 O11 70.91(7) . . ?
O1 Eu1 O11 72.45(7) . . ?
O12 Eu1 O11 109.75(8) . . ?
O17 Eu1 O11 74.73(6) 2_846 . ?
O13 Eu1 O11 144.82(6) . . ?
O15 Eu1 O11 138.65(6) . . ?
O10 Eu1 O14 73.39(6) . . ?
O1 Eu1 O14 143.68(6) . . ?
O12 Eu1 O14 142.70(6) . . ?
O17 Eu1 O14 70.56(6) 2_846 . ?
O13 Eu1 O14 76.05(6) . . ?
O15 Eu1 O14 105.64(6) . . ?
O11 Eu1 O14 83.28(7) . . ?
O10 Eu1 H3 83.8(8) . . ?
O1 Eu1 H3 66.1(8) . . ?
O12 Eu1 H3 116.3(7) . . ?
O17 Eu1 H3 62.6(8) 2_846 . ?
O13 Eu1 H3 155.1(8) . . ?
O15 Eu1 H3 125.7(8) . . ?
O11 Eu1 H3 13.2(7) . . ?
O14 Eu1 H3 84.3(7) . . ?
O10 Eu1 H25 159.7(7) . . ?
O1 Eu1 H25 61.7(7) . . ?
O12 Eu1 H25 84.1(7) . . ?
O17 Eu1 H25 67.7(7) 2_846 . ?
O13 Eu1 H25 89.7(7) . . ?
O15 Eu1 H25 16.4(7) . . ?
O11 Eu1 H25 125.3(7) . . ?
O14 Eu1 H25 117.5(7) . . ?
H3 Eu1 H25 113.3(10) . . ?
O19 Eu2 O16 77.10(6) 1_655 . ?
O19 Eu2 O5 151.92(5) 1_655 . ?
O16 Eu2 O5 127.70(5) . . ?
O19 Eu2 O3 127.30(5) 1_655 1_655 ?
O16 Eu2 O3 89.34(5) . 1_655 ?
O5 Eu2 O3 71.78(5) . 1_655 ?
O19 Eu2 N1 135.49(5) 1_655 . ?
O16 Eu2 N1 63.71(5) . . ?
O5 Eu2 N1 64.31(5) . . ?
O3 Eu2 N1 74.55(5) 1_655 . ?
O19 Eu2 O7 80.77(6) 1_655 2_756 ?
O16 Eu2 O7 148.43(5) . 2_756 ?
O5 Eu2 O7 80.28(5) . 2_756 ?
O3 Eu2 O7 86.41(5) 1_655 2_756 ?
N1 Eu2 O7 143.43(6) . 2_756 ?
O19 Eu2 N2 64.38(5) 1_655 1_655 ?
O16 Eu2 N2 74.73(5) . 1_655 ?
O5 Eu2 N2 129.29(5) . 1_655 ?
O3 Eu2 N2 62.93(5) 1_655 1_655 ?
N1 Eu2 N2 119.75(5) . 1_655 ?
O7 Eu2 N2 75.51(5) 2_756 1_655 ?
O19 Eu2 O9 84.60(5) 1_655 2_756 ?
O16 Eu2 O9 75.10(5) . 2_756 ?
O5 Eu2 O9 89.48(6) . 2_756 ?
O3 Eu2 O9 140.78(5) 1_655 2_756 ?
N1 Eu2 O9 66.26(6) . 2_756 ?
O7 Eu2 O9 124.95(5) 2_756 2_756 ?
N2 Eu2 O9 140.59(6) 1_655 2_756 ?
O19 Eu2 N3 71.49(5) 1_655 2_756 ?
O16 Eu2 N3 128.94(5) . 2_756 ?
O5 Eu2 N3 81.36(6) . 2_756 ?
O3 Eu2 N3 141.70(5) 1_655 2_756 ?
N1 Eu2 N3 117.65(6) . 2_756 ?
O7 Eu2 N3 62.06(5) 2_756 2_756 ?
N2 Eu2 N3 122.30(6) 1_655 2_756 ?
O9 Eu2 N3 62.96(5) 2_756 2_756 ?
C15 N1 C10 118.34(18) . . ?
C15 N1 Eu2 120.05(13) . . ?
C10 N1 Eu2 119.23(13) . . ?
C21 N2 C2 118.11(17) . . ?
C21 N2 Eu2 119.83(12) . 1_455 ?
C2 N2 Eu2 122.05(13) . 1_455 ?
C13 N3 C4 117.28(18) . . ?
C13 N3 Eu2 121.13(13) . 2_746 ?
C4 N3 Eu2 120.45(13) . 2_746 ?
C7 O1 Eu1 138.84(14) . . ?
C17 O2 H2 109.5 . . ?
C5 O3 Eu2 125.01(13) . 1_455 ?
C11 O4 H4 109.5 . . ?
C6 O5 Eu2 123.46(12) . . ?
C9 O6 H6 109.5 . . ?
C18 O7 Eu2 124.54(13) . 2_746 ?
C8 O9 Eu2 123.98(13) . 2_746 ?
C8 O10 Eu1 148.77(15) . . ?
Eu1 O11 H24 129(2) . . ?
Eu1 O11 H3 114(3) . . ?
H24 O11 H3 109(4) . . ?
Eu1 O12 H18 115(2) . . ?
Eu1 O12 H28 134(2) . . ?
H18 O12 H28 111(3) . . ?
C5 O13 Eu1 138.71(14) . . ?
Eu1 O14 H27 109.5 . . ?
Eu1 O14 H29 108(3) . . ?
H27 O14 H29 137.9 . . ?
Eu1 O15 H25 107(2) . . ?
Eu1 O15 H26 126(3) . . ?
H25 O15 H26 113(3) . . ?
C7 O16 Eu2 122.07(13) . . ?
C6 O17 Eu1 139.62(14) . 2_856 ?
C3 O19 Eu2 124.38(13) . 1_455 ?
H15 O20 H16 109(4) . . ?
H21 O21 H22 113(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H29 O9 0.802(18) 2.30(3) 2.979(2) 143(4) .
O14 H27 O21 0.82 1.97 2.662(4) 141.6 2_646
O6 H6 O7 0.82 1.83 2.581(2) 150.7 4_565
O4 H4 O20 0.82 1.91 2.703(3) 163.0 3_667
O2 H2 O8 0.82 1.79 2.593(2) 166.0 3_767
O21 H22 O18 0.839(19) 2.47(3) 3.256(5) 157(5) 4_576
O21 H21 O8 0.85(2) 2.10(2) 2.943(4) 177(7) 3_667
O12 H28 O14 0.79(4) 2.08(4) 2.858(3) 170(4) 2_756
O12 H18 O3 0.84(4) 1.91(4) 2.703(2) 156(3) .
O20 H16 O6 0.78(4) 2.04(4) 2.820(2) 179(4) 4_566
O20 H15 O19 0.78(4) 2.00(4) 2.774(2) 175(4) 2_546
O15 H26 O18 0.80(4) 2.01(4) 2.805(2) 172(4) 3_666
O15 H25 O16 0.82(3) 1.92(4) 2.722(2) 163(3) .
O11 H3 O5 0.70(4) 2.13(4) 2.772(2) 154(4) 2_846
O11 H24 O20 0.77(3) 2.15(4) 2.906(3) 165(3) 1_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1419909'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 N3 O21 Tb2'
_chemical_formula_weight         969.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.5570(19)
_cell_length_b                   13.361(3)
_cell_length_c                   23.414(6)
_cell_angle_alpha                90.16(3)
_cell_angle_beta                 111.68(3)
_cell_angle_gamma                89.29(3)
_cell_volume                     2778.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_T_max  0.6267
_exptl_absorpt_process_details   SADABS,1997

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15435
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.15
_reflns_number_total             4908
_reflns_number_gt                4355
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+2.6010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4908
_refine_ls_number_parameters     472
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H18 H 0.160(3) -0.125(5) 0.281(3) 0.07(2) Uiso 1 1 d D . .
O8 O -0.7814(4) 0.4715(2) 0.26113(16) 0.0223(7) Uani 1 1 d . . .
C12 C -0.6943(5) 0.4289(3) 0.2409(2) 0.0151(10) Uani 1 1 d . . .
C1 C 0.6492(5) 0.0963(3) 0.5008(2) 0.0139(9) Uani 1 1 d . . .
C2 C 0.5161(5) 0.0850(3) 0.4513(2) 0.0146(9) Uani 1 1 d . . .
H14 H 0.4368 0.1303 0.4443 0.018 Uiso 1 1 calc R . .
C3 C 0.5034(5) 0.0052(3) 0.4128(2) 0.0151(9) Uani 1 1 d . . .
C4 C -0.5649(5) 0.3729(3) 0.2857(2) 0.0150(9) Uani 1 1 d . . .
C5 C -0.3719(5) 0.2652(3) 0.2944(2) 0.0150(9) Uani 1 1 d . . .
C6 C 0.2212(5) 0.1213(3) 0.1912(2) 0.0182(10) Uani 1 1 d . . .
C7 C 0.3629(5) -0.0189(3) 0.3604(2) 0.0147(9) Uani 1 1 d . . .
C8 C 0.2303(5) 0.0744(3) 0.1353(2) 0.0156(9) Uani 1 1 d . . .
C9 C -0.2962(5) 0.2077(3) 0.2591(2) 0.0157(10) Uani 1 1 d . . .
C10 C 0.7419(5) -0.0482(3) 0.4687(2) 0.0144(9) Uani 1 1 d . . .
C11 C 0.3199(5) 0.0892(3) 0.0586(2) 0.0166(10) Uani 1 1 d . . .
C13 C 0.7658(5) 0.0291(3) 0.5090(2) 0.0174(10) Uani 1 1 d . . .
H13 H 0.8580 0.0363 0.5411 0.021 Uiso 1 1 calc R . .
C14 C 0.8587(5) -0.1292(3) 0.4764(2) 0.0157(9) Uani 1 1 d . . .
C15 C 0.1550(5) -0.0450(3) 0.0556(2) 0.0212(11) Uani 1 1 d . . .
C16 C -0.3339(5) 0.2565(3) 0.3563(2) 0.0188(10) Uani 1 1 d . . .
H16 H -0.2524 0.2169 0.3799 0.023 Uiso 1 1 calc R . .
C17 C -0.5371(5) 0.3686(3) 0.3468(2) 0.0181(10) Uani 1 1 d . . .
H17 H -0.5956 0.4055 0.3637 0.022 Uiso 1 1 calc R . .
C18 C -0.4207(5) 0.3086(3) 0.3833(2) 0.0176(10) Uani 1 1 d . . .
C19 C 0.1522(5) -0.0102(3) 0.1104(2) 0.0197(10) Uani 1 1 d . . .
H19 H 0.0982 -0.0435 0.1303 0.024 Uiso 1 1 calc R . .
C20 C 0.4124(5) 0.1514(3) 0.0321(2) 0.0183(10) Uani 1 1 d . . .
C21 C 0.2429(5) 0.0053(3) 0.0293(2) 0.0203(10) Uani 1 1 d . . .
H21 H 0.2499 -0.0171 -0.0072 0.024 Uiso 1 1 calc R . .
N1 N -0.4852(4) 0.3222(3) 0.25944(18) 0.0149(8) Uani 1 1 d . . .
N2 N 0.6143(4) -0.0613(3) 0.42105(18) 0.0145(8) Uani 1 1 d . . .
N3 N 0.3151(4) 0.1249(3) 0.11064(18) 0.0163(8) Uani 1 1 d . . .
O1 O 0.2532(3) 0.0388(2) 0.34953(15) 0.0179(7) Uani 1 1 d . . .
O2 O 0.0678(4) -0.1074(3) 0.2687(2) 0.0356(10) Uani 1 1 d D . .
O3 O 0.3659(3) -0.0978(2) 0.33172(15) 0.0188(7) Uani 1 1 d . . .
O4 O 0.8303(3) -0.1877(2) 0.43107(16) 0.0208(7) Uani 1 1 d . . .
O5 O -0.7044(4) 0.4260(2) 0.18653(15) 0.0210(7) Uani 1 1 d . . .
O6 O -0.0312(4) 0.0225(3) 0.36790(16) 0.0208(7) Uani 1 1 d D . .
O7 O -0.3680(4) 0.1988(2) 0.20316(15) 0.0190(7) Uani 1 1 d . . .
O9 O -0.3851(4) 0.2981(2) 0.44323(16) 0.0241(8) Uani 1 1 d . . .
H15 H -0.4422 0.3325 0.4542 0.036 Uiso 1 1 calc R . .
O10 O 0.1625(4) 0.0711(2) 0.22070(17) 0.0246(8) Uani 1 1 d . . .
O11 O -0.1682(4) 0.1744(2) 0.28776(15) 0.0209(7) Uani 1 1 d . . .
O12 O 0.1145(4) 0.2289(3) 0.2917(2) 0.0268(8) Uani 1 1 d D . .
O13 O 0.6754(3) 0.1664(2) 0.54426(15) 0.0190(7) Uani 1 1 d . . .
H13A H 0.6000 0.2017 0.5370 0.028 Uiso 1 1 calc R . .
O14 O 0.4718(4) 0.2278(2) 0.06232(16) 0.0215(7) Uani 1 1 d . . .
O15 O -0.1350(4) 0.1213(3) 0.17384(18) 0.0308(9) Uani 1 1 d D . .
O16 O 0.9682(4) -0.1337(3) 0.52417(17) 0.0301(9) Uani 1 1 d . . .
O17 O 0.0744(4) -0.1257(2) 0.03197(18) 0.0291(8) Uani 1 1 d . . .
H17A H 0.0832 -0.1402 -0.0006 0.044 Uiso 1 1 calc R . .
O18 O 0.2718(4) 0.2080(2) 0.20388(17) 0.0241(8) Uani 1 1 d . . .
O19 O 0.9253(4) 0.2930(3) 0.57242(19) 0.0281(9) Uani 1 1 d D . .
O20 O 0.1319(9) 0.2992(6) 0.3992(3) 0.089(2) Uani 1 1 d D . .
O21 O 0.4222(4) 0.1248(3) -0.01657(18) 0.0340(9) Uani 1 1 d . . .
Tb1 Tb 0.00751(2) 0.061260(14) 0.275238(10) 0.01144(8) Uani 1 1 d . . .
Tb3 Tb 0.58768(2) -0.203941(15) 0.351525(10) 0.01291(8) Uani 1 1 d . . .
H12 H 1.005(5) 0.260(4) 0.579(3) 0.05(2) Uiso 1 1 d D . .
H5 H -0.121(3) 0.001(5) 0.352(3) 0.06(2) Uiso 1 1 d D . .
H2 H -0.097(6) 0.150(4) 0.152(2) 0.031(16) Uiso 1 1 d D . .
H6 H -0.015(7) 0.061(3) 0.3985(18) 0.036(18) Uiso 1 1 d D . .
H1 H -0.222(4) 0.146(5) 0.165(3) 0.06(2) Uiso 1 1 d D . .
H11 H 0.846(4) 0.261(4) 0.561(3) 0.05(2) Uiso 1 1 d D . .
H3 H 0.020(5) -0.161(2) 0.254(2) 0.013(12) Uiso 1 1 d D . .
H8 H 0.132(6) 0.251(4) 0.3271(13) 0.027(16) Uiso 1 1 d D . .
H9 H 0.212(9) 0.313(10) 0.429(4) 0.19(7) Uiso 1 1 d D . .
H7 H 0.179(7) 0.242(6) 0.277(4) 0.08(3) Uiso 1 1 d D . .
H10 H 0.097(9) 0.276(6) 0.425(3) 0.07(3) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O8 C12 1.233(5) . ?
O8 Tb1 2.327(3) 2_455 ?
C12 O5 1.241(6) . ?
C12 C4 1.488(6) . ?
C1 O13 1.337(5) . ?
C1 C2 1.377(6) . ?
C1 C13 1.380(6) . ?
C2 C3 1.373(6) . ?
C2 H14 0.9300 . ?
C3 N2 1.333(6) . ?
C3 C7 1.484(6) . ?
C4 N1 1.322(6) . ?
C4 C17 1.357(7) . ?
C5 N1 1.323(6) . ?
C5 C16 1.363(7) . ?
C5 C9 1.491(6) . ?
C6 O10 1.240(5) . ?
C6 O18 1.252(6) . ?
C6 C8 1.482(7) . ?
C7 O1 1.242(5) . ?
C7 O3 1.254(5) . ?
C8 N3 1.345(6) . ?
C8 C19 1.367(6) . ?
C9 O11 1.235(6) . ?
C9 O7 1.240(6) . ?
C10 N2 1.327(6) . ?
C10 C13 1.360(6) . ?
C10 C14 1.507(6) . ?
C11 N3 1.324(6) . ?
C11 C21 1.382(7) . ?
C11 C20 1.511(6) . ?
C13 H13 0.9300 . ?
C14 O16 1.218(6) . ?
C14 O4 1.264(5) . ?
C15 O17 1.328(6) . ?
C15 C19 1.374(7) . ?
C15 C21 1.390(7) . ?
C16 C18 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 O9 1.324(6) . ?
C19 H19 0.9300 . ?
C20 O21 1.229(6) . ?
C20 O14 1.256(6) . ?
C21 H21 0.9300 . ?
N1 Tb3 2.440(4) 2 ?
N2 Tb3 2.456(4) . ?
N3 Tb3 2.512(4) 2_655 ?
O1 Tb1 2.366(3) . ?
O2 Tb1 2.337(3) . ?
O2 H18 0.85(2) . ?
O2 H3 0.85(2) . ?
O3 Tb3 2.433(3) . ?
O4 Tb3 2.390(3) . ?
O5 Tb3 2.394(3) 2 ?
O6 Tb1 2.391(3) . ?
O6 H5 0.86(2) . ?
O6 H6 0.85(2) . ?
O7 Tb3 2.386(3) 2 ?
O9 H15 0.8200 . ?
O10 Tb1 2.290(3) . ?
O11 Tb1 2.343(3) . ?
O12 Tb1 2.444(4) . ?
O12 H8 0.84(2) . ?
O12 H7 0.84(2) . ?
O13 H13A 0.8200 . ?
O14 Tb3 2.459(3) 2_655 ?
O15 Tb1 2.394(4) . ?
O15 H2 0.83(2) . ?
O15 H1 0.84(2) . ?
O17 H17A 0.8200 . ?
O18 Tb3 2.491(3) 2_655 ?
O19 H12 0.84(2) . ?
O19 H11 0.83(2) . ?
O20 H9 0.85(2) . ?
O20 H10 0.85(2) . ?
Tb1 O8 2.352(3) 2_445 ?
Tb3 O7 2.410(3) 2_545 ?
Tb3 O5 2.417(3) 2_545 ?
Tb3 N1 2.439(4) 2_545 ?
Tb3 O14 2.469(3) 2_645 ?
Tb3 O18 2.472(3) 2_645 ?
Tb3 N3 2.496(4) 2_645 ?

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
C12 O8 Tb1 139.0(3) . 2_455 ?
O8 C12 O5 126.9(4) . . ?
O8 C12 C4 117.1(4) . . ?
O5 C12 C4 116.0(4) . . ?
O13 C1 C2 125.4(4) . . ?
O13 C1 C13 115.4(4) . . ?
C2 C1 C13 119.2(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H14 120.8 . . ?
C1 C2 H14 120.8 . . ?
N2 C3 C2 122.8(4) . . ?
N2 C3 C7 113.6(4) . . ?
C2 C3 C7 123.5(4) . . ?
N1 C4 C17 123.2(4) . . ?
N1 C4 C12 113.1(4) . . ?
C17 C4 C12 123.5(4) . . ?
N1 C5 C16 122.8(4) . . ?
N1 C5 C9 113.5(4) . . ?
C16 C5 C9 123.6(4) . . ?
O10 C6 O18 126.3(5) . . ?
O10 C6 C8 116.6(4) . . ?
O18 C6 C8 117.1(4) . . ?
O1 C7 O3 126.0(4) . . ?
O1 C7 C3 118.0(4) . . ?
O3 C7 C3 116.0(4) . . ?
N3 C8 C19 124.2(4) . . ?
N3 C8 C6 114.0(4) . . ?
C19 C8 C6 121.7(4) . . ?
O11 C9 O7 126.1(4) . . ?
O11 C9 C5 117.5(4) . . ?
O7 C9 C5 116.4(4) . . ?
N2 C10 C13 123.8(4) . . ?
N2 C10 C14 114.3(4) . . ?
C13 C10 C14 121.9(4) . . ?
N3 C11 C21 123.7(4) . . ?
N3 C11 C20 113.7(4) . . ?
C21 C11 C20 122.6(4) . . ?
C10 C13 C1 118.1(4) . . ?
C10 C13 H13 121.0 . . ?
C1 C13 H13 121.0 . . ?
O16 C14 O4 126.3(4) . . ?
O16 C14 C10 119.1(4) . . ?
O4 C14 C10 114.7(4) . . ?
O17 C15 C19 117.0(4) . . ?
O17 C15 C21 124.8(5) . . ?
C19 C15 C21 118.1(4) . . ?
C5 C16 C18 118.1(4) . . ?
C5 C16 H16 121.0 . . ?
C18 C16 H16 121.0 . . ?
C4 C17 C18 118.5(4) . . ?
C4 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
O9 C18 C17 123.5(4) . . ?
O9 C18 C16 117.7(4) . . ?
C17 C18 C16 118.8(4) . . ?
C8 C19 C15 118.8(4) . . ?
C8 C19 H19 120.6 . . ?
C15 C19 H19 120.6 . . ?
O21 C20 O14 125.6(4) . . ?
O21 C20 C11 118.5(4) . . ?
O14 C20 C11 115.9(4) . . ?
C11 C21 C15 118.7(4) . . ?
C11 C21 H21 120.6 . . ?
C15 C21 H21 120.6 . . ?
C4 N1 C5 118.6(4) . . ?
C4 N1 Tb3 119.6(3) . 2 ?
C5 N1 Tb3 119.5(3) . 2 ?
C10 N2 C3 117.7(4) . . ?
C10 N2 Tb3 120.3(3) . . ?
C3 N2 Tb3 122.1(3) . . ?
C11 N3 C8 116.4(4) . . ?
C11 N3 Tb3 121.2(3) . 2_655 ?
C8 N3 Tb3 121.2(3) . 2_655 ?
C7 O1 Tb1 139.1(3) . . ?
Tb1 O2 H18 119(5) . . ?
Tb1 O2 H3 137(3) . . ?
H18 O2 H3 104(6) . . ?
C7 O3 Tb3 124.7(3) . . ?
C14 O4 Tb3 124.2(3) . . ?
C12 O5 Tb3 122.2(3) . 2 ?
Tb1 O6 H5 99(5) . . ?
Tb1 O6 H6 126(4) . . ?
H5 O6 H6 114(6) . . ?
C9 O7 Tb3 123.2(3) . 2 ?
C18 O9 H15 109.5 . . ?
C6 O10 Tb1 149.9(3) . . ?
C9 O11 Tb1 140.0(3) . . ?
Tb1 O12 H8 114(4) . . ?
Tb1 O12 H7 118(6) . . ?
H8 O12 H7 115(7) . . ?
C1 O13 H13A 109.5 . . ?
C20 O14 Tb3 124.5(3) . 2_655 ?
Tb1 O15 H2 124(4) . . ?
Tb1 O15 H1 121(5) . . ?
H2 O15 H1 107(6) . . ?
C15 O17 H17A 109.5 . . ?
C6 O18 Tb3 124.0(3) . 2_655 ?
H12 O19 H11 116(6) . . ?
H9 O20 H10 89(10) . . ?
O10 Tb1 O2 78.62(14) . . ?
O10 Tb1 O11 131.93(12) . . ?
O2 Tb1 O11 145.51(13) . . ?
O10 Tb1 O8 122.00(13) . 2_445 ?
O2 Tb1 O8 72.07(12) . 2_445 ?
O11 Tb1 O8 76.75(12) . 2_445 ?
O10 Tb1 O1 75.36(12) . . ?
O2 Tb1 O1 74.59(13) . . ?
O11 Tb1 O1 123.01(11) . . ?
O8 Tb1 O1 137.31(11) 2_445 . ?
O10 Tb1 O6 150.40(12) . . ?
O2 Tb1 O6 88.34(14) . . ?
O11 Tb1 O6 70.65(12) . . ?
O8 Tb1 O6 77.53(12) 2_445 . ?
O1 Tb1 O6 75.59(12) . . ?
O10 Tb1 O15 70.90(13) . . ?
O2 Tb1 O15 108.48(15) . . ?
O11 Tb1 O15 75.07(12) . . ?
O8 Tb1 O15 72.73(13) 2_445 . ?
O1 Tb1 O15 144.52(12) . . ?
O6 Tb1 O15 138.70(12) . . ?
O10 Tb1 O12 72.97(13) . . ?
O2 Tb1 O12 142.82(13) . . ?
O11 Tb1 O12 70.85(12) . . ?
O8 Tb1 O12 144.22(12) 2_445 . ?
O1 Tb1 O12 75.38(12) . . ?
O6 Tb1 O12 104.86(14) . . ?
O15 Tb1 O12 84.45(14) . . ?
O4 Tb3 O7 150.83(11) . 2_545 ?
O4 Tb3 O5 76.55(12) . 2_545 ?
O7 Tb3 O5 129.18(11) 2_545 2_545 ?
O4 Tb3 O3 128.07(10) . . ?
O7 Tb3 O3 71.73(11) 2_545 . ?
O5 Tb3 O3 90.14(11) 2_545 . ?
O4 Tb3 N1 135.09(12) . 2_545 ?
O7 Tb3 N1 65.37(11) 2_545 2_545 ?
O5 Tb3 N1 64.11(12) 2_545 2_545 ?
O3 Tb3 N1 74.78(12) . 2_545 ?
O4 Tb3 N2 64.68(11) . . ?
O7 Tb3 N2 129.33(11) 2_545 . ?
O5 Tb3 N2 74.54(12) 2_545 . ?
O3 Tb3 N2 63.39(11) . . ?
N1 Tb3 N2 119.94(12) 2_545 . ?
O4 Tb3 O14 81.42(12) . 2_645 ?
O7 Tb3 O14 79.06(11) 2_545 2_645 ?
O5 Tb3 O14 148.17(11) 2_545 2_645 ?
O3 Tb3 O14 85.59(11) . 2_645 ?
N1 Tb3 O14 143.16(12) 2_545 2_645 ?
N2 Tb3 O14 75.38(12) . 2_645 ?
O4 Tb3 O18 84.11(12) . 2_645 ?
O7 Tb3 O18 90.01(11) 2_545 2_645 ?
O5 Tb3 O18 74.43(11) 2_545 2_645 ?
O3 Tb3 O18 140.50(12) . 2_645 ?
N1 Tb3 O18 65.75(12) 2_545 2_645 ?
N2 Tb3 O18 140.09(12) . 2_645 ?
O14 Tb3 O18 125.95(10) 2_645 2_645 ?
O4 Tb3 N3 71.86(12) . 2_645 ?
O7 Tb3 N3 79.91(12) 2_545 2_645 ?
O5 Tb3 N3 129.10(11) 2_545 2_645 ?
O3 Tb3 N3 140.72(11) . 2_645 ?
N1 Tb3 N3 117.21(13) 2_545 2_645 ?
N2 Tb3 N3 122.58(13) . 2_645 ?
O14 Tb3 N3 62.34(11) 2_645 2_645 ?
O18 Tb3 N3 63.65(11) 2_645 2_645 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H10 O17 0.85(2) 2.57(7) 3.127(8) 124(7) 2
O20 H10 O16 0.85(2) 2.45(4) 3.219(9) 151(7) 3_656
O12 H7 O18 0.84(2) 2.24(5) 2.973(5) 147(8) .
O20 H9 O21 0.85(2) 2.12(5) 2.938(9) 163(14) 4_566
O12 H8 O20 0.84(2) 1.81(2) 2.632(8) 169(6) .
O2 H3 O12 0.85(2) 2.00(2) 2.842(5) 171(5) 2_545
O19 H11 O13 0.83(2) 1.99(2) 2.816(5) 170(7) .
O15 H1 O7 0.84(2) 2.03(5) 2.751(5) 143(6) .
O6 H6 O16 0.85(2) 1.96(2) 2.799(5) 173(6) 3_656
O15 H2 O19 0.83(2) 2.09(3) 2.885(5) 160(6) 4_465
O6 H5 O5 0.86(2) 1.88(3) 2.714(5) 166(6) 2_445
O19 H12 O4 0.84(2) 1.92(3) 2.739(5) 164(7) 3_756
O17 H17A O19 0.82 1.88 2.673(6) 163.3 2_645
O13 H13A O14 0.82 1.80 2.550(4) 150.9 4_566
O9 H15 O21 0.82 1.76 2.563(5) 164.7 4_466

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.157
####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1419910'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H3 Gd2 N O20'
_chemical_formula_weight         783.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2340(16)
_cell_length_b                   10.489(2)
_cell_length_c                   13.085(3)
_cell_angle_alpha                93.86(3)
_cell_angle_beta                 102.68(3)
_cell_angle_gamma                106.85(3)
_cell_volume                     1044.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10291
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4714
_reflns_number_gt                4336
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0507P)²+2.1618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4714
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_restrained_S_all      1.274
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1087(6) 0.4288(5) 0.8454(4) 0.0146(9) Uani 1 1 d . . .
C2 C 0.0012(6) 0.3056(5) 0.7618(4) 0.0168(9) Uani 1 1 d . . .
C3 C 0.5558(6) 0.0144(5) 0.9588(4) 0.0146(9) Uani 1 1 d . . .
C4 C 0.4671(6) 0.2939(5) 0.7094(4) 0.0151(9) Uani 1 1 d . . .
C5 C 0.3538(6) 0.1537(5) 0.6567(4) 0.0163(9) Uani 1 1 d . . .
C6 C 0.3532(8) 0.1042(5) 0.5577(4) 0.0254(11) Uani 1 1 d . . .
H6 H 0.4190 0.1578 0.5181 0.031 Uiso 1 1 calc R . .
C7 C 0.2523(7) -0.0283(5) 0.5168(4) 0.0251(11) Uani 1 1 d . . .
C8 C 0.1479(7) -0.1027(5) 0.5768(4) 0.0220(10) Uani 1 1 d . . .
H8 H 0.0737 -0.1897 0.5507 0.026 Uiso 1 1 calc R . .
C9 C 0.1591(6) -0.0422(4) 0.6769(4) 0.0148(9) Uani 1 1 d . . .
C10 C 1.0952(6) 0.5300(5) 0.5374(4) 0.0157(9) Uani 1 1 d . . .
C11 C 1.0599(6) 0.8853(4) 0.7523(4) 0.0160(9) Uani 1 1 d . . .
Gd1 Gd 0.27924(2) 0.181873(19) 0.899751(15) 0.01147(9) Uani 1 1 d . . .
Gd2 Gd 0.83249(3) 0.53776(2) 0.688911(16) 0.01111(9) Uani 1 1 d . . .
N1 N 0.2598(5) 0.0827(4) 0.7167(3) 0.0138(8) Uani 1 1 d . . .
O1 O 0.0815(4) -0.0488(3) 0.8406(3) 0.0174(7) Uani 1 1 d . . .
O2 O 0.0242(5) 0.1969(4) 0.7748(3) 0.0246(8) Uani 1 1 d . . .
O3 O 0.3335(4) 0.0452(4) 1.0401(3) 0.0192(7) Uani 1 1 d . . .
O4 O 0.2314(4) 0.4118(3) 0.9135(3) 0.0189(7) Uani 1 1 d . . .
O5 O 0.5246(4) 0.0971(3) 0.8983(3) 0.0182(7) Uani 1 1 d . . .
O6 O 1.0663(5) 0.5342(3) 0.8375(3) 0.0191(7) Uani 1 1 d . . .
O7 O 0.4547(5) 0.3294(3) 0.8009(3) 0.0209(7) Uani 1 1 d . . .
O8 O 0.8917(5) 0.3260(4) 0.6837(3) 0.0258(8) Uani 1 1 d . . .
O9 O 0.7801(5) 0.4725(4) 0.5016(3) 0.0229(8) Uani 1 1 d . . .
O10 O 0.0830(5) 0.1838(4) 1.0127(3) 0.0241(8) Uani 1 1 d . . .
O11 O 0.9607(5) 0.7669(3) 0.7210(3) 0.0226(8) Uani 1 1 d . . .
O12 O 0.5099(5) 0.3326(4) 1.0390(3) 0.0235(8) Uani 1 1 d . . .
O13 O 0.6094(5) 0.6425(4) 0.6153(3) 0.0299(9) Uani 1 1 d . . .
O14 O 0.5633(5) 0.3647(4) 0.6598(3) 0.0222(8) Uani 1 1 d . . .
O15 O 0.7255(5) 0.5702(4) 0.8388(3) 0.0296(9) Uani 1 1 d . . .
O16 O 1.1023(5) 0.5776(4) 0.6286(3) 0.0218(7) Uani 1 1 d . . .
O17 O 0.6559(7) 0.9018(5) 0.7284(4) 0.0435(11) Uani 1 1 d . . .
O18 O 0.6410(6) 0.2346(5) 0.2081(4) 0.0403(11) Uani 1 1 d . . .
O19 O 0.8488(5) 0.3085(4) 0.9532(4) 0.0336(9) Uani 1 1 d . . .
O20 O 0.2642(7) -0.0777(4) 0.4232(3) 0.0419(12) Uani 1 1 d . . .
H20 H 0.2108 -0.0463 0.3762 0.063 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.255(6) 1_655 ?
C1 O6 1.257(6) . ?
C1 C2 1.540(7) 1_655 ?
C2 O2 1.226(6) . ?
C2 O8 1.280(6) 1_455 ?
C2 C1 1.540(7) 1_455 ?
C3 O3 1.244(6) 2_657 ?
C3 O5 1.256(6) . ?
C3 C3 1.554(9) 2_657 ?
C4 O14 1.244(6) . ?
C4 O7 1.264(6) . ?
C4 C5 1.514(6) . ?
C5 N1 1.335(6) . ?
C5 C6 1.361(7) . ?
C6 C7 1.394(7) . ?
C7 O20 1.332(6) . ?
C7 C8 1.399(7) . ?
C8 C9 1.389(7) . ?
C9 N1 1.328(6) . ?
C9 C11 1.520(6) 1_445 ?
C10 O16 1.244(6) . ?
C10 O9 1.248(6) 2_766 ?
C10 C10 1.577(9) 2_766 ?
C11 O1 1.256(6) 1_665 ?
C11 O11 1.255(6) . ?
C11 C9 1.520(6) 1_665 ?
Gd1 O12 2.403(4) . ?
Gd1 O2 2.414(4) . ?
Gd1 O10 2.421(4) . ?
Gd1 O5 2.435(3) . ?
Gd1 O7 2.439(3) . ?
Gd1 O3 2.448(3) . ?
Gd1 O1 2.452(3) . ?
Gd1 N1 2.499(4) . ?
Gd1 O4 2.555(3) . ?
Gd2 O11 2.295(3) . ?
Gd2 O14 2.358(3) . ?
Gd2 O15 2.362(4) . ?
Gd2 O9 2.409(4) . ?
Gd2 O8 2.408(4) . ?
Gd2 O6 2.428(4) . ?
Gd2 O16 2.451(4) . ?
Gd2 O13 2.458(4) . ?
O1 C11 1.256(6) 1_445 ?
O3 C3 1.244(6) 2_657 ?
O4 C1 1.255(6) 1_455 ?
O8 C2 1.280(6) 1_655 ?
O9 C10 1.248(6) 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
O4 C1 O6 127.5(4) 1_655 . ?
O4 C1 C2 115.3(4) 1_655 1_655 ?
O6 C1 C2 117.2(4) . 1_655 ?
O2 C2 O8 125.1(5) . 1_455 ?
O2 C2 C1 118.7(4) . 1_455 ?
O8 C2 C1 116.1(4) 1_455 1_455 ?
O3 C3 O5 126.8(4) 2_657 . ?
O3 C3 C3 117.3(5) 2_657 2_657 ?
O5 C3 C3 115.9(5) . 2_657 ?
O14 C4 O7 125.3(4) . . ?
O14 C4 C5 118.1(4) . . ?
O7 C4 C5 116.5(4) . . ?
N1 C5 C6 123.4(4) . . ?
N1 C5 C4 114.3(4) . . ?
C6 C5 C4 122.3(4) . . ?
C5 C6 C7 118.9(5) . . ?
O20 C7 C6 117.8(5) . . ?
O20 C7 C8 123.7(5) . . ?
C6 C7 C8 118.5(5) . . ?
C9 C8 C7 117.6(4) . . ?
N1 C9 C8 123.4(4) . . ?
N1 C9 C11 113.8(4) . 1_445 ?
C8 C9 C11 122.8(4) . 1_445 ?
O16 C10 O9 127.9(5) . 2_766 ?
O16 C10 C10 115.0(5) . 2_766 ?
O9 C10 C10 117.1(5) 2_766 2_766 ?
O1 C11 O11 125.2(4) 1_665 . ?
O1 C11 C9 116.6(4) 1_665 1_665 ?
O11 C11 C9 118.1(4) . 1_665 ?
O12 Gd1 O2 135.90(12) . . ?
O12 Gd1 O10 87.49(14) . . ?
O2 Gd1 O10 78.60(14) . . ?
O12 Gd1 O5 77.46(13) . . ?
O2 Gd1 O5 137.98(13) . . ?
O10 Gd1 O5 137.04(12) . . ?
O12 Gd1 O7 77.91(13) . . ?
O2 Gd1 O7 87.02(13) . . ?
O10 Gd1 O7 140.86(13) . . ?
O5 Gd1 O7 74.98(12) . . ?
O12 Gd1 O3 74.73(12) . . ?
O2 Gd1 O3 135.70(13) . . ?
O10 Gd1 O3 70.92(12) . . ?
O5 Gd1 O3 66.35(11) . . ?
O7 Gd1 O3 136.36(12) . . ?
O12 Gd1 O1 146.15(12) . . ?
O2 Gd1 O1 73.24(12) . . ?
O10 Gd1 O1 82.14(13) . . ?
O5 Gd1 O1 88.47(12) . . ?
O7 Gd1 O1 128.20(11) . . ?
O3 Gd1 O1 71.42(12) . . ?
O12 Gd1 N1 134.65(13) . . ?
O2 Gd1 N1 68.51(13) . . ?
O10 Gd1 N1 137.78(13) . . ?
O5 Gd1 N1 69.47(12) . . ?
O7 Gd1 N1 64.36(12) . . ?
O3 Gd1 N1 116.33(12) . . ?
O1 Gd1 N1 63.86(12) . . ?
O12 Gd1 O4 70.88(12) . . ?
O2 Gd1 O4 65.02(12) . . ?
O10 Gd1 O4 70.80(12) . . ?
O5 Gd1 O4 136.67(12) . . ?
O7 Gd1 O4 70.12(12) . . ?
O3 Gd1 O4 128.79(12) . . ?
O1 Gd1 O4 133.56(11) . . ?
N1 Gd1 O4 114.86(12) . . ?
O11 Gd2 O14 143.67(14) . . ?
O11 Gd2 O15 84.48(14) . . ?
O14 Gd2 O15 74.67(13) . . ?
O11 Gd2 O9 106.80(13) . . ?
O14 Gd2 O9 80.69(13) . . ?
O15 Gd2 O9 150.14(13) . . ?
O11 Gd2 O8 143.94(14) . . ?
O14 Gd2 O8 72.05(14) . . ?
O15 Gd2 O8 109.11(15) . . ?
O9 Gd2 O8 78.24(13) . . ?
O11 Gd2 O6 84.96(13) . . ?
O14 Gd2 O6 117.09(13) . . ?
O15 Gd2 O6 75.75(14) . . ?
O9 Gd2 O6 131.68(12) . . ?
O8 Gd2 O6 67.41(12) . . ?
O11 Gd2 O16 75.21(13) . . ?
O14 Gd2 O16 137.03(13) . . ?
O15 Gd2 O16 142.94(13) . . ?
O9 Gd2 O16 66.68(12) . . ?
O8 Gd2 O16 74.45(14) . . ?
O6 Gd2 O16 71.92(12) . . ?
O11 Gd2 O13 71.87(14) . . ?
O14 Gd2 O13 75.29(14) . . ?
O15 Gd2 O13 79.63(15) . . ?
O9 Gd2 O13 78.00(14) . . ?
O8 Gd2 O13 142.10(13) . . ?
O6 Gd2 O13 147.57(13) . . ?
O16 Gd2 O13 121.06(14) . . ?
C9 N1 C5 118.1(4) . . ?
C9 N1 Gd1 121.4(3) . . ?
C5 N1 Gd1 120.5(3) . . ?
C11 O1 Gd1 124.3(3) 1_445 . ?
C2 O2 Gd1 121.3(3) . . ?
C3 O3 Gd1 119.5(3) 2_657 . ?
C1 O4 Gd1 117.9(3) 1_455 . ?
C3 O5 Gd1 120.3(3) . . ?
C1 O6 Gd2 119.2(3) . . ?
C4 O7 Gd1 124.1(3) . . ?
C2 O8 Gd2 119.4(3) 1_655 . ?
C10 O9 Gd2 120.0(3) 2_766 . ?
C11 O11 Gd2 166.5(3) . . ?
C4 O14 Gd2 140.8(3) . . ?
C10 O16 Gd2 119.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.261
