# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2018795'
loop_
_audit_author_name
_audit_author_address
'Ma Lulu'
;NWU
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H34 Gd2 N10 O14'
_chemical_formula_sum            'C51 H34 Gd2 N10 O14'
_chemical_formula_weight         1325.38
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c '
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7626(19)
_cell_length_b                   13.7697(11)
_cell_length_c                   36.072(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9200(10)
_cell_angle_gamma                90
_cell_volume                     11101.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30527
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7959
_reflns_number_total             11103
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11103
_refine_ls_number_restraints     1257
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      65.211
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N10A-C50A
 1.45 with sigma of 0.02
 C49A-N10A
 1.36 with sigma of 0.02
 N10A-C51A
 1.46 with sigma of 0.02
 C50-H50F
 0.95 with sigma of 0.005
 O3-O7
 3 with sigma of 0.001
 C49A-C50A
 2.46 with sigma of 0.04
 C49A-C51A
 2.45 with sigma of 0.04
 N10A-C50A \\sim N10A-C51A
 with sigma of 0.02
3. Restrained planarity
 C49A, N10A, C50A, C51A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C24 \\sim C33 \\sim C21 \\sim C20 \\sim C17 \\sim C38 \\sim C39 \\sim C8 \\sim
C19 \\sim C34 \\sim C4 \\sim C18 \\sim C40 \\sim C1 \\sim C15 \\sim C35 \\sim
C5 \\sim C3 \\sim C22 \\sim C12 \\sim C23 \\sim C7 \\sim C9 \\sim C2 \\sim C37
\\sim C25 \\sim C41 \\sim C36 \\sim C6 \\sim C16 \\sim C13 \\sim C46 \\sim C28
\\sim C45 \\sim C44 \\sim C14 \\sim C27 \\sim C26 \\sim C11 \\sim C10 \\sim C32
\\sim C42 \\sim C30 \\sim C29 \\sim C43 \\sim C48 \\sim C47 \\sim C31 \\sim
C49A \\sim C50A \\sim C51A \\sim C49 \\sim C51 \\sim C50: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
O15: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C49A \\sim N10A \\sim C50A \\sim C51A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, N10A, C50A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C49)=Sof(H49)=Sof(N10)=Sof(C51)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C50)=
 Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C49A)=Sof(H49A)=Sof(N10A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
7.a Riding coordinates:
 C50(H50D,H50E,H50F)
7.b Rotating group:
 O14(H14A,H14B)
7.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C39(H39), C19(H19), C15(H15), C35(H35), C5(H5), C3(H3), C23(H23),
 C7(H7), C37(H37), C16(H16), C13(H13), C46(H46), C45(H45), C14(H14), C27(H27),
 C26(H26), C11(H11), C10(H10), C42(H42), C30(H30), C29(H29), C43(H43), C48(H48),
  C47(H47), C49A(H49A), C49(H49)
7.d Idealised Me refined as rotating group:
 C50A(H50A,H50B,H50C), C51A(H51A,H51B,H51C), C51(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31935(2) 0.33660(2) 0.82562(2) 0.01515(8) Uani 1 1 d . . . . .
Gd2 Gd 0.33107(2) 0.56845(2) 0.75751(2) 0.01553(8) Uani 1 1 d . . . . .
O8 O 0.23694(19) -0.0369(3) 0.64351(11) 0.0252(10) Uani 1 1 d . . . . .
O3 O 0.60812(17) 0.4617(3) 0.69644(10) 0.0184(9) Uani 1 1 d D . . . .
O6 O 0.3119(2) 0.3017(3) 0.76218(11) 0.0314(11) Uani 1 1 d . . . . .
O10 O 0.1913(2) 0.6658(3) 0.67077(11) 0.0315(11) Uani 1 1 d . . . . .
O9 O 0.23671(18) 0.5852(3) 0.72185(11) 0.0226(10) Uani 1 1 d . . . . .
O7 O 0.23110(17) -0.0058(3) 0.70239(11) 0.0204(9) Uani 1 1 d D . . . .
O12 O 0.1391(2) 0.1596(3) 0.68457(12) 0.0324(11) Uani 1 1 d . . . . .
O2 O 0.34630(19) 0.6236(3) 0.69376(11) 0.0270(10) Uani 1 1 d . . . . .
O1 O 0.42333(18) 0.5766(3) 0.73605(11) 0.0296(11) Uani 1 1 d . . . . .
O4 O 0.60628(19) 0.4445(3) 0.63581(11) 0.0292(11) Uani 1 1 d . . . . .
O11 O 0.1678(2) 0.2438(3) 0.73559(11) 0.0342(12) Uani 1 1 d . . . . .
O5 O 0.3280(2) 0.4232(3) 0.72529(11) 0.0294(11) Uani 1 1 d . . . . .
N3 N 0.3266(2) 0.7151(3) 0.39440(14) 0.0247(12) Uani 1 1 d . . . . .
C24 C 0.2458(3) 0.0183(4) 0.67125(16) 0.0206(12) Uani 1 1 d . U . . .
C33 C 0.2043(3) 0.5903(4) 0.68996(16) 0.0188(12) Uani 1 1 d . U . . .
C21 C 0.2778(3) 0.1544(4) 0.63373(17) 0.0285(12) Uani 1 1 d . U . . .
H21 H 0.2697 0.1141 0.6127 0.034 Uiso 1 1 calc R U . . .
N1 N 0.3494(3) 0.7149(4) 0.45596(14) 0.0324(14) Uani 1 1 d . . . . .
C20 C 0.2718(3) 0.1184(4) 0.66835(16) 0.0207(11) Uani 1 1 d . U . . .
C17 C 0.3156(3) 0.3359(4) 0.73057(17) 0.0214(12) Uani 1 1 d . U . . .
C38 C 0.1527(3) 0.3289(4) 0.67695(16) 0.0248(11) Uani 1 1 d . U . . .
N2 N 0.3024(3) 0.7765(5) 0.44717(16) 0.0490(18) Uani 1 1 d . . . . .
C39 C 0.1767(3) 0.4138(4) 0.69412(17) 0.0239(12) Uani 1 1 d . U . . .
H39 H 0.1920 0.4153 0.7199 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5846(3) 0.4776(4) 0.66224(16) 0.0206(12) Uani 1 1 d . U . . .
C19 C 0.2865(3) 0.1759(4) 0.70005(16) 0.0212(11) Uani 1 1 d . U . . .
H19 H 0.2845 0.1506 0.7237 0.025 Uiso 1 1 calc R U . . .
C34 C 0.1776(3) 0.4978(4) 0.67185(17) 0.0267(12) Uani 1 1 d . U . . .
C4 C 0.5263(3) 0.5326(4) 0.65390(16) 0.0230(12) Uani 1 1 d . U . . .
C18 C 0.3040(3) 0.2708(4) 0.69676(16) 0.0220(11) Uani 1 1 d . U . . .
C40 C 0.1528(3) 0.2404(4) 0.70018(17) 0.0238(12) Uani 1 1 d . U . . .
O14 O 0.2155(2) 0.3004(4) 0.81699(19) 0.071(2) Uani 1 1 d . . . . .
H14A H 0.2100 0.2401 0.8121 0.107 Uiso 1 1 d R U . . .
H14B H 0.1972 0.3289 0.7971 0.107 Uiso 1 1 d R U . . .
C1 C 0.4003(3) 0.5983(4) 0.70236(17) 0.0232(12) Uani 1 1 d . U . . .
C15 C 0.3630(3) 0.6802(5) 0.42437(18) 0.0381(15) Uani 1 1 d . U . . .
H15 H 0.3941 0.6369 0.4234 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1531(3) 0.4940(5) 0.63374(17) 0.0324(13) Uani 1 1 d . U . . .
H35 H 0.1520 0.5503 0.6194 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5044(3) 0.5634(4) 0.61692(17) 0.0280(12) Uani 1 1 d . U . . .
H5 H 0.5271 0.5538 0.5984 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4930(3) 0.5459(4) 0.68139(16) 0.0218(12) Uani 1 1 d . U . . .
H3 H 0.5082 0.5262 0.7060 0.026 Uiso 1 1 calc R U . . .
N4 N 0.3458(3) 0.3858(5) 0.48956(18) 0.0550(19) Uani 1 1 d . . . . .
C22 C 0.2954(3) 0.2481(5) 0.62938(18) 0.0308(12) Uani 1 1 d . U . . .
C12 C 0.3760(3) 0.6920(5) 0.49431(17) 0.0346(14) Uani 1 1 d . U . . .
C23 C 0.3074(3) 0.3079(4) 0.66160(16) 0.0259(11) Uani 1 1 d . U . . .
H23 H 0.3177 0.3726 0.6592 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4156(3) 0.6188(5) 0.63637(16) 0.0280(12) Uani 1 1 d . U . . .
H7 H 0.3779 0.6472 0.6307 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4244(3) 0.6406(5) 0.56854(18) 0.0336(13) Uani 1 1 d . U . . .
N7 N 0.0277(4) 0.4000(5) 0.45953(18) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.4374(3) 0.5880(4) 0.67297(16) 0.0233(12) Uani 1 1 d . U . . .
C37 C 0.1300(3) 0.3263(5) 0.63891(18) 0.0353(13) Uani 1 1 d . U . . .
H37 H 0.1142 0.2685 0.6280 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3043(3) 0.2867(5) 0.59203(19) 0.0373(13) Uani 1 1 d . U . . .
C41 C 0.1026(3) 0.4065(5) 0.57582(19) 0.0420(14) Uani 1 1 d . U . . .
C36 C 0.1301(3) 0.4085(5) 0.61626(19) 0.0377(13) Uani 1 1 d . U . . .
C6 C 0.4486(3) 0.6084(5) 0.60777(17) 0.0302(12) Uani 1 1 d . U . . .
N5 N 0.3095(4) 0.4353(6) 0.4628(2) 0.072(2) Uani 1 1 d . . . . .
C16 C 0.2909(3) 0.7737(5) 0.41035(19) 0.0443(18) Uani 1 1 d . U . . .
H16 H 0.2602 0.8098 0.3961 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3582(3) 0.7394(6) 0.52311(19) 0.0480(15) Uani 1 1 d . U . . .
H13 H 0.3299 0.7887 0.5180 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1272(4) 0.4603(5) 0.5496(2) 0.0509(16) Uani 1 1 d . U . . .
H46 H 0.1612 0.4975 0.5580 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3285(4) 0.3542(6) 0.5238(2) 0.0518(16) Uani 1 1 d . U . . .
N8 N -0.0166(4) 0.3385(7) 0.4457(2) 0.090(3) Uani 1 1 d . . . . .
C45 C 0.1025(4) 0.4597(6) 0.5115(2) 0.0574(17) Uani 1 1 d . U . . .
H45 H 0.1197 0.4959 0.4946 0.069 Uiso 1 1 calc R U . . .
C44 C 0.0519(4) 0.4045(6) 0.4989(2) 0.0567(17) Uani 1 1 d . U . . .
C14 C 0.3822(3) 0.7147(6) 0.5602(2) 0.0476(15) Uani 1 1 d . U . . .
H14 H 0.3699 0.7481 0.5798 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3329(4) 0.2581(6) 0.5323(2) 0.0601(17) Uani 1 1 d . U . . .
H27 H 0.3435 0.2145 0.5150 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3218(4) 0.2242(6) 0.5668(2) 0.0529(15) Uani 1 1 d . U . . .
H26 H 0.3264 0.1585 0.5726 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4193(3) 0.6244(6) 0.5016(2) 0.0471(14) Uani 1 1 d . U . . .
H11 H 0.4334 0.5946 0.4818 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4431(3) 0.5990(6) 0.53892(19) 0.0448(15) Uani 1 1 d . U . . .
H10 H 0.4728 0.5518 0.5435 0.054 Uiso 1 1 calc R U . . .
N9 N 0.0084(5) 0.4222(8) 0.3990(2) 0.102(3) Uani 1 1 d . . . . .
C32 C 0.3416(4) 0.4457(6) 0.4359(2) 0.0572(19) Uani 1 1 d . U . . .
C42 C 0.0524(4) 0.3516(6) 0.5619(2) 0.0530(16) Uani 1 1 d . U . . .
H42 H 0.0351 0.3141 0.5784 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2944(4) 0.3838(6) 0.5817(2) 0.0544(16) Uani 1 1 d . U . . .
H30 H 0.2791 0.4268 0.5974 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3077(4) 0.4153(6) 0.5476(2) 0.0592(17) Uani 1 1 d . U . . .
H29 H 0.3021 0.4804 0.5410 0.071 Uiso 1 1 calc R U . . .
C43 C 0.0277(4) 0.3515(6) 0.5239(2) 0.0590(17) Uani 1 1 d . U . . .
H43 H -0.0063 0.3144 0.5153 0.071 Uiso 1 1 calc R U . . .
N6 N 0.3958(4) 0.4070(6) 0.4444(2) 0.091(3) Uani 1 1 d . U . . .
C48 C -0.0268(5) 0.3561(8) 0.4090(3) 0.081(3) Uani 1 1 d . U . . .
H48 H -0.0562 0.3243 0.3919 0.097 Uiso 1 1 calc R U . . .
C47 C 0.0431(5) 0.4491(7) 0.4306(3) 0.077(2) Uani 1 1 d . U . . .
H47 H 0.0736 0.4949 0.4327 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3970(5) 0.3681(7) 0.4791(3) 0.0695(19) Uani 1 1 d . U . . .
O15 O 0.4174(2) 0.2671(3) 0.82800(15) 0.0460(14) Uani 1 1 d . . . . .
C49A C 0.4455(7) 0.2099(16) 0.8183(5) 0.071(3) Uani 0.495(7) 1 d D U P A 1
H49A H 0.4244 0.1608 0.8038 0.085 Uiso 0.495(7) 1 calc R U P A 1
N10A N 0.5052(6) 0.2010(11) 0.8243(4) 0.078(4) Uani 0.495(7) 1 d D U P A 1
C50A C 0.5388(9) 0.1224(15) 0.8110(6) 0.105(5) Uani 0.495(7) 1 d D U P A 1
H50A H 0.5140 0.0657 0.8064 0.157 Uiso 0.495(7) 1 calc R U P A 1
H50B H 0.5735 0.1080 0.8299 0.157 Uiso 0.495(7) 1 calc R U P A 1
H50C H 0.5510 0.1418 0.7881 0.157 Uiso 0.495(7) 1 calc R U P A 1
C51A C 0.5349(12) 0.2756(19) 0.8522(6) 0.088(5) Uani 0.495(7) 1 d D U P A 1
H51A H 0.5427 0.3332 0.8389 0.132 Uiso 0.495(7) 1 calc R U P A 1
H51B H 0.5719 0.2500 0.8660 0.132 Uiso 0.495(7) 1 calc R U P A 1
H51C H 0.5090 0.2913 0.8695 0.132 Uiso 0.495(7) 1 calc R U P A 1
C49 C 0.4454(8) 0.2807(13) 0.8008(6) 0.062(3) Uani 0.505(7) 1 d . U P A 2
H49 H 0.4220 0.2887 0.7769 0.075 Uiso 0.505(7) 1 calc R U P A 2
N10 N 0.5043(7) 0.2847(12) 0.8030(5) 0.072(5) Uani 0.505(7) 1 d . . P A 2
C51 C 0.5428(12) 0.286(2) 0.8375(7) 0.087(5) Uani 0.505(7) 1 d . U P A 2
H51D H 0.5207 0.2993 0.8571 0.130 Uiso 0.505(7) 1 calc R U P A 2
H51E H 0.5726 0.3351 0.8374 0.130 Uiso 0.505(7) 1 calc R U P A 2
H51F H 0.5620 0.2236 0.8420 0.130 Uiso 0.505(7) 1 calc R U P A 2
C50 C 0.5334(8) 0.3235(14) 0.7723(5) 0.082(4) Uani 0.505(7) 1 d D U P A 2
H50D H 0.5349 0.2658 0.7571 0.122 Uiso 0.505(7) 1 d R U P A 2
H50E H 0.5739 0.3436 0.7830 0.122 Uiso 0.505(7) 1 d R U P A 2
H50F H 0.5101 0.3570 0.7576 0.122 Uiso 0.505(7) 1 d DR U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 4.0679(4) . ?
Gd1 O8 2.541(4) 4_556 ?
Gd1 O3 2.613(4) 2_656 ?
Gd1 O6 2.313(4) . ?
Gd1 O10 2.371(4) 4_546 ?
Gd1 O7 2.571(4) 4_556 ?
Gd1 O4 2.473(4) 2_656 ?
Gd1 N3 2.556(5) 6_566 ?
Gd1 C24 2.922(6) 4_556 ?
Gd1 C8 2.895(6) 2_656 ?
Gd1 O14 2.379(5) . ?
Gd1 O15 2.414(5) . ?
Gd2 O3 2.442(4) 2_656 ?
Gd2 O9 2.297(4) . ?
Gd2 O7 2.432(4) 4_556 ?
Gd2 O12 2.421(4) 4_556 ?
Gd2 O2 2.507(4) . ?
Gd2 O1 2.375(4) . ?
Gd2 O11 2.428(4) 4_556 ?
Gd2 O5 2.308(4) . ?
Gd2 C40 2.804(6) 4_556 ?
Gd2 C1 2.792(6) . ?
O8 Gd1 2.541(4) 4_546 ?
O8 C24 1.242(6) . ?
O3 Gd1 2.613(4) 2_656 ?
O3 Gd2 2.442(4) 2_656 ?
O3 C8 1.267(6) . ?
O6 C17 1.251(7) . ?
O10 Gd1 2.371(4) 4_556 ?
O10 C33 1.253(6) . ?
O9 C33 1.245(6) . ?
O7 Gd1 2.571(4) 4_546 ?
O7 Gd2 2.432(4) 4_546 ?
O7 C24 1.276(6) . ?
O12 Gd2 2.421(4) 4_546 ?
O12 C40 1.260(6) . ?
O2 C1 1.257(7) . ?
O1 C1 1.265(7) . ?
O4 Gd1 2.473(4) 2_656 ?
O4 C8 1.240(7) . ?
O11 Gd2 2.428(4) 4_546 ?
O11 C40 1.259(7) . ?
O5 C17 1.257(7) . ?
N3 Gd1 2.556(5) 6_565 ?
N3 C15 1.323(8) . ?
N3 C16 1.348(8) . ?
C24 Gd1 2.922(6) 4_546 ?
C24 C20 1.511(8) . ?
C33 C34 1.507(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.374(8) . ?
C21 C22 1.369(8) . ?
N1 N2 1.355(7) . ?
N1 C15 1.326(8) . ?
N1 C12 1.436(8) . ?
C20 C19 1.379(8) . ?
C17 C18 1.496(8) . ?
C38 C39 1.386(8) . ?
C38 C40 1.478(8) . ?
C38 C37 1.372(8) . ?
N2 C16 1.304(8) . ?
C39 H39 0.9300 . ?
C39 C34 1.411(8) . ?
C8 Gd1 2.895(6) 2_656 ?
C8 C4 1.508(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(8) . ?
C34 C35 1.383(8) . ?
C4 C5 1.398(8) . ?
C4 C3 1.369(8) . ?
C18 C23 1.383(8) . ?
C40 Gd2 2.804(6) 4_546 ?
O14 H14A 0.8521 . ?
O14 H14B 0.8526 . ?
C1 C2 1.483(8) . ?
C15 H15 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.390(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(8) . ?
N4 N5 1.333(9) . ?
N4 C28 1.433(9) . ?
N4 C31 1.315(11) . ?
C22 C23 1.408(8) . ?
C22 C25 1.497(8) . ?
C12 C13 1.353(9) . ?
C12 C11 1.345(9) . ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.386(8) . ?
C7 C6 1.395(8) . ?
C9 C6 1.485(8) . ?
C9 C14 1.396(9) . ?
C9 C10 1.349(9) . ?
N7 N8 1.339(10) . ?
N7 C44 1.425(9) . ?
N7 C47 1.344(11) . ?
C37 H37 0.9300 . ?
C37 C36 1.396(9) . ?
C25 C26 1.367(9) . ?
C25 C30 1.395(10) . ?
C41 C36 1.474(9) . ?
C41 C46 1.400(10) . ?
C41 C42 1.383(10) . ?
N5 C32 1.328(10) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.388(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.381(9) . ?
C28 C27 1.357(10) . ?
C28 C29 1.349(11) . ?
N8 C48 1.322(11) . ?
C45 H45 0.9300 . ?
C45 C44 1.385(11) . ?
C44 C43 1.355(11) . ?
C14 H14 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.394(10) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.397(9) . ?
C10 H10 0.9300 . ?
N9 C48 1.308(12) . ?
N9 C47 1.313(11) . ?
C32 N6 1.325(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.393(10) . ?
C29 H29 0.9300 . ?
C43 H43 0.9300 . ?
N6 C31 1.355(10) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
O15 C49A 1.113(18) . ?
O15 C49 1.283(18) . ?
C49A H49A 0.9300 . ?
C49A N10A 1.340(15) . ?
N10A C50A 1.458(13) . ?
N10A C51A 1.505(14) . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C49 H49 0.9300 . ?
C49 N10 1.33(2) . ?
N10 C51 1.38(3) . ?
N10 C50 1.49(2) . ?
C51 H51D 0.9600 . ?
C51 H51E 0.9600 . ?
C51 H51F 0.9600 . ?
C50 C50 1.99(4) 2_656 ?
C50 H50D 0.9700 . ?
C50 H50E 0.9703 . ?
C50 H50F 0.8164 . ?

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
O8 Gd1 Gd2 79.79(9) 4_556 . ?
O8 Gd1 O3 94.67(12) 4_556 2_656 ?
O8 Gd1 O7 50.86(12) 4_556 4_556 ?
O8 Gd1 N3 73.19(14) 4_556 6_566 ?
O8 Gd1 C24 25.06(13) 4_556 4_556 ?
O8 Gd1 C8 84.43(15) 4_556 2_656 ?
O3 Gd1 Gd2 35.01(8) 2_656 . ?
O3 Gd1 C24 78.56(14) 2_656 4_556 ?
O3 Gd1 C8 25.97(13) 2_656 2_656 ?
O6 Gd1 Gd2 64.30(11) . . ?
O6 Gd1 O8 128.88(15) . 4_556 ?
O6 Gd1 O3 76.56(13) . 2_656 ?
O6 Gd1 O10 81.90(14) . 4_546 ?
O6 Gd1 O7 80.97(14) . 4_556 ?
O6 Gd1 O4 126.53(14) . 2_656 ?
O6 Gd1 N3 151.83(15) . 6_566 ?
O6 Gd1 C24 105.89(16) . 4_556 ?
O6 Gd1 C8 101.57(16) . 2_656 ?
O6 Gd1 O14 86.70(19) . . ?
O6 Gd1 O15 81.18(18) . . ?
O10 Gd1 Gd2 146.20(10) 4_546 . ?
O10 Gd1 O8 126.20(14) 4_546 4_556 ?
O10 Gd1 O3 138.45(14) 4_546 2_656 ?
O10 Gd1 O7 144.70(14) 4_546 4_556 ?
O10 Gd1 O4 129.17(14) 4_546 2_656 ?
O10 Gd1 N3 70.04(15) 4_546 6_566 ?
O10 Gd1 C24 142.13(16) 4_546 4_556 ?
O10 Gd1 C8 137.68(16) 4_546 2_656 ?
O10 Gd1 O14 71.89(17) 4_546 . ?
O10 Gd1 O15 73.06(16) 4_546 . ?
O7 Gd1 Gd2 34.48(9) 4_556 . ?
O7 Gd1 O3 65.46(12) 4_556 2_656 ?
O7 Gd1 C24 25.86(13) 4_556 4_556 ?
O7 Gd1 C8 76.23(15) 4_556 2_656 ?
O4 Gd1 Gd2 75.64(10) 2_656 . ?
O4 Gd1 O8 71.92(14) 2_656 4_556 ?
O4 Gd1 O3 50.98(12) 2_656 2_656 ?
O4 Gd1 O7 85.48(13) 2_656 4_556 ?
O4 Gd1 N3 73.15(15) 2_656 6_566 ?
O4 Gd1 C24 76.24(15) 2_656 4_556 ?
O4 Gd1 C8 25.18(14) 2_656 2_656 ?
N3 Gd1 Gd2 143.64(11) 6_566 . ?
N3 Gd1 O3 123.45(14) 6_566 2_656 ?
N3 Gd1 O7 123.95(14) 6_566 4_556 ?
N3 Gd1 C24 98.10(16) 6_566 4_556 ?
N3 Gd1 C8 97.59(16) 6_566 2_656 ?
C24 Gd1 Gd2 56.16(12) 4_556 . ?
C8 Gd1 Gd2 55.32(11) 2_656 . ?
C8 Gd1 C24 78.13(16) 2_656 4_556 ?
O14 Gd1 Gd2 105.24(16) . . ?
O14 Gd1 O8 68.29(15) . 4_556 ?
O14 Gd1 O3 140.21(18) . 2_656 ?
O14 Gd1 O7 76.50(17) . 4_556 ?
O14 Gd1 O4 139.22(16) . 2_656 ?
O14 Gd1 N3 87.0(2) . 6_566 ?
O14 Gd1 C24 71.67(17) . 4_556 ?
O14 Gd1 C8 149.80(17) . 2_656 ?
O14 Gd1 O15 144.15(17) . . ?
O15 Gd1 Gd2 99.59(12) . . ?
O15 Gd1 O8 142.69(16) . 4_556 ?
O15 Gd1 O3 68.85(15) . 2_656 ?
O15 Gd1 O7 133.60(15) . 4_556 ?
O15 Gd1 O4 71.86(16) . 2_656 ?
O15 Gd1 N3 88.05(17) . 6_566 ?
O15 Gd1 C24 144.15(17) . 4_556 ?
O15 Gd1 C8 66.04(17) . 2_656 ?
O3 Gd2 Gd1 37.86(9) 2_656 . ?
O3 Gd2 O2 130.32(13) 2_656 . ?
O3 Gd2 C40 98.00(15) 2_656 4_556 ?
O3 Gd2 C1 104.47(16) 2_656 . ?
O9 Gd2 Gd1 104.82(10) . . ?
O9 Gd2 O3 142.27(13) . 2_656 ?
O9 Gd2 O7 77.73(14) . 4_556 ?
O9 Gd2 O12 120.69(14) . 4_556 ?
O9 Gd2 O2 74.52(14) . . ?
O9 Gd2 O1 127.14(14) . . ?
O9 Gd2 O11 87.01(14) . 4_556 ?
O9 Gd2 O5 82.47(15) . . ?
O9 Gd2 C40 103.40(16) . 4_556 ?
O9 Gd2 C1 100.38(16) . . ?
O7 Gd2 Gd1 36.76(9) 4_556 . ?
O7 Gd2 O3 70.20(13) 4_556 2_656 ?
O7 Gd2 O2 150.43(14) 4_556 . ?
O7 Gd2 C40 93.55(15) 4_556 4_556 ?
O7 Gd2 C1 162.95(15) 4_556 . ?
O12 Gd2 Gd1 85.71(10) 4_556 . ?
O12 Gd2 O3 72.24(13) 4_556 2_656 ?
O12 Gd2 O7 78.70(14) 4_556 4_556 ?
O12 Gd2 O2 124.74(14) 4_556 . ?
O12 Gd2 O11 53.14(14) 4_556 4_556 ?
O12 Gd2 C40 26.63(14) 4_556 4_556 ?
O12 Gd2 C1 115.78(17) 4_556 . ?
O2 Gd2 Gd1 145.87(9) . . ?
O2 Gd2 C40 102.55(16) . 4_556 ?
O2 Gd2 C1 26.76(15) . . ?
O1 Gd2 Gd1 113.41(10) . . ?
O1 Gd2 O3 80.09(13) . 2_656 ?
O1 Gd2 O7 149.77(13) . 4_556 ?
O1 Gd2 O12 97.84(15) . 4_556 ?
O1 Gd2 O2 53.28(13) . . ?
O1 Gd2 O11 89.63(15) . 4_556 ?
O1 Gd2 C40 96.04(17) . 4_556 ?
O1 Gd2 C1 26.82(16) . . ?
O11 Gd2 Gd1 136.01(10) 4_556 . ?
O11 Gd2 O3 122.37(13) 4_556 2_656 ?
O11 Gd2 O7 110.68(14) 4_556 4_556 ?
O11 Gd2 O2 78.02(13) 4_556 . ?
O11 Gd2 C40 26.63(15) 4_556 4_556 ?
O11 Gd2 C1 85.99(16) 4_556 . ?
O5 Gd2 Gd1 67.95(10) . . ?
O5 Gd2 O3 77.31(13) . 2_656 ?
O5 Gd2 O7 88.24(14) . 4_556 ?
O5 Gd2 O12 149.38(14) . 4_556 ?
O5 Gd2 O2 78.28(14) . . ?
O5 Gd2 O1 79.72(15) . . ?
O5 Gd2 O11 155.89(14) . 4_556 ?
O5 Gd2 C40 174.10(17) . 4_556 ?
O5 Gd2 C1 74.73(16) . . ?
C40 Gd2 Gd1 110.53(12) 4_556 . ?
C1 Gd2 Gd1 131.03(12) . . ?
C1 Gd2 C40 103.32(18) . 4_556 ?
C24 O8 Gd1 94.9(3) . 4_546 ?
Gd2 O3 Gd1 107.13(14) 2_656 2_656 ?
C8 O3 Gd1 89.5(3) . 2_656 ?
C8 O3 Gd2 129.7(4) . 2_656 ?
C17 O6 Gd1 144.9(4) . . ?
C33 O10 Gd1 144.0(4) . 4_556 ?
C33 O9 Gd2 148.2(4) . . ?
Gd2 O7 Gd1 108.76(14) 4_546 4_546 ?
C24 O7 Gd1 92.6(3) . 4_546 ?
C24 O7 Gd2 133.9(4) . 4_546 ?
C40 O12 Gd2 93.9(4) . 4_546 ?
C1 O2 Gd2 89.3(3) . . ?
C1 O1 Gd2 95.3(4) . . ?
C8 O4 Gd1 96.8(3) . 2_656 ?
C40 O11 Gd2 93.6(4) . 4_546 ?
C17 O5 Gd2 137.6(4) . . ?
C15 N3 Gd1 127.4(4) . 6_565 ?
C15 N3 C16 101.8(5) . . ?
C16 N3 Gd1 130.4(4) . 6_565 ?
O8 C24 Gd1 60.1(3) . 4_546 ?
O8 C24 O7 121.4(5) . . ?
O8 C24 C20 120.5(5) . . ?
O7 C24 Gd1 61.5(3) . 4_546 ?
O7 C24 C20 118.0(5) . . ?
C20 C24 Gd1 172.7(4) . 4_546 ?
O10 C33 C34 115.4(5) . . ?
O9 C33 O10 126.4(5) . . ?
O9 C33 C34 118.2(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.7(6) . . ?
N2 N1 C12 122.3(5) . . ?
C15 N1 N2 109.1(5) . . ?
C15 N1 C12 128.6(6) . . ?
C21 C20 C24 120.0(5) . . ?
C21 C20 C19 119.7(5) . . ?
C19 C20 C24 120.2(5) . . ?
O6 C17 O5 123.6(5) . . ?
O6 C17 C18 119.0(5) . . ?
O5 C17 C18 117.3(5) . . ?
C39 C38 C40 118.9(5) . . ?
C37 C38 C39 120.7(6) . . ?
C37 C38 C40 120.4(6) . . ?
C16 N2 N1 102.5(5) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C34 119.0(5) . . ?
C34 C39 H39 120.5 . . ?
O3 C8 Gd1 64.5(3) . 2_656 ?
O3 C8 C4 118.3(5) . . ?
O4 C8 Gd1 58.0(3) . 2_656 ?
O4 C8 O3 121.9(5) . . ?
O4 C8 C4 119.6(5) . . ?
C4 C8 Gd1 168.0(4) . 2_656 ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C39 C34 C33 119.6(5) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 C39 119.3(6) . . ?
C5 C4 C8 118.9(5) . . ?
C3 C4 C8 120.6(5) . . ?
C3 C4 C5 120.3(6) . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 C23 119.8(5) . . ?
C23 C18 C17 119.6(5) . . ?
O12 C40 Gd2 59.5(3) . 4_546 ?
O12 C40 C38 120.1(5) . . ?
O11 C40 Gd2 59.8(3) . 4_546 ?
O11 C40 O12 118.9(5) . . ?
O11 C40 C38 121.0(5) . . ?
C38 C40 Gd2 172.2(4) . 4_546 ?
Gd1 O14 H14A 109.5 . . ?
Gd1 O14 H14B 109.1 . . ?
H14A O14 H14B 104.2 . . ?
O2 C1 Gd2 63.9(3) . . ?
O2 C1 O1 120.7(6) . . ?
O2 C1 C2 120.8(6) . . ?
O1 C1 Gd2 57.9(3) . . ?
O1 C1 C2 118.4(6) . . ?
C2 C1 Gd2 166.0(4) . . ?
N3 C15 N1 111.0(6) . . ?
N3 C15 H15 124.5 . . ?
N1 C15 H15 124.5 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(6) . . ?
C36 C35 H35 119.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
N5 N4 C28 123.0(7) . . ?
C31 N4 N5 110.4(7) . . ?
C31 N4 C28 126.5(8) . . ?
C21 C22 C23 118.1(6) . . ?
C21 C22 C25 122.0(6) . . ?
C23 C22 C25 119.8(6) . . ?
C13 C12 N1 120.0(6) . . ?
C11 C12 N1 120.0(6) . . ?
C11 C12 C13 120.0(6) . . ?
C18 C23 C22 120.4(6) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.8(6) . . ?
C6 C7 H7 119.1 . . ?
C14 C9 C6 122.6(6) . . ?
C10 C9 C6 120.8(6) . . ?
C10 C9 C14 116.5(6) . . ?
N8 N7 C44 121.3(7) . . ?
N8 N7 C47 108.5(7) . . ?
C47 N7 C44 130.1(8) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C7 119.3(6) . . ?
C7 C2 C1 120.1(6) . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.5(6) . . ?
C36 C37 H37 119.2 . . ?
C26 C25 C22 118.8(6) . . ?
C26 C25 C30 118.7(7) . . ?
C30 C25 C22 122.5(6) . . ?
C46 C41 C36 120.7(6) . . ?
C42 C41 C36 122.5(7) . . ?
C42 C41 C46 116.9(7) . . ?
C35 C36 C37 117.6(6) . . ?
C35 C36 C41 121.2(6) . . ?
C37 C36 C41 121.1(6) . . ?
C5 C6 C9 121.0(6) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C9 121.3(6) . . ?
C32 N5 N4 103.4(8) . . ?
N3 C16 H16 122.2 . . ?
N2 C16 N3 115.6(6) . . ?
N2 C16 H16 122.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C41 C46 H46 119.0 . . ?
C45 C46 C41 122.0(7) . . ?
C45 C46 H46 119.0 . . ?
C27 C28 N4 118.1(7) . . ?
C29 C28 N4 123.0(7) . . ?
C29 C28 C27 118.9(7) . . ?
C48 N8 N7 103.5(8) . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C44 119.1(8) . . ?
C44 C45 H45 120.5 . . ?
C45 C44 N7 119.4(8) . . ?
C43 C44 N7 120.8(8) . . ?
C43 C44 C45 119.7(7) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(8) . . ?
C26 C27 H27 119.6 . . ?
C25 C26 C27 120.5(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 122.4(7) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C48 N9 C47 104.7(9) . . ?
N6 C32 N5 113.9(8) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C25 C30 H30 120.6 . . ?
C29 C30 C25 118.8(8) . . ?
C29 C30 H30 120.6 . . ?
C28 C29 C30 122.0(8) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C44 C43 C42 121.3(8) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C32 N6 C31 103.2(8) . . ?
N8 C48 H48 123.0 . . ?
N9 C48 N8 113.9(9) . . ?
N9 C48 H48 123.0 . . ?
N7 C47 H47 125.3 . . ?
N9 C47 N7 109.3(9) . . ?
N9 C47 H47 125.3 . . ?
N4 C31 N6 109.1(9) . . ?
C49A O15 Gd1 148.5(11) . . ?
C49 O15 Gd1 120.4(9) . . ?
O15 C49A H49A 115.1 . . ?
O15 C49A N10A 129.7(19) . . ?
N10A C49A H49A 115.1 . . ?
C49A N10A C50A 126.4(17) . . ?
C49A N10A C51A 111.1(16) . . ?
C50A N10A C51A 121.9(18) . . ?
N10A C50A H50A 109.5 . . ?
N10A C50A H50B 109.5 . . ?
N10A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
N10A C51A H51A 109.5 . . ?
N10A C51A H51B 109.5 . . ?
N10A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O15 C49 H49 116.5 . . ?
O15 C49 N10 127.1(18) . . ?
N10 C49 H49 116.5 . . ?
C49 N10 C51 121.1(18) . . ?
C49 N10 C50 123.6(17) . . ?
C51 N10 C50 111.8(16) . . ?
N10 C51 H51D 109.5 . . ?
N10 C51 H51E 109.5 . . ?
N10 C51 H51F 109.5 . . ?
H51D C51 H51E 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
N10 C50 C50 102.8(15) . 2_656 ?
N10 C50 H50D 101.3 . . ?
N10 C50 H50E 109.1 . . ?
N10 C50 H50F 111.0 . . ?
C50 C50 H50D 69.4 2_656 . ?
C50 C50 H50E 147.5 2_656 . ?
C50 C50 H50F 34.4 2_656 . ?
H50D C50 H50E 108.9 . . ?
H50D C50 H50F 100.6 . . ?
H50E C50 H50F 123.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O8 C24 O7 5.5(6) 4_546 . . . ?
Gd1 O8 C24 C20 -171.6(5) 4_546 . . . ?
Gd1 O3 C8 O4 -8.9(6) 2_656 . . . ?
Gd1 O3 C8 C4 166.9(5) 2_656 . . . ?
Gd1 O6 C17 O5 0.3(12) . . . . ?
Gd1 O6 C17 C18 -179.0(5) . . . . ?
Gd1 O10 C33 O9 -25.8(11) 4_556 . . . ?
Gd1 O10 C33 C34 154.4(5) 4_556 . . . ?
Gd1 O7 C24 O8 -5.4(6) 4_546 . . . ?
Gd1 O7 C24 C20 171.7(5) 4_546 . . . ?
Gd1 O4 C8 O3 9.5(6) 2_656 . . . ?
Gd1 O4 C8 C4 -166.2(5) 2_656 . . . ?
Gd1 N3 C15 N1 -172.0(4) 6_565 . . . ?
Gd1 N3 C16 N2 171.8(5) 6_565 . . . ?
Gd1 C8 C4 C5 -89(2) 2_656 . . . ?
Gd1 C8 C4 C3 86(2) 2_656 . . . ?
Gd1 O15 C49A N10A 172.4(9) . . . . ?
Gd1 O15 C49 N10 150.0(15) . . . . ?
Gd2 O3 C8 Gd1 112.1(4) 2_656 . . 2_656 ?
Gd2 O3 C8 O4 103.2(6) 2_656 . . . ?
Gd2 O3 C8 C4 -81.0(6) 2_656 . . . ?
Gd2 O9 C33 O10 -88.1(9) . . . . ?
Gd2 O9 C33 C34 91.7(8) . . . . ?
Gd2 O7 C24 Gd1 -119.4(4) 4_546 . . 4_546 ?
Gd2 O7 C24 O8 -124.8(5) 4_546 . . . ?
Gd2 O7 C24 C20 52.3(7) 4_546 . . . ?
Gd2 O12 C40 O11 -7.4(6) 4_546 . . . ?
Gd2 O12 C40 C38 170.9(5) 4_546 . . . ?
Gd2 O2 C1 O1 -11.5(6) . . . . ?
Gd2 O2 C1 C2 165.0(5) . . . . ?
Gd2 O1 C1 O2 12.2(6) . . . . ?
Gd2 O1 C1 C2 -164.4(5) . . . . ?
Gd2 O11 C40 O12 7.4(6) 4_546 . . . ?
Gd2 O11 C40 C38 -170.9(5) 4_546 . . . ?
Gd2 O5 C17 O6 -15.7(10) . . . . ?
Gd2 O5 C17 C18 163.6(4) . . . . ?
Gd2 C1 C2 C3 -63(2) . . . . ?
Gd2 C1 C2 C7 114.9(17) . . . . ?
O8 C24 C20 C21 9.4(9) . . . . ?
O8 C24 C20 C19 -174.2(6) . . . . ?
O3 C8 C4 C5 170.4(6) . . . . ?
O3 C8 C4 C3 -14.4(9) . . . . ?
O6 C17 C18 C19 3.4(9) . . . . ?
O6 C17 C18 C23 179.5(6) . . . . ?
O10 C33 C34 C39 -164.2(6) . . . . ?
O10 C33 C34 C35 14.9(9) . . . . ?
O9 C33 C34 C39 15.9(9) . . . . ?
O9 C33 C34 C35 -165.0(6) . . . . ?
O7 C24 C20 C21 -167.8(6) . . . . ?
O7 C24 C20 C19 8.6(9) . . . . ?
O2 C1 C2 C3 -169.5(6) . . . . ?
O2 C1 C2 C7 8.8(9) . . . . ?
O1 C1 C2 C3 7.1(9) . . . . ?
O1 C1 C2 C7 -174.5(6) . . . . ?
O4 C8 C4 C5 -13.7(9) . . . . ?
O4 C8 C4 C3 161.5(6) . . . . ?
O5 C17 C18 C19 -175.9(6) . . . . ?
O5 C17 C18 C23 0.2(9) . . . . ?
C24 C20 C19 C18 -172.9(6) . . . . ?
C33 C34 C35 C36 177.8(6) . . . . ?
C21 C20 C19 C18 3.5(9) . . . . ?
C21 C22 C23 C18 2.9(10) . . . . ?
C21 C22 C25 C26 -29.8(11) . . . . ?
C21 C22 C25 C30 149.0(8) . . . . ?
N1 N2 C16 N3 0.2(9) . . . . ?
N1 C12 C13 C14 177.4(7) . . . . ?
N1 C12 C11 C10 -176.9(7) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C20 C21 C22 C25 177.6(6) . . . . ?
C20 C19 C18 C17 175.4(6) . . . . ?
C20 C19 C18 C23 -0.7(9) . . . . ?
C17 C18 C23 C22 -178.7(6) . . . . ?
C38 C39 C34 C33 -179.1(6) . . . . ?
C38 C39 C34 C35 1.7(9) . . . . ?
C38 C37 C36 C35 -1.1(11) . . . . ?
C38 C37 C36 C41 -176.6(7) . . . . ?
N2 N1 C15 N3 -0.6(9) . . . . ?
N2 N1 C12 C13 -6.5(11) . . . . ?
N2 N1 C12 C11 174.4(7) . . . . ?
C39 C38 C40 O12 -170.1(6) . . . . ?
C39 C38 C40 O11 8.3(9) . . . . ?
C39 C38 C37 C36 -0.1(11) . . . . ?
C39 C34 C35 C36 -3.1(10) . . . . ?
C8 C4 C5 C6 175.5(6) . . . . ?
C8 C4 C3 C2 -174.0(6) . . . . ?
C19 C18 C23 C22 -2.5(10) . . . . ?
C34 C35 C36 C37 2.8(11) . . . . ?
C34 C35 C36 C41 178.3(7) . . . . ?
C4 C5 C6 C7 -1.6(10) . . . . ?
C4 C5 C6 C9 -179.3(6) . . . . ?
C4 C3 C2 C1 177.2(5) . . . . ?
C4 C3 C2 C7 -1.2(9) . . . . ?
C40 C38 C39 C34 178.9(6) . . . . ?
C40 C38 C37 C36 -179.2(6) . . . . ?
C15 N3 C16 N2 -0.5(9) . . . . ?
C15 N1 N2 C16 0.2(8) . . . . ?
C15 N1 C12 C13 176.2(8) . . . . ?
C15 N1 C12 C11 -2.8(12) . . . . ?
C5 C4 C3 C2 1.2(9) . . . . ?
C3 C4 C5 C6 0.3(10) . . . . ?
N4 N5 C32 N6 -0.9(11) . . . . ?
N4 C28 C27 C26 174.3(8) . . . . ?
N4 C28 C29 C30 -176.2(8) . . . . ?
C22 C21 C20 C24 173.3(6) . . . . ?
C22 C21 C20 C19 -3.1(10) . . . . ?
C22 C25 C26 C27 -177.4(7) . . . . ?
C22 C25 C30 C29 175.5(7) . . . . ?
C12 N1 N2 C16 -177.5(7) . . . . ?
C12 N1 C15 N3 176.9(6) . . . . ?
C12 C13 C14 C9 -0.5(13) . . . . ?
C12 C11 C10 C9 -0.5(13) . . . . ?
C23 C22 C25 C26 147.8(7) . . . . ?
C23 C22 C25 C30 -33.3(11) . . . . ?
N7 N8 C48 N9 1.1(14) . . . . ?
N7 C44 C43 C42 176.8(8) . . . . ?
C2 C7 C6 C5 1.6(10) . . . . ?
C2 C7 C6 C9 179.2(6) . . . . ?
C37 C38 C39 C34 -0.1(10) . . . . ?
C37 C38 C40 O12 9.0(10) . . . . ?
C37 C38 C40 O11 -172.7(7) . . . . ?
C25 C22 C23 C18 -174.8(6) . . . . ?
C25 C30 C29 C28 1.7(14) . . . . ?
C41 C46 C45 C44 0.1(14) . . . . ?
C41 C42 C43 C44 0.6(14) . . . . ?
C36 C41 C46 C45 179.9(8) . . . . ?
C36 C41 C42 C43 179.8(8) . . . . ?
C6 C7 C2 C1 -178.6(6) . . . . ?
C6 C7 C2 C3 -0.2(10) . . . . ?
C6 C9 C14 C13 -176.6(7) . . . . ?
C6 C9 C10 C11 177.1(7) . . . . ?
N5 N4 C28 C27 124.2(9) . . . . ?
N5 N4 C28 C29 -55.3(13) . . . . ?
N5 N4 C31 N6 0.3(11) . . . . ?
N5 C32 N6 C31 1.0(12) . . . . ?
C16 N3 C15 N1 0.7(8) . . . . ?
C13 C12 C11 C10 4.1(13) . . . . ?
C46 C41 C36 C35 39.3(12) . . . . ?
C46 C41 C36 C37 -145.4(8) . . . . ?
C46 C41 C42 C43 -1.0(13) . . . . ?
C46 C45 C44 N7 -177.2(8) . . . . ?
C46 C45 C44 C43 -0.5(14) . . . . ?
C28 N4 N5 C32 -177.3(7) . . . . ?
C28 N4 C31 N6 177.8(8) . . . . ?
C28 C27 C26 C25 2.2(14) . . . . ?
N8 N7 C44 C45 171.8(9) . . . . ?
N8 N7 C44 C43 -4.9(14) . . . . ?
N8 N7 C47 N9 1.9(12) . . . . ?
C45 C44 C43 C42 0.2(15) . . . . ?
C44 N7 N8 C48 179.6(9) . . . . ?
C44 N7 C47 N9 -179.6(10) . . . . ?
C14 C9 C6 C5 -155.6(7) . . . . ?
C14 C9 C6 C7 26.9(11) . . . . ?
C14 C9 C10 C11 -3.4(12) . . . . ?
C27 C28 C29 C30 4.2(14) . . . . ?
C26 C25 C30 C29 -5.6(12) . . . . ?
C11 C12 C13 C14 -3.6(13) . . . . ?
C10 C9 C6 C5 23.9(11) . . . . ?
C10 C9 C6 C7 -153.7(7) . . . . ?
C10 C9 C14 C13 3.9(12) . . . . ?
C32 N6 C31 N4 -0.8(12) . . . . ?
C42 C41 C36 C35 -141.5(8) . . . . ?
C42 C41 C36 C37 33.8(12) . . . . ?
C42 C41 C46 C45 0.6(13) . . . . ?
C30 C25 C26 C27 3.7(12) . . . . ?
C29 C28 C27 C26 -6.1(14) . . . . ?
C48 N9 C47 N7 -1.2(13) . . . . ?
C47 N7 N8 C48 -1.8(12) . . . . ?
C47 N7 C44 C45 -6.6(16) . . . . ?
C47 N7 C44 C43 176.8(10) . . . . ?
C47 N9 C48 N8 0.0(15) . . . . ?
C31 N4 N5 C32 0.3(10) . . . . ?
C31 N4 C28 C27 -52.9(13) . . . . ?
C31 N4 C28 C29 127.5(11) . . . . ?
O15 C49A N10A C50A 179(2) . . . . ?
O15 C49A N10A C51A 8(3) . . . . ?
O15 C49 N10 C51 -8(3) . . . . ?
O15 C49 N10 C50 -165.0(16) . . . . ?
C49 N10 C50 C50 -17(2) . . . 2_656 ?
C51 N10 C50 C50 -175.5(17) . . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.023 0.130 0.071 28.8 0.0 ?
2 0.023 0.130 0.429 28.8 0.0 ?
3 0.000 0.407 0.750 421.0 101.2 ?
4 0.000 0.593 0.250 421.0 101.8 ?
5 -0.023 0.870 0.571 28.8 0.0 ?
6 0.023 0.870 0.929 28.8 0.0 ?
7 0.225 0.056 0.872 7.2 0.0 ?
8 0.225 0.944 0.372 7.2 0.0 ?
9 0.500 0.093 0.250 421.0 101.0 ?
10 0.500 0.907 0.750 421.0 100.4 ?
11 0.275 0.444 0.128 7.2 0.0 ?
12 0.275 0.556 0.628 7.2 0.0 ?
13 0.477 0.370 0.571 28.8 0.0 ?
14 0.477 0.630 0.071 28.8 0.0 ?
15 0.523 0.370 0.929 28.8 0.0 ?
16 0.523 0.630 0.429 28.8 0.0 ?
17 0.725 0.444 0.372 7.2 0.0 ?
18 0.725 0.556 0.872 7.2 0.0 ?
19 0.775 0.056 0.628 7.2 0.0 ?
20 0.775 0.944 0.128 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2018797'
loop_
_audit_author_name
_audit_author_address
'Gaopeng Li'
;Northewest Univeristy
China
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H36 N10 O14 Tb2'
_chemical_formula_sum            'C51 H36 N10 O14 Tb2'
_chemical_formula_weight         1330.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.558(2)
_cell_length_b                   13.7119(11)
_cell_length_c                   36.015(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.958(3)
_cell_angle_gamma                90
_cell_volume                     10936.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1002 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.7829. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9093
_reflns_number_total             10020
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+52.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C49A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C49A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C49A, N4A, C19, N4, C18A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(N4A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(N4)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=FVAR(1)
5.a Riding coordinates:
 C19(H19A,H19B,H19C), C19(H19D,H19E,H19F)
5.b Rotating group:
 O8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C51(H51), C21(H21), C6(H6), C24(H24), C3(H3), C14(H14), C8(H8), C26(H26),
 C40(H40), C13(H13), C38(H38), C11(H11), C31(H31), C10(H10), C16(H16), C15(H15),
  C42(H42), C28(H28), C48(H48), C34(H34), C43(H43), C47(H47), C33(H33),
 C29(H29), C45(H45), C46(H46), C32(H32), C18(H18), C18A(H18A)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb2 Tb 0.68103(2) 0.66541(2) 0.17450(2) 0.01405(5) Uani 1 1 d . . . . .
Tb1 Tb 0.66971(2) 0.43369(2) 0.24209(2) 0.01467(5) Uani 1 1 d . . . . .
O6 O 0.68835(12) 0.70121(17) 0.23782(6) 0.0235(5) Uani 1 1 d . . . . .
O11 O 0.76444(10) 0.41637(17) 0.27728(6) 0.0191(5) Uani 1 1 d . . . . .
O10 O 0.76236(11) 1.04015(16) 0.35687(6) 0.0218(5) Uani 1 1 d . . . . .
O13 O 0.63887(12) 0.34408(17) 0.18421(7) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.65545(11) 0.37814(17) 0.30580(7) 0.0216(5) Uani 1 1 d . . . . .
O9 O 0.73094(10) 0.50940(16) 0.20207(6) 0.0169(5) Uani 1 1 d . . . . .
O3 O 0.60955(10) 0.53983(16) 0.19687(6) 0.0175(5) Uani 1 1 d . . . . .
O12 O 0.69239(12) 0.83495(16) 0.17129(7) 0.0256(6) Uani 1 1 d . . . . .
O5 O 0.67317(12) 0.57729(16) 0.27478(7) 0.0241(6) Uani 1 1 d . . . . .
O2 O 0.57712(11) 0.42398(19) 0.26330(7) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.60758(11) 0.55774(18) 0.13602(7) 0.0246(6) Uani 1 1 d . . . . .
O14 O 0.83307(12) 0.75872(17) 0.26391(7) 0.0276(6) Uani 1 1 d . . . . .
O7 O 0.58354(12) 0.7352(2) 0.17200(9) 0.0364(7) Uani 1 1 d . U . . .
O8 O 0.78524(13) 0.7003(2) 0.18430(13) 0.0630(11) Uani 1 1 d . . . . .
H8A H 0.801940 0.696006 0.208828 0.095 Uiso 1 1 d GR . . . .
H8B H 0.790780 0.762831 0.178927 0.095 Uiso 1 1 d GR . . . .
N3 N 0.67298(14) 0.2835(2) 0.60590(8) 0.0217(6) Uani 1 1 d . . . . .
N1 N 0.65093(14) 0.2835(2) 0.54423(8) 0.0247(7) Uani 1 1 d . . . . .
C50 C 0.82337(16) 0.5040(2) 0.32766(10) 0.0213(8) Uani 1 1 d . . . . .
C51 C 0.82435(16) 0.5871(2) 0.30570(10) 0.0221(8) Uani 1 1 d . . . . .
H51 H 0.808731 0.585373 0.279280 0.027 Uiso 1 1 calc R . . . .
N2 N 0.69848(17) 0.2210(3) 0.55311(9) 0.0381(9) Uani 1 1 d . . . . .
N10 N 0.9737(2) 0.5992(3) 0.54112(11) 0.0529(11) Uani 1 1 d . . . . .
N5 N 0.6548(2) 0.6139(3) 0.51093(11) 0.0475(10) Uani 1 1 d . . . . .
N6 N 0.69109(19) 0.5609(3) 0.53789(11) 0.0517(11) Uani 1 1 d . . . . .
N7 N 0.6030(2) 0.5926(4) 0.55586(13) 0.0707(15) Uani 1 1 d . . . . .
N11 N 1.0191(2) 0.6610(4) 0.55519(12) 0.0655(13) Uani 1 1 d . . . . .
N12 N 0.9907(2) 0.5754(4) 0.60212(12) 0.0727(15) Uani 1 1 d . . . . .
N4 N 0.4954(3) 0.7137(6) 0.1967(3) 0.054(2) Uani 0.506(6) 1 d . U P A -1
C23 C 0.75390(15) 0.9840(2) 0.32917(9) 0.0183(7) Uani 1 1 d . . . . .
C21 C 0.71284(15) 0.8262(2) 0.29997(9) 0.0183(7) Uani 1 1 d . . . . .
H21 H 0.713701 0.852580 0.275690 0.022 Uiso 1 1 calc R . . . .
C20 C 0.69644(15) 0.7300(2) 0.30353(9) 0.0177(7) Uani 1 1 d . . . . .
C22 C 0.72801(15) 0.8840(2) 0.33193(10) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.41514(15) 0.5239(2) 0.33745(9) 0.0175(7) Uani 1 1 d . . . . .
C17 C 0.68487(15) 0.6649(2) 0.26915(9) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.60083(16) 0.4028(2) 0.29695(10) 0.0186(7) Uani 1 1 d . . . . .
C4 C 0.47315(15) 0.4691(2) 0.34619(9) 0.0184(7) Uani 1 1 d . . . . .
C35 C 0.79618(16) 0.4110(2) 0.30981(10) 0.0186(7) Uani 1 1 d . . . . .
C6 C 0.49555(16) 0.4366(3) 0.38272(10) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.472080 0.445232 0.401759 0.027 Uiso 1 1 calc R . . . .
C24 C 0.72323(17) 0.8470(3) 0.36707(10) 0.0244(8) Uani 1 1 d . . . . .
H24 H 0.732741 0.887412 0.388802 0.029 Uiso 1 1 calc R . . . .
C3 C 0.50672(15) 0.4553(2) 0.31795(9) 0.0189(7) Uani 1 1 d . . . . .
H3 H 0.491151 0.475448 0.292742 0.023 Uiso 1 1 calc R . . . .
C37 C 0.84807(16) 0.7630(2) 0.29959(10) 0.0214(8) Uani 1 1 d . . . . .
C25 C 0.70458(17) 0.7509(3) 0.37092(10) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.63680(18) 0.3181(3) 0.57591(10) 0.0261(8) Uani 1 1 d . . . . .
H14 H 0.604639 0.362300 0.576740 0.031 Uiso 1 1 calc R . . . .
C36 C 0.84859(17) 0.6732(3) 0.32297(10) 0.0235(8) Uani 1 1 d . . . . .
C2 C 0.56344(16) 0.4117(2) 0.32703(9) 0.0197(7) Uani 1 1 d . . . . .
C8 C 0.58566(16) 0.3805(3) 0.36361(10) 0.0235(8) Uani 1 1 d . . . . .
H8 H 0.624501 0.351325 0.369441 0.028 Uiso 1 1 calc R . . . .
C26 C 0.69323(16) 0.6922(2) 0.33888(10) 0.0209(7) Uani 1 1 d . . . . .
H26 H 0.683170 0.625432 0.341184 0.025 Uiso 1 1 calc R . . . .
C40 C 0.84781(19) 0.5071(3) 0.36593(11) 0.0309(9) Uani 1 1 d . . . . .
H40 H 0.847805 0.449494 0.380608 0.037 Uiso 1 1 calc R . . . .
C7 C 0.55198(17) 0.3914(3) 0.39196(10) 0.0235(8) Uani 1 1 d . . . . .
C13 C 0.70965(19) 0.2236(3) 0.59020(11) 0.0348(10) Uani 1 1 d . . . . .
H13 H 0.741015 0.186385 0.605037 0.042 Uiso 1 1 calc R . . . .
C9 C 0.57609(17) 0.3593(3) 0.43150(10) 0.0256(8) Uani 1 1 d . . . . .
C12 C 0.62470(18) 0.3069(3) 0.50591(10) 0.0266(8) Uani 1 1 d . . . . .
C39 C 0.8725(2) 0.5927(3) 0.38357(11) 0.0326(9) Uani 1 1 d . . . . .
C27 C 0.6962(2) 0.7138(3) 0.40833(10) 0.0308(9) Uani 1 1 d . . . . .
C38 C 0.87150(19) 0.6764(3) 0.36140(11) 0.0319(9) Uani 1 1 d . . . . .
H38 H 0.886692 0.736074 0.372813 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5818(2) 0.3793(3) 0.49872(11) 0.0401(11) Uani 1 1 d . . . . .
H11 H 0.568657 0.411638 0.519045 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6575(2) 0.5522(4) 0.56415(13) 0.0495(13) Uani 1 1 d . . . . .
H31 H 0.671439 0.519170 0.587367 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5579(2) 0.4046(3) 0.46180(11) 0.0395(11) Uani 1 1 d . . . . .
H10 H 0.528159 0.454497 0.457069 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6172(2) 0.2831(3) 0.43948(12) 0.0416(11) Uani 1 1 d . . . . .
H16 H 0.628628 0.247967 0.419221 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6725(2) 0.6469(3) 0.47686(12) 0.0423(11) Uani 1 1 d . . . . .
C15 C 0.6418(2) 0.2571(3) 0.47659(11) 0.0415(11) Uani 1 1 d . . . . .
H15 H 0.670288 0.205379 0.481576 0.050 Uiso 1 1 calc R . . . .
C42 C 0.8741(2) 0.5388(3) 0.45017(12) 0.0466(12) Uani 1 1 d . . . . .
H42 H 0.839677 0.499715 0.441076 0.056 Uiso 1 1 calc R . . . .
C41 C 0.8987(2) 0.5940(3) 0.42458(11) 0.0382(11) Uani 1 1 d . . . . .
C44 C 0.9489(2) 0.5951(3) 0.50153(12) 0.0461(12) Uani 1 1 d . . . . .
C28 C 0.7074(2) 0.6165(3) 0.41914(13) 0.0450(11) Uani 1 1 d . . . . .
H28 H 0.723555 0.573152 0.403048 0.054 Uiso 1 1 calc R . . . .
C48 C 0.9500(2) 0.6492(3) 0.43866(13) 0.0486(13) Uani 1 1 d . . . . .
H48 H 0.968051 0.687227 0.421739 0.058 Uiso 1 1 calc R . . . .
C34 C 0.6778(3) 0.7760(3) 0.43397(13) 0.0498(13) Uani 1 1 d . . . . .
H34 H 0.672997 0.843419 0.428062 0.060 Uiso 1 1 calc R . . . .
C43 C 0.8981(2) 0.5389(3) 0.48845(13) 0.0484(12) Uani 1 1 d . . . . .
H43 H 0.880130 0.501140 0.505474 0.058 Uiso 1 1 calc R . . . .
C47 C 0.9751(3) 0.6495(4) 0.47667(13) 0.0548(14) Uani 1 1 d . . . . .
H47 H 1.010286 0.686956 0.485746 0.066 Uiso 1 1 calc R . . . .
C33 C 0.6663(3) 0.7426(4) 0.46816(14) 0.0568(15) Uani 1 1 d . . . . .
H33 H 0.653969 0.786916 0.485493 0.068 Uiso 1 1 calc R . . . .
C29 C 0.6951(2) 0.5830(4) 0.45343(13) 0.0511(13) Uani 1 1 d . . . . .
H29 H 0.702194 0.516668 0.460596 0.061 Uiso 1 1 calc R . . . .
C45 C 1.0275(3) 0.6431(5) 0.59156(15) 0.0705(18) Uani 1 1 d . . . . .
H45 H 1.057540 0.675658 0.609304 0.085 Uiso 1 1 calc R . . . .
C46 C 0.9574(3) 0.5495(4) 0.56964(14) 0.0680(17) Uani 1 1 d . . . . .
H46 H 0.926191 0.502127 0.566751 0.082 Uiso 1 1 calc R . . . .
C32 C 0.6037(3) 0.6317(5) 0.52231(16) 0.0732(19) Uani 1 1 d . . . . .
H32 H 0.571234 0.668079 0.508163 0.088 Uiso 1 1 calc R . . . .
C19 C 0.4585(3) 0.7182(6) 0.1545(2) 0.096(2) Uani 1 1 d . U . . .
H19A H 0.415584 0.706757 0.154427 0.144 Uiso 0.506(6) 1 d R . P A -1
H19B H 0.473624 0.667917 0.139367 0.144 Uiso 0.506(6) 1 d R . P A -1
H19C H 0.463634 0.782577 0.143777 0.144 Uiso 0.506(6) 1 d R . P A -1
H19D H 0.450044 0.667867 0.172147 0.144 Uiso 0.494(6) 1 d R . P A 2
H19E H 0.481764 0.689637 0.136867 0.144 Uiso 0.494(6) 1 d R . P A 2
H19F H 0.420384 0.744237 0.140397 0.144 Uiso 0.494(6) 1 d R . P A 2
C18 C 0.5542(4) 0.7212(6) 0.2006(3) 0.042(2) Uani 0.506(6) 1 d . . P A -1
H18 H 0.577628 0.716335 0.225419 0.050 Uiso 0.506(6) 1 calc R . P A -1
C49 C 0.4663(5) 0.6887(10) 0.2284(4) 0.080(4) Uani 0.506(6) 1 d . U P A -1
H49A H 0.430179 0.729025 0.227433 0.120 Uiso 0.506(6) 1 calc GR . P A -1
H49B H 0.494479 0.700718 0.252261 0.120 Uiso 0.506(6) 1 calc GR . P A -1
H49C H 0.454829 0.619708 0.226835 0.120 Uiso 0.506(6) 1 calc GR . P A -1
C49A C 0.4595(7) 0.8702(11) 0.1894(4) 0.092(4) Uani 0.494(6) 1 d . U P A 2
H49D H 0.444192 0.845699 0.211312 0.137 Uiso 0.494(6) 1 calc GR . P A 2
H49E H 0.425429 0.889013 0.169462 0.137 Uiso 0.494(6) 1 calc GR . P A 2
H49F H 0.485253 0.927165 0.196837 0.137 Uiso 0.494(6) 1 calc GR . P A 2
N4A N 0.4934(4) 0.7966(8) 0.1757(3) 0.066(3) Uani 0.494(6) 1 d . U P A 2
C18A C 0.5531(4) 0.7935(7) 0.1822(3) 0.042(2) Uani 0.494(6) 1 d . U P A 2
H18A H 0.573404 0.845056 0.197079 0.050 Uiso 0.494(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O6 2.308(2) . ?
Tb2 O10 2.531(2) 4_645 ?
Tb2 O9 2.531(2) . ?
Tb2 O3 2.590(2) . ?
Tb2 O12 2.344(2) . ?
Tb2 O4 2.444(2) . ?
Tb2 O7 2.384(3) . ?
Tb2 O8 2.359(3) . ?
Tb2 N3 2.541(3) 6_565 ?
Tb2 C23 2.904(3) 4_645 ?
Tb2 C5 2.881(3) 2_655 ?
Tb1 O11 2.280(2) . ?
Tb1 O13 2.406(2) . ?
Tb1 O1 2.496(2) . ?
Tb1 O9 2.412(2) . ?
Tb1 O3 2.402(2) . ?
Tb1 O5 2.288(2) . ?
Tb1 O2 2.360(2) . ?
Tb1 O14 2.409(2) 4_645 ?
Tb1 C1 2.769(3) . ?
Tb1 C37 2.768(3) 4_645 ?
O6 C17 1.249(4) . ?
O11 C35 1.254(4) . ?
O10 C23 1.246(4) . ?
O13 C37 1.264(4) 4_645 ?
O1 C1 1.259(4) . ?
O9 C23 1.285(4) 4_645 ?
O3 C5 1.274(4) 2_655 ?
O12 C35 1.245(4) 4_655 ?
O5 C17 1.254(4) . ?
O2 C1 1.262(4) . ?
O4 C5 1.256(4) 2_655 ?
O14 C37 1.266(4) . ?
O7 C18 1.340(9) . ?
O7 C18A 1.158(9) . ?
O8 H8A 0.8941 . ?
O8 H8B 0.8931 . ?
N3 C14 1.313(5) . ?
N3 C13 1.362(5) . ?
N1 N2 1.363(4) . ?
N1 C14 1.329(5) . ?
N1 C12 1.431(4) . ?
C50 C51 1.390(5) . ?
C50 C35 1.506(5) . ?
C50 C40 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C36 1.397(5) . ?
N2 C13 1.312(5) . ?
N10 N11 1.353(6) . ?
N10 C44 1.430(5) . ?
N10 C46 1.340(7) . ?
N5 N6 1.356(5) . ?
N5 C30 1.434(5) . ?
N5 C32 1.319(7) . ?
N6 C31 1.325(6) . ?
N7 C31 1.331(7) . ?
N7 C32 1.324(6) . ?
N11 C45 1.310(7) . ?
N12 C45 1.347(8) . ?
N12 C46 1.313(6) . ?
N4 C19 1.588(11) . ?
N4 C18 1.312(11) . ?
N4 C49 1.462(13) . ?
C23 C22 1.501(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C21 C22 1.386(5) . ?
C20 C17 1.508(4) . ?
C20 C26 1.389(5) . ?
C22 C24 1.387(5) . ?
C5 C4 1.490(5) . ?
C1 C2 1.499(5) . ?
C4 C6 1.390(5) . ?
C4 C3 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(5) . ?
C37 C36 1.490(5) . ?
C25 C26 1.390(5) . ?
C25 C27 1.486(5) . ?
C14 H14 0.9500 . ?
C36 C38 1.383(5) . ?
C2 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(5) . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.400(5) . ?
C7 C9 1.491(5) . ?
C13 H13 0.9500 . ?
C9 C10 1.384(5) . ?
C9 C16 1.390(6) . ?
C12 C11 1.377(6) . ?
C12 C15 1.373(5) . ?
C39 C38 1.396(5) . ?
C39 C41 1.483(5) . ?
C27 C28 1.399(6) . ?
C27 C34 1.377(6) . ?
C38 H38 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(5) . ?
C31 H31 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.393(6) . ?
C30 C33 1.349(6) . ?
C30 C29 1.380(7) . ?
C15 H15 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.388(6) . ?
C42 C43 1.382(6) . ?
C41 C48 1.394(6) . ?
C44 C43 1.388(7) . ?
C44 C47 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(6) . ?
C43 H43 0.9500 . ?
C47 H47 0.9500 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C32 H32 0.9500 . ?
C19 H19A 0.9803 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9799 . ?
C19 H19D 0.9802 . ?
C19 H19E 0.9798 . ?
C19 H19F 0.9800 . ?
C19 N4A 1.458(12) . ?
C18 H18 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C49A N4A 1.411(16) . ?
N4A C18A 1.324(12) . ?
C18A H18A 0.9500 . ?

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
O6 Tb2 O10 129.65(8) . 4_645 ?
O6 Tb2 O9 81.33(8) . . ?
O6 Tb2 O3 76.46(8) . . ?
O6 Tb2 O12 81.36(8) . . ?
O6 Tb2 O4 127.04(8) . . ?
O6 Tb2 O7 81.04(10) . . ?
O6 Tb2 O8 85.82(12) . . ?
O6 Tb2 N3 151.71(9) . 6_565 ?
O6 Tb2 C23 106.58(9) . 4_645 ?
O6 Tb2 C5 101.61(9) . 2_655 ?
O10 Tb2 O3 94.85(7) 4_645 . ?
O10 Tb2 N3 72.66(8) 4_645 6_565 ?
O10 Tb2 C23 25.33(8) 4_645 4_645 ?
O10 Tb2 C5 84.59(9) 4_645 2_655 ?
O9 Tb2 O10 51.46(7) . 4_645 ?
O9 Tb2 O3 64.71(7) . . ?
O9 Tb2 N3 123.97(8) . 6_565 ?
O9 Tb2 C23 26.20(8) . 4_645 ?
O9 Tb2 C5 75.85(8) . 2_655 ?
O3 Tb2 C23 78.15(8) . 4_645 ?
O3 Tb2 C5 26.25(8) . 2_655 ?
O12 Tb2 O10 125.58(9) . 4_645 ?
O12 Tb2 O9 144.40(8) . . ?
O12 Tb2 O3 139.03(8) . . ?
O12 Tb2 O4 129.78(9) . . ?
O12 Tb2 O7 73.07(10) . . ?
O12 Tb2 O8 72.01(10) . . ?
O12 Tb2 N3 70.53(9) . 6_565 ?
O12 Tb2 C23 141.85(10) . 4_645 ?
O12 Tb2 C5 138.31(9) . 2_655 ?
O4 Tb2 O10 71.47(8) . 4_645 ?
O4 Tb2 O9 85.12(8) . . ?
O4 Tb2 O3 51.66(7) . . ?
O4 Tb2 N3 72.53(9) . 6_565 ?
O4 Tb2 C23 75.57(9) . 4_645 ?
O4 Tb2 C5 25.63(8) . 2_655 ?
O7 Tb2 O10 142.70(9) . 4_645 ?
O7 Tb2 O9 133.82(8) . . ?
O7 Tb2 O3 69.77(8) . . ?
O7 Tb2 O4 72.54(9) . . ?
O7 Tb2 N3 87.57(10) . 6_565 ?
O7 Tb2 C23 144.34(10) . 4_645 ?
O7 Tb2 C5 66.53(9) . 2_655 ?
O8 Tb2 O10 68.37(9) . 4_645 ?
O8 Tb2 O9 75.90(10) . . ?
O8 Tb2 O3 138.59(11) . . ?
O8 Tb2 O4 139.14(10) . . ?
O8 Tb2 O7 144.11(10) . . ?
O8 Tb2 N3 88.53(13) . 6_565 ?
O8 Tb2 C23 71.49(10) . 4_645 ?
O8 Tb2 C5 149.27(10) . 2_655 ?
N3 Tb2 O3 123.52(8) 6_565 . ?
N3 Tb2 C23 97.78(9) 6_565 4_645 ?
N3 Tb2 C5 97.35(9) 6_565 2_655 ?
C5 Tb2 C23 77.82(9) 2_655 4_645 ?
O11 Tb1 O13 120.97(8) . . ?
O11 Tb1 O1 74.22(8) . . ?
O11 Tb1 O9 78.14(8) . . ?
O11 Tb1 O3 142.08(8) . . ?
O11 Tb1 O5 82.35(9) . . ?
O11 Tb1 O2 127.42(8) . . ?
O11 Tb1 O14 87.24(8) . 4_645 ?
O11 Tb1 C1 100.43(9) . . ?
O11 Tb1 C37 103.72(9) . 4_645 ?
O13 Tb1 O1 125.04(8) . . ?
O13 Tb1 O9 78.82(8) . . ?
O13 Tb1 O14 54.21(8) . 4_645 ?
O13 Tb1 C1 115.54(10) . . ?
O13 Tb1 C37 27.14(9) . 4_645 ?
O1 Tb1 C1 27.04(9) . . ?
O1 Tb1 C37 102.11(9) . 4_645 ?
O9 Tb1 O1 150.35(8) . . ?
O9 Tb1 C1 162.75(9) . . ?
O9 Tb1 C37 94.60(9) . 4_645 ?
O3 Tb1 O13 71.88(8) . . ?
O3 Tb1 O1 130.78(8) . . ?
O3 Tb1 O9 69.40(8) . . ?
O3 Tb1 O14 122.75(8) . 4_645 ?
O3 Tb1 C1 104.78(9) . . ?
O3 Tb1 C37 98.03(9) . 4_645 ?
O5 Tb1 O13 149.47(8) . . ?
O5 Tb1 O1 77.72(8) . . ?
O5 Tb1 O9 88.27(8) . . ?
O5 Tb1 O3 77.71(8) . . ?
O5 Tb1 O2 80.08(9) . . ?
O5 Tb1 O14 154.31(8) . 4_645 ?
O5 Tb1 C1 74.54(9) . . ?
O5 Tb1 C37 173.70(10) . 4_645 ?
O2 Tb1 O13 97.11(9) . . ?
O2 Tb1 O1 53.74(8) . . ?
O2 Tb1 O9 149.32(8) . . ?
O2 Tb1 O3 80.38(8) . . ?
O2 Tb1 O14 87.90(9) . 4_645 ?
O2 Tb1 C1 27.01(9) . . ?
O2 Tb1 C37 94.70(10) . 4_645 ?
O14 Tb1 O1 76.86(8) 4_645 . ?
O14 Tb1 O9 112.53(8) 4_645 . ?
O14 Tb1 C1 84.43(9) 4_645 . ?
O14 Tb1 C37 27.20(9) 4_645 4_645 ?
C37 Tb1 C1 102.38(10) 4_645 . ?
C17 O6 Tb2 143.4(2) . . ?
C35 O11 Tb1 146.5(2) . . ?
C23 O10 Tb2 94.3(2) . 4_655 ?
C37 O13 Tb1 92.6(2) 4_645 . ?
C1 O1 Tb1 88.64(19) . . ?
Tb1 O9 Tb2 109.61(8) . . ?
C23 O9 Tb2 93.36(18) 4_645 . ?
C23 O9 Tb1 133.2(2) 4_645 . ?
Tb1 O3 Tb2 107.98(8) . . ?
C5 O3 Tb2 89.73(19) 2_655 . ?
C5 O3 Tb1 129.8(2) 2_655 . ?
C35 O12 Tb2 144.7(2) 4_655 . ?
C17 O5 Tb1 136.8(2) . . ?
C1 O2 Tb1 94.8(2) . . ?
C5 O4 Tb2 97.0(2) 2_655 . ?
C37 O14 Tb1 92.4(2) . 4_655 ?
C18 O7 Tb2 120.0(4) . . ?
C18A O7 Tb2 149.6(6) . . ?
Tb2 O8 H8A 110.8 . . ?
Tb2 O8 H8B 109.8 . . ?
H8A O8 H8B 103.1 . . ?
C14 N3 Tb2 128.2(2) . 6_566 ?
C14 N3 C13 102.0(3) . . ?
C13 N3 Tb2 129.3(2) . 6_566 ?
N2 N1 C12 122.0(3) . . ?
C14 N1 N2 109.2(3) . . ?
C14 N1 C12 128.7(3) . . ?
C51 C50 C35 120.1(3) . . ?
C40 C50 C51 119.7(3) . . ?
C40 C50 C35 120.2(3) . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C36 119.1(3) . . ?
C36 C51 H51 120.4 . . ?
C13 N2 N1 102.2(3) . . ?
N11 N10 C44 121.5(4) . . ?
C46 N10 N11 109.2(4) . . ?
C46 N10 C44 129.3(5) . . ?
N6 N5 C30 123.7(4) . . ?
C32 N5 N6 108.7(4) . . ?
C32 N5 C30 127.6(4) . . ?
C31 N6 N5 102.2(4) . . ?
C32 N7 C31 101.7(4) . . ?
C45 N11 N10 102.2(5) . . ?
C46 N12 C45 102.3(5) . . ?
C18 N4 C19 115.8(8) . . ?
C18 N4 C49 122.0(9) . . ?
C49 N4 C19 121.7(7) . . ?
O10 C23 Tb2 60.34(17) . 4_655 ?
O10 C23 O9 120.5(3) . 4_655 ?
O10 C23 C22 120.9(3) . . ?
O9 C23 Tb2 60.44(16) 4_655 4_655 ?
O9 C23 C22 118.5(3) 4_655 . ?
C22 C23 Tb2 172.7(2) . 4_655 ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C20 C17 119.7(3) . . ?
C21 C20 C26 120.2(3) . . ?
C26 C20 C17 120.0(3) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 C24 119.9(3) . . ?
C24 C22 C23 119.6(3) . . ?
O3 C5 Tb2 64.01(17) 2_655 2_655 ?
O3 C5 C4 119.7(3) 2_655 . ?
O4 C5 Tb2 57.33(17) 2_655 2_655 ?
O4 C5 O3 120.6(3) 2_655 2_655 ?
O4 C5 C4 119.6(3) 2_655 . ?
C4 C5 Tb2 167.8(2) . 2_655 ?
O6 C17 O5 125.4(3) . . ?
O6 C17 C20 118.3(3) . . ?
O5 C17 C20 116.3(3) . . ?
O1 C1 Tb1 64.32(18) . . ?
O1 C1 O2 121.4(3) . . ?
O1 C1 C2 119.8(3) . . ?
O2 C1 Tb1 58.16(17) . . ?
O2 C1 C2 118.8(3) . . ?
C2 C1 Tb1 166.5(2) . . ?
C6 C4 C5 120.6(3) . . ?
C6 C4 C3 119.8(3) . . ?
C3 C4 C5 119.5(3) . . ?
O11 C35 C50 117.6(3) . . ?
O12 C35 O11 125.6(3) 4_645 . ?
O12 C35 C50 116.8(3) 4_645 . ?
C4 C6 H6 119.4 . . ?
C4 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C22 C24 H24 119.6 . . ?
C22 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
O13 C37 Tb1 60.24(17) 4_655 4_655 ?
O13 C37 O14 120.2(3) 4_655 . ?
O13 C37 C36 119.3(3) 4_655 . ?
O14 C37 Tb1 60.37(17) . 4_655 ?
O14 C37 C36 120.5(3) . . ?
C36 C37 Tb1 171.7(3) . 4_655 ?
C24 C25 C27 120.3(3) . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 C27 121.3(3) . . ?
N3 C14 N1 111.3(3) . . ?
N3 C14 H14 124.3 . . ?
N1 C14 H14 124.3 . . ?
C51 C36 C37 119.1(3) . . ?
C38 C36 C51 120.8(3) . . ?
C38 C36 C37 120.1(3) . . ?
C3 C2 C1 118.9(3) . . ?
C8 C2 C1 120.7(3) . . ?
C8 C2 C3 120.4(3) . . ?
C2 C8 H8 119.5 . . ?
C2 C8 C7 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C20 C26 C25 120.7(3) . . ?
C20 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C50 C40 H40 119.1 . . ?
C50 C40 C39 121.7(3) . . ?
C39 C40 H40 119.1 . . ?
C6 C7 C9 120.6(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C9 121.2(3) . . ?
N3 C13 H13 122.4 . . ?
N2 C13 N3 115.1(3) . . ?
N2 C13 H13 122.4 . . ?
C10 C9 C7 120.7(3) . . ?
C10 C9 C16 117.4(3) . . ?
C16 C9 C7 121.8(3) . . ?
C11 C12 N1 119.4(3) . . ?
C15 C12 N1 120.3(3) . . ?
C15 C12 C11 120.3(4) . . ?
C40 C39 C41 120.8(3) . . ?
C38 C39 C40 117.9(3) . . ?
C38 C39 C41 121.3(3) . . ?
C28 C27 C25 122.1(4) . . ?
C34 C27 C25 120.2(4) . . ?
C34 C27 C28 117.8(4) . . ?
C36 C38 C39 120.6(3) . . ?
C36 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
N6 C31 N7 115.6(4) . . ?
N6 C31 H31 122.2 . . ?
N7 C31 H31 122.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C16 H16 119.3 . . ?
C9 C16 C15 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C33 C30 N5 118.2(4) . . ?
C33 C30 C29 120.7(4) . . ?
C29 C30 N5 121.2(4) . . ?
C12 C15 C16 119.4(4) . . ?
C12 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C43 C42 C41 122.2(4) . . ?
C42 C41 C39 121.4(4) . . ?
C42 C41 C48 117.6(4) . . ?
C48 C41 C39 121.0(4) . . ?
C43 C44 N10 120.0(4) . . ?
C47 C44 N10 119.5(4) . . ?
C47 C44 C43 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C41 C48 H48 119.4 . . ?
C47 C48 C41 121.2(5) . . ?
C47 C48 H48 119.4 . . ?
C27 C34 H34 119.3 . . ?
C27 C34 C33 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C44 C47 H47 120.1 . . ?
C48 C47 C44 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C30 C33 C34 120.0(4) . . ?
C30 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N11 C45 N12 115.6(5) . . ?
N11 C45 H45 122.2 . . ?
N12 C45 H45 122.2 . . ?
N10 C46 H46 124.7 . . ?
N12 C46 N10 110.6(5) . . ?
N12 C46 H46 124.7 . . ?
N5 C32 N7 111.8(5) . . ?
N5 C32 H32 124.1 . . ?
N7 C32 H32 124.1 . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.3 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N4A C19 H19D 109.5 . . ?
N4A C19 H19E 109.4 . . ?
N4A C19 H19F 109.6 . . ?
O7 C18 H18 117.8 . . ?
N4 C18 O7 124.5(9) . . ?
N4 C18 H18 117.8 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N4A C49A H49D 109.5 . . ?
N4A C49A H49E 109.5 . . ?
N4A C49A H49F 109.5 . . ?
C49A N4A C19 115.9(9) . . ?
C18A N4A C19 119.9(9) . . ?
C18A N4A C49A 124.1(11) . . ?
O7 C18A N4A 127.6(10) . . ?
O7 C18A H18A 116.2 . . ?
N4A C18A H18A 116.2 . . ?

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
_geom_hbond_publ_flag
O8 H8B O1 0.89 2.00 2.772(4) 143.1 4_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 O6 C17 O5 -0.5(6) . . . . ?
Tb2 O6 C17 C20 178.5(3) . . . . ?
Tb2 O10 C23 O9 -6.1(3) 4_655 . . 4_655 ?
Tb2 O10 C23 C22 171.7(3) 4_655 . . . ?
Tb2 O7 C18 N4 -146.7(7) . . . . ?
Tb2 O7 C18A N4A -169.4(6) . . . . ?
Tb2 N3 C14 N1 171.3(2) 6_566 . . . ?
Tb2 N3 C13 N2 -171.4(3) 6_566 . . . ?
Tb2 C5 C4 C6 86.3(11) 2_655 . . . ?
Tb2 C5 C4 C3 -90.0(11) 2_655 . . . ?
Tb1 O11 C35 O12 87.4(5) . . . 4_645 ?
Tb1 O11 C35 C50 -93.0(4) . . . . ?
Tb1 O1 C1 O2 11.7(3) . . . . ?
Tb1 O1 C1 C2 -165.5(3) . . . . ?
Tb1 O5 C17 O6 14.2(6) . . . . ?
Tb1 O5 C17 C20 -164.8(2) . . . . ?
Tb1 O2 C1 O1 -12.5(3) . . . . ?
Tb1 O2 C1 C2 164.8(3) . . . . ?
Tb1 O14 C37 O13 -7.5(4) 4_655 . . 4_655 ?
Tb1 O14 C37 C36 170.5(3) 4_655 . . . ?
Tb1 C1 C2 C3 64.4(11) . . . . ?
Tb1 C1 C2 C8 -113.1(10) . . . . ?
O10 C23 C22 C21 173.1(3) . . . . ?
O10 C23 C22 C24 -11.4(5) . . . . ?
O13 C37 C36 C51 169.1(3) 4_655 . . . ?
O13 C37 C36 C38 -9.3(6) 4_655 . . . ?
O1 C1 C2 C3 168.7(3) . . . . ?
O1 C1 C2 C8 -8.8(5) . . . . ?
O9 C23 C22 C21 -9.1(5) 4_655 . . . ?
O9 C23 C22 C24 166.4(3) 4_655 . . . ?
O3 C5 C4 C6 -169.0(3) 2_655 . . . ?
O3 C5 C4 C3 14.6(5) 2_655 . . . ?
O2 C1 C2 C3 -8.6(5) . . . . ?
O2 C1 C2 C8 173.9(3) . . . . ?
O4 C5 C4 C6 14.2(5) 2_655 . . . ?
O4 C5 C4 C3 -162.2(3) 2_655 . . . ?
O14 C37 C36 C51 -8.9(5) . . . . ?
O14 C37 C36 C38 172.6(4) . . . . ?
N1 N2 C13 N3 -0.3(5) . . . . ?
N1 C12 C11 C10 177.6(4) . . . . ?
N1 C12 C15 C16 -178.0(4) . . . . ?
C50 C51 C36 C37 -178.3(3) . . . . ?
C50 C51 C36 C38 0.1(6) . . . . ?
C50 C40 C39 C38 0.5(7) . . . . ?
C50 C40 C39 C41 -179.7(4) . . . . ?
C51 C50 C35 O11 -14.1(5) . . . . ?
C51 C50 C35 O12 165.5(3) . . . 4_645 ?
C51 C50 C40 C39 1.5(6) . . . . ?
C51 C36 C38 C39 1.9(6) . . . . ?
N2 N1 C14 N3 1.0(5) . . . . ?
N2 N1 C12 C11 -172.1(4) . . . . ?
N2 N1 C12 C15 8.4(6) . . . . ?
N10 N11 C45 N12 -0.7(8) . . . . ?
N10 C44 C43 C42 178.0(5) . . . . ?
N10 C44 C47 C48 -177.3(5) . . . . ?
N5 N6 C31 N7 1.6(6) . . . . ?
N5 C30 C33 C34 -174.4(5) . . . . ?
N5 C30 C29 C28 175.1(5) . . . . ?
N6 N5 C30 C33 -127.6(5) . . . . ?
N6 N5 C30 C29 52.6(7) . . . . ?
N6 N5 C32 N7 -0.4(7) . . . . ?
N11 N10 C44 C43 -172.9(5) . . . . ?
N11 N10 C44 C47 5.4(8) . . . . ?
N11 N10 C46 N12 -0.5(7) . . . . ?
C23 C22 C24 C25 -174.0(3) . . . . ?
C21 C20 C17 O6 -2.6(5) . . . . ?
C21 C20 C17 O5 176.5(3) . . . . ?
C21 C20 C26 C25 2.0(5) . . . . ?
C21 C22 C24 C25 1.5(6) . . . . ?
C20 C21 C22 C23 171.7(3) . . . . ?
C20 C21 C22 C24 -3.9(5) . . . . ?
C22 C21 C20 C17 -175.0(3) . . . . ?
C22 C21 C20 C26 2.1(5) . . . . ?
C22 C24 C25 C26 2.5(6) . . . . ?
C22 C24 C25 C27 -176.4(4) . . . . ?
C5 C4 C6 C7 -175.3(3) . . . . ?
C5 C4 C3 C2 174.4(3) . . . . ?
C17 C20 C26 C25 179.1(3) . . . . ?
C1 C2 C8 C7 177.9(3) . . . . ?
C4 C6 C7 C8 0.6(6) . . . . ?
C4 C6 C7 C9 178.4(3) . . . . ?
C4 C3 C2 C1 -176.2(3) . . . . ?
C4 C3 C2 C8 1.3(5) . . . . ?
C35 C50 C51 C36 178.6(3) . . . . ?
C35 C50 C40 C39 -178.9(4) . . . . ?
C6 C4 C3 C2 -2.0(5) . . . . ?
C6 C7 C9 C10 -26.1(6) . . . . ?
C6 C7 C9 C16 153.6(4) . . . . ?
C24 C25 C26 C20 -4.2(6) . . . . ?
C24 C25 C27 C28 -147.3(4) . . . . ?
C24 C25 C27 C34 31.4(6) . . . . ?
C3 C4 C6 C7 1.1(5) . . . . ?
C3 C2 C8 C7 0.4(6) . . . . ?
C37 C36 C38 C39 -179.7(4) . . . . ?
C25 C27 C28 C29 -175.7(4) . . . . ?
C25 C27 C34 C33 176.3(5) . . . . ?
C14 N3 C13 N2 0.9(5) . . . . ?
C14 N1 N2 C13 -0.4(5) . . . . ?
C14 N1 C12 C11 5.2(6) . . . . ?
C14 N1 C12 C15 -174.3(4) . . . . ?
C2 C8 C7 C6 -1.4(6) . . . . ?
C2 C8 C7 C9 -179.1(3) . . . . ?
C8 C7 C9 C10 151.6(4) . . . . ?
C8 C7 C9 C16 -28.7(6) . . . . ?
C26 C20 C17 O6 -179.7(3) . . . . ?
C26 C20 C17 O5 -0.6(5) . . . . ?
C26 C25 C27 C28 33.8(6) . . . . ?
C26 C25 C27 C34 -147.5(4) . . . . ?
C40 C50 C51 C36 -1.8(6) . . . . ?
C40 C50 C35 O11 166.3(3) . . . . ?
C40 C50 C35 O12 -14.1(5) . . . 4_645 ?
C40 C39 C38 C36 -2.2(7) . . . . ?
C40 C39 C41 C42 -35.5(7) . . . . ?
C40 C39 C41 C48 142.9(5) . . . . ?
C7 C9 C10 C11 -176.8(4) . . . . ?
C7 C9 C16 C15 176.5(4) . . . . ?
C13 N3 C14 N1 -1.1(4) . . . . ?
C9 C16 C15 C12 0.9(7) . . . . ?
C12 N1 N2 C13 177.4(4) . . . . ?
C12 N1 C14 N3 -176.6(4) . . . . ?
C12 C11 C10 C9 -0.3(7) . . . . ?
C39 C41 C48 C47 -179.0(5) . . . . ?
C27 C25 C26 C20 174.6(4) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C27 C34 C33 C30 -0.5(9) . . . . ?
C38 C39 C41 C42 144.4(5) . . . . ?
C38 C39 C41 C48 -37.2(7) . . . . ?
C11 C12 C15 C16 2.5(7) . . . . ?
C31 N7 C32 N5 1.3(7) . . . . ?
C10 C9 C16 C15 -3.8(7) . . . . ?
C16 C9 C10 C11 3.5(7) . . . . ?
C30 N5 N6 C31 176.9(4) . . . . ?
C30 N5 C32 N7 -177.9(5) . . . . ?
C15 C12 C11 C10 -2.8(7) . . . . ?
C42 C41 C48 C47 -0.5(8) . . . . ?
C41 C39 C38 C36 178.0(4) . . . . ?
C41 C42 C43 C44 -0.9(8) . . . . ?
C41 C48 C47 C44 -0.6(8) . . . . ?
C44 N10 N11 C45 179.1(5) . . . . ?
C44 N10 C46 N12 -178.8(5) . . . . ?
C28 C27 C34 C33 -5.0(8) . . . . ?
C34 C27 C28 C29 5.6(7) . . . . ?
C43 C42 C41 C39 179.7(5) . . . . ?
C43 C42 C41 C48 1.3(8) . . . . ?
C43 C44 C47 C48 1.1(8) . . . . ?
C47 C44 C43 C42 -0.3(8) . . . . ?
C33 C30 C29 C28 -4.7(8) . . . . ?
C29 C30 C33 C34 5.4(9) . . . . ?
C45 N12 C46 N10 0.1(7) . . . . ?
C46 N10 N11 C45 0.7(7) . . . . ?
C46 N10 C44 C43 5.2(9) . . . . ?
C46 N10 C44 C47 -176.4(6) . . . . ?
C46 N12 C45 N11 0.4(8) . . . . ?
C32 N5 N6 C31 -0.6(6) . . . . ?
C32 N5 C30 C33 49.5(8) . . . . ?
C32 N5 C30 C29 -130.3(6) . . . . ?
C32 N7 C31 N6 -1.8(7) . . . . ?
C19 N4 C18 O7 2.2(12) . . . . ?
C19 N4A C18A O7 2.7(16) . . . . ?
C49 N4 C18 O7 173.8(9) . . . . ?
C49A N4A C18A O7 179.7(11) . . . . ?

_platon_squeeze_details          ?
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 0.500 0.103 0.250 339 86 ' '
2 0.500 -0.103 0.750 339 86 ' '
3 0.965 0.128 0.067 19 1 ' '
4 0.035 0.128 0.433 19 1 ' '
5 0.000 0.397 0.750 339 86 ' '
6 0.465 0.372 0.567 19 1 ' '
7 0.535 0.372 0.933 19 1 ' '
8 0.000 0.603 0.250 339 86 ' '
9 0.465 0.628 0.067 19 1 ' '
10 0.535 0.628 0.433 19 1 ' '
11 0.965 0.872 0.567 19 1 ' '
12 0.035 0.872 0.933 19 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2018796'
loop_
_audit_author_name
_audit_author_address
'Gaopeng Li'
;Northewest Univeristy
China
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H36 Eu2 N10 O14'
_chemical_formula_sum            'C51 H36 Eu2 N10 O14'
_chemical_formula_weight         1316.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.509(3)
_cell_length_b                   13.7632(16)
_cell_length_c                   36.035(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.598(3)
_cell_angle_gamma                90
_cell_volume                     10973(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    158.99
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            76388
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      158.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9454
_reflns_number_total             10046
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     1174
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+41.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14A = O14-H14B
 0.87 with sigma of 0.02
 H14A-H14B
 1.38 with sigma of 0.04
 Eu1-H14A \\sim Eu1-H14B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C17 \\sim C20 \\sim C1 \\sim C19 \\sim C33 \\sim C2 \\sim C40 \\sim
C8 \\sim C18 \\sim C35 \\sim C7 \\sim C36 \\sim C3 \\sim C34 \\sim C15 \\sim
C23 \\sim C6 \\sim C4 \\sim C21 \\sim C22 \\sim C12 \\sim C5 \\sim C9 \\sim C37
\\sim C39 \\sim C25 \\sim C38 \\sim C16 \\sim C28 \\sim C13 \\sim C32 \\sim C11
\\sim C14 \\sim C10 \\sim C26 \\sim C27 \\sim C46 \\sim C43 \\sim C44 \\sim C45
\\sim C42 \\sim C30 \\sim C41 \\sim C29 \\sim C48 \\sim C47 \\sim C31 \\sim C49
\\sim C50 \\sim C51 \\sim C49A \\sim C50A \\sim C51A: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(N10A)=
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(1)
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(H51C)=Sof(N10)=FVAR(1)
5.a Riding coordinates:
 C50A(H50D,H50E,H50F)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C35(H35), C7(H7), C3(H3), C15(H15), C23(H23), C21(H21), C5(H5),
 C37(H37), C39(H39), C16(H16), C13(H13), C32(H32), C11(H11), C14(H14), C10(H10),
  C26(H26), C27(H27), C46(H46), C43(H43), C45(H45), C42(H42), C30(H30),
 C29(H29), C48(H48), C47(H47), C31(H31), C49(H49), C49A(H49A)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31733(2) 0.33111(2) 0.32606(2) 0.01049(4) Uani 1 1 d D . . . .
Eu2 Eu 0.32963(2) 0.56414(2) 0.25831(2) 0.01097(4) Uani 1 1 d . . . . .
O7 O 0.18908(9) 0.79553(14) 0.23790(5) 0.0199(4) Uani 1 1 d . . . . .
O9 O 0.23439(8) 0.58003(13) 0.22216(5) 0.0149(4) Uani 1 1 d . . . . .
O8 O 0.17287(9) 0.91910(13) 0.27468(5) 0.0196(4) Uani 1 1 d . . . . .
O1 O 0.38957(8) 0.45694(13) 0.30393(5) 0.0134(4) Uani 1 1 d . . . . .
O4 O 0.65463(8) 0.62006(14) 0.30535(5) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.13954(9) 0.15370(13) 0.18311(5) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.26677(8) 0.48706(13) 0.29840(5) 0.0143(4) Uani 1 1 d . . . . .
O3 O 0.57652(9) 0.57253(15) 0.26330(5) 0.0205(4) Uani 1 1 d . . . . .
O10 O 0.19462(10) 0.66113(13) 0.17018(5) 0.0212(4) Uani 1 1 d . . . . .
O11 O 0.16580(9) 0.23985(14) 0.23491(5) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.39142(9) 0.44003(14) 0.36486(5) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.25961(9) 0.45790(13) 0.35747(5) 0.0192(4) Uani 1 1 d . . . . .
O13 O 0.41602(9) 0.26082(16) 0.32803(7) 0.0322(5) Uani 1 1 d . . . . .
C24 C 0.18494(12) 0.83190(19) 0.26937(7) 0.0141(5) Uani 1 1 d . U . . .
N3 N 0.67382(11) 0.71982(16) 0.60450(6) 0.0180(5) Uani 1 1 d . . . . .
C17 C 0.25171(12) 0.51350(19) 0.32966(7) 0.0141(5) Uani 1 1 d . U . . .
C20 C 0.19614(12) 0.76738(19) 0.30361(7) 0.0145(5) Uani 1 1 d . U . . .
C1 C 0.41435(11) 0.47348(19) 0.33838(7) 0.0136(5) Uani 1 1 d . U . . .
N1 N 0.65055(11) 0.71845(18) 0.54291(6) 0.0207(5) Uani 1 1 d . . . . .
C19 C 0.21181(12) 0.67108(19) 0.30003(7) 0.0147(5) Uani 1 1 d . U . . .
H19 H 0.2126 0.6445 0.2758 0.018 Uiso 1 1 calc R U . . .
C33 C 0.20421(12) 0.58538(19) 0.18927(7) 0.0149(5) Uani 1 1 d . U . . .
C2 C 0.47237(12) 0.5277(2) 0.34663(7) 0.0159(5) Uani 1 1 d . U . . .
C40 C 0.15164(12) 0.2349(2) 0.19915(8) 0.0178(6) Uani 1 1 d . U . . .
C8 C 0.60000(12) 0.59424(19) 0.29680(7) 0.0144(5) Uani 1 1 d . U . . .
C18 C 0.22639(12) 0.61348(19) 0.33213(7) 0.0148(5) Uani 1 1 d . U . . .
C35 C 0.17562(12) 0.4097(2) 0.19311(8) 0.0182(5) Uani 1 1 d . U . . .
H35 H 0.1909 0.4113 0.2195 0.022 Uiso 1 1 calc R U . . .
C7 C 0.49449(13) 0.5611(2) 0.38293(7) 0.0185(6) Uani 1 1 d . U . . .
H7 H 0.4710 0.5526 0.4020 0.022 Uiso 1 1 calc R U . . .
C36 C 0.15153(13) 0.3243(2) 0.17596(8) 0.0203(6) Uani 1 1 d . U . . .
C3 C 0.50599(12) 0.54143(19) 0.31804(7) 0.0153(5) Uani 1 1 d . U . . .
H3 H 0.4905 0.5210 0.2930 0.018 Uiso 1 1 calc R U . . .
N2 N 0.69794(13) 0.7817(2) 0.55114(7) 0.0324(6) Uani 1 1 d . . . . .
C34 C 0.17707(13) 0.4925(2) 0.17138(7) 0.0187(6) Uani 1 1 d . U . . .
C15 C 0.63694(14) 0.6840(2) 0.57500(7) 0.0219(6) Uani 1 1 d . U . . .
H15 H 0.6050 0.6398 0.5764 0.026 Uiso 1 1 calc R U . . .
N4 N 0.15644(15) 0.8871(2) 0.51141(8) 0.0404(7) Uani 1 1 d . . . . .
N5 N 0.19211(15) 0.9412(2) 0.53749(8) 0.0441(8) Uani 1 1 d . . . . .
C23 C 0.22193(13) 0.6515(2) 0.36735(8) 0.0186(6) Uani 1 1 d . U . . .
H23 H 0.2308 0.6112 0.3891 0.022 Uiso 1 1 calc R U . . .
C6 C 0.55073(13) 0.6070(2) 0.39188(7) 0.0203(6) Uani 1 1 d . U . . .
C4 C 0.56241(12) 0.58536(19) 0.32687(7) 0.0156(5) Uani 1 1 d . U . . .
C21 C 0.19316(13) 0.8057(2) 0.33892(7) 0.0183(5) Uani 1 1 d . U . . .
H21 H 0.1831 0.8722 0.3411 0.022 Uiso 1 1 calc R U . . .
C22 C 0.20473(13) 0.7476(2) 0.37122(8) 0.0199(6) Uani 1 1 d . U . . .
C12 C 0.62408(14) 0.6941(2) 0.50504(7) 0.0221(6) Uani 1 1 d . U . . .
N7 N 0.02602(15) 0.4019(2) -0.04148(8) 0.0437(8) Uani 1 1 d . . . . .
C5 C 0.58485(13) 0.6174(2) 0.36321(7) 0.0197(6) Uani 1 1 d . U . . .
H5 H 0.6237 0.6467 0.3688 0.024 Uiso 1 1 calc R U . . .
O14 O 0.21215(13) 0.2961(2) 0.31654(12) 0.0722(10) Uani 1 1 d D U . . .
H14A H 0.2021(18) 0.244(3) 0.3265(14) 0.108 Uiso 1 1 d D U . . .
H14B H 0.1943(18) 0.293(4) 0.2935(7) 0.108 Uiso 1 1 d D U . . .
C9 C 0.57486(13) 0.6401(2) 0.43097(8) 0.0220(6) Uani 1 1 d . U . . .
N8 N -0.02006(16) 0.3411(3) -0.05552(9) 0.0530(9) Uani 1 1 d . . . . .
C37 C 0.12879(15) 0.3215(2) 0.13741(9) 0.0282(7) Uani 1 1 d . U . . .
H37 H 0.1136 0.2622 0.1259 0.034 Uiso 1 1 calc R U . . .
C39 C 0.15265(14) 0.4904(2) 0.13299(8) 0.0260(6) Uani 1 1 d . U . . .
H39 H 0.1526 0.5479 0.1184 0.031 Uiso 1 1 calc R U . . .
C25 C 0.19650(14) 0.7855(2) 0.40849(8) 0.0245(6) Uani 1 1 d . U . . .
C38 C 0.12819(15) 0.4050(2) 0.11549(8) 0.0286(7) Uani 1 1 d . U . . .
C16 C 0.70972(15) 0.7797(2) 0.58815(8) 0.0289(7) Uani 1 1 d . U . . .
H16 H 0.7411 0.8173 0.6026 0.035 Uiso 1 1 calc R U . . .
C28 C 0.17389(17) 0.8541(3) 0.47717(9) 0.0363(8) Uani 1 1 d . U . . .
C13 C 0.63984(15) 0.7443(2) 0.47523(8) 0.0315(7) Uani 1 1 d . U . . .
H13 H 0.6674 0.7971 0.4798 0.038 Uiso 1 1 calc R U . . .
C32 C 0.15948(18) 0.9510(3) 0.56399(9) 0.0402(9) Uani 1 1 d . U . . .
H32 H 0.1735 0.9855 0.5867 0.048 Uiso 1 1 calc R U . . .
C11 C 0.58229(15) 0.6201(3) 0.49843(8) 0.0311(7) Uani 1 1 d . U . . .
H11 H 0.5700 0.5874 0.5190 0.037 Uiso 1 1 calc R U . . .
C14 C 0.61513(15) 0.7173(3) 0.43856(8) 0.0314(7) Uani 1 1 d . U . . .
H14 H 0.6260 0.7524 0.4181 0.038 Uiso 1 1 calc R U . . .
C10 C 0.55820(14) 0.5936(3) 0.46160(8) 0.0298(7) Uani 1 1 d . U . . .
H10 H 0.5296 0.5422 0.4573 0.036 Uiso 1 1 calc R U . . .
C26 C 0.20751(17) 0.8824(2) 0.41889(9) 0.0354(7) Uani 1 1 d . U . . .
H26 H 0.2229 0.9253 0.4023 0.042 Uiso 1 1 calc R U . . .
C27 C 0.19633(18) 0.9173(3) 0.45327(10) 0.0413(8) Uani 1 1 d . U . . .
H27 H 0.2040 0.9834 0.4602 0.050 Uiso 1 1 calc R U . . .
C46 C 0.05031(18) 0.3493(3) 0.06062(9) 0.0399(8) Uani 1 1 d . U . . .
H46 H 0.0326 0.3108 0.0775 0.048 Uiso 1 1 calc R U . . .
C43 C 0.10151(18) 0.4603(3) 0.01097(9) 0.0399(8) Uani 1 1 d . U . . .
H43 H 0.1192 0.4985 -0.0061 0.048 Uiso 1 1 calc R U . . .
N9 N 0.00858(19) 0.4279(3) -0.10247(9) 0.0641(11) Uani 1 1 d . . . . .
C44 C 0.05073(17) 0.4044(3) -0.00213(9) 0.0384(8) Uani 1 1 d . U . . .
N6 N 0.10482(18) 0.9085(3) 0.55649(9) 0.0595(10) Uani 1 1 d . . . . .
C45 C 0.02483(19) 0.3497(3) 0.02265(10) 0.0455(9) Uani 1 1 d . U . . .
H45 H -0.0104 0.3123 0.0137 0.055 Uiso 1 1 calc R U . . .
C42 C 0.12627(18) 0.4601(2) 0.04901(9) 0.0378(8) Uani 1 1 d . U . . .
H42 H 0.1609 0.4987 0.0579 0.045 Uiso 1 1 calc R U . . .
C30 C 0.17742(17) 0.7238(3) 0.43434(9) 0.0370(8) Uani 1 1 d . U . . .
H30 H 0.1717 0.6568 0.4284 0.044 Uiso 1 1 calc R U . . .
C41 C 0.10147(16) 0.4045(2) 0.07452(9) 0.0328(7) Uani 1 1 d . U . . .
C29 C 0.16657(19) 0.7581(3) 0.46868(10) 0.0434(8) Uani 1 1 d . U . . .
H29 H 0.1541 0.7146 0.4862 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0285(2) 0.3596(4) -0.09203(11) 0.0585(11) Uani 1 1 d . U . . .
H48 H -0.0585 0.3273 -0.1098 0.070 Uiso 1 1 calc R U . . .
C47 C 0.0419(2) 0.4520(3) -0.07010(10) 0.0545(10) Uani 1 1 d . U . . .
H47 H 0.0733 0.4990 -0.0672 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1051(2) 0.8685(3) 0.52315(12) 0.0560(10) Uani 1 1 d . U . . .
H31 H 0.0728 0.8314 0.5094 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4468(3) 0.2025(5) 0.3183(2) 0.0341(15) Uani 0.489(4) 1 d . U P A 1
H49 H 0.4275 0.1497 0.3040 0.041 Uiso 0.489(4) 1 calc R U P A 1
C50 C 0.5423(4) 0.1277(8) 0.3115(3) 0.071(3) Uani 0.489(4) 1 d . U P A 1
H50A H 0.5156 0.0753 0.3001 0.106 Uiso 0.489(4) 1 calc R U P A 1
H50B H 0.5720 0.1016 0.3325 0.106 Uiso 0.489(4) 1 calc R U P A 1
H50C H 0.5634 0.1554 0.2925 0.106 Uiso 0.489(4) 1 calc R U P A 1
C51 C 0.5388(6) 0.2836(11) 0.3520(4) 0.051(2) Uani 0.489(4) 1 d . U P A 1
H51A H 0.5539 0.3339 0.3368 0.076 Uiso 0.489(4) 1 calc R U P A 1
H51B H 0.5727 0.2553 0.3696 0.076 Uiso 0.489(4) 1 calc R U P A 1
H51C H 0.5100 0.3125 0.3661 0.076 Uiso 0.489(4) 1 calc R U P A 1
N10 N 0.5068(3) 0.2030(5) 0.3255(2) 0.0470(18) Uani 0.489(4) 1 d . . P A 1
C49A C 0.4452(3) 0.2752(5) 0.2993(2) 0.0352(15) Uani 0.511(4) 1 d . U P A 2
H49A H 0.4218 0.2792 0.2745 0.042 Uiso 0.511(4) 1 calc R U P A 2
C50A C 0.5331(3) 0.3018(6) 0.2710(2) 0.0508(18) Uani 0.511(4) 1 d . U P A 2
H50D H 0.5627 0.3504 0.2833 0.076 Uiso 0.511(4) 1 d R U P A 2
H50E H 0.4994 0.3359 0.2546 0.076 Uiso 0.511(4) 1 d R U P A 2
H50F H 0.5608 0.2552 0.2614 0.076 Uiso 0.511(4) 1 d R U P A 2
N10A N 0.5041(3) 0.2841(4) 0.30306(19) 0.0430(16) Uani 0.511(4) 1 d . . P A 2
C51A C 0.5428(7) 0.2724(12) 0.3384(3) 0.063(3) Uani 0.511(4) 1 d . U P A 2
H51D H 0.5188 0.2715 0.3585 0.094 Uiso 0.511(4) 1 calc R U P A 2
H51E H 0.5715 0.3266 0.3426 0.094 Uiso 0.511(4) 1 calc R U P A 2
H51F H 0.5650 0.2111 0.3386 0.094 Uiso 0.511(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu2 4.0710(4) . ?
Eu1 O7 2.3347(18) 4_545 ?
Eu1 O1 2.5994(18) . ?
Eu1 O5 2.5453(18) . ?
Eu1 O10 2.3615(19) 4_545 ?
Eu1 O2 2.4748(19) . ?
Eu1 O6 2.5601(18) . ?
Eu1 O13 2.412(2) . ?
Eu1 N3 2.571(2) 5_666 ?
Eu1 C17 2.927(3) . ?
Eu1 C1 2.907(3) . ?
Eu1 O14 2.378(3) . ?
Eu2 O9 2.3050(18) . ?
Eu2 O8 2.3189(18) 4_545 ?
Eu2 O1 2.4257(17) . ?
Eu2 O4 2.5059(17) 2_655 ?
Eu2 O12 2.4327(19) 4 ?
Eu2 O5 2.4424(17) . ?
Eu2 O3 2.3848(19) 2_655 ?
Eu2 O11 2.4309(19) 4 ?
Eu2 C40 2.795(3) 4 ?
Eu2 C8 2.789(2) 2_655 ?
O7 Eu1 2.3346(18) 4 ?
O7 C24 1.259(3) . ?
O9 C33 1.255(3) . ?
O8 Eu2 2.3188(18) 4 ?
O8 C24 1.253(3) . ?
O1 C1 1.284(3) . ?
O4 Eu2 2.5059(17) 2_655 ?
O4 C8 1.262(3) . ?
O12 Eu2 2.4329(19) 4_545 ?
O12 C40 1.264(3) . ?
O5 C17 1.287(3) . ?
O3 Eu2 2.3849(19) 2_655 ?
O3 C8 1.261(3) . ?
O10 Eu1 2.3616(18) 4 ?
O10 C33 1.246(3) . ?
O11 Eu2 2.4309(19) 4_545 ?
O11 C40 1.271(3) . ?
O2 C1 1.253(3) . ?
O6 C17 1.247(3) . ?
O13 C49 1.156(7) . ?
O13 C49A 1.340(7) . ?
C24 C20 1.503(3) . ?
N3 Eu1 2.571(2) 5_666 ?
N3 C15 1.318(4) . ?
N3 C16 1.362(4) . ?
C17 C18 1.498(4) . ?
C20 C19 1.384(4) . ?
C20 C21 1.390(4) . ?
C1 C2 1.486(4) . ?
N1 N2 1.367(3) . ?
N1 C15 1.336(3) . ?
N1 C12 1.425(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(4) . ?
C33 C34 1.509(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.399(4) . ?
C40 Eu2 2.795(3) 4_545 ?
C40 C36 1.488(4) . ?
C8 Eu2 2.789(2) 2_655 ?
C8 C4 1.498(3) . ?
C18 C23 1.393(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C34 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.398(4) . ?
C36 C37 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
N2 C16 1.311(4) . ?
C34 C39 1.392(4) . ?
C15 H15 0.9500 . ?
N4 N5 1.344(4) . ?
N4 C28 1.435(4) . ?
N4 C31 1.327(5) . ?
N5 C32 1.314(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(4) . ?
C6 C5 1.403(4) . ?
C6 C9 1.485(4) . ?
C4 C5 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(4) . ?
C22 C25 1.484(4) . ?
C12 C13 1.378(4) . ?
C12 C11 1.377(4) . ?
N7 N8 1.356(4) . ?
N7 C44 1.425(4) . ?
N7 C47 1.343(5) . ?
C5 H5 0.9500 . ?
O14 H14A 0.845(19) . ?
O14 H14B 0.854(19) . ?
C9 C14 1.391(4) . ?
C9 C10 1.386(4) . ?
N8 C48 1.319(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.397(4) . ?
C25 C26 1.394(5) . ?
C25 C30 1.386(4) . ?
C38 C41 1.488(4) . ?
C16 H16 0.9500 . ?
C28 C27 1.383(5) . ?
C28 C29 1.360(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C32 H32 0.9500 . ?
C32 N6 1.344(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(4) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.383(5) . ?
C46 C41 1.393(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C43 C42 1.382(4) . ?
N9 C48 1.355(6) . ?
N9 C47 1.309(5) . ?
C44 C45 1.377(5) . ?
N6 C31 1.322(5) . ?
C45 H45 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.390(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C31 H31 0.9500 . ?
C49 H49 0.9500 . ?
C49 N10 1.327(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 N10 1.455(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 N10 1.551(15) . ?
C49A H49A 0.9500 . ?
C49A N10A 1.312(8) . ?
C50A C50A 1.921(17) 2_655 ?
C50A H50D 0.9898 . ?
C50A H50E 0.9900 . ?
C50A H50F 1.0008 . ?
C50A N10A 1.447(10) . ?
N10A C51A 1.415(15) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?

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
O7 Eu1 Eu2 64.65(5) 4_545 . ?
O7 Eu1 O1 76.43(6) 4_545 . ?
O7 Eu1 O5 81.27(6) 4_545 . ?
O7 Eu1 O10 82.05(7) 4_545 4_545 ?
O7 Eu1 O2 126.69(6) 4_545 . ?
O7 Eu1 O6 129.43(6) 4_545 . ?
O7 Eu1 O13 80.45(8) 4_545 . ?
O7 Eu1 N3 152.05(7) 4_545 5_666 ?
O7 Eu1 C17 106.47(7) 4_545 . ?
O7 Eu1 C1 101.56(7) 4_545 . ?
O7 Eu1 O14 86.33(11) 4_545 . ?
O1 Eu1 Eu2 34.48(4) . . ?
O1 Eu1 C17 77.96(6) . . ?
O1 Eu1 C1 26.22(6) . . ?
O5 Eu1 Eu2 34.47(4) . . ?
O5 Eu1 O1 65.03(6) . . ?
O5 Eu1 O6 51.07(5) . . ?
O5 Eu1 N3 124.07(6) . 5_666 ?
O5 Eu1 C17 26.02(6) . . ?
O5 Eu1 C1 76.15(7) . . ?
O10 Eu1 Eu2 146.70(5) 4_545 . ?
O10 Eu1 O1 139.62(6) 4_545 . ?
O10 Eu1 O5 144.13(6) 4_545 . ?
O10 Eu1 O2 129.77(7) 4_545 . ?
O10 Eu1 O6 125.28(7) 4_545 . ?
O10 Eu1 O13 73.44(7) 4_545 . ?
O10 Eu1 N3 70.33(7) 4_545 5_666 ?
O10 Eu1 C17 141.56(7) 4_545 . ?
O10 Eu1 C1 138.53(7) 4_545 . ?
O10 Eu1 O14 71.75(9) 4_545 . ?
O2 Eu1 Eu2 75.43(4) . . ?
O2 Eu1 O1 51.33(6) . . ?
O2 Eu1 O5 85.22(6) . . ?
O2 Eu1 O6 71.43(6) . . ?
O2 Eu1 N3 72.05(7) . 5_666 ?
O2 Eu1 C17 75.44(7) . . ?
O2 Eu1 C1 25.33(6) . . ?
O6 Eu1 Eu2 79.87(4) . . ?
O6 Eu1 O1 94.50(6) . . ?
O6 Eu1 N3 73.17(7) . 5_666 ?
O6 Eu1 C17 25.15(6) . . ?
O6 Eu1 C1 84.32(7) . . ?
O13 Eu1 Eu2 99.77(5) . . ?
O13 Eu1 O1 69.60(7) . . ?
O13 Eu1 O5 133.84(7) . . ?
O13 Eu1 O2 72.85(7) . . ?
O13 Eu1 O6 143.12(7) . . ?
O13 Eu1 N3 87.48(8) . 5_666 ?
O13 Eu1 C17 144.30(7) . . ?
O13 Eu1 C1 66.66(7) . . ?
N3 Eu1 Eu2 142.84(5) 5_666 . ?
N3 Eu1 O1 122.65(6) 5_666 . ?
N3 Eu1 C17 98.06(7) 5_666 . ?
N3 Eu1 C1 96.52(7) 5_666 . ?
C17 Eu1 Eu2 56.05(5) . . ?
C1 Eu1 Eu2 55.14(5) . . ?
C1 Eu1 C17 77.65(7) . . ?
O14 Eu1 Eu2 104.40(10) . . ?
O14 Eu1 O1 138.85(10) . . ?
O14 Eu1 O5 75.69(9) . . ?
O14 Eu1 O2 138.91(9) . . ?
O14 Eu1 O6 68.23(8) . . ?
O14 Eu1 O13 144.10(9) . . ?
O14 Eu1 N3 88.98(12) . 5_666 ?
O14 Eu1 C17 71.52(8) . . ?
O14 Eu1 C1 149.15(8) . . ?
O9 Eu2 Eu1 104.77(4) . . ?
O9 Eu2 O8 81.93(7) . 4_545 ?
O9 Eu2 O1 141.66(6) . . ?
O9 Eu2 O4 74.15(6) . 2_655 ?
O9 Eu2 O12 121.97(6) . 4 ?
O9 Eu2 O5 78.22(6) . . ?
O9 Eu2 O3 126.76(6) . 2_655 ?
O9 Eu2 O11 88.87(7) . 4 ?
O9 Eu2 C40 105.13(7) . 4 ?
O9 Eu2 C8 100.05(7) . 2_655 ?
O8 Eu2 Eu1 68.37(5) 4_545 . ?
O8 Eu2 O1 77.40(6) 4_545 . ?
O8 Eu2 O4 77.83(6) 4_545 2_655 ?
O8 Eu2 O12 149.01(6) 4_545 4 ?
O8 Eu2 O5 88.13(6) 4_545 . ?
O8 Eu2 O3 79.26(7) 4_545 2_655 ?
O8 Eu2 O11 154.76(6) 4_545 4 ?
O8 Eu2 C40 172.73(7) 4_545 4 ?
O8 Eu2 C8 74.11(7) 4_545 2_655 ?
O1 Eu2 Eu1 37.35(4) . . ?
O1 Eu2 O4 130.73(6) . 2_655 ?
O1 Eu2 O12 71.69(6) . 4 ?
O1 Eu2 O5 69.24(6) . . ?
O1 Eu2 O11 121.94(6) . 4 ?
O1 Eu2 C40 97.51(7) . 4 ?
O1 Eu2 C8 104.76(7) . 2_655 ?
O4 Eu2 Eu1 145.86(4) 2_655 . ?
O4 Eu2 C40 102.21(7) 2_655 4 ?
O4 Eu2 C8 26.91(7) 2_655 2_655 ?
O12 Eu2 Eu1 85.34(5) 4 . ?
O12 Eu2 O4 124.96(6) 4 2_655 ?
O12 Eu2 O5 79.09(6) 4 . ?
O12 Eu2 C40 26.86(7) 4 4 ?
O12 Eu2 C8 115.71(7) 4 2_655 ?
O5 Eu2 Eu1 36.14(4) . . ?
O5 Eu2 O4 150.42(6) . 2_655 ?
O5 Eu2 C40 94.94(7) . 4 ?
O5 Eu2 C8 162.19(7) . 2_655 ?
O3 Eu2 Eu1 113.33(5) 2_655 . ?
O3 Eu2 O1 80.50(6) 2_655 . ?
O3 Eu2 O4 53.37(6) 2_655 2_655 ?
O3 Eu2 O12 97.49(7) 2_655 4 ?
O3 Eu2 O5 149.14(6) 2_655 . ?
O3 Eu2 O11 87.76(7) 2_655 4 ?
O3 Eu2 C40 94.88(7) 2_655 4 ?
O3 Eu2 C8 26.78(7) 2_655 2_655 ?
O11 Eu2 Eu1 136.87(5) 4 . ?
O11 Eu2 O4 77.05(6) 4 2_655 ?
O11 Eu2 O12 53.75(6) 4 4 ?
O11 Eu2 O5 113.02(6) 4 . ?
O11 Eu2 C40 27.02(7) 4 4 ?
O11 Eu2 C8 84.53(7) 4 2_655 ?
C40 Eu2 Eu1 110.70(6) 4 . ?
C8 Eu2 Eu1 130.85(5) 2_655 . ?
C8 Eu2 C40 102.56(8) 2_655 4 ?
C24 O7 Eu1 143.58(17) . 4 ?
C33 O9 Eu2 145.56(17) . . ?
C24 O8 Eu2 137.02(17) . 4 ?
Eu2 O1 Eu1 108.17(7) . . ?
C1 O1 Eu1 90.36(14) . . ?
C1 O1 Eu2 129.48(16) . . ?
C8 O4 Eu2 89.17(14) . 2_655 ?
C40 O12 Eu2 92.75(16) . 4_545 ?
Eu2 O5 Eu1 109.39(6) . . ?
C17 O5 Eu1 93.80(15) . . ?
C17 O5 Eu2 132.01(16) . . ?
C8 O3 Eu2 94.79(16) . 2_655 ?
C33 O10 Eu1 143.85(17) . 4 ?
C40 O11 Eu2 92.66(16) . 4_545 ?
C1 O2 Eu1 96.99(15) . . ?
C17 O6 Eu1 94.13(15) . . ?
C49 O13 Eu1 150.4(4) . . ?
C49A O13 Eu1 119.9(3) . . ?
O7 C24 C20 118.4(2) . . ?
O8 C24 O7 124.9(2) . . ?
O8 C24 C20 116.6(2) . . ?
C15 N3 Eu1 127.43(18) . 5_666 ?
C15 N3 C16 102.3(2) . . ?
C16 N3 Eu1 129.80(18) . 5_666 ?
O5 C17 Eu1 60.18(13) . . ?
O5 C17 C18 118.4(2) . . ?
O6 C17 Eu1 60.72(13) . . ?
O6 C17 O5 120.5(2) . . ?
O6 C17 C18 121.0(2) . . ?
C18 C17 Eu1 172.17(18) . . ?
C19 C20 C24 119.8(2) . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 C24 119.9(2) . . ?
O1 C1 Eu1 63.42(13) . . ?
O1 C1 C2 119.4(2) . . ?
O2 C1 Eu1 57.68(13) . . ?
O2 C1 O1 120.3(2) . . ?
O2 C1 C2 120.2(2) . . ?
C2 C1 Eu1 167.73(18) . . ?
N2 N1 C12 122.0(2) . . ?
C15 N1 N2 109.4(2) . . ?
C15 N1 C12 128.5(2) . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
O9 C33 C34 117.4(2) . . ?
O10 C33 O9 125.4(2) . . ?
O10 C33 C34 117.2(2) . . ?
C7 C2 C1 120.3(2) . . ?
C7 C2 C3 120.0(2) . . ?
C3 C2 C1 119.7(2) . . ?
O12 C40 Eu2 60.39(13) . 4_545 ?
O12 C40 O11 120.3(2) . . ?
O12 C40 C36 119.8(2) . . ?
O11 C40 Eu2 60.32(14) . 4_545 ?
O11 C40 C36 119.9(2) . . ?
C36 C40 Eu2 171.2(2) . 4_545 ?
O4 C8 Eu2 63.93(13) . 2_655 ?
O4 C8 C4 120.1(2) . . ?
O3 C8 Eu2 58.43(13) . 2_655 ?
O3 C8 O4 121.2(2) . . ?
O3 C8 C4 118.7(2) . . ?
C4 C8 Eu2 166.77(18) . 2_655 ?
C19 C18 C17 120.5(2) . . ?
C19 C18 C23 119.8(2) . . ?
C23 C18 C17 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C2 C7 H7 119.4 . . ?
C2 C7 C6 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C35 C36 C40 119.3(2) . . ?
C37 C36 C40 120.0(3) . . ?
C37 C36 C35 120.6(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C16 N2 N1 102.2(2) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 C39 119.9(3) . . ?
C39 C34 C33 119.8(2) . . ?
N3 C15 N1 110.8(3) . . ?
N3 C15 H15 124.6 . . ?
N1 C15 H15 124.6 . . ?
N5 N4 C28 123.6(3) . . ?
C31 N4 N5 109.1(3) . . ?
C31 N4 C28 127.3(3) . . ?
C32 N5 N4 102.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.1(2) . . ?
C22 C23 H23 119.5 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 C9 121.0(2) . . ?
C5 C6 C9 120.9(3) . . ?
C3 C4 C8 118.9(2) . . ?
C5 C4 C8 120.1(2) . . ?
C5 C4 C3 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C25 120.5(2) . . ?
C21 C22 C25 121.2(3) . . ?
C13 C12 N1 120.4(3) . . ?
C11 C12 N1 119.4(3) . . ?
C11 C12 C13 120.1(3) . . ?
N8 N7 C44 121.2(3) . . ?
C47 N7 N8 108.9(3) . . ?
C47 N7 C44 129.9(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
Eu1 O14 H14A 116(3) . . ?
Eu1 O14 H14B 115(3) . . ?
H14A O14 H14B 105(4) . . ?
C14 C9 C6 122.1(3) . . ?
C10 C9 C6 120.6(3) . . ?
C10 C9 C14 117.3(3) . . ?
C48 N8 N7 102.3(3) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C34 C39 H39 119.4 . . ?
C34 C39 C38 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C26 C25 C22 122.3(3) . . ?
C30 C25 C22 119.9(3) . . ?
C30 C25 C26 117.8(3) . . ?
C37 C38 C39 118.4(3) . . ?
C37 C38 C41 121.2(3) . . ?
C39 C38 C41 120.4(3) . . ?
N3 C16 H16 122.3 . . ?
N2 C16 N3 115.3(3) . . ?
N2 C16 H16 122.3 . . ?
C27 C28 N4 121.7(3) . . ?
C29 C28 N4 117.3(3) . . ?
C29 C28 C27 120.9(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
N5 C32 H32 122.5 . . ?
N5 C32 N6 115.0(3) . . ?
N6 C32 H32 122.5 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C41 121.3(3) . . ?
C41 C46 H46 119.4 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(3) . . ?
C47 N9 C48 102.1(4) . . ?
C43 C44 N7 119.9(3) . . ?
C45 C44 N7 119.8(3) . . ?
C45 C44 C43 120.2(3) . . ?
C31 N6 C32 101.9(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.3(3) . . ?
C41 C42 H42 119.3 . . ?
C25 C30 H30 119.4 . . ?
C25 C30 C29 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C46 C41 C38 121.1(3) . . ?
C42 C41 C38 121.0(3) . . ?
C42 C41 C46 117.9(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
N8 C48 N9 115.3(4) . . ?
N8 C48 H48 122.3 . . ?
N9 C48 H48 122.3 . . ?
N7 C47 H47 124.3 . . ?
N9 C47 N7 111.3(4) . . ?
N9 C47 H47 124.3 . . ?
N4 C31 H31 124.5 . . ?
N6 C31 N4 111.1(4) . . ?
N6 C31 H31 124.5 . . ?
O13 C49 H49 117.2 . . ?
O13 C49 N10 125.6(7) . . ?
N10 C49 H49 117.2 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.5 . . ?
N10 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N10 C51 H51A 109.5 . . ?
N10 C51 H51B 109.5 . . ?
N10 C51 H51C 109.5 . . ?
C49 N10 C50 122.3(8) . . ?
C49 N10 C51 117.7(7) . . ?
C50 N10 C51 119.9(8) . . ?
O13 C49A H49A 117.9 . . ?
N10A C49A O13 124.2(6) . . ?
N10A C49A H49A 117.9 . . ?
C50A C50A H50D 135.6 2_655 . ?
C50A C50A H50E 29.6 2_655 . ?
C50A C50A H50F 99.7 2_655 . ?
H50D C50A H50E 109.0 . . ?
H50D C50A H50F 100.2 . . ?
H50E C50A H50F 123.5 . . ?
N10A C50A C50A 103.4(6) . 2_655 ?
N10A C50A H50D 97.0 . . ?
N10A C50A H50E 98.6 . . ?
N10A C50A H50F 124.9 . . ?
C49A N10A C50A 121.8(7) . . ?
C49A N10A C51A 121.8(8) . . ?
C51A N10A C50A 116.3(8) . . ?
N10A C51A H51D 109.5 . . ?
N10A C51A H51E 109.5 . . ?
N10A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O7 C24 O8 0.5(5) 4 . . . ?
Eu1 O7 C24 C20 -178.49(19) 4 . . . ?
Eu1 O1 C1 O2 -10.0(2) . . . . ?
Eu1 O1 C1 C2 166.5(2) . . . . ?
Eu1 O5 C17 O6 -6.9(3) . . . . ?
Eu1 O5 C17 C18 171.2(2) . . . . ?
Eu1 O10 C33 O9 -30.1(5) 4 . . . ?
Eu1 O10 C33 C34 149.6(2) 4 . . . ?
Eu1 O2 C1 O1 10.6(3) . . . . ?
Eu1 O2 C1 C2 -165.9(2) . . . . ?
Eu1 O6 C17 O5 6.9(3) . . . . ?
Eu1 O6 C17 C18 -171.2(2) . . . . ?
Eu1 O13 C49 N10 170.4(4) . . . . ?
Eu1 O13 C49A N10A 145.7(5) . . . . ?
Eu1 N3 C15 N1 -171.44(18) 5_666 . . . ?
Eu1 N3 C16 N2 171.5(2) 5_666 . . . ?
Eu1 C1 C2 C7 -91.1(8) . . . . ?
Eu1 C1 C2 C3 86.1(8) . . . . ?
Eu2 O9 C33 O10 -85.3(4) . . . . ?
Eu2 O9 C33 C34 94.9(3) . . . . ?
Eu2 O8 C24 O7 -15.0(4) 4 . . . ?
Eu2 O8 C24 C20 164.01(18) 4 . . . ?
Eu2 O1 C1 Eu1 114.15(17) . . . . ?
Eu2 O1 C1 O2 104.2(3) . . . . ?
Eu2 O1 C1 C2 -79.4(3) . . . . ?
Eu2 O4 C8 O3 -12.0(3) 2_655 . . . ?
Eu2 O4 C8 C4 165.7(2) 2_655 . . . ?
Eu2 O12 C40 O11 -7.8(3) 4_545 . . . ?
Eu2 O12 C40 C36 169.9(2) 4_545 . . . ?
Eu2 O5 C17 Eu1 -120.51(19) . . . . ?
Eu2 O5 C17 O6 -127.4(2) . . . . ?
Eu2 O5 C17 C18 50.7(3) . . . . ?
Eu2 O3 C8 O4 12.7(3) 2_655 . . . ?
Eu2 O3 C8 C4 -165.1(2) 2_655 . . . ?
Eu2 O11 C40 O12 7.8(3) 4_545 . . . ?
Eu2 O11 C40 C36 -169.9(2) 4_545 . . . ?
Eu2 C8 C4 C3 -65.2(9) 2_655 . . . ?
Eu2 C8 C4 C5 112.5(8) 2_655 . . . ?
O7 C24 C20 C19 1.3(4) . . . . ?
O7 C24 C20 C21 178.7(2) . . . . ?
O9 C33 C34 C35 12.4(4) . . . . ?
O9 C33 C34 C39 -168.5(3) . . . . ?
O8 C24 C20 C19 -177.7(2) . . . . ?
O8 C24 C20 C21 -0.4(4) . . . . ?
O1 C1 C2 C7 168.7(2) . . . . ?
O1 C1 C2 C3 -14.1(4) . . . . ?
O4 C8 C4 C3 -169.2(2) . . . . ?
O4 C8 C4 C5 8.4(4) . . . . ?
O12 C40 C36 C35 -168.0(3) . . . . ?
O12 C40 C36 C37 10.5(4) . . . . ?
O5 C17 C18 C19 8.7(4) . . . . ?
O5 C17 C18 C23 -166.3(2) . . . . ?
O3 C8 C4 C3 8.6(4) . . . . ?
O3 C8 C4 C5 -173.8(3) . . . . ?
O10 C33 C34 C35 -167.4(3) . . . . ?
O10 C33 C34 C39 11.8(4) . . . . ?
O11 C40 C36 C35 9.7(4) . . . . ?
O11 C40 C36 C37 -171.8(3) . . . . ?
O2 C1 C2 C7 -14.8(4) . . . . ?
O2 C1 C2 C3 162.4(3) . . . . ?
O6 C17 C18 C19 -173.2(3) . . . . ?
O6 C17 C18 C23 11.8(4) . . . . ?
O13 C49 N10 C50 -178.6(8) . . . . ?
O13 C49 N10 C51 5.5(12) . . . . ?
O13 C49A N10A C50A -178.6(6) . . . . ?
O13 C49A N10A C51A 4.4(13) . . . . ?
C24 C20 C19 C18 175.4(2) . . . . ?
C24 C20 C21 C22 -178.6(3) . . . . ?
C17 C18 C23 C22 173.1(3) . . . . ?
C20 C19 C18 C17 -171.5(2) . . . . ?
C20 C19 C18 C23 3.5(4) . . . . ?
C20 C21 C22 C23 2.8(4) . . . . ?
C20 C21 C22 C25 -174.6(3) . . . . ?
C1 C2 C7 C6 176.0(3) . . . . ?
C1 C2 C3 C4 -174.9(2) . . . . ?
N1 N2 C16 N3 0.2(4) . . . . ?
N1 C12 C13 C14 177.8(3) . . . . ?
N1 C12 C11 C10 -177.5(3) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C19 C18 C23 C22 -1.9(4) . . . . ?
C33 C34 C39 C38 178.8(3) . . . . ?
C2 C7 C6 C5 -0.8(4) . . . . ?
C2 C7 C6 C9 -178.3(3) . . . . ?
C2 C3 C4 C8 176.2(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C40 C36 C37 C38 179.7(3) . . . . ?
C8 C4 C5 C6 -178.2(3) . . . . ?
C18 C23 C22 C21 -1.3(4) . . . . ?
C18 C23 C22 C25 176.2(3) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C35 C34 C39 C38 -2.0(5) . . . . ?
C7 C2 C3 C4 2.4(4) . . . . ?
C7 C6 C5 C4 1.7(4) . . . . ?
C7 C6 C9 C14 -152.9(3) . . . . ?
C7 C6 C9 C10 27.8(5) . . . . ?
C36 C35 C34 C33 -178.7(3) . . . . ?
C36 C35 C34 C39 2.2(4) . . . . ?
C36 C37 C38 C39 2.0(5) . . . . ?
C36 C37 C38 C41 -177.2(3) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
N2 N1 C15 N3 -1.2(4) . . . . ?
N2 N1 C12 C13 -9.4(5) . . . . ?
N2 N1 C12 C11 171.0(3) . . . . ?
C34 C35 C36 C40 178.3(3) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C39 C38 C37 -0.1(5) . . . . ?
C34 C39 C38 C41 179.1(3) . . . . ?
C15 N3 C16 N2 -0.9(4) . . . . ?
C15 N1 N2 C16 0.6(4) . . . . ?
C15 N1 C12 C13 173.4(3) . . . . ?
C15 N1 C12 C11 -6.2(5) . . . . ?
N4 N5 C32 N6 -1.2(5) . . . . ?
N4 C28 C27 C26 -174.5(3) . . . . ?
N4 C28 C29 C30 174.1(4) . . . . ?
N5 N4 C28 C27 -51.2(5) . . . . ?
N5 N4 C28 C29 129.8(4) . . . . ?
N5 N4 C31 N6 0.0(5) . . . . ?
N5 C32 N6 C31 1.2(5) . . . . ?
C23 C22 C25 C26 149.1(3) . . . . ?
C23 C22 C25 C30 -30.7(5) . . . . ?
C6 C9 C14 C13 -176.5(3) . . . . ?
C6 C9 C10 C11 176.9(3) . . . . ?
C21 C20 C19 C18 -2.0(4) . . . . ?
C21 C22 C25 C26 -33.5(5) . . . . ?
C21 C22 C25 C30 146.7(3) . . . . ?
C22 C25 C26 C27 176.5(3) . . . . ?
C22 C25 C30 C29 -176.9(3) . . . . ?
C12 N1 N2 C16 -177.1(3) . . . . ?
C12 N1 C15 N3 176.2(3) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C12 C11 C10 C9 -0.4(5) . . . . ?
N7 N8 C48 N9 -0.2(6) . . . . ?
N7 C44 C45 C46 177.5(4) . . . . ?
C5 C6 C9 C14 29.7(5) . . . . ?
C5 C6 C9 C10 -149.6(3) . . . . ?
C9 C6 C5 C4 179.2(3) . . . . ?
N8 N7 C44 C43 173.8(4) . . . . ?
N8 N7 C44 C45 -4.8(6) . . . . ?
N8 N7 C47 N9 0.2(5) . . . . ?
C37 C38 C41 C46 36.1(5) . . . . ?
C37 C38 C41 C42 -144.8(4) . . . . ?
C39 C38 C41 C46 -143.0(4) . . . . ?
C39 C38 C41 C42 36.1(5) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C25 C30 C29 C28 0.9(6) . . . . ?
C16 N3 C15 N1 1.3(3) . . . . ?
C28 N4 N5 C32 -177.8(3) . . . . ?
C28 N4 C31 N6 178.4(4) . . . . ?
C13 C12 C11 C10 2.9(5) . . . . ?
C32 N6 C31 N4 -0.7(5) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C14 C9 C10 C11 -2.4(5) . . . . ?
C10 C9 C14 C13 2.8(5) . . . . ?
C26 C25 C30 C29 3.3(5) . . . . ?
C27 C28 C29 C30 -4.8(6) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C43 C42 C41 C38 -179.7(3) . . . . ?
C43 C42 C41 C46 -0.6(6) . . . . ?
C44 N7 N8 C48 -178.9(4) . . . . ?
C44 N7 C47 N9 179.0(4) . . . . ?
C44 C43 C42 C41 0.3(6) . . . . ?
C45 C46 C41 C38 179.1(4) . . . . ?
C45 C46 C41 C42 0.0(6) . . . . ?
C42 C43 C44 N7 -178.1(4) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C30 C25 C26 C27 -3.7(5) . . . . ?
C41 C46 C45 C44 0.9(6) . . . . ?
C29 C28 C27 C26 4.4(6) . . . . ?
C48 N9 C47 N7 -0.3(5) . . . . ?
C47 N7 N8 C48 0.0(5) . . . . ?
C47 N7 C44 C43 -4.9(7) . . . . ?
C47 N7 C44 C45 176.5(4) . . . . ?
C47 N9 C48 N8 0.3(6) . . . . ?
C31 N4 N5 C32 0.7(4) . . . . ?
C31 N4 C28 C27 130.6(5) . . . . ?
C31 N4 C28 C29 -48.3(6) . . . . ?
C50A C50A N10A C49A -2.0(7) 2_655 . . . ?
C50A C50A N10A C51A 175.1(8) 2_655 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.023 0.129 0.568 28.4 0.0 '1 ?'
2 0.023 0.129 0.932 28.4 0.0 '1 ?'
3 0.000 0.404 0.250 414.8 87.7 '2 ?'
4 0.000 0.596 0.750 414.8 88.0 '2 ?'
5 -0.023 0.871 0.068 28.4 0.0 '1 ?'
6 0.023 0.871 0.432 28.4 0.0 '1 ?'
7 0.225 0.056 0.372 7.2 0.0 ?
8 0.225 0.944 0.872 7.2 0.0 ?
9 0.500 0.096 0.750 414.8 88.0 '2 ?'
10 0.500 0.904 0.250 414.8 87.7 '2 ?'
11 0.275 0.444 0.628 7.2 0.0 ?
12 0.275 0.556 0.128 7.2 0.0 ?
13 0.477 0.371 0.068 28.4 0.0 '1 ?'
14 0.477 0.629 0.568 28.4 0.0 '1 ?'
15 0.523 0.371 0.432 28.4 0.0 '1 ?'
16 0.523 0.629 0.932 28.4 0.0 '1 ?'
17 0.725 0.444 0.872 7.2 0.0 ?
18 0.725 0.556 0.372 7.2 0.0 ?
19 0.775 0.056 0.128 7.2 0.0 ?
20 0.775 0.944 0.628 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
