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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1819440'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         'C92 H64 Gd2 N6 O14'
_chemical_formula_sum            'C92 H64 Gd2 N6 O14'
_chemical_formula_weight         1791.99
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.007(3)
_cell_length_b                   13.723(4)
_cell_length_c                   14.116(4)
_cell_angle_alpha                95.279(4)
_cell_angle_beta                 107.403(4)
_cell_angle_gamma                109.148(5)
_cell_volume                     1878.9(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24296
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7529
_reflns_number_total             8499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+0.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67852(2) 0.55255(2) 0.10804(2) 0.01463(5) Uani 1 1 d . . . . .
O1 O 0.55912(18) 0.52206(14) -0.07361(14) 0.0174(4) Uani 1 1 d . . . . .
O2 O 1.0936(3) 0.7049(2) 0.68706(18) 0.0423(6) Uani 1 1 d . . . . .
O3 O 1.1972(3) 0.8627(2) 0.67343(19) 0.0477(7) Uani 1 1 d . . . . .
O4 O 0.67401(19) 0.39143(15) 0.03044(15) 0.0203(4) Uani 1 1 d . . . . .
O5 O 0.68117(19) 0.43901(15) 0.22265(14) 0.0202(4) Uani 1 1 d . . . . .
O6 O 0.7077(2) 0.66298(15) 0.25498(15) 0.0208(4) Uani 1 1 d . . . . .
O7 O 0.7235(2) 0.72411(15) 0.08027(14) 0.0212(4) Uani 1 1 d . . . . .
N1 N 0.8373(2) 0.58870(17) 0.00944(17) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.9486(2) 0.62823(18) 0.21341(17) 0.0202(5) Uani 1 1 d . . . . .
N3 N 1.1298(3) 0.7703(2) 0.6371(2) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.7777(3) 0.5661(2) -0.0934(2) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.6307(3) 0.5321(2) -0.1355(2) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.5723(3) 0.5110(2) -0.2400(2) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.475572 0.489689 -0.270414 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6512(3) 0.5200(2) -0.3024(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H 0.606541 0.504809 -0.373926 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7912(3) 0.5502(2) -0.2635(2) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.842309 0.553329 -0.307494 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8576(3) 0.5763(2) -0.1579(2) 0.0202(6) Uani 1 1 d . . . . .
C7 C 1.0023(3) 0.6122(2) -0.1096(2) 0.0220(6) Uani 1 1 d . . . . .
H7 H 1.059583 0.619427 -0.149274 0.026 Uiso 1 1 calc R . . . .
C8 C 1.0587(3) 0.6361(2) -0.0064(2) 0.0235(6) Uani 1 1 d . . . . .
H8 H 1.155486 0.660940 0.026245 0.028 Uiso 1 1 calc R . . . .
C9 C 0.9727(3) 0.6239(2) 0.0512(2) 0.0187(5) Uani 1 1 d . . . . .
C10 C 1.0289(3) 0.6481(2) 0.1623(2) 0.0202(6) Uani 1 1 d . . . . .
H10 H 1.125442 0.678712 0.196661 0.024 Uiso 1 1 calc R . . . .
C11 C 1.0048(3) 0.6639(2) 0.3207(2) 0.0211(6) Uani 1 1 d . . . . .
C12 C 1.0909(3) 0.7679(2) 0.3661(2) 0.0266(6) Uani 1 1 d . . . . .
H12 H 1.120656 0.815103 0.325227 0.032 Uiso 1 1 calc R . . . .
C13 C 1.1342(3) 0.8043(3) 0.4702(2) 0.0293(7) Uani 1 1 d . . . . .
H13 H 1.191144 0.875840 0.501276 0.035 Uiso 1 1 calc R . . . .
C14 C 1.0908(3) 0.7317(2) 0.5273(2) 0.0242(6) Uani 1 1 d . . . . .
C15 C 1.0070(3) 0.6284(3) 0.4839(2) 0.0280(7) Uani 1 1 d . . . . .
H15 H 0.978248 0.581004 0.524960 0.034 Uiso 1 1 calc R . . . .
C16 C 0.9648(3) 0.5937(2) 0.3803(2) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.908509 0.521910 0.349797 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5788(3) 0.2530(2) -0.1501(2) 0.0247(6) Uani 1 1 d . . . . .
H17 H 0.613406 0.326765 -0.147425 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5417(3) 0.1846(3) -0.2403(2) 0.0313(7) Uani 1 1 d . . . . .
H18 H 0.551555 0.211033 -0.298562 0.038 Uiso 1 1 calc R . . . .
C19 C 0.4901(4) 0.0776(3) -0.2458(2) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.464897 0.029567 -0.307664 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4754(4) 0.0409(3) -0.1615(3) 0.0358(8) Uani 1 1 d . . . . .
H20 H 0.437609 -0.032969 -0.165639 0.043 Uiso 1 1 calc R . . . .
C21 C 0.5147(3) 0.1097(2) -0.0703(2) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.505339 0.082724 -0.012140 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5677(3) 0.2182(2) -0.0631(2) 0.0210(6) Uani 1 1 d . . . . .
C23 C 0.6092(3) 0.2985(2) 0.0323(2) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.5785(3) 0.2678(2) 0.1170(2) 0.0224(6) Uani 1 1 d . . . . .
H24 H 0.528209 0.195339 0.112070 0.027 Uiso 1 1 calc R . . . .
C25 C 0.6182(3) 0.3386(2) 0.2084(2) 0.0199(6) Uani 1 1 d . . . . .
C26 C 0.5891(3) 0.3001(2) 0.2976(2) 0.0225(6) Uani 1 1 d . . . . .
C27 C 0.5025(4) 0.1965(3) 0.2903(3) 0.0333(7) Uani 1 1 d . . . . .
H27 H 0.460238 0.148222 0.226639 0.040 Uiso 1 1 calc R . . . .
C28 C 0.4780(4) 0.1642(3) 0.3745(3) 0.0424(9) Uani 1 1 d . . . . .
H28 H 0.416683 0.094468 0.367954 0.051 Uiso 1 1 calc R . . . .
C29 C 0.5421(4) 0.2324(3) 0.4686(3) 0.0446(9) Uani 1 1 d . . . . .
H29 H 0.525008 0.209400 0.526435 0.053 Uiso 1 1 calc R . . . .
C30 C 0.6292(4) 0.3318(3) 0.4780(2) 0.0395(9) Uani 1 1 d . . . . .
H30 H 0.675733 0.377471 0.543140 0.047 Uiso 1 1 calc R . . . .
C31 C 0.6516(3) 0.3681(3) 0.3929(2) 0.0313(7) Uani 1 1 d . . . . .
H31 H 0.709539 0.439087 0.400031 0.038 Uiso 1 1 calc R . . . .
C32 C 0.7490(3) 0.7135(2) 0.4564(2) 0.0272(7) Uani 1 1 d . . . . .
H32 H 0.709803 0.641726 0.421570 0.033 Uiso 1 1 calc R . . . .
C33 C 0.7748(4) 0.7371(3) 0.5598(2) 0.0331(7) Uani 1 1 d . . . . .
H33 H 0.752362 0.681713 0.594865 0.040 Uiso 1 1 calc R . . . .
C34 C 0.8328(4) 0.8408(3) 0.6121(2) 0.0355(8) Uani 1 1 d . . . . .
H34 H 0.853740 0.856960 0.683449 0.043 Uiso 1 1 calc R . . . .
C35 C 0.8600(4) 0.9202(3) 0.5601(3) 0.0431(9) Uani 1 1 d . . . . .
H35 H 0.898579 0.991787 0.595310 0.052 Uiso 1 1 calc R . . . .
C36 C 0.8313(4) 0.8962(3) 0.4554(3) 0.0372(8) Uani 1 1 d . . . . .
H36 H 0.847513 0.951737 0.419653 0.045 Uiso 1 1 calc R . . . .
C37 C 0.7790(3) 0.7920(2) 0.4031(2) 0.0212(6) Uani 1 1 d . . . . .
C38 C 0.7572(3) 0.7614(2) 0.2920(2) 0.0205(6) Uani 1 1 d . . . . .
C39 C 0.7930(3) 0.8389(2) 0.2379(2) 0.0229(6) Uani 1 1 d . . . . .
H39 H 0.834570 0.910592 0.273102 0.028 Uiso 1 1 calc R . . . .
C40 C 0.7704(3) 0.8163(2) 0.1329(2) 0.0203(6) Uani 1 1 d . . . . .
C41 C 0.8026(3) 0.9047(2) 0.0784(2) 0.0229(6) Uani 1 1 d . . . . .
C42 C 0.7939(3) 0.8813(3) -0.0220(2) 0.0303(7) Uani 1 1 d . . . . .
H42 H 0.769621 0.810030 -0.053471 0.036 Uiso 1 1 calc R . . . .
C43 C 0.8195(4) 0.9587(3) -0.0769(3) 0.0388(8) Uani 1 1 d . . . . .
H43 H 0.814164 0.941138 -0.145118 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8532(4) 1.0625(3) -0.0318(3) 0.0413(9) Uani 1 1 d . . . . .
H44 H 0.871667 1.116625 -0.068747 0.050 Uiso 1 1 calc R . . . .
C45 C 0.8598(4) 1.0869(3) 0.0668(3) 0.0403(9) Uani 1 1 d . . . . .
H45 H 0.880045 1.157870 0.096868 0.048 Uiso 1 1 calc R . . . .
C46 C 0.8373(3) 1.0098(2) 0.1225(3) 0.0317(7) Uani 1 1 d . . . . .
H46 H 0.845523 1.028262 0.191301 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8898(9) 2_665 ?
Gd1 O1 2.3489(19) 2_665 ?
Gd1 O1 2.4298(19) . ?
Gd1 O4 2.354(2) . ?
Gd1 O5 2.348(2) . ?
Gd1 O6 2.325(2) . ?
Gd1 O7 2.337(2) . ?
Gd1 N1 2.501(2) . ?
Gd1 N2 2.679(2) . ?
O1 C2 1.329(3) . ?
O2 N3 1.230(4) . ?
O3 N3 1.207(4) . ?
O4 C23 1.248(3) . ?
O5 C25 1.287(3) . ?
O6 C38 1.270(3) . ?
O7 C40 1.261(3) . ?
N1 C1 1.360(3) . ?
N1 C9 1.324(3) . ?
N2 C10 1.278(4) . ?
N2 C11 1.421(3) . ?
N3 C14 1.473(4) . ?
C1 C2 1.438(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(4) . ?
C6 C7 1.420(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(4) . ?
C9 C10 1.464(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C16 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C14 C15 1.371(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C17 C22 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C22 C23 1.504(4) . ?
C23 C24 1.401(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(4) . ?
C25 C26 1.491(4) . ?
C26 C27 1.402(4) . ?
C26 C31 1.395(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C32 C37 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C37 C38 1.510(4) . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.414(4) . ?
C40 C41 1.498(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 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
O1 Gd1 Gd1 36.21(5) 2_665 2_665 ?
O1 Gd1 Gd1 34.83(4) . 2_665 ?
O1 Gd1 O1 71.04(7) 2_665 . ?
O1 Gd1 O4 90.55(7) 2_665 . ?
O1 Gd1 N1 137.56(7) 2_665 . ?
O1 Gd1 N1 66.99(7) . . ?
O1 Gd1 N2 159.44(7) 2_665 . ?
O1 Gd1 N2 129.42(7) . . ?
O4 Gd1 Gd1 78.96(5) . 2_665 ?
O4 Gd1 O1 71.58(7) . . ?
O4 Gd1 N1 70.80(7) . . ?
O4 Gd1 N2 94.52(7) . . ?
O5 Gd1 Gd1 109.79(5) . 2_665 ?
O5 Gd1 O1 82.09(7) . 2_665 ?
O5 Gd1 O1 132.44(6) . . ?
O5 Gd1 O4 70.19(7) . . ?
O5 Gd1 N1 122.94(7) . . ?
O5 Gd1 N2 80.93(7) . . ?
O6 Gd1 Gd1 117.95(5) . 2_665 ?
O6 Gd1 O1 90.63(7) . 2_665 ?
O6 Gd1 O1 137.71(7) . . ?
O6 Gd1 O4 148.58(7) . . ?
O6 Gd1 O5 78.89(7) . . ?
O6 Gd1 O7 71.15(7) . . ?
O6 Gd1 N1 125.13(7) . . ?
O6 Gd1 N2 74.78(7) . . ?
O7 Gd1 Gd1 91.75(5) . 2_665 ?
O7 Gd1 O1 77.61(6) . . ?
O7 Gd1 O1 105.80(7) . 2_665 ?
O7 Gd1 O4 138.01(7) . . ?
O7 Gd1 O5 148.94(7) . . ?
O7 Gd1 N1 71.25(7) . . ?
O7 Gd1 N2 83.46(7) . . ?
N1 Gd1 Gd1 101.62(6) . 2_665 ?
N1 Gd1 N2 62.55(7) . . ?
N2 Gd1 Gd1 164.17(5) . 2_665 ?
Gd1 O1 Gd1 108.96(7) 2_665 . ?
C2 O1 Gd1 119.18(16) . . ?
C2 O1 Gd1 130.81(16) . 2_665 ?
C23 O4 Gd1 131.14(18) . . ?
C25 O5 Gd1 130.73(17) . . ?
C38 O6 Gd1 137.44(18) . . ?
C40 O7 Gd1 137.56(18) . . ?
C1 N1 Gd1 116.51(17) . . ?
C9 N1 Gd1 124.03(18) . . ?
C9 N1 C1 119.4(2) . . ?
C10 N2 Gd1 116.91(18) . . ?
C10 N2 C11 119.0(2) . . ?
C11 N2 Gd1 123.07(17) . . ?
O2 N3 C14 117.3(3) . . ?
O3 N3 O2 123.7(3) . . ?
O3 N3 C14 119.0(3) . . ?
N1 C1 C2 117.6(2) . . ?
N1 C1 C6 121.6(2) . . ?
C6 C1 C2 120.8(2) . . ?
O1 C2 C1 119.4(2) . . ?
O1 C2 C3 123.8(2) . . ?
C3 C2 C1 116.7(2) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 123.7(3) . . ?
C7 C6 C1 116.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.7(3) . . ?
N1 C9 C10 116.0(2) . . ?
C8 C9 C10 121.3(2) . . ?
N2 C10 C9 120.3(2) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 N2 121.8(3) . . ?
C16 C11 N2 118.4(3) . . ?
C16 C11 C12 119.7(3) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 N3 117.9(3) . . ?
C15 C14 N3 119.6(3) . . ?
C15 C14 C13 122.4(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 H17 118.9 . . ?
C18 C17 C22 122.3(3) . . ?
C22 C17 H17 118.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 117.2(3) . . ?
C17 C22 C23 118.9(3) . . ?
C21 C22 C23 123.9(3) . . ?
O4 C23 C22 115.5(2) . . ?
O4 C23 C24 123.7(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 H24 118.4 . . ?
O5 C25 C24 124.1(3) . . ?
O5 C25 C26 115.4(2) . . ?
C24 C25 C26 120.5(3) . . ?
C27 C26 C25 122.5(3) . . ?
C31 C26 C25 119.5(3) . . ?
C31 C26 C27 118.0(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 120.1(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 H32 119.3 . . ?
C37 C32 H32 119.3 . . ?
C37 C32 C33 121.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 118.0(3) . . ?
C32 C37 C38 118.9(3) . . ?
C36 C37 C38 123.1(3) . . ?
O6 C38 C37 115.6(3) . . ?
O6 C38 C39 124.4(3) . . ?
C39 C38 C37 120.0(3) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.1(3) . . ?
C40 C39 H39 118.4 . . ?
O7 C40 C39 123.7(3) . . ?
O7 C40 C41 116.4(2) . . ?
C39 C40 C41 119.9(3) . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 C46 118.1(3) . . ?
C46 C41 C40 123.1(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(3) . . ?
C45 C46 H46 119.9 . . ?

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 O1 C2 C1 -170.11(17) 2_665 . . . ?
Gd1 O1 C2 C1 -3.2(3) . . . . ?
Gd1 O1 C2 C3 176.3(2) . . . . ?
Gd1 O1 C2 C3 9.4(4) 2_665 . . . ?
Gd1 O4 C23 C22 147.32(19) . . . . ?
Gd1 O4 C23 C24 -34.2(4) . . . . ?
Gd1 O5 C25 C24 28.1(4) . . . . ?
Gd1 O5 C25 C26 -152.12(18) . . . . ?
Gd1 O6 C38 C37 -167.03(18) . . . . ?
Gd1 O6 C38 C39 11.8(4) . . . . ?
Gd1 O7 C40 C39 -10.7(4) . . . . ?
Gd1 O7 C40 C41 169.39(18) . . . . ?
Gd1 N1 C1 C2 5.0(3) . . . . ?
Gd1 N1 C1 C6 -175.5(2) . . . . ?
Gd1 N1 C9 C8 175.2(2) . . . . ?
Gd1 N1 C9 C10 -3.8(3) . . . . ?
Gd1 N2 C10 C9 -3.5(3) . . . . ?
Gd1 N2 C11 C12 -117.4(3) . . . . ?
Gd1 N2 C11 C16 58.5(3) . . . . ?
O1 C2 C3 C4 -178.3(3) . . . . ?
O2 N3 C14 C13 -178.3(3) . . . . ?
O2 N3 C14 C15 5.7(4) . . . . ?
O3 N3 C14 C13 0.1(4) . . . . ?
O3 N3 C14 C15 -175.8(3) . . . . ?
O4 C23 C24 C25 -0.3(4) . . . . ?
O5 C25 C26 C27 169.3(3) . . . . ?
O5 C25 C26 C31 -12.0(4) . . . . ?
O6 C38 C39 C40 3.8(5) . . . . ?
O7 C40 C41 C42 -7.0(4) . . . . ?
O7 C40 C41 C46 171.1(3) . . . . ?
N1 C1 C2 O1 -1.3(4) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
N1 C1 C6 C5 178.8(3) . . . . ?
N1 C1 C6 C7 -0.6(4) . . . . ?
N1 C9 C10 N2 4.8(4) . . . . ?
N2 C11 C12 C13 173.6(3) . . . . ?
N2 C11 C16 C15 -173.9(3) . . . . ?
N3 C14 C15 C16 176.7(3) . . . . ?
C1 N1 C9 C8 -2.0(4) . . . . ?
C1 N1 C9 C10 179.0(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C6 C7 C8 -0.7(4) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C2 C1 C6 C7 178.9(2) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C4 C5 C6 C1 3.0(4) . . . . ?
C4 C5 C6 C7 -177.6(3) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C1 C2 O1 179.1(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 N1 0.6(4) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C8 C9 C10 N2 -174.2(3) . . . . ?
C9 N1 C1 C2 -177.6(2) . . . . ?
C9 N1 C1 C6 2.0(4) . . . . ?
C10 N2 C11 C12 50.9(4) . . . . ?
C10 N2 C11 C16 -133.2(3) . . . . ?
C11 N2 C10 C9 -172.6(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C11 C16 C15 2.1(4) . . . . ?
C12 C13 C14 N3 -176.8(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 -1.4(5) . . . . ?
C16 C11 C12 C13 -2.3(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C17 C22 C23 O4 -12.4(4) . . . . ?
C17 C22 C23 C24 169.1(3) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C17 C22 C23 -179.3(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C20 C21 C22 C23 178.3(3) . . . . ?
C21 C22 C23 O4 169.4(3) . . . . ?
C21 C22 C23 C24 -9.1(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C22 C23 C24 C25 178.0(3) . . . . ?
C23 C24 C25 O5 3.2(4) . . . . ?
C23 C24 C25 C26 -176.6(3) . . . . ?
C24 C25 C26 C27 -10.8(4) . . . . ?
C24 C25 C26 C31 167.8(3) . . . . ?
C25 C26 C27 C28 -179.9(3) . . . . ?
C25 C26 C31 C30 -177.6(3) . . . . ?
C26 C27 C28 C29 -2.1(6) . . . . ?
C27 C26 C31 C30 1.1(5) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C31 2.4(6) . . . . ?
C29 C30 C31 C26 -3.1(5) . . . . ?
C31 C26 C27 C28 1.4(5) . . . . ?
C32 C33 C34 C35 2.4(5) . . . . ?
C32 C37 C38 O6 2.0(4) . . . . ?
C32 C37 C38 C39 -176.9(3) . . . . ?
C33 C32 C37 C36 -2.5(5) . . . . ?
C33 C32 C37 C38 176.1(3) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 C37 -2.1(6) . . . . ?
C35 C36 C37 C32 3.9(5) . . . . ?
C35 C36 C37 C38 -174.7(3) . . . . ?
C36 C37 C38 O6 -179.4(3) . . . . ?
C36 C37 C38 C39 1.7(4) . . . . ?
C37 C32 C33 C34 -0.6(5) . . . . ?
C37 C38 C39 C40 -177.4(3) . . . . ?
C38 C39 C40 O7 -4.3(5) . . . . ?
C38 C39 C40 C41 175.6(3) . . . . ?
C39 C40 C41 C42 173.1(3) . . . . ?
C39 C40 C41 C46 -8.8(4) . . . . ?
C40 C41 C42 C43 178.7(3) . . . . ?
C40 C41 C46 C45 -177.1(3) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C42 C41 C46 C45 1.1(5) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 C46 2.0(6) . . . . ?
C44 C45 C46 C41 -2.3(6) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?

_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_r20180119b1
_database_code_depnum_ccdc_archive 'CCDC 1819448'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         '0.25(C92 H64 Dy2 N6 O14)'
_chemical_formula_sum            'C23 H16 Dy0.50 N1.50 O3.50'
_chemical_formula_weight         450.62
_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'
Dy Dy -0.1892 4.4098 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.042(2)
_cell_length_b                   13.819(3)
_cell_length_c                   14.209(3)
_cell_angle_alpha                96.06(3)
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                109.23(3)
_cell_volume                     1903.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8664
_cell_measurement_theta_min      2.0893
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7935
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6225
_reflns_number_total             6711
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.17788(2) 0.55185(2) 0.10651(2) 0.01735(6) Uani 1 1 d . . . . .
O1 O 0.05785(19) 0.52101(15) -0.07265(15) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.5929(3) 0.7050(2) 0.68538(19) 0.0538(8) Uani 1 1 d . . . . .
O3 O 0.6963(3) 0.8631(2) 0.6735(2) 0.0596(8) Uani 1 1 d . . . . .
O4 O 0.1710(2) 0.39303(15) 0.02846(16) 0.0238(5) Uani 1 1 d . . . . .
O5 O 0.1810(2) 0.44174(16) 0.22019(16) 0.0253(5) Uani 1 1 d . . . . .
O6 O 0.2201(2) 0.71985(15) 0.07936(15) 0.0233(5) Uani 1 1 d . . . . .
O7 O 0.2071(2) 0.66083(15) 0.25245(15) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.3354(2) 0.58796(17) 0.00999(18) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.4465(2) 0.6277(2) 0.21313(19) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.6289(3) 0.7687(3) 0.6364(2) 0.0405(8) Uani 1 1 d . . . . .
C1 C 0.2767(3) 0.5667(2) -0.0921(2) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.1296(3) 0.5320(2) -0.1344(2) 0.0184(6) Uani 1 1 d . . . . .
C3 C 0.0708(3) 0.5111(2) -0.2389(2) 0.0245(7) Uani 1 1 d . . . . .
H3 H -0.025892 0.488790 -0.269389 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1500(3) 0.5219(3) -0.3007(3) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.105153 0.506022 -0.372061 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2900(3) 0.5547(3) -0.2617(2) 0.0311(8) Uani 1 1 d . . . . .
H5 H 0.341279 0.561395 -0.305446 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3570(3) 0.5782(2) -0.1560(2) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.5005(3) 0.6137(2) -0.1080(3) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.557547 0.621763 -0.147569 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5577(3) 0.6364(2) -0.0050(2) 0.0261(7) Uani 1 1 d . . . . .
H8 H 0.654369 0.660988 0.027439 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4724(3) 0.6232(2) 0.0525(2) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.5274(3) 0.6476(2) 0.1630(2) 0.0245(7) Uani 1 1 d . . . . .
H10 H 0.623762 0.678540 0.197944 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5053(3) 0.6632(2) 0.3206(2) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.5892(3) 0.7686(3) 0.3663(3) 0.0341(8) Uani 1 1 d . . . . .
H12 H 0.616302 0.816490 0.326259 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6328(4) 0.8030(3) 0.4711(3) 0.0369(9) Uani 1 1 d . . . . .
H13 H 0.691090 0.874091 0.503335 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5902(3) 0.7325(3) 0.5270(2) 0.0315(8) Uani 1 1 d . . . . .
C15 C 0.5088(3) 0.6281(3) 0.4835(3) 0.0354(8) Uani 1 1 d . . . . .
H15 H 0.482575 0.580508 0.524118 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4655(3) 0.5935(3) 0.3789(2) 0.0327(8) Uani 1 1 d . . . . .
H16 H 0.408645 0.521915 0.347573 0.039 Uiso 1 1 calc R . . . .
C17 C 0.0767(3) 0.2529(3) -0.1506(3) 0.0314(8) Uani 1 1 d . . . . .
H17 H 0.107590 0.326164 -0.148523 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0398(4) 0.1824(3) -0.2405(3) 0.0398(9) Uani 1 1 d . . . . .
H18 H 0.047500 0.207589 -0.299036 0.048 Uiso 1 1 calc R . . . .
C19 C -0.0082(4) 0.0759(3) -0.2455(3) 0.0442(10) Uani 1 1 d . . . . .
H19 H -0.033526 0.027370 -0.307142 0.053 Uiso 1 1 calc R . . . .
C20 C -0.0190(4) 0.0407(3) -0.1612(3) 0.0497(11) Uani 1 1 d . . . . .
H20 H -0.053622 -0.032842 -0.164870 0.060 Uiso 1 1 calc R . . . .
C21 C 0.0200(4) 0.1108(2) -0.0701(3) 0.0372(9) Uani 1 1 d . . . . .
H21 H 0.012707 0.084830 -0.011863 0.045 Uiso 1 1 calc R . . . .
C22 C 0.0696(3) 0.2187(2) -0.0634(2) 0.0233(7) Uani 1 1 d . . . . .
C23 C 0.1103(3) 0.2993(2) 0.0315(2) 0.0214(7) Uani 1 1 d . . . . .
C24 C 0.0806(3) 0.2701(2) 0.1166(2) 0.0259(7) Uani 1 1 d . . . . .
H24 H 0.031190 0.197983 0.112189 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1204(3) 0.3424(2) 0.2070(2) 0.0234(7) Uani 1 1 d . . . . .
C26 C 0.0931(3) 0.3042(3) 0.2974(2) 0.0285(7) Uani 1 1 d . . . . .
C27 C 0.0070(4) 0.2031(3) 0.2908(3) 0.0416(9) Uani 1 1 d . . . . .
H27 H -0.037368 0.154267 0.227137 0.050 Uiso 1 1 calc R . . . .
C28 C -0.0157(5) 0.1718(3) 0.3756(3) 0.0555(11) Uani 1 1 d . . . . .
H28 H -0.075963 0.102100 0.369253 0.067 Uiso 1 1 calc R . . . .
C29 C 0.0478(5) 0.2401(4) 0.4681(3) 0.0551(12) Uani 1 1 d . . . . .
H29 H 0.032915 0.217787 0.526134 0.066 Uiso 1 1 calc R . . . .
C30 C 0.1339(4) 0.3418(4) 0.4768(3) 0.0511(11) Uani 1 1 d . . . . .
H30 H 0.177684 0.389758 0.540960 0.061 Uiso 1 1 calc R . . . .
C31 C 0.1569(4) 0.3747(3) 0.3918(3) 0.0365(8) Uani 1 1 d . . . . .
H31 H 0.215712 0.444910 0.398173 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2910(3) 0.8759(3) -0.0223(2) 0.0347(8) Uani 1 1 d . . . . .
H32 H 0.266569 0.804755 -0.054208 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3170(4) 0.9532(3) -0.0759(3) 0.0468(10) Uani 1 1 d . . . . .
H33 H 0.311682 0.935338 -0.143790 0.056 Uiso 1 1 calc R . . . .
C34 C 0.3507(4) 1.0564(3) -0.0306(3) 0.0544(11) Uani 1 1 d . . . . .
H34 H 0.368394 1.109747 -0.067414 0.065 Uiso 1 1 calc R . . . .
C35 C 0.3586(5) 1.0819(3) 0.0673(3) 0.0533(11) Uani 1 1 d . . . . .
H35 H 0.380644 1.152978 0.097976 0.064 Uiso 1 1 calc R . . . .
C36 C 0.3348(4) 1.0050(3) 0.1222(3) 0.0380(9) Uani 1 1 d . . . . .
H36 H 0.342158 1.023784 0.190573 0.046 Uiso 1 1 calc R . . . .
C37 C 0.3001(3) 0.9003(2) 0.0777(2) 0.0253(7) Uani 1 1 d . . . . .
C38 C 0.2686(3) 0.8137(2) 0.1325(2) 0.0226(7) Uani 1 1 d . . . . .
C39 C 0.2922(3) 0.8361(2) 0.2367(2) 0.0264(7) Uani 1 1 d . . . . .
H39 H 0.334782 0.907728 0.272281 0.032 Uiso 1 1 calc R . . . .
C40 C 0.2570(3) 0.7603(2) 0.2905(2) 0.0212(6) Uani 1 1 d . . . . .
C41 C 0.2781(3) 0.7903(2) 0.4010(2) 0.0245(7) Uani 1 1 d . . . . .
C42 C 0.3320(4) 0.8945(3) 0.4545(3) 0.0442(10) Uani 1 1 d . . . . .
H42 H 0.350317 0.949780 0.419999 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3591(5) 0.9180(3) 0.5576(3) 0.0555(12) Uani 1 1 d . . . . .
H43 H 0.397526 0.989509 0.593285 0.067 Uiso 1 1 calc R . . . .
C44 C 0.3313(4) 0.8397(3) 0.6091(3) 0.0427(9) Uani 1 1 d . . . . .
H44 H 0.351673 0.856520 0.680048 0.051 Uiso 1 1 calc R . . . .
C45 C 0.2735(4) 0.7362(3) 0.5563(3) 0.0416(9) Uani 1 1 d . . . . .
H45 H 0.251144 0.681043 0.590505 0.050 Uiso 1 1 calc R . . . .
C46 C 0.2479(4) 0.7128(3) 0.4530(2) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.208419 0.641279 0.417390 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8636(19) 2_565 ?
Dy1 O1 2.333(2) 2_565 ?
Dy1 O1 2.409(2) . ?
Dy1 O4 2.319(2) . ?
Dy1 O5 2.333(2) . ?
Dy1 O6 2.311(2) . ?
Dy1 O7 2.301(2) . ?
Dy1 N1 2.480(2) . ?
Dy1 N2 2.670(3) . ?
O1 C2 1.336(3) . ?
O2 N3 1.218(4) . ?
O3 N3 1.230(4) . ?
O4 C23 1.260(3) . ?
O5 C25 1.278(4) . ?
O6 C38 1.278(4) . ?
O7 C40 1.286(3) . ?
N1 C1 1.355(4) . ?
N1 C9 1.341(4) . ?
N2 C10 1.280(4) . ?
N2 C11 1.427(4) . ?
N3 C14 1.466(4) . ?
C1 C2 1.440(4) . ?
C1 C6 1.432(4) . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(4) . ?
C6 C7 1.411(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(4) . ?
C9 C10 1.460(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 C16 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(5) . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C17 C22 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 C23 1.501(4) . ?
C23 C24 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 C26 1.514(5) . ?
C26 C27 1.382(5) . ?
C26 C31 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C32 C37 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C37 C38 1.497(4) . ?
C38 C39 1.406(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 C41 1.507(4) . ?
C41 C42 1.393(5) . ?
C41 C46 1.371(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(5) . ?
C46 H46 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
O1 Dy1 Dy1 36.10(5) 2_565 2_565 ?
O1 Dy1 Dy1 34.80(5) . 2_565 ?
O1 Dy1 O1 70.90(8) 2_565 . ?
O1 Dy1 O5 82.34(8) 2_565 . ?
O1 Dy1 N1 138.01(7) 2_565 . ?
O1 Dy1 N1 67.50(7) . . ?
O1 Dy1 N2 130.28(8) . . ?
O1 Dy1 N2 158.77(8) 2_565 . ?
O4 Dy1 Dy1 79.13(6) . 2_565 ?
O4 Dy1 O1 90.70(8) . 2_565 ?
O4 Dy1 O1 71.69(8) . . ?
O4 Dy1 O5 70.84(7) . . ?
O4 Dy1 N1 71.26(8) . . ?
O4 Dy1 N2 95.07(8) . . ?
O5 Dy1 Dy1 110.20(6) . 2_565 ?
O5 Dy1 O1 133.07(7) . . ?
O5 Dy1 N1 123.30(8) . . ?
O5 Dy1 N2 80.32(8) . . ?
O6 Dy1 Dy1 90.74(6) . 2_565 ?
O6 Dy1 O1 76.90(8) . . ?
O6 Dy1 O1 104.79(8) . 2_565 ?
O6 Dy1 O4 137.96(7) . . ?
O6 Dy1 O5 148.77(7) . . ?
O6 Dy1 N1 71.28(8) . . ?
O6 Dy1 N2 84.36(8) . . ?
O7 Dy1 Dy1 117.35(6) . 2_565 ?
O7 Dy1 O1 137.43(7) . . ?
O7 Dy1 O1 90.02(8) . 2_565 ?
O7 Dy1 O4 148.48(8) . . ?
O7 Dy1 O5 78.04(7) . . ?
O7 Dy1 O6 71.68(8) . . ?
O7 Dy1 N1 125.12(8) . . ?
O7 Dy1 N2 74.50(8) . . ?
N1 Dy1 Dy1 102.14(6) . 2_565 ?
N1 Dy1 N2 62.89(8) . . ?
N2 Dy1 Dy1 165.03(6) . 2_565 ?
Dy1 O1 Dy1 109.10(8) 2_565 . ?
C2 O1 Dy1 118.83(17) . . ?
C2 O1 Dy1 131.22(17) . 2_565 ?
C23 O4 Dy1 132.34(19) . . ?
C25 O5 Dy1 131.38(19) . . ?
C38 O6 Dy1 137.7(2) . . ?
C40 O7 Dy1 137.19(19) . . ?
C1 N1 Dy1 116.77(18) . . ?
C9 N1 Dy1 124.1(2) . . ?
C9 N1 C1 119.1(3) . . ?
C10 N2 Dy1 116.8(2) . . ?
C10 N2 C11 117.8(3) . . ?
C11 N2 Dy1 124.49(19) . . ?
O2 N3 O3 123.6(3) . . ?
O2 N3 C14 119.0(3) . . ?
O3 N3 C14 117.4(3) . . ?
N1 C1 C2 117.3(3) . . ?
N1 C1 C6 121.7(3) . . ?
C6 C1 C2 121.0(3) . . ?
O1 C2 C1 119.4(3) . . ?
O1 C2 C3 123.8(3) . . ?
C3 C2 C1 116.7(3) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 123.8(3) . . ?
C7 C6 C1 117.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.4(3) . . ?
N1 C9 C10 115.6(3) . . ?
C8 C9 C10 122.1(3) . . ?
N2 C10 C9 120.5(3) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 N2 121.1(3) . . ?
C16 C11 N2 118.3(3) . . ?
C16 C11 C12 120.2(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 N3 119.6(3) . . ?
C13 C14 C15 122.3(3) . . ?
C15 C14 N3 118.1(3) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C22 121.3(3) . . ?
C22 C17 H17 119.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 117.7(3) . . ?
C17 C22 C23 118.6(3) . . ?
C21 C22 C23 123.7(3) . . ?
O4 C23 C22 115.2(3) . . ?
O4 C23 C24 123.5(3) . . ?
C24 C23 C22 121.3(3) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
O5 C25 C24 124.2(3) . . ?
O5 C25 C26 116.0(3) . . ?
C24 C25 C26 119.8(3) . . ?
C27 C26 C25 123.1(3) . . ?
C27 C26 C31 118.5(3) . . ?
C31 C26 C25 118.5(3) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.9(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C37 121.1(3) . . ?
C37 C32 H32 119.4 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 118.2(3) . . ?
C32 C37 C38 119.3(3) . . ?
C36 C37 C38 122.5(3) . . ?
O6 C38 C37 116.3(3) . . ?
O6 C38 C39 122.7(3) . . ?
C39 C38 C37 121.0(3) . . ?
C38 C39 H39 118.0 . . ?
C40 C39 C38 124.0(3) . . ?
C40 C39 H39 118.0 . . ?
O7 C40 C39 123.8(3) . . ?
O7 C40 C41 115.0(3) . . ?
C39 C40 C41 121.2(3) . . ?
C42 C41 C40 122.7(3) . . ?
C46 C41 C40 119.5(3) . . ?
C46 C41 C42 117.8(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.8(3) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?

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
Dy1 O1 C2 C1 -171.14(18) 2_565 . . . ?
Dy1 O1 C2 C1 -3.0(3) . . . . ?
Dy1 O1 C2 C3 176.6(2) . . . . ?
Dy1 O1 C2 C3 8.4(4) 2_565 . . . ?
Dy1 O4 C23 C22 149.3(2) . . . . ?
Dy1 O4 C23 C24 -30.2(4) . . . . ?
Dy1 O5 C25 C24 27.1(4) . . . . ?
Dy1 O5 C25 C26 -153.3(2) . . . . ?
Dy1 O6 C38 C37 168.40(19) . . . . ?
Dy1 O6 C38 C39 -11.6(5) . . . . ?
Dy1 O7 C40 C39 11.5(5) . . . . ?
Dy1 O7 C40 C41 -167.40(19) . . . . ?
Dy1 N1 C1 C2 4.0(3) . . . . ?
Dy1 N1 C1 C6 -176.0(2) . . . . ?
Dy1 N1 C9 C8 175.9(2) . . . . ?
Dy1 N1 C9 C10 -4.4(4) . . . . ?
Dy1 N2 C10 C9 -3.6(4) . . . . ?
Dy1 N2 C11 C12 -115.3(3) . . . . ?
Dy1 N2 C11 C16 57.7(4) . . . . ?
O1 C2 C3 C4 -178.8(3) . . . . ?
O2 N3 C14 C13 -178.5(3) . . . . ?
O2 N3 C14 C15 3.0(5) . . . . ?
O3 N3 C14 C13 1.8(5) . . . . ?
O3 N3 C14 C15 -176.7(3) . . . . ?
O4 C23 C24 C25 -2.5(5) . . . . ?
O5 C25 C26 C27 167.5(3) . . . . ?
O5 C25 C26 C31 -11.8(4) . . . . ?
O6 C38 C39 C40 -4.6(5) . . . . ?
O7 C40 C41 C42 179.6(3) . . . . ?
O7 C40 C41 C46 1.9(4) . . . . ?
N1 C1 C2 O1 -0.8(4) . . . . ?
N1 C1 C2 C3 179.6(3) . . . . ?
N1 C1 C6 C5 179.8(3) . . . . ?
N1 C1 C6 C7 -0.6(4) . . . . ?
N1 C9 C10 N2 5.3(4) . . . . ?
N2 C11 C12 C13 173.1(3) . . . . ?
N2 C11 C16 C15 -173.0(3) . . . . ?
N3 C14 C15 C16 176.9(3) . . . . ?
C1 N1 C9 C8 -1.8(4) . . . . ?
C1 N1 C9 C10 177.9(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C6 C7 C8 -0.6(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 C8 178.9(3) . . . . ?
C6 C1 C2 O1 179.2(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 N1 0.6(5) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 N2 -175.0(3) . . . . ?
C9 N1 C1 C2 -178.2(3) . . . . ?
C9 N1 C1 C6 1.8(4) . . . . ?
C10 N2 C11 C12 53.8(4) . . . . ?
C10 N2 C11 C16 -133.1(3) . . . . ?
C11 N2 C10 C9 -173.6(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C12 C13 C14 N3 -176.6(3) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C17 C22 C23 O4 -12.1(4) . . . . ?
C17 C22 C23 C24 167.4(3) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C17 C22 C23 -179.6(3) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 C17 0.8(5) . . . . ?
C20 C21 C22 C23 178.4(3) . . . . ?
C21 C22 C23 O4 170.4(3) . . . . ?
C21 C22 C23 C24 -10.1(5) . . . . ?
C22 C17 C18 C19 1.5(5) . . . . ?
C22 C23 C24 C25 178.0(3) . . . . ?
C23 C24 C25 O5 3.6(5) . . . . ?
C23 C24 C25 C26 -175.9(3) . . . . ?
C24 C25 C26 C27 -13.0(5) . . . . ?
C24 C25 C26 C31 167.7(3) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C25 C26 C31 C30 -179.9(3) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C26 -0.4(6) . . . . ?
C31 C26 C27 C28 -0.2(6) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C32 C37 C38 O6 -7.5(4) . . . . ?
C32 C37 C38 C39 172.4(3) . . . . ?
C33 C32 C37 C36 0.6(5) . . . . ?
C33 C32 C37 C38 178.9(3) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C35 C36 C37 C38 -177.9(3) . . . . ?
C36 C37 C38 O6 170.7(3) . . . . ?
C36 C37 C38 C39 -9.4(5) . . . . ?
C37 C32 C33 C34 -0.9(6) . . . . ?
C37 C38 C39 C40 175.5(3) . . . . ?
C38 C39 C40 O7 4.6(5) . . . . ?
C38 C39 C40 C41 -176.6(3) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C39 C40 C41 C46 -177.0(3) . . . . ?
C40 C41 C42 C43 -175.1(4) . . . . ?
C40 C41 C46 C45 175.9(3) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C41 C46 C45 -1.9(5) . . . . ?
C42 C43 C44 C45 -1.1(7) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C41 -0.3(6) . . . . ?
C46 C41 C42 C43 2.7(6) . . . . ?

_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1819445'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         'C92 H64 Er2 N6 O14'
_chemical_formula_sum            'C92 H64 Er2 N6 O14'
_chemical_formula_weight         1812.01
_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'
Er Er -0.2586 4.9576 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9705(14)
_cell_length_b                   13.7299(15)
_cell_length_c                   14.1740(15)
_cell_angle_alpha                96.00
_cell_angle_beta                 107.701(2)
_cell_angle_gamma                108.980(2)
_cell_volume                     1873.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    128
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20607
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      128.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6349
_reflns_number_total             6525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.763
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+1.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Er1 Er -0.17782(2) 0.44847(2) 0.39431(2) 0.01662(8) Uani 1 1 d . . . . .
O1 O 0.0563(2) 0.51972(17) 0.42775(16) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.5915(3) 0.7049(3) 1.1869(2) 0.0446(7) Uani 1 1 d . . . . .
O3 O 0.6948(3) 0.8636(3) 1.1752(2) 0.0512(8) Uani 1 1 d . . . . .
O4 O -0.1723(2) 0.60679(17) 0.47130(17) 0.0221(5) Uani 1 1 d . . . . .
O5 O -0.1822(2) 0.55707(18) 0.28102(17) 0.0239(5) Uani 1 1 d . . . . .
O6 O -0.2063(2) 0.34077(18) 0.24953(17) 0.0223(5) Uani 1 1 d . . . . .
O7 O -0.2192(2) 0.28140(18) 0.42279(17) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.3351(3) 0.5875(2) 0.5108(2) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.4461(3) 0.6278(2) 0.7143(2) 0.0233(6) Uani 1 1 d . . . . .
N3 N 0.6284(3) 0.7692(3) 1.1383(2) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.2752(3) 0.5662(2) 0.4084(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.1273(4) 0.5311(3) 0.3660(3) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.0681(3) 0.5106(3) 0.2612(3) 0.0227(7) Uani 1 1 d . . . . .
H3 H -0.029319 0.488378 0.230397 0.027 Uiso 1 1 calc R . . . .
C4 C 0.1476(4) 0.5217(3) 0.1991(3) 0.0280(8) Uani 1 1 d . . . . .
H4 H 0.102482 0.505963 0.127442 0.034 Uiso 1 1 calc R . . . .
C5 C 0.2890(4) 0.5547(3) 0.2391(3) 0.0295(8) Uani 1 1 d . . . . .
H5 H 0.340782 0.561476 0.195596 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3560(3) 0.5782(3) 0.3448(3) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.5010(4) 0.6137(3) 0.3935(3) 0.0244(8) Uani 1 1 d . . . . .
H7 H 0.558319 0.621296 0.354023 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5588(4) 0.6372(3) 0.4972(3) 0.0258(7) Uani 1 1 d . . . . .
H8 H 0.656223 0.662754 0.530666 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4709(4) 0.6226(3) 0.5533(3) 0.0224(7) Uani 1 1 d . . . . .
C10 C 0.5267(3) 0.6476(3) 0.6646(3) 0.0233(7) Uani 1 1 d . . . . .
H10 H 0.623735 0.678921 0.699881 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5035(4) 0.6631(3) 0.8219(3) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.5877(4) 0.7686(3) 0.8682(3) 0.0309(8) Uani 1 1 d . . . . .
H12 H 0.614505 0.816791 0.828036 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6322(4) 0.8030(3) 0.9720(3) 0.0321(8) Uani 1 1 d . . . . .
H13 H 0.691336 0.874399 1.004164 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5895(4) 0.7322(3) 1.0283(3) 0.0281(8) Uani 1 1 d . . . . .
C15 C 0.5076(4) 0.6274(3) 0.9846(3) 0.0322(8) Uani 1 1 d . . . . .
H15 H 0.481938 0.579885 1.025580 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4633(4) 0.5920(3) 0.8808(3) 0.0295(8) Uani 1 1 d . . . . .
H16 H 0.406075 0.520011 0.849502 0.035 Uiso 1 1 calc R . . . .
C17 C -0.0775(4) 0.7472(3) 0.6516(3) 0.0302(8) Uani 1 1 d . . . . .
H17 H -0.110232 0.673546 0.649255 0.036 Uiso 1 1 calc R . . . .
C18 C -0.0392(5) 0.8190(4) 0.7421(3) 0.0362(9) Uani 1 1 d . . . . .
H18 H -0.047411 0.794469 0.800927 0.043 Uiso 1 1 calc R . . . .
C19 C 0.0109(4) 0.9261(3) 0.7462(3) 0.0399(9) Uani 1 1 d . . . . .
H19 H 0.037577 0.975314 0.808063 0.048 Uiso 1 1 calc R . . . .
C20 C 0.0222(5) 0.9615(3) 0.6615(3) 0.0413(10) Uani 1 1 d . . . . .
H20 H 0.057551 1.035316 0.664821 0.050 Uiso 1 1 calc R . . . .
C21 C -0.0179(4) 0.8899(3) 0.5703(3) 0.0327(8) Uani 1 1 d . . . . .
H21 H -0.010609 0.915231 0.511606 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0683(3) 0.7823(3) 0.5643(3) 0.0239(7) Uani 1 1 d . . . . .
C23 C -0.1101(3) 0.7004(3) 0.4686(3) 0.0217(7) Uani 1 1 d . . . . .
C24 C -0.0807(4) 0.7292(3) 0.3837(3) 0.0254(7) Uani 1 1 d . . . . .
H24 H -0.031072 0.801626 0.388064 0.030 Uiso 1 1 calc R . . . .
C25 C -0.1208(3) 0.6566(3) 0.2934(3) 0.0241(7) Uani 1 1 d . . . . .
C26 C -0.0946(4) 0.6937(3) 0.2026(3) 0.0263(7) Uani 1 1 d . . . . .
C27 C -0.0083(5) 0.7960(3) 0.2089(3) 0.0389(9) Uani 1 1 d . . . . .
H27 H 0.036498 0.845431 0.272644 0.047 Uiso 1 1 calc R . . . .
C28 C 0.0130(6) 0.8267(4) 0.1230(4) 0.0508(12) Uani 1 1 d . . . . .
H28 H 0.072336 0.896891 0.128575 0.061 Uiso 1 1 calc R . . . .
C29 C -0.0504(5) 0.7571(4) 0.0305(4) 0.0490(12) Uani 1 1 d . . . . .
H29 H -0.035543 0.778671 -0.027916 0.059 Uiso 1 1 calc R . . . .
C30 C -0.1366(5) 0.6547(4) 0.0226(3) 0.0443(11) Uani 1 1 d . . . . .
H30 H -0.181400 0.605950 -0.041456 0.053 Uiso 1 1 calc R . . . .
C31 C -0.1575(4) 0.6233(3) 0.1085(3) 0.0349(9) Uani 1 1 d . . . . .
H31 H -0.215730 0.552728 0.102599 0.042 Uiso 1 1 calc R . . . .
C32 C -0.2467(4) 0.2886(3) 0.0485(3) 0.0293(8) Uani 1 1 d . . . . .
H32 H -0.208439 0.360640 0.083759 0.035 Uiso 1 1 calc R . . . .
C33 C -0.2714(4) 0.2642(3) -0.0553(3) 0.0371(9) Uani 1 1 d . . . . .
H33 H -0.247870 0.319347 -0.089599 0.045 Uiso 1 1 calc R . . . .
C34 C -0.3296(4) 0.1610(3) -0.1079(3) 0.0380(9) Uani 1 1 d . . . . .
H34 H -0.350740 0.144158 -0.179197 0.046 Uiso 1 1 calc R . . . .
C35 C -0.3572(6) 0.0816(4) -0.0558(3) 0.0490(12) Uani 1 1 d . . . . .
H35 H -0.394568 0.009735 -0.091326 0.059 Uiso 1 1 calc R . . . .
C36 C -0.3310(5) 0.1057(3) 0.0469(3) 0.0420(11) Uani 1 1 d . . . . .
H36 H -0.350277 0.050091 0.081358 0.050 Uiso 1 1 calc R . . . .
C37 C -0.2767(4) 0.2100(3) 0.1011(3) 0.0249(7) Uani 1 1 d . . . . .
C38 C -0.2559(3) 0.2411(3) 0.2111(2) 0.0207(7) Uani 1 1 d . . . . .
C39 C -0.2918(4) 0.1641(3) 0.2648(3) 0.0254(7) Uani 1 1 d . . . . .
H39 H -0.334576 0.092074 0.229207 0.031 Uiso 1 1 calc R . . . .
C40 C -0.2678(3) 0.1877(3) 0.3695(3) 0.0203(7) Uani 1 1 d . . . . .
C41 C -0.3001(3) 0.1005(3) 0.4244(3) 0.0253(7) Uani 1 1 d . . . . .
C42 C -0.3351(4) -0.0053(3) 0.3797(3) 0.0338(8) Uani 1 1 d . . . . .
H42 H -0.342553 -0.024324 0.311172 0.041 Uiso 1 1 calc R . . . .
C43 C -0.3593(5) -0.0829(3) 0.4350(4) 0.0452(11) Uani 1 1 d . . . . .
H43 H -0.382014 -0.154503 0.404430 0.054 Uiso 1 1 calc R . . . .
C44 C -0.3504(5) -0.0562(3) 0.5336(3) 0.0442(10) Uani 1 1 d . . . . .
H44 H -0.367317 -0.109365 0.571108 0.053 Uiso 1 1 calc R . . . .
C45 C -0.3169(5) 0.0474(3) 0.5782(3) 0.0419(10) Uani 1 1 d . . . . .
H45 H -0.311530 0.065422 0.646296 0.050 Uiso 1 1 calc R . . . .
C46 C -0.2910(4) 0.1259(3) 0.5245(3) 0.0310(8) Uani 1 1 d . . . . .
H46 H -0.266858 0.197327 0.556327 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.8229(4) 2_566 ?
Er1 O1 2.303(2) . ?
Er1 O1 2.382(2) 2_566 ?
Er1 O4 2.302(2) . ?
Er1 O5 2.303(2) . ?
Er1 O6 2.274(2) . ?
Er1 O7 2.293(2) . ?
Er1 N1 2.454(3) 2_566 ?
Er1 N2 2.652(3) 2_566 ?
O1 C2 1.327(4) . ?
O2 N3 1.218(5) . ?
O3 N3 1.223(5) . ?
O4 C23 1.254(4) . ?
O5 C25 1.277(4) . ?
O6 C38 1.283(4) . ?
O7 C40 1.271(4) . ?
N1 C1 1.353(4) . ?
N1 C9 1.320(5) . ?
N2 C10 1.271(4) . ?
N2 C11 1.420(5) . ?
N3 C14 1.469(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.430(4) . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(5) . ?
C6 C7 1.416(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(5) . ?
C9 C10 1.464(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 C16 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C17 C22 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 C23 1.511(5) . ?
C23 C24 1.401(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C25 C26 1.505(5) . ?
C26 C27 1.391(6) . ?
C26 C31 1.388(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(6) . ?
C37 C38 1.499(5) . ?
C38 C39 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.408(5) . ?
C40 C41 1.500(5) . ?
C41 C42 1.398(5) . ?
C41 C46 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
C46 H46 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
O1 Er1 Er1 36.02(5) . 2_566 ?
O1 Er1 Er1 34.65(5) 2_566 2_566 ?
O1 Er1 O1 70.66(8) . 2_566 ?
O1 Er1 N1 68.10(8) 2_566 2_566 ?
O1 Er1 N1 138.43(8) . 2_566 ?
O1 Er1 N2 158.05(9) . 2_566 ?
O1 Er1 N2 131.26(8) 2_566 2_566 ?
O4 Er1 Er1 79.50(6) . 2_566 ?
O4 Er1 O1 71.73(8) . 2_566 ?
O4 Er1 O1 91.25(8) . . ?
O4 Er1 O5 70.94(8) . . ?
O4 Er1 N1 71.25(8) . 2_566 ?
O4 Er1 N2 95.26(8) . 2_566 ?
O5 Er1 Er1 110.19(6) . 2_566 ?
O5 Er1 O1 82.47(8) . . ?
O5 Er1 O1 132.89(8) . 2_566 ?
O5 Er1 N1 123.26(8) . 2_566 ?
O5 Er1 N2 79.92(8) . 2_566 ?
O6 Er1 Er1 117.06(6) . 2_566 ?
O6 Er1 O1 137.55(8) . 2_566 ?
O6 Er1 O1 89.53(8) . . ?
O6 Er1 O4 148.16(8) . . ?
O6 Er1 O5 77.62(8) . . ?
O6 Er1 O7 72.36(8) . . ?
O6 Er1 N1 125.19(8) . 2_566 ?
O6 Er1 N2 74.00(9) . 2_566 ?
O7 Er1 Er1 90.62(6) . 2_566 ?
O7 Er1 O1 76.87(8) . 2_566 ?
O7 Er1 O1 104.64(8) . . ?
O7 Er1 O4 137.55(8) . . ?
O7 Er1 O5 148.98(8) . . ?
O7 Er1 N1 70.92(8) . 2_566 ?
O7 Er1 N2 84.44(8) . 2_566 ?
N1 Er1 Er1 102.61(6) 2_566 2_566 ?
N1 Er1 N2 63.28(9) 2_566 2_566 ?
N2 Er1 Er1 165.88(6) 2_566 2_566 ?
Er1 O1 Er1 109.34(8) . 2_566 ?
C2 O1 Er1 131.2(2) . . ?
C2 O1 Er1 118.8(2) . 2_566 ?
C23 O4 Er1 131.7(2) . . ?
C25 O5 Er1 131.6(2) . . ?
C38 O6 Er1 137.3(2) . . ?
C40 O7 Er1 137.1(2) . . ?
C1 N1 Er1 116.3(2) . 2_566 ?
C9 N1 Er1 124.2(2) . 2_566 ?
C9 N1 C1 119.5(3) . . ?
C10 N2 Er1 116.2(2) . 2_566 ?
C10 N2 C11 118.6(3) . . ?
C11 N2 Er1 124.4(2) . 2_566 ?
O2 N3 O3 124.0(3) . . ?
O2 N3 C14 118.4(3) . . ?
O3 N3 C14 117.6(3) . . ?
N1 C1 C2 117.4(3) . . ?
N1 C1 C6 121.3(3) . . ?
C6 C1 C2 121.3(3) . . ?
O1 C2 C1 119.3(3) . . ?
O1 C2 C3 124.2(3) . . ?
C3 C2 C1 116.5(3) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C7 123.6(3) . . ?
C7 C6 C1 117.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(3) . . ?
C9 C8 H8 120.8 . . ?
N1 C9 C8 123.3(3) . . ?
N1 C9 C10 115.7(3) . . ?
C8 C9 C10 121.1(3) . . ?
N2 C10 C9 120.5(3) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 N2 121.2(3) . . ?
C12 C11 C16 120.1(3) . . ?
C16 C11 N2 118.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 N3 119.5(3) . . ?
C15 C14 N3 118.3(3) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C22 120.6(4) . . ?
C22 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C23 118.1(3) . . ?
C21 C22 C17 118.5(3) . . ?
C21 C22 C23 123.4(3) . . ?
O4 C23 C22 115.4(3) . . ?
O4 C23 C24 123.5(3) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.9(3) . . ?
C25 C24 H24 118.6 . . ?
O5 C25 C24 123.6(3) . . ?
O5 C25 C26 116.1(3) . . ?
C24 C25 C26 120.2(3) . . ?
C27 C26 C25 122.7(3) . . ?
C31 C26 C25 119.2(3) . . ?
C31 C26 C27 118.1(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.9(4) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 H32 119.4 . . ?
C37 C32 H32 119.4 . . ?
C37 C32 C33 121.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(4) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 117.6(3) . . ?
C32 C37 C38 118.8(3) . . ?
C36 C37 C38 123.6(3) . . ?
O6 C38 C37 115.8(3) . . ?
O6 C38 C39 123.8(3) . . ?
C39 C38 C37 120.3(3) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.1(3) . . ?
C40 C39 H39 118.4 . . ?
O7 C40 C39 123.4(3) . . ?
O7 C40 C41 116.2(3) . . ?
C39 C40 C41 120.4(3) . . ?
C42 C41 C40 122.5(3) . . ?
C46 C41 C40 118.9(3) . . ?
C46 C41 C42 118.5(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?

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
Er1 O1 C2 C1 -2.4(4) 2_566 . . . ?
Er1 O1 C2 C1 -171.8(2) . . . . ?
Er1 O1 C2 C3 7.7(5) . . . . ?
Er1 O1 C2 C3 177.1(3) 2_566 . . . ?
Er1 O4 C23 C22 -148.6(2) . . . . ?
Er1 O4 C23 C24 31.6(5) . . . . ?
Er1 O5 C25 C24 -27.9(5) . . . . ?
Er1 O5 C25 C26 153.0(2) . . . . ?
Er1 O6 C38 C37 167.9(2) . . . . ?
Er1 O6 C38 C39 -11.0(5) . . . . ?
Er1 O7 C40 C39 11.7(5) . . . . ?
Er1 O7 C40 C41 -168.1(2) . . . . ?
Er1 N1 C1 C2 3.7(4) 2_566 . . . ?
Er1 N1 C1 C6 -176.4(2) 2_566 . . . ?
Er1 N1 C9 C8 176.3(3) 2_566 . . . ?
Er1 N1 C9 C10 -4.5(4) 2_566 . . . ?
Er1 N2 C10 C9 -3.7(4) 2_566 . . . ?
Er1 N2 C11 C12 -115.9(3) 2_566 . . . ?
Er1 N2 C11 C16 58.1(4) 2_566 . . . ?
O1 C2 C3 C4 -178.6(3) . . . . ?
O2 N3 C14 C13 -178.8(4) . . . . ?
O2 N3 C14 C15 2.9(5) . . . . ?
O3 N3 C14 C13 2.2(5) . . . . ?
O3 N3 C14 C15 -176.1(4) . . . . ?
O4 C23 C24 C25 1.6(5) . . . . ?
O5 C25 C26 C27 -168.4(3) . . . . ?
O5 C25 C26 C31 11.0(5) . . . . ?
O6 C38 C39 C40 -4.9(5) . . . . ?
O7 C40 C41 C42 -170.6(3) . . . . ?
O7 C40 C41 C46 7.5(5) . . . . ?
N1 C1 C2 O1 -1.0(4) . . . . ?
N1 C1 C2 C3 179.4(3) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
N1 C1 C6 C7 -0.3(5) . . . . ?
N1 C9 C10 N2 5.4(5) . . . . ?
N2 C11 C12 C13 174.2(3) . . . . ?
N2 C11 C16 C15 -174.0(3) . . . . ?
N3 C14 C15 C16 176.4(3) . . . . ?
C1 N1 C9 C8 -1.6(5) . . . . ?
C1 N1 C9 C10 177.6(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C6 C7 C8 -1.4(5) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C1 C6 C7 179.7(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
C6 C1 C2 O1 179.1(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C7 C8 C9 N1 -0.1(5) . . . . ?
C7 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 N2 -175.4(3) . . . . ?
C9 N1 C1 C2 -178.2(3) . . . . ?
C9 N1 C1 C6 1.7(5) . . . . ?
C10 N2 C11 C12 53.1(5) . . . . ?
C10 N2 C11 C16 -132.8(4) . . . . ?
C11 N2 C10 C9 -173.6(3) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C12 C13 C14 N3 -176.0(3) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C17 C22 C23 O4 11.8(4) . . . . ?
C17 C22 C23 C24 -168.4(3) . . . . ?
C18 C17 C22 C21 1.1(6) . . . . ?
C18 C17 C22 C23 179.4(3) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 O4 -170.0(3) . . . . ?
C21 C22 C23 C24 9.8(5) . . . . ?
C22 C17 C18 C19 -1.2(6) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C23 C24 C25 O5 -3.3(6) . . . . ?
C23 C24 C25 C26 175.7(3) . . . . ?
C24 C25 C26 C27 12.6(5) . . . . ?
C24 C25 C26 C31 -168.0(3) . . . . ?
C25 C26 C27 C28 179.9(4) . . . . ?
C25 C26 C31 C30 179.6(4) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C26 C31 C30 -1.0(6) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C26 0.9(6) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?
C32 C33 C34 C35 -3.1(6) . . . . ?
C32 C37 C38 O6 -2.3(5) . . . . ?
C32 C37 C38 C39 176.6(3) . . . . ?
C33 C32 C37 C36 0.7(6) . . . . ?
C33 C32 C37 C38 -176.3(3) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 C32 -1.7(7) . . . . ?
C35 C36 C37 C38 175.3(4) . . . . ?
C36 C37 C38 O6 -179.1(4) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C37 C38 C39 C40 176.3(3) . . . . ?
C38 C39 C40 O7 4.5(5) . . . . ?
C38 C39 C40 C41 -175.7(3) . . . . ?
C39 C40 C41 C42 9.5(5) . . . . ?
C39 C40 C41 C46 -172.4(3) . . . . ?
C40 C41 C42 C43 177.7(4) . . . . ?
C40 C41 C46 C45 -178.5(3) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C42 C41 C46 C45 -0.3(6) . . . . ?
C42 C43 C44 C45 -0.3(7) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C41 0.8(6) . . . . ?
C46 C41 C42 C43 -0.5(6) . . . . ?

_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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1819443'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         'C92 H64 N6 O14 Tb2'
_chemical_formula_sum            'C92 H64 N6 O14 Tb2'
_chemical_formula_weight         1795.33
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9942(13)
_cell_length_b                   13.7640(16)
_cell_length_c                   14.1936(15)
_cell_angle_alpha                95.9160(10)
_cell_angle_beta                 107.5640(10)
_cell_angle_gamma                108.860(2)
_cell_volume                     1889.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24373
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7677
_reflns_number_total             8535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.008
_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+1.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Tb1 Tb 0.67810(2) 0.55199(2) 0.10713(2) 0.02017(4) Uani 1 1 d . . . . .
O1 O 0.55829(15) 0.52185(13) -0.07284(12) 0.0228(3) Uani 1 1 d . . . . .
O2 O 1.0926(2) 0.7046(2) 0.68521(16) 0.0519(6) Uani 1 1 d . . . . .
O3 O 1.1967(2) 0.86270(19) 0.67321(17) 0.0578(6) Uani 1 1 d . . . . .
O4 O 0.67087(16) 0.39205(13) 0.02861(13) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.68172(17) 0.44061(13) 0.22070(12) 0.0282(4) Uani 1 1 d . . . . .
O6 O 0.70809(17) 0.66175(13) 0.25388(12) 0.0262(4) Uani 1 1 d . . . . .
O7 O 0.72214(17) 0.72183(13) 0.08069(12) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.83641(18) 0.58807(14) 0.01004(14) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.9479(2) 0.62807(17) 0.21332(15) 0.0281(4) Uani 1 1 d . . . . .
N3 N 1.1297(2) 0.7692(2) 0.63637(18) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.7776(2) 0.56656(17) -0.09203(17) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.6300(2) 0.53236(18) -0.13449(17) 0.0223(5) Uani 1 1 d . . . . .
C3 C 0.5708(2) 0.51080(19) -0.23894(18) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.473665 0.488083 -0.269613 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6505(3) 0.5216(2) -0.30073(19) 0.0326(6) Uani 1 1 d . . . . .
H4 H 0.605653 0.506200 -0.372161 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7909(3) 0.5537(2) -0.26167(19) 0.0319(6) Uani 1 1 d . . . . .
H5 H 0.842262 0.559570 -0.305338 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8577(2) 0.57794(18) -0.15574(19) 0.0253(5) Uani 1 1 d . . . . .
C7 C 1.0017(2) 0.6134(2) -0.1077(2) 0.0291(5) Uani 1 1 d . . . . .
H7 H 1.058842 0.621089 -0.147187 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0590(2) 0.6366(2) -0.0045(2) 0.0288(5) Uani 1 1 d . . . . .
H8 H 1.155992 0.661536 0.028348 0.035 Uiso 1 1 calc R . . . .
C9 C 0.9729(2) 0.62310(18) 0.05246(18) 0.0240(5) Uani 1 1 d . . . . .
C10 C 1.0288(2) 0.64832(19) 0.16347(19) 0.0278(5) Uani 1 1 d . . . . .
H10 H 1.125462 0.679769 0.198416 0.033 Uiso 1 1 calc R . . . .
C11 C 1.0052(2) 0.6635(2) 0.32104(18) 0.0286(5) Uani 1 1 d . . . . .
C12 C 1.0905(3) 0.7684(2) 0.3668(2) 0.0353(6) Uani 1 1 d . . . . .
H12 H 1.118706 0.816158 0.326755 0.042 Uiso 1 1 calc R . . . .
C13 C 1.1338(3) 0.8025(2) 0.4712(2) 0.0377(6) Uani 1 1 d . . . . .
H13 H 1.192446 0.873491 0.503318 0.045 Uiso 1 1 calc R . . . .
C14 C 1.0910(3) 0.7323(2) 0.52720(19) 0.0329(6) Uani 1 1 d . . . . .
C15 C 1.0087(3) 0.6281(2) 0.4831(2) 0.0366(6) Uani 1 1 d . . . . .
H15 H 0.981932 0.580385 0.523620 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9657(3) 0.5939(2) 0.3792(2) 0.0347(6) Uani 1 1 d . . . . .
H16 H 0.908884 0.522285 0.347921 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5761(3) 0.2521(2) -0.1505(2) 0.0350(6) Uani 1 1 d . . . . .
H17 H 0.607916 0.325583 -0.148115 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5388(3) 0.1818(2) -0.2410(2) 0.0422(7) Uani 1 1 d . . . . .
H18 H 0.546890 0.206924 -0.299586 0.051 Uiso 1 1 calc R . . . .
C19 C 0.4898(3) 0.0752(2) -0.2452(2) 0.0464(7) Uani 1 1 d . . . . .
H19 H 0.464364 0.026579 -0.306874 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4778(3) 0.0396(2) -0.1619(2) 0.0469(8) Uani 1 1 d . . . . .
H20 H 0.441935 -0.034047 -0.165768 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5177(3) 0.1102(2) -0.0703(2) 0.0401(7) Uani 1 1 d . . . . .
H21 H 0.510024 0.084156 -0.012060 0.048 Uiso 1 1 calc R . . . .
C22 C 0.5680(2) 0.21723(19) -0.06329(19) 0.0269(5) Uani 1 1 d . . . . .
C23 C 0.6094(2) 0.29836(18) 0.03186(18) 0.0247(5) Uani 1 1 d . . . . .
C24 C 0.5799(3) 0.2696(2) 0.11657(19) 0.0291(5) Uani 1 1 d . . . . .
H24 H 0.530176 0.197518 0.111999 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6198(2) 0.34160(19) 0.20770(18) 0.0267(5) Uani 1 1 d . . . . .
C26 C 0.5920(3) 0.3038(2) 0.29750(19) 0.0321(6) Uani 1 1 d . . . . .
C27 C 0.5053(3) 0.2023(2) 0.2907(2) 0.0440(7) Uani 1 1 d . . . . .
H27 H 0.461224 0.153759 0.226902 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4819(4) 0.1704(3) 0.3750(3) 0.0563(9) Uani 1 1 d . . . . .
H28 H 0.421050 0.100859 0.368524 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5467(4) 0.2395(3) 0.4685(3) 0.0568(9) Uani 1 1 d . . . . .
H29 H 0.532001 0.217529 0.526762 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6330(3) 0.3406(3) 0.4766(2) 0.0521(9) Uani 1 1 d . . . . .
H30 H 0.677654 0.388459 0.540779 0.062 Uiso 1 1 calc R . . . .
C31 C 0.6551(3) 0.3730(3) 0.3918(2) 0.0394(6) Uani 1 1 d . . . . .
H31 H 0.713950 0.443238 0.398308 0.047 Uiso 1 1 calc R . . . .
C32 C 0.7491(3) 0.7133(2) 0.4542(2) 0.0352(6) Uani 1 1 d . . . . .
H32 H 0.709461 0.641635 0.418879 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7753(3) 0.7373(2) 0.5575(2) 0.0420(7) Uani 1 1 d . . . . .
H33 H 0.753096 0.682158 0.591891 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8327(3) 0.8399(3) 0.6104(2) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.853657 0.856285 0.681501 0.051 Uiso 1 1 calc R . . . .
C35 C 0.8596(4) 0.9188(3) 0.5590(2) 0.0536(9) Uani 1 1 d . . . . .
H35 H 0.897167 0.990246 0.594700 0.064 Uiso 1 1 calc R . . . .
C36 C 0.8325(4) 0.8955(2) 0.4554(2) 0.0462(8) Uani 1 1 d . . . . .
H36 H 0.850328 0.951027 0.420817 0.055 Uiso 1 1 calc R . . . .
C37 C 0.7795(2) 0.7913(2) 0.40195(18) 0.0275(5) Uani 1 1 d . . . . .
C38 C 0.7582(2) 0.76051(19) 0.29182(17) 0.0245(5) Uani 1 1 d . . . . .
C39 C 0.7938(3) 0.83720(19) 0.23791(18) 0.0285(5) Uani 1 1 d . . . . .
H39 H 0.836137 0.908831 0.273468 0.034 Uiso 1 1 calc R . . . .
C40 C 0.7707(2) 0.81463(19) 0.13388(18) 0.0244(5) Uani 1 1 d . . . . .
C41 C 0.8019(2) 0.9021(2) 0.07936(19) 0.0288(5) Uani 1 1 d . . . . .
C42 C 0.7922(3) 0.8774(2) -0.0209(2) 0.0363(6) Uani 1 1 d . . . . .
H42 H 0.767857 0.806242 -0.052806 0.044 Uiso 1 1 calc R . . . .
C43 C 0.8177(3) 0.9553(3) -0.0745(2) 0.0490(8) Uani 1 1 d . . . . .
H43 H 0.812015 0.937394 -0.142580 0.059 Uiso 1 1 calc R . . . .
C44 C 0.8512(4) 1.0586(3) -0.0301(3) 0.0538(8) Uani 1 1 d . . . . .
H44 H 0.867827 1.111885 -0.067377 0.065 Uiso 1 1 calc R . . . .
C45 C 0.8606(4) 1.0843(2) 0.0692(3) 0.0532(8) Uani 1 1 d . . . . .
H45 H 0.883336 1.155504 0.100229 0.064 Uiso 1 1 calc R . . . .
C46 C 0.8371(3) 1.0070(2) 0.1236(2) 0.0404(7) Uani 1 1 d . . . . .
H46 H 0.845186 1.025748 0.192144 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8633(4) 2_665 ?
Tb1 O1 2.3348(15) 2_665 ?
Tb1 O1 2.4145(15) . ?
Tb1 O4 2.3286(16) . ?
Tb1 O5 2.3368(18) . ?
Tb1 O6 2.3118(16) . ?
Tb1 O7 2.3234(17) . ?
Tb1 N1 2.4909(19) . ?
Tb1 N2 2.6708(19) . ?
O1 C2 1.333(3) . ?
O2 N3 1.225(3) . ?
O3 N3 1.220(3) . ?
O4 C23 1.261(3) . ?
O5 C25 1.276(3) . ?
O6 C38 1.276(3) . ?
O7 C40 1.266(3) . ?
N1 C1 1.352(3) . ?
N1 C9 1.331(3) . ?
N2 C10 1.277(3) . ?
N2 C11 1.428(3) . ?
N3 C14 1.463(3) . ?
C1 C2 1.441(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.410(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(3) . ?
C9 C10 1.465(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(4) . ?
C11 C16 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C22 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 C23 1.506(3) . ?
C23 C24 1.399(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(3) . ?
C25 C26 1.503(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C32 C37 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C37 C38 1.502(3) . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(3) . ?
C40 C41 1.500(4) . ?
C41 C42 1.392(4) . ?
C41 C46 1.391(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C46 H46 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
O1 Tb1 Tb1 36.26(4) 2_665 2_665 ?
O1 Tb1 Tb1 34.89(4) . 2_665 ?
O1 Tb1 O1 71.15(6) 2_665 . ?
O1 Tb1 O5 82.02(6) 2_665 . ?
O1 Tb1 N1 137.87(6) 2_665 . ?
O1 Tb1 N1 67.18(6) . . ?
O1 Tb1 N2 129.73(6) . . ?
O1 Tb1 N2 159.05(6) 2_665 . ?
O4 Tb1 Tb1 78.57(4) . 2_665 ?
O4 Tb1 O1 90.02(6) . 2_665 ?
O4 Tb1 O1 71.48(6) . . ?
O4 Tb1 O5 70.62(6) . . ?
O4 Tb1 N1 71.38(6) . . ?
O4 Tb1 N2 95.42(6) . . ?
O5 Tb1 Tb1 110.00(4) . 2_665 ?
O5 Tb1 O1 132.95(6) . . ?
O5 Tb1 N1 123.20(6) . . ?
O5 Tb1 N2 80.76(6) . . ?
O6 Tb1 Tb1 117.89(4) . 2_665 ?
O6 Tb1 O1 137.65(6) . . ?
O6 Tb1 O1 90.56(6) . 2_665 ?
O6 Tb1 O4 148.56(6) . . ?
O6 Tb1 O5 78.35(6) . . ?
O6 Tb1 O7 71.40(6) . . ?
O6 Tb1 N1 124.94(6) . . ?
O6 Tb1 N2 74.35(6) . . ?
O7 Tb1 Tb1 91.53(4) . 2_665 ?
O7 Tb1 O1 77.29(5) . . ?
O7 Tb1 O1 105.77(6) . 2_665 ?
O7 Tb1 O4 138.06(6) . . ?
O7 Tb1 O5 148.68(6) . . ?
O7 Tb1 N1 71.07(6) . . ?
O7 Tb1 N2 83.47(6) . . ?
N1 Tb1 Tb1 101.88(4) . 2_665 ?
N1 Tb1 N2 62.68(6) . . ?
N2 Tb1 Tb1 164.56(5) . 2_665 ?
Tb1 O1 Tb1 108.85(6) 2_665 . ?
C2 O1 Tb1 119.10(13) . . ?
C2 O1 Tb1 131.05(13) . 2_665 ?
C23 O4 Tb1 131.96(15) . . ?
C25 O5 Tb1 131.51(15) . . ?
C38 O6 Tb1 137.31(16) . . ?
C40 O7 Tb1 137.68(16) . . ?
C1 N1 Tb1 116.80(14) . . ?
C9 N1 Tb1 123.98(15) . . ?
C9 N1 C1 119.2(2) . . ?
C10 N2 Tb1 117.18(16) . . ?
C10 N2 C11 118.4(2) . . ?
C11 N2 Tb1 123.55(15) . . ?
O2 N3 C14 118.2(2) . . ?
O3 N3 O2 123.9(3) . . ?
O3 N3 C14 117.9(3) . . ?
N1 C1 C2 117.3(2) . . ?
N1 C1 C6 121.7(2) . . ?
C6 C1 C2 121.0(2) . . ?
O1 C2 C1 119.4(2) . . ?
O1 C2 C3 123.7(2) . . ?
C3 C2 C1 116.9(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 123.5(2) . . ?
C7 C6 C1 117.2(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.7(2) . . ?
N1 C9 C10 115.8(2) . . ?
C8 C9 C10 121.4(2) . . ?
N2 C10 C9 120.1(2) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 N2 121.1(2) . . ?
C16 C11 N2 118.5(2) . . ?
C16 C11 C12 120.2(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 N3 119.4(2) . . ?
C13 C14 C15 121.8(2) . . ?
C15 C14 N3 118.8(3) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C22 121.3(3) . . ?
C22 C17 H17 119.4 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C23 118.2(2) . . ?
C21 C22 C17 117.8(2) . . ?
C21 C22 C23 124.0(2) . . ?
O4 C23 C22 115.2(2) . . ?
O4 C23 C24 123.5(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.4(2) . . ?
C25 C24 H24 118.3 . . ?
O5 C25 C24 123.5(2) . . ?
O5 C25 C26 116.2(2) . . ?
C24 C25 C26 120.3(2) . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 C25 119.0(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 H32 119.4 . . ?
C37 C32 H32 119.4 . . ?
C37 C32 C33 121.3(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 117.8(2) . . ?
C32 C37 C38 118.9(2) . . ?
C36 C37 C38 123.3(2) . . ?
O6 C38 C37 115.6(2) . . ?
O6 C38 C39 124.0(2) . . ?
C39 C38 C37 120.4(2) . . ?
C38 C39 H39 118.2 . . ?
C38 C39 C40 123.6(2) . . ?
C40 C39 H39 118.2 . . ?
O7 C40 C39 123.2(2) . . ?
O7 C40 C41 116.3(2) . . ?
C39 C40 C41 120.4(2) . . ?
C42 C41 C40 118.8(2) . . ?
C42 C41 C46 118.1(3) . . ?
C46 C41 C40 123.0(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.6 . . ?

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
Tb1 O1 C2 C1 -170.33(15) 2_665 . . . ?
Tb1 O1 C2 C1 -3.1(3) . . . . ?
Tb1 O1 C2 C3 175.94(18) . . . . ?
Tb1 O1 C2 C3 8.7(3) 2_665 . . . ?
Tb1 O4 C23 C22 149.32(16) . . . . ?
Tb1 O4 C23 C24 -30.5(3) . . . . ?
Tb1 O5 C25 C24 28.5(3) . . . . ?
Tb1 O5 C25 C26 -152.30(16) . . . . ?
Tb1 O6 C38 C37 -167.59(15) . . . . ?
Tb1 O6 C38 C39 11.6(4) . . . . ?
Tb1 O7 C40 C39 -11.6(4) . . . . ?
Tb1 O7 C40 C41 169.05(15) . . . . ?
Tb1 N1 C1 C2 4.5(3) . . . . ?
Tb1 N1 C1 C6 -176.08(17) . . . . ?
Tb1 N1 C9 C8 175.98(18) . . . . ?
Tb1 N1 C9 C10 -4.7(3) . . . . ?
Tb1 N2 C10 C9 -4.1(3) . . . . ?
Tb1 N2 C11 C12 -116.9(2) . . . . ?
Tb1 N2 C11 C16 57.9(3) . . . . ?
O1 C2 C3 C4 -179.1(2) . . . . ?
O2 N3 C14 C13 -178.5(3) . . . . ?
O2 N3 C14 C15 3.3(4) . . . . ?
O3 N3 C14 C13 1.8(4) . . . . ?
O3 N3 C14 C15 -176.4(3) . . . . ?
O4 C23 C24 C25 -2.3(4) . . . . ?
O5 C25 C26 C27 168.3(2) . . . . ?
O5 C25 C26 C31 -11.5(3) . . . . ?
O6 C38 C39 C40 4.1(4) . . . . ?
O7 C40 C41 C42 -7.7(3) . . . . ?
O7 C40 C41 C46 170.8(2) . . . . ?
N1 C1 C2 O1 -1.0(3) . . . . ?
N1 C1 C2 C3 179.8(2) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
N1 C1 C6 C7 -0.4(3) . . . . ?
N1 C9 C10 N2 5.8(3) . . . . ?
N2 C11 C12 C13 173.9(2) . . . . ?
N2 C11 C16 C15 -173.8(2) . . . . ?
N3 C14 C15 C16 176.6(2) . . . . ?
C1 N1 C9 C8 -1.5(3) . . . . ?
C1 N1 C9 C10 177.8(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6 C7 C8 -0.9(4) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 179.0(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C6 C1 C2 O1 179.5(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 N1 0.2(4) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C8 C9 C10 N2 -174.9(2) . . . . ?
C9 N1 C1 C2 -177.9(2) . . . . ?
C9 N1 C1 C6 1.6(3) . . . . ?
C10 N2 C11 C12 51.9(3) . . . . ?
C10 N2 C11 C16 -133.2(3) . . . . ?
C11 N2 C10 C9 -173.7(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C12 C13 C14 N3 -176.5(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C22 C23 O4 -12.0(3) . . . . ?
C17 C22 C23 C24 167.8(2) . . . . ?
C18 C17 C22 C21 -1.9(4) . . . . ?
C18 C17 C22 C23 -179.5(2) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C21 C22 C17 0.7(4) . . . . ?
C20 C21 C22 C23 178.2(3) . . . . ?
C21 C22 C23 O4 170.5(2) . . . . ?
C21 C22 C23 C24 -9.7(4) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C22 C23 C24 C25 178.0(2) . . . . ?
C23 C24 C25 O5 3.0(4) . . . . ?
C23 C24 C25 C26 -176.2(2) . . . . ?
C24 C25 C26 C27 -12.4(4) . . . . ?
C24 C25 C26 C31 167.7(2) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C25 C26 C31 C30 -179.3(2) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C26 C31 C30 0.8(4) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C26 -0.8(5) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C32 C33 C34 C35 2.3(5) . . . . ?
C32 C37 C38 O6 2.2(3) . . . . ?
C32 C37 C38 C39 -177.0(2) . . . . ?
C33 C32 C37 C36 -2.4(4) . . . . ?
C33 C32 C37 C38 175.7(2) . . . . ?
C33 C34 C35 C36 -1.7(5) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C32 3.0(5) . . . . ?
C35 C36 C37 C38 -175.1(3) . . . . ?
C36 C37 C38 O6 -179.7(3) . . . . ?
C36 C37 C38 C39 1.1(4) . . . . ?
C37 C32 C33 C34 -0.2(5) . . . . ?
C37 C38 C39 C40 -176.7(2) . . . . ?
C38 C39 C40 O7 -4.1(4) . . . . ?
C38 C39 C40 C41 175.2(2) . . . . ?
C39 C40 C41 C42 173.0(2) . . . . ?
C39 C40 C41 C46 -8.6(4) . . . . ?
C40 C41 C42 C43 178.8(3) . . . . ?
C40 C41 C46 C45 -177.9(3) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C44 C45 C46 C41 -0.9(5) . . . . ?
C46 C41 C42 C43 0.3(4) . . . . ?

_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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1819446'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         '2(C46 H32 N3 Nd O7), 2.5(C2 H3 N)'
_chemical_formula_sum            'C97 H71.50 N8.50 Nd2 O14'
_chemical_formula_weight         1868.60
_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'
Nd Nd -0.1943 3.0179 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3473(18)
_cell_length_b                   20.187(3)
_cell_length_c                   20.445(3)
_cell_angle_alpha                91.118(4)
_cell_angle_beta                 91.324(6)
_cell_angle_gamma                95.040(6)
_cell_volume                     4251.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8274
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8216
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46781
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.997
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12113
_reflns_number_total             14871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         14871
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.059
_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)+(0.0414P)²+8.6671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0994
_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
2. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C93) \\sim
Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq,
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N7(0.5) C93(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56),
 C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C85(H85), C88(H88), C89(H89),
  C90(H90), C91(H91), C92(H92)
4.b Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Nd1 Nd 0.43605(2) 0.04815(2) 0.07694(2) 0.02047(7) Uani 1 1 d . . . . .
Nd2 Nd 0.93578(2) 0.57536(2) 0.45061(2) 0.03137(8) Uani 1 1 d . . . . .
O1 O 0.3890(2) 0.01346(14) -0.03739(13) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.2996(4) 0.09671(19) 0.47048(16) 0.0492(9) Uani 1 1 d . . . . .
O3 O 0.4367(5) 0.1791(2) 0.45194(18) 0.0714(13) Uani 1 1 d . . . . .
O4 O 0.3376(3) -0.06383(13) 0.09017(13) 0.0259(6) Uani 1 1 d . . . . .
O5 O 0.4712(3) 0.01407(13) 0.18544(13) 0.0250(6) Uani 1 1 d . . . . .
O6 O 0.6155(3) 0.12109(16) 0.11611(16) 0.0392(8) Uani 1 1 d . . . . .
O7 O 0.4157(3) 0.16097(15) 0.04394(16) 0.0402(8) Uani 1 1 d . . . . .
O8 O 0.8827(3) 0.46126(14) 0.48553(16) 0.0339(7) Uani 1 1 d . . . . .
O9 O 1.0371(4) 0.91792(17) 0.28729(18) 0.0501(9) Uani 1 1 d . . . . .
O10 O 0.8872(4) 0.96124(17) 0.33999(18) 0.0558(10) Uani 1 1 d . . . . .
O11 O 0.9850(3) 0.68890(14) 0.48205(16) 0.0352(7) Uani 1 1 d . . . . .
O12 O 0.8585(3) 0.59715(14) 0.55931(16) 0.0347(7) Uani 1 1 d . . . . .
O13 O 1.1078(3) 0.61370(16) 0.38177(16) 0.0397(8) Uani 1 1 d . . . . .
O14 O 0.9020(3) 0.53028(16) 0.3400(2) 0.0455(9) Uani 1 1 d . . . . .
N1 N 0.2029(3) 0.06224(16) 0.03487(16) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.2635(3) 0.09589(18) 0.16189(17) 0.0292(8) Uani 1 1 d . . . . .
N3 N 0.3600(4) 0.1342(2) 0.43330(19) 0.0419(10) Uani 1 1 d . . . . .
N4 N 0.6946(3) 0.53128(17) 0.4355(2) 0.0349(9) Uani 1 1 d . . . . .
N5 N 0.7649(4) 0.65563(18) 0.3953(2) 0.0382(10) Uani 1 1 d . . . . .
N6 N 0.9402(4) 0.91331(19) 0.3205(2) 0.0394(10) Uani 1 1 d . . . . .
C1 C 0.1775(4) 0.05111(19) -0.03003(19) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.2766(4) 0.0247(2) -0.06741(19) 0.0245(9) Uani 1 1 d . . . . .
C3 C 0.2505(4) 0.0116(2) -0.1335(2) 0.0289(10) Uani 1 1 d . . . . .
H3 H 0.313952 -0.006749 -0.159534 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1315(4) 0.0253(2) -0.1624(2) 0.0331(11) Uani 1 1 d . . . . .
H4 H 0.116447 0.015934 -0.207807 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0369(4) 0.0516(2) -0.1274(2) 0.0317(10) Uani 1 1 d . . . . .
H5 H -0.042196 0.060879 -0.148300 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0576(4) 0.0648(2) -0.0598(2) 0.0270(9) Uani 1 1 d . . . . .
C7 C -0.0355(4) 0.0899(2) -0.0191(2) 0.0299(10) Uani 1 1 d . . . . .
H7 H -0.117248 0.099316 -0.037053 0.036 Uiso 1 1 calc R . . . .
C8 C -0.0085(4) 0.1007(2) 0.0459(2) 0.0306(10) Uani 1 1 d . . . . .
H8 H -0.070988 0.117535 0.073603 0.037 Uiso 1 1 calc R . . . .
C9 C 0.1129(4) 0.0867(2) 0.0714(2) 0.0257(9) Uani 1 1 d . . . . .
C10 C 0.1459(4) 0.0983(2) 0.1407(2) 0.0309(10) Uani 1 1 d . . . . .
H10 H 0.080225 0.107654 0.170342 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2861(4) 0.1057(2) 0.2312(2) 0.0275(9) Uani 1 1 d . . . . .
C12 C 0.2154(4) 0.0663(2) 0.2750(2) 0.0321(10) Uani 1 1 d . . . . .
H12 H 0.150354 0.033299 0.259323 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2397(5) 0.0750(2) 0.3415(2) 0.0330(10) Uani 1 1 d . . . . .
H13 H 0.192285 0.048251 0.371978 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3340(4) 0.1234(2) 0.3625(2) 0.0312(10) Uani 1 1 d . . . . .
C15 C 0.4073(5) 0.1625(2) 0.3195(2) 0.0343(11) Uani 1 1 d . . . . .
H15 H 0.472530 0.195356 0.335251 0.041 Uiso 1 1 calc R . . . .
C16 C 0.3831(4) 0.1525(2) 0.2532(2) 0.0319(10) Uani 1 1 d . . . . .
H16 H 0.433438 0.177863 0.222679 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2795(5) -0.2023(2) 0.0608(2) 0.0424(12) Uani 1 1 d . . . . .
H17 H 0.338761 -0.181339 0.031276 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2160(7) -0.2641(3) 0.0453(3) 0.0641(18) Uani 1 1 d . . . . .
H18 H 0.235105 -0.286080 0.005629 0.077 Uiso 1 1 calc R . . . .
C19 C 0.1269(6) -0.2938(3) 0.0857(3) 0.0544(15) Uani 1 1 d . . . . .
H19 H 0.082572 -0.335674 0.073903 0.065 Uiso 1 1 calc R . . . .
C20 C 0.1018(6) -0.2627(3) 0.1431(3) 0.0565(15) Uani 1 1 d . . . . .
H20 H 0.039246 -0.282939 0.171508 0.068 Uiso 1 1 calc R . . . .
C21 C 0.1671(5) -0.2020(3) 0.1603(3) 0.0508(14) Uani 1 1 d . . . . .
H21 H 0.150119 -0.181059 0.200862 0.061 Uiso 1 1 calc R . . . .
C22 C 0.2561(4) -0.1718(2) 0.1194(2) 0.0274(9) Uani 1 1 d . . . . .
C23 C 0.3241(4) -0.1047(2) 0.1361(2) 0.0255(9) Uani 1 1 d . . . . .
C24 C 0.3682(4) -0.0922(2) 0.2008(2) 0.0312(10) Uani 1 1 d . . . . .
H24 H 0.348033 -0.125729 0.231860 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4395(4) -0.0341(2) 0.2227(2) 0.0251(9) Uani 1 1 d . . . . .
C26 C 0.4871(4) -0.0254(2) 0.2926(2) 0.0261(9) Uani 1 1 d . . . . .
C27 C 0.4425(5) -0.0671(2) 0.3418(2) 0.0368(11) Uani 1 1 d . . . . .
H27 H 0.380166 -0.103405 0.331583 0.044 Uiso 1 1 calc R . . . .
C28 C 0.4875(5) -0.0566(3) 0.4054(2) 0.0438(12) Uani 1 1 d . . . . .
H28 H 0.456389 -0.085623 0.438675 0.053 Uiso 1 1 calc R . . . .
C29 C 0.5783(5) -0.0035(3) 0.4210(2) 0.0401(12) Uani 1 1 d . . . . .
H29 H 0.609582 0.003638 0.464795 0.048 Uiso 1 1 calc R . . . .
C30 C 0.6227(5) 0.0385(3) 0.3728(2) 0.0395(12) Uani 1 1 d . . . . .
H30 H 0.684489 0.075040 0.383387 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5776(4) 0.0278(2) 0.3090(2) 0.0338(11) Uani 1 1 d . . . . .
H31 H 0.608733 0.057016 0.275862 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8088(5) 0.1565(3) 0.2103(3) 0.0499(14) Uani 1 1 d . . . . .
H32 H 0.753203 0.117812 0.218633 0.060 Uiso 1 1 calc R . . . .
C33 C 0.9223(6) 0.1698(4) 0.2471(3) 0.0658(18) Uani 1 1 d . . . . .
H33 H 0.942355 0.141364 0.281655 0.079 Uiso 1 1 calc R . . . .
C34 C 1.0064(6) 0.2245(4) 0.2336(4) 0.077(2) Uani 1 1 d . . . . .
H34 H 1.086258 0.232616 0.257463 0.092 Uiso 1 1 calc R . . . .
C35 C 0.9744(6) 0.2672(4) 0.1854(4) 0.078(2) Uani 1 1 d . . . . .
H35 H 1.031999 0.305007 0.176460 0.093 Uiso 1 1 calc R . . . .
C36 C 0.8578(6) 0.2554(3) 0.1496(3) 0.0666(18) Uani 1 1 d . . . . .
H36 H 0.835024 0.285814 0.117320 0.080 Uiso 1 1 calc R . . . .
C37 C 0.7749(5) 0.1988(3) 0.1614(3) 0.0456(13) Uani 1 1 d . . . . .
C38 C 0.6484(5) 0.1822(2) 0.1233(2) 0.0392(12) Uani 1 1 d . . . . .
C39 C 0.5748(5) 0.2312(2) 0.1017(2) 0.0414(12) Uani 1 1 d . . . . .
H39 H 0.603337 0.276094 0.113023 0.050 Uiso 1 1 calc R . . . .
C40 C 0.4617(5) 0.2192(2) 0.0645(2) 0.0407(12) Uani 1 1 d . . . . .
C41 C 0.3820(6) 0.2749(3) 0.0479(3) 0.0473(13) Uani 1 1 d . . . . .
C42 C 0.4373(7) 0.3389(3) 0.0372(4) 0.079(2) Uani 1 1 d . . . . .
H42 H 0.528832 0.348131 0.040604 0.095 Uiso 1 1 calc R . . . .
C43 C 0.3608(9) 0.3891(3) 0.0218(4) 0.091(2) Uani 1 1 d . . . . .
H43 H 0.400036 0.432384 0.013749 0.109 Uiso 1 1 calc R . . . .
C44 C 0.2278(9) 0.3769(4) 0.0178(4) 0.083(2) Uani 1 1 d . . . . .
H44 H 0.175276 0.411923 0.008056 0.099 Uiso 1 1 calc R . . . .
C45 C 0.1715(8) 0.3140(4) 0.0280(4) 0.096(3) Uani 1 1 d . . . . .
H45 H 0.079713 0.305290 0.026311 0.115 Uiso 1 1 calc R . . . .
C46 C 0.2506(7) 0.2629(3) 0.0408(4) 0.078(2) Uani 1 1 d . . . . .
H46 H 0.212015 0.218738 0.044707 0.093 Uiso 1 1 calc R . . . .
C47 C 0.6635(4) 0.4665(2) 0.4487(2) 0.0311(10) Uani 1 1 d . . . . .
C48 C 0.7641(4) 0.4300(2) 0.4746(2) 0.0327(10) Uani 1 1 d . . . . .
C49 C 0.7335(4) 0.3633(2) 0.4858(2) 0.0328(10) Uani 1 1 d . . . . .
H49 H 0.798925 0.337363 0.502067 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6072(5) 0.3329(2) 0.4737(2) 0.0391(12) Uani 1 1 d . . . . .
H50 H 0.589664 0.286900 0.481839 0.047 Uiso 1 1 calc R . . . .
C51 C 0.5092(5) 0.3679(2) 0.4505(2) 0.0386(12) Uani 1 1 d . . . . .
H51 H 0.424231 0.346651 0.443734 0.046 Uiso 1 1 calc R . . . .
C52 C 0.5356(4) 0.4356(2) 0.4367(2) 0.0341(11) Uani 1 1 d . . . . .
C53 C 0.4413(5) 0.4756(2) 0.4127(3) 0.0435(13) Uani 1 1 d . . . . .
H53 H 0.354359 0.457081 0.405468 0.052 Uiso 1 1 calc R . . . .
C54 C 0.4741(5) 0.5406(2) 0.3997(3) 0.0413(12) Uani 1 1 d . . . . .
H54 H 0.410933 0.567898 0.383389 0.050 Uiso 1 1 calc R . . . .
C55 C 0.6033(5) 0.5664(2) 0.4109(3) 0.0398(12) Uani 1 1 d . . . . .
C56 C 0.6437(5) 0.6351(2) 0.3935(3) 0.0443(13) Uani 1 1 d . . . . .
H56 H 0.580772 0.664290 0.380892 0.053 Uiso 1 1 calc R . . . .
C57 C 0.7996(4) 0.7220(2) 0.3751(2) 0.0351(11) Uani 1 1 d . . . . .
C58 C 0.7506(4) 0.7768(2) 0.4048(2) 0.0351(11) Uani 1 1 d . . . . .
H58 H 0.687770 0.770856 0.437856 0.042 Uiso 1 1 calc R . . . .
C59 C 0.7944(4) 0.8404(2) 0.3856(2) 0.0347(11) Uani 1 1 d . . . . .
H59 H 0.761776 0.878531 0.404988 0.042 Uiso 1 1 calc R . . . .
C60 C 0.8851(5) 0.8468(2) 0.3383(2) 0.0339(11) Uani 1 1 d . . . . .
C61 C 0.9332(5) 0.7929(2) 0.3074(3) 0.0436(12) Uani 1 1 d . . . . .
H61 H 0.994182 0.799145 0.273560 0.052 Uiso 1 1 calc R . . . .
C62 C 0.8901(5) 0.7298(2) 0.3270(3) 0.0450(13) Uani 1 1 d . . . . .
H62 H 0.922978 0.691859 0.307356 0.054 Uiso 1 1 calc R . . . .
C63 C 1.0904(5) 0.8141(2) 0.4623(3) 0.0395(12) Uani 1 1 d . . . . .
H63 H 1.104903 0.778825 0.432617 0.047 Uiso 1 1 calc R . . . .
C64 C 1.1433(5) 0.8782(2) 0.4500(3) 0.0430(12) Uani 1 1 d . . . . .
H64 H 1.193772 0.886639 0.412342 0.052 Uiso 1 1 calc R . . . .
C65 C 1.1220(5) 0.9292(2) 0.4925(3) 0.0405(12) Uani 1 1 d . . . . .
H65 H 1.156843 0.973263 0.484025 0.049 Uiso 1 1 calc R . . . .
C66 C 1.0508(5) 0.9168(2) 0.5471(3) 0.0455(13) Uani 1 1 d . . . . .
H66 H 1.037057 0.952267 0.576544 0.055 Uiso 1 1 calc R . . . .
C67 C 0.9984(5) 0.8529(2) 0.5599(2) 0.0383(11) Uani 1 1 d . . . . .
H67 H 0.949514 0.844899 0.598112 0.046 Uiso 1 1 calc R . . . .
C68 C 1.0170(4) 0.8007(2) 0.5171(2) 0.0289(10) Uani 1 1 d . . . . .
C69 C 0.9613(4) 0.7304(2) 0.5266(2) 0.0295(10) Uani 1 1 d . . . . .
C70 C 0.8913(4) 0.7130(2) 0.5821(2) 0.0330(10) Uani 1 1 d . . . . .
H70 H 0.870625 0.747532 0.611213 0.040 Uiso 1 1 calc R . . . .
C71 C 0.8499(4) 0.6472(2) 0.5972(2) 0.0310(10) Uani 1 1 d . . . . .
C72 C 0.7983(4) 0.6337(2) 0.6639(2) 0.0340(11) Uani 1 1 d . . . . .
C73 C 0.7194(5) 0.6759(2) 0.6955(3) 0.0410(12) Uani 1 1 d . . . . .
H73 H 0.696122 0.714761 0.674293 0.049 Uiso 1 1 calc R . . . .
C74 C 0.6746(5) 0.6623(3) 0.7571(3) 0.0496(13) Uani 1 1 d . . . . .
H74 H 0.619615 0.691238 0.777718 0.060 Uiso 1 1 calc R . . . .
C75 C 0.7093(6) 0.6069(3) 0.7888(3) 0.0564(15) Uani 1 1 d . . . . .
H75 H 0.681012 0.598238 0.831902 0.068 Uiso 1 1 calc R . . . .
C76 C 0.7851(6) 0.5640(3) 0.7577(3) 0.0578(16) Uani 1 1 d . . . . .
H76 H 0.807398 0.525180 0.779210 0.069 Uiso 1 1 calc R . . . .
C77 C 0.8294(5) 0.5766(3) 0.6956(3) 0.0454(13) Uani 1 1 d . . . . .
H77 H 0.880937 0.546298 0.674536 0.054 Uiso 1 1 calc R . . . .
C78 C 1.3016(5) 0.7086(2) 0.3505(3) 0.0428(12) Uani 1 1 d . . . . .
H78 H 1.261098 0.711927 0.391549 0.051 Uiso 1 1 calc R . . . .
C79 C 1.4096(5) 0.7510(3) 0.3384(3) 0.0553(15) Uani 1 1 d . . . . .
H79 H 1.443134 0.782201 0.371220 0.066 Uiso 1 1 calc R . . . .
C80 C 1.4674(7) 0.7484(4) 0.2809(4) 0.083(2) Uani 1 1 d . . . . .
H80 H 1.543803 0.776583 0.273184 0.100 Uiso 1 1 calc R . . . .
C81 C 1.4164(8) 0.7054(5) 0.2335(4) 0.104(3) Uani 1 1 d . . . . .
H81 H 1.454631 0.705201 0.191712 0.124 Uiso 1 1 calc R . . . .
C82 C 1.3071(7) 0.6608(4) 0.2455(3) 0.084(2) Uani 1 1 d . . . . .
H82 H 1.272913 0.630280 0.212257 0.101 Uiso 1 1 calc R . . . .
C83 C 1.2504(5) 0.6618(3) 0.3054(3) 0.0416(12) Uani 1 1 d . . . . .
C84 C 1.1316(5) 0.6177(2) 0.3217(3) 0.0372(11) Uani 1 1 d . . . . .
C85 C 1.0533(5) 0.5866(2) 0.2721(3) 0.0443(13) Uani 1 1 d . . . . .
H85 H 1.076597 0.594564 0.228079 0.053 Uiso 1 1 calc R . . . .
C86 C 0.9422(6) 0.5444(2) 0.2833(3) 0.0517(15) Uani 1 1 d . . . . .
C87 C 0.8729(8) 0.5100(3) 0.2247(4) 0.085(3) Uani 1 1 d . . . . .
C88 C 0.9277(10) 0.5080(4) 0.1601(4) 0.097(3) Uani 1 1 d . . . . .
H88 H 1.009155 0.532062 0.153285 0.116 Uiso 1 1 calc R . . . .
C89 C 0.8657(11) 0.4722(5) 0.1079(5) 0.114(3) Uani 1 1 d . U . . .
H89 H 0.904221 0.471787 0.066151 0.137 Uiso 1 1 calc R . . . .
C90 C 0.7498(12) 0.4381(6) 0.1174(6) 0.134(4) Uani 1 1 d . U . . .
H90 H 0.707241 0.413251 0.081949 0.161 Uiso 1 1 calc R . . . .
C91 C 0.6895(12) 0.4385(6) 0.1799(6) 0.154(4) Uani 1 1 d . U . . .
H91 H 0.607195 0.414591 0.184928 0.185 Uiso 1 1 calc R . . . .
C92 C 0.7530(9) 0.4754(5) 0.2365(5) 0.122(3) Uani 1 1 d . U . . .
H92 H 0.714952 0.475688 0.278351 0.147 Uiso 1 1 calc R . . . .
N7 N 0.2709(14) 0.5563(6) 0.0725(7) 0.083(4) Uani 0.5 1 d . U P . .
C93 C 0.3582(17) 0.5591(6) 0.0957(7) 0.061(3) Uani 0.5 1 d . U P . .
C94 C 0.4758(18) 0.5579(7) 0.1349(9) 0.103(6) Uani 0.5 1 d . U P . .
H94A H 0.455918 0.563179 0.181210 0.155 Uiso 0.5 1 calc GR . P . .
H94B H 0.538521 0.594318 0.122261 0.155 Uiso 0.5 1 calc GR . P . .
H94C H 0.512616 0.515315 0.127737 0.155 Uiso 0.5 1 calc GR . P . .
N8 N 0.7422(9) 0.6960(5) 0.1588(5) 0.137(3) Uani 1 1 d . U . . .
C95 C 0.7167(10) 0.7503(6) 0.1415(5) 0.106(3) Uani 1 1 d . U . . .
C96 C 0.6666(12) 0.8105(4) 0.1227(5) 0.131(4) Uani 1 1 d . U . . .
H96A H 0.590726 0.817911 0.148838 0.197 Uiso 1 1 calc GR . . . .
H96B H 0.640976 0.807526 0.076224 0.197 Uiso 1 1 calc GR . . . .
H96C H 0.733288 0.847580 0.130116 0.197 Uiso 1 1 calc GR . . . .
N9 N 0.6211(6) 0.2879(3) 0.2825(3) 0.0877(19) Uani 1 1 d . U . . .
C97 C 0.7171(7) 0.3116(3) 0.3018(3) 0.0662(17) Uani 1 1 d . U . . .
C98 C 0.8397(7) 0.3455(4) 0.3253(4) 0.090(2) Uani 1 1 d . U . . .
H98A H 0.894967 0.356461 0.288093 0.135 Uiso 1 1 calc GR . . . .
H98B H 0.883407 0.316441 0.354808 0.135 Uiso 1 1 calc GR . . . .
H98C H 0.823225 0.386518 0.348976 0.135 Uiso 1 1 calc GR . . . .


_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
Nd1 Nd1 3.9793(6) 2_655 ?
Nd1 O1 2.429(3) 2_655 ?
Nd1 O1 2.453(3) . ?
Nd1 O4 2.419(3) . ?
Nd1 O5 2.365(3) . ?
Nd1 O6 2.380(3) . ?
Nd1 O7 2.413(3) . ?
Nd1 N1 2.584(3) . ?
Nd1 N2 2.741(4) . ?
Nd2 Nd2 3.9912(7) 2_766 ?
Nd2 O8 2.439(3) 2_766 ?
Nd2 O8 2.445(3) . ?
Nd2 O11 2.377(3) . ?
Nd2 O12 2.424(3) . ?
Nd2 O13 2.380(3) . ?
Nd2 O14 2.428(4) . ?
Nd2 N4 2.584(4) . ?
Nd2 N5 2.741(4) . ?
O1 C2 1.342(5) . ?
O2 N3 1.226(5) . ?
O3 N3 1.202(5) . ?
O4 C23 1.264(5) . ?
O5 C25 1.272(5) . ?
O6 C38 1.256(5) . ?
O7 C40 1.287(6) . ?
O8 C48 1.342(5) . ?
O9 N6 1.221(5) . ?
O10 N6 1.218(5) . ?
O11 C69 1.269(5) . ?
O12 C71 1.272(5) . ?
O13 C84 1.262(6) . ?
O14 C86 1.270(7) . ?
N1 C1 1.357(5) . ?
N1 C9 1.330(5) . ?
N2 C10 1.288(6) . ?
N2 C11 1.437(5) . ?
N3 C14 1.475(6) . ?
N4 C47 1.353(5) . ?
N4 C55 1.326(6) . ?
N5 C56 1.285(6) . ?
N5 C57 1.428(6) . ?
N6 C60 1.467(6) . ?
C1 C2 1.426(6) . ?
C1 C6 1.420(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.405(6) . ?
C4 C5 1.365(6) . ?
C5 C6 1.411(6) . ?
C6 C7 1.408(6) . ?
C7 C8 1.361(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.459(6) . ?
C11 C12 1.389(6) . ?
C11 C16 1.377(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.374(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.381(6) . ?
C17 C18 1.384(7) . ?
C17 C22 1.372(6) . ?
C18 C19 1.360(8) . ?
C19 C20 1.361(8) . ?
C20 C21 1.382(7) . ?
C21 C22 1.371(6) . ?
C22 C23 1.500(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.504(6) . ?
C26 C27 1.386(6) . ?
C26 C31 1.391(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.387(7) . ?
C29 C30 1.374(7) . ?
C30 C31 1.383(6) . ?
C32 C33 1.384(8) . ?
C32 C37 1.384(8) . ?
C33 C34 1.381(10) . ?
C34 C35 1.374(10) . ?
C35 C36 1.396(9) . ?
C36 C37 1.396(8) . ?
C37 C38 1.516(7) . ?
C38 C39 1.374(7) . ?
C39 C40 1.381(7) . ?
C40 C41 1.493(7) . ?
C41 C42 1.389(8) . ?
C41 C46 1.363(8) . ?
C42 C43 1.376(9) . ?
C43 C44 1.377(11) . ?
C44 C45 1.371(10) . ?
C45 C46 1.398(9) . ?
C47 C48 1.425(6) . ?
C47 C52 1.427(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.408(6) . ?
C50 C51 1.366(7) . ?
C51 C52 1.404(6) . ?
C52 C53 1.407(7) . ?
C53 C54 1.359(7) . ?
C54 C55 1.404(6) . ?
C55 C56 1.466(6) . ?
C57 C58 1.391(6) . ?
C57 C62 1.376(7) . ?
C58 C59 1.390(6) . ?
C59 C60 1.364(7) . ?
C60 C61 1.383(7) . ?
C61 C62 1.384(7) . ?
C63 C64 1.391(6) . ?
C63 C68 1.386(7) . ?
C64 C65 1.370(7) . ?
C65 C66 1.367(7) . ?
C66 C67 1.386(6) . ?
C67 C68 1.385(6) . ?
C68 C69 1.502(6) . ?
C69 C70 1.394(6) . ?
C70 C71 1.402(6) . ?
C71 C72 1.498(7) . ?
C72 C73 1.391(7) . ?
C72 C77 1.392(7) . ?
C73 C74 1.376(7) . ?
C74 C75 1.374(8) . ?
C75 C76 1.375(8) . ?
C76 C77 1.379(8) . ?
C78 C79 1.376(7) . ?
C78 C83 1.370(7) . ?
C79 C80 1.334(9) . ?
C80 C81 1.354(11) . ?
C81 C82 1.412(10) . ?
C82 C83 1.370(8) . ?
C83 C84 1.501(7) . ?
C84 C85 1.387(7) . ?
C85 C86 1.396(7) . ?
C86 C87 1.507(8) . ?
C87 C88 1.449(11) . ?
C87 C92 1.397(11) . ?
C88 C89 1.390(10) . ?
C89 C90 1.349(13) . ?
C90 C91 1.437(15) . ?
C91 C92 1.473(13) . ?
N7 C93 1.007(16) . ?
C93 C94 1.44(2) . ?
N8 C95 1.208(12) . ?
C95 C96 1.418(13) . ?
N9 C97 1.123(8) . ?
C97 C98 1.455(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 Nd1 35.20(6) . 2_655 ?
O1 Nd1 Nd1 35.59(6) 2_655 2_655 ?
O1 Nd1 O1 70.79(10) 2_655 . ?
O1 Nd1 N1 64.68(9) . . ?
O1 Nd1 N1 133.99(9) 2_655 . ?
O1 Nd1 N2 159.37(10) 2_655 . ?
O1 Nd1 N2 125.93(10) . . ?
O4 Nd1 Nd1 77.56(7) . 2_655 ?
O4 Nd1 O1 78.97(9) . . ?
O4 Nd1 O1 80.81(9) . 2_655 ?
O4 Nd1 N1 80.02(10) . . ?
O4 Nd1 N2 90.31(10) . . ?
O5 Nd1 Nd1 122.22(7) . 2_655 ?
O5 Nd1 O1 146.64(9) . . ?
O5 Nd1 O1 91.73(9) . 2_655 ?
O5 Nd1 O4 70.10(9) . . ?
O5 Nd1 O6 76.13(10) . . ?
O5 Nd1 O7 125.53(10) . . ?
O5 Nd1 N1 119.72(10) . . ?
O5 Nd1 N2 67.69(10) . . ?
O6 Nd1 Nd1 105.60(8) . 2_655 ?
O6 Nd1 O1 126.14(10) . . ?
O6 Nd1 O1 81.09(10) . 2_655 ?
O6 Nd1 O4 140.90(10) . . ?
O6 Nd1 O7 68.62(11) . . ?
O6 Nd1 N1 135.47(11) . . ?
O6 Nd1 N2 94.73(11) . . ?
O7 Nd1 Nd1 106.74(8) . 2_655 ?
O7 Nd1 O1 120.90(10) . 2_655 ?
O7 Nd1 O1 87.63(10) . . ?
O7 Nd1 O4 149.11(10) . . ?
O7 Nd1 N1 69.09(10) . . ?
O7 Nd1 N2 75.19(11) . . ?
N1 Nd1 Nd1 99.23(7) . 2_655 ?
N1 Nd1 N2 61.27(10) . . ?
N2 Nd1 Nd1 158.89(7) . 2_655 ?
O8 Nd2 Nd2 35.24(6) 2_766 2_766 ?
O8 Nd2 Nd2 35.14(7) . 2_766 ?
O8 Nd2 O8 70.38(11) 2_766 . ?
O8 Nd2 N4 133.54(11) 2_766 . ?
O8 Nd2 N4 64.82(11) . . ?
O8 Nd2 N5 161.32(11) 2_766 . ?
O8 Nd2 N5 125.66(10) . . ?
O11 Nd2 Nd2 123.43(8) . 2_766 ?
O11 Nd2 O8 147.31(11) . . ?
O11 Nd2 O8 93.32(10) . 2_766 ?
O11 Nd2 O12 69.14(10) . . ?
O11 Nd2 O13 75.40(11) . . ?
O11 Nd2 O14 126.88(11) . . ?
O11 Nd2 N4 118.18(11) . . ?
O11 Nd2 N5 68.00(11) . . ?
O12 Nd2 Nd2 78.64(7) . 2_766 ?
O12 Nd2 O8 80.21(10) . . ?
O12 Nd2 O8 81.26(11) . 2_766 ?
O12 Nd2 O14 151.30(11) . . ?
O12 Nd2 N4 79.75(12) . . ?
O12 Nd2 N5 91.68(12) . . ?
O13 Nd2 Nd2 105.88(8) . 2_766 ?
O13 Nd2 O8 126.84(11) . . ?
O13 Nd2 O8 81.19(11) . 2_766 ?
O13 Nd2 O12 139.14(10) . . ?
O13 Nd2 O14 68.55(11) . . ?
O13 Nd2 N4 136.69(12) . . ?
O13 Nd2 N5 93.38(12) . . ?
O14 Nd2 Nd2 103.51(8) . 2_766 ?
O14 Nd2 O8 117.25(11) . 2_766 ?
O14 Nd2 O8 85.68(11) . . ?
O14 Nd2 N4 71.63(12) . . ?
O14 Nd2 N5 76.45(12) . . ?
N4 Nd2 Nd2 99.22(8) . 2_766 ?
N4 Nd2 N5 60.86(11) . . ?
N5 Nd2 Nd2 159.39(8) . 2_766 ?
Nd1 O1 Nd1 109.21(10) 2_655 . ?
C2 O1 Nd1 121.3(2) . . ?
C2 O1 Nd1 129.3(2) . 2_655 ?
C23 O4 Nd1 136.8(3) . . ?
C25 O5 Nd1 140.2(3) . . ?
C38 O6 Nd1 139.9(3) . . ?
C40 O7 Nd1 135.7(3) . . ?
Nd2 O8 Nd2 109.63(11) 2_766 . ?
C48 O8 Nd2 128.7(3) . 2_766 ?
C48 O8 Nd2 121.4(3) . . ?
C69 O11 Nd2 140.8(3) . . ?
C71 O12 Nd2 137.7(3) . . ?
C84 O13 Nd2 139.4(3) . . ?
C86 O14 Nd2 137.2(3) . . ?
C1 N1 Nd1 117.1(3) . . ?
C9 N1 Nd1 123.6(3) . . ?
C9 N1 C1 118.9(3) . . ?
C10 N2 Nd1 117.2(3) . . ?
C10 N2 C11 116.5(4) . . ?
C11 N2 Nd1 125.0(3) . . ?
O2 N3 C14 117.4(4) . . ?
O3 N3 O2 123.2(4) . . ?
O3 N3 C14 119.4(4) . . ?
C47 N4 Nd2 116.9(3) . . ?
C55 N4 Nd2 124.1(3) . . ?
C55 N4 C47 118.8(4) . . ?
C56 N5 Nd2 118.1(3) . . ?
C56 N5 C57 117.3(4) . . ?
C57 N5 Nd2 124.1(3) . . ?
O9 N6 C60 118.6(4) . . ?
O10 N6 O9 123.3(4) . . ?
O10 N6 C60 118.2(4) . . ?
N1 C1 C2 117.1(4) . . ?
N1 C1 C6 121.8(4) . . ?
C6 C1 C2 121.1(4) . . ?
O1 C2 C1 119.0(3) . . ?
O1 C2 C3 123.3(4) . . ?
C3 C2 C1 117.6(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 122.1(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C1 118.9(4) . . ?
C7 C6 C1 117.4(4) . . ?
C7 C6 C5 123.6(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 119.1(4) . . ?
N1 C9 C8 122.7(4) . . ?
N1 C9 C10 116.5(4) . . ?
C8 C9 C10 120.7(4) . . ?
N2 C10 C9 120.4(4) . . ?
C12 C11 N2 120.3(4) . . ?
C16 C11 N2 119.0(4) . . ?
C16 C11 C12 120.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 118.4(4) . . ?
C13 C14 N3 119.2(4) . . ?
C13 C14 C15 122.5(4) . . ?
C15 C14 N3 118.3(4) . . ?
C16 C15 C14 118.4(4) . . ?
C11 C16 C15 120.1(4) . . ?
C22 C17 C18 119.4(5) . . ?
C19 C18 C17 121.3(5) . . ?
C18 C19 C20 119.2(5) . . ?
C19 C20 C21 120.3(5) . . ?
C22 C21 C20 120.5(5) . . ?
C17 C22 C23 119.5(4) . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C23 121.2(4) . . ?
O4 C23 C22 116.9(4) . . ?
O4 C23 C24 125.1(4) . . ?
C24 C23 C22 117.9(4) . . ?
C25 C24 C23 124.4(4) . . ?
O5 C25 C24 123.1(4) . . ?
O5 C25 C26 115.7(4) . . ?
C24 C25 C26 121.2(4) . . ?
C27 C26 C25 122.9(4) . . ?
C27 C26 C31 118.5(4) . . ?
C31 C26 C25 118.6(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 120.0(5) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C31 120.0(5) . . ?
C30 C31 C26 120.8(4) . . ?
C33 C32 C37 121.1(6) . . ?
C34 C33 C32 119.9(7) . . ?
C35 C34 C33 119.8(6) . . ?
C34 C35 C36 120.5(7) . . ?
C35 C36 C37 119.8(7) . . ?
C32 C37 C36 118.8(5) . . ?
C32 C37 C38 118.8(5) . . ?
C36 C37 C38 122.5(6) . . ?
O6 C38 C37 114.5(5) . . ?
O6 C38 C39 124.0(5) . . ?
C39 C38 C37 121.5(4) . . ?
C38 C39 C40 123.9(4) . . ?
O7 C40 C39 124.0(5) . . ?
O7 C40 C41 115.8(5) . . ?
C39 C40 C41 120.2(4) . . ?
C42 C41 C40 122.3(5) . . ?
C46 C41 C40 119.5(5) . . ?
C46 C41 C42 118.2(6) . . ?
C43 C42 C41 120.7(7) . . ?
C42 C43 C44 120.5(7) . . ?
C45 C44 C43 119.7(7) . . ?
C44 C45 C46 119.2(7) . . ?
C41 C46 C45 121.6(6) . . ?
N4 C47 C48 117.4(4) . . ?
N4 C47 C52 121.5(4) . . ?
C48 C47 C52 121.1(4) . . ?
O8 C48 C47 119.0(4) . . ?
O8 C48 C49 123.7(4) . . ?
C49 C48 C47 117.3(4) . . ?
C48 C49 C50 121.4(4) . . ?
C51 C50 C49 121.8(4) . . ?
C50 C51 C52 119.3(4) . . ?
C51 C52 C47 119.1(4) . . ?
C51 C52 C53 123.4(4) . . ?
C53 C52 C47 117.5(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 118.5(5) . . ?
N4 C55 C54 123.4(4) . . ?
N4 C55 C56 116.7(4) . . ?
C54 C55 C56 119.9(4) . . ?
N5 C56 C55 119.5(4) . . ?
C58 C57 N5 122.2(4) . . ?
C62 C57 N5 116.6(4) . . ?
C62 C57 C58 121.1(4) . . ?
C59 C58 C57 119.3(4) . . ?
C60 C59 C58 118.5(4) . . ?
C59 C60 N6 119.7(4) . . ?
C59 C60 C61 123.0(4) . . ?
C61 C60 N6 117.2(4) . . ?
C60 C61 C62 118.3(5) . . ?
C57 C62 C61 119.7(5) . . ?
C68 C63 C64 121.1(5) . . ?
C65 C64 C63 119.6(5) . . ?
C66 C65 C64 120.0(4) . . ?
C65 C66 C67 120.7(5) . . ?
C68 C67 C66 120.3(5) . . ?
C63 C68 C69 118.1(4) . . ?
C67 C68 C63 118.3(4) . . ?
C67 C68 C69 123.6(4) . . ?
O11 C69 C68 115.6(4) . . ?
O11 C69 C70 123.3(4) . . ?
C70 C69 C68 121.1(4) . . ?
C69 C70 C71 123.5(4) . . ?
O12 C71 C70 124.7(4) . . ?
O12 C71 C72 117.0(4) . . ?
C70 C71 C72 118.2(4) . . ?
C73 C72 C71 122.5(4) . . ?
C73 C72 C77 118.4(5) . . ?
C77 C72 C71 119.0(4) . . ?
C74 C73 C72 121.0(5) . . ?
C75 C74 C73 120.1(5) . . ?
C74 C75 C76 119.6(5) . . ?
C75 C76 C77 121.0(5) . . ?
C76 C77 C72 119.9(5) . . ?
C83 C78 C79 122.3(5) . . ?
C80 C79 C78 120.4(6) . . ?
C79 C80 C81 119.5(6) . . ?
C80 C81 C82 120.8(7) . . ?
C83 C82 C81 119.7(7) . . ?
C78 C83 C82 117.2(5) . . ?
C78 C83 C84 119.5(5) . . ?
C82 C83 C84 123.2(5) . . ?
O13 C84 C83 115.4(4) . . ?
O13 C84 C85 124.2(5) . . ?
C85 C84 C83 120.3(5) . . ?
C84 C85 C86 123.7(5) . . ?
O14 C86 C85 123.6(5) . . ?
O14 C86 C87 118.7(5) . . ?
C85 C86 C87 117.6(6) . . ?
C88 C87 C86 123.6(7) . . ?
C92 C87 C86 115.9(8) . . ?
C92 C87 C88 120.3(7) . . ?
C89 C88 C87 122.6(9) . . ?
C90 C89 C88 118.9(10) . . ?
C89 C90 C91 121.4(10) . . ?
C90 C91 C92 121.1(10) . . ?
C87 C92 C91 115.7(10) . . ?
N7 C93 C94 172.8(18) . . ?
N8 C95 C96 171.1(11) . . ?
N9 C97 C98 177.0(9) . . ?

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
Nd1 O1 C2 C1 167.8(3) 2_655 . . . ?
Nd1 O1 C2 C1 -6.5(5) . . . . ?
Nd1 O1 C2 C3 173.8(3) . . . . ?
Nd1 O1 C2 C3 -11.9(6) 2_655 . . . ?
Nd1 O4 C23 C22 -178.3(3) . . . . ?
Nd1 O4 C23 C24 1.4(7) . . . . ?
Nd1 O5 C25 C24 6.0(7) . . . . ?
Nd1 O5 C25 C26 -175.6(3) . . . . ?
Nd1 O6 C38 C37 171.7(3) . . . . ?
Nd1 O6 C38 C39 -5.2(8) . . . . ?
Nd1 O7 C40 C39 23.1(8) . . . . ?
Nd1 O7 C40 C41 -154.7(3) . . . . ?
Nd1 N1 C1 C2 7.6(4) . . . . ?
Nd1 N1 C1 C6 -172.5(3) . . . . ?
Nd1 N1 C9 C8 172.9(3) . . . . ?
Nd1 N1 C9 C10 -7.5(5) . . . . ?
Nd1 N2 C10 C9 -10.1(5) . . . . ?
Nd1 N2 C11 C12 -112.0(4) . . . . ?
Nd1 N2 C11 C16 64.9(5) . . . . ?
Nd2 O8 C48 C47 -7.0(6) . . . . ?
Nd2 O8 C48 C47 165.6(3) 2_766 . . . ?
Nd2 O8 C48 C49 -15.8(6) 2_766 . . . ?
Nd2 O8 C48 C49 171.6(3) . . . . ?
Nd2 O11 C69 C68 -176.0(3) . . . . ?
Nd2 O11 C69 C70 5.7(7) . . . . ?
Nd2 O12 C71 C70 -0.4(7) . . . . ?
Nd2 O12 C71 C72 -177.0(3) . . . . ?
Nd2 O13 C84 C83 166.4(3) . . . . ?
Nd2 O13 C84 C85 -11.0(8) . . . . ?
Nd2 O14 C86 C85 17.6(8) . . . . ?
Nd2 O14 C86 C87 -167.1(4) . . . . ?
Nd2 N4 C47 C48 4.9(5) . . . . ?
Nd2 N4 C47 C52 -174.6(3) . . . . ?
Nd2 N4 C55 C54 176.4(4) . . . . ?
Nd2 N4 C55 C56 -2.0(6) . . . . ?
Nd2 N5 C56 C55 -9.7(7) . . . . ?
Nd2 N5 C57 C58 -114.9(4) . . . . ?
Nd2 N5 C57 C62 61.6(6) . . . . ?
O1 C2 C3 C4 -179.1(4) . . . . ?
O2 N3 C14 C13 3.6(6) . . . . ?
O2 N3 C14 C15 -175.9(4) . . . . ?
O3 N3 C14 C13 -175.4(5) . . . . ?
O3 N3 C14 C15 5.1(7) . . . . ?
O4 C23 C24 C25 -3.7(7) . . . . ?
O5 C25 C26 C27 168.1(4) . . . . ?
O5 C25 C26 C31 -10.4(6) . . . . ?
O6 C38 C39 C40 -6.0(8) . . . . ?
O7 C40 C41 C42 -148.4(6) . . . . ?
O7 C40 C41 C46 29.4(8) . . . . ?
O8 C48 C49 C50 179.9(4) . . . . ?
O9 N6 C60 C59 166.8(4) . . . . ?
O9 N6 C60 C61 -10.6(6) . . . . ?
O10 N6 C60 C59 -12.7(6) . . . . ?
O10 N6 C60 C61 169.9(5) . . . . ?
O11 C69 C70 C71 5.8(7) . . . . ?
O12 C71 C72 C73 -143.7(4) . . . . ?
O12 C71 C72 C77 35.8(6) . . . . ?
O13 C84 C85 C86 -3.5(8) . . . . ?
O14 C86 C87 C88 -163.1(6) . . . . ?
O14 C86 C87 C92 12.8(10) . . . . ?
N1 C1 C2 O1 -1.2(5) . . . . ?
N1 C1 C2 C3 178.5(4) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
N1 C1 C6 C7 -0.7(6) . . . . ?
N1 C9 C10 N2 11.8(6) . . . . ?
N2 C11 C12 C13 178.6(4) . . . . ?
N2 C11 C16 C15 -179.5(4) . . . . ?
N3 C14 C15 C16 -180.0(4) . . . . ?
N4 C47 C48 O8 1.0(7) . . . . ?
N4 C47 C48 C49 -177.7(4) . . . . ?
N4 C47 C52 C51 179.1(4) . . . . ?
N4 C47 C52 C53 -2.1(7) . . . . ?
N4 C55 C56 N5 8.0(8) . . . . ?
N5 C57 C58 C59 176.0(4) . . . . ?
N5 C57 C62 C61 -176.8(5) . . . . ?
N6 C60 C61 C62 175.1(4) . . . . ?
C1 N1 C9 C8 0.9(6) . . . . ?
C1 N1 C9 C10 -179.4(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C6 C7 C8 0.6(6) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 C6 C7 179.1(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C5 C6 C7 C8 179.3(4) . . . . ?
C6 C1 C2 O1 179.0(4) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 N1 -1.0(7) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 N2 -168.6(4) . . . . ?
C9 N1 C1 C2 -179.9(4) . . . . ?
C9 N1 C1 C6 -0.1(6) . . . . ?
C10 N2 C11 C12 54.9(6) . . . . ?
C10 N2 C11 C16 -128.3(5) . . . . ?
C11 N2 C10 C9 -178.0(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C11 C16 C15 -2.7(7) . . . . ?
C12 C13 C14 N3 179.1(4) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 1.5(7) . . . . ?
C16 C11 C12 C13 1.8(7) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C17 C22 C23 O4 39.2(6) . . . . ?
C17 C22 C23 C24 -140.4(5) . . . . ?
C18 C17 C22 C21 -2.1(8) . . . . ?
C18 C17 C22 C23 -179.6(5) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C19 C20 C21 C22 1.1(9) . . . . ?
C20 C21 C22 C17 0.2(8) . . . . ?
C20 C21 C22 C23 177.7(5) . . . . ?
C21 C22 C23 O4 -138.2(5) . . . . ?
C21 C22 C23 C24 42.1(6) . . . . ?
C22 C17 C18 C19 2.7(9) . . . . ?
C22 C23 C24 C25 176.0(4) . . . . ?
C23 C24 C25 O5 0.4(7) . . . . ?
C23 C24 C25 C26 -178.0(4) . . . . ?
C24 C25 C26 C27 -13.4(6) . . . . ?
C24 C25 C26 C31 168.1(4) . . . . ?
C25 C26 C27 C28 -179.0(4) . . . . ?
C25 C26 C31 C30 178.9(4) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C27 C26 C31 C30 0.4(7) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C31 C26 C27 C28 -0.5(7) . . . . ?
C32 C33 C34 C35 2.9(10) . . . . ?
C32 C37 C38 O6 -31.9(6) . . . . ?
C32 C37 C38 C39 145.1(5) . . . . ?
C33 C32 C37 C36 0.2(8) . . . . ?
C33 C32 C37 C38 -179.1(5) . . . . ?
C33 C34 C35 C36 -0.6(11) . . . . ?
C34 C35 C36 C37 -1.9(10) . . . . ?
C35 C36 C37 C32 2.1(9) . . . . ?
C35 C36 C37 C38 -178.6(5) . . . . ?
C36 C37 C38 O6 148.8(5) . . . . ?
C36 C37 C38 C39 -34.2(7) . . . . ?
C37 C32 C33 C34 -2.7(9) . . . . ?
C37 C38 C39 C40 177.3(5) . . . . ?
C38 C39 C40 O7 -2.8(8) . . . . ?
C38 C39 C40 C41 174.9(5) . . . . ?
C39 C40 C41 C42 33.7(8) . . . . ?
C39 C40 C41 C46 -148.5(6) . . . . ?
C40 C41 C42 C43 179.7(6) . . . . ?
C40 C41 C46 C45 177.3(7) . . . . ?
C41 C42 C43 C44 1.2(13) . . . . ?
C42 C41 C46 C45 -4.8(11) . . . . ?
C42 C43 C44 C45 -1.4(13) . . . . ?
C43 C44 C45 C46 -1.4(13) . . . . ?
C44 C45 C46 C41 4.6(13) . . . . ?
C46 C41 C42 C43 1.9(11) . . . . ?
C47 N4 C55 C54 2.2(8) . . . . ?
C47 N4 C55 C56 -176.2(4) . . . . ?
C47 C48 C49 C50 -1.5(7) . . . . ?
C47 C52 C53 C54 2.1(8) . . . . ?
C48 C47 C52 C51 -0.3(7) . . . . ?
C48 C47 C52 C53 178.4(5) . . . . ?
C48 C49 C50 C51 -0.2(8) . . . . ?
C49 C50 C51 C52 1.7(8) . . . . ?
C50 C51 C52 C47 -1.4(7) . . . . ?
C50 C51 C52 C53 179.9(5) . . . . ?
C51 C52 C53 C54 -179.2(5) . . . . ?
C52 C47 C48 O8 -179.6(4) . . . . ?
C52 C47 C48 C49 1.8(7) . . . . ?
C52 C53 C54 C55 0.0(8) . . . . ?
C53 C54 C55 N4 -2.3(8) . . . . ?
C53 C54 C55 C56 176.1(5) . . . . ?
C54 C55 C56 N5 -170.5(5) . . . . ?
C55 N4 C47 C48 179.5(5) . . . . ?
C55 N4 C47 C52 0.0(7) . . . . ?
C56 N5 C57 C58 57.7(7) . . . . ?
C56 N5 C57 C62 -125.9(5) . . . . ?
C57 N5 C56 C55 177.3(5) . . . . ?
C57 C58 C59 C60 -0.4(7) . . . . ?
C58 C57 C62 C61 -0.2(8) . . . . ?
C58 C59 C60 N6 -175.5(4) . . . . ?
C58 C59 C60 C61 1.7(7) . . . . ?
C59 C60 C61 C62 -2.2(8) . . . . ?
C60 C61 C62 C57 1.4(8) . . . . ?
C62 C57 C58 C59 -0.3(7) . . . . ?
C63 C64 C65 C66 0.9(8) . . . . ?
C63 C68 C69 O11 -1.2(6) . . . . ?
C63 C68 C69 C70 177.2(4) . . . . ?
C64 C63 C68 C67 -0.6(7) . . . . ?
C64 C63 C68 C69 179.0(4) . . . . ?
C64 C65 C66 C67 -0.5(8) . . . . ?
C65 C66 C67 C68 -0.4(8) . . . . ?
C66 C67 C68 C63 0.9(7) . . . . ?
C66 C67 C68 C69 -178.7(4) . . . . ?
C67 C68 C69 O11 178.4(4) . . . . ?
C67 C68 C69 C70 -3.3(7) . . . . ?
C68 C63 C64 C65 -0.3(7) . . . . ?
C68 C69 C70 C71 -172.4(4) . . . . ?
C69 C70 C71 O12 -8.0(7) . . . . ?
C69 C70 C71 C72 168.5(4) . . . . ?
C70 C71 C72 C73 39.5(6) . . . . ?
C70 C71 C72 C77 -141.0(5) . . . . ?
C71 C72 C73 C74 -179.5(4) . . . . ?
C71 C72 C77 C76 178.6(5) . . . . ?
C72 C73 C74 C75 1.0(8) . . . . ?
C73 C72 C77 C76 -1.9(7) . . . . ?
C73 C74 C75 C76 -2.3(9) . . . . ?
C74 C75 C76 C77 1.4(9) . . . . ?
C75 C76 C77 C72 0.7(8) . . . . ?
C77 C72 C73 C74 1.1(7) . . . . ?
C78 C79 C80 C81 2.3(11) . . . . ?
C78 C83 C84 O13 -19.1(7) . . . . ?
C78 C83 C84 C85 158.3(5) . . . . ?
C79 C78 C83 C82 -3.4(8) . . . . ?
C79 C78 C83 C84 -179.4(5) . . . . ?
C79 C80 C81 C82 -3.4(13) . . . . ?
C80 C81 C82 C83 1.2(14) . . . . ?
C81 C82 C83 C78 2.2(11) . . . . ?
C81 C82 C83 C84 178.1(7) . . . . ?
C82 C83 C84 O13 165.0(6) . . . . ?
C82 C83 C84 C85 -17.5(8) . . . . ?
C83 C78 C79 C80 1.2(9) . . . . ?
C83 C84 C85 C86 179.3(5) . . . . ?
C84 C85 C86 O14 0.0(8) . . . . ?
C84 C85 C86 C87 -175.3(5) . . . . ?
C85 C86 C87 C88 12.5(10) . . . . ?
C85 C86 C87 C92 -171.6(7) . . . . ?
C86 C87 C88 C89 175.5(7) . . . . ?
C86 C87 C92 C91 -176.4(8) . . . . ?
C87 C88 C89 C90 0.1(14) . . . . ?
C88 C87 C92 C91 -0.3(13) . . . . ?
C88 C89 C90 C91 0.5(17) . . . . ?
C89 C90 C91 C92 -1.0(19) . . . . ?
C90 C91 C92 C87 0.9(17) . . . . ?
C92 C87 C88 C89 -0.2(13) . . . . ?

_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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1819444'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_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         'C92 H64 Eu2 N6 O14'
_chemical_formula_sum            'C92 H64 Eu2 N6 O14'
_chemical_formula_weight         1781.41
_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'
Eu Eu -0.1578 3.6682 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0252(17)
_cell_length_b                   13.768(2)
_cell_length_c                   14.157(2)
_cell_angle_alpha                95.6180(10)
_cell_angle_beta                 107.503(2)
_cell_angle_gamma                108.923(3)
_cell_volume                     1892.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19519
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7926
_reflns_number_total             8419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.046
_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)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67864(2) 0.55266(2) 0.10855(2) 0.01786(4) Uani 1 1 d . . . . .
O1 O 0.56076(13) 0.52278(10) -0.07330(9) 0.0208(3) Uani 1 1 d . . . . .
O2 O 1.09334(19) 0.70515(15) 0.68633(12) 0.0477(4) Uani 1 1 d . . . . .
O3 O 1.1976(2) 0.86335(14) 0.67286(13) 0.0528(5) Uani 1 1 d . . . . .
O4 O 0.67304(14) 0.39128(9) 0.03032(10) 0.0247(3) Uani 1 1 d . . . . .
O5 O 0.68111(14) 0.43791(10) 0.22274(10) 0.0261(3) Uani 1 1 d . . . . .
O6 O 0.70874(14) 0.66397(10) 0.25603(10) 0.0237(3) Uani 1 1 d . . . . .
O7 O 0.72420(14) 0.72452(10) 0.08150(10) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.83789(15) 0.58878(11) 0.00950(11) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.94966(17) 0.62879(12) 0.21372(12) 0.0247(3) Uani 1 1 d . . . . .
N3 N 1.1304(2) 0.76970(16) 0.63673(14) 0.0373(4) Uani 1 1 d . . . . .
C1 C 0.77865(19) 0.56638(13) -0.09297(13) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.63221(19) 0.53279(13) -0.13513(13) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.5727(2) 0.51081(14) -0.23996(14) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.476000 0.489074 -0.270343 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6518(2) 0.51993(17) -0.30219(15) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.607088 0.503705 -0.373719 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7921(2) 0.55159(16) -0.26299(15) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.843302 0.556555 -0.306791 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8590(2) 0.57667(14) -0.15663(14) 0.0230(4) Uani 1 1 d . . . . .
C7 C 1.0024(2) 0.61170(15) -0.10874(16) 0.0266(4) Uani 1 1 d . . . . .
H7 H 1.059278 0.618539 -0.148420 0.032 Uiso 1 1 calc R . . . .
C8 C 1.0593(2) 0.63575(15) -0.00544(15) 0.0255(4) Uani 1 1 d . . . . .
H8 H 1.155975 0.660704 0.027324 0.031 Uiso 1 1 calc R . . . .
C9 C 0.97328(19) 0.62314(13) 0.05180(14) 0.0221(4) Uani 1 1 d . . . . .
C10 C 1.0299(2) 0.64877(14) 0.16302(14) 0.0243(4) Uani 1 1 d . . . . .
H10 H 1.126213 0.680262 0.197447 0.029 Uiso 1 1 calc R . . . .
C11 C 1.0063(2) 0.66442(15) 0.32113(14) 0.0255(4) Uani 1 1 d . . . . .
C12 C 1.0925(2) 0.76855(16) 0.36651(16) 0.0326(5) Uani 1 1 d . . . . .
H12 H 1.121832 0.815833 0.326137 0.039 Uiso 1 1 calc R . . . .
C13 C 1.1354(2) 0.80307(16) 0.47063(16) 0.0341(5) Uani 1 1 d . . . . .
H13 H 1.194003 0.873952 0.502399 0.041 Uiso 1 1 calc R . . . .
C14 C 1.0914(2) 0.73270(16) 0.52714(15) 0.0299(4) Uani 1 1 d . . . . .
C15 C 1.0085(2) 0.62895(17) 0.48410(16) 0.0324(5) Uani 1 1 d . . . . .
H15 H 0.981518 0.581654 0.525133 0.039 Uiso 1 1 calc R . . . .
C16 C 0.9652(2) 0.59465(16) 0.37994(15) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.907484 0.523440 0.348853 0.037 Uiso 1 1 calc R . . . .
C17 C 0.5774(2) 0.25360(16) -0.14972(16) 0.0306(4) Uani 1 1 d . . . . .
H17 H 0.610175 0.327111 -0.146864 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5402(3) 0.18402(18) -0.24041(17) 0.0380(5) Uani 1 1 d . . . . .
H18 H 0.549872 0.209772 -0.298655 0.046 Uiso 1 1 calc R . . . .
C19 C 0.4892(3) 0.07719(18) -0.24557(17) 0.0411(5) Uani 1 1 d . . . . .
H19 H 0.463099 0.029161 -0.307621 0.049 Uiso 1 1 calc R . . . .
C20 C 0.4761(3) 0.04032(17) -0.16143(18) 0.0420(6) Uani 1 1 d . . . . .
H20 H 0.439669 -0.033305 -0.165575 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5159(2) 0.11003(16) -0.06978(16) 0.0347(5) Uani 1 1 d . . . . .
H21 H 0.507680 0.083616 -0.011545 0.042 Uiso 1 1 calc R . . . .
C22 C 0.56744(19) 0.21763(14) -0.06283(14) 0.0241(4) Uani 1 1 d . . . . .
C23 C 0.60949(19) 0.29809(14) 0.03287(14) 0.0219(4) Uani 1 1 d . . . . .
C24 C 0.5781(2) 0.26828(15) 0.11730(15) 0.0270(4) Uani 1 1 d . . . . .
H24 H 0.527189 0.196279 0.111957 0.032 Uiso 1 1 calc R . . . .
C25 C 0.6178(2) 0.33875(15) 0.20856(14) 0.0244(4) Uani 1 1 d . . . . .
C26 C 0.5890(2) 0.29908(16) 0.29767(15) 0.0286(4) Uani 1 1 d . . . . .
C27 C 0.5023(3) 0.19784(18) 0.29051(18) 0.0394(5) Uani 1 1 d . . . . .
H27 H 0.458198 0.150177 0.226368 0.047 Uiso 1 1 calc R . . . .
C28 C 0.4782(3) 0.1644(2) 0.3745(2) 0.0508(7) Uani 1 1 d . . . . .
H28 H 0.417863 0.094674 0.367496 0.061 Uiso 1 1 calc R . . . .
C29 C 0.5416(3) 0.2322(2) 0.46821(19) 0.0511(7) Uani 1 1 d . . . . .
H29 H 0.525157 0.209401 0.525982 0.061 Uiso 1 1 calc R . . . .
C30 C 0.6290(3) 0.3332(2) 0.47763(17) 0.0475(6) Uani 1 1 d . . . . .
H30 H 0.673917 0.379877 0.542336 0.057 Uiso 1 1 calc R . . . .
C31 C 0.6519(2) 0.36739(18) 0.39291(16) 0.0357(5) Uani 1 1 d . . . . .
H31 H 0.710812 0.437683 0.399958 0.043 Uiso 1 1 calc R . . . .
C32 C 0.7498(2) 0.71465(16) 0.45639(15) 0.0317(5) Uani 1 1 d . . . . .
H32 H 0.710946 0.643173 0.421181 0.038 Uiso 1 1 calc R . . . .
C33 C 0.7756(3) 0.73829(18) 0.56003(16) 0.0387(5) Uani 1 1 d . . . . .
H33 H 0.753083 0.683190 0.594734 0.046 Uiso 1 1 calc R . . . .
C34 C 0.8333(3) 0.84099(19) 0.61209(16) 0.0395(5) Uani 1 1 d . . . . .
H34 H 0.854766 0.857281 0.683387 0.047 Uiso 1 1 calc R . . . .
C35 C 0.8601(3) 0.92090(19) 0.56007(17) 0.0484(7) Uani 1 1 d . . . . .
H35 H 0.897402 0.992237 0.595451 0.058 Uiso 1 1 calc R . . . .
C36 C 0.8326(3) 0.89712(17) 0.45652(17) 0.0411(6) Uani 1 1 d . . . . .
H36 H 0.850137 0.952426 0.421306 0.049 Uiso 1 1 calc R . . . .
C37 C 0.7798(2) 0.79327(15) 0.40366(14) 0.0245(4) Uani 1 1 d . . . . .
C38 C 0.75829(19) 0.76245(14) 0.29298(14) 0.0222(4) Uani 1 1 d . . . . .
C39 C 0.7939(2) 0.83943(14) 0.23872(14) 0.0260(4) Uani 1 1 d . . . . .
H39 H 0.835650 0.910931 0.274079 0.031 Uiso 1 1 calc R . . . .
C40 C 0.77134(19) 0.81708(14) 0.13430(14) 0.0226(4) Uani 1 1 d . . . . .
C41 C 0.8029(2) 0.90476(15) 0.07949(15) 0.0261(4) Uani 1 1 d . . . . .
C42 C 0.7941(2) 0.88088(17) -0.02069(16) 0.0332(5) Uani 1 1 d . . . . .
H42 H 0.770027 0.809861 -0.052453 0.040 Uiso 1 1 calc R . . . .
C43 C 0.8199(3) 0.95905(19) -0.07508(19) 0.0442(6) Uani 1 1 d . . . . .
H43 H 0.815305 0.941618 -0.143011 0.053 Uiso 1 1 calc R . . . .
C44 C 0.8522(3) 1.0620(2) -0.0303(2) 0.0484(6) Uani 1 1 d . . . . .
H44 H 0.868743 1.115517 -0.067595 0.058 Uiso 1 1 calc R . . . .
C45 C 0.8605(3) 1.08728(18) 0.0687(2) 0.0487(6) Uani 1 1 d . . . . .
H45 H 0.881966 1.158209 0.099217 0.058 Uiso 1 1 calc R . . . .
C46 C 0.8376(3) 1.00947(16) 0.12398(17) 0.0364(5) Uani 1 1 d . . . . .
H46 H 0.845571 1.027833 0.192644 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 3.8994(5) 2_665 ?
Eu1 O1 2.3711(13) 2_665 ?
Eu1 O1 2.4331(13) . ?
Eu1 O4 2.3571(12) . ?
Eu1 O5 2.3689(14) . ?
Eu1 O6 2.3334(12) . ?
Eu1 O7 2.3494(13) . ?
Eu1 N1 2.5195(15) . ?
Eu1 N2 2.6891(16) . ?
O1 C2 1.332(2) . ?
O2 N3 1.229(3) . ?
O3 N3 1.223(2) . ?
O4 C23 1.257(2) . ?
O5 C25 1.279(2) . ?
O6 C38 1.272(2) . ?
O7 C40 1.266(2) . ?
N1 C1 1.356(2) . ?
N1 C9 1.326(2) . ?
N2 C10 1.279(3) . ?
N2 C11 1.424(2) . ?
N3 C14 1.467(3) . ?
C1 C2 1.435(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 C7 1.410(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(3) . ?
C9 C10 1.466(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C22 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 C23 1.508(2) . ?
C23 C24 1.403(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C26 1.501(3) . ?
C26 C27 1.385(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.508(2) . ?
C38 C39 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.408(3) . ?
C40 C41 1.501(3) . ?
C41 C42 1.391(3) . ?
C41 C46 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 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
O1 Eu1 Eu1 36.28(3) 2_665 2_665 ?
O1 Eu1 Eu1 35.21(3) . 2_665 ?
O1 Eu1 O1 71.49(5) 2_665 . ?
O1 Eu1 N1 66.46(5) . . ?
O1 Eu1 N1 137.46(4) 2_665 . ?
O1 Eu1 N2 159.74(5) 2_665 . ?
O1 Eu1 N2 128.66(5) . . ?
O4 Eu1 Eu1 78.66(3) . 2_665 ?
O4 Eu1 O1 71.54(4) . . ?
O4 Eu1 O1 90.09(4) . 2_665 ?
O4 Eu1 O5 69.82(5) . . ?
O4 Eu1 N1 71.11(5) . . ?
O4 Eu1 N2 94.78(5) . . ?
O5 Eu1 Eu1 109.58(3) . 2_665 ?
O5 Eu1 O1 81.88(5) . 2_665 ?
O5 Eu1 O1 132.44(4) . . ?
O5 Eu1 N1 122.96(5) . . ?
O5 Eu1 N2 81.39(5) . . ?
O6 Eu1 Eu1 118.17(4) . 2_665 ?
O6 Eu1 O1 90.95(4) . 2_665 ?
O6 Eu1 O1 137.77(4) . . ?
O6 Eu1 O4 148.68(5) . . ?
O6 Eu1 O5 79.35(5) . . ?
O6 Eu1 O7 70.99(5) . . ?
O6 Eu1 N1 124.89(5) . . ?
O6 Eu1 N2 74.79(5) . . ?
O7 Eu1 Eu1 91.91(3) . 2_665 ?
O7 Eu1 O1 77.43(4) . . ?
O7 Eu1 O1 106.16(5) . 2_665 ?
O7 Eu1 O4 138.09(5) . . ?
O7 Eu1 O5 149.23(4) . . ?
O7 Eu1 N1 71.02(5) . . ?
O7 Eu1 N2 83.08(5) . . ?
N1 Eu1 Eu1 101.47(4) . 2_665 ?
N1 Eu1 N2 62.33(5) . . ?
N2 Eu1 Eu1 163.80(3) . 2_665 ?
Eu1 O1 Eu1 108.51(5) 2_665 . ?
C2 O1 Eu1 119.66(11) . . ?
C2 O1 Eu1 130.74(11) . 2_665 ?
C23 O4 Eu1 131.41(12) . . ?
C25 O5 Eu1 131.16(12) . . ?
C38 O6 Eu1 137.32(12) . . ?
C40 O7 Eu1 137.85(12) . . ?
C1 N1 Eu1 116.68(12) . . ?
C9 N1 Eu1 123.72(12) . . ?
C9 N1 C1 119.51(16) . . ?
C10 N2 Eu1 117.30(12) . . ?
C10 N2 C11 118.78(17) . . ?
C11 N2 Eu1 122.97(12) . . ?
O2 N3 C14 118.22(18) . . ?
O3 N3 O2 124.12(19) . . ?
O3 N3 C14 117.7(2) . . ?
N1 C1 C2 117.50(16) . . ?
N1 C1 C6 121.31(17) . . ?
C6 C1 C2 121.19(16) . . ?
O1 C2 C1 119.39(16) . . ?
O1 C2 C3 123.52(17) . . ?
C3 C2 C1 117.08(17) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.52(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.09(18) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.07(18) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.05(18) . . ?
C7 C6 C1 117.41(17) . . ?
C7 C6 C5 123.54(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.01(18) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.11(18) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.63(17) . . ?
N1 C9 C10 116.29(17) . . ?
C8 C9 C10 121.08(18) . . ?
N2 C10 C9 120.09(18) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 N2 121.38(18) . . ?
C16 C11 N2 118.19(17) . . ?
C16 C11 C12 120.25(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.73(19) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 N3 119.17(18) . . ?
C13 C14 C15 122.32(19) . . ?
C15 C14 N3 118.5(2) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(2) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.90(19) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C22 121.1(2) . . ?
C22 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.07(19) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C23 118.06(17) . . ?
C21 C22 C17 118.23(18) . . ?
C21 C22 C23 123.69(18) . . ?
O4 C23 C22 115.16(17) . . ?
O4 C23 C24 123.84(16) . . ?
C24 C23 C22 121.00(17) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.43(18) . . ?
C25 C24 H24 118.3 . . ?
O5 C25 C24 123.63(18) . . ?
O5 C25 C26 116.39(16) . . ?
C24 C25 C26 119.97(18) . . ?
C27 C26 C25 123.39(18) . . ?
C27 C26 C31 117.9(2) . . ?
C31 C26 C25 118.74(19) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 H32 119.4 . . ?
C37 C32 H32 119.4 . . ?
C37 C32 C33 121.23(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(2) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 118.10(18) . . ?
C32 C37 C38 118.60(16) . . ?
C36 C37 C38 123.26(18) . . ?
O6 C38 C37 115.33(16) . . ?
O6 C38 C39 124.43(17) . . ?
C39 C38 C37 120.24(16) . . ?
C38 C39 H39 118.2 . . ?
C38 C39 C40 123.56(16) . . ?
C40 C39 H39 118.2 . . ?
O7 C40 C39 123.27(17) . . ?
O7 C40 C41 116.34(17) . . ?
C39 C40 C41 120.39(16) . . ?
C42 C41 C40 119.04(17) . . ?
C42 C41 C46 118.22(19) . . ?
C46 C41 C40 122.72(18) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 H46 119.7 . . ?

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 O1 C2 C1 -169.83(11) 2_665 . . . ?
Eu1 O1 C2 C1 -3.2(2) . . . . ?
Eu1 O1 C2 C3 175.76(13) . . . . ?
Eu1 O1 C2 C3 9.1(2) 2_665 . . . ?
Eu1 O4 C23 C22 147.77(13) . . . . ?
Eu1 O4 C23 C24 -32.2(3) . . . . ?
Eu1 O5 C25 C24 29.1(3) . . . . ?
Eu1 O5 C25 C26 -152.16(13) . . . . ?
Eu1 O6 C38 C37 -167.44(13) . . . . ?
Eu1 O6 C38 C39 11.6(3) . . . . ?
Eu1 O7 C40 C39 -10.5(3) . . . . ?
Eu1 O7 C40 C41 169.61(13) . . . . ?
Eu1 N1 C1 C2 5.08(19) . . . . ?
Eu1 N1 C1 C6 -175.45(12) . . . . ?
Eu1 N1 C9 C8 175.48(13) . . . . ?
Eu1 N1 C9 C10 -5.1(2) . . . . ?
Eu1 N2 C10 C9 -4.3(2) . . . . ?
Eu1 N2 C11 C12 -117.70(19) . . . . ?
Eu1 N2 C11 C16 57.4(2) . . . . ?
O1 C2 C3 C4 -178.35(18) . . . . ?
O2 N3 C14 C13 -178.0(2) . . . . ?
O2 N3 C14 C15 3.8(3) . . . . ?
O3 N3 C14 C13 2.2(3) . . . . ?
O3 N3 C14 C15 -176.0(2) . . . . ?
O4 C23 C24 C25 -1.9(3) . . . . ?
O5 C25 C26 C27 168.7(2) . . . . ?
O5 C25 C26 C31 -10.9(3) . . . . ?
O6 C38 C39 C40 4.0(3) . . . . ?
O7 C40 C41 C42 -7.2(3) . . . . ?
O7 C40 C41 C46 171.1(2) . . . . ?
N1 C1 C2 O1 -1.4(2) . . . . ?
N1 C1 C2 C3 179.54(15) . . . . ?
N1 C1 C6 C5 179.55(16) . . . . ?
N1 C1 C6 C7 -0.4(2) . . . . ?
N1 C9 C10 N2 6.2(3) . . . . ?
N2 C11 C12 C13 173.9(2) . . . . ?
N2 C11 C16 C15 -174.3(2) . . . . ?
N3 C14 C15 C16 176.6(2) . . . . ?
C1 N1 C9 C8 -1.2(3) . . . . ?
C1 N1 C9 C10 178.16(15) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C7 C8 -1.0(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 179.05(16) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C5 C6 C7 C8 179.08(18) . . . . ?
C6 C1 C2 O1 179.09(15) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C7 C8 C9 N1 -0.1(3) . . . . ?
C7 C8 C9 C10 -179.51(18) . . . . ?
C8 C9 C10 N2 -174.35(18) . . . . ?
C9 N1 C1 C2 -177.98(16) . . . . ?
C9 N1 C1 C6 1.5(2) . . . . ?
C10 N2 C11 C12 50.8(3) . . . . ?
C10 N2 C11 C16 -134.1(2) . . . . ?
C11 N2 C10 C9 -173.50(17) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
C12 C13 C14 N3 -176.9(2) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 -1.2(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C22 C23 O4 -12.2(3) . . . . ?
C17 C22 C23 C24 167.72(19) . . . . ?
C18 C17 C22 C21 -1.7(3) . . . . ?
C18 C17 C22 C23 -179.9(2) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C20 C21 C22 C23 178.5(2) . . . . ?
C21 C22 C23 O4 169.65(19) . . . . ?
C21 C22 C23 C24 -10.4(3) . . . . ?
C22 C17 C18 C19 1.7(4) . . . . ?
C22 C23 C24 C25 178.11(19) . . . . ?
C23 C24 C25 O5 3.3(3) . . . . ?
C23 C24 C25 C26 -175.48(19) . . . . ?
C24 C25 C26 C27 -12.4(3) . . . . ?
C24 C25 C26 C31 167.9(2) . . . . ?
C25 C26 C27 C28 -179.8(2) . . . . ?
C25 C26 C31 C30 -179.3(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C26 C31 C30 1.0(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C26 -1.4(4) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C32 C33 C34 C35 2.8(4) . . . . ?
C32 C37 C38 O6 2.3(3) . . . . ?
C32 C37 C38 C39 -176.7(2) . . . . ?
C33 C32 C37 C36 -2.0(4) . . . . ?
C33 C32 C37 C38 176.0(2) . . . . ?
C33 C34 C35 C36 -2.0(4) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C36 C37 C32 2.8(4) . . . . ?
C35 C36 C37 C38 -175.0(2) . . . . ?
C36 C37 C38 O6 -179.9(2) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C37 C32 C33 C34 -0.9(4) . . . . ?
C37 C38 C39 C40 -177.08(19) . . . . ?
C38 C39 C40 O7 -4.4(3) . . . . ?
C38 C39 C40 C41 175.41(18) . . . . ?
C39 C40 C41 C42 172.9(2) . . . . ?
C39 C40 C41 C46 -8.7(3) . . . . ?
C40 C41 C42 C43 178.8(2) . . . . ?
C40 C41 C46 C45 -177.4(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C42 C41 C46 C45 1.0(4) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C45 C46 C41 -1.5(4) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
