# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_DFX
_database_code_depnum_ccdc_archive 'CCDC 2335114'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 N3 O4'
_chemical_formula_sum            'C21 H15 N3 O4'
_chemical_formula_weight         373.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La C H N O'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8372(3)
_cell_length_b                   26.8331(12)
_cell_length_c                   7.5381(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.605(3)
_cell_angle_gamma                90
_cell_volume                     1781.74(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1650
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  85.00   1.00   15.12    --   16.17   0.00 -30.00  138
  2  ω     35.00  88.00   1.00   15.12    --   16.17 178.00-120.00   53
  3  ω    -25.00  22.00   1.00   15.12    --  -16.64 -99.00-150.00   47
  4  ω    -55.00  14.00   1.00   15.12    --   16.17 -19.00-120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105741000
_diffrn_orient_matrix_UB_12      0.0248479000
_diffrn_orient_matrix_UB_13      0.0286687000
_diffrn_orient_matrix_UB_21      0.0773087000
_diffrn_orient_matrix_UB_22      0.0052456000
_diffrn_orient_matrix_UB_23      -0.0111703000
_diffrn_orient_matrix_UB_31      -0.0199221000
_diffrn_orient_matrix_UB_32      0.0073306000
_diffrn_orient_matrix_UB_33      -0.0892386000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2746
_reflns_number_total             3629
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.033
_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)+(0.0362P)²+0.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4)
;
_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
O1 O 0.36343(17) 0.48857(6) -0.32784(17) 0.0555(4) Uani 1 1 d . . . . .
H1 H 0.393205 0.477160 -0.419764 0.083 Uiso 1 1 calc R U . . .
O2 O 0.52479(15) 0.54947(5) -0.38208(15) 0.0474(3) Uani 1 1 d . . . . .
O3 O 0.36302(14) 0.75063(6) 0.3234(2) 0.0570(4) Uani 1 1 d . . . . .
H3 H 0.366160 0.775828 0.262199 0.085 Uiso 1 1 calc R U . . .
O4 O -0.05609(18) 0.55866(7) 0.5824(2) 0.0722(5) Uani 1 1 d . . . . .
H4 H 0.007322 0.563693 0.510738 0.108 Uiso 1 1 calc R U . . .
N1 N 0.30362(14) 0.62065(5) 0.36412(16) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.18222(15) 0.60425(6) 0.45160(17) 0.0344(3) Uani 1 1 d . . . . .
N3 N 0.30625(14) 0.66552(5) 0.60704(16) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.37650(17) 0.65705(6) 0.46151(19) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.18863(17) 0.63232(6) 0.5960(2) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.33506(18) 0.59813(7) 0.1989(2) 0.0307(4) Uani 1 1 d . . . . .
C4 C 0.43247(19) 0.62115(7) 0.0887(2) 0.0348(4) Uani 1 1 d . . . . .
H4A H 0.476523 0.651673 0.120445 0.042 Uiso 1 1 calc R U . . .
C5 C 0.46325(18) 0.59831(7) -0.0682(2) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.530620 0.613183 -0.140755 0.041 Uiso 1 1 calc R U . . .
C6 C 0.39538(18) 0.55365(7) -0.1191(2) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.2941(2) 0.53193(7) -0.0113(2) 0.0409(4) Uani 1 1 d . . . . .
H7 H 0.245631 0.502387 -0.046702 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2643(2) 0.55370(7) 0.1485(2) 0.0405(4) Uani 1 1 d . . . . .
H8 H 0.197553 0.538662 0.221419 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4338(2) 0.53051(7) -0.2886(2) 0.0357(4) Uani 1 1 d . . . . .
C10 C 0.51653(17) 0.68335(6) 0.42062(19) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.65789(18) 0.66091(7) 0.4517(2) 0.0372(4) Uani 1 1 d . . . . .
H11 H 0.665083 0.628484 0.495136 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7880(2) 0.68681(8) 0.4182(2) 0.0458(5) Uani 1 1 d . . . . .
H12 H 0.882727 0.671798 0.437639 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7760(2) 0.73510(8) 0.3557(2) 0.0458(5) Uani 1 1 d . . . . .
H13 H 0.863346 0.752615 0.333783 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6364(2) 0.75773(8) 0.3252(2) 0.0441(5) Uani 1 1 d . . . . .
H14 H 0.630260 0.790439 0.284456 0.053 Uiso 1 1 calc R U . . .
C15 C 0.50507(19) 0.73186(7) 0.3552(2) 0.0342(4) Uani 1 1 d . . . . .
C16 C 0.07986(17) 0.62741(7) 0.7326(2) 0.0320(4) Uani 1 1 d . . . . .
C17 C 0.08977(19) 0.65886(8) 0.8799(2) 0.0396(4) Uani 1 1 d . . . . .
H17 H 0.164471 0.683342 0.889561 0.048 Uiso 1 1 calc R U . . .
C18 C -0.0091(2) 0.65446(9) 1.0119(2) 0.0487(5) Uani 1 1 d . . . . .
H18 H -0.000195 0.675531 1.110165 0.058 Uiso 1 1 calc R U . . .
C19 C -0.1207(2) 0.61869(9) 0.9970(3) 0.0534(6) Uani 1 1 d . . . . .
H19 H -0.187450 0.615583 1.085633 0.064 Uiso 1 1 calc R U . . .
C20 C -0.1344(2) 0.58756(9) 0.8523(3) 0.0526(5) Uani 1 1 d . . . . .
H20 H -0.211248 0.563794 0.842720 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0342(2) 0.59130(8) 0.7201(2) 0.0430(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C9 1.308(2) . ?
O2 C9 1.222(2) . ?
O3 H3 0.8200 . ?
O3 C15 1.356(2) . ?
O4 H4 0.8200 . ?
O4 C21 1.360(2) . ?
N1 N2 1.3759(17) . ?
N1 C1 1.354(2) . ?
N1 C3 1.4318(19) . ?
N2 C2 1.321(2) . ?
N3 C1 1.3228(19) . ?
N3 C2 1.366(2) . ?
C1 C10 1.478(2) . ?
C2 C16 1.470(2) . ?
C3 C4 1.388(2) . ?
C3 C8 1.385(2) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C6 C7 1.385(2) . ?
C6 C9 1.484(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9300 . ?
C10 C11 1.390(2) . ?
C10 C15 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.396(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 H1 109.5 . . ?
C15 O3 H3 109.5 . . ?
C21 O4 H4 109.5 . . ?
N2 N1 C3 119.69(13) . . ?
C1 N1 N2 109.04(12) . . ?
C1 N1 C3 131.26(13) . . ?
C2 N2 N1 103.25(13) . . ?
C1 N3 C2 104.07(13) . . ?
N1 C1 C10 126.95(13) . . ?
N3 C1 N1 109.83(13) . . ?
N3 C1 C10 123.19(14) . . ?
N2 C2 N3 113.81(13) . . ?
N2 C2 C16 122.61(15) . . ?
N3 C2 C16 123.57(14) . . ?
C4 C3 N1 120.37(15) . . ?
C8 C3 N1 119.14(14) . . ?
C8 C3 C4 120.48(15) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.34(17) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.87(16) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.26(15) . . ?
C5 C6 C9 118.57(15) . . ?
C7 C6 C9 122.18(17) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.72(17) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.27(16) . . ?
C7 C8 H8 120.4 . . ?
O1 C9 C6 114.66(15) . . ?
O2 C9 O1 123.42(16) . . ?
O2 C9 C6 121.93(17) . . ?
C11 C10 C1 120.95(15) . . ?
C11 C10 C15 120.23(15) . . ?
C15 C10 C1 118.79(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.03(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.44(18) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.95(17) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.14(18) . . ?
C15 C14 H14 119.9 . . ?
O3 C15 C10 116.74(15) . . ?
O3 C15 C14 124.06(17) . . ?
C14 C15 C10 119.19(16) . . ?
C17 C16 C2 120.11(16) . . ?
C17 C16 C21 118.29(15) . . ?
C21 C16 C2 121.60(15) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.34(18) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.46(19) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.51(17) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.38(19) . . ?
C21 C20 H20 119.8 . . ?
O4 C21 C16 123.83(15) . . ?
O4 C21 C20 116.17(17) . . ?
C20 C21 C16 120.00(18) . . ?

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
N1 N2 C2 N3 -0.15(18) . . . . ?
N1 N2 C2 C16 -179.29(14) . . . . ?
N1 C1 C10 C11 -77.5(2) . . . . ?
N1 C1 C10 C15 104.5(2) . . . . ?
N1 C3 C4 C5 178.80(15) . . . . ?
N1 C3 C8 C7 179.80(16) . . . . ?
N2 N1 C1 N3 -0.97(18) . . . . ?
N2 N1 C1 C10 177.09(15) . . . . ?
N2 N1 C3 C4 164.85(15) . . . . ?
N2 N1 C3 C8 -13.7(2) . . . . ?
N2 C2 C16 C17 -178.36(16) . . . . ?
N2 C2 C16 C21 2.2(3) . . . . ?
N3 C1 C10 C11 100.3(2) . . . . ?
N3 C1 C10 C15 -77.7(2) . . . . ?
N3 C2 C16 C17 2.6(2) . . . . ?
N3 C2 C16 C21 -176.82(16) . . . . ?
C1 N1 N2 C2 0.66(17) . . . . ?
C1 N1 C3 C4 -16.8(3) . . . . ?
C1 N1 C3 C8 164.72(17) . . . . ?
C1 N3 C2 N2 -0.42(18) . . . . ?
C1 N3 C2 C16 178.71(15) . . . . ?
C1 C10 C11 C12 -177.80(15) . . . . ?
C1 C10 C15 O3 -3.9(2) . . . . ?
C1 C10 C15 C14 176.68(14) . . . . ?
C2 N3 C1 N1 0.83(17) . . . . ?
C2 N3 C1 C10 -177.32(15) . . . . ?
C2 C16 C17 C18 -178.75(17) . . . . ?
C2 C16 C21 O4 -1.0(3) . . . . ?
C2 C16 C21 C20 179.60(17) . . . . ?
C3 N1 N2 C2 179.38(14) . . . . ?
C3 N1 C1 N3 -179.49(15) . . . . ?
C3 N1 C1 C10 -1.4(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C4 C3 C8 C7 1.3(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 C9 -179.46(15) . . . . ?
C5 C6 C7 C8 -2.0(3) . . . . ?
C5 C6 C9 O1 -179.33(16) . . . . ?
C5 C6 C9 O2 1.1(3) . . . . ?
C6 C7 C8 C3 1.1(3) . . . . ?
C7 C6 C9 O1 0.6(3) . . . . ?
C7 C6 C9 O2 -178.95(17) . . . . ?
C8 C3 C4 C5 -2.7(3) . . . . ?
C9 C6 C7 C8 178.01(17) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C15 O3 178.11(15) . . . . ?
C11 C10 C15 C14 -1.3(2) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 O3 -177.76(17) . . . . ?
C13 C14 C15 C10 1.6(3) . . . . ?
C15 C10 C11 C12 0.2(2) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C16 C21 O4 179.55(19) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 O4 179.6(2) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_DFX-Ce
_database_code_depnum_ccdc_archive 'CCDC 2335115'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H86 Ce2 N18 O25'
_chemical_formula_sum            'C126 H86 Ce2 N18 O25'
_chemical_formula_weight         2532.36
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Gd C H N O'
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'
Ce Ce -0.2486 2.6331 '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                   17.3238(3)
_cell_length_b                   18.1345(4)
_cell_length_c                   18.2145(4)
_cell_angle_alpha                87.982(2)
_cell_angle_beta                 83.510(2)
_cell_angle_gamma                77.240(2)
_cell_volume                     5544.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9280
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  83.00   1.00  120.64    --   16.17  57.00 -60.00   84
  2  ω     -1.00  83.00   1.00  120.64    --   16.17  57.00  30.00   84
  3  ω    -25.00  55.00   1.00  120.64    --   16.17 -99.00-150.00   80
  4  ω    -25.00  22.00   1.00  120.64    --  -16.64 -99.00  30.00   47
  5  ω    -84.00   0.00   1.00  120.64    --  -16.64 -57.00 120.00   84
  6  ω    -33.00  51.00   1.00  120.64    --  -16.64  57.00  60.00   84
  7  ω    -51.00  33.00   1.00  120.64    --   16.17 -57.00-120.00   84
  8  ω     32.00  89.00   1.00  120.64    --   16.17-178.00  30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059835000
_diffrn_orient_matrix_UB_12      0.0257740000
_diffrn_orient_matrix_UB_13      -0.0291776000
_diffrn_orient_matrix_UB_21      -0.0015575000
_diffrn_orient_matrix_UB_22      0.0285006000
_diffrn_orient_matrix_UB_23      0.0261560000
_diffrn_orient_matrix_UB_31      0.0417723000
_diffrn_orient_matrix_UB_32      -0.0114849000
_diffrn_orient_matrix_UB_33      0.0008764000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17001
_reflns_number_total             22660
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.073
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1560
_refine_ls_number_reflns         22660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.045
_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)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7A), C10(H10), C11(H11A), C12(H12A), C13(H13),
 C17(H17), C18(H18), C19(H19A), C20(H20A), C24(H24A), C25(H25), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
  C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66), C67(H67),
  C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
 C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94),
  C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103), C104(H104),
 C108(H108), C109(H109), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7), O8(H8), O11(H11), O12(H12), O15(H15), O16(H16),
 O19(H19), O20(H20), O23(H23), O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.60417(2) 0.51511(2) 0.53618(2) 0.01827(5) Uani 1 1 d . . . . .
Ce2 Ce 0.88390(2) 0.51836(2) 0.53816(2) 0.01947(6) Uani 1 1 d . . . . .
O1 O 0.34866(13) 0.61449(12) 0.51309(13) 0.0336(6) Uani 1 1 d . . . . .
O2 O 0.47308(13) 0.59623(12) 0.53920(13) 0.0331(6) Uani 1 1 d . . . . .
O3 O 0.51030(15) 1.04636(14) 0.56055(16) 0.0436(7) Uani 1 1 d . . . . .
H3 H 0.483867 1.013812 0.565260 0.065 Uiso 1 1 calc R U . . .
O4 O 0.14447(16) 1.08199(14) 0.75921(16) 0.0477(7) Uani 1 1 d . . . . .
H4 H 0.182795 1.091252 0.732748 0.072 Uiso 1 1 calc R U . . .
O5 O 0.39244(14) 0.45639(13) 0.59563(13) 0.0333(6) Uani 1 1 d . . . . .
O6 O 0.51726(14) 0.45402(14) 0.61654(13) 0.0378(6) Uani 1 1 d . . . . .
O7 O 0.52700(19) 0.44427(19) 1.05632(16) 0.0618(9) Uani 1 1 d . . . . .
H7 H 0.505405 0.434758 1.021075 0.093 Uiso 1 1 calc R U . . .
O8 O 0.23700(19) 0.2449(2) 1.06412(16) 0.0657(9) Uani 1 1 d . . . . .
H8 H 0.275803 0.257710 1.077263 0.099 Uiso 1 1 calc R U . . .
O9 O 0.64423(13) 0.63374(12) 0.55146(13) 0.0332(6) Uani 1 1 d . . . . .
O10 O 0.77056(13) 0.61216(13) 0.57418(15) 0.0388(7) Uani 1 1 d . . . . .
O11 O 0.83963(16) 1.06303(15) 0.56025(16) 0.0506(7) Uani 1 1 d . . . . .
H11 H 0.813677 1.030469 0.569522 0.076 Uiso 1 1 calc R U . . .
O12 O 0.47704(17) 1.10929(15) 0.76853(17) 0.0536(8) Uani 1 1 d . . . . .
H12 H 0.517892 1.116846 0.745078 0.080 Uiso 1 1 calc R U . . .
O13 O 0.68592(13) 0.47629(14) 0.63350(13) 0.0331(6) Uani 1 1 d . . . . .
O14 O 0.81763(13) 0.45182(13) 0.63245(12) 0.0308(6) Uani 1 1 d . . . . .
O15 O 0.8527(2) 0.4504(2) 1.08190(17) 0.0707(10) Uani 1 1 d . . . . .
H15 H 0.837694 0.433753 1.046078 0.106 Uiso 1 1 calc R U . . .
O16 O 0.5795(2) 0.2321(2) 1.08791(17) 0.0715(10) Uani 1 1 d . . . . .
H16 H 0.619351 0.241795 1.102291 0.107 Uiso 1 1 calc R U . . .
O17 O 0.86264(14) 0.56832(14) 0.41240(13) 0.0357(6) Uani 1 1 d . . . . .
O18 O 0.99329(13) 0.53428(13) 0.40666(13) 0.0311(6) Uani 1 1 d . . . . .
O19 O 0.8053(2) 0.5527(2) -0.03860(19) 0.0775(11) Uani 1 1 d . . . . .
H19 H 0.827265 0.564474 -0.004625 0.116 Uiso 1 1 calc R U . . .
O20 O 1.09560(18) 0.75295(19) -0.06485(16) 0.0589(8) Uani 1 1 d . . . . .
H20 H 1.062140 0.730290 -0.074856 0.088 Uiso 1 1 calc R U . . .
O21 O 0.91904(14) 0.39974(13) 0.47241(14) 0.0352(6) Uani 1 1 d . . . . .
O22 O 1.05168(14) 0.37782(13) 0.44919(14) 0.0385(7) Uani 1 1 d . . . . .
O23 O 0.82415(16) -0.03614(15) 0.44924(16) 0.0517(8) Uani 1 1 d . . . . .
H23 H 0.852868 -0.005514 0.444774 0.078 Uiso 1 1 calc R U . . .
O24 O 1.18942(16) -0.08588(15) 0.23994(17) 0.0507(7) Uani 1 1 d . . . . .
H24 H 1.149159 -0.094654 0.263487 0.076 Uiso 1 1 calc R U . . .
O25 O 0.75565(14) 0.48608(18) 0.47346(15) 0.0290(6) Uani 1 1 d . . . . .
H25A H 0.754(3) 0.518(3) 0.440(3) 0.10(2) Uiso 1 1 d . . . . .
H25B H 0.766(2) 0.443(3) 0.463(2) 0.055(15) Uiso 1 1 d . . . . .
N1 N 0.34014(17) 0.94030(15) 0.64159(16) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.38793(17) 0.98676(16) 0.60964(17) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.28786(17) 1.05316(15) 0.68574(16) 0.0317(7) Uani 1 1 d . . . . .
N4 N 0.39618(18) 0.35015(18) 0.93593(16) 0.0387(8) Uani 1 1 d . . . . .
N5 N 0.43444(19) 0.38166(19) 0.98525(17) 0.0431(9) Uani 1 1 d . . . . .
N6 N 0.36157(19) 0.30577(18) 1.04484(17) 0.0398(8) Uani 1 1 d . . . . .
N7 N 0.66839(17) 0.96180(15) 0.65175(17) 0.0324(7) Uani 1 1 d . . . . .
N8 N 0.71750(18) 1.00554(16) 0.61784(17) 0.0353(7) Uani 1 1 d . . . . .
N9 N 0.62013(18) 1.07578(15) 0.69474(16) 0.0319(7) Uani 1 1 d . . . . .
N10 N 0.72546(18) 0.35156(18) 0.96295(17) 0.0389(8) Uani 1 1 d . . . . .
N11 N 0.7584(2) 0.38790(19) 1.01263(17) 0.0443(9) Uani 1 1 d . . . . .
N12 N 0.69547(18) 0.30401(18) 1.07155(16) 0.0372(8) Uani 1 1 d . . . . .
N13 N 0.94467(19) 0.64633(18) 0.07222(17) 0.0403(8) Uani 1 1 d . . . . .
N14 N 0.9078(2) 0.60979(19) 0.02548(18) 0.0464(9) Uani 1 1 d . . . . .
N15 N 0.97456(19) 0.68757(18) -0.03928(17) 0.0389(8) Uani 1 1 d . . . . .
N16 N 0.99682(18) 0.06087(16) 0.35326(17) 0.0363(8) Uani 1 1 d . . . . .
N17 N 0.94884(18) 0.01781(17) 0.39032(17) 0.0378(8) Uani 1 1 d . . . . .
N18 N 1.04055(18) -0.05366(16) 0.30993(17) 0.0347(7) Uani 1 1 d . . . . .
C1 C 0.4042(2) 0.63773(18) 0.53739(18) 0.0253(8) Uani 1 1 d . . . . .
C2 C 0.38759(18) 0.71716(17) 0.56492(18) 0.0229(7) Uani 1 1 d . . . . .
C3 C 0.4437(2) 0.74298(19) 0.5990(2) 0.0328(9) Uani 1 1 d . . . . .
H3A H 0.492642 0.710919 0.604448 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4276(2) 0.81628(19) 0.6252(2) 0.0347(9) Uani 1 1 d . . . . .
H4A H 0.465331 0.833084 0.648879 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3559(2) 0.86378(18) 0.61609(19) 0.0264(8) Uani 1 1 d . . . . .
C6 C 0.2993(2) 0.83979(19) 0.5807(2) 0.0354(9) Uani 1 1 d . . . . .
H6 H 0.251335 0.872705 0.573485 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3153(2) 0.76622(18) 0.5562(2) 0.0330(9) Uani 1 1 d . . . . .
H7A H 0.277124 0.749275 0.533459 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3537(2) 1.05383(19) 0.63766(19) 0.0291(8) Uani 1 1 d . . . . .
C9 C 0.3874(2) 1.12050(19) 0.62063(19) 0.0295(8) Uani 1 1 d . . . . .
C10 C 0.3443(2) 1.1925(2) 0.6424(2) 0.0384(9) Uani 1 1 d . . . . .
H10 H 0.292302 1.198241 0.664688 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3775(3) 1.2552(2) 0.6314(2) 0.0464(11) Uani 1 1 d . . . . .
H11A H 0.348093 1.302867 0.645624 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4549(3) 1.2458(2) 0.5990(2) 0.0446(11) Uani 1 1 d . . . . .
H12A H 0.478026 1.287614 0.592627 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4986(2) 1.1762(2) 0.5761(2) 0.0368(9) Uani 1 1 d . . . . .
H13 H 0.550678 1.171082 0.554147 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4645(2) 1.1134(2) 0.5859(2) 0.0320(9) Uani 1 1 d . . . . .
C15 C 0.2806(2) 0.98162(19) 0.68774(19) 0.0301(8) Uani 1 1 d . . . . .
C16 C 0.2199(2) 0.9541(2) 0.7366(2) 0.0346(9) Uani 1 1 d . . . . .
C17 C 0.2258(3) 0.8776(2) 0.7549(2) 0.0530(11) Uani 1 1 d . . . . .
H17 H 0.269701 0.841956 0.734990 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1676(3) 0.8540(3) 0.8019(3) 0.0634(13) Uani 1 1 d . . . . .
H18 H 0.172342 0.802933 0.813458 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1022(3) 0.9066(3) 0.8318(3) 0.0615(13) Uani 1 1 d . . . . .
H19A H 0.062393 0.890755 0.862774 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0959(2) 0.9817(3) 0.8162(2) 0.0519(11) Uani 1 1 d . . . . .
H20A H 0.051835 1.016740 0.836861 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1547(2) 1.0063(2) 0.7697(2) 0.0391(10) Uani 1 1 d . . . . .
C22 C 0.4479(2) 0.44521(18) 0.63716(19) 0.0269(8) Uani 1 1 d . . . . .
C23 C 0.43213(19) 0.41844(18) 0.71442(18) 0.0247(8) Uani 1 1 d . . . . .
C24 C 0.4955(2) 0.3818(2) 0.7514(2) 0.0355(9) Uani 1 1 d . . . . .
H24A H 0.547037 0.373443 0.727608 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4825(2) 0.3576(2) 0.8237(2) 0.0413(10) Uani 1 1 d . . . . .
H25 H 0.524969 0.331578 0.847894 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4064(2) 0.3721(2) 0.85987(19) 0.0321(9) Uani 1 1 d . . . . .
C27 C 0.3427(2) 0.4091(2) 0.8244(2) 0.0358(9) Uani 1 1 d . . . . .
H27 H 0.291593 0.418823 0.849067 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3555(2) 0.4316(2) 0.75138(19) 0.0310(8) Uani 1 1 d . . . . .
H28 H 0.312513 0.455865 0.726807 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4110(2) 0.3535(2) 1.0494(2) 0.0361(9) Uani 1 1 d . . . . .
C30 C 0.4385(2) 0.3706(2) 1.1192(2) 0.0416(10) Uani 1 1 d . . . . .
C31 C 0.4114(3) 0.3409(3) 1.1853(2) 0.0499(11) Uani 1 1 d . . . . .
H31 H 0.372045 0.313240 1.186263 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4416(3) 0.3515(3) 1.2503(2) 0.0593(13) Uani 1 1 d . . . . .
H32 H 0.422898 0.330926 1.294523 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4996(3) 0.3927(3) 1.2490(2) 0.0539(12) Uani 1 1 d . . . . .
H33 H 0.520257 0.399655 1.292549 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5273(3) 0.4236(2) 1.1840(2) 0.0493(11) Uani 1 1 d . . . . .
H34 H 0.566184 0.451746 1.183645 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4968(2) 0.4125(2) 1.1189(2) 0.0419(10) Uani 1 1 d . . . . .
C36 C 0.3538(2) 0.3037(2) 0.9735(2) 0.0345(9) Uani 1 1 d . . . . .
C37 C 0.3075(2) 0.2560(2) 0.9429(2) 0.0348(9) Uani 1 1 d . . . . .
C38 C 0.3199(2) 0.2329(2) 0.8700(2) 0.0417(10) Uani 1 1 d . . . . .
H38 H 0.359497 0.247722 0.837852 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2737(3) 0.1876(2) 0.8445(2) 0.0500(11) Uani 1 1 d . . . . .
H39 H 0.282594 0.172003 0.795641 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2143(3) 0.1659(3) 0.8921(3) 0.0558(12) Uani 1 1 d . . . . .
H40 H 0.182307 0.136926 0.874579 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2025(3) 0.1867(3) 0.9644(3) 0.0559(12) Uani 1 1 d . . . . .
H41 H 0.162838 0.171539 0.996241 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2495(2) 0.2306(2) 0.9906(2) 0.0452(10) Uani 1 1 d . . . . .
C43 C 0.7038(2) 0.65505(18) 0.57009(18) 0.0254(8) Uani 1 1 d . . . . .
C44 C 0.69449(18) 0.73628(18) 0.59067(19) 0.0251(8) Uani 1 1 d . . . . .
C45 C 0.7455(2) 0.7556(2) 0.6365(2) 0.0406(10) Uani 1 1 d . . . . .
H45 H 0.785477 0.718284 0.653915 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7370(2) 0.8303(2) 0.6564(2) 0.0432(11) Uani 1 1 d . . . . .
H46 H 0.770585 0.843223 0.687812 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6790(2) 0.88468(18) 0.6294(2) 0.0286(8) Uani 1 1 d . . . . .
C48 C 0.6298(2) 0.86689(19) 0.5818(2) 0.0352(9) Uani 1 1 d . . . . .
H48 H 0.592090 0.904707 0.562091 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6372(2) 0.79188(18) 0.5636(2) 0.0311(9) Uani 1 1 d . . . . .
H49 H 0.602891 0.779191 0.532818 0.037 Uiso 1 1 calc R U . . .
C50 C 0.6858(2) 1.07387(19) 0.6451(2) 0.0301(8) Uani 1 1 d . . . . .
C51 C 0.7208(2) 1.13894(19) 0.6259(2) 0.0325(9) Uani 1 1 d . . . . .
C52 C 0.6806(2) 1.2109(2) 0.6493(2) 0.0419(10) Uani 1 1 d . . . . .
H52 H 0.630026 1.217538 0.674847 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7148(3) 1.2723(2) 0.6352(2) 0.0517(12) Uani 1 1 d . . . . .
H53 H 0.686856 1.320216 0.650051 0.062 Uiso 1 1 calc R U . . .
C54 C 0.7910(3) 1.2626(2) 0.5988(2) 0.0535(12) Uani 1 1 d . . . . .
H54 H 0.814719 1.303894 0.590516 0.064 Uiso 1 1 calc R U . . .
C55 C 0.8317(3) 1.1920(2) 0.5747(2) 0.0458(11) Uani 1 1 d . . . . .
H55 H 0.882909 1.185601 0.550492 0.055 Uiso 1 1 calc R U . . .
C56 C 0.7965(2) 1.1305(2) 0.5866(2) 0.0350(9) Uani 1 1 d . . . . .
C57 C 0.6102(2) 1.00477(19) 0.6979(2) 0.0322(9) Uani 1 1 d . . . . .
C58 C 0.5469(2) 0.9803(2) 0.7450(2) 0.0375(9) Uani 1 1 d . . . . .
C59 C 0.5478(3) 0.9037(2) 0.7606(2) 0.0567(12) Uani 1 1 d . . . . .
H59 H 0.590736 0.866820 0.741082 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4864(3) 0.8826(3) 0.8038(3) 0.0693(14) Uani 1 1 d . . . . .
H60 H 0.488146 0.831568 0.813531 0.083 Uiso 1 1 calc R U . . .
C61 C 0.4223(3) 0.9360(3) 0.8331(3) 0.0661(14) Uani 1 1 d . . . . .
H61 H 0.379857 0.921243 0.861091 0.079 Uiso 1 1 calc R U . . .
C62 C 0.4213(3) 1.0114(3) 0.8208(2) 0.0601(13) Uani 1 1 d . . . . .
H62 H 0.378833 1.047646 0.842144 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4824(2) 1.0337(2) 0.7771(2) 0.0418(10) Uani 1 1 d . . . . .
C64 C 0.7484(2) 0.45309(18) 0.66399(19) 0.0241(8) Uani 1 1 d . . . . .
C65 C 0.74157(19) 0.42458(19) 0.74160(18) 0.0242(8) Uani 1 1 d . . . . .
C66 C 0.8062(2) 0.3782(2) 0.7705(2) 0.0344(9) Uani 1 1 d . . . . .
H66 H 0.853999 0.363535 0.740479 0.041 Uiso 1 1 calc R U . . .
C67 C 0.8008(2) 0.3535(2) 0.8427(2) 0.0392(10) Uani 1 1 d . . . . .
H67 H 0.844146 0.321788 0.861431 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7294(2) 0.3765(2) 0.8872(2) 0.0325(9) Uani 1 1 d . . . . .
C69 C 0.6647(2) 0.4208(2) 0.8599(2) 0.0379(9) Uani 1 1 d . . . . .
H69 H 0.616981 0.435010 0.890055 0.045 Uiso 1 1 calc R U . . .
C70 C 0.6704(2) 0.4447(2) 0.78646(19) 0.0328(9) Uani 1 1 d . . . . .
H70 H 0.626103 0.474347 0.767363 0.039 Uiso 1 1 calc R U . . .
C71 C 0.7384(2) 0.3572(2) 1.0768(2) 0.0376(9) Uani 1 1 d . . . . .
C72 C 0.7647(2) 0.3769(2) 1.1463(2) 0.0395(10) Uani 1 1 d . . . . .
C73 C 0.7363(3) 0.3507(2) 1.2134(2) 0.0479(11) Uani 1 1 d . . . . .
H73 H 0.697111 0.322722 1.215334 0.057 Uiso 1 1 calc R U . . .
C74 C 0.7647(3) 0.3652(3) 1.2782(2) 0.0618(13) Uani 1 1 d . . . . .
H74 H 0.744822 0.347339 1.323254 0.074 Uiso 1 1 calc R U . . .
C75 C 0.8229(3) 0.4065(3) 1.2750(3) 0.0611(13) Uani 1 1 d . . . . .
H75 H 0.843163 0.415552 1.318165 0.073 Uiso 1 1 calc R U . . .
C76 C 0.8509(3) 0.4341(2) 1.2101(3) 0.0536(12) Uani 1 1 d . . . . .
H76 H 0.889717 0.462348 1.208922 0.064 Uiso 1 1 calc R U . . .
C77 C 0.8220(3) 0.4204(2) 1.1448(2) 0.0448(10) Uani 1 1 d . . . . .
C78 C 0.6886(2) 0.3012(2) 0.9995(2) 0.0352(9) Uani 1 1 d . . . . .
C79 C 0.6474(2) 0.2497(2) 0.9677(2) 0.0347(9) Uani 1 1 d . . . . .
C80 C 0.6615(2) 0.2279(2) 0.8941(2) 0.0449(10) Uani 1 1 d . . . . .
H80 H 0.699885 0.245630 0.862812 0.054 Uiso 1 1 calc R U . . .
C81 C 0.6200(3) 0.1806(3) 0.8666(3) 0.0561(12) Uani 1 1 d . . . . .
H81 H 0.630426 0.166338 0.817317 0.067 Uiso 1 1 calc R U . . .
C82 C 0.5630(3) 0.1546(3) 0.9125(3) 0.0684(15) Uani 1 1 d . . . . .
H82 H 0.533412 0.124175 0.893540 0.082 Uiso 1 1 calc R U . . .
C83 C 0.5492(3) 0.1728(3) 0.9855(3) 0.0696(15) Uani 1 1 d . . . . .
H83 H 0.510913 0.154230 1.016084 0.083 Uiso 1 1 calc R U . . .
C84 C 0.5926(3) 0.2195(2) 1.0144(2) 0.0477(11) Uani 1 1 d . . . . .
C85 C 0.9306(2) 0.55993(18) 0.3758(2) 0.0278(8) Uani 1 1 d . . . . .
C86 C 0.9348(2) 0.58206(18) 0.29648(19) 0.0259(8) Uani 1 1 d . . . . .
C87 C 1.0063(2) 0.5670(2) 0.2514(2) 0.0328(9) Uani 1 1 d . . . . .
H87 H 1.052605 0.542054 0.270880 0.039 Uiso 1 1 calc R U . . .
C88 C 1.0096(2) 0.5886(2) 0.1778(2) 0.0392(10) Uani 1 1 d . . . . .
H88 H 1.057924 0.578793 0.148050 0.047 Uiso 1 1 calc R U . . .
C89 C 0.9415(2) 0.6244(2) 0.1487(2) 0.0336(9) Uani 1 1 d . . . . .
C90 C 0.8694(2) 0.6400(2) 0.1924(2) 0.0409(10) Uani 1 1 d . . . . .
H90 H 0.823453 0.664978 0.172550 0.049 Uiso 1 1 calc R U . . .
C91 C 0.8662(2) 0.6183(2) 0.2659(2) 0.0362(9) Uani 1 1 d . . . . .
H91 H 0.817648 0.628023 0.295248 0.043 Uiso 1 1 calc R U . . .
C92 C 0.9281(2) 0.6366(2) -0.0401(2) 0.0433(10) Uani 1 1 d . . . . .
C93 C 0.8982(2) 0.6170(2) -0.1076(2) 0.0435(10) Uani 1 1 d . . . . .
C94 C 0.9254(3) 0.6422(2) -0.1762(2) 0.0538(12) Uani 1 1 d . . . . .
H94 H 0.966761 0.667679 -0.179716 0.065 Uiso 1 1 calc R U . . .
C95 C 0.8926(3) 0.6305(3) -0.2401(3) 0.0624(13) Uani 1 1 d . . . . .
H95 H 0.912585 0.646463 -0.286001 0.075 Uiso 1 1 calc R U . . .
C96 C 0.8304(3) 0.5952(3) -0.2335(3) 0.0646(14) Uani 1 1 d . . . . .
H96 H 0.806755 0.588750 -0.275562 0.078 Uiso 1 1 calc R U . . .
C97 C 0.8016(3) 0.5688(2) -0.1668(3) 0.0606(14) Uani 1 1 d . . . . .
H97 H 0.759556 0.544185 -0.164072 0.073 Uiso 1 1 calc R U . . .
C98 C 0.8357(3) 0.5791(2) -0.1028(3) 0.0541(13) Uani 1 1 d . . . . .
C99 C 0.9832(2) 0.6934(2) 0.0314(2) 0.0343(9) Uani 1 1 d . . . . .
C100 C 1.0262(2) 0.7469(2) 0.0579(2) 0.0320(9) Uani 1 1 d . . . . .
C101 C 1.0107(2) 0.7759(2) 0.1296(2) 0.0400(10) Uani 1 1 d . . . . .
H101 H 0.972158 0.760934 0.162878 0.048 Uiso 1 1 calc R U . . .
C102 C 1.0523(3) 0.8265(2) 0.1509(2) 0.0498(11) Uani 1 1 d . . . . .
H102 H 1.041928 0.845916 0.198465 0.060 Uiso 1 1 calc R U . . .
C103 C 1.1100(3) 0.8484(3) 0.1007(3) 0.0603(13) Uani 1 1 d . . . . .
H103 H 1.139486 0.880976 0.115920 0.072 Uiso 1 1 calc R U . . .
C104 C 1.1242(3) 0.8232(3) 0.0302(3) 0.0546(12) Uani 1 1 d . . . . .
H104 H 1.162463 0.839135 -0.002777 0.065 Uiso 1 1 calc R U . . .
C105 C 1.0809(2) 0.7734(2) 0.0074(2) 0.0412(10) Uani 1 1 d . . . . .
C106 C 0.9858(2) 0.35811(18) 0.45093(19) 0.0275(8) Uani 1 1 d . . . . .
C107 C 0.9873(2) 0.28037(18) 0.42503(19) 0.0260(8) Uani 1 1 d . . . . .
C108 C 1.0565(2) 0.2262(2) 0.4217(2) 0.0373(10) Uani 1 1 d . . . . .
H108 H 1.102456 0.238734 0.434478 0.045 Uiso 1 1 calc R U . . .
C109 C 1.0598(2) 0.1537(2) 0.3998(2) 0.0401(10) Uani 1 1 d . . . . .
H109 H 1.106701 0.116912 0.399876 0.048 Uiso 1 1 calc R U . . .
C110 C 0.9925(2) 0.13640(19) 0.3779(2) 0.0309(8) Uani 1 1 d . . . . .
C111 C 0.9224(2) 0.1892(2) 0.3801(2) 0.0395(10) Uani 1 1 d . . . . .
H111 H 0.877385 0.176728 0.365087 0.047 Uiso 1 1 calc R U . . .
C112 C 0.9189(2) 0.26106(19) 0.4049(2) 0.0360(9) Uani 1 1 d . . . . .
H112 H 0.870958 0.296653 0.408182 0.043 Uiso 1 1 calc R U . . .
C113 C 0.9775(2) -0.0505(2) 0.3627(2) 0.0339(9) Uani 1 1 d . . . . .
C114 C 0.9417(2) -0.11466(19) 0.3843(2) 0.0332(9) Uani 1 1 d . . . . .
C115 C 0.9802(3) -0.1876(2) 0.3614(2) 0.0449(10) Uani 1 1 d . . . . .
H115 H 1.030676 -0.195476 0.335521 0.054 Uiso 1 1 calc R U . . .
C116 C 0.9443(3) -0.2480(2) 0.3767(3) 0.0572(13) Uani 1 1 d . . . . .
H116 H 0.971187 -0.296422 0.362349 0.069 Uiso 1 1 calc R U . . .
C117 C 0.8684(3) -0.2364(2) 0.4135(3) 0.0559(13) Uani 1 1 d . . . . .
H117 H 0.843468 -0.276743 0.422566 0.067 Uiso 1 1 calc R U . . .
C118 C 0.8299(3) -0.1651(2) 0.4366(2) 0.0459(11) Uani 1 1 d . . . . .
H118 H 0.778788 -0.157535 0.461308 0.055 Uiso 1 1 calc R U . . .
C119 C 0.8662(2) -0.1044(2) 0.4235(2) 0.0373(9) Uani 1 1 d . . . . .
C120 C 1.0508(2) 0.0173(2) 0.3044(2) 0.0343(9) Uani 1 1 d . . . . .
C121 C 1.1098(2) 0.0425(2) 0.2517(2) 0.0361(9) Uani 1 1 d . . . . .
C122 C 1.1005(3) 0.1170(2) 0.2264(2) 0.0477(11) Uani 1 1 d . . . . .
H122 H 1.054911 0.152471 0.243077 0.057 Uiso 1 1 calc R U . . .
C123 C 1.1577(3) 0.1389(3) 0.1769(2) 0.0609(13) Uani 1 1 d . . . . .
H123 H 1.150820 0.188708 0.160030 0.073 Uiso 1 1 calc R U . . .
C124 C 1.2257(3) 0.0859(3) 0.1526(3) 0.0672(14) Uani 1 1 d . . . . .
H124 H 1.265590 0.100830 0.120994 0.081 Uiso 1 1 calc R U . . .
C125 C 1.2348(3) 0.0119(3) 0.1745(2) 0.0572(12) Uani 1 1 d . . . . .
H125 H 1.280182 -0.023207 0.156545 0.069 Uiso 1 1 calc R U . . .
C126 C 1.1775(2) -0.0112(2) 0.2228(2) 0.0408(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 4.1308(3) 2_666 ?
Ce1 O1 2.476(2) 2_666 ?
Ce1 O2 2.414(2) . ?
Ce1 O5 2.435(2) 2_666 ?
Ce1 O6 2.400(2) . ?
Ce1 O9 2.436(2) . ?
Ce1 O13 2.384(2) . ?
Ce1 O25 2.688(3) . ?
Ce2 Ce2 4.0219(4) 2_766 ?
Ce2 O10 2.343(2) . ?
Ce2 O14 2.397(2) . ?
Ce2 O17 2.470(2) . ?
Ce2 O18 2.929(2) . ?
Ce2 O18 2.443(2) 2_766 ?
Ce2 O21 2.423(2) . ?
Ce2 O22 2.421(2) 2_766 ?
Ce2 O25 2.808(2) . ?
O1 C1 1.260(3) . ?
O2 C1 1.265(4) . ?
O3 H3 0.8200 . ?
O3 C14 1.361(4) . ?
O4 H4 0.8200 . ?
O4 C21 1.354(4) . ?
O5 C22 1.266(4) . ?
O6 C22 1.261(4) . ?
O7 H7 0.8200 . ?
O7 C35 1.363(5) . ?
O8 H8 0.8200 . ?
O8 C42 1.357(4) . ?
O9 C43 1.262(3) . ?
O10 C43 1.252(4) . ?
O11 H11 0.8200 . ?
O11 C56 1.357(4) . ?
O12 H12 0.8200 . ?
O12 C63 1.358(5) . ?
O13 C64 1.255(4) . ?
O14 C64 1.266(4) . ?
O15 H15 0.8200 . ?
O15 C77 1.356(5) . ?
O16 H16 0.8200 . ?
O16 C84 1.351(5) . ?
O17 C85 1.267(4) . ?
O18 C85 1.268(4) . ?
O19 H19 0.8200 . ?
O19 C98 1.345(5) . ?
O20 H20 0.8200 . ?
O20 C105 1.360(4) . ?
O21 C106 1.263(4) . ?
O22 C106 1.265(4) . ?
O23 H23 0.8200 . ?
O23 C119 1.359(4) . ?
O24 H24 0.8200 . ?
O24 C126 1.356(4) . ?
O25 H25A 0.83(5) . ?
O25 H25B 0.79(4) . ?
N1 N2 1.378(4) . ?
N1 C5 1.437(4) . ?
N1 C15 1.356(4) . ?
N2 C8 1.322(4) . ?
N3 C8 1.360(4) . ?
N3 C15 1.329(4) . ?
N4 N5 1.382(4) . ?
N4 C26 1.430(4) . ?
N4 C36 1.355(4) . ?
N5 C29 1.316(5) . ?
N6 C29 1.357(4) . ?
N6 C36 1.324(4) . ?
N7 N8 1.371(4) . ?
N7 C47 1.437(4) . ?
N7 C57 1.355(4) . ?
N8 C50 1.329(4) . ?
N9 C50 1.365(5) . ?
N9 C57 1.335(4) . ?
N10 N11 1.380(4) . ?
N10 C68 1.435(4) . ?
N10 C78 1.343(4) . ?
N11 C71 1.320(5) . ?
N12 C71 1.355(4) . ?
N12 C78 1.334(4) . ?
N13 N14 1.387(4) . ?
N13 C89 1.433(4) . ?
N13 C99 1.350(4) . ?
N14 C92 1.315(5) . ?
N15 C92 1.354(4) . ?
N15 C99 1.322(4) . ?
N16 N17 1.371(4) . ?
N16 C110 1.440(4) . ?
N16 C120 1.351(5) . ?
N17 C113 1.323(4) . ?
N18 C113 1.364(5) . ?
N18 C120 1.336(4) . ?
C1 C2 1.498(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.388(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.371(4) . ?
C5 C6 1.384(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.464(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.392(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 H11A 0.9300 . ?
C11 C12 1.381(6) . ?
C12 H12A 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(5) . ?
C15 C16 1.462(5) . ?
C16 C17 1.401(5) . ?
C16 C21 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19A 0.9300 . ?
C19 C20 1.364(6) . ?
C20 H20A 0.9300 . ?
C20 C21 1.392(5) . ?
C22 C23 1.488(4) . ?
C23 C24 1.384(4) . ?
C23 C28 1.393(5) . ?
C24 H24A 0.9300 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 C27 1.374(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.473(5) . ?
C30 C31 1.379(5) . ?
C30 C35 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C36 C37 1.465(5) . ?
C37 C38 1.386(5) . ?
C37 C42 1.398(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(5) . ?
C43 C44 1.502(4) . ?
C44 C45 1.387(4) . ?
C44 C49 1.371(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.366(5) . ?
C47 C48 1.374(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.457(5) . ?
C51 C52 1.392(5) . ?
C51 C56 1.402(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.385(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(5) . ?
C57 C58 1.453(5) . ?
C58 C59 1.406(5) . ?
C58 C63 1.393(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.366(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(6) . ?
C64 C65 1.489(4) . ?
C65 C66 1.387(4) . ?
C65 C70 1.384(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.375(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.389(5) . ?
C68 C69 1.361(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.391(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.474(5) . ?
C72 C73 1.374(5) . ?
C72 C77 1.395(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.384(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.378(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.348(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.392(5) . ?
C78 C79 1.465(5) . ?
C79 C80 1.391(5) . ?
C79 C84 1.394(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.373(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.375(6) . ?
C82 H82 0.9300 . ?
C82 C83 1.362(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.401(6) . ?
C85 C86 1.484(5) . ?
C86 C87 1.386(5) . ?
C86 C91 1.390(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.383(5) . ?
C88 H88 0.9300 . ?
C88 C89 1.368(5) . ?
C89 C90 1.382(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.380(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.471(5) . ?
C93 C94 1.383(6) . ?
C93 C98 1.397(5) . ?
C94 H94 0.9300 . ?
C94 C95 1.395(5) . ?
C95 H95 0.9300 . ?
C95 C96 1.362(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.372(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.401(5) . ?
C99 C100 1.471(5) . ?
C100 C101 1.400(5) . ?
C100 C105 1.397(5) . ?
C101 H101 0.9300 . ?
C101 C102 1.376(5) . ?
C102 H102 0.9300 . ?
C102 C103 1.390(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.357(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.395(5) . ?
C106 C107 1.497(4) . ?
C107 C108 1.370(5) . ?
C107 C112 1.396(4) . ?
C108 H108 0.9300 . ?
C108 C109 1.374(4) . ?
C109 H109 0.9300 . ?
C109 C110 1.376(4) . ?
C110 C111 1.367(5) . ?
C111 H111 0.9300 . ?
C111 C112 1.381(5) . ?
C112 H112 0.9300 . ?
C113 C114 1.457(5) . ?
C114 C115 1.397(5) . ?
C114 C119 1.395(5) . ?
C115 H115 0.9300 . ?
C115 C116 1.380(5) . ?
C116 H116 0.9300 . ?
C116 C117 1.382(6) . ?
C117 H117 0.9300 . ?
C117 C118 1.374(6) . ?
C118 H118 0.9300 . ?
C118 C119 1.386(5) . ?
C120 C121 1.459(5) . ?
C121 C122 1.393(5) . ?
C121 C126 1.411(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.379(6) . ?
C123 H123 0.9300 . ?
C123 C124 1.385(6) . ?
C124 H124 0.9300 . ?
C124 C125 1.366(6) . ?
C125 H125 0.9300 . ?
C125 C126 1.376(6) . ?

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 Ce1 Ce1 80.62(5) 2_666 2_666 ?
O1 Ce1 O25 66.17(8) 2_666 . ?
O2 Ce1 Ce1 48.04(5) . 2_666 ?
O2 Ce1 O1 128.66(7) . 2_666 ?
O2 Ce1 O5 82.69(8) . 2_666 ?
O2 Ce1 O9 83.14(8) . . ?
O2 Ce1 O25 146.85(9) . . ?
O5 Ce1 Ce1 71.19(5) 2_666 2_666 ?
O5 Ce1 O1 80.40(8) 2_666 2_666 ?
O5 Ce1 O9 87.80(8) 2_666 . ?
O5 Ce1 O25 70.16(8) 2_666 . ?
O6 Ce1 Ce1 60.86(6) . 2_666 ?
O6 Ce1 O1 81.84(8) . 2_666 ?
O6 Ce1 O2 73.71(8) . . ?
O6 Ce1 O5 130.85(8) . 2_666 ?
O6 Ce1 O9 129.75(9) . . ?
O6 Ce1 O25 138.90(9) . . ?
O9 Ce1 Ce1 127.84(5) . 2_666 ?
O9 Ce1 O1 143.47(8) . 2_666 ?
O9 Ce1 O25 77.31(8) . . ?
O13 Ce1 Ce1 140.58(5) . 2_666 ?
O13 Ce1 O1 87.53(8) . 2_666 ?
O13 Ce1 O2 129.97(8) . . ?
O13 Ce1 O5 143.48(8) . 2_666 ?
O13 Ce1 O6 80.37(8) . . ?
O13 Ce1 O9 81.70(8) . . ?
O13 Ce1 O25 73.42(8) . . ?
O25 Ce1 Ce1 132.18(5) . 2_666 ?
O10 Ce2 Ce2 144.10(6) . 2_766 ?
O10 Ce2 O14 79.44(9) . . ?
O10 Ce2 O17 84.10(9) . . ?
O10 Ce2 O18 122.41(8) . . ?
O10 Ce2 O18 133.71(8) . 2_766 ?
O10 Ce2 O21 139.07(8) . . ?
O10 Ce2 O22 81.33(8) . 2_766 ?
O10 Ce2 O25 72.08(8) . . ?
O14 Ce2 Ce2 129.45(5) . 2_766 ?
O14 Ce2 O17 137.42(7) . . ?
O14 Ce2 O18 87.13(8) . 2_766 ?
O14 Ce2 O18 156.11(7) . . ?
O14 Ce2 O21 85.88(8) . . ?
O14 Ce2 O22 128.87(8) . 2_766 ?
O14 Ce2 O25 75.28(8) . . ?
O17 Ce2 Ce2 84.31(6) . 2_766 ?
O17 Ce2 O18 47.20(7) . . ?
O17 Ce2 O25 62.30(8) . . ?
O18 Ce2 Ce2 37.11(4) . 2_766 ?
O18 Ce2 Ce2 46.35(6) 2_766 2_766 ?
O18 Ce2 O17 130.66(8) 2_766 . ?
O18 Ce2 O18 83.46(7) 2_766 . ?
O18 Ce2 O25 145.86(8) 2_766 . ?
O21 Ce2 Ce2 71.83(6) . 2_766 ?
O21 Ce2 O17 81.41(8) . . ?
O21 Ce2 O18 82.71(8) . 2_766 ?
O21 Ce2 O18 71.20(7) . . ?
O21 Ce2 O25 67.27(8) . . ?
O22 Ce2 Ce2 64.08(6) 2_766 2_766 ?
O22 Ce2 O17 86.22(8) 2_766 . ?
O22 Ce2 O18 68.86(8) 2_766 . ?
O22 Ce2 O18 73.30(7) 2_766 2_766 ?
O22 Ce2 O21 135.12(8) 2_766 . ?
O22 Ce2 O25 140.06(9) 2_766 . ?
O25 Ce2 Ce2 129.84(5) . 2_766 ?
O25 Ce2 O18 100.92(7) . . ?
C1 O1 Ce1 111.2(2) . 2_666 ?
C1 O2 Ce1 177.0(2) . . ?
C14 O3 H3 109.5 . . ?
C21 O4 H4 109.5 . . ?
C22 O5 Ce1 130.0(2) . 2_666 ?
C22 O6 Ce1 149.1(2) . . ?
C35 O7 H7 109.5 . . ?
C42 O8 H8 109.5 . . ?
C43 O9 Ce1 137.9(2) . . ?
C43 O10 Ce2 157.9(2) . . ?
C56 O11 H11 109.5 . . ?
C63 O12 H12 109.5 . . ?
C64 O13 Ce1 158.3(2) . . ?
C64 O14 Ce2 139.9(2) . . ?
C77 O15 H15 109.5 . . ?
C84 O16 H16 109.5 . . ?
C85 O17 Ce2 107.1(2) . . ?
Ce2 O18 Ce2 96.54(7) 2_766 . ?
C85 O18 Ce2 177.7(2) . 2_766 ?
C85 O18 Ce2 85.0(2) . . ?
C98 O19 H19 109.5 . . ?
C105 O20 H20 109.5 . . ?
C106 O21 Ce2 131.4(2) . . ?
C106 O22 Ce2 145.6(2) . 2_766 ?
C119 O23 H23 109.5 . . ?
C126 O24 H24 109.5 . . ?
Ce1 O25 Ce2 124.50(10) . . ?
Ce1 O25 H25A 102(4) . . ?
Ce1 O25 H25B 106(3) . . ?
Ce2 O25 H25A 98(3) . . ?
Ce2 O25 H25B 109(3) . . ?
H25A O25 H25B 119(5) . . ?
N2 N1 C5 117.8(3) . . ?
C15 N1 N2 109.1(3) . . ?
C15 N1 C5 132.8(3) . . ?
C8 N2 N1 103.5(3) . . ?
C15 N3 C8 104.8(3) . . ?
N5 N4 C26 117.8(3) . . ?
C36 N4 N5 108.9(3) . . ?
C36 N4 C26 133.3(3) . . ?
C29 N5 N4 103.3(3) . . ?
C36 N6 C29 104.7(3) . . ?
N8 N7 C47 119.4(3) . . ?
C57 N7 N8 109.8(3) . . ?
C57 N7 C47 130.4(3) . . ?
C50 N8 N7 103.3(3) . . ?
C57 N9 C50 104.6(3) . . ?
N11 N10 C68 118.4(3) . . ?
C78 N10 N11 109.1(3) . . ?
C78 N10 C68 132.2(3) . . ?
C71 N11 N10 103.4(3) . . ?
C78 N12 C71 104.5(3) . . ?
N14 N13 C89 118.2(3) . . ?
C99 N13 N14 108.5(3) . . ?
C99 N13 C89 133.0(3) . . ?
C92 N14 N13 103.1(3) . . ?
C99 N15 C92 104.4(3) . . ?
N17 N16 C110 119.4(3) . . ?
C120 N16 N17 109.4(3) . . ?
C120 N16 C110 130.3(3) . . ?
C113 N17 N16 103.6(3) . . ?
C120 N18 C113 104.3(3) . . ?
O1 C1 O2 122.2(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C7 118.9(3) . . ?
C7 C2 C1 120.3(3) . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 N1 119.5(3) . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 N1 119.5(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7A 119.5 . . ?
N2 C8 N3 113.5(3) . . ?
N2 C8 C9 122.1(3) . . ?
N3 C8 C9 124.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 120.9(3) . . ?
C14 C9 C10 118.4(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
O3 C14 C9 122.9(3) . . ?
O3 C14 C13 116.6(3) . . ?
C9 C14 C13 120.5(3) . . ?
N1 C15 C16 127.4(3) . . ?
N3 C15 N1 109.2(3) . . ?
N3 C15 C16 123.3(3) . . ?
C17 C16 C15 123.0(4) . . ?
C21 C16 C15 119.1(3) . . ?
C21 C16 C17 117.9(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 H20A 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20A 119.7 . . ?
O4 C21 C16 123.4(4) . . ?
O4 C21 C20 116.3(4) . . ?
C20 C21 C16 120.3(4) . . ?
O5 C22 C23 119.1(3) . . ?
O6 C22 O5 123.7(3) . . ?
O6 C22 C23 117.1(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 C22 121.7(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 N4 118.1(3) . . ?
C27 C26 N4 121.1(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
N5 C29 N6 113.9(3) . . ?
N5 C29 C30 122.7(3) . . ?
N6 C29 C30 123.4(3) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 C35 118.7(4) . . ?
C35 C30 C29 120.4(4) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
O7 C35 C30 122.9(3) . . ?
O7 C35 C34 116.6(4) . . ?
C30 C35 C34 120.5(4) . . ?
N4 C36 C37 127.4(3) . . ?
N6 C36 N4 109.3(3) . . ?
N6 C36 C37 123.3(3) . . ?
C38 C37 C36 123.4(3) . . ?
C38 C37 C42 118.6(3) . . ?
C42 C37 C36 117.9(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
O8 C42 C37 123.3(3) . . ?
O8 C42 C41 116.1(4) . . ?
C41 C42 C37 120.5(4) . . ?
O9 C43 C44 118.8(3) . . ?
O10 C43 O9 124.1(3) . . ?
O10 C43 C44 117.2(3) . . ?
C45 C44 C43 119.7(3) . . ?
C49 C44 C43 120.8(3) . . ?
C49 C44 C45 119.5(3) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 N7 119.5(3) . . ?
C46 C47 C48 121.2(3) . . ?
C48 C47 N7 119.3(3) . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C44 C49 C48 120.5(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
N8 C50 N9 113.4(3) . . ?
N8 C50 C51 122.5(3) . . ?
N9 C50 C51 124.0(3) . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 C56 118.5(3) . . ?
C56 C51 C50 121.2(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
O11 C56 C51 122.9(3) . . ?
O11 C56 C55 116.8(4) . . ?
C55 C56 C51 120.3(4) . . ?
N7 C57 C58 127.5(3) . . ?
N9 C57 N7 108.9(3) . . ?
N9 C57 C58 123.6(3) . . ?
C59 C58 C57 122.5(4) . . ?
C63 C58 C57 120.0(3) . . ?
C63 C58 C59 117.5(4) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(4) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(5) . . ?
C63 C62 H62 119.7 . . ?
O12 C63 C58 122.5(4) . . ?
O12 C63 C62 116.8(4) . . ?
C62 C63 C58 120.7(4) . . ?
O13 C64 O14 123.8(3) . . ?
O13 C64 C65 118.7(3) . . ?
O14 C64 C65 117.5(3) . . ?
C66 C65 C64 120.9(3) . . ?
C70 C65 C64 120.3(3) . . ?
C70 C65 C66 118.8(3) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(3) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 N10 118.2(3) . . ?
C69 C68 N10 120.7(4) . . ?
C69 C68 C67 121.1(3) . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.5(4) . . ?
C70 C69 H69 120.3 . . ?
C65 C70 C69 120.5(3) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
N11 C71 N12 113.6(3) . . ?
N11 C71 C72 122.4(3) . . ?
N12 C71 C72 123.9(3) . . ?
C73 C72 C71 121.4(4) . . ?
C73 C72 C77 118.5(4) . . ?
C77 C72 C71 120.0(4) . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C74 121.3(4) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.1(4) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(4) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(4) . . ?
C77 C76 H76 119.8 . . ?
O15 C77 C72 123.4(4) . . ?
O15 C77 C76 116.8(4) . . ?
C76 C77 C72 119.8(4) . . ?
N10 C78 C79 126.9(3) . . ?
N12 C78 N10 109.4(3) . . ?
N12 C78 C79 123.7(3) . . ?
C80 C79 C78 123.7(3) . . ?
C80 C79 C84 118.4(3) . . ?
C84 C79 C78 117.9(3) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.3(4) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(4) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.9(4) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0(4) . . ?
C84 C83 H83 120.0 . . ?
O16 C84 C79 122.9(3) . . ?
O16 C84 C83 117.4(4) . . ?
C79 C84 C83 119.7(4) . . ?
O17 C85 O18 120.6(3) . . ?
O17 C85 C86 118.3(3) . . ?
O18 C85 C86 121.1(3) . . ?
C87 C86 C85 121.1(3) . . ?
C87 C86 C91 118.7(3) . . ?
C91 C86 C85 120.2(3) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.6(3) . . ?
C88 C87 H87 119.7 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 N13 120.0(4) . . ?
C88 C89 C90 120.6(4) . . ?
C90 C89 N13 119.4(3) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 C89 119.5(3) . . ?
C91 C90 H90 120.3 . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.8(4) . . ?
C90 C91 H91 119.6 . . ?
N14 C92 N15 114.1(3) . . ?
N14 C92 C93 122.6(4) . . ?
N15 C92 C93 123.1(4) . . ?
C94 C93 C92 120.8(4) . . ?
C94 C93 C98 118.6(4) . . ?
C98 C93 C92 120.3(4) . . ?
C93 C94 H94 119.1 . . ?
C93 C94 C95 121.9(4) . . ?
C95 C94 H94 119.1 . . ?
C94 C95 H95 120.9 . . ?
C96 C95 C94 118.3(5) . . ?
C96 C95 H95 120.9 . . ?
C95 C96 H96 119.0 . . ?
C95 C96 C97 122.0(4) . . ?
C97 C96 H96 119.0 . . ?
C96 C97 H97 120.2 . . ?
C96 C97 C98 119.7(5) . . ?
C98 C97 H97 120.2 . . ?
O19 C98 C93 122.7(4) . . ?
O19 C98 C97 117.7(4) . . ?
C93 C98 C97 119.6(4) . . ?
N13 C99 C100 127.6(3) . . ?
N15 C99 N13 109.8(3) . . ?
N15 C99 C100 122.6(3) . . ?
C101 C100 C99 122.9(3) . . ?
C105 C100 C99 117.9(3) . . ?
C105 C100 C101 119.0(3) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.3(4) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 H102 120.3 . . ?
C101 C102 C103 119.4(4) . . ?
C103 C102 H102 120.3 . . ?
C102 C103 H103 119.2 . . ?
C104 C103 C102 121.6(4) . . ?
C104 C103 H103 119.2 . . ?
C103 C104 H104 120.2 . . ?
C103 C104 C105 119.5(4) . . ?
C105 C104 H104 120.2 . . ?
O20 C105 C100 123.4(3) . . ?
O20 C105 C104 116.6(4) . . ?
C104 C105 C100 120.1(4) . . ?
O21 C106 O22 124.5(3) . . ?
O21 C106 C107 117.8(3) . . ?
O22 C106 C107 117.7(3) . . ?
C108 C107 C106 119.8(3) . . ?
C108 C107 C112 118.7(3) . . ?
C112 C107 C106 121.5(3) . . ?
C107 C108 H108 119.2 . . ?
C107 C108 C109 121.6(3) . . ?
C109 C108 H108 119.2 . . ?
C108 C109 H109 120.6 . . ?
C108 C109 C110 118.8(3) . . ?
C110 C109 H109 120.6 . . ?
C109 C110 N16 118.6(3) . . ?
C111 C110 N16 120.3(3) . . ?
C111 C110 C109 121.1(3) . . ?
C110 C111 H111 120.2 . . ?
C110 C111 C112 119.6(3) . . ?
C112 C111 H111 120.2 . . ?
C107 C112 H112 120.0 . . ?
C111 C112 C107 120.1(3) . . ?
C111 C112 H112 120.0 . . ?
N17 C113 N18 113.5(3) . . ?
N17 C113 C114 122.6(4) . . ?
N18 C113 C114 123.9(3) . . ?
C115 C114 C113 120.4(4) . . ?
C119 C114 C113 121.1(3) . . ?
C119 C114 C115 118.4(4) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 C114 121.0(4) . . ?
C116 C115 H115 119.5 . . ?
C115 C116 H116 120.1 . . ?
C115 C116 C117 119.9(4) . . ?
C117 C116 H116 120.1 . . ?
C116 C117 H117 120.1 . . ?
C118 C117 C116 119.9(4) . . ?
C118 C117 H117 120.1 . . ?
C117 C118 H118 119.6 . . ?
C117 C118 C119 120.8(4) . . ?
C119 C118 H118 119.6 . . ?
O23 C119 C114 123.2(3) . . ?
O23 C119 C118 116.7(4) . . ?
C118 C119 C114 120.0(4) . . ?
N16 C120 C121 126.5(3) . . ?
N18 C120 N16 109.2(3) . . ?
N18 C120 C121 124.2(3) . . ?
C122 C121 C120 122.6(4) . . ?
C122 C121 C126 118.5(4) . . ?
C126 C121 C120 118.9(3) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.0(4) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 120.4 . . ?
C122 C123 C124 119.2(4) . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 119.6 . . ?
C125 C124 C123 120.9(4) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.6(4) . . ?
C126 C125 H125 119.7 . . ?
O24 C126 C121 123.0(4) . . ?
O24 C126 C125 117.2(4) . . ?
C125 C126 C121 119.7(4) . . ?

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
Ce1 O1 C1 O2 -3.9(4) 2_666 . . . ?
Ce1 O1 C1 C2 176.1(2) 2_666 . . . ?
Ce1 O5 C22 O6 6.7(5) 2_666 . . . ?
Ce1 O5 C22 C23 -171.8(2) 2_666 . . . ?
Ce1 O6 C22 O5 26.7(7) . . . . ?
Ce1 O6 C22 C23 -154.7(3) . . . . ?
Ce1 O9 C43 O10 14.0(6) . . . . ?
Ce1 O9 C43 C44 -164.4(2) . . . . ?
Ce1 O13 C64 O14 14.7(8) . . . . ?
Ce1 O13 C64 C65 -164.8(4) . . . . ?
Ce2 O10 C43 O9 46.1(8) . . . . ?
Ce2 O10 C43 C44 -135.5(5) . . . . ?
Ce2 O14 C64 O13 29.1(5) . . . . ?
Ce2 O14 C64 C65 -151.5(2) . . . . ?
Ce2 O17 C85 O18 -4.0(4) . . . . ?
Ce2 O17 C85 C86 177.0(2) . . . . ?
Ce2 O18 C85 O17 3.2(3) . . . . ?
Ce2 O18 C85 C86 -177.8(3) . . . . ?
Ce2 O21 C106 O22 -12.8(5) . . . . ?
Ce2 O21 C106 C107 167.9(2) . . . . ?
Ce2 O22 C106 O21 -9.1(6) 2_766 . . . ?
Ce2 O22 C106 C107 170.2(3) 2_766 . . . ?
O1 C1 C2 C3 173.3(3) . . . . ?
O1 C1 C2 C7 -7.0(5) . . . . ?
O2 C1 C2 C3 -6.7(5) . . . . ?
O2 C1 C2 C7 173.0(3) . . . . ?
O5 C22 C23 C24 157.9(3) . . . . ?
O5 C22 C23 C28 -24.4(5) . . . . ?
O6 C22 C23 C24 -20.8(5) . . . . ?
O6 C22 C23 C28 156.9(3) . . . . ?
O9 C43 C44 C45 155.6(3) . . . . ?
O9 C43 C44 C49 -25.6(5) . . . . ?
O10 C43 C44 C45 -22.8(5) . . . . ?
O10 C43 C44 C49 155.9(3) . . . . ?
O13 C64 C65 C66 160.3(3) . . . . ?
O13 C64 C65 C70 -20.2(5) . . . . ?
O14 C64 C65 C66 -19.1(5) . . . . ?
O14 C64 C65 C70 160.3(3) . . . . ?
O17 C85 C86 C87 -173.1(3) . . . . ?
O17 C85 C86 C91 6.7(5) . . . . ?
O18 C85 C86 C87 8.0(5) . . . . ?
O18 C85 C86 C91 -172.3(3) . . . . ?
O21 C106 C107 C108 -161.1(3) . . . . ?
O21 C106 C107 C112 18.0(5) . . . . ?
O22 C106 C107 C108 19.5(5) . . . . ?
O22 C106 C107 C112 -161.4(3) . . . . ?
N1 N2 C8 N3 0.5(4) . . . . ?
N1 N2 C8 C9 177.4(3) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
N1 C15 C16 C17 15.1(6) . . . . ?
N1 C15 C16 C21 -168.0(3) . . . . ?
N2 N1 C5 C4 62.6(4) . . . . ?
N2 N1 C5 C6 -115.5(4) . . . . ?
N2 N1 C15 N3 0.9(4) . . . . ?
N2 N1 C15 C16 -175.4(3) . . . . ?
N2 C8 C9 C10 170.8(3) . . . . ?
N2 C8 C9 C14 -12.6(5) . . . . ?
N3 C8 C9 C10 -12.7(5) . . . . ?
N3 C8 C9 C14 163.9(3) . . . . ?
N3 C15 C16 C17 -160.7(4) . . . . ?
N3 C15 C16 C21 16.2(5) . . . . ?
N4 N5 C29 N6 0.8(4) . . . . ?
N4 N5 C29 C30 178.8(3) . . . . ?
N4 C26 C27 C28 177.8(3) . . . . ?
N4 C36 C37 C38 21.4(6) . . . . ?
N4 C36 C37 C42 -160.8(4) . . . . ?
N5 N4 C26 C25 60.1(5) . . . . ?
N5 N4 C26 C27 -117.5(4) . . . . ?
N5 N4 C36 N6 1.8(4) . . . . ?
N5 N4 C36 C37 -176.8(4) . . . . ?
N5 C29 C30 C31 178.9(4) . . . . ?
N5 C29 C30 C35 -5.8(6) . . . . ?
N6 C29 C30 C31 -3.3(6) . . . . ?
N6 C29 C30 C35 172.0(4) . . . . ?
N6 C36 C37 C38 -157.0(4) . . . . ?
N6 C36 C37 C42 20.8(6) . . . . ?
N7 N8 C50 N9 0.6(4) . . . . ?
N7 N8 C50 C51 177.9(3) . . . . ?
N7 C47 C48 C49 -176.4(3) . . . . ?
N7 C57 C58 C59 14.0(6) . . . . ?
N7 C57 C58 C63 -166.4(4) . . . . ?
N8 N7 C47 C46 80.9(4) . . . . ?
N8 N7 C47 C48 -99.8(4) . . . . ?
N8 N7 C57 N9 0.1(4) . . . . ?
N8 N7 C57 C58 -179.0(3) . . . . ?
N8 C50 C51 C52 172.8(3) . . . . ?
N8 C50 C51 C56 -10.0(5) . . . . ?
N9 C50 C51 C52 -10.3(5) . . . . ?
N9 C50 C51 C56 166.9(3) . . . . ?
N9 C57 C58 C59 -165.0(4) . . . . ?
N9 C57 C58 C63 14.6(5) . . . . ?
N10 N11 C71 N12 0.2(4) . . . . ?
N10 N11 C71 C72 177.1(3) . . . . ?
N10 C68 C69 C70 179.5(3) . . . . ?
N10 C78 C79 C80 21.6(6) . . . . ?
N10 C78 C79 C84 -160.2(4) . . . . ?
N11 N10 C68 C67 78.5(5) . . . . ?
N11 N10 C68 C69 -102.2(4) . . . . ?
N11 N10 C78 N12 0.8(4) . . . . ?
N11 N10 C78 C79 -178.7(4) . . . . ?
N11 C71 C72 C73 172.7(4) . . . . ?
N11 C71 C72 C77 -9.9(6) . . . . ?
N12 C71 C72 C73 -10.7(6) . . . . ?
N12 C71 C72 C77 166.7(4) . . . . ?
N12 C78 C79 C80 -157.7(4) . . . . ?
N12 C78 C79 C84 20.5(6) . . . . ?
N13 N14 C92 N15 -0.3(5) . . . . ?
N13 N14 C92 C93 -176.2(4) . . . . ?
N13 C89 C90 C91 179.3(3) . . . . ?
N13 C99 C100 C101 -23.2(6) . . . . ?
N13 C99 C100 C105 161.3(4) . . . . ?
N14 N13 C89 C88 112.4(4) . . . . ?
N14 N13 C89 C90 -67.8(5) . . . . ?
N14 N13 C99 N15 -1.5(4) . . . . ?
N14 N13 C99 C100 175.9(4) . . . . ?
N14 C92 C93 C94 -175.4(4) . . . . ?
N14 C92 C93 C98 11.3(6) . . . . ?
N15 C92 C93 C94 9.1(6) . . . . ?
N15 C92 C93 C98 -164.2(4) . . . . ?
N15 C99 C100 C101 153.9(4) . . . . ?
N15 C99 C100 C105 -21.6(5) . . . . ?
N16 N17 C113 N18 -0.4(4) . . . . ?
N16 N17 C113 C114 -177.2(3) . . . . ?
N16 C110 C111 C112 179.1(3) . . . . ?
N16 C120 C121 C122 -23.7(6) . . . . ?
N16 C120 C121 C126 158.8(4) . . . . ?
N17 N16 C110 C109 119.6(4) . . . . ?
N17 N16 C110 C111 -59.6(5) . . . . ?
N17 N16 C120 N18 -1.5(4) . . . . ?
N17 N16 C120 C121 176.5(3) . . . . ?
N17 C113 C114 C115 -171.3(3) . . . . ?
N17 C113 C114 C119 13.4(5) . . . . ?
N18 C113 C114 C115 12.3(5) . . . . ?
N18 C113 C114 C119 -163.1(3) . . . . ?
N18 C120 C121 C122 154.1(4) . . . . ?
N18 C120 C121 C126 -23.4(5) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C3 C4 C5 N1 -178.4(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 N1 N2 C8 173.1(3) . . . . ?
C5 N1 C15 N3 -171.8(3) . . . . ?
C5 N1 C15 C16 11.9(6) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C8 N3 C15 N1 -0.5(4) . . . . ?
C8 N3 C15 C16 175.9(3) . . . . ?
C8 C9 C10 C11 175.3(3) . . . . ?
C8 C9 C14 O3 5.5(5) . . . . ?
C8 C9 C14 C13 -174.0(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C9 C14 O3 -177.8(3) . . . . ?
C10 C9 C14 C13 2.7(5) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 O3 178.6(3) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
C15 N1 N2 C8 -0.9(4) . . . . ?
C15 N1 C5 C4 -125.3(4) . . . . ?
C15 N1 C5 C6 56.7(5) . . . . ?
C15 N3 C8 N2 0.0(4) . . . . ?
C15 N3 C8 C9 -176.8(3) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
C15 C16 C21 O4 -0.4(5) . . . . ?
C15 C16 C21 C20 179.7(3) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C16 C21 O4 176.7(3) . . . . ?
C17 C16 C21 C20 -3.2(6) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 O4 -178.0(4) . . . . ?
C19 C20 C21 C16 1.9(6) . . . . ?
C21 C16 C17 C18 2.3(6) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C22 C23 C28 C27 -177.2(3) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
C24 C23 C28 C27 0.5(5) . . . . ?
C24 C25 C26 N4 -176.2(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 N4 N5 C29 177.4(3) . . . . ?
C26 N4 C36 N6 -176.9(4) . . . . ?
C26 N4 C36 C37 4.6(7) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C29 N6 C36 N4 -1.2(4) . . . . ?
C29 N6 C36 C37 177.4(4) . . . . ?
C29 C30 C31 C32 174.7(4) . . . . ?
C29 C30 C35 O7 4.9(6) . . . . ?
C29 C30 C35 C34 -174.9(4) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C30 C35 O7 -179.7(4) . . . . ?
C31 C30 C35 C34 0.4(6) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 O7 -179.7(4) . . . . ?
C33 C34 C35 C30 0.2(6) . . . . ?
C35 C30 C31 C32 -0.7(6) . . . . ?
C36 N4 N5 C29 -1.5(4) . . . . ?
C36 N4 C26 C25 -121.4(5) . . . . ?
C36 N4 C26 C27 61.0(6) . . . . ?
C36 N6 C29 N5 0.2(5) . . . . ?
C36 N6 C29 C30 -177.7(4) . . . . ?
C36 C37 C38 C39 -180.0(4) . . . . ?
C36 C37 C42 O8 -3.3(6) . . . . ?
C36 C37 C42 C41 178.5(4) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C38 C37 C42 O8 174.6(4) . . . . ?
C38 C37 C42 C41 -3.6(6) . . . . ?
C38 C39 C40 C41 -2.0(7) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 O8 -176.2(4) . . . . ?
C40 C41 C42 C37 2.2(7) . . . . ?
C42 C37 C38 C39 2.3(6) . . . . ?
C43 C44 C45 C46 -179.4(4) . . . . ?
C43 C44 C49 C48 -178.9(3) . . . . ?
C44 C45 C46 C47 -1.1(7) . . . . ?
C45 C44 C49 C48 -0.1(6) . . . . ?
C45 C46 C47 N7 178.1(4) . . . . ?
C45 C46 C47 C48 -1.3(6) . . . . ?
C46 C47 C48 C49 2.9(6) . . . . ?
C47 N7 N8 C50 173.1(3) . . . . ?
C47 N7 C57 N9 -172.4(3) . . . . ?
C47 N7 C57 C58 8.5(6) . . . . ?
C47 C48 C49 C44 -2.2(6) . . . . ?
C49 C44 C45 C46 1.8(6) . . . . ?
C50 N9 C57 N7 0.2(4) . . . . ?
C50 N9 C57 C58 179.4(3) . . . . ?
C50 C51 C52 C53 176.3(3) . . . . ?
C50 C51 C56 O11 4.0(5) . . . . ?
C50 C51 C56 C55 -174.1(3) . . . . ?
C51 C52 C53 C54 -1.6(6) . . . . ?
C52 C51 C56 O11 -178.7(3) . . . . ?
C52 C51 C56 C55 3.1(5) . . . . ?
C52 C53 C54 C55 1.9(6) . . . . ?
C53 C54 C55 C56 0.3(6) . . . . ?
C54 C55 C56 O11 178.9(3) . . . . ?
C54 C55 C56 C51 -2.8(5) . . . . ?
C56 C51 C52 C53 -0.9(5) . . . . ?
C57 N7 N8 C50 -0.5(4) . . . . ?
C57 N7 C47 C46 -107.2(5) . . . . ?
C57 N7 C47 C48 72.2(5) . . . . ?
C57 N9 C50 N8 -0.6(4) . . . . ?
C57 N9 C50 C51 -177.8(3) . . . . ?
C57 C58 C59 C60 -178.6(4) . . . . ?
C57 C58 C63 O12 -2.5(6) . . . . ?
C57 C58 C63 C62 178.8(3) . . . . ?
C58 C59 C60 C61 0.1(7) . . . . ?
C59 C58 C63 O12 177.1(4) . . . . ?
C59 C58 C63 C62 -1.6(6) . . . . ?
C59 C60 C61 C62 -2.3(8) . . . . ?
C60 C61 C62 C63 2.5(7) . . . . ?
C61 C62 C63 O12 -179.3(4) . . . . ?
C61 C62 C63 C58 -0.5(6) . . . . ?
C63 C58 C59 C60 1.8(6) . . . . ?
C64 C65 C66 C67 178.2(3) . . . . ?
C64 C65 C70 C69 -177.3(3) . . . . ?
C65 C66 C67 C68 -0.9(6) . . . . ?
C66 C65 C70 C69 2.2(5) . . . . ?
C66 C67 C68 N10 -178.6(3) . . . . ?
C66 C67 C68 C69 2.2(6) . . . . ?
C67 C68 C69 C70 -1.3(6) . . . . ?
C68 N10 N11 C71 174.2(3) . . . . ?
C68 N10 C78 N12 -173.0(4) . . . . ?
C68 N10 C78 C79 7.5(7) . . . . ?
C68 C69 C70 C65 -0.9(5) . . . . ?
C70 C65 C66 C67 -1.2(5) . . . . ?
C71 N12 C78 N10 -0.6(4) . . . . ?
C71 N12 C78 C79 178.8(4) . . . . ?
C71 C72 C73 C74 175.8(4) . . . . ?
C71 C72 C77 O15 4.1(6) . . . . ?
C71 C72 C77 C76 -175.2(4) . . . . ?
C72 C73 C74 C75 -0.2(7) . . . . ?
C73 C72 C77 O15 -178.4(4) . . . . ?
C73 C72 C77 C76 2.2(6) . . . . ?
C73 C74 C75 C76 1.4(7) . . . . ?
C74 C75 C76 C77 -0.8(7) . . . . ?
C75 C76 C77 O15 179.5(4) . . . . ?
C75 C76 C77 C72 -1.1(6) . . . . ?
C77 C72 C73 C74 -1.6(6) . . . . ?
C78 N10 N11 C71 -0.6(4) . . . . ?
C78 N10 C68 C67 -108.1(5) . . . . ?
C78 N10 C68 C69 71.1(6) . . . . ?
C78 N12 C71 N11 0.3(5) . . . . ?
C78 N12 C71 C72 -176.6(4) . . . . ?
C78 C79 C80 C81 -178.6(4) . . . . ?
C78 C79 C84 O16 -4.0(6) . . . . ?
C78 C79 C84 C83 177.0(4) . . . . ?
C79 C80 C81 C82 0.4(7) . . . . ?
C80 C79 C84 O16 174.4(4) . . . . ?
C80 C79 C84 C83 -4.7(6) . . . . ?
C80 C81 C82 C83 -2.5(7) . . . . ?
C81 C82 C83 C84 0.9(8) . . . . ?
C82 C83 C84 O16 -176.4(5) . . . . ?
C82 C83 C84 C79 2.7(7) . . . . ?
C84 C79 C80 C81 3.2(6) . . . . ?
C85 C86 C87 C88 -179.3(3) . . . . ?
C85 C86 C91 C90 179.2(3) . . . . ?
C86 C87 C88 C89 -0.8(5) . . . . ?
C87 C86 C91 C90 -1.1(5) . . . . ?
C87 C88 C89 N13 -179.5(3) . . . . ?
C87 C88 C89 C90 0.7(6) . . . . ?
C88 C89 C90 C91 -0.8(6) . . . . ?
C89 N13 N14 C92 -173.8(3) . . . . ?
C89 N13 C99 N15 172.4(4) . . . . ?
C89 N13 C99 C100 -10.2(7) . . . . ?
C89 C90 C91 C86 1.0(6) . . . . ?
C91 C86 C87 C88 1.0(5) . . . . ?
C92 N15 C99 N13 1.3(4) . . . . ?
C92 N15 C99 C100 -176.3(4) . . . . ?
C92 C93 C94 C95 -173.8(4) . . . . ?
C92 C93 C98 O19 -6.5(7) . . . . ?
C92 C93 C98 C97 172.4(4) . . . . ?
C93 C94 C95 C96 2.0(7) . . . . ?
C94 C93 C98 O19 -179.9(4) . . . . ?
C94 C93 C98 C97 -1.0(6) . . . . ?
C94 C95 C96 C97 -2.3(7) . . . . ?
C95 C96 C97 C98 1.0(7) . . . . ?
C96 C97 C98 O19 179.7(4) . . . . ?
C96 C97 C98 C93 0.7(7) . . . . ?
C98 C93 C94 C95 -0.3(7) . . . . ?
C99 N13 N14 C92 1.1(4) . . . . ?
C99 N13 C89 C88 -61.1(6) . . . . ?
C99 N13 C89 C90 118.8(5) . . . . ?
C99 N15 C92 N14 -0.6(5) . . . . ?
C99 N15 C92 C93 175.2(4) . . . . ?
C99 C100 C101 C102 -179.2(4) . . . . ?
C99 C100 C105 O20 0.8(6) . . . . ?
C99 C100 C105 C104 -178.9(4) . . . . ?
C100 C101 C102 C103 -0.2(6) . . . . ?
C101 C100 C105 O20 -175.0(4) . . . . ?
C101 C100 C105 C104 5.3(6) . . . . ?
C101 C102 C103 C104 2.6(7) . . . . ?
C102 C103 C104 C105 -1.0(7) . . . . ?
C103 C104 C105 O20 177.2(4) . . . . ?
C103 C104 C105 C100 -3.0(6) . . . . ?
C105 C100 C101 C102 -3.7(5) . . . . ?
C106 C107 C108 C109 178.5(4) . . . . ?
C106 C107 C112 C111 179.0(3) . . . . ?
C107 C108 C109 C110 2.8(6) . . . . ?
C108 C107 C112 C111 -1.9(6) . . . . ?
C108 C109 C110 N16 178.4(4) . . . . ?
C108 C109 C110 C111 -2.4(6) . . . . ?
C109 C110 C111 C112 -0.1(6) . . . . ?
C110 N16 N17 C113 -169.1(3) . . . . ?
C110 N16 C120 N18 167.4(3) . . . . ?
C110 N16 C120 C121 -14.6(6) . . . . ?
C110 C111 C112 C107 2.3(6) . . . . ?
C112 C107 C108 C109 -0.7(6) . . . . ?
C113 N18 C120 N16 1.2(4) . . . . ?
C113 N18 C120 C121 -176.9(3) . . . . ?
C113 C114 C115 C116 -175.1(3) . . . . ?
C113 C114 C119 O23 -5.5(5) . . . . ?
C113 C114 C119 C118 173.1(3) . . . . ?
C114 C115 C116 C117 1.7(6) . . . . ?
C115 C114 C119 O23 179.0(3) . . . . ?
C115 C114 C119 C118 -2.3(5) . . . . ?
C115 C116 C117 C118 -1.9(6) . . . . ?
C116 C117 C118 C119 0.0(6) . . . . ?
C117 C118 C119 O23 -179.1(4) . . . . ?
C117 C118 C119 C114 2.2(6) . . . . ?
C119 C114 C115 C116 0.4(5) . . . . ?
C120 N16 N17 C113 1.2(4) . . . . ?
C120 N16 C110 C109 -48.4(6) . . . . ?
C120 N16 C110 C111 132.4(4) . . . . ?
C120 N18 C113 N17 -0.4(4) . . . . ?
C120 N18 C113 C114 176.3(3) . . . . ?
C120 C121 C122 C123 179.5(4) . . . . ?
C120 C121 C126 O24 2.2(5) . . . . ?
C120 C121 C126 C125 -178.3(3) . . . . ?
C121 C122 C123 C124 -0.4(7) . . . . ?
C122 C121 C126 O24 -175.4(3) . . . . ?
C122 C121 C126 C125 4.1(6) . . . . ?
C122 C123 C124 C125 2.9(7) . . . . ?
C123 C124 C125 C126 -1.8(7) . . . . ?
C124 C125 C126 O24 177.7(4) . . . . ?
C124 C125 C126 C121 -1.8(6) . . . . ?
C126 C121 C122 C123 -3.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.583 0.000 0.000 333.6 0.0 ?
2 -0.064 0.258 0.218 11.3 0.0 ?
3 0.064 0.742 0.782 11.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_DFX-Eu
_database_code_depnum_ccdc_archive 'CCDC 2335116'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H86 Eu2 N18 O25'
_chemical_formula_sum            'C126 H86 Eu2 N18 O25'
_chemical_formula_weight         2556.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   17.1864(3)
_cell_length_b                   18.0738(4)
_cell_length_c                   18.1622(4)
_cell_angle_alpha                87.955(2)
_cell_angle_beta                 83.642(2)
_cell_angle_gamma                77.387(2)
_cell_volume                     5471.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9740
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  85.00   1.00  135.20    --   16.17   0.00  30.00  138
  2  ω    -53.00  35.00   1.00  135.20    --   16.17 -37.00-180.00   88
  3  ω     35.00  88.00   1.00  135.20    --   16.17 178.00 150.00   53
  4  ω    -77.00 -26.00   1.00  135.20    --  -16.48 137.00-102.09   51
  5  ω    -25.00  22.00   1.00  135.20    --  -16.48 -99.00  90.00   47
  6  ω    -25.00  22.00   1.00  135.20    --  -16.48 -99.00-150.00   47
  7  ω     -3.00  71.00   1.00  135.20    --   16.17  37.00-120.00   74
  8  ω    -13.00  88.00   1.00  135.20    --   16.17  19.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0066907000
_diffrn_orient_matrix_UB_12      0.0323548000
_diffrn_orient_matrix_UB_13      -0.0236356000
_diffrn_orient_matrix_UB_21      0.0136876000
_diffrn_orient_matrix_UB_22      -0.0235066000
_diffrn_orient_matrix_UB_23      -0.0313066000
_diffrn_orient_matrix_UB_31      -0.0397068000
_diffrn_orient_matrix_UB_32      -0.0042553000
_diffrn_orient_matrix_UB_33      -0.0023660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16655
_reflns_number_total             22359
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1560
_refine_ls_number_reflns         22359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      0.978
_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)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7A), C10(H10), C11(H11A), C12(H12A), C13(H13),
 C17(H17), C18(H18), C19(H19A), C20(H20A), C24(H24A), C25(H25), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
  C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66), C67(H67),
  C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
 C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94),
  C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103), C104(H104),
 C108(H108), C109(H109), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7), O8(H8), O11(H11), O12(H12), O15(H15), O16(H16),
 O19(H19), O20(H20), O23(H23), O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.89436(2) 0.48502(2) 0.46475(2) 0.01550(4) Uani 1 1 d . . . . .
Eu2 Eu 0.61603(2) 0.48223(2) 0.46289(2) 0.01616(4) Uani 1 1 d . . . . .
O1 O 0.97995(11) 0.59565(12) 0.53992(12) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.85451(11) 0.60986(11) 0.51380(12) 0.0279(5) Uani 1 1 d . . . . .
O3 O 0.64284(13) 1.08111(13) 0.75888(14) 0.0416(6) Uani 1 1 d . . . . .
H3 H 0.682583 1.090728 0.734492 0.062 Uiso 1 1 calc R U . . .
O4 O 1.01125(12) 1.04622(13) 0.56016(14) 0.0383(6) Uani 1 1 d . . . . .
H4 H 0.985105 1.013186 0.566426 0.057 Uiso 1 1 calc R U . . .
O5 O 1.02234(11) 0.45487(12) 0.61452(11) 0.0285(5) Uani 1 1 d . . . . .
O6 O 0.89601(11) 0.45694(12) 0.59181(11) 0.0269(5) Uani 1 1 d . . . . .
O7 O 0.73641(16) 0.24485(18) 1.06170(15) 0.0617(8) Uani 1 1 d . . . . .
H7 H 0.769706 0.267673 1.072767 0.093 Uiso 1 1 calc R U . . .
O8 O 1.02869(16) 0.44464(16) 1.05580(15) 0.0572(8) Uani 1 1 d . . . . .
H8 H 1.006687 0.435506 1.020398 0.086 Uiso 1 1 calc R U . . .
O9 O 0.81364(11) 0.52345(12) 0.37074(11) 0.0268(5) Uani 1 1 d . . . . .
O10 O 0.68073(11) 0.54668(12) 0.37159(11) 0.0254(5) Uani 1 1 d . . . . .
O11 O 0.64516(17) 0.54880(17) -0.08034(15) 0.0616(8) Uani 1 1 d . . . . .
H11 H 0.662878 0.563116 -0.044553 0.092 Uiso 1 1 calc R U . . .
O12 O 0.92163(16) 0.76736(18) -0.08438(15) 0.0644(9) Uani 1 1 d . . . . .
H12 H 0.883567 0.753245 -0.098411 0.097 Uiso 1 1 calc R U . . .
O13 O 0.85332(11) 0.37054(11) 0.44954(12) 0.0263(5) Uani 1 1 d . . . . .
O14 O 0.72565(11) 0.39060(11) 0.42698(12) 0.0284(5) Uani 1 1 d . . . . .
O15 O 1.02435(13) -0.10734(14) 0.23276(15) 0.0463(6) Uani 1 1 d . . . . .
H15 H 0.983814 -0.115396 0.257023 0.069 Uiso 1 1 calc R U . . .
O16 O 0.65919(13) -0.06233(14) 0.44072(15) 0.0462(7) Uani 1 1 d . . . . .
H16 H 0.684526 -0.029112 0.430594 0.069 Uiso 1 1 calc R U . . .
O17 O 0.49808(11) 0.53431(12) 0.40781(11) 0.0276(5) Uani 1 1 d . . . . .
O18 O 0.36627(11) 0.56679(12) 0.41552(11) 0.0287(5) Uani 1 1 d . . . . .
O19 O 0.30305(17) 0.55322(17) -0.03862(15) 0.0648(9) Uani 1 1 d . . . . .
H19 H 0.326875 0.562478 -0.004535 0.097 Uiso 1 1 calc R U . . .
O20 O 0.59629(14) 0.75438(16) -0.06268(13) 0.0499(7) Uani 1 1 d . . . . .
H20 H 0.564488 0.729161 -0.072279 0.075 Uiso 1 1 calc R U . . .
O21 O 0.55337(11) 0.38090(11) 0.44883(12) 0.0279(5) Uani 1 1 d . . . . .
O22 O 0.42023(11) 0.40395(12) 0.47249(12) 0.0281(5) Uani 1 1 d . . . . .
O23 O 0.32274(13) -0.03569(14) 0.44926(15) 0.0477(7) Uani 1 1 d . . . . .
H23 H 0.351141 -0.004467 0.443528 0.072 Uiso 1 1 calc R U . . .
O24 O 0.69041(13) -0.08306(14) 0.24087(15) 0.0434(6) Uani 1 1 d . . . . .
H24 H 0.649339 -0.092524 0.262870 0.065 Uiso 1 1 calc R U . . .
O25 O 0.74585(13) 0.51279(17) 0.52613(15) 0.0280(6) Uani 1 1 d . . . . .
N1 N 0.84055(14) 0.93934(14) 0.64140(15) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.88804(14) 0.98613(15) 0.60934(15) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.78712(14) 1.05253(14) 0.68574(14) 0.0275(6) Uani 1 1 d . . . . .
N4 N 0.89727(15) 0.35034(16) 0.93398(15) 0.0339(7) Uani 1 1 d . . . . .
N5 N 0.93547(16) 0.38189(16) 0.98384(15) 0.0369(7) Uani 1 1 d . . . . .
N6 N 0.86122(15) 0.30529(16) 1.04288(15) 0.0348(7) Uani 1 1 d . . . . .
N7 N 0.77288(15) 0.64832(16) 0.03998(14) 0.0326(7) Uani 1 1 d . . . . .
N8 N 0.73999(16) 0.61163(16) -0.00987(15) 0.0370(7) Uani 1 1 d . . . . .
N9 N 0.80411(15) 0.69622(15) -0.06900(14) 0.0313(7) Uani 1 1 d . . . . .
N10 N 0.83083(14) 0.04033(14) 0.34825(15) 0.0273(6) Uani 1 1 d . . . . .
N11 N 0.78164(14) -0.00396(15) 0.38243(15) 0.0307(7) Uani 1 1 d . . . . .
N12 N 0.87960(14) -0.07403(14) 0.30580(15) 0.0281(6) Uani 1 1 d . . . . .
N13 N 0.44325(15) 0.64708(16) 0.07351(15) 0.0343(7) Uani 1 1 d . . . . .
N14 N 0.40693(16) 0.61051(17) 0.02661(16) 0.0399(8) Uani 1 1 d . . . . .
N15 N 0.47447(15) 0.68879(16) -0.03868(15) 0.0324(7) Uani 1 1 d . . . . .
N16 N 0.49565(15) 0.06343(15) 0.35322(15) 0.0319(7) Uani 1 1 d . . . . .
N17 N 0.44726(15) 0.02004(15) 0.39056(15) 0.0331(7) Uani 1 1 d . . . . .
N18 N 0.54065(15) -0.05163(14) 0.31025(15) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.90938(17) 0.63521(17) 0.53843(16) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.89064(15) 0.71497(16) 0.56611(16) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.81745(17) 0.76301(17) 0.55723(18) 0.0271(8) Uani 1 1 d . . . . .
H3A H 0.779187 0.745298 0.534616 0.032 Uiso 1 1 calc R U . . .
C4 C 0.80075(17) 0.83653(18) 0.58145(18) 0.0304(8) Uani 1 1 d . . . . .
H4A H 0.752073 0.868758 0.573903 0.036 Uiso 1 1 calc R U . . .
C5 C 0.85646(17) 0.86240(17) 0.61703(17) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.92976(18) 0.81506(18) 0.62595(18) 0.0305(8) Uani 1 1 d . . . . .
H6 H 0.967648 0.832481 0.649385 0.037 Uiso 1 1 calc R U . . .
C7 C 0.94644(17) 0.74231(17) 0.60014(18) 0.0281(8) Uani 1 1 d . . . . .
H7A H 0.996129 0.710889 0.605644 0.034 Uiso 1 1 calc R U . . .
C8 C 0.85362(17) 1.05325(18) 0.63705(18) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.88748(17) 1.12039(17) 0.61999(17) 0.0254(7) Uani 1 1 d . . . . .
C10 C 0.84477(19) 1.19202(19) 0.64139(18) 0.0338(8) Uani 1 1 d . . . . .
H10 H 0.792311 1.197771 0.663319 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8781(2) 1.2550(2) 0.6310(2) 0.0431(9) Uani 1 1 d . . . . .
H11A H 0.848569 1.302571 0.645812 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9566(2) 1.2463(2) 0.5980(2) 0.0423(9) Uani 1 1 d . . . . .
H12A H 0.979907 1.288230 0.591249 0.051 Uiso 1 1 calc R U . . .
C13 C 0.99956(19) 1.17630(19) 0.57529(18) 0.0324(8) Uani 1 1 d . . . . .
H13 H 1.051948 1.170923 0.553280 0.039 Uiso 1 1 calc R U . . .
C14 C 0.96526(18) 1.11335(19) 0.58505(18) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.78040(17) 0.98029(18) 0.68773(17) 0.0260(7) Uani 1 1 d . . . . .
C16 C 0.71958(17) 0.95273(19) 0.73740(18) 0.0288(8) Uani 1 1 d . . . . .
C17 C 0.7257(2) 0.8763(2) 0.7567(2) 0.0448(10) Uani 1 1 d . . . . .
H17 H 0.770183 0.840834 0.736992 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6680(2) 0.8522(2) 0.8039(2) 0.0562(11) Uani 1 1 d . . . . .
H18 H 0.673300 0.800975 0.815820 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6022(2) 0.9045(2) 0.8333(2) 0.0544(11) Uani 1 1 d . . . . .
H19A H 0.562229 0.888309 0.864370 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5950(2) 0.9804(2) 0.8172(2) 0.0441(10) Uani 1 1 d . . . . .
H20A H 0.550735 1.015380 0.838052 0.053 Uiso 1 1 calc R U . . .
C21 C 0.65356(18) 1.0052(2) 0.76995(19) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.95167(17) 0.44566(16) 0.63409(16) 0.0208(7) Uani 1 1 d . . . . .
C23 C 0.93509(16) 0.41891(16) 0.71157(16) 0.0194(7) Uani 1 1 d . . . . .
C24 C 0.85777(17) 0.43160(18) 0.74795(17) 0.0267(7) Uani 1 1 d . . . . .
H24A H 0.814574 0.455644 0.723001 0.032 Uiso 1 1 calc R U . . .
C25 C 0.84469(17) 0.40874(19) 0.82086(17) 0.0292(8) Uani 1 1 d . . . . .
H25 H 0.793054 0.418475 0.845245 0.035 Uiso 1 1 calc R U . . .
C26 C 0.90828(18) 0.37157(18) 0.85716(17) 0.0274(7) Uani 1 1 d . . . . .
C27 C 0.98503(18) 0.3575(2) 0.82184(18) 0.0354(9) Uani 1 1 d . . . . .
H27 H 1.027760 0.331829 0.846505 0.043 Uiso 1 1 calc R U . . .
C28 C 0.99804(17) 0.38170(19) 0.75006(18) 0.0300(8) Uani 1 1 d . . . . .
H28 H 1.050096 0.372999 0.726657 0.036 Uiso 1 1 calc R U . . .
C29 C 0.91166(18) 0.3540(2) 1.04802(18) 0.0328(8) Uani 1 1 d . . . . .
C30 C 0.93928(19) 0.3703(2) 1.11762(18) 0.0343(8) Uani 1 1 d . . . . .
C31 C 0.9102(2) 0.3410(2) 1.1843(2) 0.0432(9) Uani 1 1 d . . . . .
H31 H 0.870156 0.313561 1.184849 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9399(2) 0.3519(2) 1.2497(2) 0.0507(11) Uani 1 1 d . . . . .
H32 H 0.920129 0.331803 1.293868 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9989(2) 0.3929(2) 1.2492(2) 0.0489(10) Uani 1 1 d . . . . .
H33 H 1.019667 0.399659 1.293067 0.059 Uiso 1 1 calc R U . . .
C34 C 1.0272(2) 0.4237(2) 1.1840(2) 0.0434(10) Uani 1 1 d . . . . .
H34 H 1.066468 0.451896 1.184135 0.052 Uiso 1 1 calc R U . . .
C35 C 0.99777(19) 0.4132(2) 1.11817(19) 0.0349(8) Uani 1 1 d . . . . .
C36 C 0.85452(18) 0.30381(19) 0.97081(18) 0.0313(8) Uani 1 1 d . . . . .
C37 C 0.80725(18) 0.25595(19) 0.94014(18) 0.0305(8) Uani 1 1 d . . . . .
C38 C 0.82048(19) 0.2314(2) 0.86786(19) 0.0382(9) Uani 1 1 d . . . . .
H38 H 0.861000 0.245565 0.835905 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7741(2) 0.1858(2) 0.8422(2) 0.0455(10) Uani 1 1 d . . . . .
H39 H 0.783170 0.169813 0.793299 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7141(2) 0.1644(2) 0.8900(2) 0.0498(11) Uani 1 1 d . . . . .
H40 H 0.681961 0.135062 0.872557 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7017(2) 0.1857(2) 0.9620(2) 0.0497(11) Uani 1 1 d . . . . .
H41 H 0.661608 0.170642 0.993772 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7489(2) 0.2301(2) 0.9881(2) 0.0397(9) Uani 1 1 d . . . . .
C43 C 0.75041(17) 0.54620(16) 0.34007(16) 0.0194(7) Uani 1 1 d . . . . .
C44 C 0.75753(16) 0.57487(16) 0.26204(16) 0.0181(6) Uani 1 1 d . . . . .
C45 C 0.69234(17) 0.62210(18) 0.23341(17) 0.0277(8) Uani 1 1 d . . . . .
H45 H 0.644522 0.637116 0.263706 0.033 Uiso 1 1 calc R U . . .
C46 C 0.69761(18) 0.6470(2) 0.16076(18) 0.0337(8) Uani 1 1 d . . . . .
H46 H 0.653865 0.678670 0.141985 0.040 Uiso 1 1 calc R U . . .
C47 C 0.76888(18) 0.62401(18) 0.11629(17) 0.0273(8) Uani 1 1 d . . . . .
C48 C 0.83405(17) 0.57794(19) 0.14359(17) 0.0308(8) Uani 1 1 d . . . . .
H48 H 0.881609 0.562818 0.112958 0.037 Uiso 1 1 calc R U . . .
C49 C 0.82889(16) 0.55414(18) 0.21644(17) 0.0260(7) Uani 1 1 d . . . . .
H49 H 0.873519 0.523950 0.235253 0.031 Uiso 1 1 calc R U . . .
C50 C 0.76037(18) 0.64216(19) -0.07424(18) 0.0322(8) Uani 1 1 d . . . . .
C51 C 0.73460(19) 0.62236(19) -0.14385(18) 0.0316(8) Uani 1 1 d . . . . .
C52 C 0.7640(2) 0.6486(2) -0.2112(2) 0.0409(9) Uani 1 1 d . . . . .
H52 H 0.803154 0.677131 -0.212560 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7367(2) 0.6335(2) -0.2768(2) 0.0538(11) Uani 1 1 d . . . . .
H53 H 0.757416 0.651122 -0.321878 0.065 Uiso 1 1 calc R U . . .
C54 C 0.6778(2) 0.5916(2) -0.2741(2) 0.0527(11) Uani 1 1 d . . . . .
H54 H 0.658113 0.581820 -0.317620 0.063 Uiso 1 1 calc R U . . .
C55 C 0.6485(2) 0.5645(2) -0.2083(2) 0.0456(10) Uani 1 1 d . . . . .
H55 H 0.608941 0.536510 -0.207309 0.055 Uiso 1 1 calc R U . . .
C56 C 0.6767(2) 0.5781(2) -0.1429(2) 0.0387(9) Uani 1 1 d . . . . .
C57 C 0.81013(17) 0.69882(19) 0.00348(18) 0.0289(8) Uani 1 1 d . . . . .
C58 C 0.85174(18) 0.75064(18) 0.03548(18) 0.0291(8) Uani 1 1 d . . . . .
C59 C 0.83721(19) 0.7728(2) 0.10924(19) 0.0369(9) Uani 1 1 d . . . . .
H59 H 0.798667 0.754860 0.140560 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8789(2) 0.8209(2) 0.1367(2) 0.0483(10) Uani 1 1 d . . . . .
H60 H 0.868306 0.835432 0.185988 0.058 Uiso 1 1 calc R U . . .
C61 C 0.9361(3) 0.8471(2) 0.0906(3) 0.0622(13) Uani 1 1 d . . . . .
H61 H 0.965509 0.878225 0.109518 0.075 Uiso 1 1 calc R U . . .
C62 C 0.9503(2) 0.8283(2) 0.0178(3) 0.0624(13) Uani 1 1 d . . . . .
H62 H 0.988829 0.847142 -0.012726 0.075 Uiso 1 1 calc R U . . .
C63 C 0.9075(2) 0.7809(2) -0.0113(2) 0.0433(9) Uani 1 1 d . . . . .
C64 C 0.79400(17) 0.34829(17) 0.43034(16) 0.0214(7) Uani 1 1 d . . . . .
C65 C 0.80351(15) 0.26691(16) 0.40954(17) 0.0192(7) Uani 1 1 d . . . . .
C66 C 0.75301(17) 0.24737(18) 0.36327(19) 0.0330(8) Uani 1 1 d . . . . .
H66 H 0.712669 0.284624 0.345752 0.040 Uiso 1 1 calc R U . . .
C67 C 0.76187(18) 0.17286(18) 0.3427(2) 0.0346(9) Uani 1 1 d . . . . .
H67 H 0.728579 0.160162 0.310426 0.041 Uiso 1 1 calc R U . . .
C68 C 0.81991(17) 0.11788(17) 0.37009(17) 0.0237(7) Uani 1 1 d . . . . .
C69 C 0.86867(18) 0.13631(18) 0.41904(18) 0.0302(8) Uani 1 1 d . . . . .
H69 H 0.906006 0.098404 0.439700 0.036 Uiso 1 1 calc R U . . .
C70 C 0.86179(17) 0.21075(17) 0.43704(18) 0.0254(7) Uani 1 1 d . . . . .
H70 H 0.896474 0.223489 0.467863 0.030 Uiso 1 1 calc R U . . .
C71 C 0.81362(17) -0.07187(18) 0.35574(18) 0.0262(7) Uani 1 1 d . . . . .
C72 C 0.77892(18) -0.13795(18) 0.37544(18) 0.0286(8) Uani 1 1 d . . . . .
C73 C 0.8190(2) -0.20977(19) 0.35223(19) 0.0366(9) Uani 1 1 d . . . . .
H73 H 0.869783 -0.216124 0.326379 0.044 Uiso 1 1 calc R U . . .
C74 C 0.7853(2) -0.2718(2) 0.3666(2) 0.0442(10) Uani 1 1 d . . . . .
H74 H 0.813544 -0.319802 0.351602 0.053 Uiso 1 1 calc R U . . .
C75 C 0.7092(2) -0.2623(2) 0.4034(2) 0.0459(10) Uani 1 1 d . . . . .
H75 H 0.685586 -0.303859 0.412158 0.055 Uiso 1 1 calc R U . . .
C76 C 0.6682(2) -0.1922(2) 0.42720(19) 0.0388(9) Uani 1 1 d . . . . .
H76 H 0.616938 -0.186464 0.451921 0.047 Uiso 1 1 calc R U . . .
C77 C 0.70285(19) -0.12915(19) 0.41462(19) 0.0320(8) Uani 1 1 d . . . . .
C78 C 0.88899(17) -0.00262(18) 0.30254(18) 0.0266(7) Uani 1 1 d . . . . .
C79 C 0.95250(18) 0.02263(19) 0.25438(18) 0.0306(8) Uani 1 1 d . . . . .
C80 C 0.9508(2) 0.0992(2) 0.2380(2) 0.0485(10) Uani 1 1 d . . . . .
H80 H 0.907289 0.135979 0.257259 0.058 Uiso 1 1 calc R U . . .
C81 C 1.0120(2) 0.1209(2) 0.1942(2) 0.0606(12) Uani 1 1 d . . . . .
H81 H 1.009871 0.171995 0.183496 0.073 Uiso 1 1 calc R U . . .
C82 C 1.0765(2) 0.0671(3) 0.1660(2) 0.0597(12) Uani 1 1 d . . . . .
H82 H 1.118959 0.082134 0.137565 0.072 Uiso 1 1 calc R U . . .
C83 C 1.0793(2) -0.0076(2) 0.1791(2) 0.0515(11) Uani 1 1 d . . . . .
H83 H 1.123057 -0.043373 0.158489 0.062 Uiso 1 1 calc R U . . .
C84 C 1.01752(19) -0.0314(2) 0.22290(19) 0.0350(8) Uani 1 1 d . . . . .
C85 C 0.43378(18) 0.55912(16) 0.37777(17) 0.0225(7) Uani 1 1 d . . . . .
C86 C 0.43686(16) 0.58120(16) 0.29803(16) 0.0186(6) Uani 1 1 d . . . . .
C87 C 0.36719(17) 0.61869(18) 0.26830(17) 0.0287(8) Uani 1 1 d . . . . .
H87 H 0.318817 0.628980 0.298468 0.034 Uiso 1 1 calc R U . . .
C88 C 0.36915(18) 0.64058(19) 0.19502(18) 0.0326(8) Uani 1 1 d . . . . .
H88 H 0.322500 0.665790 0.175698 0.039 Uiso 1 1 calc R U . . .
C89 C 0.44127(18) 0.62476(18) 0.15017(17) 0.0274(8) Uani 1 1 d . . . . .
C90 C 0.51031(18) 0.58732(19) 0.17837(18) 0.0322(8) Uani 1 1 d . . . . .
H90 H 0.558449 0.576346 0.147887 0.039 Uiso 1 1 calc R U . . .
C91 C 0.50783(17) 0.56616(18) 0.25200(17) 0.0273(8) Uani 1 1 d . . . . .
H91 H 0.554761 0.541308 0.271072 0.033 Uiso 1 1 calc R U . . .
C92 C 0.42742(19) 0.6373(2) -0.03984(19) 0.0350(8) Uani 1 1 d . . . . .
C93 C 0.3985(2) 0.61732(19) -0.10727(19) 0.0348(8) Uani 1 1 d . . . . .
C94 C 0.4272(2) 0.6422(2) -0.1757(2) 0.0445(10) Uani 1 1 d . . . . .
H94 H 0.469508 0.666993 -0.178987 0.053 Uiso 1 1 calc R U . . .
C95 C 0.3941(2) 0.6309(2) -0.2392(2) 0.0499(10) Uani 1 1 d . . . . .
H95 H 0.414261 0.647484 -0.285018 0.060 Uiso 1 1 calc R U . . .
C96 C 0.3308(2) 0.5947(2) -0.2337(2) 0.0509(11) Uani 1 1 d . . . . .
H96 H 0.307604 0.587644 -0.276066 0.061 Uiso 1 1 calc R U . . .
C97 C 0.3018(2) 0.5693(2) -0.1671(2) 0.0478(10) Uani 1 1 d . . . . .
H97 H 0.259057 0.545051 -0.164264 0.057 Uiso 1 1 calc R U . . .
C98 C 0.3356(2) 0.5794(2) -0.1037(2) 0.0429(9) Uani 1 1 d . . . . .
C99 C 0.48290(17) 0.69437(19) 0.03308(18) 0.0293(8) Uani 1 1 d . . . . .
C100 C 0.52584(17) 0.74803(18) 0.05983(18) 0.0265(7) Uani 1 1 d . . . . .
C101 C 0.51063(18) 0.77664(19) 0.13144(19) 0.0327(8) Uani 1 1 d . . . . .
H101 H 0.472281 0.760935 0.164893 0.039 Uiso 1 1 calc R U . . .
C102 C 0.5521(2) 0.8281(2) 0.1531(2) 0.0445(10) Uani 1 1 d . . . . .
H102 H 0.541192 0.847748 0.200699 0.053 Uiso 1 1 calc R U . . .
C103 C 0.6100(2) 0.8503(2) 0.1032(2) 0.0535(11) Uani 1 1 d . . . . .
H103 H 0.639426 0.883471 0.118371 0.064 Uiso 1 1 calc R U . . .
C104 C 0.6246(2) 0.8243(2) 0.0324(2) 0.0478(10) Uani 1 1 d . . . . .
H104 H 0.663282 0.840228 -0.000572 0.057 Uiso 1 1 calc R U . . .
C105 C 0.58167(19) 0.7742(2) 0.00943(19) 0.0347(8) Uani 1 1 d . . . . .
C106 C 0.48714(17) 0.36157(17) 0.45046(16) 0.0213(7) Uani 1 1 d . . . . .
C107 C 0.48726(16) 0.28379(17) 0.42455(16) 0.0211(7) Uani 1 1 d . . . . .
C108 C 0.41897(18) 0.26439(18) 0.40400(18) 0.0310(8) Uani 1 1 d . . . . .
H108 H 0.370900 0.300287 0.406961 0.037 Uiso 1 1 calc R U . . .
C109 C 0.42147(18) 0.19285(19) 0.37933(19) 0.0329(8) Uani 1 1 d . . . . .
H109 H 0.375829 0.181017 0.363967 0.040 Uiso 1 1 calc R U . . .
C110 C 0.49150(18) 0.13899(18) 0.37744(17) 0.0256(7) Uani 1 1 d . . . . .
C111 C 0.55928(18) 0.15625(19) 0.40004(19) 0.0342(8) Uani 1 1 d . . . . .
H111 H 0.606139 0.119064 0.400497 0.041 Uiso 1 1 calc R U . . .
C112 C 0.55733(17) 0.22865(18) 0.42188(19) 0.0298(8) Uani 1 1 d . . . . .
H112 H 0.603771 0.240768 0.435064 0.036 Uiso 1 1 calc R U . . .
C113 C 0.47683(18) -0.04829(18) 0.36325(18) 0.0289(8) Uani 1 1 d . . . . .
C114 C 0.44156(19) -0.11362(18) 0.38473(18) 0.0299(8) Uani 1 1 d . . . . .
C115 C 0.4812(2) -0.18621(19) 0.3627(2) 0.0379(9) Uani 1 1 d . . . . .
H115 H 0.532405 -0.193576 0.337686 0.046 Uiso 1 1 calc R U . . .
C116 C 0.4459(2) -0.2475(2) 0.3774(2) 0.0475(10) Uani 1 1 d . . . . .
H116 H 0.473300 -0.295851 0.362707 0.057 Uiso 1 1 calc R U . . .
C117 C 0.3689(2) -0.2363(2) 0.4144(2) 0.0492(11) Uani 1 1 d . . . . .
H117 H 0.344309 -0.277166 0.423305 0.059 Uiso 1 1 calc R U . . .
C118 C 0.3293(2) -0.1658(2) 0.4376(2) 0.0409(9) Uani 1 1 d . . . . .
H118 H 0.277898 -0.158994 0.462321 0.049 Uiso 1 1 calc R U . . .
C119 C 0.3654(2) -0.10390(19) 0.42458(19) 0.0331(8) Uani 1 1 d . . . . .
C120 C 0.55036(18) 0.01957(18) 0.30441(18) 0.0279(7) Uani 1 1 d . . . . .
C121 C 0.60999(18) 0.04438(19) 0.25154(18) 0.0296(8) Uani 1 1 d . . . . .
C122 C 0.5999(2) 0.1192(2) 0.22504(19) 0.0385(9) Uani 1 1 d . . . . .
H122 H 0.553548 0.154314 0.241384 0.046 Uiso 1 1 calc R U . . .
C123 C 0.6568(2) 0.1420(2) 0.1754(2) 0.0513(10) Uani 1 1 d . . . . .
H123 H 0.649325 0.192040 0.158540 0.062 Uiso 1 1 calc R U . . .
C124 C 0.7253(2) 0.0893(3) 0.1509(2) 0.0583(12) Uani 1 1 d . . . . .
H124 H 0.764789 0.104418 0.118421 0.070 Uiso 1 1 calc R U . . .
C125 C 0.7357(2) 0.0151(2) 0.1740(2) 0.0501(10) Uani 1 1 d . . . . .
H125 H 0.781807 -0.019738 0.156681 0.060 Uiso 1 1 calc R U . . .
C126 C 0.6778(2) -0.0085(2) 0.22320(19) 0.0346(8) Uani 1 1 d . . . . .
H25A H 0.742(3) 0.491(3) 0.571(3) 0.11(2) Uiso 1 1 d . . . . .
H25B H 0.7366(19) 0.555(2) 0.5327(19) 0.029(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.1297(3) 2_766 ?
Eu1 O1 3.154(2) . ?
Eu1 O1 2.3220(19) 2_766 ?
Eu1 O2 2.385(2) . ?
Eu1 O5 2.3267(19) 2_766 ?
Eu1 O6 2.347(2) . ?
Eu1 O9 2.3112(19) . ?
Eu1 O13 2.3615(18) . ?
Eu1 O25 2.619(2) . ?
Eu2 Eu2 3.9858(3) 2_666 ?
Eu2 O10 2.3157(19) . ?
Eu2 O14 2.2716(19) . ?
Eu2 O17 2.939(2) 2_666 ?
Eu2 O17 2.3547(19) . ?
Eu2 O18 2.376(2) 2_666 ?
Eu2 O21 2.3525(18) . ?
Eu2 O22 2.334(2) 2_666 ?
Eu2 O25 2.784(2) . ?
Eu2 C85 3.040(3) 2_666 ?
O1 C1 1.269(3) . ?
O2 C1 1.263(3) . ?
O3 H3 0.8200 . ?
O3 C21 1.354(4) . ?
O4 H4 0.8200 . ?
O4 C14 1.357(4) . ?
O5 C22 1.272(3) . ?
O6 C22 1.270(3) . ?
O7 H7 0.8200 . ?
O7 C42 1.357(4) . ?
O8 H8 0.8200 . ?
O8 C35 1.357(4) . ?
O9 C43 1.258(3) . ?
O10 C43 1.267(3) . ?
O11 H11 0.8200 . ?
O11 C56 1.347(4) . ?
O12 H12 0.8200 . ?
O12 C63 1.344(4) . ?
O13 C64 1.261(3) . ?
O14 C64 1.260(3) . ?
O15 H15 0.8200 . ?
O15 C84 1.359(4) . ?
O16 H16 0.8200 . ?
O16 C77 1.346(4) . ?
O17 C85 1.273(3) . ?
O18 C85 1.263(3) . ?
O19 H19 0.8200 . ?
O19 C98 1.365(4) . ?
O20 H20 0.8200 . ?
O20 C105 1.352(4) . ?
O21 C106 1.259(3) . ?
O22 C106 1.267(3) . ?
O23 H23 0.8200 . ?
O23 C119 1.353(4) . ?
O24 H24 0.8200 . ?
O24 C126 1.350(4) . ?
O25 H25A 0.90(5) . ?
O25 H25B 0.75(3) . ?
N1 N2 1.372(3) . ?
N1 C5 1.434(4) . ?
N1 C15 1.357(4) . ?
N2 C8 1.319(4) . ?
N3 C8 1.368(4) . ?
N3 C15 1.335(4) . ?
N4 N5 1.381(3) . ?
N4 C26 1.437(4) . ?
N4 C36 1.347(4) . ?
N5 C29 1.313(4) . ?
N6 C29 1.375(4) . ?
N6 C36 1.328(4) . ?
N7 N8 1.378(3) . ?
N7 C47 1.438(4) . ?
N7 C57 1.342(4) . ?
N8 C50 1.320(4) . ?
N9 C50 1.368(4) . ?
N9 C57 1.335(4) . ?
N10 N11 1.373(3) . ?
N10 C68 1.437(4) . ?
N10 C78 1.347(4) . ?
N11 C71 1.316(4) . ?
N12 C71 1.366(4) . ?
N12 C78 1.334(4) . ?
N13 N14 1.375(3) . ?
N13 C89 1.435(4) . ?
N13 C99 1.354(4) . ?
N14 C92 1.324(4) . ?
N15 C92 1.362(4) . ?
N15 C99 1.337(4) . ?
N16 N17 1.374(3) . ?
N16 C110 1.434(4) . ?
N16 C120 1.356(4) . ?
N17 C113 1.320(4) . ?
N18 C113 1.369(4) . ?
N18 C120 1.332(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.380(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.381(4) . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.466(4) . ?
C9 C10 1.387(4) . ?
C9 C14 1.396(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11A 0.9300 . ?
C11 C12 1.392(5) . ?
C12 H12A 0.9300 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C15 C16 1.463(4) . ?
C16 C17 1.397(4) . ?
C16 C21 1.399(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19A 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20A 0.9300 . ?
C20 C21 1.388(4) . ?
C22 C23 1.489(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.388(4) . ?
C24 H24A 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(4) . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.460(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.398(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C36 C37 1.470(4) . ?
C37 C38 1.380(4) . ?
C37 C42 1.401(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.358(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(4) . ?
C43 C44 1.493(4) . ?
C44 C45 1.391(4) . ?
C44 C49 1.388(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(4) . ?
C47 C48 1.371(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.466(4) . ?
C51 C52 1.379(4) . ?
C51 C56 1.404(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.386(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.362(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(4) . ?
C57 C58 1.466(4) . ?
C58 C59 1.392(4) . ?
C58 C63 1.399(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.377(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.373(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.359(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.396(5) . ?
C64 C65 1.501(4) . ?
C65 C66 1.379(4) . ?
C65 C70 1.383(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.368(4) . ?
C68 C69 1.383(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.373(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.464(4) . ?
C72 C73 1.386(4) . ?
C72 C77 1.397(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.375(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.380(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.367(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.397(4) . ?
C78 C79 1.464(4) . ?
C79 C80 1.401(5) . ?
C79 C84 1.397(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.366(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.369(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.354(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.392(5) . ?
C85 C86 1.487(4) . ?
C86 C87 1.395(4) . ?
C86 C91 1.381(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.374(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.386(4) . ?
C89 C90 1.374(4) . ?
C90 H90 0.9300 . ?
C90 C91 1.376(4) . ?
C91 H91 0.9300 . ?
C92 C93 1.456(4) . ?
C93 C94 1.382(5) . ?
C93 C98 1.396(4) . ?
C94 H94 0.9300 . ?
C94 C95 1.381(4) . ?
C95 H95 0.9300 . ?
C95 C96 1.381(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.359(5) . ?
C97 H97 0.9300 . ?
C97 C98 1.380(4) . ?
C99 C100 1.465(4) . ?
C100 C101 1.393(4) . ?
C100 C105 1.398(4) . ?
C101 H101 0.9300 . ?
C101 C102 1.380(4) . ?
C102 H102 0.9300 . ?
C102 C103 1.386(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.364(5) . ?
C104 H104 0.9300 . ?
C104 C105 1.389(4) . ?
C106 C107 1.498(4) . ?
C107 C108 1.388(4) . ?
C107 C112 1.383(4) . ?
C108 H108 0.9300 . ?
C108 C109 1.374(4) . ?
C109 H109 0.9300 . ?
C109 C110 1.371(4) . ?
C110 C111 1.377(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.373(4) . ?
C112 H112 0.9300 . ?
C113 C114 1.463(4) . ?
C114 C115 1.390(4) . ?
C114 C119 1.403(4) . ?
C115 H115 0.9300 . ?
C115 C116 1.379(4) . ?
C116 H116 0.9300 . ?
C116 C117 1.393(5) . ?
C117 H117 0.9300 . ?
C117 C118 1.364(5) . ?
C118 H118 0.9300 . ?
C118 C119 1.394(4) . ?
C120 C121 1.458(4) . ?
C121 C122 1.400(4) . ?
C121 C126 1.398(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.377(4) . ?
C123 H123 0.9300 . ?
C123 C124 1.384(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.371(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.389(5) . ?

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 49.34(5) 2_766 2_766 ?
O1 Eu1 Eu1 33.95(4) . 2_766 ?
O1 Eu1 O1 83.28(7) 2_766 . ?
O1 Eu1 O2 127.83(6) 2_766 . ?
O1 Eu1 O5 74.97(7) 2_766 2_766 ?
O1 Eu1 O6 81.66(7) 2_766 . ?
O1 Eu1 O13 82.38(7) 2_766 . ?
O1 Eu1 O25 146.29(9) 2_766 . ?
O2 Eu1 Eu1 78.49(4) . 2_766 ?
O2 Eu1 O1 44.55(5) . . ?
O2 Eu1 O25 68.29(8) . . ?
O5 Eu1 Eu1 61.27(5) 2_766 2_766 ?
O5 Eu1 O1 63.99(6) 2_766 . ?
O5 Eu1 O2 80.67(7) 2_766 . ?
O5 Eu1 O6 129.98(6) 2_766 . ?
O5 Eu1 O13 129.70(7) 2_766 . ?
O5 Eu1 O25 138.46(9) 2_766 . ?
O6 Eu1 Eu1 69.86(4) . 2_766 ?
O6 Eu1 O1 69.88(6) . . ?
O6 Eu1 O2 79.93(7) . . ?
O6 Eu1 O13 88.84(7) . . ?
O6 Eu1 O25 71.95(8) . . ?
O9 Eu1 Eu1 140.32(5) . 2_766 ?
O9 Eu1 O1 122.73(6) . . ?
O9 Eu1 O1 129.37(7) . 2_766 ?
O9 Eu1 O2 89.10(7) . . ?
O9 Eu1 O5 79.68(7) . 2_766 ?
O9 Eu1 O6 145.04(7) . . ?
O9 Eu1 O13 81.28(7) . . ?
O9 Eu1 O25 73.14(8) . . ?
O13 Eu1 Eu1 128.49(5) . 2_766 ?
O13 Eu1 O1 155.84(6) . . ?
O13 Eu1 O2 144.88(7) . . ?
O13 Eu1 O25 76.60(8) . . ?
O25 Eu1 Eu1 132.75(5) . 2_766 ?
O25 Eu1 O1 106.04(7) . . ?
O10 Eu2 Eu2 129.44(5) . 2_666 ?
O10 Eu2 O17 156.28(7) . 2_666 ?
O10 Eu2 O17 86.15(7) . . ?
O10 Eu2 O18 138.69(6) . 2_666 ?
O10 Eu2 O21 128.10(7) . . ?
O10 Eu2 O22 86.99(7) . 2_666 ?
O10 Eu2 O25 75.01(8) . . ?
O10 Eu2 C85 154.28(7) . 2_666 ?
O14 Eu2 Eu2 143.47(5) . 2_666 ?
O14 Eu2 O10 79.38(7) . . ?
O14 Eu2 O17 132.74(7) . . ?
O14 Eu2 O17 123.10(7) . 2_666 ?
O14 Eu2 O18 85.17(7) . 2_666 ?
O14 Eu2 O21 80.42(7) . . ?
O14 Eu2 O22 140.69(7) . 2_666 ?
O14 Eu2 O25 71.97(7) . . ?
O14 Eu2 C85 104.66(8) . 2_666 ?
O17 Eu2 Eu2 35.89(4) 2_666 2_666 ?
O17 Eu2 Eu2 47.02(5) . 2_666 ?
O17 Eu2 O17 82.92(7) . 2_666 ?
O17 Eu2 O18 130.43(7) . 2_666 ?
O17 Eu2 O25 145.82(8) . . ?
O17 Eu2 C85 107.39(7) . 2_666 ?
O17 Eu2 C85 24.50(6) 2_666 2_666 ?
O18 Eu2 Eu2 83.41(5) 2_666 2_666 ?
O18 Eu2 O17 47.52(6) 2_666 2_666 ?
O18 Eu2 O25 63.79(8) 2_666 . ?
O18 Eu2 C85 23.06(7) 2_666 2_666 ?
O21 Eu2 Eu2 64.23(5) . 2_666 ?
O21 Eu2 O17 73.89(7) . . ?
O21 Eu2 O17 68.45(6) . 2_666 ?
O21 Eu2 O18 85.79(7) . 2_666 ?
O21 Eu2 O25 139.88(8) . . ?
O21 Eu2 C85 77.35(7) . 2_666 ?
O22 Eu2 Eu2 71.03(4) 2_666 2_666 ?
O22 Eu2 O17 82.07(7) 2_666 . ?
O22 Eu2 O17 70.71(6) 2_666 2_666 ?
O22 Eu2 O18 81.19(7) 2_666 2_666 ?
O22 Eu2 O21 134.50(7) 2_666 . ?
O22 Eu2 O25 68.91(7) 2_666 . ?
O22 Eu2 C85 73.80(7) 2_666 2_666 ?
O25 Eu2 Eu2 131.03(5) . 2_666 ?
O25 Eu2 O17 103.14(6) . 2_666 ?
O25 Eu2 C85 82.08(8) . 2_666 ?
C85 Eu2 Eu2 60.38(6) 2_666 2_666 ?
Eu1 O1 Eu1 96.71(7) 2_766 . ?
C1 O1 Eu1 77.79(16) . . ?
C1 O1 Eu1 174.4(2) . 2_766 ?
C1 O2 Eu1 115.40(17) . . ?
C21 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
C22 O5 Eu1 147.62(19) . 2_766 ?
C22 O6 Eu1 132.44(18) . . ?
C42 O7 H7 109.5 . . ?
C35 O8 H8 109.5 . . ?
C43 O9 Eu1 158.60(19) . . ?
C43 O10 Eu2 140.36(19) . . ?
C56 O11 H11 109.5 . . ?
C63 O12 H12 109.5 . . ?
C64 O13 Eu1 139.30(18) . . ?
C64 O14 Eu2 157.3(2) . . ?
C84 O15 H15 109.5 . . ?
C77 O16 H16 109.5 . . ?
Eu2 O17 Eu2 97.08(7) . 2_666 ?
C85 O17 Eu2 177.14(18) . . ?
C85 O17 Eu2 82.22(17) . 2_666 ?
C85 O18 Eu2 109.47(18) . 2_666 ?
C98 O19 H19 109.5 . . ?
C105 O20 H20 109.5 . . ?
C106 O21 Eu2 145.00(19) . . ?
C106 O22 Eu2 133.24(17) . 2_666 ?
C119 O23 H23 109.5 . . ?
C126 O24 H24 109.5 . . ?
Eu1 O25 Eu2 125.23(9) . . ?
Eu1 O25 H25A 111(3) . . ?
Eu1 O25 H25B 103(2) . . ?
Eu2 O25 H25A 104(3) . . ?
Eu2 O25 H25B 106(2) . . ?
H25A O25 H25B 106(4) . . ?
N2 N1 C5 118.4(2) . . ?
C15 N1 N2 109.3(2) . . ?
C15 N1 C5 132.1(3) . . ?
C8 N2 N1 103.8(2) . . ?
C15 N3 C8 104.3(3) . . ?
N5 N4 C26 118.3(2) . . ?
C36 N4 N5 109.0(3) . . ?
C36 N4 C26 132.7(3) . . ?
C29 N5 N4 103.6(2) . . ?
C36 N6 C29 104.0(3) . . ?
N8 N7 C47 119.0(2) . . ?
C57 N7 N8 109.2(3) . . ?
C57 N7 C47 131.6(3) . . ?
C50 N8 N7 103.5(2) . . ?
C57 N9 C50 103.8(3) . . ?
N11 N10 C68 119.6(2) . . ?
C78 N10 N11 109.5(2) . . ?
C78 N10 C68 130.6(3) . . ?
C71 N11 N10 103.4(2) . . ?
C78 N12 C71 103.9(3) . . ?
N14 N13 C89 118.8(2) . . ?
C99 N13 N14 108.9(3) . . ?
C99 N13 C89 131.9(3) . . ?
C92 N14 N13 103.8(2) . . ?
C99 N15 C92 104.2(3) . . ?
N17 N16 C110 119.6(2) . . ?
C120 N16 N17 109.4(2) . . ?
C120 N16 C110 130.0(3) . . ?
C113 N17 N16 103.2(2) . . ?
C120 N18 C113 103.9(3) . . ?
O1 C1 C2 118.9(2) . . ?
O2 C1 O1 122.2(3) . . ?
O2 C1 C2 118.9(2) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 120.6(2) . . ?
C7 C2 C3 118.7(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4A 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 N1 120.5(3) . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 N1 119.6(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7A 119.5 . . ?
N2 C8 N3 113.6(3) . . ?
N2 C8 C9 122.2(3) . . ?
N3 C8 C9 124.1(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 C8 120.7(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11A 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C12 C11 H11A 120.5 . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
O4 C14 C9 122.9(3) . . ?
O4 C14 C13 116.8(3) . . ?
C13 C14 C9 120.3(3) . . ?
N1 C15 C16 128.0(3) . . ?
N3 C15 N1 109.1(3) . . ?
N3 C15 C16 122.7(3) . . ?
C17 C16 C15 123.1(3) . . ?
C17 C16 C21 117.9(3) . . ?
C21 C16 C15 119.0(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 H20A 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20A 119.8 . . ?
O3 C21 C16 123.6(3) . . ?
O3 C21 C20 116.4(3) . . ?
C20 C21 C16 120.0(3) . . ?
O5 C22 C23 116.7(3) . . ?
O6 C22 O5 124.2(3) . . ?
O6 C22 C23 119.1(2) . . ?
C24 C23 C22 121.9(3) . . ?
C28 C23 C22 119.8(3) . . ?
C28 C23 C24 118.2(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 N4 121.1(3) . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 N4 118.2(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
N5 C29 N6 113.6(3) . . ?
N5 C29 C30 123.0(3) . . ?
N6 C29 C30 123.3(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 C35 118.8(3) . . ?
C35 C30 C29 120.6(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
O8 C35 C30 122.6(3) . . ?
O8 C35 C34 117.6(3) . . ?
C34 C35 C30 119.8(3) . . ?
N4 C36 C37 128.1(3) . . ?
N6 C36 N4 109.8(3) . . ?
N6 C36 C37 122.1(3) . . ?
C38 C37 C36 123.5(3) . . ?
C38 C37 C42 118.2(3) . . ?
C42 C37 C36 118.1(3) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
O7 C42 C37 123.0(3) . . ?
O7 C42 C41 116.3(3) . . ?
C41 C42 C37 120.7(3) . . ?
O9 C43 O10 123.9(3) . . ?
O9 C43 C44 118.3(2) . . ?
O10 C43 C44 117.8(2) . . ?
C45 C44 C43 120.5(3) . . ?
C49 C44 C43 120.7(3) . . ?
C49 C44 C45 118.8(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 N7 118.5(3) . . ?
C48 C47 N7 120.5(3) . . ?
C48 C47 C46 121.0(3) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.5(3) . . ?
C48 C49 H49 119.8 . . ?
N8 C50 N9 113.6(3) . . ?
N8 C50 C51 122.6(3) . . ?
N9 C50 C51 123.7(3) . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 C56 118.5(3) . . ?
C56 C51 C50 120.2(3) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.5(3) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(4) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
O11 C56 C51 123.1(3) . . ?
O11 C56 C55 117.1(3) . . ?
C55 C56 C51 119.8(3) . . ?
N7 C57 C58 127.1(3) . . ?
N9 C57 N7 109.9(3) . . ?
N9 C57 C58 123.0(3) . . ?
C59 C58 C57 123.6(3) . . ?
C59 C58 C63 118.4(3) . . ?
C63 C58 C57 118.0(3) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
O12 C63 C58 122.9(3) . . ?
O12 C63 C62 117.5(3) . . ?
C62 C63 C58 119.5(4) . . ?
O13 C64 C65 119.4(2) . . ?
O14 C64 O13 124.0(3) . . ?
O14 C64 C65 116.6(2) . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 C70 119.3(3) . . ?
C70 C65 C64 120.8(2) . . ?
C65 C66 H66 119.7 . . ?
C65 C66 C67 120.5(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 N10 120.3(3) . . ?
C67 C68 C69 120.4(3) . . ?
C69 C68 N10 119.3(3) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(3) . . ?
C70 C69 H69 120.1 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.3(3) . . ?
C69 C70 H70 119.8 . . ?
N11 C71 N12 113.8(3) . . ?
N11 C71 C72 122.7(3) . . ?
N12 C71 C72 123.4(3) . . ?
C73 C72 C71 120.7(3) . . ?
C73 C72 C77 118.8(3) . . ?
C77 C72 C71 120.5(3) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.5(3) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.4(3) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.5(3) . . ?
C77 C76 H76 119.8 . . ?
O16 C77 C72 123.7(3) . . ?
O16 C77 C76 116.9(3) . . ?
C72 C77 C76 119.3(3) . . ?
N10 C78 C79 127.2(3) . . ?
N12 C78 N10 109.4(3) . . ?
N12 C78 C79 123.5(3) . . ?
C80 C79 C78 122.7(3) . . ?
C84 C79 C78 119.2(3) . . ?
C84 C79 C80 118.2(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.1(4) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(4) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.8(4) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.7(4) . . ?
C84 C83 H83 119.7 . . ?
O15 C84 C79 123.4(3) . . ?
O15 C84 C83 117.2(3) . . ?
C83 C84 C79 119.4(3) . . ?
O17 C85 Eu2 73.27(17) . 2_666 ?
O17 C85 C86 120.6(3) . . ?
O18 C85 Eu2 47.46(15) . 2_666 ?
O18 C85 O17 120.6(3) . . ?
O18 C85 C86 118.8(3) . . ?
C86 C85 Eu2 165.90(19) . 2_666 ?
C87 C86 C85 120.0(3) . . ?
C91 C86 C85 121.5(3) . . ?
C91 C86 C87 118.5(3) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.4(3) . . ?
C89 C88 H88 120.3 . . ?
C88 C89 N13 119.4(3) . . ?
C90 C89 N13 120.0(3) . . ?
C90 C89 C88 120.6(3) . . ?
C89 C90 H90 120.2 . . ?
C89 C90 C91 119.6(3) . . ?
C91 C90 H90 120.2 . . ?
C86 C91 H91 119.4 . . ?
C90 C91 C86 121.1(3) . . ?
C90 C91 H91 119.4 . . ?
N14 C92 N15 113.5(3) . . ?
N14 C92 C93 123.4(3) . . ?
N15 C92 C93 123.0(3) . . ?
C94 C93 C92 120.6(3) . . ?
C94 C93 C98 118.4(3) . . ?
C98 C93 C92 120.7(3) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 C93 121.3(3) . . ?
C95 C94 H94 119.4 . . ?
C94 C95 H95 120.5 . . ?
C96 C95 C94 119.0(4) . . ?
C96 C95 H95 120.5 . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.9(3) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 H97 119.9 . . ?
C96 C97 C98 120.2(3) . . ?
C98 C97 H97 119.9 . . ?
O19 C98 C93 122.5(3) . . ?
O19 C98 C97 117.2(3) . . ?
C97 C98 C93 120.2(4) . . ?
N13 C99 C100 128.1(3) . . ?
N15 C99 N13 109.6(3) . . ?
N15 C99 C100 122.3(3) . . ?
C101 C100 C99 123.1(3) . . ?
C101 C100 C105 119.1(3) . . ?
C105 C100 C99 117.8(3) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.5(3) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 120.3 . . ?
C101 C102 C103 119.4(3) . . ?
C103 C102 H102 120.3 . . ?
C102 C103 H103 119.4 . . ?
C104 C103 C102 121.1(3) . . ?
C104 C103 H103 119.4 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 119.9(3) . . ?
C105 C104 H104 120.0 . . ?
O20 C105 C100 123.6(3) . . ?
O20 C105 C104 116.4(3) . . ?
C104 C105 C100 119.9(3) . . ?
O21 C106 O22 124.0(3) . . ?
O21 C106 C107 118.1(3) . . ?
O22 C106 C107 117.9(2) . . ?
C108 C107 C106 122.3(3) . . ?
C112 C107 C106 119.3(2) . . ?
C112 C107 C108 118.4(3) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 C107 120.8(3) . . ?
C109 C108 H108 119.6 . . ?
C108 C109 H109 120.1 . . ?
C110 C109 C108 119.7(3) . . ?
C110 C109 H109 120.1 . . ?
C109 C110 N16 121.1(3) . . ?
C109 C110 C111 120.4(3) . . ?
C111 C110 N16 118.6(3) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 C110 119.6(3) . . ?
C112 C111 H111 120.2 . . ?
C107 C112 H112 119.5 . . ?
C111 C112 C107 120.9(3) . . ?
C111 C112 H112 119.5 . . ?
N17 C113 N18 114.0(3) . . ?
N17 C113 C114 122.8(3) . . ?
N18 C113 C114 123.0(3) . . ?
C115 C114 C113 120.6(3) . . ?
C115 C114 C119 118.6(3) . . ?
C119 C114 C113 120.8(3) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 C114 121.3(3) . . ?
C116 C115 H115 119.4 . . ?
C115 C116 H116 120.4 . . ?
C115 C116 C117 119.3(3) . . ?
C117 C116 H116 120.4 . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.6(3) . . ?
C118 C117 H117 119.7 . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.4(3) . . ?
C119 C118 H118 119.8 . . ?
O23 C119 C114 122.9(3) . . ?
O23 C119 C118 117.3(3) . . ?
C118 C119 C114 119.8(3) . . ?
N16 C120 C121 126.9(3) . . ?
N18 C120 N16 109.4(3) . . ?
N18 C120 C121 123.7(3) . . ?
C122 C121 C120 122.1(3) . . ?
C126 C121 C120 119.5(3) . . ?
C126 C121 C122 118.3(3) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 C121 121.6(3) . . ?
C123 C122 H122 119.2 . . ?
C122 C123 H123 120.6 . . ?
C122 C123 C124 118.8(4) . . ?
C124 C123 H123 120.6 . . ?
C123 C124 H124 119.6 . . ?
C125 C124 C123 120.9(4) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.5(4) . . ?
C126 C125 H125 119.8 . . ?
O24 C126 C121 123.1(3) . . ?
O24 C126 C125 117.2(3) . . ?
C125 C126 C121 119.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 2.1(2) . . . . ?
Eu1 O1 C1 C2 -177.3(3) . . . . ?
Eu1 O2 C1 O1 -3.0(4) . . . . ?
Eu1 O2 C1 C2 176.39(19) . . . . ?
Eu1 O5 C22 O6 24.7(5) 2_766 . . . ?
Eu1 O5 C22 C23 -156.1(3) 2_766 . . . ?
Eu1 O6 C22 O5 7.0(4) . . . . ?
Eu1 O6 C22 C23 -172.12(19) . . . . ?
Eu1 O9 C43 O10 -13.2(7) . . . . ?
Eu1 O9 C43 C44 166.4(4) . . . . ?
Eu1 O13 C64 O14 -16.0(5) . . . . ?
Eu1 O13 C64 C65 163.7(2) . . . . ?
Eu2 O10 C43 O9 -28.7(5) . . . . ?
Eu2 O10 C43 C44 151.7(2) . . . . ?
Eu2 O14 C64 O13 -41.6(7) . . . . ?
Eu2 O14 C64 C65 138.7(4) . . . . ?
Eu2 O17 C85 O18 4.2(2) 2_666 . . . ?
Eu2 O17 C85 C86 -177.2(3) 2_666 . . . ?
Eu2 O18 C85 O17 -5.5(3) 2_666 . . . ?
Eu2 O18 C85 C86 175.86(19) 2_666 . . . ?
Eu2 O21 C106 O22 -8.5(5) . . . . ?
Eu2 O21 C106 C107 171.3(2) . . . . ?
Eu2 O22 C106 O21 -13.2(5) 2_666 . . . ?
Eu2 O22 C106 C107 167.07(19) 2_666 . . . ?
Eu2 C85 C86 C87 20.8(10) 2_666 . . . ?
Eu2 C85 C86 C91 -159.9(7) 2_666 . . . ?
O1 C1 C2 C3 172.1(3) . . . . ?
O1 C1 C2 C7 -7.1(4) . . . . ?
O2 C1 C2 C3 -7.3(4) . . . . ?
O2 C1 C2 C7 173.6(3) . . . . ?
O5 C22 C23 C24 156.9(3) . . . . ?
O5 C22 C23 C28 -21.5(4) . . . . ?
O6 C22 C23 C24 -23.9(4) . . . . ?
O6 C22 C23 C28 157.7(3) . . . . ?
O9 C43 C44 C45 -159.2(3) . . . . ?
O9 C43 C44 C49 21.6(4) . . . . ?
O10 C43 C44 C45 20.4(4) . . . . ?
O10 C43 C44 C49 -158.8(3) . . . . ?
O13 C64 C65 C66 -155.4(3) . . . . ?
O13 C64 C65 C70 25.5(4) . . . . ?
O14 C64 C65 C66 24.3(4) . . . . ?
O14 C64 C65 C70 -154.8(3) . . . . ?
O17 C85 C86 C87 -170.5(3) . . . . ?
O17 C85 C86 C91 8.9(4) . . . . ?
O18 C85 C86 C87 8.2(4) . . . . ?
O18 C85 C86 C91 -172.5(3) . . . . ?
O21 C106 C107 C108 -161.1(3) . . . . ?
O21 C106 C107 C112 19.9(4) . . . . ?
O22 C106 C107 C108 18.7(4) . . . . ?
O22 C106 C107 C112 -160.3(3) . . . . ?
N1 N2 C8 N3 0.6(3) . . . . ?
N1 N2 C8 C9 177.0(3) . . . . ?
N1 C5 C6 C7 -177.5(3) . . . . ?
N1 C15 C16 C17 15.1(5) . . . . ?
N1 C15 C16 C21 -167.7(3) . . . . ?
N2 N1 C5 C4 -115.2(3) . . . . ?
N2 N1 C5 C6 61.6(4) . . . . ?
N2 N1 C15 N3 0.8(3) . . . . ?
N2 N1 C15 C16 -175.0(3) . . . . ?
N2 C8 C9 C10 171.0(3) . . . . ?
N2 C8 C9 C14 -12.2(5) . . . . ?
N3 C8 C9 C10 -13.0(5) . . . . ?
N3 C8 C9 C14 163.8(3) . . . . ?
N3 C15 C16 C17 -160.2(3) . . . . ?
N3 C15 C16 C21 17.0(5) . . . . ?
N4 N5 C29 N6 0.9(4) . . . . ?
N4 N5 C29 C30 178.1(3) . . . . ?
N4 C26 C27 C28 -175.6(3) . . . . ?
N4 C36 C37 C38 23.0(6) . . . . ?
N4 C36 C37 C42 -161.0(3) . . . . ?
N5 N4 C26 C25 -117.3(3) . . . . ?
N5 N4 C26 C27 59.1(4) . . . . ?
N5 N4 C36 N6 1.8(4) . . . . ?
N5 N4 C36 C37 -177.2(3) . . . . ?
N5 C29 C30 C31 178.1(4) . . . . ?
N5 C29 C30 C35 -4.5(5) . . . . ?
N6 C29 C30 C31 -5.0(5) . . . . ?
N6 C29 C30 C35 172.5(3) . . . . ?
N6 C36 C37 C38 -155.9(3) . . . . ?
N6 C36 C37 C42 20.0(5) . . . . ?
N7 N8 C50 N9 -0.1(4) . . . . ?
N7 N8 C50 C51 -177.1(3) . . . . ?
N7 C47 C48 C49 -178.9(3) . . . . ?
N7 C57 C58 C59 -21.8(5) . . . . ?
N7 C57 C58 C63 159.9(3) . . . . ?
N8 N7 C47 C46 -78.5(4) . . . . ?
N8 N7 C47 C48 100.2(3) . . . . ?
N8 N7 C57 N9 -0.9(4) . . . . ?
N8 N7 C57 C58 178.9(3) . . . . ?
N8 C50 C51 C52 -172.6(3) . . . . ?
N8 C50 C51 C56 9.7(5) . . . . ?
N9 C50 C51 C52 10.7(5) . . . . ?
N9 C50 C51 C56 -167.0(3) . . . . ?
N9 C57 C58 C59 157.9(3) . . . . ?
N9 C57 C58 C63 -20.4(5) . . . . ?
N10 N11 C71 N12 -0.8(3) . . . . ?
N10 N11 C71 C72 -178.1(3) . . . . ?
N10 C68 C69 C70 176.3(3) . . . . ?
N10 C78 C79 C80 -14.0(5) . . . . ?
N10 C78 C79 C84 166.3(3) . . . . ?
N11 N10 C68 C67 -81.4(4) . . . . ?
N11 N10 C68 C69 98.7(3) . . . . ?
N11 N10 C78 N12 -0.2(3) . . . . ?
N11 N10 C78 C79 178.4(3) . . . . ?
N11 C71 C72 C73 -173.2(3) . . . . ?
N11 C71 C72 C77 10.2(5) . . . . ?
N12 C71 C72 C73 9.8(5) . . . . ?
N12 C71 C72 C77 -166.7(3) . . . . ?
N12 C78 C79 C80 164.3(3) . . . . ?
N12 C78 C79 C84 -15.4(5) . . . . ?
N13 N14 C92 N15 -0.1(4) . . . . ?
N13 N14 C92 C93 -176.5(3) . . . . ?
N13 C89 C90 C91 180.0(3) . . . . ?
N13 C99 C100 C101 -22.1(5) . . . . ?
N13 C99 C100 C105 161.2(3) . . . . ?
N14 N13 C89 C88 -69.3(4) . . . . ?
N14 N13 C89 C90 110.1(3) . . . . ?
N14 N13 C99 N15 -0.9(4) . . . . ?
N14 N13 C99 C100 175.8(3) . . . . ?
N14 C92 C93 C94 -174.7(4) . . . . ?
N14 C92 C93 C98 11.9(5) . . . . ?
N15 C92 C93 C94 9.3(5) . . . . ?
N15 C92 C93 C98 -164.1(3) . . . . ?
N15 C99 C100 C101 154.3(3) . . . . ?
N15 C99 C100 C105 -22.4(5) . . . . ?
N16 N17 C113 N18 -0.6(3) . . . . ?
N16 N17 C113 C114 -177.3(3) . . . . ?
N16 C110 C111 C112 178.5(3) . . . . ?
N16 C120 C121 C122 -24.6(5) . . . . ?
N16 C120 C121 C126 158.7(3) . . . . ?
N17 N16 C110 C109 -60.1(4) . . . . ?
N17 N16 C110 C111 118.9(3) . . . . ?
N17 N16 C120 N18 -1.8(3) . . . . ?
N17 N16 C120 C121 176.7(3) . . . . ?
N17 C113 C114 C115 -170.7(3) . . . . ?
N17 C113 C114 C119 12.6(5) . . . . ?
N18 C113 C114 C115 12.9(5) . . . . ?
N18 C113 C114 C119 -163.8(3) . . . . ?
N18 C120 C121 C122 153.7(3) . . . . ?
N18 C120 C121 C126 -23.1(5) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C2 C7 C6 1.1(5) . . . . ?
C3 C4 C5 N1 178.8(3) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 N1 N2 C8 173.5(3) . . . . ?
C5 N1 C15 N3 -172.5(3) . . . . ?
C5 N1 C15 C16 11.7(5) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C8 N3 C15 N1 -0.4(3) . . . . ?
C8 N3 C15 C16 175.7(3) . . . . ?
C8 C9 C10 C11 174.8(3) . . . . ?
C8 C9 C14 O4 5.0(5) . . . . ?
C8 C9 C14 C13 -174.0(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C9 C14 O4 -178.2(3) . . . . ?
C10 C9 C14 C13 2.8(5) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 O4 179.0(3) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C14 C9 C10 C11 -2.0(5) . . . . ?
C15 N1 N2 C8 -0.8(3) . . . . ?
C15 N1 C5 C4 57.7(5) . . . . ?
C15 N1 C5 C6 -125.6(4) . . . . ?
C15 N3 C8 N2 -0.2(4) . . . . ?
C15 N3 C8 C9 -176.5(3) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
C15 C16 C21 O3 -0.9(5) . . . . ?
C15 C16 C21 C20 179.9(3) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C16 C21 O3 176.5(3) . . . . ?
C17 C16 C21 C20 -2.8(5) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 O3 -178.1(3) . . . . ?
C19 C20 C21 C16 1.1(5) . . . . ?
C21 C16 C17 C18 2.3(5) . . . . ?
C22 C23 C24 C25 -177.4(3) . . . . ?
C22 C23 C28 C27 178.8(3) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
C24 C25 C26 N4 176.9(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 N4 N5 C29 177.8(3) . . . . ?
C26 N4 C36 N6 -177.5(3) . . . . ?
C26 N4 C36 C37 3.4(6) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C28 C23 C24 C25 1.1(4) . . . . ?
C29 N6 C36 N4 -1.2(4) . . . . ?
C29 N6 C36 C37 177.9(3) . . . . ?
C29 C30 C31 C32 175.7(3) . . . . ?
C29 C30 C35 O8 3.3(5) . . . . ?
C29 C30 C35 C34 -175.5(3) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C30 C35 O8 -179.2(3) . . . . ?
C31 C30 C35 C34 2.0(5) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 O8 -179.5(4) . . . . ?
C33 C34 C35 C30 -0.6(5) . . . . ?
C35 C30 C31 C32 -1.8(6) . . . . ?
C36 N4 N5 C29 -1.6(4) . . . . ?
C36 N4 C26 C25 62.0(5) . . . . ?
C36 N4 C26 C27 -121.6(4) . . . . ?
C36 N6 C29 N5 0.1(4) . . . . ?
C36 N6 C29 C30 -177.0(3) . . . . ?
C36 C37 C38 C39 179.6(3) . . . . ?
C36 C37 C42 O7 -2.6(5) . . . . ?
C36 C37 C42 C41 179.0(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C37 C42 O7 173.6(3) . . . . ?
C38 C37 C42 C41 -4.8(5) . . . . ?
C38 C39 C40 C41 -1.8(6) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C40 C41 C42 O7 -175.8(4) . . . . ?
C40 C41 C42 C37 2.7(6) . . . . ?
C42 C37 C38 C39 3.6(5) . . . . ?
C43 C44 C45 C46 -178.0(3) . . . . ?
C43 C44 C49 C48 177.0(3) . . . . ?
C44 C45 C46 C47 0.2(5) . . . . ?
C45 C44 C49 C48 -2.1(4) . . . . ?
C45 C46 C47 N7 178.0(3) . . . . ?
C45 C46 C47 C48 -0.7(5) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C47 N7 N8 C50 -174.2(3) . . . . ?
C47 N7 C57 N9 173.0(3) . . . . ?
C47 N7 C57 C58 -7.2(6) . . . . ?
C47 C48 C49 C44 1.6(5) . . . . ?
C49 C44 C45 C46 1.2(5) . . . . ?
C50 N9 C57 N7 0.8(4) . . . . ?
C50 N9 C57 C58 -179.0(3) . . . . ?
C50 C51 C52 C53 -176.5(3) . . . . ?
C50 C51 C56 O11 -3.4(5) . . . . ?
C50 C51 C56 C55 175.2(3) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C52 C51 C56 O11 178.9(3) . . . . ?
C52 C51 C56 C55 -2.5(5) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 O11 -179.4(4) . . . . ?
C54 C55 C56 C51 2.0(6) . . . . ?
C56 C51 C52 C53 1.3(5) . . . . ?
C57 N7 N8 C50 0.6(4) . . . . ?
C57 N7 C47 C46 108.0(4) . . . . ?
C57 N7 C47 C48 -73.2(5) . . . . ?
C57 N9 C50 N8 -0.4(4) . . . . ?
C57 N9 C50 C51 176.6(3) . . . . ?
C57 C58 C59 C60 179.1(3) . . . . ?
C57 C58 C63 O12 3.2(5) . . . . ?
C57 C58 C63 C62 -177.8(3) . . . . ?
C58 C59 C60 C61 -0.4(6) . . . . ?
C59 C58 C63 O12 -175.1(3) . . . . ?
C59 C58 C63 C62 3.9(5) . . . . ?
C59 C60 C61 C62 2.2(7) . . . . ?
C60 C61 C62 C63 -0.9(7) . . . . ?
C61 C62 C63 O12 176.9(4) . . . . ?
C61 C62 C63 C58 -2.2(6) . . . . ?
C63 C58 C59 C60 -2.7(5) . . . . ?
C64 C65 C66 C67 179.0(3) . . . . ?
C64 C65 C70 C69 178.4(3) . . . . ?
C65 C66 C67 C68 1.7(5) . . . . ?
C66 C65 C70 C69 -0.7(5) . . . . ?
C66 C67 C68 N10 -178.9(3) . . . . ?
C66 C67 C68 C69 1.1(5) . . . . ?
C67 C68 C69 C70 -3.6(5) . . . . ?
C68 N10 N11 C71 -173.1(3) . . . . ?
C68 N10 C78 N12 172.6(3) . . . . ?
C68 N10 C78 C79 -8.9(5) . . . . ?
C68 C69 C70 C65 3.4(5) . . . . ?
C70 C65 C66 C67 -1.9(5) . . . . ?
C71 N12 C78 N10 -0.3(3) . . . . ?
C71 N12 C78 C79 -178.9(3) . . . . ?
C71 C72 C73 C74 -176.2(3) . . . . ?
C71 C72 C77 O16 -4.4(5) . . . . ?
C71 C72 C77 C76 174.5(3) . . . . ?
C72 C73 C74 C75 1.5(5) . . . . ?
C73 C72 C77 O16 178.9(3) . . . . ?
C73 C72 C77 C76 -2.1(5) . . . . ?
C73 C74 C75 C76 -1.6(6) . . . . ?
C74 C75 C76 C77 -0.1(5) . . . . ?
C75 C76 C77 O16 -179.0(3) . . . . ?
C75 C76 C77 C72 1.9(5) . . . . ?
C77 C72 C73 C74 0.4(5) . . . . ?
C78 N10 N11 C71 0.6(3) . . . . ?
C78 N10 C68 C67 106.5(4) . . . . ?
C78 N10 C68 C69 -73.5(4) . . . . ?
C78 N12 C71 N11 0.8(4) . . . . ?
C78 N12 C71 C72 178.0(3) . . . . ?
C78 C79 C80 C81 178.5(3) . . . . ?
C78 C79 C84 O15 2.0(5) . . . . ?
C78 C79 C84 C83 -177.9(3) . . . . ?
C79 C80 C81 C82 -0.4(6) . . . . ?
C80 C79 C84 O15 -177.7(3) . . . . ?
C80 C79 C84 C83 2.4(5) . . . . ?
C80 C81 C82 C83 2.2(7) . . . . ?
C81 C82 C83 C84 -1.5(6) . . . . ?
C82 C83 C84 O15 179.3(3) . . . . ?
C82 C83 C84 C79 -0.8(6) . . . . ?
C84 C79 C80 C81 -1.8(6) . . . . ?
C85 C86 C87 C88 179.0(3) . . . . ?
C85 C86 C91 C90 -179.5(3) . . . . ?
C86 C87 C88 C89 0.4(5) . . . . ?
C87 C86 C91 C90 -0.1(5) . . . . ?
C87 C88 C89 N13 179.5(3) . . . . ?
C87 C88 C89 C90 0.2(5) . . . . ?
C88 C89 C90 C91 -0.7(5) . . . . ?
C89 N13 N14 C92 -172.8(3) . . . . ?
C89 N13 C99 N15 171.3(3) . . . . ?
C89 N13 C99 C100 -11.9(6) . . . . ?
C89 C90 C91 C86 0.7(5) . . . . ?
C91 C86 C87 C88 -0.4(5) . . . . ?
C92 N15 C99 N13 0.8(4) . . . . ?
C92 N15 C99 C100 -176.2(3) . . . . ?
C92 C93 C94 C95 -172.8(3) . . . . ?
C92 C93 C98 O19 -6.0(6) . . . . ?
C92 C93 C98 C97 171.7(3) . . . . ?
C93 C94 C95 C96 0.6(6) . . . . ?
C94 C93 C98 O19 -179.5(4) . . . . ?
C94 C93 C98 C97 -1.9(5) . . . . ?
C94 C95 C96 C97 -1.0(6) . . . . ?
C95 C96 C97 C98 0.0(6) . . . . ?
C96 C97 C98 O19 179.3(4) . . . . ?
C96 C97 C98 C93 1.6(6) . . . . ?
C98 C93 C94 C95 0.8(6) . . . . ?
C99 N13 N14 C92 0.6(4) . . . . ?
C99 N13 C89 C88 119.2(4) . . . . ?
C99 N13 C89 C90 -61.5(5) . . . . ?
C99 N15 C92 N14 -0.4(4) . . . . ?
C99 N15 C92 C93 175.9(3) . . . . ?
C99 C100 C101 C102 -178.8(3) . . . . ?
C99 C100 C105 O20 2.0(5) . . . . ?
C99 C100 C105 C104 -179.2(3) . . . . ?
C100 C101 C102 C103 -1.0(5) . . . . ?
C101 C100 C105 O20 -174.8(3) . . . . ?
C101 C100 C105 C104 4.0(5) . . . . ?
C101 C102 C103 C104 2.5(6) . . . . ?
C102 C103 C104 C105 -0.7(6) . . . . ?
C103 C104 C105 O20 176.3(4) . . . . ?
C103 C104 C105 C100 -2.5(6) . . . . ?
C105 C100 C101 C102 -2.2(5) . . . . ?
C106 C107 C108 C109 178.9(3) . . . . ?
C106 C107 C112 C111 178.5(3) . . . . ?
C107 C108 C109 C110 2.4(5) . . . . ?
C108 C107 C112 C111 -0.5(5) . . . . ?
C108 C109 C110 N16 178.9(3) . . . . ?
C108 C109 C110 C111 -0.1(5) . . . . ?
C109 C110 C111 C112 -2.5(5) . . . . ?
C110 N16 N17 C113 -168.6(3) . . . . ?
C110 N16 C120 N18 166.9(3) . . . . ?
C110 N16 C120 C121 -14.6(5) . . . . ?
C110 C111 C112 C107 2.8(5) . . . . ?
C112 C107 C108 C109 -2.1(5) . . . . ?
C113 N18 C120 N16 1.3(3) . . . . ?
C113 N18 C120 C121 -177.2(3) . . . . ?
C113 C114 C115 C116 -174.7(3) . . . . ?
C113 C114 C119 O23 -4.3(5) . . . . ?
C113 C114 C119 C118 173.2(3) . . . . ?
C114 C115 C116 C117 0.5(6) . . . . ?
C115 C114 C119 O23 179.0(3) . . . . ?
C115 C114 C119 C118 -3.6(5) . . . . ?
C115 C116 C117 C118 -1.6(6) . . . . ?
C116 C117 C118 C119 0.1(6) . . . . ?
C117 C118 C119 O23 -179.9(3) . . . . ?
C117 C118 C119 C114 2.6(5) . . . . ?
C119 C114 C115 C116 2.0(5) . . . . ?
C120 N16 N17 C113 1.4(3) . . . . ?
C120 N16 C110 C109 132.2(4) . . . . ?
C120 N16 C110 C111 -48.8(5) . . . . ?
C120 N18 C113 N17 -0.5(4) . . . . ?
C120 N18 C113 C114 176.2(3) . . . . ?
C120 C121 C122 C123 179.7(3) . . . . ?
C120 C121 C126 O24 1.9(5) . . . . ?
C120 C121 C126 C125 -178.6(3) . . . . ?
C121 C122 C123 C124 0.4(6) . . . . ?
C122 C121 C126 O24 -175.0(3) . . . . ?
C122 C121 C126 C125 4.5(5) . . . . ?
C122 C123 C124 C125 1.7(6) . . . . ?
C123 C124 C125 C126 -0.7(6) . . . . ?
C124 C125 C126 O24 177.1(3) . . . . ?
C124 C125 C126 C121 -2.5(5) . . . . ?
C126 C121 C122 C123 -3.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.994 0.000 0.000 322.4 5.0 ?
2 0.435 0.259 0.218 10.9 -0.0 ?
3 0.565 0.741 0.782 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_DFX-Gd
_database_code_depnum_ccdc_archive 'CCDC 2335117'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H86 Gd2 N18 O25'
_chemical_formula_sum            'C126 H86 Gd2 N18 O25'
_chemical_formula_weight         2566.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Gd'
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                   17.1488(9)
_cell_length_b                   18.0395(12)
_cell_length_c                   18.1496(11)
_cell_angle_alpha                87.998(5)
_cell_angle_beta                 83.599(5)
_cell_angle_gamma                77.479(5)
_cell_volume                     5446.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0320
_cell_measurement_theta_min      3.3600
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  85.00   1.00  131.80    --   16.01   0.00  30.00  138
  2  ω    -53.00  35.00   1.00  131.80    --   16.01 -37.00-180.00   88
  3  ω    -77.00 -27.00   1.00  131.80    --  -16.33 138.00-106.13   50
  4  ω    -72.00 -21.00   1.00  131.80    --  -16.33 128.00  28.85   51
  5  ω    -25.00  23.00   1.00  131.80    --  -16.33 -99.00-180.00   48
  6  ω    -13.00  87.00   1.00  131.80    --   16.01  19.00-180.00  100
  7  ω    -51.00 -26.00   1.00  131.80    --   16.01 -57.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000981000
_diffrn_orient_matrix_UB_12      -0.0390750000
_diffrn_orient_matrix_UB_13      -0.0034297000
_diffrn_orient_matrix_UB_21      -0.0199360000
_diffrn_orient_matrix_UB_22      0.0082643000
_diffrn_orient_matrix_UB_23      -0.0324668000
_diffrn_orient_matrix_UB_31      0.0376515000
_diffrn_orient_matrix_UB_32      -0.0053082000
_diffrn_orient_matrix_UB_33      -0.0219233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13043
_reflns_number_total             22172
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1560
_refine_ls_number_reflns         22172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      0.835
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H25A-O25
 0.95 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7A), C10(H10), C11(H11A), C12(H12A), C13(H13),
 C17(H17), C18(H18), C19(H19A), C20(H20A), C24(H24A), C25(H25), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
  C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66), C67(H67),
  C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
 C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94),
  C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103), C104(H104),
 C108(H108), C109(H109), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125)
3.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7), O8(H8), O11(H11), O12(H12), O15(H15), O16(H16),
 O19(H19), O20(H20), O23(H23), O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.88395(2) 0.51773(2) 0.53693(2) 0.01658(7) Uani 1 1 d . . . . .
Gd2 Gd 0.60577(2) 0.51494(2) 0.53499(2) 0.01538(7) Uani 1 1 d . . . . .
O1 O 1.05365(19) 0.38137(19) 0.4492(2) 0.0286(10) Uani 1 1 d . . . . .
O2 O 0.91993(19) 0.40463(19) 0.4720(2) 0.0264(9) Uani 1 1 d . . . . .
O3 O 0.8223(2) -0.0361(2) 0.4497(3) 0.0481(13) Uani 1 1 d . . . . .
H3 H 0.851184 -0.005140 0.446154 0.072 Uiso 1 1 calc R U . . .
O4 O 1.1907(2) -0.0824(2) 0.2408(2) 0.0413(11) Uani 1 1 d . . . . .
H4 H 1.148644 -0.092616 0.260046 0.062 Uiso 1 1 calc R U . . .
O5 O 0.99926(19) 0.5338(2) 0.4079(2) 0.0280(9) Uani 1 1 d . . . . .
O6 O 0.8669(2) 0.5659(2) 0.4158(2) 0.0287(10) Uani 1 1 d . . . . .
O7 O 0.8021(3) 0.5538(3) -0.0387(2) 0.0656(15) Uani 1 1 d . . . . .
H7 H 0.827296 0.561098 -0.004771 0.098 Uiso 1 1 calc R U . . .
O8 O 1.0965(2) 0.7544(3) -0.0621(2) 0.0479(12) Uani 1 1 d . . . . .
H8 H 1.059864 0.735961 -0.073330 0.072 Uiso 1 1 calc R U . . .
O9 O 0.81924(19) 0.4529(2) 0.62777(19) 0.0271(10) Uani 1 1 d . . . . .
O10 O 0.68601(19) 0.4767(2) 0.62881(19) 0.0275(9) Uani 1 1 d . . . . .
O11 O 0.8552(3) 0.4516(3) 1.0793(2) 0.0619(14) Uani 1 1 d . . . . .
H11 H 0.838488 0.436454 1.043306 0.093 Uiso 1 1 calc R U . . .
O12 O 0.5787(3) 0.2328(3) 1.0841(2) 0.0646(16) Uani 1 1 d . . . . .
H12 H 0.611413 0.256173 1.095801 0.097 Uiso 1 1 calc R U . . .
O13 O 0.77445(18) 0.60906(19) 0.5726(2) 0.0286(10) Uani 1 1 d . . . . .
O14 O 0.64663(19) 0.62939(19) 0.5505(2) 0.0264(9) Uani 1 1 d . . . . .
O15 O 0.8413(2) 1.0620(2) 0.5594(2) 0.0457(12) Uani 1 1 d . . . . .
H15 H 0.815039 1.029079 0.567569 0.069 Uiso 1 1 calc R U . . .
O16 O 0.4751(2) 1.1067(2) 0.7669(2) 0.0481(12) Uani 1 1 d . . . . .
H16 H 0.512830 1.115013 0.738394 0.072 Uiso 1 1 calc R U . . .
O17 O 0.5226(2) 0.4554(2) 0.61467(19) 0.0300(10) Uani 1 1 d . . . . .
O18 O 0.39666(19) 0.4569(2) 0.59178(19) 0.0260(9) Uani 1 1 d . . . . .
O19 O 0.5287(3) 0.4452(3) 1.0554(2) 0.0573(13) Uani 1 1 d . . . . .
H19 H 0.507494 0.435152 1.019713 0.086 Uiso 1 1 calc R U . . .
O20 O 0.2363(3) 0.2451(3) 1.0611(2) 0.0620(15) Uani 1 1 d . . . . .
H20 H 0.270599 0.267037 1.072021 0.093 Uiso 1 1 calc R U . . .
O21 O 0.48049(19) 0.59518(19) 0.5401(2) 0.0273(9) Uani 1 1 d . . . . .
O22 O 0.35488(19) 0.6094(2) 0.5133(2) 0.0263(9) Uani 1 1 d . . . . .
O23 O 0.5116(2) 1.0461(2) 0.5601(2) 0.0369(11) Uani 1 1 d . . . . .
H23 H 0.483964 1.014160 0.562010 0.055 Uiso 1 1 calc R U . . .
O24 O 0.1425(2) 1.0804(2) 0.7588(2) 0.0434(12) Uani 1 1 d . . . . .
H24 H 0.180832 1.090029 0.731961 0.065 Uiso 1 1 calc R U . . .
O25 O 0.7533(2) 0.4862(3) 0.4745(2) 0.0243(10) Uani 1 1 d D . . . .
H25A H 0.770(3) 0.4347(13) 0.465(3) 0.05(2) Uiso 1 1 d D . . . .
H25B H 0.763(4) 0.510(4) 0.439(3) 0.05(2) Uiso 1 1 d . . . . .
N1 N 0.9953(2) 0.0641(3) 0.3531(3) 0.0296(12) Uani 1 1 d . . . . .
N2 N 0.9469(3) 0.0207(3) 0.3903(3) 0.0338(13) Uani 1 1 d . . . . .
N3 N 1.0410(3) -0.0513(2) 0.3108(3) 0.0292(12) Uani 1 1 d . . . . .
N4 N 0.9429(3) 0.6474(3) 0.0738(3) 0.0347(12) Uani 1 1 d . . . . .
N5 N 0.9066(3) 0.6110(3) 0.0269(3) 0.0397(13) Uani 1 1 d . . . . .
N6 N 0.9746(3) 0.6883(3) -0.0380(3) 0.0329(12) Uani 1 1 d . . . . .
N7 N 0.7269(3) 0.3521(3) 0.9595(3) 0.0320(12) Uani 1 1 d . . . . .
N8 N 0.7597(3) 0.3885(3) 1.0096(3) 0.0386(13) Uani 1 1 d . . . . .
N9 N 0.6960(3) 0.3041(3) 1.0686(2) 0.0301(12) Uani 1 1 d . . . . .
N10 N 0.6693(2) 0.9592(2) 0.6516(3) 0.0292(12) Uani 1 1 d . . . . .
N11 N 0.7183(2) 1.0040(3) 0.6177(3) 0.0307(12) Uani 1 1 d . . . . .
N12 N 0.6206(2) 1.0740(2) 0.6941(2) 0.0265(11) Uani 1 1 d . . . . .
N13 N 0.3979(3) 0.3505(3) 0.9337(3) 0.0338(12) Uani 1 1 d . . . . .
N14 N 0.4355(3) 0.3822(3) 0.9835(3) 0.0379(13) Uani 1 1 d . . . . .
N15 N 0.3612(3) 0.3053(3) 1.0425(3) 0.0343(13) Uani 1 1 d . . . . .
N16 N 0.3405(2) 0.9391(2) 0.6407(2) 0.0275(12) Uani 1 1 d . . . . .
N17 N 0.3884(2) 0.9855(2) 0.6092(2) 0.0288(12) Uani 1 1 d . . . . .
N18 N 0.2866(2) 1.0527(2) 0.6856(2) 0.0267(12) Uani 1 1 d . . . . .
C1 C 0.9867(3) 0.3618(3) 0.4506(3) 0.0244(13) Uani 1 1 d . . . . .
C2 C 0.9871(3) 0.2841(3) 0.4247(3) 0.0186(12) Uani 1 1 d . . . . .
C3 C 0.9190(3) 0.2646(3) 0.4033(3) 0.0312(15) Uani 1 1 d . . . . .
H3A H 0.871133 0.300840 0.405723 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9208(3) 0.1932(3) 0.3786(3) 0.0325(15) Uani 1 1 d . . . . .
H4A H 0.875102 0.181402 0.362991 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9913(3) 0.1393(3) 0.3775(3) 0.0275(14) Uani 1 1 d . . . . .
C6 C 1.0591(3) 0.1562(3) 0.3999(3) 0.0372(16) Uani 1 1 d . . . . .
H6 H 1.105823 0.118784 0.400305 0.045 Uiso 1 1 calc R U . . .
C7 C 1.0579(3) 0.2291(3) 0.4217(3) 0.0289(15) Uani 1 1 d . . . . .
H7A H 1.104563 0.241290 0.434525 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9769(3) -0.0487(3) 0.3635(3) 0.0293(14) Uani 1 1 d . . . . .
C9 C 0.9413(3) -0.1129(3) 0.3853(3) 0.0297(14) Uani 1 1 d . . . . .
C10 C 0.9813(3) -0.1856(3) 0.3632(3) 0.0392(17) Uani 1 1 d . . . . .
H10 H 1.032520 -0.192844 0.337851 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9461(4) -0.2471(3) 0.3784(4) 0.0460(18) Uani 1 1 d . . . . .
H11A H 0.973976 -0.295596 0.364657 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8686(4) -0.2360(4) 0.4143(4) 0.0463(18) Uani 1 1 d . . . . .
H12A H 0.843849 -0.277057 0.422473 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8285(4) -0.1656(4) 0.4377(3) 0.0398(16) Uani 1 1 d . . . . .
H13 H 0.777008 -0.158644 0.462393 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8656(3) -0.1045(3) 0.4243(3) 0.0334(15) Uani 1 1 d . . . . .
C15 C 1.0506(3) 0.0194(3) 0.3042(3) 0.0254(13) Uani 1 1 d . . . . .
C16 C 1.1099(3) 0.0453(3) 0.2521(3) 0.0313(15) Uani 1 1 d . . . . .
C17 C 1.1006(3) 0.1189(3) 0.2256(3) 0.0381(16) Uani 1 1 d . . . . .
H17 H 1.054456 0.154099 0.242487 0.046 Uiso 1 1 calc R U . . .
C18 C 1.1569(4) 0.1428(4) 0.1749(3) 0.0494(19) Uani 1 1 d . . . . .
H18 H 1.148986 0.192469 0.156995 0.059 Uiso 1 1 calc R U . . .
C19 C 1.2258(4) 0.0889(4) 0.1521(4) 0.056(2) Uani 1 1 d . . . . .
H19A H 1.265892 0.104117 0.120150 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2369(4) 0.0161(4) 0.1743(4) 0.0502(19) Uani 1 1 d . . . . .
H20A H 1.283536 -0.018408 0.157078 0.060 Uiso 1 1 calc R U . . .
C21 C 1.1780(3) -0.0080(3) 0.2234(3) 0.0340(15) Uani 1 1 d . . . . .
C22 C 0.9350(3) 0.5583(3) 0.3779(3) 0.0243(13) Uani 1 1 d . . . . .
C23 C 0.9371(3) 0.5812(3) 0.2981(3) 0.0203(12) Uani 1 1 d . . . . .
C24 C 0.8675(3) 0.6179(3) 0.2684(3) 0.0308(14) Uani 1 1 d . . . . .
H24A H 0.818917 0.627066 0.298478 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8690(3) 0.6409(3) 0.1952(3) 0.0358(15) Uani 1 1 d . . . . .
H25 H 0.822539 0.666979 0.176056 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9411(3) 0.6245(3) 0.1511(3) 0.0289(14) Uani 1 1 d . . . . .
C27 C 1.0096(3) 0.5869(3) 0.1779(3) 0.0320(15) Uani 1 1 d . . . . .
H27 H 1.057200 0.575130 0.146536 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0088(3) 0.5664(3) 0.2516(3) 0.0302(14) Uani 1 1 d . . . . .
H28 H 1.056289 0.542589 0.270450 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9271(4) 0.6374(3) -0.0399(3) 0.0351(15) Uani 1 1 d . . . . .
C30 C 0.8976(3) 0.6180(3) -0.1069(3) 0.0355(15) Uani 1 1 d . . . . .
C31 C 0.9272(4) 0.6427(4) -0.1761(3) 0.0407(16) Uani 1 1 d . . . . .
H31 H 0.969794 0.667371 -0.179464 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8945(4) 0.6310(4) -0.2392(4) 0.0494(18) Uani 1 1 d . . . . .
H32 H 0.915306 0.646918 -0.285101 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8304(4) 0.5956(4) -0.2339(4) 0.0470(18) Uani 1 1 d . . . . .
H33 H 0.806370 0.589729 -0.276193 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8019(4) 0.5689(4) -0.1666(4) 0.0489(18) Uani 1 1 d . . . . .
H34 H 0.759730 0.543634 -0.163938 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8352(4) 0.5792(4) -0.1033(4) 0.0409(16) Uani 1 1 d . . . . .
C36 C 0.9834(3) 0.6949(3) 0.0328(3) 0.0286(14) Uani 1 1 d . . . . .
C37 C 1.0257(3) 0.7479(3) 0.0600(3) 0.0252(13) Uani 1 1 d . . . . .
C38 C 1.0110(3) 0.7780(3) 0.1317(3) 0.0337(15) Uani 1 1 d . . . . .
H38 H 0.971917 0.763335 0.165283 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0521(4) 0.8277(4) 0.1529(4) 0.0469(18) Uani 1 1 d . . . . .
H39 H 1.041403 0.846762 0.200791 0.056 Uiso 1 1 calc R U . . .
C40 C 1.1103(4) 0.8505(4) 0.1036(4) 0.054(2) Uani 1 1 d . . . . .
H40 H 1.140242 0.883158 0.119117 0.065 Uiso 1 1 calc R U . . .
C41 C 1.1237(4) 0.8253(4) 0.0330(4) 0.0465(18) Uani 1 1 d . . . . .
H41 H 1.161221 0.842546 -0.000444 0.056 Uiso 1 1 calc R U . . .
C42 C 1.0823(3) 0.7745(4) 0.0102(3) 0.0355(16) Uani 1 1 d . . . . .
C43 C 0.7495(3) 0.4545(3) 0.6587(3) 0.0197(12) Uani 1 1 d . . . . .
C44 C 0.7428(3) 0.4247(3) 0.7370(3) 0.0172(12) Uani 1 1 d . . . . .
C45 C 0.6717(3) 0.4469(3) 0.7832(3) 0.0272(14) Uani 1 1 d . . . . .
H45 H 0.627488 0.478537 0.764902 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6665(3) 0.4223(3) 0.8556(3) 0.0314(15) Uani 1 1 d . . . . .
H46 H 0.618737 0.436967 0.886162 0.038 Uiso 1 1 calc R U . . .
C47 C 0.7317(3) 0.3761(3) 0.8829(3) 0.0283(14) Uani 1 1 d . . . . .
C48 C 0.8027(3) 0.3534(3) 0.8386(3) 0.0324(15) Uani 1 1 d . . . . .
H48 H 0.846780 0.322082 0.857354 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8075(3) 0.3782(3) 0.7653(3) 0.0267(14) Uani 1 1 d . . . . .
H49 H 0.855278 0.363170 0.734750 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7401(3) 0.3570(3) 1.0738(3) 0.0308(14) Uani 1 1 d . . . . .
C51 C 0.7658(3) 0.3778(3) 1.1431(3) 0.0319(14) Uani 1 1 d . . . . .
C52 C 0.7365(3) 0.3512(4) 1.2111(3) 0.0403(17) Uani 1 1 d . . . . .
H52 H 0.697731 0.322033 1.212709 0.048 Uiso 1 1 calc R U . . .
C53 C 0.7633(4) 0.3668(4) 1.2757(4) 0.0513(19) Uani 1 1 d . . . . .
H53 H 0.741610 0.349833 1.320766 0.062 Uiso 1 1 calc R U . . .
C54 C 0.8226(4) 0.4080(4) 1.2739(4) 0.0526(19) Uani 1 1 d . . . . .
H54 H 0.842451 0.417177 1.317597 0.063 Uiso 1 1 calc R U . . .
C55 C 0.8522(4) 0.4352(4) 1.2076(4) 0.0458(17) Uani 1 1 d . . . . .
H55 H 0.892094 0.462963 1.206448 0.055 Uiso 1 1 calc R U . . .
C56 C 0.8232(4) 0.4216(3) 1.1423(3) 0.0391(16) Uani 1 1 d . . . . .
C57 C 0.6892(3) 0.3010(3) 0.9965(3) 0.0283(14) Uani 1 1 d . . . . .
C58 C 0.6486(3) 0.2494(3) 0.9643(3) 0.0288(14) Uani 1 1 d . . . . .
C59 C 0.6626(3) 0.2267(4) 0.8897(3) 0.0411(17) Uani 1 1 d . . . . .
H59 H 0.701008 0.244750 0.858172 0.049 Uiso 1 1 calc R U . . .
C60 C 0.6221(4) 0.1799(4) 0.8629(4) 0.0502(19) Uani 1 1 d . . . . .
H60 H 0.632743 0.165743 0.813435 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5638(4) 0.1522(4) 0.9094(4) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.534383 0.121100 0.890351 0.079 Uiso 1 1 calc R U . . .
C62 C 0.5503(4) 0.1709(4) 0.9823(4) 0.059(2) Uani 1 1 d . . . . .
H62 H 0.512628 0.151400 1.013417 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5924(4) 0.2186(4) 1.0101(4) 0.0457(18) Uani 1 1 d . . . . .
C64 C 0.7062(3) 0.6512(3) 0.5688(3) 0.0200(13) Uani 1 1 d . . . . .
C65 C 0.6961(3) 0.7329(3) 0.5900(3) 0.0193(13) Uani 1 1 d . . . . .
C66 C 0.6382(3) 0.7896(3) 0.5626(3) 0.0256(14) Uani 1 1 d . . . . .
H66 H 0.603904 0.777012 0.531151 0.031 Uiso 1 1 calc R U . . .
C67 C 0.6309(3) 0.8639(3) 0.5810(3) 0.0298(14) Uani 1 1 d . . . . .
H67 H 0.593060 0.901987 0.561096 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6808(3) 0.8816(3) 0.6300(3) 0.0253(14) Uani 1 1 d . . . . .
C69 C 0.7388(3) 0.8270(3) 0.6573(3) 0.0346(16) Uani 1 1 d . . . . .
H69 H 0.772429 0.839723 0.689284 0.041 Uiso 1 1 calc R U . . .
C70 C 0.7471(3) 0.7520(3) 0.6366(3) 0.0329(15) Uani 1 1 d . . . . .
H70 H 0.787192 0.714412 0.654121 0.039 Uiso 1 1 calc R U . . .
C71 C 0.6867(3) 1.0722(3) 0.6443(3) 0.0258(14) Uani 1 1 d . . . . .
C72 C 0.7206(3) 1.1375(3) 0.6244(3) 0.0291(14) Uani 1 1 d . . . . .
C73 C 0.6809(3) 1.2104(3) 0.6485(3) 0.0354(16) Uani 1 1 d . . . . .
H73 H 0.630626 1.216825 0.675563 0.042 Uiso 1 1 calc R U . . .
C74 C 0.7142(4) 1.2719(4) 0.6331(3) 0.0484(18) Uani 1 1 d . . . . .
H74 H 0.685431 1.320106 0.647140 0.058 Uiso 1 1 calc R U . . .
C75 C 0.7916(4) 1.2626(4) 0.5963(4) 0.0471(18) Uani 1 1 d . . . . .
H75 H 0.815575 1.304102 0.588153 0.056 Uiso 1 1 calc R U . . .
C76 C 0.8322(3) 1.1921(4) 0.5721(3) 0.0353(16) Uani 1 1 d . . . . .
H76 H 0.883386 1.186173 0.546856 0.042 Uiso 1 1 calc R U . . .
C77 C 0.7971(3) 1.1290(3) 0.5851(3) 0.0311(15) Uani 1 1 d . . . . .
C78 C 0.6111(3) 1.0036(3) 0.6977(3) 0.0289(14) Uani 1 1 d . . . . .
C79 C 0.5478(3) 0.9764(3) 0.7451(3) 0.0280(14) Uani 1 1 d . . . . .
C80 C 0.5488(4) 0.9013(4) 0.7610(3) 0.050(2) Uani 1 1 d . . . . .
H80 H 0.592065 0.864802 0.740678 0.059 Uiso 1 1 calc R U . . .
C81 C 0.4880(4) 0.8777(4) 0.8059(4) 0.064(2) Uani 1 1 d . . . . .
H81 H 0.490729 0.826587 0.817023 0.077 Uiso 1 1 calc R U . . .
C82 C 0.4231(4) 0.9328(5) 0.8339(4) 0.061(2) Uani 1 1 d . . . . .
H82 H 0.380417 0.918127 0.862469 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4203(4) 1.0069(4) 0.8208(4) 0.054(2) Uani 1 1 d . . . . .
H83 H 0.376239 1.042637 0.841049 0.065 Uiso 1 1 calc R U . . .
C84 C 0.4828(3) 1.0311(4) 0.7770(3) 0.0367(16) Uani 1 1 d . . . . .
C85 C 0.4521(3) 0.4461(3) 0.6333(3) 0.0204(13) Uani 1 1 d . . . . .
C86 C 0.4351(3) 0.4191(3) 0.7115(3) 0.0190(12) Uani 1 1 d . . . . .
C87 C 0.3583(3) 0.4313(3) 0.7475(3) 0.0267(14) Uani 1 1 d . . . . .
H87 H 0.315118 0.454743 0.722185 0.032 Uiso 1 1 calc R U . . .
C88 C 0.3446(3) 0.4094(3) 0.8203(3) 0.0296(15) Uani 1 1 d . . . . .
H88 H 0.292907 0.419729 0.844768 0.036 Uiso 1 1 calc R U . . .
C89 C 0.4086(3) 0.3721(3) 0.8566(3) 0.0280(14) Uani 1 1 d . . . . .
C90 C 0.4853(3) 0.3575(3) 0.8217(3) 0.0311(14) Uani 1 1 d . . . . .
H90 H 0.527981 0.331283 0.846255 0.037 Uiso 1 1 calc R U . . .
C91 C 0.4982(3) 0.3825(3) 0.7493(3) 0.0300(15) Uani 1 1 d . . . . .
H91 H 0.550278 0.374479 0.725778 0.036 Uiso 1 1 calc R U . . .
C92 C 0.4119(3) 0.3532(3) 1.0477(3) 0.0311(15) Uani 1 1 d . . . . .
C93 C 0.4391(3) 0.3704(3) 1.1173(3) 0.0319(15) Uani 1 1 d . . . . .
C94 C 0.4099(4) 0.3402(4) 1.1841(3) 0.0439(17) Uani 1 1 d . . . . .
H94 H 0.370294 0.312122 1.184680 0.053 Uiso 1 1 calc R U . . .
C95 C 0.4396(4) 0.3519(4) 1.2481(4) 0.054(2) Uani 1 1 d . . . . .
H95 H 0.419712 0.332094 1.292529 0.064 Uiso 1 1 calc R U . . .
C96 C 0.4993(4) 0.3931(4) 1.2479(4) 0.0486(18) Uani 1 1 d . . . . .
H96 H 0.519856 0.399916 1.291919 0.058 Uiso 1 1 calc R U . . .
C97 C 0.5281(4) 0.4239(4) 1.1828(4) 0.0441(17) Uani 1 1 d . . . . .
H97 H 0.567570 0.452051 1.182595 0.053 Uiso 1 1 calc R U . . .
C98 C 0.4980(4) 0.4127(4) 1.1180(3) 0.0381(16) Uani 1 1 d . . . . .
C99 C 0.3547(3) 0.3033(3) 0.9711(3) 0.0314(15) Uani 1 1 d . . . . .
C100 C 0.3078(3) 0.2552(3) 0.9398(3) 0.0329(15) Uani 1 1 d . . . . .
C101 C 0.3199(3) 0.2312(4) 0.8668(3) 0.0392(16) Uani 1 1 d . . . . .
H101 H 0.359556 0.246433 0.834427 0.047 Uiso 1 1 calc R U . . .
C102 C 0.2748(4) 0.1858(4) 0.8418(4) 0.0472(18) Uani 1 1 d . . . . .
H102 H 0.284451 0.169581 0.792873 0.057 Uiso 1 1 calc R U . . .
C103 C 0.2140(4) 0.1637(4) 0.8896(4) 0.0512(19) Uani 1 1 d . . . . .
H103 H 0.182151 0.133901 0.872268 0.061 Uiso 1 1 calc R U . . .
C104 C 0.2018(4) 0.1856(4) 0.9606(4) 0.051(2) Uani 1 1 d . . . . .
H104 H 0.161258 0.170829 0.992222 0.062 Uiso 1 1 calc R U . . .
C105 C 0.2485(4) 0.2298(4) 0.9872(3) 0.0398(17) Uani 1 1 d . . . . .
C106 C 0.4098(3) 0.6343(3) 0.5381(3) 0.0229(13) Uani 1 1 d . . . . .
C107 C 0.3909(3) 0.7141(3) 0.5664(3) 0.0213(13) Uani 1 1 d . . . . .
C108 C 0.3174(3) 0.7630(3) 0.5574(3) 0.0269(14) Uani 1 1 d . . . . .
H108 H 0.279082 0.745717 0.534341 0.032 Uiso 1 1 calc R U . . .
C109 C 0.3010(3) 0.8362(3) 0.5820(3) 0.0255(13) Uani 1 1 d . . . . .
H109 H 0.252079 0.868337 0.574956 0.031 Uiso 1 1 calc R U . . .
C110 C 0.3563(3) 0.8621(3) 0.6170(3) 0.0236(13) Uani 1 1 d . . . . .
C111 C 0.4297(3) 0.8153(3) 0.6266(3) 0.0292(14) Uani 1 1 d . . . . .
H111 H 0.467259 0.832895 0.650566 0.035 Uiso 1 1 calc R U . . .
C112 C 0.4466(3) 0.7419(3) 0.6002(3) 0.0288(14) Uani 1 1 d . . . . .
H112 H 0.496627 0.710672 0.605267 0.035 Uiso 1 1 calc R U . . .
C113 C 0.3535(3) 1.0531(3) 0.6372(3) 0.0270(14) Uani 1 1 d . . . . .
C114 C 0.3869(3) 1.1202(3) 0.6194(3) 0.0259(14) Uani 1 1 d . . . . .
C115 C 0.3445(3) 1.1930(3) 0.6412(3) 0.0327(15) Uani 1 1 d . . . . .
H115 H 0.292057 1.199258 0.663670 0.039 Uiso 1 1 calc R U . . .
C116 C 0.3782(4) 1.2544(3) 0.6304(3) 0.0428(18) Uani 1 1 d . . . . .
H116 H 0.348492 1.302101 0.645006 0.051 Uiso 1 1 calc R U . . .
C117 C 0.4567(3) 1.2469(3) 0.5976(3) 0.0393(16) Uani 1 1 d . . . . .
H117 H 0.479850 1.289101 0.590887 0.047 Uiso 1 1 calc R U . . .
C118 C 0.4996(3) 1.1764(3) 0.5753(3) 0.0338(15) Uani 1 1 d . . . . .
H118 H 0.552004 1.170953 0.553015 0.041 Uiso 1 1 calc R U . . .
C119 C 0.4657(3) 1.1135(3) 0.5855(3) 0.0296(14) Uani 1 1 d . . . . .
C120 C 0.2804(3) 0.9808(3) 0.6873(3) 0.0258(14) Uani 1 1 d . . . . .
C121 C 0.2195(3) 0.9521(3) 0.7375(3) 0.0287(14) Uani 1 1 d . . . . .
C122 C 0.2252(4) 0.8764(4) 0.7564(3) 0.0453(19) Uani 1 1 d . . . . .
H122 H 0.269278 0.840796 0.736027 0.054 Uiso 1 1 calc R U . . .
C123 C 0.1681(4) 0.8522(4) 0.8042(4) 0.056(2) Uani 1 1 d . . . . .
H123 H 0.173766 0.800970 0.816612 0.067 Uiso 1 1 calc R U . . .
C124 C 0.1018(4) 0.9049(4) 0.8339(4) 0.051(2) Uani 1 1 d . . . . .
H124 H 0.061793 0.888995 0.865400 0.061 Uiso 1 1 calc R U . . .
C125 C 0.0952(3) 0.9795(4) 0.8170(3) 0.0415(17) Uani 1 1 d . . . . .
H125 H 0.050435 1.014299 0.837537 0.050 Uiso 1 1 calc R U . . .
C126 C 0.1534(3) 1.0056(3) 0.7699(3) 0.0322(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9767(5) 2_766 ?
Gd1 O1 2.336(3) 2_766 ?
Gd1 O2 2.322(3) . ?
Gd1 O5 2.941(3) . ?
Gd1 O5 2.335(4) 2_766 ?
Gd1 O6 2.361(4) . ?
Gd1 O9 2.310(3) . ?
Gd1 O13 2.263(3) . ?
Gd1 O25 2.792(4) . ?
Gd2 O10 2.301(4) . ?
Gd2 O14 2.355(3) . ?
Gd2 O17 2.319(3) . ?
Gd2 O18 2.342(4) 2_666 ?
Gd2 O21 2.310(3) . ?
Gd2 O22 2.368(3) 2_666 ?
Gd2 O25 2.594(4) . ?
O1 C1 1.270(5) . ?
O2 C1 1.263(5) . ?
O3 H3 0.8200 . ?
O3 C14 1.360(6) . ?
O4 H4 0.8200 . ?
O4 C21 1.344(7) . ?
O5 C22 1.270(6) . ?
O6 C22 1.270(5) . ?
O7 H7 0.8200 . ?
O7 C35 1.354(7) . ?
O8 H8 0.8200 . ?
O8 C42 1.355(6) . ?
O9 C43 1.258(5) . ?
O10 C43 1.253(6) . ?
O11 H11 0.8200 . ?
O11 C56 1.358(6) . ?
O12 H12 0.8200 . ?
O12 C63 1.361(7) . ?
O13 C64 1.257(6) . ?
O14 C64 1.253(6) . ?
O15 H15 0.8200 . ?
O15 C77 1.348(6) . ?
O16 H16 0.8200 . ?
O16 C84 1.349(7) . ?
O17 C85 1.263(5) . ?
O18 C85 1.257(6) . ?
O19 H19 0.8200 . ?
O19 C98 1.367(6) . ?
O20 H20 0.8200 . ?
O20 C105 1.364(6) . ?
O21 C106 1.267(6) . ?
O22 C106 1.259(6) . ?
O23 H23 0.8200 . ?
O23 C119 1.361(6) . ?
O24 H24 0.8200 . ?
O24 C126 1.333(6) . ?
O25 H25A 0.93(2) . ?
O25 H25B 0.78(6) . ?
N1 N2 1.370(5) . ?
N1 C5 1.427(6) . ?
N1 C15 1.366(6) . ?
N2 C8 1.333(6) . ?
N3 C8 1.368(6) . ?
N3 C15 1.321(6) . ?
N4 N5 1.371(6) . ?
N4 C26 1.448(7) . ?
N4 C36 1.367(6) . ?
N5 C29 1.326(7) . ?
N6 C29 1.357(6) . ?
N6 C36 1.323(7) . ?
N7 N8 1.373(6) . ?
N7 C47 1.440(7) . ?
N7 C57 1.356(6) . ?
N8 C50 1.321(6) . ?
N9 C50 1.351(6) . ?
N9 C57 1.332(7) . ?
N10 N11 1.373(5) . ?
N10 C68 1.433(6) . ?
N10 C78 1.361(6) . ?
N11 C71 1.317(6) . ?
N12 C71 1.365(6) . ?
N12 C78 1.314(6) . ?
N13 N14 1.374(6) . ?
N13 C89 1.441(7) . ?
N13 C99 1.361(6) . ?
N14 C92 1.319(6) . ?
N15 C92 1.364(6) . ?
N15 C99 1.316(7) . ?
N16 N17 1.365(5) . ?
N16 C110 1.428(6) . ?
N16 C120 1.363(6) . ?
N17 C113 1.327(6) . ?
N18 C113 1.367(6) . ?
N18 C120 1.323(6) . ?
C1 C2 1.491(7) . ?
C2 C3 1.388(6) . ?
C2 C7 1.388(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.372(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.376(7) . ?
C5 C6 1.371(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.446(7) . ?
C9 C10 1.391(7) . ?
C9 C14 1.388(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C11 H11A 0.9300 . ?
C11 C12 1.389(7) . ?
C12 H12A 0.9300 . ?
C12 C13 1.364(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C15 C16 1.452(7) . ?
C16 C17 1.379(8) . ?
C16 C21 1.404(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(8) . ?
C19 H19A 0.9300 . ?
C19 C20 1.341(9) . ?
C20 H20A 0.9300 . ?
C20 C21 1.403(7) . ?
C22 C23 1.489(7) . ?
C23 C24 1.390(7) . ?
C23 C28 1.392(6) . ?
C24 H24A 0.9300 . ?
C24 C25 1.377(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(6) . ?
C26 C27 1.356(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.450(8) . ?
C30 C31 1.396(7) . ?
C30 C35 1.394(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(8) . ?
C36 C37 1.449(7) . ?
C37 C38 1.404(7) . ?
C37 C42 1.401(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.343(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.354(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(8) . ?
C43 C44 1.504(7) . ?
C44 C45 1.391(6) . ?
C44 C49 1.374(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(8) . ?
C47 C48 1.373(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.464(8) . ?
C51 C52 1.390(7) . ?
C51 C56 1.389(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.365(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(8) . ?
C57 C58 1.450(7) . ?
C58 C59 1.407(7) . ?
C58 C63 1.396(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.337(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.399(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.359(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(8) . ?
C64 C65 1.505(7) . ?
C65 C66 1.382(7) . ?
C65 C70 1.384(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.370(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(7) . ?
C68 C69 1.362(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.390(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.440(7) . ?
C72 C73 1.403(7) . ?
C72 C77 1.402(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.361(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.396(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.371(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.400(7) . ?
C78 C79 1.467(7) . ?
C79 C80 1.372(8) . ?
C79 C84 1.403(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.382(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.384(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.340(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.401(7) . ?
C85 C86 1.502(7) . ?
C86 C87 1.379(6) . ?
C86 C91 1.379(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.375(7) . ?
C88 H88 0.9300 . ?
C88 C89 1.380(8) . ?
C89 C90 1.369(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.384(7) . ?
C91 H91 0.9300 . ?
C92 C93 1.460(8) . ?
C93 C94 1.397(7) . ?
C93 C98 1.392(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.361(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.389(8) . ?
C96 H96 0.9300 . ?
C96 C97 1.376(8) . ?
C97 H97 0.9300 . ?
C97 C98 1.373(8) . ?
C99 C100 1.471(7) . ?
C100 C101 1.387(7) . ?
C100 C105 1.400(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.361(8) . ?
C102 H102 0.9300 . ?
C102 C103 1.398(7) . ?
C103 H103 0.9300 . ?
C103 C104 1.341(8) . ?
C104 H104 0.9300 . ?
C104 C105 1.379(8) . ?
C106 C107 1.499(7) . ?
C107 C108 1.396(7) . ?
C107 C112 1.379(7) . ?
C108 H108 0.9300 . ?
C108 C109 1.368(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.367(7) . ?
C110 C111 1.379(7) . ?
C111 H111 0.9300 . ?
C111 C112 1.385(7) . ?
C112 H112 0.9300 . ?
C113 C114 1.458(7) . ?
C114 C115 1.404(7) . ?
C114 C119 1.402(6) . ?
C115 H115 0.9300 . ?
C115 C116 1.356(7) . ?
C116 H116 0.9300 . ?
C116 C117 1.390(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.374(7) . ?
C118 H118 0.9300 . ?
C118 C119 1.381(7) . ?
C120 C121 1.476(7) . ?
C121 C122 1.382(8) . ?
C121 C126 1.407(7) . ?
C122 H122 0.9300 . ?
C122 C123 1.368(7) . ?
C123 H123 0.9300 . ?
C123 C124 1.385(8) . ?
C124 H124 0.9300 . ?
C124 C125 1.353(8) . ?
C125 H125 0.9300 . ?
C125 C126 1.392(7) . ?

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 64.23(8) 2_766 2_766 ?
O1 Gd1 O5 68.38(11) 2_766 . ?
O1 Gd1 O6 85.88(13) 2_766 . ?
O1 Gd1 O25 140.21(13) 2_766 . ?
O2 Gd1 Gd1 71.03(8) . 2_766 ?
O2 Gd1 O1 134.41(11) . 2_766 ?
O2 Gd1 O5 82.41(13) . 2_766 ?
O2 Gd1 O5 70.45(10) . . ?
O2 Gd1 O6 80.62(13) . . ?
O2 Gd1 O25 68.74(12) . . ?
O5 Gd1 Gd1 47.20(8) 2_766 2_766 ?
O5 Gd1 Gd1 35.64(7) . 2_766 ?
O5 Gd1 O1 73.95(12) 2_766 2_766 ?
O5 Gd1 O5 82.83(12) 2_766 . ?
O5 Gd1 O6 130.49(11) 2_766 . ?
O5 Gd1 O25 145.53(13) 2_766 . ?
O6 Gd1 Gd1 83.29(8) . 2_766 ?
O6 Gd1 O5 47.66(10) . . ?
O6 Gd1 O25 64.26(12) . . ?
O9 Gd1 Gd1 129.31(9) . 2_766 ?
O9 Gd1 O1 128.34(13) . 2_766 ?
O9 Gd1 O2 87.00(12) . . ?
O9 Gd1 O5 85.95(12) . 2_766 ?
O9 Gd1 O5 155.90(11) . . ?
O9 Gd1 O6 138.64(12) . . ?
O9 Gd1 O25 74.45(13) . . ?
O13 Gd1 Gd1 143.53(8) . 2_766 ?
O13 Gd1 O1 80.48(11) . 2_766 ?
O13 Gd1 O2 140.50(12) . . ?
O13 Gd1 O5 123.34(12) . . ?
O13 Gd1 O5 132.63(13) . 2_766 ?
O13 Gd1 O6 85.39(13) . . ?
O13 Gd1 O9 79.55(12) . . ?
O13 Gd1 O25 71.89(12) . . ?
O25 Gd1 Gd1 131.32(8) . 2_766 ?
O25 Gd1 O5 103.78(11) . . ?
O10 Gd2 O14 81.27(13) . . ?
O10 Gd2 O17 79.37(12) . . ?
O10 Gd2 O18 145.51(11) . 2_666 ?
O10 Gd2 O21 129.09(12) . . ?
O10 Gd2 O22 89.01(13) . 2_666 ?
O10 Gd2 O25 73.02(13) . . ?
O14 Gd2 O22 145.18(11) . 2_666 ?
O14 Gd2 O25 77.17(12) . . ?
O17 Gd2 O14 129.22(12) . . ?
O17 Gd2 O18 129.99(12) . 2_666 ?
O17 Gd2 O22 80.71(12) . 2_666 ?
O17 Gd2 O25 138.03(14) . . ?
O18 Gd2 O14 89.05(13) 2_666 . ?
O18 Gd2 O22 80.27(13) 2_666 2_666 ?
O18 Gd2 O25 72.56(13) 2_666 . ?
O21 Gd2 O14 82.30(12) . . ?
O21 Gd2 O17 74.79(13) . . ?
O21 Gd2 O18 81.52(12) . 2_666 ?
O21 Gd2 O22 127.87(12) . 2_666 ?
O21 Gd2 O25 146.93(14) . . ?
O22 Gd2 O25 68.01(12) 2_666 . ?
C1 O1 Gd1 145.0(3) . 2_766 ?
C1 O2 Gd1 133.3(3) . . ?
C14 O3 H3 109.5 . . ?
C21 O4 H4 109.5 . . ?
Gd1 O5 Gd1 97.17(12) 2_766 . ?
C22 O5 Gd1 81.9(3) . . ?
C22 O5 Gd1 176.9(3) . 2_766 ?
C22 O6 Gd1 109.7(3) . . ?
C35 O7 H7 109.5 . . ?
C42 O8 H8 109.5 . . ?
C43 O9 Gd1 139.4(3) . . ?
C43 O10 Gd2 157.8(3) . . ?
C56 O11 H11 109.5 . . ?
C63 O12 H12 109.5 . . ?
C64 O13 Gd1 157.1(4) . . ?
C64 O14 Gd2 139.0(3) . . ?
C77 O15 H15 109.5 . . ?
C84 O16 H16 109.5 . . ?
C85 O17 Gd2 147.0(4) . . ?
C85 O18 Gd2 132.4(3) . 2_666 ?
C98 O19 H19 109.5 . . ?
C105 O20 H20 109.5 . . ?
C106 O21 Gd2 173.8(4) . . ?
C106 O22 Gd2 115.1(3) . 2_666 ?
C119 O23 H23 109.5 . . ?
C126 O24 H24 109.5 . . ?
Gd1 O25 H25A 102(4) . . ?
Gd1 O25 H25B 90(5) . . ?
Gd2 O25 Gd1 125.36(15) . . ?
Gd2 O25 H25A 110(3) . . ?
Gd2 O25 H25B 117(5) . . ?
H25A O25 H25B 110(5) . . ?
N2 N1 C5 119.6(4) . . ?
C15 N1 N2 109.1(4) . . ?
C15 N1 C5 130.3(4) . . ?
C8 N2 N1 103.6(4) . . ?
C15 N3 C8 104.9(4) . . ?
N5 N4 C26 118.8(4) . . ?
C36 N4 N5 108.6(5) . . ?
C36 N4 C26 132.1(5) . . ?
C29 N5 N4 104.3(4) . . ?
C36 N6 C29 105.6(5) . . ?
N8 N7 C47 119.2(4) . . ?
C57 N7 N8 108.9(5) . . ?
C57 N7 C47 131.7(5) . . ?
C50 N8 N7 103.7(5) . . ?
C57 N9 C50 104.7(5) . . ?
N11 N10 C68 119.7(4) . . ?
C78 N10 N11 108.2(4) . . ?
C78 N10 C68 131.8(4) . . ?
C71 N11 N10 104.1(4) . . ?
C78 N12 C71 104.5(4) . . ?
N14 N13 C89 118.5(4) . . ?
C99 N13 N14 108.7(5) . . ?
C99 N13 C89 132.8(5) . . ?
C92 N14 N13 103.4(4) . . ?
C99 N15 C92 104.4(5) . . ?
N17 N16 C110 118.6(4) . . ?
C120 N16 N17 108.8(4) . . ?
C120 N16 C110 132.4(4) . . ?
C113 N17 N16 103.6(4) . . ?
C120 N18 C113 103.7(4) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 O1 123.7(5) . . ?
O2 C1 C2 118.4(4) . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 C7 118.5(5) . . ?
C7 C2 C1 119.2(5) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(5) . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 N1 120.6(5) . . ?
C6 C5 N1 118.3(5) . . ?
C6 C5 C4 121.1(5) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7A 119.9 . . ?
N2 C8 N3 113.0(5) . . ?
N2 C8 C9 122.6(5) . . ?
N3 C8 C9 124.3(5) . . ?
C10 C9 C8 119.7(5) . . ?
C14 C9 C8 122.2(5) . . ?
C14 C9 C10 117.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11A 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
O3 C14 C9 122.5(5) . . ?
O3 C14 C13 116.0(5) . . ?
C9 C14 C13 121.5(5) . . ?
N1 C15 C16 125.7(5) . . ?
N3 C15 N1 109.3(4) . . ?
N3 C15 C16 125.0(5) . . ?
C17 C16 C15 123.3(5) . . ?
C17 C16 C21 117.9(5) . . ?
C21 C16 C15 118.7(5) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.9(6) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.9(6) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 H19A 118.6 . . ?
C20 C19 C18 122.7(6) . . ?
C20 C19 H19A 118.6 . . ?
C19 C20 H20A 120.1 . . ?
C19 C20 C21 119.8(6) . . ?
C21 C20 H20A 120.1 . . ?
O4 C21 C16 123.3(5) . . ?
O4 C21 C20 117.1(5) . . ?
C20 C21 C16 119.6(6) . . ?
O5 C22 C23 121.2(5) . . ?
O6 C22 O5 120.6(5) . . ?
O6 C22 C23 118.1(5) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 C28 118.3(5) . . ?
C28 C23 C22 120.9(5) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(6) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 N4 118.6(5) . . ?
C27 C26 N4 119.5(5) . . ?
C27 C26 C25 121.8(5) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
N5 C29 N6 112.6(5) . . ?
N5 C29 C30 123.7(5) . . ?
N6 C29 C30 123.6(5) . . ?
C31 C30 C29 120.5(5) . . ?
C35 C30 C29 120.8(5) . . ?
C35 C30 C31 118.6(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
O7 C35 C30 122.9(6) . . ?
O7 C35 C34 117.1(6) . . ?
C34 C35 C30 120.0(6) . . ?
N4 C36 C37 127.4(5) . . ?
N6 C36 N4 108.8(5) . . ?
N6 C36 C37 123.7(5) . . ?
C38 C37 C36 124.7(5) . . ?
C42 C37 C36 118.0(5) . . ?
C42 C37 C38 117.3(5) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
O8 C42 C37 122.5(5) . . ?
O8 C42 C41 117.1(5) . . ?
C41 C42 C37 120.4(6) . . ?
O9 C43 C44 116.8(5) . . ?
O10 C43 O9 125.3(5) . . ?
O10 C43 C44 117.9(4) . . ?
C45 C44 C43 120.1(5) . . ?
C49 C44 C43 120.9(4) . . ?
C49 C44 C45 119.0(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 N7 120.1(5) . . ?
C46 C47 C48 120.9(5) . . ?
C48 C47 N7 119.0(5) . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.7(5) . . ?
C49 C48 H48 120.6 . . ?
C44 C49 C48 121.1(5) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
N8 C50 N9 113.7(5) . . ?
N8 C50 C51 122.0(5) . . ?
N9 C50 C51 124.3(5) . . ?
C52 C51 C50 121.1(5) . . ?
C56 C51 C50 120.7(5) . . ?
C56 C51 C52 118.1(6) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(6) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(7) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
O11 C56 C51 123.3(6) . . ?
O11 C56 C55 116.6(6) . . ?
C55 C56 C51 120.1(6) . . ?
N7 C57 C58 126.7(5) . . ?
N9 C57 N7 109.1(5) . . ?
N9 C57 C58 124.2(5) . . ?
C59 C58 C57 124.7(5) . . ?
C63 C58 C57 118.4(5) . . ?
C63 C58 C59 116.9(5) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.9(5) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(6) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(6) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
O12 C63 C58 121.4(6) . . ?
O12 C63 C62 117.5(5) . . ?
C62 C63 C58 121.0(6) . . ?
O13 C64 C65 116.8(5) . . ?
O14 C64 O13 124.6(5) . . ?
O14 C64 C65 118.6(4) . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 C70 119.3(5) . . ?
C70 C65 C64 119.2(5) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.9(5) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(5) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 N10 118.1(5) . . ?
C69 C68 N10 120.6(5) . . ?
C69 C68 C67 121.3(5) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.1(5) . . ?
C70 C69 H69 120.4 . . ?
C65 C70 C69 120.3(5) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
N11 C71 N12 113.3(4) . . ?
N11 C71 C72 123.0(5) . . ?
N12 C71 C72 123.7(5) . . ?
C73 C72 C71 121.1(5) . . ?
C77 C72 C71 120.6(5) . . ?
C77 C72 C73 118.0(5) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.6(5) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.9(6) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0(5) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(5) . . ?
C77 C76 H76 119.8 . . ?
O15 C77 C72 123.6(5) . . ?
O15 C77 C76 116.4(5) . . ?
C76 C77 C72 119.9(5) . . ?
N10 C78 C79 124.8(5) . . ?
N12 C78 N10 110.0(4) . . ?
N12 C78 C79 125.2(5) . . ?
C80 C79 C78 124.3(5) . . ?
C80 C79 C84 118.2(5) . . ?
C84 C79 C78 117.5(5) . . ?
C79 C80 H80 118.7 . . ?
C79 C80 C81 122.7(6) . . ?
C81 C80 H80 118.7 . . ?
C80 C81 H81 121.1 . . ?
C80 C81 C82 117.7(7) . . ?
C82 C81 H81 121.1 . . ?
C81 C82 H82 119.2 . . ?
C83 C82 C81 121.5(6) . . ?
C83 C82 H82 119.2 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.8(6) . . ?
C84 C83 H83 119.6 . . ?
O16 C84 C79 124.3(5) . . ?
O16 C84 C83 116.8(6) . . ?
C83 C84 C79 118.9(6) . . ?
O17 C85 C86 116.1(5) . . ?
O18 C85 O17 125.3(5) . . ?
O18 C85 C86 118.6(4) . . ?
C87 C86 C85 122.0(5) . . ?
C91 C86 C85 119.2(4) . . ?
C91 C86 C87 118.7(5) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.0(5) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 120.4 . . ?
C87 C88 C89 119.2(5) . . ?
C89 C88 H88 120.4 . . ?
C88 C89 N13 121.3(5) . . ?
C90 C89 N13 117.6(5) . . ?
C90 C89 C88 121.1(5) . . ?
C89 C90 H90 120.6 . . ?
C89 C90 C91 118.8(5) . . ?
C91 C90 H90 120.6 . . ?
C86 C91 C90 121.1(5) . . ?
C86 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
N14 C92 N15 113.8(5) . . ?
N14 C92 C93 122.4(5) . . ?
N15 C92 C93 123.8(5) . . ?
C94 C93 C92 119.9(5) . . ?
C98 C93 C92 121.0(5) . . ?
C98 C93 C94 118.9(6) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.8(6) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 119.6 . . ?
C94 C95 C96 120.7(6) . . ?
C96 C95 H95 119.6 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.1(6) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 120.3 . . ?
C98 C97 C96 119.4(6) . . ?
C98 C97 H97 120.3 . . ?
O19 C98 C93 122.5(6) . . ?
O19 C98 C97 116.5(6) . . ?
C97 C98 C93 121.0(6) . . ?
N13 C99 C100 127.6(5) . . ?
N15 C99 N13 109.7(5) . . ?
N15 C99 C100 122.7(5) . . ?
C101 C100 C99 124.3(5) . . ?
C101 C100 C105 117.6(5) . . ?
C105 C100 C99 118.1(5) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 C100 121.3(5) . . ?
C102 C101 H101 119.4 . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.9(6) . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(6) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.8(6) . . ?
C105 C104 H104 119.6 . . ?
O20 C105 C100 122.1(6) . . ?
O20 C105 C104 117.4(5) . . ?
C104 C105 C100 120.5(6) . . ?
O21 C106 C107 118.5(5) . . ?
O22 C106 O21 123.0(5) . . ?
O22 C106 C107 118.5(5) . . ?
C108 C107 C106 121.1(5) . . ?
C112 C107 C106 120.9(5) . . ?
C112 C107 C108 117.9(5) . . ?
C107 C108 H108 119.5 . . ?
C109 C108 C107 121.0(5) . . ?
C109 C108 H108 119.5 . . ?
C108 C109 H109 119.9 . . ?
C110 C109 C108 120.2(5) . . ?
C110 C109 H109 119.9 . . ?
C109 C110 N16 120.3(5) . . ?
C109 C110 C111 120.5(5) . . ?
C111 C110 N16 119.1(5) . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.1(5) . . ?
C112 C111 H111 120.4 . . ?
C107 C112 C111 121.3(5) . . ?
C107 C112 H112 119.3 . . ?
C111 C112 H112 119.3 . . ?
N17 C113 N18 113.9(5) . . ?
N17 C113 C114 122.0(5) . . ?
N18 C113 C114 124.1(5) . . ?
C115 C114 C113 121.5(5) . . ?
C119 C114 C113 121.0(5) . . ?
C119 C114 C115 117.3(5) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 C114 121.5(5) . . ?
C116 C115 H115 119.2 . . ?
C115 C116 H116 119.7 . . ?
C115 C116 C117 120.7(5) . . ?
C117 C116 H116 119.7 . . ?
C116 C117 H117 120.4 . . ?
C118 C117 C116 119.1(5) . . ?
C118 C117 H117 120.4 . . ?
C117 C118 H118 119.6 . . ?
C117 C118 C119 120.7(5) . . ?
C119 C118 H118 119.6 . . ?
O23 C119 C114 122.4(5) . . ?
O23 C119 C118 116.9(5) . . ?
C118 C119 C114 120.7(5) . . ?
N16 C120 C121 126.9(5) . . ?
N18 C120 N16 110.1(4) . . ?
N18 C120 C121 122.9(5) . . ?
C122 C121 C120 123.9(5) . . ?
C122 C121 C126 118.4(5) . . ?
C126 C121 C120 117.7(5) . . ?
C121 C122 H122 118.9 . . ?
C123 C122 C121 122.1(6) . . ?
C123 C122 H122 118.9 . . ?
C122 C123 H123 120.4 . . ?
C122 C123 C124 119.2(6) . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 119.9(5) . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 119.1 . . ?
C124 C125 C126 121.9(6) . . ?
C126 C125 H125 119.1 . . ?
O24 C126 C121 124.4(5) . . ?
O24 C126 C125 117.1(5) . . ?
C125 C126 C121 118.5(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
Gd1 O1 C1 O2 -8.2(10) 2_766 . . . ?
Gd1 O1 C1 C2 171.1(4) 2_766 . . . ?
Gd1 O2 C1 O1 -14.3(8) . . . . ?
Gd1 O2 C1 C2 166.3(3) . . . . ?
Gd1 O5 C22 O6 4.1(4) . . . . ?
Gd1 O5 C22 C23 -177.8(5) . . . . ?
Gd1 O6 C22 O5 -5.4(6) . . . . ?
Gd1 O6 C22 C23 176.5(3) . . . . ?
Gd1 O9 C43 O10 30.1(8) . . . . ?
Gd1 O9 C43 C44 -152.1(4) . . . . ?
Gd1 O13 C64 O14 42.9(12) . . . . ?
Gd1 O13 C64 C65 -138.8(7) . . . . ?
Gd2 O10 C43 O9 11.3(13) . . . . ?
Gd2 O10 C43 C44 -166.5(7) . . . . ?
Gd2 O14 C64 O13 14.3(8) . . . . ?
Gd2 O14 C64 C65 -164.0(3) . . . . ?
Gd2 O17 C85 O18 23.4(9) . . . . ?
Gd2 O17 C85 C86 -157.4(4) . . . . ?
Gd2 O18 C85 O17 6.9(8) 2_666 . . . ?
Gd2 O18 C85 C86 -172.3(3) 2_666 . . . ?
Gd2 O22 C106 O21 -2.7(7) 2_666 . . . ?
Gd2 O22 C106 C107 177.1(3) 2_666 . . . ?
O1 C1 C2 C3 -160.6(5) . . . . ?
O1 C1 C2 C7 19.4(7) . . . . ?
O2 C1 C2 C3 18.8(7) . . . . ?
O2 C1 C2 C7 -161.3(5) . . . . ?
O5 C22 C23 C24 -170.7(5) . . . . ?
O5 C22 C23 C28 9.2(8) . . . . ?
O6 C22 C23 C24 7.4(7) . . . . ?
O6 C22 C23 C28 -172.7(4) . . . . ?
O9 C43 C44 C45 158.2(4) . . . . ?
O9 C43 C44 C49 -18.7(7) . . . . ?
O10 C43 C44 C45 -23.9(7) . . . . ?
O10 C43 C44 C49 159.2(5) . . . . ?
O13 C64 C65 C66 154.8(5) . . . . ?
O13 C64 C65 C70 -23.6(7) . . . . ?
O14 C64 C65 C66 -26.9(7) . . . . ?
O14 C64 C65 C70 154.8(5) . . . . ?
O17 C85 C86 C87 156.9(5) . . . . ?
O17 C85 C86 C91 -21.5(7) . . . . ?
O18 C85 C86 C87 -23.8(7) . . . . ?
O18 C85 C86 C91 157.8(5) . . . . ?
O21 C106 C107 C108 172.1(5) . . . . ?
O21 C106 C107 C112 -6.0(8) . . . . ?
O22 C106 C107 C108 -7.7(8) . . . . ?
O22 C106 C107 C112 174.2(5) . . . . ?
N1 N2 C8 N3 -0.6(6) . . . . ?
N1 N2 C8 C9 -177.1(5) . . . . ?
N1 C5 C6 C7 178.2(5) . . . . ?
N1 C15 C16 C17 -24.9(9) . . . . ?
N1 C15 C16 C21 159.3(6) . . . . ?
N2 N1 C5 C4 -60.8(8) . . . . ?
N2 N1 C5 C6 118.9(6) . . . . ?
N2 N1 C15 N3 -2.2(6) . . . . ?
N2 N1 C15 C16 176.9(5) . . . . ?
N2 C8 C9 C10 -171.3(6) . . . . ?
N2 C8 C9 C14 12.6(9) . . . . ?
N3 C8 C9 C10 12.6(9) . . . . ?
N3 C8 C9 C14 -163.5(5) . . . . ?
N3 C15 C16 C17 154.1(6) . . . . ?
N3 C15 C16 C21 -21.8(9) . . . . ?
N4 N5 C29 N6 0.2(7) . . . . ?
N4 N5 C29 C30 -175.9(6) . . . . ?
N4 C26 C27 C28 178.6(5) . . . . ?
N4 C36 C37 C38 -22.4(10) . . . . ?
N4 C36 C37 C42 161.4(6) . . . . ?
N5 N4 C26 C25 -69.9(7) . . . . ?
N5 N4 C26 C27 109.6(6) . . . . ?
N5 N4 C36 N6 -1.1(7) . . . . ?
N5 N4 C36 C37 175.6(5) . . . . ?
N5 C29 C30 C31 -174.4(6) . . . . ?
N5 C29 C30 C35 10.4(10) . . . . ?
N6 C29 C30 C31 9.9(10) . . . . ?
N6 C29 C30 C35 -165.3(6) . . . . ?
N6 C36 C37 C38 153.8(6) . . . . ?
N6 C36 C37 C42 -22.3(9) . . . . ?
N7 N8 C50 N9 -1.1(7) . . . . ?
N7 N8 C50 C51 178.0(5) . . . . ?
N7 C47 C48 C49 -178.5(5) . . . . ?
N7 C57 C58 C59 21.1(10) . . . . ?
N7 C57 C58 C63 -159.9(6) . . . . ?
N8 N7 C47 C46 -100.5(6) . . . . ?
N8 N7 C47 C48 78.1(7) . . . . ?
N8 N7 C57 N9 0.7(6) . . . . ?
N8 N7 C57 C58 -178.3(5) . . . . ?
N8 C50 C51 C52 171.9(6) . . . . ?
N8 C50 C51 C56 -11.3(9) . . . . ?
N9 C50 C51 C52 -9.1(9) . . . . ?
N9 C50 C51 C56 167.7(5) . . . . ?
N9 C57 C58 C59 -157.7(6) . . . . ?
N9 C57 C58 C63 21.2(9) . . . . ?
N10 N11 C71 N12 0.6(6) . . . . ?
N10 N11 C71 C72 178.7(5) . . . . ?
N10 C68 C69 C70 178.5(5) . . . . ?
N10 C78 C79 C80 14.6(10) . . . . ?
N10 C78 C79 C84 -166.6(6) . . . . ?
N11 N10 C68 C67 -99.2(6) . . . . ?
N11 N10 C68 C69 81.1(7) . . . . ?
N11 N10 C78 N12 0.6(6) . . . . ?
N11 N10 C78 C79 -178.8(5) . . . . ?
N11 C71 C72 C73 173.9(6) . . . . ?
N11 C71 C72 C77 -11.0(9) . . . . ?
N12 C71 C72 C73 -8.3(9) . . . . ?
N12 C71 C72 C77 166.8(5) . . . . ?
N12 C78 C79 C80 -164.7(6) . . . . ?
N12 C78 C79 C84 14.1(9) . . . . ?
N13 N14 C92 N15 -0.4(7) . . . . ?
N13 N14 C92 C93 178.7(5) . . . . ?
N13 C89 C90 C91 -175.4(5) . . . . ?
N13 C99 C100 C101 21.7(10) . . . . ?
N13 C99 C100 C105 -160.3(6) . . . . ?
N14 N13 C89 C88 -116.8(6) . . . . ?
N14 N13 C89 C90 60.0(7) . . . . ?
N14 N13 C99 N15 1.8(7) . . . . ?
N14 N13 C99 C100 -177.2(5) . . . . ?
N14 C92 C93 C94 177.8(6) . . . . ?
N14 C92 C93 C98 -6.5(9) . . . . ?
N15 C92 C93 C94 -3.3(9) . . . . ?
N15 C92 C93 C98 172.5(5) . . . . ?
N15 C99 C100 C101 -157.3(6) . . . . ?
N15 C99 C100 C105 20.7(9) . . . . ?
N16 N17 C113 N18 0.8(6) . . . . ?
N16 N17 C113 C114 178.3(5) . . . . ?
N16 C110 C111 C112 -176.6(5) . . . . ?
N16 C120 C121 C122 14.9(9) . . . . ?
N16 C120 C121 C126 -167.6(5) . . . . ?
N17 N16 C110 C109 -115.9(5) . . . . ?
N17 N16 C110 C111 60.9(7) . . . . ?
N17 N16 C120 N18 1.6(6) . . . . ?
N17 N16 C120 C121 -174.3(5) . . . . ?
N17 C113 C114 C115 171.5(5) . . . . ?
N17 C113 C114 C119 -14.1(9) . . . . ?
N18 C113 C114 C115 -11.3(9) . . . . ?
N18 C113 C114 C119 163.1(5) . . . . ?
N18 C120 C121 C122 -160.4(6) . . . . ?
N18 C120 C121 C126 17.1(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C1 C2 C7 C6 178.3(5) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C3 C2 C7 C6 -1.8(8) . . . . ?
C3 C4 C5 N1 179.2(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 -2.1(9) . . . . ?
C5 N1 N2 C8 -168.0(5) . . . . ?
C5 N1 C15 N3 166.0(6) . . . . ?
C5 N1 C15 C16 -15.0(9) . . . . ?
C5 C6 C7 C2 3.3(9) . . . . ?
C7 C2 C3 C4 -0.9(8) . . . . ?
C8 N3 C15 N1 1.7(6) . . . . ?
C8 N3 C15 C16 -177.4(5) . . . . ?
C8 C9 C10 C11 -175.0(6) . . . . ?
C8 C9 C14 O3 -5.2(9) . . . . ?
C8 C9 C14 C13 172.8(6) . . . . ?
C9 C10 C11 C12 1.9(10) . . . . ?
C10 C9 C14 O3 178.5(6) . . . . ?
C10 C9 C14 C13 -3.4(9) . . . . ?
C10 C11 C12 C13 -3.0(10) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C12 C13 C14 O3 -179.5(6) . . . . ?
C12 C13 C14 C9 2.3(10) . . . . ?
C14 C9 C10 C11 1.3(9) . . . . ?
C15 N1 N2 C8 1.7(6) . . . . ?
C15 N1 C5 C4 132.1(6) . . . . ?
C15 N1 C5 C6 -48.2(8) . . . . ?
C15 N3 C8 N2 -0.7(7) . . . . ?
C15 N3 C8 C9 175.7(6) . . . . ?
C15 C16 C17 C18 -178.9(6) . . . . ?
C15 C16 C21 O4 1.2(9) . . . . ?
C15 C16 C21 C20 -178.6(5) . . . . ?
C16 C17 C18 C19 -1.3(10) . . . . ?
C17 C16 C21 O4 -174.9(6) . . . . ?
C17 C16 C21 C20 5.3(9) . . . . ?
C17 C18 C19 C20 3.4(11) . . . . ?
C18 C19 C20 C21 -1.1(12) . . . . ?
C19 C20 C21 O4 176.8(7) . . . . ?
C19 C20 C21 C16 -3.4(10) . . . . ?
C21 C16 C17 C18 -3.0(9) . . . . ?
C22 C23 C24 C25 178.4(5) . . . . ?
C22 C23 C28 C27 179.1(5) . . . . ?
C23 C24 C25 C26 2.2(9) . . . . ?
C24 C23 C28 C27 -1.0(8) . . . . ?
C24 C25 C26 N4 179.0(5) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
C26 N4 N5 C29 -172.4(5) . . . . ?
C26 N4 C36 N6 170.5(6) . . . . ?
C26 N4 C36 C37 -12.8(10) . . . . ?
C26 C27 C28 C23 2.7(9) . . . . ?
C28 C23 C24 C25 -1.5(8) . . . . ?
C29 N6 C36 N4 1.2(7) . . . . ?
C29 N6 C36 C37 -175.7(5) . . . . ?
C29 C30 C31 C32 -173.6(6) . . . . ?
C29 C30 C35 O7 -4.1(10) . . . . ?
C29 C30 C35 C34 172.5(6) . . . . ?
C30 C31 C32 C33 1.2(10) . . . . ?
C31 C30 C35 O7 -179.4(6) . . . . ?
C31 C30 C35 C34 -2.7(9) . . . . ?
C31 C32 C33 C34 -3.0(10) . . . . ?
C32 C33 C34 C35 2.0(10) . . . . ?
C33 C34 C35 O7 177.7(6) . . . . ?
C33 C34 C35 C30 0.9(10) . . . . ?
C35 C30 C31 C32 1.7(10) . . . . ?
C36 N4 N5 C29 0.5(6) . . . . ?
C36 N4 C26 C25 119.2(7) . . . . ?
C36 N4 C26 C27 -61.3(9) . . . . ?
C36 N6 C29 N5 -0.9(7) . . . . ?
C36 N6 C29 C30 175.3(6) . . . . ?
C36 C37 C38 C39 -179.2(6) . . . . ?
C36 C37 C42 O8 2.1(9) . . . . ?
C36 C37 C42 C41 179.5(6) . . . . ?
C37 C38 C39 C40 0.2(10) . . . . ?
C38 C37 C42 O8 -174.3(6) . . . . ?
C38 C37 C42 C41 3.0(9) . . . . ?
C38 C39 C40 C41 2.8(11) . . . . ?
C39 C40 C41 C42 -2.8(11) . . . . ?
C40 C41 C42 O8 177.3(6) . . . . ?
C40 C41 C42 C37 -0.2(11) . . . . ?
C42 C37 C38 C39 -3.1(9) . . . . ?
C43 C44 C45 C46 -177.2(5) . . . . ?
C43 C44 C49 C48 176.9(5) . . . . ?
C44 C45 C46 C47 0.5(8) . . . . ?
C45 C44 C49 C48 0.0(8) . . . . ?
C45 C46 C47 N7 178.2(5) . . . . ?
C45 C46 C47 C48 -0.4(9) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C47 N7 N8 C50 175.7(5) . . . . ?
C47 N7 C57 N9 -174.0(6) . . . . ?
C47 N7 C57 C58 7.1(10) . . . . ?
C47 C48 C49 C44 0.1(8) . . . . ?
C49 C44 C45 C46 -0.3(8) . . . . ?
C50 N9 C57 N7 -1.3(6) . . . . ?
C50 N9 C57 C58 177.7(5) . . . . ?
C50 C51 C52 C53 176.4(6) . . . . ?
C50 C51 C56 O11 4.2(10) . . . . ?
C50 C51 C56 C55 -174.2(6) . . . . ?
C51 C52 C53 C54 -2.1(10) . . . . ?
C52 C51 C56 O11 -178.9(6) . . . . ?
C52 C51 C56 C55 2.6(9) . . . . ?
C52 C53 C54 C55 2.4(11) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C54 C55 C56 O11 179.1(6) . . . . ?
C54 C55 C56 C51 -2.4(10) . . . . ?
C56 C51 C52 C53 -0.4(9) . . . . ?
C57 N7 N8 C50 0.2(6) . . . . ?
C57 N7 C47 C46 73.7(8) . . . . ?
C57 N7 C47 C48 -107.7(7) . . . . ?
C57 N9 C50 N8 1.5(7) . . . . ?
C57 N9 C50 C51 -177.5(5) . . . . ?
C57 C58 C59 C60 -178.8(6) . . . . ?
C57 C58 C63 O12 -3.7(9) . . . . ?
C57 C58 C63 C62 178.2(6) . . . . ?
C58 C59 C60 C61 0.2(11) . . . . ?
C59 C58 C63 O12 175.4(6) . . . . ?
C59 C58 C63 C62 -2.8(10) . . . . ?
C59 C60 C61 C62 -2.2(11) . . . . ?
C60 C61 C62 C63 1.7(12) . . . . ?
C61 C62 C63 O12 -177.4(7) . . . . ?
C61 C62 C63 C58 0.8(12) . . . . ?
C63 C58 C59 C60 2.3(10) . . . . ?
C64 C65 C66 C67 -178.5(4) . . . . ?
C64 C65 C70 C69 -179.7(5) . . . . ?
C65 C66 C67 C68 -2.2(8) . . . . ?
C66 C65 C70 C69 1.9(8) . . . . ?
C66 C67 C68 N10 -176.8(4) . . . . ?
C66 C67 C68 C69 2.9(8) . . . . ?
C67 C68 C69 C70 -1.2(8) . . . . ?
C68 N10 N11 C71 173.6(5) . . . . ?
C68 N10 C78 N12 -172.8(6) . . . . ?
C68 N10 C78 C79 7.8(10) . . . . ?
C68 C69 C70 C65 -1.2(8) . . . . ?
C70 C65 C66 C67 -0.2(8) . . . . ?
C71 N12 C78 N10 -0.2(6) . . . . ?
C71 N12 C78 C79 179.2(5) . . . . ?
C71 C72 C73 C74 176.7(6) . . . . ?
C71 C72 C77 O15 4.5(9) . . . . ?
C71 C72 C77 C76 -174.2(6) . . . . ?
C72 C73 C74 C75 -3.8(10) . . . . ?
C73 C72 C77 O15 179.7(6) . . . . ?
C73 C72 C77 C76 1.0(9) . . . . ?
C73 C74 C75 C76 3.5(10) . . . . ?
C74 C75 C76 C77 -1.1(10) . . . . ?
C75 C76 C77 O15 180.0(6) . . . . ?
C75 C76 C77 C72 -1.2(9) . . . . ?
C77 C72 C73 C74 1.5(9) . . . . ?
C78 N10 N11 C71 -0.7(6) . . . . ?
C78 N10 C68 C67 73.5(8) . . . . ?
C78 N10 C68 C69 -106.2(7) . . . . ?
C78 N12 C71 N11 -0.3(6) . . . . ?
C78 N12 C71 C72 -178.4(6) . . . . ?
C78 C79 C80 C81 179.9(6) . . . . ?
C78 C79 C84 O16 -0.1(9) . . . . ?
C78 C79 C84 C83 178.3(6) . . . . ?
C79 C80 C81 C82 1.8(11) . . . . ?
C80 C79 C84 O16 178.8(6) . . . . ?
C80 C79 C84 C83 -2.8(9) . . . . ?
C80 C81 C82 C83 -2.9(12) . . . . ?
C81 C82 C83 C84 1.1(12) . . . . ?
C82 C83 C84 O16 -179.7(7) . . . . ?
C82 C83 C84 C79 1.8(11) . . . . ?
C84 C79 C80 C81 1.0(10) . . . . ?
C85 C86 C87 C88 -176.7(5) . . . . ?
C85 C86 C91 C90 179.2(5) . . . . ?
C86 C87 C88 C89 -2.6(8) . . . . ?
C87 C86 C91 C90 0.8(8) . . . . ?
C87 C88 C89 N13 177.7(5) . . . . ?
C87 C88 C89 C90 1.0(9) . . . . ?
C88 C89 C90 C91 1.4(8) . . . . ?
C89 N13 N14 C92 178.1(5) . . . . ?
C89 N13 C99 N15 -176.9(6) . . . . ?
C89 N13 C99 C100 4.1(10) . . . . ?
C89 C90 C91 C86 -2.3(9) . . . . ?
C91 C86 C87 C88 1.7(8) . . . . ?
C92 N15 C99 N13 -2.0(7) . . . . ?
C92 N15 C99 C100 177.2(5) . . . . ?
C92 C93 C94 C95 175.4(6) . . . . ?
C92 C93 C98 O19 5.3(9) . . . . ?
C92 C93 C98 C97 -174.9(6) . . . . ?
C93 C94 C95 C96 -0.6(10) . . . . ?
C94 C93 C98 O19 -178.9(6) . . . . ?
C94 C93 C98 C97 1.0(9) . . . . ?
C94 C95 C96 C97 1.2(11) . . . . ?
C95 C96 C97 C98 -0.8(10) . . . . ?
C96 C97 C98 O19 179.6(6) . . . . ?
C96 C97 C98 C93 -0.3(10) . . . . ?
C98 C93 C94 C95 -0.5(10) . . . . ?
C99 N13 N14 C92 -0.9(6) . . . . ?
C99 N13 C89 C88 61.9(9) . . . . ?
C99 N13 C89 C90 -121.3(7) . . . . ?
C99 N15 C92 N14 1.5(7) . . . . ?
C99 N15 C92 C93 -177.6(5) . . . . ?
C99 C100 C101 C102 179.2(6) . . . . ?
C99 C100 C105 O20 -3.4(10) . . . . ?
C99 C100 C105 C104 178.8(6) . . . . ?
C100 C101 C102 C103 1.2(10) . . . . ?
C101 C100 C105 O20 174.7(6) . . . . ?
C101 C100 C105 C104 -3.0(10) . . . . ?
C101 C102 C103 C104 -1.8(10) . . . . ?
C102 C103 C104 C105 -0.1(11) . . . . ?
C103 C104 C105 O20 -175.3(7) . . . . ?
C103 C104 C105 C100 2.5(11) . . . . ?
C105 C100 C101 C102 1.2(10) . . . . ?
C106 C107 C108 C109 -178.8(5) . . . . ?
C106 C107 C112 C111 -179.8(5) . . . . ?
C107 C108 C109 C110 -1.0(8) . . . . ?
C108 C107 C112 C111 2.0(8) . . . . ?
C108 C109 C110 N16 178.0(5) . . . . ?
C108 C109 C110 C111 1.2(8) . . . . ?
C109 C110 C111 C112 0.2(8) . . . . ?
C110 N16 N17 C113 174.1(5) . . . . ?
C110 N16 C120 N18 -173.1(6) . . . . ?
C110 N16 C120 C121 11.1(10) . . . . ?
C110 C111 C112 C107 -1.8(8) . . . . ?
C112 C107 C108 C109 -0.6(8) . . . . ?
C113 N18 C120 N16 -1.0(6) . . . . ?
C113 N18 C120 C121 175.0(5) . . . . ?
C113 C114 C115 C116 174.3(6) . . . . ?
C113 C114 C119 O23 7.4(9) . . . . ?
C113 C114 C119 C118 -173.8(6) . . . . ?
C114 C115 C116 C117 -0.6(10) . . . . ?
C115 C114 C119 O23 -178.0(5) . . . . ?
C115 C114 C119 C118 0.9(8) . . . . ?
C115 C116 C117 C118 0.9(10) . . . . ?
C116 C117 C118 C119 -0.4(9) . . . . ?
C117 C118 C119 O23 178.4(5) . . . . ?
C117 C118 C119 C114 -0.5(9) . . . . ?
C119 C114 C115 C116 -0.3(9) . . . . ?
C120 N16 N17 C113 -1.4(6) . . . . ?
C120 N16 C110 C109 58.3(8) . . . . ?
C120 N16 C110 C111 -124.9(6) . . . . ?
C120 N18 C113 N17 0.1(6) . . . . ?
C120 N18 C113 C114 -177.3(6) . . . . ?
C120 C121 C122 C123 178.8(6) . . . . ?
C120 C121 C126 O24 -0.6(9) . . . . ?
C120 C121 C126 C125 179.7(5) . . . . ?
C121 C122 C123 C124 0.9(11) . . . . ?
C122 C121 C126 O24 177.1(6) . . . . ?
C122 C121 C126 C125 -2.7(9) . . . . ?
C122 C123 C124 C125 -1.7(11) . . . . ?
C123 C124 C125 C126 0.3(11) . . . . ?
C124 C125 C126 O24 -177.9(6) . . . . ?
C124 C125 C126 C121 1.9(10) . . . . ?
C126 C121 C122 C123 1.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.142 0.000 0.000 304.3 1.9 ?
2 -0.068 0.261 0.220 10.2 0.3 ?
3 0.068 0.739 0.780 10.2 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_DFX-Tb
_database_code_depnum_ccdc_archive 'CCDC 2335118'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C252 H174 N36 O51 Tb4'
_chemical_formula_sum            'C252 H174 N36 O51 Tb4'
_chemical_formula_weight         5157.94
_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                   18.0208(4)
_cell_length_b                   18.1390(4)
_cell_length_c                   35.2150(9)
_cell_angle_alpha                82.461(2)
_cell_angle_beta                 77.237(2)
_cell_angle_gamma                88.009(2)
_cell_volume                     11129.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6550
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5212
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  55.00   1.00  139.32    --   16.17 -99.00 120.00   80
  2  ω     -3.00  85.00   1.00  139.32    --   16.17  37.00 -60.00   88
  3  ω    -13.00  88.00   1.00  139.32    --   16.17  19.00  60.00  101
  4  ω    -25.00  55.00   1.00  139.32    --   16.17 -99.00-150.00   80
  5  ω    -25.00  22.00   1.00  139.32    --  -16.64 -99.00 -30.00   47
  6  ω    -25.00  55.00   1.00  139.32    --   16.17 -99.00   0.00   80
  7  ω    -13.00  88.00   1.00  139.32    --   16.17  19.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120195000
_diffrn_orient_matrix_UB_12      0.0374524000
_diffrn_orient_matrix_UB_13      -0.0054998000
_diffrn_orient_matrix_UB_21      -0.0366280000
_diffrn_orient_matrix_UB_22      0.0123665000
_diffrn_orient_matrix_UB_23      0.0090507000
_diffrn_orient_matrix_UB_31      0.0119452000
_diffrn_orient_matrix_UB_32      -0.0005592000
_diffrn_orient_matrix_UB_33      0.0179253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29942
_reflns_number_total             39241
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.477
_refine_diff_density_min         -4.493
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3127
_refine_ls_number_reflns         39241
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      2.357
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+53.2199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.497(13)
 0.503(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H50A,H50B} of O50, {H49A,H49B} of O49
 At 1.5 times of:
  All O(H) groups, {H51A,H51B} of O51, {H51C,H51D} of O51A
3. Restrained distances
 Tb5-O51A
 2.117 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O51) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.001
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O51) = Uanis(O51A)
5. Others
 Fixed Sof: Tb4(0.9) Tb5(0.1) O51(0.9) H51A(0.9) H51B(0.9) O51A(0.1) H51C(0.1)
 H51D(0.1)
6.a Rotating group:
 O51(H51A,H51B), O51A(H51C,H51D)
6.b Secondary CH2 refined with riding coordinates:
 O49(H49A,H49B), O50(H50A,H50B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7A), C11(H11A), C12(H12A), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19A), C20(H20A), C24(H24A), C25(H25), C27(H27A),
 C28(H28A), C30(H30), C31(H31A), C32(H32A), C33(H33), C39(H39A), C40(H40A),
 C41(H41), C42(H42), C45(H45), C46(H46), C48(H48A), C53(H53), C54(H54),
 C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66), C67(H67),
  C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
 C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94),
  C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103), C104(H104),
 C108(H108), C109(H109), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C129(H129), C130(H130), C132(H132), C133(H133), C136(H136), C137(H137),
 C138(H138), C139(H139), C144(H144), C145(H145), C146(H146), C147(H147),
 C150(H150), C151(H151), C153(H153), C154(H154), C157(H157), C158(H158),
 C159(H159), C160(H160), C165(H165), C166(H166), C167(H167), C168(H168),
 C171(H171), C172(H172), C174(H174), C175(H175), C179(H179), C180(H180),
 C181(H181), C182(H182), C185(H185), C186(H186), C187(H187), C188(H188),
 C192(H192), C193(H193), C195(H195), C196(H196), C200(H200), C201(H201),
 C202(H202), C203(H203), C206(H206), C207(H207), C208(H208), C209(H209),
 C213(H213), C214(H214), C216(H216), C217(H217), C220(H220), C221(H221),
 C222(H222), C223(H223), C227(H227), C228(H228), C229(H229), C230(H230),
 C234(H234), C235(H235), C237(H237), C238(H238), C241(H241), C242(H242),
 C243(H243), C244(H244), C248(H248), C249(H249), C250(H250), C251(H251),
 C254(H254)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7), O8(H8), O11(H11), O12(H12), O15(H15), O16(H16),
 O19(H19), O20(H20), O23(H23), O24(H24), O27(H27), O28(H28), O31(H31), O32(H32),
  O35(H35), O36(H36), O39(H39), O40(H40), O43(H43), O44(H44), O47(H47), O48(H48)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.481680 0.460830 0.056450 0.01122(9) Uani 1 1 d . . . . .
Tb2 Tb 0.484410 0.459020 0.190850 0.01255(9) Uani 1 1 d . . . . .
Tb3 Tb 0.514110 0.526140 0.293080 0.01564(10) Uani 1 1 d . . . . .
Tb4 Tb 0.498400 0.489250 0.422440 0.02499(12) Uani 0.9 1 d . . P A 1
Tb5 Tb 0.517500 0.520600 0.437400 0.0524(16) Uani 0.1 1 d D . P A 2
O1 O 0.595250 0.524480 0.039360 0.0194(12) Uani 1 1 d . . . . .
O2 O 0.619620 0.551190 -0.026380 0.0215(13) Uani 1 1 d . . . . .
O3 O 1.034440 0.547030 0.087310 0.0413(17) Uani 1 1 d . . . . .
H3 H 1.002078 0.558393 0.074427 0.062 Uiso 1 1 calc R U . . .
O4 O 1.084180 0.761600 -0.093490 0.0365(16) Uani 1 1 d . . . . .
H4 H 1.092914 0.736733 -0.073754 0.055 Uiso 1 1 calc R U . . .
O5 O 0.466900 0.593310 0.000020 0.0232(13) Uani 1 1 d . . . . .
O6 O 0.433010 0.580860 0.064560 0.0212(13) Uani 1 1 d . . . . .
O7 O 0.445720 1.034820 0.097340 0.055(2) Uani 1 1 d . . . . .
H7 H 0.435398 1.000608 0.086348 0.083 Uiso 1 1 calc R U . . .
O8 O 0.247230 1.063770 -0.047120 0.0442(18) Uani 1 1 d . . . . .
H8 H 0.271178 1.072649 -0.030981 0.066 Uiso 1 1 calc R U . . .
O9 O 0.545950 0.368890 0.087150 0.0215(13) Uani 1 1 d . . . . .
O10 O 0.520980 0.365620 0.152330 0.0218(13) Uani 1 1 d . . . . .
O11 O 0.549460 -0.082410 0.072060 0.056(2) Uani 1 1 d . . . . .
H11 H 0.560651 -0.047332 0.082171 0.084 Uiso 1 1 calc R U . . .
O12 O 0.759710 -0.088540 0.210970 0.066(3) Uani 1 1 d . . . . .
H12 H 0.736988 -0.100451 0.194958 0.099 Uiso 1 1 calc R U . . .
O13 O 0.390120 0.421890 0.109560 0.0241(13) Uani 1 1 d . . . . .
O14 O 0.370380 0.446650 0.171030 0.0227(13) Uani 1 1 d . . . . .
O15 O -0.107980 0.226450 0.260920 0.050(2) Uani 1 1 d . . . . .
H15 H -0.116204 0.249968 0.240723 0.075 Uiso 1 1 calc R U . . .
O16 O -0.062270 0.435100 0.079680 0.0394(17) Uani 1 1 d . . . . .
H16 H -0.029307 0.424411 0.092259 0.059 Uiso 1 1 calc R U . . .
O17 O 0.542790 0.399900 0.290800 0.0249(13) Uani 1 1 d . . . . .
O18 O 0.544390 0.375380 0.229960 0.0266(14) Uani 1 1 d . . . . .
O19 O 0.752140 -0.070520 0.380120 0.061(2) Uani 1 1 d . . . . .
H19 H 0.730210 -0.082772 0.363871 0.092 Uiso 1 1 calc R U . . .
O20 O 0.554760 -0.063080 0.234960 0.061(2) Uani 1 1 d . . . . .
H20 H 0.565772 -0.027952 0.245091 0.092 Uiso 1 1 calc R U . . .
O21 O 0.455320 0.605850 0.253050 0.0318(15) Uani 1 1 d . . . . .
O22 O 0.456120 0.585750 0.191900 0.0213(13) Uani 1 1 d . . . . .
O23 O 0.444110 1.047540 0.259140 0.055(2) Uani 1 1 d . . . . .
H23 H 0.433588 1.012017 0.249148 0.083 Uiso 1 1 calc R U . . .
O24 O 0.243520 1.058110 0.116510 0.058(2) Uani 1 1 d . . . . .
H24 H 0.265254 1.069402 0.133053 0.087 Uiso 1 1 calc R U . . .
O25 O 0.401730 0.448400 0.251310 0.0273(14) Uani 1 1 d . . . . .
O26 O 0.389860 0.477660 0.310930 0.0273(14) Uani 1 1 d . . . . .
O27 O -0.050160 0.431990 0.241270 0.0389(17) Uani 1 1 d . . . . .
H27 H -0.016745 0.423420 0.253750 0.058 Uiso 1 1 calc R U . . .
O28 O -0.087980 0.246530 0.426840 0.062(2) Uani 1 1 d . . . . .
H28 H -0.097137 0.269056 0.406613 0.093 Uiso 1 1 calc R U . . .
O29 O 0.625720 0.540350 0.314610 0.0272(14) Uani 1 1 d . . . . .
O30 O 0.603360 0.537790 0.380100 0.0390(18) Uani 1 1 d . . . . .
O31 O 1.098460 0.755230 0.235990 0.0448(18) Uani 1 1 d . . . . .
H31 H 1.106921 0.731297 0.256032 0.067 Uiso 1 1 calc R U . . .
O32 O 1.052180 0.546380 0.417590 0.054(2) Uani 1 1 d . . . . .
H32 H 1.018858 0.557059 0.405241 0.082 Uiso 1 1 calc R U . . .
O33 O 0.473490 0.613010 0.334640 0.0324(15) Uani 1 1 d . . . . .
O34 O 0.444540 0.598200 0.399420 0.0375(16) Uani 1 1 d . . . . .
O35 O 0.448180 1.055160 0.424930 0.075(3) Uani 1 1 d . . . . .
H35 H 0.435851 1.020360 0.414991 0.112 Uiso 1 1 calc R U . . .
O36 O 0.235480 1.069820 0.286910 0.064(2) Uani 1 1 d . . . . .
H36 H 0.259218 1.080386 0.302799 0.096 Uiso 1 1 calc R U . . .
O37 O 0.564950 0.375700 0.407700 0.0458(18) Uani 1 1 d . . . . .
O38 O 0.528670 0.385730 0.470490 0.053(2) Uani 1 1 d . . . . .
O39 O 0.548300 -0.071630 0.408620 0.074(3) Uani 1 1 d . . . . .
H39 H 0.559634 -0.036213 0.418432 0.111 Uiso 1 1 calc R U . . .
O40 O 0.756580 -0.074270 0.549740 0.072(3) Uani 1 1 d . . . . .
H40 H 0.734060 -0.086577 0.533739 0.108 Uiso 1 1 calc R U . . .
O41 O 0.384920 0.427860 0.424470 0.0476(19) Uani 1 1 d . . . . .
O42 O 0.380180 0.480200 0.477420 0.0450(18) Uani 1 1 d . . . . .
O43 O -0.059750 0.438730 0.418200 0.062(2) Uani 1 1 d . . . . .
H43 H -0.026721 0.429541 0.430879 0.094 Uiso 1 1 calc R U . . .
O44 O -0.100350 0.238650 0.601750 0.068(3) Uani 1 1 d . . . . .
H44 H -0.110333 0.262111 0.581939 0.102 Uiso 1 1 calc R U . . .
O45 O 0.609050 0.506910 0.171420 0.0254(14) Uani 1 1 d . . . . .
O46 O 0.593750 0.532550 0.232560 0.0313(15) Uani 1 1 d . . . . .
O47 O 1.081510 0.756700 0.069630 0.0345(16) Uani 1 1 d . . . . .
H47 H 1.090547 0.731959 0.089331 0.052 Uiso 1 1 calc R U . . .
O48 O 1.043090 0.553080 0.250680 0.0407(17) Uani 1 1 d . . . . .
H48 H 1.010389 0.562403 0.237806 0.061 Uiso 1 1 calc R U . . .
O49 O 0.484150 0.452040 0.358860 0.0288(14) Uani 1 1 d . . . . .
H49A H 0.513400 0.406412 0.356030 0.035 Uiso 1 1 calc R U . B 1
H49B H 0.431222 0.438057 0.363014 0.035 Uiso 1 1 calc R U . C 1
O50 O 0.511140 0.520970 0.119270 0.0198(12) Uani 1 1 d . . . . .
H50A H 0.564962 0.532596 0.112453 0.024 Uiso 1 1 calc R U . . .
H50B H 0.484391 0.568295 0.119678 0.024 Uiso 1 1 calc R U . . .
O51 O 0.529800 0.559500 0.459700 0.0102(11) Uani 0.9 1 d . U P A 1
H51A H 0.493470 0.562120 0.479520 0.015 Uiso 0.9 1 d R U P D 1
H51B H 0.566180 0.539580 0.469250 0.015 Uiso 0.9 1 d R U P E 1
O51A O 0.556180 0.601260 0.482010 0.0102(8) Uani 0.1 1 d D . P A 2
H51C H 0.519350 0.605330 0.501420 0.015 Uiso 0.1 1 d R U P F 2
H51D H 0.591090 0.579620 0.492150 0.015 Uiso 0.1 1 d R U P G 2
N1 N 0.351530 0.924620 0.028610 0.0310(18) Uani 1 1 d . . . . .
N2 N 0.388520 0.971020 0.046820 0.037(2) Uani 1 1 d . . . . .
N3 N 0.311300 1.037150 0.012890 0.0278(17) Uani 1 1 d . . . . .
N4 N 0.039260 0.341130 0.164200 0.0243(16) Uani 1 1 d . . . . .
N5 N -0.005470 0.376520 0.140270 0.0282(17) Uani 1 1 d . . . . .
N6 N -0.075120 0.298300 0.188320 0.0257(16) Uani 1 1 d . . . . .
N7 N 0.382200 0.976640 0.213340 0.036(2) Uani 1 1 d . . . . .
N8 N 0.350080 0.927720 0.194400 0.0301(18) Uani 1 1 d . . . . .
N9 N 0.304190 1.036860 0.177640 0.0304(18) Uani 1 1 d . . . . .
N10 N 0.055770 0.352210 0.325920 0.0323(19) Uani 1 1 d . . . . .
N11 N 0.009240 0.384350 0.302100 0.036(2) Uani 1 1 d . . . . .
N12 N -0.058440 0.311460 0.352930 0.036(2) Uani 1 1 d . . . . .
N13 N 0.348580 0.938190 0.362300 0.040(2) Uani 1 1 d . . . . .
N14 N 0.304730 1.047900 0.345090 0.0343(19) Uani 1 1 d . . . . .
N15 N 0.384340 0.986900 0.378870 0.044(2) Uani 1 1 d . . . . .
N16 N 0.039640 0.354610 0.504050 0.048(2) Uani 1 1 d . . . . .
N17 N -0.004770 0.387910 0.480210 0.053(3) Uani 1 1 d . . . . .
N18 N -0.073630 0.310330 0.529350 0.045(2) Uani 1 1 d . . . . .
N19 N 1.052110 0.689260 -0.019500 0.0242(16) Uani 1 1 d . . . . .
N20 N 0.936820 0.645910 0.002260 0.0247(16) Uani 1 1 d . . . . .
N21 N 0.979730 0.607290 0.025800 0.0298(18) Uani 1 1 d . . . . .
N22 N 0.694070 -0.073430 0.150750 0.0292(18) Uani 1 1 d . . . . .
N23 N 0.611230 -0.013780 0.118470 0.0333(19) Uani 1 1 d . . . . .
N24 N 0.646940 0.036160 0.134610 0.0299(18) Uani 1 1 d . . . . .
N25 N 1.052450 0.681490 0.140570 0.0240(16) Uani 1 1 d . . . . .
N26 N 0.984360 0.604330 0.189970 0.0280(17) Uani 1 1 d . . . . .
N27 N 0.937630 0.637450 0.166510 0.0248(16) Uani 1 1 d . . . . .
N28 N 0.689940 -0.052530 0.319010 0.041(2) Uani 1 1 d . . . . .
N29 N 0.646630 0.057540 0.299330 0.037(2) Uani 1 1 d . . . . .
N30 N 0.614860 0.007170 0.281040 0.038(2) Uani 1 1 d . . . . .
N31 N 0.644420 0.047430 0.471770 0.045(2) Uani 1 1 d . . . . .
N32 N 0.612210 -0.002620 0.454110 0.051(3) Uani 1 1 d . . . . .
N33 N 0.692020 -0.061210 0.489170 0.047(2) Uani 1 1 d . . . . .
N34 N 1.065390 0.682640 0.308380 0.0286(17) Uani 1 1 d . . . . .
N35 N 0.994670 0.604450 0.356610 0.039(2) Uani 1 1 d . . . . .
N36 N 0.950700 0.639630 0.332440 0.0326(19) Uani 1 1 d . . . . .
C1 C 0.637220 0.547930 0.005970 0.0125(16) Uani 1 1 d . . . . .
C2 C 0.715150 0.574520 0.005900 0.0169(17) Uani 1 1 d . . . . .
C3 C 0.734790 0.591430 0.040080 0.028(2) Uani 1 1 d . . . . .
H3A H 0.699031 0.585939 0.063741 0.034 Uiso 1 1 calc R U . . .
C4 C 0.807690 0.616460 0.038820 0.029(2) Uani 1 1 d . . . . .
H4A H 0.819971 0.629738 0.061301 0.035 Uiso 1 1 calc R U . . .
C5 C 0.861330 0.621380 0.004090 0.0214(18) Uani 1 1 d . . . . .
C6 C 0.843780 0.601130 -0.029270 0.029(2) Uani 1 1 d . . . . .
H6 H 0.881133 0.602369 -0.052268 0.035 Uiso 1 1 calc R U . . .
C7 C 0.770620 0.578920 -0.028650 0.0224(19) Uani 1 1 d . . . . .
H7A H 0.758652 0.566923 -0.051462 0.027 Uiso 1 1 calc R U . . .
C8 C 1.048150 0.635180 0.011590 0.0194(18) Uani 1 1 d . . . . .
C9 C 1.113140 0.613110 0.029030 0.0246(19) Uani 1 1 d . . . . .
C10 C 1.103160 0.572760 0.066460 0.028(2) Uani 1 1 d . . . . .
C11 C 1.164870 0.558820 0.084040 0.035(2) Uani 1 1 d . . . . .
H11A H 1.158051 0.533111 0.109197 0.042 Uiso 1 1 calc R U . . .
C12 C 1.237340 0.583500 0.063860 0.041(3) Uani 1 1 d . . . . .
H12A H 1.278587 0.574666 0.075745 0.049 Uiso 1 1 calc R U . . .
C13 C 1.247680 0.620770 0.026510 0.042(3) Uani 1 1 d . . . . .
H13 H 1.296218 0.635371 0.012766 0.051 Uiso 1 1 calc R U . . .
C14 C 1.186600 0.636440 0.009500 0.032(2) Uani 1 1 d . . . . .
H14 H 1.194002 0.663046 -0.015465 0.038 Uiso 1 1 calc R U . . .
C15 C 0.980730 0.695150 -0.024700 0.0239(19) Uani 1 1 d . . . . .
C16 C 0.956070 0.749640 -0.053670 0.027(2) Uani 1 1 d . . . . .
C17 C 0.881250 0.776340 -0.049580 0.035(2) Uani 1 1 d . . . . .
H17 H 0.845284 0.759035 -0.027162 0.042 Uiso 1 1 calc R U . . .
C18 C 0.859310 0.826640 -0.077200 0.046(3) Uani 1 1 d . . . . .
H18 H 0.809277 0.843708 -0.073410 0.055 Uiso 1 1 calc R U . . .
C19 C 0.911590 0.852260 -0.110880 0.053(3) Uani 1 1 d . . . . .
H19A H 0.896222 0.885141 -0.130292 0.064 Uiso 1 1 calc R U . . .
C20 C 0.986440 0.829410 -0.115920 0.042(3) Uani 1 1 d . . . . .
H20A H 1.021691 0.847786 -0.138407 0.051 Uiso 1 1 calc R U . . .
C21 C 1.009240 0.779070 -0.087510 0.030(2) Uani 1 1 d . . . . .
C22 C 0.440350 0.620800 0.031980 0.0192(18) Uani 1 1 d . U . . .
C23 C 0.419160 0.700730 0.030770 0.0147(16) Uani 1 1 d . U . . .
C24 C 0.435260 0.748870 -0.003940 0.0217(18) Uani 1 1 d . . . . .
H24A H 0.461033 0.731393 -0.026973 0.026 Uiso 1 1 calc R U . . .
C25 C 0.413230 0.822710 -0.004520 0.028(2) Uani 1 1 d . . . . .
H25 H 0.424559 0.854864 -0.027843 0.033 Uiso 1 1 calc R U . . .
C26 C 0.374920 0.848310 0.029100 0.0247(19) Uani 1 1 d . . . . .
C27 C 0.359360 0.801920 0.064420 0.027(2) Uani 1 1 d . . . . .
H27A H 0.334734 0.820261 0.087413 0.032 Uiso 1 1 calc R U . . .
C28 C 0.380990 0.727990 0.064960 0.0249(19) Uani 1 1 d . . . . .
H28A H 0.369911 0.696180 0.088411 0.030 Uiso 1 1 calc R U . . .
C29 C 0.305910 0.965160 0.008790 0.0240(19) Uani 1 1 d . . . . .
C30 C 0.223290 0.867410 -0.004820 0.029(2) Uani 1 1 d . . . . .
H30 H 0.239143 0.833111 0.013864 0.034 Uiso 1 1 calc R U . . .
C31 C 0.171910 0.846640 -0.024920 0.041(3) Uani 1 1 d . . . . .
H31A H 0.151150 0.799192 -0.019098 0.049 Uiso 1 1 calc R U . . .
C32 C 0.150910 0.897940 -0.054480 0.047(3) Uani 1 1 d . . . . .
H32A H 0.118409 0.883265 -0.069223 0.056 Uiso 1 1 calc R U . . .
C33 C 0.177940 0.969130 -0.061660 0.044(3) Uani 1 1 d . . . . .
H33 H 0.163862 1.002479 -0.081283 0.053 Uiso 1 1 calc R U . . .
C34 C 0.225980 0.991620 -0.039910 0.032(2) Uani 1 1 d . . . . .
C35 C 0.252160 0.940240 -0.012280 0.0217(18) Uani 1 1 d . . . . .
C36 C 0.362390 1.037080 0.036560 0.030(2) Uani 1 1 d . . . . .
C37 C 0.381390 1.104540 0.050760 0.029(2) Uani 1 1 d . . . . .
C38 C 0.419140 1.099020 0.081620 0.036(2) Uani 1 1 d . . . . .
C39 C 0.429680 1.163810 0.097510 0.048(3) Uani 1 1 d . . . . .
H39A H 0.455033 1.160873 0.117979 0.057 Uiso 1 1 calc R U . . .
C40 C 0.403690 1.230440 0.083640 0.041(3) Uani 1 1 d . . . . .
H40A H 0.409866 1.272202 0.095364 0.049 Uiso 1 1 calc R U . . .
C41 C 0.367850 1.237770 0.052140 0.044(3) Uani 1 1 d . . . . .
H41 H 0.351715 1.283976 0.042001 0.053 Uiso 1 1 calc R U . . .
C42 C 0.356950 1.173450 0.036290 0.038(2) Uani 1 1 d . . . . .
H42 H 0.332582 1.177046 0.015426 0.045 Uiso 1 1 calc R U . . .
C43 C 0.544330 0.337370 0.121990 0.0143(16) Uani 1 1 d . . . . .
C44 C 0.573650 0.258360 0.125380 0.0160(17) Uani 1 1 d . . . . .
C45 C 0.552480 0.213360 0.160630 0.0223(18) Uani 1 1 d . . . . .
H45 H 0.522380 0.232388 0.182217 0.027 Uiso 1 1 calc R U . . .
C46 C 0.576410 0.138760 0.163910 0.030(2) Uani 1 1 d . . . . .
H46 H 0.560982 0.107621 0.187351 0.036 Uiso 1 1 calc R U . . .
C47 C 0.623200 0.112150 0.131860 0.0237(19) Uani 1 1 d . . . . .
C48 C 0.645850 0.157890 0.096880 0.028(2) Uani 1 1 d . . . . .
H48A H 0.677848 0.139740 0.075561 0.034 Uiso 1 1 calc R U . . .
C51 C 0.623300 -0.146520 0.115600 0.032(2) Uani 1 1 d . . . . .
C52 C 0.579160 -0.145130 0.087170 0.036(2) Uani 1 1 d . . . . .
C53 C 0.566380 -0.210800 0.073260 0.044(3) Uani 1 1 d . . . . .
H53 H 0.538388 -0.209671 0.053942 0.052 Uiso 1 1 calc R U . . .
C54 C 0.594660 -0.277290 0.087750 0.048(3) Uani 1 1 d . . . . .
H54 H 0.586198 -0.320688 0.077951 0.057 Uiso 1 1 calc R U . . .
C55 C 0.634450 -0.280100 0.115970 0.051(3) Uani 1 1 d . . . . .
H55 H 0.652353 -0.325667 0.125895 0.061 Uiso 1 1 calc R U . . .
C56 C 0.649310 -0.215600 0.130610 0.041(3) Uani 1 1 d . . . . .
H56 H 0.676497 -0.218459 0.150345 0.049 Uiso 1 1 calc R U . . .
C57 C 0.697220 -0.001080 0.154000 0.025(2) Uani 1 1 d . . . . .
C58 C 0.747970 0.031510 0.174270 0.030(2) Uani 1 1 d . . . . .
C59 C 0.771630 0.105510 0.166170 0.036(2) Uani 1 1 d . . . . .
H59 H 0.754966 0.137050 0.146675 0.043 Uiso 1 1 calc R U . . .
C60 C 0.818900 0.132040 0.186530 0.049(3) Uani 1 1 d . . . . .
H60 H 0.835830 0.180892 0.180196 0.059 Uiso 1 1 calc R U . . .
C61 C 0.841650 0.086470 0.216530 0.064(4) Uani 1 1 d . . . . .
H61 H 0.871179 0.105462 0.231517 0.077 Uiso 1 1 calc R U . . .
C62 C 0.820940 0.014230 0.224080 0.061(4) Uani 1 1 d . . . . .
H62 H 0.838090 -0.016372 0.243743 0.074 Uiso 1 1 calc R U . . .
C63 C 0.774860 -0.015420 0.203310 0.044(3) Uani 1 1 d . . . . .
C64 C 0.348330 0.426950 0.142620 0.0163(17) Uani 1 1 d . . . . .
C65 C 0.266340 0.404930 0.148450 0.0171(17) Uani 1 1 d . . . . .
C66 C 0.210220 0.432040 0.177190 0.0228(19) Uani 1 1 d . . . . .
H66 H 0.223229 0.463453 0.193515 0.027 Uiso 1 1 calc R U . . .
C67 C 0.136010 0.412600 0.181480 0.028(2) Uani 1 1 d . . . . .
H67 H 0.098324 0.431997 0.200171 0.034 Uiso 1 1 calc R U . . .
C68 C 0.116950 0.364210 0.158100 0.0216(18) Uani 1 1 d . . . . .
C69 C 0.171210 0.336280 0.129330 0.031(2) Uani 1 1 d . . . . .
H69 H 0.157821 0.303884 0.113596 0.037 Uiso 1 1 calc R U . . .
C70 C 0.246000 0.357600 0.124440 0.026(2) Uani 1 1 d . . . . .
H70 H 0.283193 0.340072 0.104845 0.031 Uiso 1 1 calc R U . . .
C71 C -0.004190 0.294180 0.193330 0.026(2) Uani 1 1 d . . . . .
C72 C 0.021490 0.246140 0.224350 0.028(2) Uani 1 1 d . . . . .
C73 C 0.098070 0.227870 0.222410 0.045(3) Uani 1 1 d . . . . .
H73 H 0.134181 0.246296 0.200287 0.054 Uiso 1 1 calc R U . . .
C74 C 0.121660 0.182960 0.252620 0.058(3) Uani 1 1 d . . . . .
H74 H 0.172911 0.171228 0.250636 0.070 Uiso 1 1 calc R U . . .
C75 C 0.068650 0.155960 0.285500 0.060(3) Uani 1 1 d . . . . .
H75 H 0.084286 0.127763 0.306388 0.073 Uiso 1 1 calc R U . . .
C76 C -0.007450 0.170510 0.287610 0.056(3) Uani 1 1 d . . . . .
H76 H -0.043155 0.150540 0.309541 0.067 Uiso 1 1 calc R U . . .
C77 C -0.031610 0.215130 0.257020 0.036(2) Uani 1 1 d . . . . .
C78 C -0.073950 0.348750 0.155760 0.0248(19) Uani 1 1 d . . . . .
C79 C -0.139680 0.368200 0.139180 0.0248(19) Uani 1 1 d . . . . .
C80 C -0.212100 0.345170 0.158990 0.032(2) Uani 1 1 d . . . . .
H80 H -0.218772 0.319424 0.184134 0.038 Uiso 1 1 calc R U . . .
C81 C -0.273880 0.359280 0.142570 0.040(3) Uani 1 1 d . . . . .
H81 H -0.322078 0.343984 0.156504 0.048 Uiso 1 1 calc R U . . .
C82 C -0.263800 0.396840 0.104720 0.038(2) Uani 1 1 d . . . . .
H82 H -0.305511 0.405489 0.093178 0.045 Uiso 1 1 calc R U . . .
C83 C -0.192660 0.421550 0.083960 0.034(2) Uani 1 1 d . . . . .
H83 H -0.186667 0.446836 0.058741 0.041 Uiso 1 1 calc R U . . .
C84 C -0.130520 0.408240 0.101120 0.027(2) Uani 1 1 d . . . . .
C85 C 0.553680 0.356670 0.264440 0.0200(18) Uani 1 1 d . . . . .
C86 C 0.580720 0.279710 0.274580 0.0203(18) Uani 1 1 d . . . . .
C87 C 0.567680 0.245830 0.313340 0.030(2) Uani 1 1 d . . . . .
H87 H 0.544650 0.272618 0.333629 0.036 Uiso 1 1 calc R U . . .
C88 C 0.588770 0.172900 0.321670 0.032(2) Uani 1 1 d . . . . .
H88 H 0.577458 0.149394 0.347356 0.039 Uiso 1 1 calc R U . . .
C89 C 0.627010 0.134750 0.291470 0.032(2) Uani 1 1 d . . . . .
C90 C 0.641880 0.167190 0.253870 0.035(2) Uani 1 1 d . . . . .
H90 H 0.668263 0.141028 0.234009 0.042 Uiso 1 1 calc R U . . .
C91 C 0.617510 0.240470 0.244730 0.029(2) Uani 1 1 d . . . . .
H91 H 0.626091 0.262404 0.218760 0.035 Uiso 1 1 calc R U . . .
C92 C 0.692920 0.018820 0.321110 0.032(2) Uani 1 1 d . . . . .
C93 C 0.740930 0.050360 0.343840 0.032(2) Uani 1 1 d . . . . .
C94 C 0.766240 0.124240 0.335850 0.039(2) Uani 1 1 d . . . . .
H94 H 0.752433 0.155850 0.315508 0.047 Uiso 1 1 calc R U . . .
C95 C 0.811630 0.150210 0.358110 0.047(3) Uani 1 1 d . . . . .
H95 H 0.827249 0.199531 0.353184 0.057 Uiso 1 1 calc R U . . .
C96 C 0.833640 0.102910 0.387570 0.058(3) Uani 1 1 d . . . . .
H96 H 0.863997 0.120556 0.402569 0.069 Uiso 1 1 calc R U . . .
C97 C 0.811290 0.030250 0.394980 0.055(3) Uani 1 1 d . . . . .
H97 H 0.825930 -0.001002 0.415205 0.066 Uiso 1 1 calc R U . . .
C98 C 0.766800 0.002790 0.372460 0.040(3) Uani 1 1 d . . . . .
C99 C 0.641770 -0.057600 0.293520 0.033(2) Uani 1 1 d . . . . .
C100 C 0.625160 -0.126710 0.280480 0.040(3) Uani 1 1 d . . . . .
C101 C 0.653100 -0.194400 0.295740 0.051(3) Uani 1 1 d . . . . .
H101 H 0.679367 -0.196108 0.315798 0.061 Uiso 1 1 calc R U . . .
C102 C 0.641350 -0.259320 0.280710 0.058(3) Uani 1 1 d . . . . .
H102 H 0.659527 -0.304562 0.290873 0.069 Uiso 1 1 calc R U . . .
C103 C 0.603740 -0.256660 0.251510 0.058(3) Uani 1 1 d . . . . .
H103 H 0.597415 -0.300153 0.241258 0.070 Uiso 1 1 calc R U . . .
C104 C 0.574860 -0.191830 0.236720 0.047(3) Uani 1 1 d . . . . .
H104 H 0.548061 -0.192036 0.216992 0.056 Uiso 1 1 calc R U . . .
C105 C 0.584370 -0.125900 0.250270 0.040(3) Uani 1 1 d . . . . .
C106 C 0.445810 0.625990 0.218990 0.0195(18) Uani 1 1 d . . . . .
C107 C 0.418770 0.704090 0.211090 0.0170(17) Uani 1 1 d . . . . .
C108 C 0.381650 0.740480 0.242370 0.029(2) Uani 1 1 d . . . . .
H108 H 0.372175 0.714995 0.267636 0.034 Uiso 1 1 calc R U . . .
C109 C 0.358500 0.813880 0.236680 0.032(2) Uani 1 1 d . . . . .
H109 H 0.334358 0.837796 0.257915 0.039 Uiso 1 1 calc R U . . .
C110 C 0.371680 0.850950 0.199210 0.026(2) Uani 1 1 d . . . . .
C111 C 0.408510 0.817030 0.167870 0.028(2) Uani 1 1 d . . . . .
H111 H 0.417758 0.843298 0.142790 0.034 Uiso 1 1 calc R U . . .
C112 C 0.432180 0.743650 0.173250 0.0234(19) Uani 1 1 d . . . . .
H112 H 0.456935 0.720643 0.151795 0.028 Uiso 1 1 calc R U . . .
C113 C 0.302220 0.965280 0.174280 0.027(2) Uani 1 1 d . . . . .
C114 C 0.253110 0.935170 0.151940 0.032(2) Uani 1 1 d . . . . .
C115 C 0.228430 0.861720 0.158950 0.035(2) Uani 1 1 d . . . . .
H115 H 0.242860 0.828945 0.178688 0.043 Uiso 1 1 calc R U . . .
C116 C 0.182750 0.837920 0.136620 0.045(3) Uani 1 1 d . . . . .
H116 H 0.166084 0.788937 0.141442 0.055 Uiso 1 1 calc R U . . .
C117 C 0.161080 0.886190 0.106860 0.054(3) Uani 1 1 d . . . . .
H117 H 0.131849 0.868882 0.091211 0.065 Uiso 1 1 calc R U . . .
C118 C 0.182680 0.958990 0.100590 0.048(3) Uani 1 1 d . . . . .
H118 H 0.167067 0.991509 0.081117 0.057 Uiso 1 1 calc R U . . .
C119 C 0.228230 0.984640 0.123420 0.037(2) Uani 1 1 d . . . . .
C120 C 0.352720 1.040930 0.202460 0.030(2) Uani 1 1 d . . . . .
C121 C 0.369730 1.109790 0.215160 0.029(2) Uani 1 1 d . . . . .
C122 C 0.339600 1.177480 0.201070 0.041(3) Uani 1 1 d . . . . .
H122 H 0.312232 1.179033 0.181468 0.049 Uiso 1 1 calc R U . . .
C123 C 0.350500 1.243300 0.216420 0.049(3) Uani 1 1 d . . . . .
H123 H 0.330463 1.288253 0.207089 0.059 Uiso 1 1 calc R U . . .
C124 C 0.391560 1.240090 0.245660 0.046(3) Uani 1 1 d . . . . .
H124 H 0.398148 1.283003 0.256354 0.056 Uiso 1 1 calc R U . . .
C125 C 0.421870 1.175390 0.258630 0.038(2) Uani 1 1 d . . . . .
H125 H 0.450497 1.174805 0.277643 0.046 Uiso 1 1 calc R U . . .
C126 C 0.411640 1.109600 0.244460 0.033(2) Uani 1 1 d . . . . .
C127 C 0.363190 0.452350 0.285740 0.0209(18) Uani 1 1 d . . . . .
C128 C 0.283340 0.423890 0.296450 0.0184(17) Uani 1 1 d . . . . .
C129 C 0.237820 0.433830 0.332610 0.029(2) Uani 1 1 d . . . . .
H129 H 0.257312 0.457236 0.350239 0.035 Uiso 1 1 calc R U . . .
C130 C 0.162900 0.408910 0.342710 0.032(2) Uani 1 1 d . . . . .
H130 H 0.132770 0.414739 0.367239 0.039 Uiso 1 1 calc R U . . .
C131 C 0.133640 0.375700 0.316340 0.027(2) Uani 1 1 d . . . . .
C132 C 0.177810 0.365360 0.280420 0.033(2) Uani 1 1 d . . . . .
H132 H 0.158028 0.341827 0.262936 0.040 Uiso 1 1 calc R U . . .
C133 C 0.252320 0.390320 0.270370 0.026(2) Uani 1 1 d . . . . .
H133 H 0.281978 0.384453 0.245737 0.031 Uiso 1 1 calc R U . . .
C134 C 0.014090 0.307720 0.355950 0.033(2) Uani 1 1 d . . . . .
C135 C 0.041320 0.260300 0.386430 0.039(2) Uani 1 1 d . . . . .
C136 C 0.116830 0.236170 0.382730 0.047(3) Uani 1 1 d . . . . .
H136 H 0.152028 0.252554 0.359836 0.057 Uiso 1 1 calc R U . . .
C137 C 0.141180 0.189290 0.411490 0.063(4) Uani 1 1 d . . . . .
H137 H 0.191465 0.173047 0.408033 0.076 Uiso 1 1 calc R U . . .
C138 C 0.088160 0.166850 0.446000 0.073(4) Uani 1 1 d . . . . .
H138 H 0.104508 0.136784 0.466100 0.087 Uiso 1 1 calc R U . . .
C139 C 0.012960 0.187150 0.451620 0.066(4) Uani 1 1 d . . . . .
H139 H -0.020778 0.171942 0.475225 0.079 Uiso 1 1 calc R U . . .
C140 C -0.011970 0.231020 0.421280 0.048(3) Uani 1 1 d . . . . .
C141 C -0.058650 0.358010 0.319760 0.030(2) Uani 1 1 d . . . . .
C142 C -0.125650 0.375710 0.303040 0.031(2) Uani 1 1 d . . . . .
C143 C -0.118240 0.408810 0.264290 0.032(2) Uani 1 1 d . . . . .
C144 C -0.181100 0.418480 0.246920 0.037(2) Uani 1 1 d . . . . .
H144 H -0.175223 0.438318 0.220710 0.045 Uiso 1 1 calc R U . . .
C145 C -0.252380 0.398000 0.269420 0.046(3) Uani 1 1 d . . . . .
H145 H -0.294827 0.405726 0.258398 0.056 Uiso 1 1 calc R U . . .
C146 C -0.261290 0.365830 0.308530 0.052(3) Uani 1 1 d . . . . .
H146 H -0.309220 0.351174 0.323128 0.062 Uiso 1 1 calc R U . . .
C147 C -0.198780 0.355910 0.325380 0.045(3) Uani 1 1 d . . . . .
H147 H -0.204978 0.336061 0.351604 0.054 Uiso 1 1 calc R U . . .
C148 C 0.634230 0.531680 0.198550 0.0200(18) Uani 1 1 d . . . . .
C149 C 0.713090 0.560920 0.189430 0.0166(17) Uani 1 1 d . . . . .
C150 C 0.764160 0.551120 0.154240 0.026(2) Uani 1 1 d . . . . .
H150 H 0.747723 0.528007 0.135531 0.031 Uiso 1 1 calc R U . . .
C151 C 0.837850 0.574870 0.146790 0.027(2) Uani 1 1 d . . . . .
H151 H 0.871825 0.565750 0.123838 0.032 Uiso 1 1 calc R U . . .
C152 C 0.861300 0.612590 0.173750 0.0223(19) Uani 1 1 d . . . . .
C153 C 0.812070 0.623740 0.208970 0.031(2) Uani 1 1 d . . . . .
H153 H 0.828158 0.648595 0.227166 0.038 Uiso 1 1 calc R U . . .
C154 C 0.738180 0.596870 0.216380 0.026(2) Uani 1 1 d . . . . .
H154 H 0.704992 0.603293 0.240020 0.031 Uiso 1 1 calc R U . . .
C155 C 0.979300 0.684330 0.136970 0.0236(19) Uani 1 1 d . . . . .
C156 C 0.952490 0.733870 0.106820 0.028(2) Uani 1 1 d . . . . .
C157 C 0.875960 0.752580 0.109290 0.043(3) Uani 1 1 d . . . . .
H157 H 0.839923 0.731752 0.130851 0.051 Uiso 1 1 calc R U . . .
C158 C 0.852520 0.800340 0.081120 0.051(3) Uani 1 1 d . . . . .
H158 H 0.801129 0.811882 0.083575 0.061 Uiso 1 1 calc R U . . .
C159 C 0.905510 0.831890 0.048640 0.048(3) Uani 1 1 d . . . . .
H159 H 0.889595 0.863865 0.029061 0.058 Uiso 1 1 calc R U . . .
C160 C 0.981040 0.815780 0.045570 0.041(3) Uani 1 1 d . . . . .
H160 H 1.016257 0.837069 0.023778 0.049 Uiso 1 1 calc R U . . .
C161 C 1.006220 0.768110 0.074450 0.028(2) Uani 1 1 d . . . . .
C162 C 1.052660 0.631910 0.173580 0.0252(19) Uani 1 1 d . . . . .
C163 C 1.118980 0.614930 0.190030 0.026(2) Uani 1 1 d . . . . .
C164 C 1.111010 0.578130 0.229060 0.029(2) Uani 1 1 d . . . . .
C165 C 1.173020 0.568700 0.245650 0.034(2) Uani 1 1 d . . . . .
H165 H 1.167269 0.546509 0.271473 0.041 Uiso 1 1 calc R U . . .
C166 C 1.244680 0.591970 0.224290 0.038(2) Uani 1 1 d . . . . .
H166 H 1.286349 0.585374 0.235976 0.046 Uiso 1 1 calc R U . . .
C167 C 1.254390 0.624910 0.185720 0.039(3) Uani 1 1 d . . . . .
H167 H 1.302527 0.638769 0.171086 0.047 Uiso 1 1 calc R U . . .
C168 C 1.190830 0.636870 0.169290 0.032(2) Uani 1 1 d . . . . .
H168 H 1.196861 0.660247 0.143673 0.038 Uiso 1 1 calc R U . . .
C169 C 0.449290 0.637330 0.367390 0.0225(19) Uani 1 1 d . . . . .
C170 C 0.423640 0.716250 0.366240 0.027(2) Uani 1 1 d . . . . .
C171 C 0.381750 0.743140 0.400000 0.040(2) Uani 1 1 d . . . . .
H171 H 0.370404 0.711496 0.423501 0.047 Uiso 1 1 calc R U . . .
C172 C 0.357220 0.815420 0.398920 0.043(3) Uani 1 1 d . . . . .
H172 H 0.329458 0.833024 0.421512 0.052 Uiso 1 1 calc R U . . .
C173 C 0.374370 0.862490 0.363470 0.032(2) Uani 1 1 d . . . . .
C174 C 0.416640 0.838080 0.329880 0.040(2) Uani 1 1 d . . . . .
H174 H 0.428595 0.870192 0.306565 0.048 Uiso 1 1 calc R U . . .
C175 C 0.441020 0.764800 0.331470 0.033(2) Uani 1 1 d . . . . .
H175 H 0.469526 0.747649 0.308917 0.040 Uiso 1 1 calc R U . . .
C176 C 0.356920 1.052340 0.367370 0.041(3) Uani 1 1 d . . . . .
C177 C 0.377800 1.119820 0.379560 0.041(3) Uani 1 1 d . . . . .
C178 C 0.419930 1.119980 0.409110 0.051(3) Uani 1 1 d . . . . .
C179 C 0.432460 1.185530 0.421980 0.061(4) Uani 1 1 d . . . . .
H179 H 0.459911 1.184678 0.441509 0.073 Uiso 1 1 calc R U . . .
C180 C 0.405840 1.252490 0.407010 0.068(4) Uani 1 1 d . . . . .
H180 H 0.414702 1.296231 0.416386 0.082 Uiso 1 1 calc R U . . .
C181 C 0.366790 1.253610 0.378590 0.059(3) Uani 1 1 d . . . . .
H181 H 0.349158 1.298893 0.368157 0.071 Uiso 1 1 calc R U . . .
C182 C 0.352150 1.189910 0.364500 0.047(3) Uani 1 1 d . . . . .
H182 H 0.324970 1.192821 0.344761 0.057 Uiso 1 1 calc R U . . .
C183 C 0.300660 0.976590 0.341610 0.032(2) Uani 1 1 d . . . . .
C184 C 0.249940 0.946340 0.320770 0.032(2) Uani 1 1 d . . . . .
C185 C 0.228020 0.872210 0.326970 0.039(2) Uani 1 1 d . . . . .
H185 H 0.244665 0.839185 0.345913 0.046 Uiso 1 1 calc R U . . .
C186 C 0.181310 0.847670 0.304850 0.048(3) Uani 1 1 d . . . . .
H186 H 0.165925 0.798290 0.309334 0.057 Uiso 1 1 calc R U . . .
C187 C 0.157560 0.895870 0.276310 0.059(3) Uani 1 1 d . . . . .
H187 H 0.128332 0.878084 0.260801 0.071 Uiso 1 1 calc R U . . .
C188 C 0.176030 0.968670 0.270450 0.058(3) Uani 1 1 d . . . . .
H188 H 0.158432 1.000806 0.251487 0.070 Uiso 1 1 calc R U . . .
C189 C 0.221700 0.995770 0.292940 0.043(3) Uani 1 1 d . . . . .
C190 C 0.646160 0.547450 0.345940 0.0229(19) Uani 1 1 d . . . . .
C191 C 0.726810 0.570550 0.342880 0.0225(19) Uani 1 1 d . . . . .
C192 C 0.745560 0.603740 0.372130 0.049(3) Uani 1 1 d . . . . .
H192 H 0.708173 0.610997 0.394206 0.058 Uiso 1 1 calc R U . . .
C193 C 0.818510 0.626550 0.369530 0.047(3) Uani 1 1 d . . . . .
H193 H 0.830514 0.649737 0.389421 0.056 Uiso 1 1 calc R U . . .
C194 C 0.873840 0.614500 0.336870 0.030(2) Uani 1 1 d . . . . .
C195 C 0.856360 0.578340 0.308290 0.033(2) Uani 1 1 d . . . . .
H195 H 0.894454 0.567787 0.287142 0.039 Uiso 1 1 calc R U . . .
C196 C 0.782310 0.557440 0.310730 0.027(2) Uani 1 1 d . . . . .
H196 H 0.770051 0.534654 0.290769 0.032 Uiso 1 1 calc R U . . .
C197 C 1.063220 0.632010 0.340720 0.032(2) Uani 1 1 d . . . . .
C198 C 1.129020 0.611490 0.358090 0.031(2) Uani 1 1 d . . . . .
C199 C 1.120580 0.571950 0.395410 0.034(2) Uani 1 1 d . . . . .
C200 C 1.183840 0.559490 0.412330 0.045(3) Uani 1 1 d . . . . .
H200 H 1.178029 0.534941 0.437699 0.054 Uiso 1 1 calc R U . . .
C201 C 1.254160 0.583190 0.391790 0.045(3) Uani 1 1 d . . . . .
H201 H 1.295839 0.575003 0.403389 0.055 Uiso 1 1 calc R U . . .
C202 C 1.263890 0.618790 0.354390 0.051(3) Uani 1 1 d . . . . .
H202 H 1.312414 0.632341 0.340175 0.061 Uiso 1 1 calc R U . . .
C203 C 1.201460 0.634800 0.337540 0.038(2) Uani 1 1 d . . . . .
H203 H 1.207945 0.661088 0.312530 0.046 Uiso 1 1 calc R U . . .
C204 C 0.992600 0.686590 0.304090 0.030(2) Uani 1 1 d . . . . .
C205 C 0.968490 0.735520 0.272820 0.033(2) Uani 1 1 d . . . . .
C206 C 0.891030 0.754420 0.275210 0.052(3) Uani 1 1 d . . . . .
H206 H 0.854826 0.736322 0.297365 0.062 Uiso 1 1 calc R U . . .
C207 C 0.868660 0.799320 0.245090 0.063(4) Uani 1 1 d . . . . .
H207 H 0.817561 0.811499 0.246844 0.076 Uiso 1 1 calc R U . . .
C208 C 0.923720 0.826870 0.211450 0.066(4) Uani 1 1 d . . . . .
H208 H 0.908554 0.855376 0.190512 0.079 Uiso 1 1 calc R U . . .
C209 C 0.998140 0.811970 0.209610 0.055(3) Uani 1 1 d . . . . .
H209 H 1.034082 0.831702 0.187721 0.066 Uiso 1 1 calc R U . . .
C210 C 1.022030 0.767090 0.240290 0.036(2) Uani 1 1 d . . . . .
C211 C 0.556690 0.348770 0.442990 0.039(2) Uani 1 1 d . . . . .
C212 C 0.581050 0.270690 0.452320 0.033(2) Uani 1 1 d . . . . .
C213 C 0.619470 0.233360 0.421450 0.045(3) Uani 1 1 d . . . . .
H213 H 0.631298 0.258280 0.396073 0.054 Uiso 1 1 calc R U . . .
C214 C 0.639810 0.160300 0.428340 0.045(3) Uani 1 1 d . . . . .
H214 H 0.664431 0.135251 0.407635 0.054 Uiso 1 1 calc R U . . .
C215 C 0.623500 0.123590 0.466480 0.039(2) Uani 1 1 d . . . . .
C216 C 0.585860 0.159080 0.496640 0.043(3) Uani 1 1 d . . . . .
H216 H 0.574015 0.133867 0.521950 0.051 Uiso 1 1 calc R U . . .
C217 C 0.565010 0.233100 0.489710 0.039(2) Uani 1 1 d . . . . .
H217 H 0.539931 0.257573 0.510550 0.047 Uiso 1 1 calc R U . . .
C218 C 0.693250 0.010150 0.491930 0.037(2) Uani 1 1 d . . . . .
C219 C 0.743660 0.044460 0.512340 0.040(3) Uani 1 1 d . . . . .
C220 C 0.768810 0.117570 0.503560 0.053(3) Uani 1 1 d . . . . .
H220 H 0.753272 0.148296 0.483426 0.064 Uiso 1 1 calc R U . . .
C221 C 0.815910 0.145560 0.523800 0.061(3) Uani 1 1 d . . . . .
H221 H 0.832715 0.194431 0.517243 0.073 Uiso 1 1 calc R U . . .
C222 C 0.838550 0.099240 0.554710 0.077(4) Uani 1 1 d . . . . .
H222 H 0.867843 0.118691 0.569662 0.092 Uiso 1 1 calc R U . . .
C223 C 0.818700 0.028830 0.562630 0.069(4) Uani 1 1 d . . . . .
H223 H 0.835783 -0.000946 0.582588 0.083 Uiso 1 1 calc R U . . .
C224 C 0.772130 -0.002830 0.541650 0.051(3) Uani 1 1 d . . . . .
C225 C 0.640820 -0.067260 0.465290 0.045(3) Uani 1 1 d . . . . .
C226 C 0.623450 -0.135210 0.452790 0.052(3) Uani 1 1 d . . . . .
C227 C 0.651510 -0.202420 0.465540 0.057(3) Uani 1 1 d . . . . .
H227 H 0.680886 -0.204250 0.484292 0.068 Uiso 1 1 calc R U . . .
C228 C 0.638610 -0.268000 0.452070 0.076(4) Uani 1 1 d . . . . .
H228 H 0.656194 -0.313372 0.462425 0.091 Uiso 1 1 calc R U . . .
C229 C 0.598960 -0.263510 0.422910 0.065(4) Uani 1 1 d . . . . .
H229 H 0.592290 -0.306284 0.412118 0.078 Uiso 1 1 calc R U . . .
C230 C 0.569080 -0.198200 0.409310 0.056(3) Uani 1 1 d . . . . .
H230 H 0.541140 -0.197320 0.389984 0.067 Uiso 1 1 calc R U . . .
C231 C 0.579430 -0.134040 0.423550 0.053(3) Uani 1 1 d . . . . .
C232 C 0.348240 0.443860 0.457910 0.040(3) Uani 1 1 d . . . . .
C233 C 0.268610 0.418250 0.472050 0.031(2) Uani 1 1 d . . . . .
C234 C 0.223160 0.436500 0.506010 0.047(3) Uani 1 1 d . . . . .
H234 H 0.243303 0.463991 0.521816 0.056 Uiso 1 1 calc R U . . .
C235 C 0.148740 0.415260 0.517280 0.048(3) Uani 1 1 d . . . . .
H235 H 0.118756 0.427863 0.540632 0.058 Uiso 1 1 calc R U . . .
C236 C 0.118830 0.375690 0.494220 0.046(3) Uani 1 1 d . . . . .
C237 C 0.163240 0.356350 0.459920 0.050(3) Uani 1 1 d . . . . .
H237 H 0.142677 0.329237 0.444109 0.060 Uiso 1 1 calc R U . . .
C238 C 0.239790 0.377780 0.448920 0.047(3) Uani 1 1 d . . . . .
H238 H 0.270577 0.364372 0.425956 0.057 Uiso 1 1 calc R U . . .
C239 C -0.073200 0.359830 0.496980 0.049(3) Uani 1 1 d . . . . .
C240 C -0.139180 0.378030 0.479280 0.045(3) Uani 1 1 d . . . . .
C241 C -0.211080 0.357210 0.499110 0.057(3) Uani 1 1 d . . . . .
H241 H -0.218588 0.334044 0.524826 0.068 Uiso 1 1 calc R U . . .
C242 C -0.272850 0.369940 0.481660 0.069(4) Uani 1 1 d . . . . .
H242 H -0.321402 0.355612 0.495507 0.082 Uiso 1 1 calc R U . . .
C243 C -0.261410 0.404320 0.443280 0.073(4) Uani 1 1 d . . . . .
H243 H -0.302677 0.413399 0.431429 0.087 Uiso 1 1 calc R U . . .
C244 C -0.190110 0.425000 0.422690 0.063(4) Uani 1 1 d . . . . .
H244 H -0.182739 0.445573 0.396527 0.076 Uiso 1 1 calc R U . . .
C245 C -0.128420 0.415360 0.440770 0.050(3) Uani 1 1 d . . . . .
C246 C -0.000600 0.308500 0.533120 0.045(3) Uani 1 1 d . . . . .
C247 C 0.028310 0.257830 0.563340 0.049(3) Uani 1 1 d . . . . .
C248 C 0.105640 0.239980 0.559890 0.068(4) Uani 1 1 d . . . . .
H248 H 0.140343 0.260718 0.537739 0.082 Uiso 1 1 calc R U . . .
C249 C 0.131810 0.193770 0.587510 0.073(4) Uani 1 1 d . . . . .
H249 H 0.183196 0.181538 0.584143 0.087 Uiso 1 1 calc R U . . .
C250 C 0.079670 0.165180 0.621010 0.083(5) Uani 1 1 d . . . . .
H250 H 0.096702 0.134939 0.640833 0.100 Uiso 1 1 calc R U . . .
C251 C 0.003180 0.180840 0.625380 0.070(4) Uani 1 1 d . . . . .
H251 H -0.030947 0.160345 0.647819 0.083 Uiso 1 1 calc R U . . .
C252 C -0.023680 0.227590 0.596160 0.051(3) Uani 1 1 d . . . . .
C253 C 0.641990 -0.078070 0.128750 0.027(2) Uani 1 1 d . . . . .
C254 C 0.620570 0.231150 0.093720 0.0244(19) Uani 1 1 d . . . . .
H254 H 0.635358 0.262015 0.070134 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.9604 2_665 ?
Tb1 O1 2.3068 . ?
Tb1 O2 2.3331 2_665 ?
Tb1 O5 2.3265 2_665 ?
Tb1 O6 2.3475 . ?
Tb1 O9 2.2885 . ?
Tb1 O13 2.2561 . ?
Tb1 O50 2.7492 . ?
Tb2 O10 2.2968 . ?
Tb2 O14 2.3382 . ?
Tb2 O18 2.3157 . ?
Tb2 O22 2.3405 . ?
Tb2 O25 2.3024 . ?
Tb2 O45 2.3597 . ?
Tb2 O50 2.5703 . ?
Tb3 O17 2.3377 . ?
Tb3 O21 2.2844 . ?
Tb3 O26 2.3562 . ?
Tb3 O29 2.3340 . ?
Tb3 O33 2.2831 . ?
Tb3 O46 2.2826 . ?
Tb3 O49 2.4789 . ?
Tb4 O30 2.2586 . ?
Tb4 O34 2.3019 . ?
Tb4 O37 2.4050 . ?
Tb4 O38 2.4879 . ?
Tb4 O41 2.3452 . ?
Tb4 O42 2.5363 . ?
Tb4 O49 2.4894 . ?
Tb4 O51 2.1172 . ?
Tb4 H51A 2.5309 . ?
Tb4 H51B 2.5307 . ?
Tb5 O30 2.2476 . ?
Tb5 O34 2.3776 . ?
Tb5 O38 2.5893 . ?
Tb5 O42 2.6384 . ?
Tb5 O51A 2.5004 . ?
O1 C1 1.2782 . ?
O2 C1 1.2420 . ?
O3 H3 0.8200 . ?
O3 C10 1.3561 . ?
O4 H4 0.8200 . ?
O4 C21 1.3530 . ?
O5 C22 1.2795 . ?
O6 C22 1.2570 . ?
O7 H7 0.8200 . ?
O7 C38 1.3421 . ?
O8 H8 0.8200 . ?
O8 C34 1.3522 . ?
O9 C43 1.2784 . ?
O10 C43 1.2293 . ?
O11 H11 0.8200 . ?
O11 C52 1.3374 . ?
O12 H12 0.8200 . ?
O12 C63 1.3436 . ?
O13 C64 1.2517 . ?
O14 C64 1.2513 . ?
O15 H15 0.8200 . ?
O15 C77 1.3636 . ?
O16 H16 0.8200 . ?
O16 C84 1.3620 . ?
O17 C85 1.2708 . ?
O18 C85 1.2630 . ?
O19 H19 0.8200 . ?
O19 C98 1.3452 . ?
O20 H20 0.8200 . ?
O20 C105 1.3407 . ?
O21 C106 1.2542 . ?
O22 C106 1.2539 . ?
O23 H23 0.8200 . ?
O23 C126 1.3461 . ?
O24 H24 0.8200 . ?
O24 C119 1.3498 . ?
O25 C127 1.2668 . ?
O26 C127 1.2407 . ?
O27 H27 0.8200 . ?
O27 C143 1.3587 . ?
O28 H28 0.8200 . ?
O28 C140 1.3649 . ?
O29 C190 1.2608 . ?
O30 C190 1.2715 . ?
O31 H31 0.8200 . ?
O31 C210 1.3646 . ?
O32 H32 0.8200 . ?
O32 C199 1.3652 . ?
O33 C169 1.2700 . ?
O34 C169 1.2389 . ?
O35 H35 0.8200 . ?
O35 C178 1.3652 . ?
O36 H36 0.8200 . ?
O36 C189 1.3550 . ?
O37 C211 1.2527 . ?
O38 C211 1.2542 . ?
O39 H39 0.8200 . ?
O39 C231 1.3426 . ?
O40 H40 0.8200 . ?
O40 C224 1.3161 . ?
O41 C232 1.2807 . ?
O42 C232 1.2481 . ?
O43 H43 0.8200 . ?
O43 C245 1.3624 . ?
O44 H44 0.8200 . ?
O44 C252 1.3634 . ?
O45 C148 1.2802 . ?
O46 C148 1.2589 . ?
O47 H47 0.8200 . ?
O47 C161 1.3418 . ?
O48 H48 0.8200 . ?
O48 C164 1.3492 . ?
O49 H49A 0.9700 . ?
O49 H49B 0.9700 . ?
O50 H50A 0.9700 . ?
O50 H50B 0.9700 . ?
O51 H51A 0.8501 . ?
O51 H51B 0.8500 . ?
O51A H51C 0.8500 . ?
O51A H51D 0.8501 . ?
N1 N2 1.3905 . ?
N1 C26 1.4319 . ?
N1 C29 1.3344 . ?
N2 C36 1.3078 . ?
N3 C29 1.3416 . ?
N3 C36 1.3716 . ?
N4 N5 1.3763 . ?
N4 C68 1.4373 . ?
N4 C71 1.3612 . ?
N5 C78 1.3221 . ?
N6 C71 1.3267 . ?
N6 C78 1.3667 . ?
N7 N8 1.3888 . ?
N7 C120 1.3110 . ?
N8 C110 1.4314 . ?
N8 C113 1.3463 . ?
N9 C113 1.3215 . ?
N9 C120 1.3760 . ?
N10 N11 1.3766 . ?
N10 C131 1.4350 . ?
N10 C134 1.3420 . ?
N11 C141 1.3184 . ?
N12 C134 1.3333 . ?
N12 C141 1.3492 . ?
N13 N15 1.3702 . ?
N13 C173 1.4326 . ?
N13 C183 1.3656 . ?
N14 C176 1.3618 . ?
N14 C183 1.3212 . ?
N15 C176 1.3186 . ?
N16 N17 1.3566 . ?
N16 C236 1.4448 . ?
N16 C246 1.3277 . ?
N17 C239 1.3311 . ?
N18 C239 1.3541 . ?
N18 C246 1.3505 . ?
N19 C8 1.3618 . ?
N19 C15 1.3375 . ?
N20 N21 1.3671 . ?
N20 C5 1.4313 . ?
N20 C15 1.3490 . ?
N21 C8 1.3156 . ?
N22 C57 1.3364 . ?
N22 C253 1.3535 . ?
N23 N24 1.3766 . ?
N23 C253 1.3158 . ?
N24 C47 1.4264 . ?
N24 C57 1.3614 . ?
N25 C155 1.3505 . ?
N25 C162 1.3739 . ?
N26 N27 1.3764 . ?
N26 C162 1.3234 . ?
N27 C152 1.4207 . ?
N27 C155 1.3551 . ?
N28 C92 1.3096 . ?
N28 C99 1.3926 . ?
N29 N30 1.3896 . ?
N29 C89 1.4388 . ?
N29 C92 1.3704 . ?
N30 C99 1.3144 . ?
N31 N32 1.3756 . ?
N31 C215 1.4187 . ?
N31 C218 1.3581 . ?
N32 C225 1.3123 . ?
N33 C218 1.3120 . ?
N33 C225 1.3945 . ?
N34 C197 1.3603 . ?
N34 C204 1.3516 . ?
N35 N36 1.3711 . ?
N35 C197 1.3241 . ?
N36 C194 1.4423 . ?
N36 C204 1.3345 . ?
C1 C2 1.5000 . ?
C2 C3 1.4003 . ?
C2 C7 1.3887 . ?
C3 H3A 0.9300 . ?
C3 C4 1.3944 . ?
C4 H4A 0.9300 . ?
C4 C5 1.3759 . ?
C5 C6 1.3786 . ?
C6 H6 0.9300 . ?
C6 C7 1.3867 . ?
C7 H7A 0.9300 . ?
C8 C9 1.4594 . ?
C9 C10 1.3988 . ?
C9 C14 1.4017 . ?
C10 C11 1.3883 . ?
C11 H11A 0.9300 . ?
C11 C12 1.3993 . ?
C12 H12A 0.9300 . ?
C12 C13 1.3744 . ?
C13 H13 0.9300 . ?
C13 C14 1.3697 . ?
C14 H14 0.9300 . ?
C15 C16 1.4561 . ?
C16 C17 1.4001 . ?
C16 C21 1.4097 . ?
C17 H17 0.9300 . ?
C17 C18 1.3590 . ?
C18 H18 0.9300 . ?
C18 C19 1.3793 . ?
C19 H19A 0.9300 . ?
C19 C20 1.3775 . ?
C20 H20A 0.9300 . ?
C20 C21 1.3854 . ?
C22 C23 1.4840 . ?
C23 C24 1.3862 . ?
C23 C28 1.3907 . ?
C24 H24A 0.9300 . ?
C24 C25 1.3825 . ?
C25 H25 0.9300 . ?
C25 C26 1.3619 . ?
C26 C27 1.3861 . ?
C27 H27A 0.9300 . ?
C27 C28 1.3823 . ?
C28 H28A 0.9300 . ?
C29 C35 1.4591 . ?
C30 H30 0.9300 . ?
C30 C31 1.3726 . ?
C30 C35 1.4075 . ?
C31 H31A 0.9300 . ?
C31 C32 1.4100 . ?
C32 H32A 0.9300 . ?
C32 C33 1.3683 . ?
C33 H33 0.9300 . ?
C33 C34 1.3791 . ?
C34 C35 1.4044 . ?
C36 C37 1.4594 . ?
C37 C38 1.3954 . ?
C37 C42 1.3820 . ?
C38 C39 1.4019 . ?
C39 H39A 0.9300 . ?
C39 C40 1.3511 . ?
C40 H40A 0.9300 . ?
C40 C41 1.3918 . ?
C41 H41 0.9300 . ?
C41 C42 1.3952 . ?
C42 H42 0.9300 . ?
C43 C44 1.5092 . ?
C44 C45 1.3781 . ?
C44 C254 1.3786 . ?
C45 H45 0.9300 . ?
C45 C46 1.4039 . ?
C46 H46 0.9300 . ?
C46 C47 1.3827 . ?
C47 C48 1.3804 . ?
C48 H48A 0.9300 . ?
C48 C254 1.3883 . ?
C51 C52 1.4070 . ?
C51 C56 1.4015 . ?
C51 C253 1.4554 . ?
C52 C53 1.3907 . ?
C53 H53 0.9300 . ?
C53 C54 1.3731 . ?
C54 H54 0.9300 . ?
C54 C55 1.3429 . ?
C55 H55 0.9300 . ?
C55 C56 1.3955 . ?
C56 H56 0.9300 . ?
C57 C58 1.4602 . ?
C58 C59 1.3966 . ?
C58 C63 1.4025 . ?
C59 H59 0.9300 . ?
C59 C60 1.3639 . ?
C60 H60 0.9300 . ?
C60 C61 1.3806 . ?
C61 H61 0.9300 . ?
C61 C62 1.3512 . ?
C62 H62 0.9300 . ?
C62 C63 1.3843 . ?
C64 C65 1.5067 . ?
C65 C66 1.3902 . ?
C65 C70 1.3912 . ?
C66 H66 0.9300 . ?
C66 C67 1.3657 . ?
C67 H67 0.9300 . ?
C67 C68 1.3791 . ?
C68 C69 1.3790 . ?
C69 H69 0.9300 . ?
C69 C70 1.3827 . ?
C70 H70 0.9300 . ?
C71 C72 1.4534 . ?
C72 C73 1.3970 . ?
C72 C77 1.3917 . ?
C73 H73 0.9300 . ?
C73 C74 1.3872 . ?
C74 H74 0.9300 . ?
C74 C75 1.3741 . ?
C75 H75 0.9300 . ?
C75 C76 1.3751 . ?
C76 H76 0.9300 . ?
C76 C77 1.3996 . ?
C78 C79 1.4460 . ?
C79 C80 1.3869 . ?
C79 C84 1.4164 . ?
C80 H80 0.9300 . ?
C80 C81 1.3657 . ?
C81 H81 0.9300 . ?
C81 C82 1.3918 . ?
C82 H82 0.9300 . ?
C82 C83 1.3852 . ?
C83 H83 0.9300 . ?
C83 C84 1.3854 . ?
C85 C86 1.4875 . ?
C86 C87 1.3943 . ?
C86 C91 1.3808 . ?
C87 H87 0.9300 . ?
C87 C88 1.3759 . ?
C88 H88 0.9300 . ?
C88 C89 1.3860 . ?
C89 C90 1.3494 . ?
C90 H90 0.9300 . ?
C90 C91 1.4046 . ?
C91 H91 0.9300 . ?
C92 C93 1.4755 . ?
C93 C94 1.4035 . ?
C93 C98 1.3889 . ?
C94 H94 0.9300 . ?
C94 C95 1.3829 . ?
C95 H95 0.9300 . ?
C95 C96 1.3763 . ?
C96 H96 0.9300 . ?
C96 C97 1.3666 . ?
C97 H97 0.9300 . ?
C97 C98 1.3900 . ?
C99 C100 1.4525 . ?
C100 C101 1.3976 . ?
C100 C105 1.4188 . ?
C101 H101 0.9300 . ?
C101 C102 1.3936 . ?
C102 H102 0.9300 . ?
C102 C103 1.3460 . ?
C103 H103 0.9300 . ?
C103 C104 1.3570 . ?
C104 H104 0.9300 . ?
C104 C105 1.3738 . ?
C106 C107 1.4934 . ?
C107 C108 1.3896 . ?
C107 C112 1.4028 . ?
C108 H108 0.9300 . ?
C108 C109 1.3839 . ?
C109 H109 0.9300 . ?
C109 C110 1.3746 . ?
C110 C111 1.3650 . ?
C111 H111 0.9300 . ?
C111 C112 1.3855 . ?
C112 H112 0.9300 . ?
C113 C114 1.4678 . ?
C114 C115 1.3929 . ?
C114 C119 1.3962 . ?
C115 H115 0.9300 . ?
C115 C116 1.3719 . ?
C116 H116 0.9300 . ?
C116 C117 1.3906 . ?
C117 H117 0.9300 . ?
C117 C118 1.3658 . ?
C118 H118 0.9300 . ?
C118 C119 1.3975 . ?
C120 C121 1.4449 . ?
C121 C122 1.4005 . ?
C121 C126 1.4065 . ?
C122 H122 0.9300 . ?
C122 C123 1.4102 . ?
C123 H123 0.9300 . ?
C123 C124 1.3889 . ?
C124 H124 0.9300 . ?
C124 C125 1.3451 . ?
C125 H125 0.9300 . ?
C125 C126 1.3854 . ?
C127 C128 1.4967 . ?
C128 C129 1.3840 . ?
C128 C133 1.3871 . ?
C129 H129 0.9300 . ?
C129 C130 1.3934 . ?
C130 H130 0.9300 . ?
C130 C131 1.3742 . ?
C131 C132 1.3696 . ?
C132 H132 0.9300 . ?
C132 C133 1.3869 . ?
C133 H133 0.9300 . ?
C134 C135 1.4470 . ?
C135 C136 1.3984 . ?
C135 C140 1.4332 . ?
C136 H136 0.9300 . ?
C136 C137 1.3733 . ?
C137 H137 0.9300 . ?
C137 C138 1.3927 . ?
C138 H138 0.9300 . ?
C138 C139 1.3701 . ?
C139 H139 0.9300 . ?
C139 C140 1.3931 . ?
C141 C142 1.4646 . ?
C142 C143 1.3966 . ?
C142 C147 1.4090 . ?
C143 C144 1.3973 . ?
C144 H144 0.9300 . ?
C144 C145 1.3864 . ?
C145 H145 0.9300 . ?
C145 C146 1.4004 . ?
C146 H146 0.9300 . ?
C146 C147 1.3808 . ?
C147 H147 0.9300 . ?
C148 C149 1.4866 . ?
C149 C150 1.3988 . ?
C149 C154 1.3794 . ?
C150 H150 0.9300 . ?
C150 C151 1.3690 . ?
C151 H151 0.9300 . ?
C151 C152 1.3842 . ?
C152 C153 1.3905 . ?
C153 H153 0.9300 . ?
C153 C154 1.3917 . ?
C154 H154 0.9300 . ?
C155 C156 1.4541 . ?
C156 C157 1.3953 . ?
C156 C161 1.4110 . ?
C157 H157 0.9300 . ?
C157 C158 1.3591 . ?
C158 H158 0.9300 . ?
C158 C159 1.3897 . ?
C159 H159 0.9300 . ?
C159 C160 1.3658 . ?
C160 H160 0.9300 . ?
C160 C161 1.3906 . ?
C162 C163 1.4465 . ?
C163 C164 1.4262 . ?
C163 C168 1.3820 . ?
C164 C165 1.3668 . ?
C165 H165 0.9300 . ?
C165 C166 1.3917 . ?
C166 H166 0.9300 . ?
C166 C167 1.3863 . ?
C167 H167 0.9300 . ?
C167 C168 1.3915 . ?
C168 H168 0.9300 . ?
C169 C170 1.4872 . ?
C170 C171 1.3969 . ?
C170 C175 1.3927 . ?
C171 H171 0.9300 . ?
C171 C172 1.3674 . ?
C172 H172 0.9300 . ?
C172 C173 1.3968 . ?
C173 C174 1.3753 . ?
C174 H174 0.9300 . ?
C174 C175 1.3834 . ?
C175 H175 0.9300 . ?
C176 C177 1.4371 . ?
C177 C178 1.4175 . ?
C177 C182 1.4149 . ?
C178 C179 1.3695 . ?
C179 H179 0.9300 . ?
C179 C180 1.3735 . ?
C180 H180 0.9300 . ?
C180 C181 1.3424 . ?
C181 H181 0.9300 . ?
C181 C182 1.3713 . ?
C182 H182 0.9300 . ?
C183 C184 1.4533 . ?
C184 C185 1.3905 . ?
C184 C189 1.4076 . ?
C185 H185 0.9300 . ?
C185 C186 1.3857 . ?
C186 H186 0.9300 . ?
C186 C187 1.3752 . ?
C187 H187 0.9300 . ?
C187 C188 1.3512 . ?
C188 H188 0.9300 . ?
C188 C189 1.4016 . ?
C190 C191 1.5036 . ?
C191 C192 1.3668 . ?
C191 C196 1.3757 . ?
C192 H192 0.9300 . ?
C192 C193 1.3720 . ?
C193 H193 0.9300 . ?
C193 C194 1.3816 . ?
C194 C195 1.3675 . ?
C195 H195 0.9300 . ?
C195 C196 1.3812 . ?
C196 H196 0.9300 . ?
C197 C198 1.4659 . ?
C198 C199 1.3916 . ?
C198 C203 1.3954 . ?
C199 C200 1.3973 . ?
C200 H200 0.9300 . ?
C200 C201 1.3657 . ?
C201 H201 0.9300 . ?
C201 C202 1.3656 . ?
C202 H202 0.9300 . ?
C202 C203 1.3889 . ?
C203 H203 0.9300 . ?
C204 C205 1.4551 . ?
C205 C206 1.4126 . ?
C205 C210 1.3961 . ?
C206 H206 0.9300 . ?
C206 C207 1.3749 . ?
C207 H207 0.9300 . ?
C207 C208 1.4133 . ?
C208 H208 0.9300 . ?
C208 C209 1.3479 . ?
C209 H209 0.9300 . ?
C209 C210 1.4020 . ?
C211 C212 1.4849 . ?
C212 C213 1.3956 . ?
C212 C217 1.3755 . ?
C213 H213 0.9300 . ?
C213 C214 1.3677 . ?
C214 H214 0.9300 . ?
C214 C215 1.3922 . ?
C215 C216 1.3540 . ?
C216 H216 0.9300 . ?
C216 C217 1.3867 . ?
C217 H217 0.9300 . ?
C218 C219 1.4745 . ?
C219 C220 1.3899 . ?
C219 C224 1.4267 . ?
C220 H220 0.9300 . ?
C220 C221 1.3705 . ?
C221 H221 0.9300 . ?
C221 C222 1.4105 . ?
C222 H222 0.9300 . ?
C222 C223 1.3157 . ?
C223 H223 0.9300 . ?
C223 C224 1.4138 . ?
C225 C226 1.4286 . ?
C226 C227 1.3629 . ?
C226 C231 1.4297 . ?
C227 H227 0.9300 . ?
C227 C228 1.3821 . ?
C228 H228 0.9300 . ?
C228 C229 1.3674 . ?
C229 H229 0.9300 . ?
C229 C230 1.3577 . ?
C230 H230 0.9300 . ?
C230 C231 1.3602 . ?
C232 C233 1.4808 . ?
C233 C234 1.3649 . ?
C233 C238 1.3573 . ?
C234 H234 0.9300 . ?
C234 C235 1.3657 . ?
C235 H235 0.9300 . ?
C235 C236 1.3559 . ?
C236 C237 1.3737 . ?
C237 H237 0.9300 . ?
C237 C238 1.4021 . ?
C238 H238 0.9300 . ?
C239 C240 1.4688 . ?
C240 C241 1.3690 . ?
C240 C245 1.4097 . ?
C241 H241 0.9300 . ?
C241 C242 1.3846 . ?
C242 H242 0.9300 . ?
C242 C243 1.3866 . ?
C243 H243 0.9300 . ?
C243 C244 1.3667 . ?
C244 H244 0.9300 . ?
C244 C245 1.3935 . ?
C246 C247 1.4845 . ?
C247 C248 1.4020 . ?
C247 C252 1.3803 . ?
C248 H248 0.9300 . ?
C248 C249 1.3536 . ?
C249 H249 0.9300 . ?
C249 C250 1.3882 . ?
C250 H250 0.9300 . ?
C250 C251 1.3766 . ?
C251 H251 0.9300 . ?
C251 C252 1.4053 . ?
C254 H254 0.9300 . ?

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 71.4 . 2_665 ?
O1 Tb1 O2 135.2 . 2_665 ?
O1 Tb1 O5 82.7 . 2_665 ?
O1 Tb1 O6 81.7 . . ?
O1 Tb1 O50 68.8 . . ?
O2 Tb1 Tb1 64.6 2_665 2_665 ?
O2 Tb1 O6 85.1 2_665 . ?
O2 Tb1 O50 139.2 2_665 . ?
O5 Tb1 Tb1 47.8 2_665 2_665 ?
O5 Tb1 O2 74.4 2_665 2_665 ?
O5 Tb1 O6 131.0 2_665 . ?
O5 Tb1 O50 146.1 2_665 . ?
O6 Tb1 Tb1 83.1 . 2_665 ?
O6 Tb1 O50 64.0 . . ?
O9 Tb1 Tb1 128.7 . 2_665 ?
O9 Tb1 O1 86.2 . . ?
O9 Tb1 O2 128.2 . 2_665 ?
O9 Tb1 O5 84.9 . 2_665 ?
O9 Tb1 O6 139.6 . . ?
O9 Tb1 O50 75.6 . . ?
O13 Tb1 Tb1 143.6 . 2_665 ?
O13 Tb1 O1 140.7 . . ?
O13 Tb1 O2 79.9 . 2_665 ?
O13 Tb1 O5 131.4 . 2_665 ?
O13 Tb1 O6 85.9 . . ?
O13 Tb1 O9 79.6 . . ?
O13 Tb1 O50 72.2 . . ?
O50 Tb1 Tb1 131.0 . 2_665 ?
O10 Tb2 O14 81.5 . . ?
O10 Tb2 O18 77.4 . . ?
O10 Tb2 O22 146.0 . . ?
O10 Tb2 O25 126.5 . . ?
O10 Tb2 O45 89.5 . . ?
O10 Tb2 O50 73.5 . . ?
O14 Tb2 O22 87.9 . . ?
O14 Tb2 O45 144.8 . . ?
O14 Tb2 O50 75.8 . . ?
O18 Tb2 O14 129.4 . . ?
O18 Tb2 O22 131.8 . . ?
O18 Tb2 O45 80.6 . . ?
O18 Tb2 O50 137.5 . . ?
O22 Tb2 O45 80.8 . . ?
O22 Tb2 O50 72.6 . . ?
O25 Tb2 O14 80.8 . . ?
O25 Tb2 O18 76.1 . . ?
O25 Tb2 O22 82.9 . . ?
O25 Tb2 O45 130.0 . . ?
O25 Tb2 O50 146.4 . . ?
O45 Tb2 O50 69.0 . . ?
O17 Tb3 O26 80.6 . . ?
O17 Tb3 O49 67.4 . . ?
O21 Tb3 O17 129.1 . . ?
O21 Tb3 O26 79.7 . . ?
O21 Tb3 O29 130.2 . . ?
O21 Tb3 O49 139.4 . . ?
O26 Tb3 O49 66.1 . . ?
O29 Tb3 O17 89.4 . . ?
O29 Tb3 O26 144.9 . . ?
O29 Tb3 O49 79.0 . . ?
O33 Tb3 O17 143.6 . . ?
O33 Tb3 O21 81.5 . . ?
O33 Tb3 O26 87.8 . . ?
O33 Tb3 O29 80.5 . . ?
O33 Tb3 O49 76.3 . . ?
O46 Tb3 O17 80.2 . . ?
O46 Tb3 O21 75.0 . . ?
O46 Tb3 O26 126.5 . . ?
O46 Tb3 O29 84.0 . . ?
O46 Tb3 O33 132.5 . . ?
O46 Tb3 O49 143.3 . . ?
O30 Tb4 O34 82.1 . . ?
O30 Tb4 O37 80.9 . . ?
O30 Tb4 O38 112.6 . . ?
O30 Tb4 O41 141.8 . . ?
O30 Tb4 O42 159.6 . . ?
O30 Tb4 O49 77.4 . . ?
O30 Tb4 H51A 100.8 . . ?
O30 Tb4 H51B 79.4 . . ?
O34 Tb4 O37 147.7 . . ?
O34 Tb4 O38 158.6 . . ?
O34 Tb4 O41 88.8 . . ?
O34 Tb4 O42 84.9 . . ?
O34 Tb4 O49 82.5 . . ?
O34 Tb4 H51A 80.3 . . ?
O34 Tb4 H51B 99.0 . . ?
O37 Tb4 O38 53.2 . . ?
O37 Tb4 O42 117.7 . . ?
O37 Tb4 O49 67.2 . . ?
O37 Tb4 H51A 129.9 . . ?
O37 Tb4 H51B 104.6 . . ?
O38 Tb4 O42 76.4 . . ?
O38 Tb4 O49 115.0 . . ?
O38 Tb4 H51A 81.7 . . ?
O38 Tb4 H51B 70.2 . . ?
O41 Tb4 O37 87.8 . . ?
O41 Tb4 O38 88.2 . . ?
O41 Tb4 O42 53.0 . . ?
O41 Tb4 O49 64.6 . . ?
O41 Tb4 H51A 114.1 . . ?
O41 Tb4 H51B 138.8 . . ?
O42 Tb4 H51A 61.4 . . ?
O42 Tb4 H51B 87.3 . . ?
O49 Tb4 O42 116.4 . . ?
O49 Tb4 H51A 162.7 . . ?
O49 Tb4 H51B 156.3 . . ?
O51 Tb4 O30 82.8 . . ?
O51 Tb4 O34 81.5 . . ?
O51 Tb4 O37 123.0 . . ?
O51 Tb4 O38 85.1 . . ?
O51 Tb4 O41 132.6 . . ?
O51 Tb4 O42 79.8 . . ?
O51 Tb4 O49 155.9 . . ?
O51 Tb4 H51A 18.5 . . ?
O51 Tb4 H51B 18.5 . . ?
H51A Tb4 H51B 30.8 . . ?
O30 Tb5 O34 80.7 . . ?
O30 Tb5 O38 109.3 . . ?
O30 Tb5 O42 149.9 . . ?
O30 Tb5 O51A 107.0 . . ?
O34 Tb5 O38 142.7 . . ?
O34 Tb5 O42 81.2 . . ?
O34 Tb5 O51A 105.8 . . ?
O38 Tb5 O42 72.9 . . ?
O51A Tb5 O38 105.1 . . ?
O51A Tb5 O42 100.9 . . ?
C1 O1 Tb1 131.7 . . ?
C1 O2 Tb1 143.5 . 2_665 ?
C10 O3 H3 109.5 . . ?
C21 O4 H4 109.5 . . ?
C22 O5 Tb1 177.3 . 2_665 ?
C22 O6 Tb1 110.9 . . ?
C38 O7 H7 109.5 . . ?
C34 O8 H8 109.5 . . ?
C43 O9 Tb1 138.2 . . ?
C43 O10 Tb2 157.3 . . ?
C52 O11 H11 109.5 . . ?
C63 O12 H12 109.5 . . ?
C64 O13 Tb1 154.4 . . ?
C64 O14 Tb2 138.8 . . ?
C77 O15 H15 109.5 . . ?
C84 O16 H16 109.5 . . ?
C85 O17 Tb3 135.5 . . ?
C85 O18 Tb2 144.6 . . ?
C98 O19 H19 109.5 . . ?
C105 O20 H20 109.5 . . ?
C106 O21 Tb3 147.5 . . ?
C106 O22 Tb2 132.0 . . ?
C126 O23 H23 109.5 . . ?
C119 O24 H24 109.5 . . ?
C127 O25 Tb2 169.4 . . ?
C127 O26 Tb3 118.8 . . ?
C143 O27 H27 109.5 . . ?
C140 O28 H28 109.5 . . ?
C190 O29 Tb3 139.1 . . ?
C190 O30 Tb4 151.0 . . ?
C190 O30 Tb5 174.0 . . ?
C210 O31 H31 109.5 . . ?
C199 O32 H32 109.5 . . ?
C169 O33 Tb3 156.7 . . ?
C169 O34 Tb4 136.7 . . ?
C169 O34 Tb5 142.5 . . ?
C178 O35 H35 109.5 . . ?
C189 O36 H36 109.5 . . ?
C211 O37 Tb4 94.1 . . ?
C211 O38 Tb4 90.2 . . ?
C211 O38 Tb5 105.4 . . ?
C231 O39 H39 109.5 . . ?
C224 O40 H40 109.5 . . ?
C232 O41 Tb4 97.8 . . ?
C232 O42 Tb4 89.7 . . ?
C232 O42 Tb5 110.5 . . ?
C245 O43 H43 109.5 . . ?
C252 O44 H44 109.5 . . ?
C148 O45 Tb2 115.0 . . ?
C148 O46 Tb3 175.0 . . ?
C161 O47 H47 109.5 . . ?
C164 O48 H48 109.5 . . ?
Tb3 O49 Tb4 127.9 . . ?
Tb3 O49 H49A 105.3 . . ?
Tb3 O49 H49B 105.3 . . ?
Tb4 O49 H49A 105.3 . . ?
Tb4 O49 H49B 105.3 . . ?
H49A O49 H49B 106.0 . . ?
Tb1 O50 H50A 105.8 . . ?
Tb1 O50 H50B 105.8 . . ?
Tb2 O50 Tb1 126.0 . . ?
Tb2 O50 H50A 105.8 . . ?
Tb2 O50 H50B 105.8 . . ?
H50A O50 H50B 106.2 . . ?
Tb4 O51 H51A 109.5 . . ?
Tb4 O51 H51B 109.5 . . ?
H51A O51 H51B 104.5 . . ?
Tb5 O51A H51C 109.5 . . ?
Tb5 O51A H51D 109.5 . . ?
H51C O51A H51D 104.5 . . ?
N2 N1 C26 118.3 . . ?
C29 N1 N2 109.5 . . ?
C29 N1 C26 131.5 . . ?
C36 N2 N1 103.3 . . ?
C29 N3 C36 103.8 . . ?
N5 N4 C68 118.6 . . ?
C71 N4 N5 109.6 . . ?
C71 N4 C68 131.3 . . ?
C78 N5 N4 103.8 . . ?
C71 N6 C78 105.8 . . ?
C120 N7 N8 103.0 . . ?
N7 N8 C110 118.1 . . ?
C113 N8 N7 109.4 . . ?
C113 N8 C110 132.5 . . ?
C113 N9 C120 104.3 . . ?
N11 N10 C131 117.1 . . ?
C134 N10 N11 109.2 . . ?
C134 N10 C131 133.5 . . ?
C141 N11 N10 103.6 . . ?
C134 N12 C141 104.9 . . ?
N15 N13 C173 118.6 . . ?
C183 N13 N15 109.5 . . ?
C183 N13 C173 131.0 . . ?
C183 N14 C176 105.6 . . ?
C176 N15 N13 103.7 . . ?
N17 N16 C236 116.5 . . ?
C246 N16 N17 111.1 . . ?
C246 N16 C236 132.4 . . ?
C239 N17 N16 102.8 . . ?
C246 N18 C239 103.9 . . ?
C15 N19 C8 104.0 . . ?
N21 N20 C5 119.3 . . ?
C15 N20 N21 109.9 . . ?
C15 N20 C5 129.6 . . ?
C8 N21 N20 103.1 . . ?
C57 N22 C253 104.8 . . ?
C253 N23 N24 103.6 . . ?
N23 N24 C47 119.2 . . ?
C57 N24 N23 109.1 . . ?
C57 N24 C47 131.4 . . ?
C155 N25 C162 104.8 . . ?
C162 N26 N27 104.8 . . ?
N26 N27 C152 118.5 . . ?
C155 N27 N26 109.1 . . ?
C155 N27 C152 131.9 . . ?
C92 N28 C99 104.3 . . ?
N30 N29 C89 117.2 . . ?
C92 N29 N30 108.1 . . ?
C92 N29 C89 134.7 . . ?
C99 N30 N29 104.0 . . ?
N32 N31 C215 119.1 . . ?
C218 N31 N32 108.5 . . ?
C218 N31 C215 132.3 . . ?
C225 N32 N31 104.6 . . ?
C218 N33 C225 104.4 . . ?
C204 N34 C197 104.0 . . ?
C197 N35 N36 103.0 . . ?
N35 N36 C194 118.8 . . ?
C204 N36 N35 110.6 . . ?
C204 N36 C194 129.9 . . ?
O1 C1 C2 116.8 . . ?
O2 C1 O1 126.4 . . ?
O2 C1 C2 116.9 . . ?
C3 C2 C1 122.0 . . ?
C7 C2 C1 119.0 . . ?
C7 C2 C3 118.9 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.3 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 N20 120.5 . . ?
C4 C5 C6 120.6 . . ?
C6 C5 N20 118.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 C2 120.3 . . ?
C6 C7 H7A 119.9 . . ?
N19 C8 C9 122.9 . . ?
N21 C8 N19 114.1 . . ?
N21 C8 C9 122.9 . . ?
C10 C9 C8 121.1 . . ?
C10 C9 C14 118.6 . . ?
C14 C9 C8 120.2 . . ?
O3 C10 C9 122.7 . . ?
O3 C10 C11 117.3 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 C12 119.9 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 C11 120.1 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2 . . ?
C13 C14 H14 119.4 . . ?
N19 C15 N20 108.8 . . ?
N19 C15 C16 124.0 . . ?
N20 C15 C16 127.1 . . ?
C17 C16 C15 123.3 . . ?
C17 C16 C21 116.9 . . ?
C21 C16 C15 119.7 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 C18 120.4 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20A 120.0 . . ?
O4 C21 C16 122.5 . . ?
O4 C21 C20 116.9 . . ?
C20 C21 C16 120.5 . . ?
O5 C22 C23 119.9 . . ?
O6 C22 O5 120.5 . . ?
O6 C22 C23 119.5 . . ?
C24 C23 C22 121.5 . . ?
C24 C23 C28 119.0 . . ?
C28 C23 C22 119.6 . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 C23 120.4 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 N1 120.2 . . ?
C25 C26 C27 121.0 . . ?
C27 C26 N1 118.8 . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 C26 119.0 . . ?
C28 C27 H27A 120.5 . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 C23 120.6 . . ?
C27 C28 H28A 119.7 . . ?
N1 C29 N3 109.5 . . ?
N1 C29 C35 128.9 . . ?
N3 C29 C35 121.4 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C35 120.5 . . ?
C35 C30 H30 119.8 . . ?
C30 C31 H31A 120.3 . . ?
C30 C31 C32 119.4 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 C31 120.6 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3 . . ?
C34 C33 H33 119.9 . . ?
O8 C34 C33 117.1 . . ?
O8 C34 C35 122.6 . . ?
C33 C34 C35 120.3 . . ?
C30 C35 C29 122.4 . . ?
C34 C35 C29 118.8 . . ?
C34 C35 C30 118.8 . . ?
N2 C36 N3 113.9 . . ?
N2 C36 C37 123.7 . . ?
N3 C36 C37 122.2 . . ?
C38 C37 C36 119.6 . . ?
C42 C37 C36 120.8 . . ?
C42 C37 C38 119.3 . . ?
O7 C38 C37 123.7 . . ?
O7 C38 C39 117.7 . . ?
C37 C38 C39 118.6 . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 C38 121.2 . . ?
C40 C39 H39A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C39 C40 C41 121.3 . . ?
C41 C40 H40A 119.4 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.7 . . ?
C42 C41 H41 121.1 . . ?
C37 C42 C41 121.8 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
O9 C43 C44 115.9 . . ?
O10 C43 O9 125.8 . . ?
O10 C43 C44 118.2 . . ?
C45 C44 C43 119.0 . . ?
C45 C44 C254 120.2 . . ?
C254 C44 C43 120.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 N24 119.7 . . ?
C48 C47 N24 119.5 . . ?
C48 C47 C46 120.7 . . ?
C47 C48 H48A 120.2 . . ?
C47 C48 C254 119.6 . . ?
C254 C48 H48A 120.2 . . ?
C52 C51 C253 120.9 . . ?
C56 C51 C52 118.1 . . ?
C56 C51 C253 121.0 . . ?
O11 C52 C51 122.7 . . ?
O11 C52 C53 117.7 . . ?
C53 C52 C51 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 120.9 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.1 . . ?
C55 C56 H56 120.0 . . ?
N22 C57 N24 108.5 . . ?
N22 C57 C58 124.9 . . ?
N24 C57 C58 126.6 . . ?
C59 C58 C57 124.1 . . ?
C59 C58 C63 118.7 . . ?
C63 C58 C57 117.2 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7 . . ?
C63 C62 H62 119.1 . . ?
O12 C63 C58 122.7 . . ?
O12 C63 C62 118.6 . . ?
C62 C63 C58 118.7 . . ?
O13 C64 C65 116.7 . . ?
O14 C64 O13 124.7 . . ?
O14 C64 C65 118.5 . . ?
C66 C65 C64 121.0 . . ?
C66 C65 C70 119.2 . . ?
C70 C65 C64 119.8 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.1 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 N4 119.6 . . ?
C69 C68 N4 119.1 . . ?
C69 C68 C67 121.4 . . ?
C68 C69 H69 120.8 . . ?
C68 C69 C70 118.4 . . ?
C70 C69 H69 120.8 . . ?
C65 C70 H70 119.6 . . ?
C69 C70 C65 120.9 . . ?
C69 C70 H70 119.6 . . ?
N4 C71 C72 126.9 . . ?
N6 C71 N4 108.2 . . ?
N6 C71 C72 125.0 . . ?
C73 C72 C71 122.5 . . ?
C77 C72 C71 119.6 . . ?
C77 C72 C73 117.9 . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.7 . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.4 . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.5 . . ?
C77 C76 H76 119.7 . . ?
O15 C77 C72 122.6 . . ?
O15 C77 C76 117.3 . . ?
C72 C77 C76 120.1 . . ?
N5 C78 N6 112.6 . . ?
N5 C78 C79 123.4 . . ?
N6 C78 C79 124.0 . . ?
C80 C79 C78 121.3 . . ?
C80 C79 C84 118.5 . . ?
C84 C79 C78 120.1 . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8 . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.2 . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.4 . . ?
C84 C83 H83 120.3 . . ?
O16 C84 C79 123.1 . . ?
O16 C84 C83 116.8 . . ?
C83 C84 C79 120.1 . . ?
O17 C85 C86 117.9 . . ?
O18 C85 O17 124.1 . . ?
O18 C85 C86 118.0 . . ?
C87 C86 C85 121.4 . . ?
C91 C86 C85 119.0 . . ?
C91 C86 C87 119.6 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2 . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.5 . . ?
C89 C88 H88 120.3 . . ?
C88 C89 N29 120.3 . . ?
C90 C89 N29 118.4 . . ?
C90 C89 C88 121.1 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C86 C91 C90 119.5 . . ?
C86 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
N28 C92 N29 110.4 . . ?
N28 C92 C93 123.0 . . ?
N29 C92 C93 126.7 . . ?
C94 C93 C92 123.1 . . ?
C98 C93 C92 117.9 . . ?
C98 C93 C94 118.7 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.9 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 H96 119.7 . . ?
C97 C96 C95 120.6 . . ?
C97 C96 H96 119.7 . . ?
C96 C97 H97 119.8 . . ?
C96 C97 C98 120.4 . . ?
C98 C97 H97 119.8 . . ?
O19 C98 C93 124.0 . . ?
O19 C98 C97 116.0 . . ?
C93 C98 C97 119.9 . . ?
N28 C99 C100 123.8 . . ?
N30 C99 N28 113.2 . . ?
N30 C99 C100 122.9 . . ?
C101 C100 C99 120.5 . . ?
C101 C100 C105 119.0 . . ?
C105 C100 C99 120.3 . . ?
C100 C101 H101 120.2 . . ?
C102 C101 C100 119.6 . . ?
C102 C101 H101 120.2 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.1 . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 119.3 . . ?
C102 C103 C104 121.4 . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.4 . . ?
C105 C104 H104 119.3 . . ?
O20 C105 C100 121.9 . . ?
O20 C105 C104 119.6 . . ?
C104 C105 C100 118.5 . . ?
O21 C106 C107 116.1 . . ?
O22 C106 O21 125.3 . . ?
O22 C106 C107 118.6 . . ?
C108 C107 C106 119.2 . . ?
C108 C107 C112 118.3 . . ?
C112 C107 C106 122.4 . . ?
C107 C108 H108 119.3 . . ?
C109 C108 C107 121.3 . . ?
C109 C108 H108 119.3 . . ?
C108 C109 H109 120.5 . . ?
C110 C109 C108 119.1 . . ?
C110 C109 H109 120.5 . . ?
C109 C110 N8 117.8 . . ?
C111 C110 N8 121.0 . . ?
C111 C110 C109 121.1 . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.3 . . ?
C112 C111 H111 119.8 . . ?
C107 C112 H112 120.0 . . ?
C111 C112 C107 119.9 . . ?
C111 C112 H112 120.0 . . ?
N8 C113 C114 127.9 . . ?
N9 C113 N8 109.5 . . ?
N9 C113 C114 122.6 . . ?
C115 C114 C113 123.4 . . ?
C115 C114 C119 119.5 . . ?
C119 C114 C113 117.0 . . ?
C114 C115 H115 120.1 . . ?
C116 C115 C114 119.7 . . ?
C116 C115 H115 120.1 . . ?
C115 C116 H116 119.6 . . ?
C115 C116 C117 120.8 . . ?
C117 C116 H116 119.6 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.1 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C119 C118 H118 120.0 . . ?
O24 C119 C114 124.3 . . ?
O24 C119 C118 115.9 . . ?
C114 C119 C118 119.7 . . ?
N7 C120 N9 113.7 . . ?
N7 C120 C121 123.3 . . ?
N9 C120 C121 123.0 . . ?
C122 C121 C120 120.9 . . ?
C122 C121 C126 118.3 . . ?
C126 C121 C120 120.6 . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.4 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.4 . . ?
C124 C123 C122 119.1 . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 119.7 . . ?
C125 C124 C123 120.5 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 H125 119.1 . . ?
C124 C125 C126 121.8 . . ?
C126 C125 H125 119.1 . . ?
O23 C126 C121 122.5 . . ?
O23 C126 C125 117.7 . . ?
C125 C126 C121 119.8 . . ?
O25 C127 C128 118.6 . . ?
O26 C127 O25 122.3 . . ?
O26 C127 C128 119.2 . . ?
C129 C128 C127 119.6 . . ?
C129 C128 C133 118.7 . . ?
C133 C128 C127 121.7 . . ?
C128 C129 H129 119.9 . . ?
C128 C129 C130 120.3 . . ?
C130 C129 H129 119.9 . . ?
C129 C130 H130 120.1 . . ?
C131 C130 C129 119.8 . . ?
C131 C130 H130 120.1 . . ?
C130 C131 N10 120.3 . . ?
C132 C131 N10 119.0 . . ?
C132 C131 C130 120.7 . . ?
C131 C132 H132 120.3 . . ?
C131 C132 C133 119.4 . . ?
C133 C132 H132 120.3 . . ?
C128 C133 H133 119.5 . . ?
C132 C133 C128 121.1 . . ?
C132 C133 H133 119.5 . . ?
N10 C134 C135 127.2 . . ?
N12 C134 N10 109.0 . . ?
N12 C134 C135 123.8 . . ?
C136 C135 C134 123.5 . . ?
C136 C135 C140 117.0 . . ?
C140 C135 C134 119.3 . . ?
C135 C136 H136 118.6 . . ?
C137 C136 C135 122.7 . . ?
C137 C136 H136 118.6 . . ?
C136 C137 H137 121.1 . . ?
C136 C137 C138 117.9 . . ?
C138 C137 H137 121.1 . . ?
C137 C138 H138 118.6 . . ?
C139 C138 C137 122.8 . . ?
C139 C138 H138 118.6 . . ?
C138 C139 H139 120.7 . . ?
C138 C139 C140 118.7 . . ?
C140 C139 H139 120.7 . . ?
O28 C140 C135 122.1 . . ?
O28 C140 C139 117.3 . . ?
C139 C140 C135 120.5 . . ?
N11 C141 N12 113.3 . . ?
N11 C141 C142 121.9 . . ?
N12 C141 C142 124.7 . . ?
C143 C142 C141 121.0 . . ?
C143 C142 C147 118.8 . . ?
C147 C142 C141 120.1 . . ?
O27 C143 C142 122.4 . . ?
O27 C143 C144 116.4 . . ?
C142 C143 C144 121.2 . . ?
C143 C144 H144 120.6 . . ?
C145 C144 C143 118.9 . . ?
C145 C144 H144 120.6 . . ?
C144 C145 H145 119.6 . . ?
C144 C145 C146 120.9 . . ?
C146 C145 H145 119.6 . . ?
C145 C146 H146 120.1 . . ?
C147 C146 C145 119.9 . . ?
C147 C146 H146 120.1 . . ?
C142 C147 H147 119.8 . . ?
C146 C147 C142 120.3 . . ?
C146 C147 H147 119.8 . . ?
O45 C148 C149 119.0 . . ?
O46 C148 O45 121.7 . . ?
O46 C148 C149 119.3 . . ?
C150 C149 C148 121.5 . . ?
C154 C149 C148 120.1 . . ?
C154 C149 C150 118.4 . . ?
C149 C150 H150 119.3 . . ?
C151 C150 C149 121.3 . . ?
C151 C150 H150 119.3 . . ?
C150 C151 H151 120.3 . . ?
C150 C151 C152 119.4 . . ?
C152 C151 H151 120.3 . . ?
C151 C152 N27 120.1 . . ?
C151 C152 C153 120.9 . . ?
C153 C152 N27 118.9 . . ?
C152 C153 H153 120.7 . . ?
C152 C153 C154 118.5 . . ?
C154 C153 H153 120.7 . . ?
C149 C154 C153 121.4 . . ?
C149 C154 H154 119.3 . . ?
C153 C154 H154 119.3 . . ?
N25 C155 N27 108.8 . . ?
N25 C155 C156 123.2 . . ?
N27 C155 C156 127.8 . . ?
C157 C156 C155 123.1 . . ?
C157 C156 C161 117.9 . . ?
C161 C156 C155 119.0 . . ?
C156 C157 H157 119.0 . . ?
C158 C157 C156 122.0 . . ?
C158 C157 H157 119.0 . . ?
C157 C158 H158 120.1 . . ?
C157 C158 C159 119.9 . . ?
C159 C158 H158 120.1 . . ?
C158 C159 H159 120.1 . . ?
C160 C159 C158 119.8 . . ?
C160 C159 H159 120.1 . . ?
C159 C160 H160 119.4 . . ?
C159 C160 C161 121.2 . . ?
C161 C160 H160 119.4 . . ?
O47 C161 C156 123.3 . . ?
O47 C161 C160 117.4 . . ?
C160 C161 C156 119.3 . . ?
N25 C162 C163 123.9 . . ?
N26 C162 N25 112.5 . . ?
N26 C162 C163 123.5 . . ?
C164 C163 C162 120.3 . . ?
C168 C163 C162 121.3 . . ?
C168 C163 C164 118.3 . . ?
O48 C164 C163 121.7 . . ?
O48 C164 C165 118.4 . . ?
C165 C164 C163 119.9 . . ?
C164 C165 H165 119.7 . . ?
C164 C165 C166 120.7 . . ?
C166 C165 H165 119.7 . . ?
C165 C166 H166 119.8 . . ?
C167 C166 C165 120.5 . . ?
C167 C166 H166 119.8 . . ?
C166 C167 H167 120.6 . . ?
C166 C167 C168 118.8 . . ?
C168 C167 H167 120.6 . . ?
C163 C168 C167 121.7 . . ?
C163 C168 H168 119.1 . . ?
C167 C168 H168 119.1 . . ?
O33 C169 C170 117.0 . . ?
O34 C169 O33 123.2 . . ?
O34 C169 C170 119.7 . . ?
C171 C170 C169 120.7 . . ?
C175 C170 C169 120.6 . . ?
C175 C170 C171 118.7 . . ?
C170 C171 H171 119.6 . . ?
C172 C171 C170 120.8 . . ?
C172 C171 H171 119.6 . . ?
C171 C172 H172 120.4 . . ?
C171 C172 C173 119.2 . . ?
C173 C172 H172 120.4 . . ?
C172 C173 N13 119.2 . . ?
C174 C173 N13 119.4 . . ?
C174 C173 C172 121.4 . . ?
C173 C174 H174 120.7 . . ?
C173 C174 C175 118.7 . . ?
C175 C174 H174 120.7 . . ?
C170 C175 H175 119.4 . . ?
C174 C175 C170 121.2 . . ?
C174 C175 H175 119.4 . . ?
N14 C176 C177 124.7 . . ?
N15 C176 N14 113.0 . . ?
N15 C176 C177 122.2 . . ?
C178 C177 C176 122.5 . . ?
C182 C177 C176 121.1 . . ?
C182 C177 C178 116.3 . . ?
O35 C178 C177 120.5 . . ?
O35 C178 C179 119.6 . . ?
C179 C178 C177 119.9 . . ?
C178 C179 H179 118.9 . . ?
C178 C179 C180 122.2 . . ?
C180 C179 H179 118.9 . . ?
C179 C180 H180 120.6 . . ?
C181 C180 C179 118.8 . . ?
C181 C180 H180 120.6 . . ?
C180 C181 H181 119.1 . . ?
C180 C181 C182 121.9 . . ?
C182 C181 H181 119.1 . . ?
C177 C182 H182 119.5 . . ?
C181 C182 C177 121.0 . . ?
C181 C182 H182 119.5 . . ?
N13 C183 C184 127.5 . . ?
N14 C183 N13 108.2 . . ?
N14 C183 C184 124.2 . . ?
C185 C184 C183 123.7 . . ?
C185 C184 C189 119.0 . . ?
C189 C184 C183 117.3 . . ?
C184 C185 H185 120.1 . . ?
C186 C185 C184 119.8 . . ?
C186 C185 H185 120.1 . . ?
C185 C186 H186 119.8 . . ?
C187 C186 C185 120.4 . . ?
C187 C186 H186 119.8 . . ?
C186 C187 H187 119.5 . . ?
C188 C187 C186 121.0 . . ?
C188 C187 H187 119.5 . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
O36 C189 C184 123.1 . . ?
O36 C189 C188 117.3 . . ?
C188 C189 C184 119.6 . . ?
O29 C190 O30 125.0 . . ?
O29 C190 C191 117.9 . . ?
O30 C190 C191 117.1 . . ?
C192 C191 C190 120.4 . . ?
C192 C191 C196 119.7 . . ?
C196 C191 C190 119.9 . . ?
C191 C192 H192 119.4 . . ?
C191 C192 C193 121.2 . . ?
C193 C192 H192 119.4 . . ?
C192 C193 H193 120.6 . . ?
C192 C193 C194 118.9 . . ?
C194 C193 H193 120.6 . . ?
C193 C194 N36 120.6 . . ?
C195 C194 N36 119.1 . . ?
C195 C194 C193 120.3 . . ?
C194 C195 H195 119.9 . . ?
C194 C195 C196 120.2 . . ?
C196 C195 H195 119.9 . . ?
C191 C196 C195 119.6 . . ?
C191 C196 H196 120.2 . . ?
C195 C196 H196 120.2 . . ?
N34 C197 C198 124.1 . . ?
N35 C197 N34 113.8 . . ?
N35 C197 C198 122.0 . . ?
C199 C198 C197 121.5 . . ?
C199 C198 C203 119.1 . . ?
C203 C198 C197 119.4 . . ?
O32 C199 C198 123.3 . . ?
O32 C199 C200 117.1 . . ?
C198 C199 C200 119.6 . . ?
C199 C200 H200 119.8 . . ?
C201 C200 C199 120.3 . . ?
C201 C200 H200 119.8 . . ?
C200 C201 H201 119.7 . . ?
C202 C201 C200 120.7 . . ?
C202 C201 H201 119.7 . . ?
C201 C202 H202 119.9 . . ?
C201 C202 C203 120.1 . . ?
C203 C202 H202 119.9 . . ?
C198 C203 H203 120.0 . . ?
C202 C203 C198 120.1 . . ?
C202 C203 H203 120.0 . . ?
N34 C204 C205 122.8 . . ?
N36 C204 N34 108.7 . . ?
N36 C204 C205 128.6 . . ?
C206 C205 C204 121.1 . . ?
C210 C205 C204 120.5 . . ?
C210 C205 C206 118.4 . . ?
C205 C206 H206 119.7 . . ?
C207 C206 C205 120.6 . . ?
C207 C206 H206 119.7 . . ?
C206 C207 H207 120.2 . . ?
C206 C207 C208 119.7 . . ?
C208 C207 H207 120.2 . . ?
C207 C208 H208 119.9 . . ?
C209 C208 C207 120.2 . . ?
C209 C208 H208 119.9 . . ?
C208 C209 H209 119.6 . . ?
C208 C209 C210 120.8 . . ?
C210 C209 H209 119.6 . . ?
O31 C210 C205 123.1 . . ?
O31 C210 C209 116.8 . . ?
C205 C210 C209 120.1 . . ?
O37 C211 O38 122.0 . . ?
O37 C211 C212 118.7 . . ?
O38 C211 C212 119.3 . . ?
C213 C212 C211 118.2 . . ?
C217 C212 C211 122.8 . . ?
C217 C212 C213 118.9 . . ?
C212 C213 H213 119.8 . . ?
C214 C213 C212 120.3 . . ?
C214 C213 H213 119.8 . . ?
C213 C214 H214 120.1 . . ?
C213 C214 C215 119.7 . . ?
C215 C214 H214 120.1 . . ?
C214 C215 N31 117.3 . . ?
C216 C215 N31 122.2 . . ?
C216 C215 C214 120.5 . . ?
C215 C216 H216 120.1 . . ?
C215 C216 C217 119.9 . . ?
C217 C216 H216 120.1 . . ?
C212 C217 C216 120.7 . . ?
C212 C217 H217 119.7 . . ?
C216 C217 H217 119.7 . . ?
N31 C218 C219 125.5 . . ?
N33 C218 N31 110.1 . . ?
N33 C218 C219 124.3 . . ?
C220 C219 C218 125.0 . . ?
C220 C219 C224 118.0 . . ?
C224 C219 C218 116.8 . . ?
C219 C220 H220 119.1 . . ?
C221 C220 C219 121.7 . . ?
C221 C220 H220 119.1 . . ?
C220 C221 H221 120.4 . . ?
C220 C221 C222 119.1 . . ?
C222 C221 H221 120.4 . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.8 . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 119.1 . . ?
C222 C223 C224 121.8 . . ?
C224 C223 H223 119.1 . . ?
O40 C224 C219 122.5 . . ?
O40 C224 C223 119.3 . . ?
C223 C224 C219 118.3 . . ?
N32 C225 N33 112.3 . . ?
N32 C225 C226 123.2 . . ?
N33 C225 C226 124.4 . . ?
C225 C226 C231 120.0 . . ?
C227 C226 C225 122.8 . . ?
C227 C226 C231 117.0 . . ?
C226 C227 H227 118.3 . . ?
C226 C227 C228 123.5 . . ?
C228 C227 H227 118.3 . . ?
C227 C228 H228 121.3 . . ?
C229 C228 C227 117.3 . . ?
C229 C228 H228 121.3 . . ?
C228 C229 H229 119.2 . . ?
C230 C229 C228 121.7 . . ?
C230 C229 H229 119.2 . . ?
C229 C230 H230 119.5 . . ?
C229 C230 C231 120.9 . . ?
C231 C230 H230 119.5 . . ?
O39 C231 C226 123.0 . . ?
O39 C231 C230 117.5 . . ?
C230 C231 C226 119.5 . . ?
O41 C232 C233 118.2 . . ?
O42 C232 O41 119.5 . . ?
O42 C232 C233 122.2 . . ?
C234 C233 C232 122.7 . . ?
C238 C233 C232 117.5 . . ?
C238 C233 C234 119.7 . . ?
C233 C234 H234 119.3 . . ?
C233 C234 C235 121.4 . . ?
C235 C234 H234 119.3 . . ?
C234 C235 H235 120.2 . . ?
C236 C235 C234 119.6 . . ?
C236 C235 H235 120.2 . . ?
C235 C236 N16 121.7 . . ?
C235 C236 C237 120.3 . . ?
C237 C236 N16 118.0 . . ?
C236 C237 H237 120.2 . . ?
C236 C237 C238 119.5 . . ?
C238 C237 H237 120.2 . . ?
C233 C238 C237 119.5 . . ?
C233 C238 H238 120.3 . . ?
C237 C238 H238 120.3 . . ?
N17 C239 N18 113.6 . . ?
N17 C239 C240 121.4 . . ?
N18 C239 C240 124.8 . . ?
C241 C240 C239 121.1 . . ?
C241 C240 C245 119.1 . . ?
C245 C240 C239 119.8 . . ?
C240 C241 H241 119.3 . . ?
C240 C241 C242 121.3 . . ?
C242 C241 H241 119.3 . . ?
C241 C242 H242 120.4 . . ?
C241 C242 C243 119.2 . . ?
C243 C242 H242 120.4 . . ?
C242 C243 H243 119.7 . . ?
C244 C243 C242 120.7 . . ?
C244 C243 H243 119.7 . . ?
C243 C244 H244 119.9 . . ?
C243 C244 C245 120.2 . . ?
C245 C244 H244 119.9 . . ?
O43 C245 C240 124.4 . . ?
O43 C245 C244 116.2 . . ?
C244 C245 C240 119.2 . . ?
N16 C246 N18 108.6 . . ?
N16 C246 C247 127.3 . . ?
N18 C246 C247 123.9 . . ?
C248 C247 C246 122.8 . . ?
C252 C247 C246 118.0 . . ?
C252 C247 C248 119.2 . . ?
C247 C248 H248 118.7 . . ?
C249 C248 C247 122.6 . . ?
C249 C248 H248 118.7 . . ?
C248 C249 H249 121.0 . . ?
C248 C249 C250 118.0 . . ?
C250 C249 H249 121.0 . . ?
C249 C250 H250 119.4 . . ?
C251 C250 C249 121.1 . . ?
C251 C250 H250 119.4 . . ?
C250 C251 H251 119.8 . . ?
C250 C251 C252 120.4 . . ?
C252 C251 H251 119.8 . . ?
O44 C252 C247 124.1 . . ?
O44 C252 C251 117.3 . . ?
C247 C252 C251 118.6 . . ?
N22 C253 C51 124.1 . . ?
N23 C253 N22 113.9 . . ?
N23 C253 C51 121.9 . . ?
C44 C254 C48 120.3 . . ?
C44 C254 H254 119.8 . . ?
C48 C254 H254 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
Tb1 O1 C1 O2 11.9 . . . . ?
Tb1 O1 C1 C2 -168.5 . . . . ?
Tb1 O2 C1 O1 9.4 2_665 . . . ?
Tb1 O2 C1 C2 -170.3 2_665 . . . ?
Tb1 O6 C22 O5 4.2 . . . . ?
Tb1 O6 C22 C23 -174.8 . . . . ?
Tb1 O9 C43 O10 -26.7 . . . . ?
Tb1 O9 C43 C44 153.0 . . . . ?
Tb1 O13 C64 O14 -43.7 . . . . ?
Tb1 O13 C64 C65 138.5 . . . . ?
Tb2 O10 C43 O9 -17.5 . . . . ?
Tb2 O10 C43 C44 162.8 . . . . ?
Tb2 O14 C64 O13 -17.2 . . . . ?
Tb2 O14 C64 C65 160.5 . . . . ?
Tb2 O18 C85 O17 -21.8 . . . . ?
Tb2 O18 C85 C86 159.7 . . . . ?
Tb2 O22 C106 O21 6.5 . . . . ?
Tb2 O22 C106 C107 -172.4 . . . . ?
Tb2 O25 C127 O26 -25.3 . . . . ?
Tb2 O25 C127 C128 156.1 . . . . ?
Tb2 O45 C148 O46 -2.5 . . . . ?
Tb2 O45 C148 C149 178.2 . . . . ?
Tb3 O17 C85 O18 -6.2 . . . . ?
Tb3 O17 C85 C86 172.4 . . . . ?
Tb3 O21 C106 O22 23.8 . . . . ?
Tb3 O21 C106 C107 -157.2 . . . . ?
Tb3 O26 C127 O25 3.5 . . . . ?
Tb3 O26 C127 C128 -177.9 . . . . ?
Tb3 O29 C190 O30 10.9 . . . . ?
Tb3 O29 C190 C191 -167.8 . . . . ?
Tb3 O33 C169 O34 7.7 . . . . ?
Tb3 O33 C169 C170 -170.4 . . . . ?
Tb4 O30 C190 O29 21.0 . . . . ?
Tb4 O30 C190 C191 -160.3 . . . . ?
Tb4 O34 C169 O33 21.3 . . . . ?
Tb4 O34 C169 C170 -160.6 . . . . ?
Tb4 O37 C211 O38 -6.8 . . . . ?
Tb4 O37 C211 C212 173.3 . . . . ?
Tb4 O38 C211 O37 6.6 . . . . ?
Tb4 O38 C211 C212 -173.5 . . . . ?
Tb4 O41 C232 O42 -2.1 . . . . ?
Tb4 O41 C232 C233 177.8 . . . . ?
Tb4 O42 C232 O41 1.9 . . . . ?
Tb4 O42 C232 C233 -178.0 . . . . ?
Tb5 O34 C169 O33 56.4 . . . . ?
Tb5 O34 C169 C170 -125.6 . . . . ?
Tb5 O38 C211 O37 -8.6 . . . . ?
Tb5 O38 C211 C212 171.3 . . . . ?
Tb5 O42 C232 O41 4.1 . . . . ?
Tb5 O42 C232 C233 -175.9 . . . . ?
O1 C1 C2 C3 -16.2 . . . . ?
O1 C1 C2 C7 160.5 . . . . ?
O2 C1 C2 C3 163.5 . . . . ?
O2 C1 C2 C7 -19.8 . . . . ?
O3 C10 C11 C12 179.5 . . . . ?
O5 C22 C23 C24 -7.4 . . . . ?
O5 C22 C23 C28 171.4 . . . . ?
O6 C22 C23 C24 171.6 . . . . ?
O6 C22 C23 C28 -9.6 . . . . ?
O7 C38 C39 C40 -179.1 . . . . ?
O8 C34 C35 C29 -1.6 . . . . ?
O8 C34 C35 C30 175.9 . . . . ?
O9 C43 C44 C45 -159.7 . . . . ?
O9 C43 C44 C254 19.9 . . . . ?
O10 C43 C44 C45 20.0 . . . . ?
O10 C43 C44 C254 -160.4 . . . . ?
O11 C52 C53 C54 -179.4 . . . . ?
O13 C64 C65 C66 -156.8 . . . . ?
O13 C64 C65 C70 22.3 . . . . ?
O14 C64 C65 C66 25.3 . . . . ?
O14 C64 C65 C70 -155.6 . . . . ?
O17 C85 C86 C87 24.1 . . . . ?
O17 C85 C86 C91 -157.9 . . . . ?
O18 C85 C86 C87 -157.2 . . . . ?
O18 C85 C86 C91 20.8 . . . . ?
O21 C106 C107 C108 -21.9 . . . . ?
O21 C106 C107 C112 155.4 . . . . ?
O22 C106 C107 C108 157.1 . . . . ?
O22 C106 C107 C112 -25.6 . . . . ?
O25 C127 C128 C129 -174.0 . . . . ?
O25 C127 C128 C133 3.2 . . . . ?
O26 C127 C128 C129 7.3 . . . . ?
O26 C127 C128 C133 -175.5 . . . . ?
O27 C143 C144 C145 -178.0 . . . . ?
O29 C190 C191 C192 157.1 . . . . ?
O29 C190 C191 C196 -23.7 . . . . ?
O30 C190 C191 C192 -21.7 . . . . ?
O30 C190 C191 C196 157.5 . . . . ?
O32 C199 C200 C201 179.7 . . . . ?
O33 C169 C170 C171 166.4 . . . . ?
O33 C169 C170 C175 -13.7 . . . . ?
O34 C169 C170 C171 -11.8 . . . . ?
O34 C169 C170 C175 168.2 . . . . ?
O35 C178 C179 C180 179.6 . . . . ?
O37 C211 C212 C213 6.7 . . . . ?
O37 C211 C212 C217 -170.9 . . . . ?
O38 C211 C212 C213 -173.2 . . . . ?
O38 C211 C212 C217 9.2 . . . . ?
O41 C232 C233 C234 -175.6 . . . . ?
O41 C232 C233 C238 1.4 . . . . ?
O42 C232 C233 C234 4.3 . . . . ?
O42 C232 C233 C238 -178.7 . . . . ?
O45 C148 C149 C150 -10.5 . . . . ?
O45 C148 C149 C154 171.4 . . . . ?
O46 C148 C149 C150 170.2 . . . . ?
O46 C148 C149 C154 -8.0 . . . . ?
O48 C164 C165 C166 178.5 . . . . ?
N1 N2 C36 N3 -0.2 . . . . ?
N1 N2 C36 C37 176.0 . . . . ?
N1 C26 C27 C28 179.2 . . . . ?
N1 C29 C35 C30 20.3 . . . . ?
N1 C29 C35 C34 -162.3 . . . . ?
N2 N1 C26 C25 -109.3 . . . . ?
N2 N1 C26 C27 69.3 . . . . ?
N2 N1 C29 N3 0.3 . . . . ?
N2 N1 C29 C35 -175.1 . . . . ?
N2 C36 C37 C38 -10.8 . . . . ?
N2 C36 C37 C42 174.6 . . . . ?
N3 C29 C35 C30 -154.6 . . . . ?
N3 C29 C35 C34 22.8 . . . . ?
N3 C36 C37 C38 165.0 . . . . ?
N3 C36 C37 C42 -9.5 . . . . ?
N4 N5 C78 N6 0.5 . . . . ?
N4 N5 C78 C79 -177.7 . . . . ?
N4 C68 C69 C70 -178.5 . . . . ?
N4 C71 C72 C73 -17.0 . . . . ?
N4 C71 C72 C77 164.6 . . . . ?
N5 N4 C68 C67 98.5 . . . . ?
N5 N4 C68 C69 -82.6 . . . . ?
N5 N4 C71 N6 0.6 . . . . ?
N5 N4 C71 C72 179.4 . . . . ?
N5 C78 C79 C80 -171.7 . . . . ?
N5 C78 C79 C84 11.6 . . . . ?
N6 C71 C72 C73 161.6 . . . . ?
N6 C71 C72 C77 -16.8 . . . . ?
N6 C78 C79 C80 10.3 . . . . ?
N6 C78 C79 C84 -166.4 . . . . ?
N7 N8 C110 C109 58.7 . . . . ?
N7 N8 C110 C111 -117.2 . . . . ?
N7 N8 C113 N9 2.9 . . . . ?
N7 N8 C113 C114 -176.3 . . . . ?
N7 C120 C121 C122 176.8 . . . . ?
N7 C120 C121 C126 -8.7 . . . . ?
N8 N7 C120 N9 -0.4 . . . . ?
N8 N7 C120 C121 179.9 . . . . ?
N8 C110 C111 C112 177.0 . . . . ?
N8 C113 C114 C115 23.4 . . . . ?
N8 C113 C114 C119 -159.2 . . . . ?
N9 C113 C114 C115 -155.8 . . . . ?
N9 C113 C114 C119 21.6 . . . . ?
N9 C120 C121 C122 -3.0 . . . . ?
N9 C120 C121 C126 171.6 . . . . ?
N10 N11 C141 N12 -0.1 . . . . ?
N10 N11 C141 C142 -177.2 . . . . ?
N10 C131 C132 C133 177.7 . . . . ?
N10 C134 C135 C136 -20.6 . . . . ?
N10 C134 C135 C140 164.5 . . . . ?
N11 N10 C131 C130 119.1 . . . . ?
N11 N10 C131 C132 -60.1 . . . . ?
N11 N10 C134 N12 -1.6 . . . . ?
N11 N10 C134 C135 176.2 . . . . ?
N11 C141 C142 C143 12.8 . . . . ?
N11 C141 C142 C147 -170.5 . . . . ?
N12 C134 C135 C136 156.9 . . . . ?
N12 C134 C135 C140 -18.0 . . . . ?
N12 C141 C142 C143 -163.8 . . . . ?
N12 C141 C142 C147 12.9 . . . . ?
N13 N15 C176 N14 1.2 . . . . ?
N13 N15 C176 C177 177.7 . . . . ?
N13 C173 C174 C175 -179.9 . . . . ?
N13 C183 C184 C185 17.3 . . . . ?
N13 C183 C184 C189 -163.0 . . . . ?
N14 C176 C177 C178 166.5 . . . . ?
N14 C176 C177 C182 -8.7 . . . . ?
N14 C183 C184 C185 -159.1 . . . . ?
N14 C183 C184 C189 20.6 . . . . ?
N15 N13 C173 C172 73.7 . . . . ?
N15 N13 C173 C174 -105.1 . . . . ?
N15 N13 C183 N14 -0.7 . . . . ?
N15 N13 C183 C184 -177.6 . . . . ?
N15 C176 C177 C178 -9.6 . . . . ?
N15 C176 C177 C182 175.2 . . . . ?
N16 N17 C239 N18 -1.0 . . . . ?
N16 N17 C239 C240 -176.6 . . . . ?
N16 C236 C237 C238 178.2 . . . . ?
N16 C246 C247 C248 -14.7 . . . . ?
N16 C246 C247 C252 165.0 . . . . ?
N17 N16 C236 C235 111.6 . . . . ?
N17 N16 C236 C237 -66.5 . . . . ?
N17 N16 C246 N18 -0.3 . . . . ?
N17 N16 C246 C247 175.0 . . . . ?
N17 C239 C240 C241 -171.2 . . . . ?
N17 C239 C240 C245 11.0 . . . . ?
N18 C239 C240 C241 13.8 . . . . ?
N18 C239 C240 C245 -164.1 . . . . ?
N18 C246 C247 C248 159.9 . . . . ?
N18 C246 C247 C252 -20.3 . . . . ?
N19 C8 C9 C10 162.8 . . . . ?
N19 C8 C9 C14 -12.9 . . . . ?
N19 C15 C16 C17 -153.6 . . . . ?
N19 C15 C16 C21 25.2 . . . . ?
N20 N21 C8 N19 0.1 . . . . ?
N20 N21 C8 C9 176.7 . . . . ?
N20 C5 C6 C7 -178.4 . . . . ?
N20 C15 C16 C17 22.6 . . . . ?
N20 C15 C16 C21 -158.6 . . . . ?
N21 N20 C5 C4 59.0 . . . . ?
N21 N20 C5 C6 -119.5 . . . . ?
N21 N20 C15 N19 0.4 . . . . ?
N21 N20 C15 C16 -176.2 . . . . ?
N21 C8 C9 C10 -13.6 . . . . ?
N21 C8 C9 C14 170.8 . . . . ?
N22 C57 C58 C59 155.6 . . . . ?
N22 C57 C58 C63 -23.6 . . . . ?
N23 N24 C47 C46 101.3 . . . . ?
N23 N24 C47 C48 -77.2 . . . . ?
N23 N24 C57 N22 -0.3 . . . . ?
N23 N24 C57 C58 178.3 . . . . ?
N24 N23 C253 N22 0.9 . . . . ?
N24 N23 C253 C51 -176.3 . . . . ?
N24 C47 C48 C254 177.7 . . . . ?
N24 C57 C58 C59 -22.7 . . . . ?
N24 C57 C58 C63 158.1 . . . . ?
N25 C155 C156 C157 -161.3 . . . . ?
N25 C155 C156 C161 15.2 . . . . ?
N25 C162 C163 C164 164.2 . . . . ?
N25 C162 C163 C168 -12.7 . . . . ?
N26 N27 C152 C151 -111.8 . . . . ?
N26 N27 C152 C153 65.3 . . . . ?
N26 N27 C155 N25 0.8 . . . . ?
N26 N27 C155 C156 -176.1 . . . . ?
N26 C162 C163 C164 -12.0 . . . . ?
N26 C162 C163 C168 171.1 . . . . ?
N27 N26 C162 N25 0.1 . . . . ?
N27 N26 C162 C163 176.6 . . . . ?
N27 C152 C153 C154 -177.8 . . . . ?
N27 C155 C156 C157 15.1 . . . . ?
N27 C155 C156 C161 -168.4 . . . . ?
N28 C92 C93 C94 156.4 . . . . ?
N28 C92 C93 C98 -18.5 . . . . ?
N28 C99 C100 C101 5.1 . . . . ?
N28 C99 C100 C105 -171.0 . . . . ?
N29 N30 C99 N28 -0.2 . . . . ?
N29 N30 C99 C100 -177.7 . . . . ?
N29 C89 C90 C91 174.4 . . . . ?
N29 C92 C93 C94 -22.9 . . . . ?
N29 C92 C93 C98 162.2 . . . . ?
N30 N29 C89 C88 117.9 . . . . ?
N30 N29 C89 C90 -57.5 . . . . ?
N30 N29 C92 N28 -2.6 . . . . ?
N30 N29 C92 C93 176.8 . . . . ?
N30 C99 C100 C101 -177.7 . . . . ?
N30 C99 C100 C105 6.2 . . . . ?
N31 N32 C225 N33 -1.1 . . . . ?
N31 N32 C225 C226 -178.6 . . . . ?
N31 C215 C216 C217 -178.3 . . . . ?
N31 C218 C219 C220 -23.4 . . . . ?
N31 C218 C219 C224 160.6 . . . . ?
N32 N31 C215 C214 -61.8 . . . . ?
N32 N31 C215 C216 115.0 . . . . ?
N32 N31 C218 N33 -2.1 . . . . ?
N32 N31 C218 C219 174.9 . . . . ?
N32 C225 C226 C227 -177.8 . . . . ?
N32 C225 C226 C231 6.9 . . . . ?
N33 C218 C219 C220 153.2 . . . . ?
N33 C218 C219 C224 -22.8 . . . . ?
N33 C225 C226 C227 5.0 . . . . ?
N33 C225 C226 C231 -170.3 . . . . ?
N34 C197 C198 C199 166.1 . . . . ?
N34 C197 C198 C203 -11.0 . . . . ?
N34 C204 C205 C206 -161.8 . . . . ?
N34 C204 C205 C210 15.8 . . . . ?
N35 N36 C194 C193 70.2 . . . . ?
N35 N36 C194 C195 -109.7 . . . . ?
N35 N36 C204 N34 1.1 . . . . ?
N35 N36 C204 C205 -179.0 . . . . ?
N35 C197 C198 C199 -10.8 . . . . ?
N35 C197 C198 C203 172.0 . . . . ?
N36 N35 C197 N34 0.5 . . . . ?
N36 N35 C197 C198 177.8 . . . . ?
N36 C194 C195 C196 -176.3 . . . . ?
N36 C204 C205 C206 18.2 . . . . ?
N36 C204 C205 C210 -164.1 . . . . ?
C1 C2 C3 C4 -179.6 . . . . ?
C1 C2 C7 C6 -178.0 . . . . ?
C2 C3 C4 C5 -2.8 . . . . ?
C3 C2 C7 C6 -1.2 . . . . ?
C3 C4 C5 N20 -179.1 . . . . ?
C3 C4 C5 C6 -0.6 . . . . ?
C4 C5 C6 C7 3.1 . . . . ?
C5 N20 N21 C8 168.5 . . . . ?
C5 N20 C15 N19 -166.8 . . . . ?
C5 N20 C15 C16 16.5 . . . . ?
C5 C6 C7 C2 -2.2 . . . . ?
C7 C2 C3 C4 3.7 . . . . ?
C8 N19 C15 N20 -0.4 . . . . ?
C8 N19 C15 C16 176.4 . . . . ?
C8 C9 C10 O3 5.2 . . . . ?
C8 C9 C10 C11 -173.6 . . . . ?
C8 C9 C14 C13 175.4 . . . . ?
C9 C10 C11 C12 -1.7 . . . . ?
C10 C9 C14 C13 -0.4 . . . . ?
C10 C11 C12 C13 -0.7 . . . . ?
C11 C12 C13 C14 2.6 . . . . ?
C12 C13 C14 C9 -2.0 . . . . ?
C14 C9 C10 O3 -179.0 . . . . ?
C14 C9 C10 C11 2.2 . . . . ?
C15 N19 C8 N21 0.2 . . . . ?
C15 N19 C8 C9 -176.5 . . . . ?
C15 N20 N21 C8 -0.3 . . . . ?
C15 N20 C5 C4 -134.7 . . . . ?
C15 N20 C5 C6 46.8 . . . . ?
C15 C16 C17 C18 -179.3 . . . . ?
C15 C16 C21 O4 -3.5 . . . . ?
C15 C16 C21 C20 178.2 . . . . ?
C16 C17 C18 C19 0.8 . . . . ?
C17 C16 C21 O4 175.3 . . . . ?
C17 C16 C21 C20 -3.0 . . . . ?
C17 C18 C19 C20 -2.6 . . . . ?
C18 C19 C20 C21 1.5 . . . . ?
C19 C20 C21 O4 -177.1 . . . . ?
C19 C20 C21 C16 1.3 . . . . ?
C21 C16 C17 C18 1.9 . . . . ?
C22 C23 C24 C25 178.3 . . . . ?
C22 C23 C28 C27 -178.8 . . . . ?
C23 C24 C25 C26 -0.5 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 N1 -179.6 . . . . ?
C24 C25 C26 C27 1.9 . . . . ?
C25 C26 C27 C28 -2.2 . . . . ?
C26 N1 N2 C36 171.4 . . . . ?
C26 N1 C29 N3 -169.6 . . . . ?
C26 N1 C29 C35 15.0 . . . . ?
C26 C27 C28 C23 1.3 . . . . ?
C28 C23 C24 C25 -0.4 . . . . ?
C29 N1 N2 C36 -0.1 . . . . ?
C29 N1 C26 C25 59.9 . . . . ?
C29 N1 C26 C27 -121.5 . . . . ?
C29 N3 C36 N2 0.4 . . . . ?
C29 N3 C36 C37 -175.9 . . . . ?
C30 C31 C32 C33 -3.7 . . . . ?
C31 C30 C35 C29 179.0 . . . . ?
C31 C30 C35 C34 1.6 . . . . ?
C31 C32 C33 C34 -0.2 . . . . ?
C32 C33 C34 O8 -176.5 . . . . ?
C32 C33 C34 C35 4.8 . . . . ?
C33 C34 C35 C29 177.0 . . . . ?
C33 C34 C35 C30 -5.5 . . . . ?
C35 C30 C31 C32 2.9 . . . . ?
C36 N3 C29 N1 -0.4 . . . . ?
C36 N3 C29 C35 175.4 . . . . ?
C36 C37 C38 O7 6.1 . . . . ?
C36 C37 C38 C39 -173.4 . . . . ?
C36 C37 C42 C41 173.5 . . . . ?
C37 C38 C39 C40 0.4 . . . . ?
C38 C37 C42 C41 -1.1 . . . . ?
C38 C39 C40 C41 -2.3 . . . . ?
C39 C40 C41 C42 2.4 . . . . ?
C40 C41 C42 C37 -0.7 . . . . ?
C42 C37 C38 O7 -179.2 . . . . ?
C42 C37 C38 C39 1.3 . . . . ?
C43 C44 C45 C46 177.2 . . . . ?
C43 C44 C254 C48 -178.5 . . . . ?
C44 C45 C46 C47 2.1 . . . . ?
C45 C44 C254 C48 1.1 . . . . ?
C45 C46 C47 N24 -179.0 . . . . ?
C45 C46 C47 C48 -0.5 . . . . ?
C46 C47 C48 C254 -0.8 . . . . ?
C47 N24 C57 N22 173.7 . . . . ?
C47 N24 C57 C58 -7.7 . . . . ?
C47 C48 C254 C44 0.5 . . . . ?
C51 C52 C53 C54 1.8 . . . . ?
C52 C51 C56 C55 3.1 . . . . ?
C52 C51 C253 N22 -168.4 . . . . ?
C52 C51 C253 N23 8.5 . . . . ?
C52 C53 C54 C55 0.8 . . . . ?
C53 C54 C55 C56 -1.3 . . . . ?
C54 C55 C56 C51 -0.7 . . . . ?
C56 C51 C52 O11 177.6 . . . . ?
C56 C51 C52 C53 -3.7 . . . . ?
C56 C51 C253 N22 11.0 . . . . ?
C56 C51 C253 N23 -172.1 . . . . ?
C57 N22 C253 N23 -1.1 . . . . ?
C57 N22 C253 C51 176.0 . . . . ?
C57 N24 C47 C46 -72.2 . . . . ?
C57 N24 C47 C48 109.3 . . . . ?
C57 C58 C59 C60 179.7 . . . . ?
C57 C58 C63 O12 4.4 . . . . ?
C57 C58 C63 C62 -177.8 . . . . ?
C58 C59 C60 C61 -2.5 . . . . ?
C59 C58 C63 O12 -174.9 . . . . ?
C59 C58 C63 C62 3.0 . . . . ?
C59 C60 C61 C62 4.2 . . . . ?
C60 C61 C62 C63 -2.3 . . . . ?
C61 C62 C63 O12 176.6 . . . . ?
C61 C62 C63 C58 -1.3 . . . . ?
C63 C58 C59 C60 -1.1 . . . . ?
C64 C65 C66 C67 178.7 . . . . ?
C64 C65 C70 C69 179.7 . . . . ?
C65 C66 C67 C68 2.0 . . . . ?
C66 C65 C70 C69 -1.2 . . . . ?
C66 C67 C68 N4 176.8 . . . . ?
C66 C67 C68 C69 -2.0 . . . . ?
C67 C68 C69 C70 0.4 . . . . ?
C68 N4 N5 C78 -173.6 . . . . ?
C68 N4 C71 N6 172.3 . . . . ?
C68 N4 C71 C72 -8.9 . . . . ?
C68 C69 C70 C65 1.2 . . . . ?
C70 C65 C66 C67 -0.4 . . . . ?
C71 N4 N5 C78 -0.7 . . . . ?
C71 N4 C68 C67 -72.6 . . . . ?
C71 N4 C68 C69 106.2 . . . . ?
C71 N6 C78 N5 -0.2 . . . . ?
C71 N6 C78 C79 178.0 . . . . ?
C71 C72 C73 C74 178.9 . . . . ?
C71 C72 C77 O15 1.6 . . . . ?
C71 C72 C77 C76 -178.2 . . . . ?
C72 C73 C74 C75 -0.4 . . . . ?
C73 C72 C77 O15 -176.8 . . . . ?
C73 C72 C77 C76 3.4 . . . . ?
C73 C74 C75 C76 3.0 . . . . ?
C74 C75 C76 C77 -2.4 . . . . ?
C75 C76 C77 O15 179.2 . . . . ?
C75 C76 C77 C72 -0.9 . . . . ?
C77 C72 C73 C74 -2.8 . . . . ?
C78 N6 C71 N4 -0.2 . . . . ?
C78 N6 C71 C72 -179.0 . . . . ?
C78 C79 C80 C81 -175.9 . . . . ?
C78 C79 C84 O16 -5.1 . . . . ?
C78 C79 C84 C83 174.7 . . . . ?
C79 C80 C81 C82 0.9 . . . . ?
C80 C79 C84 O16 178.1 . . . . ?
C80 C79 C84 C83 -2.1 . . . . ?
C80 C81 C82 C83 -1.6 . . . . ?
C81 C82 C83 C84 0.4 . . . . ?
C82 C83 C84 O16 -178.7 . . . . ?
C82 C83 C84 C79 1.5 . . . . ?
C84 C79 C80 C81 0.8 . . . . ?
C85 C86 C87 C88 175.6 . . . . ?
C85 C86 C91 C90 -178.7 . . . . ?
C86 C87 C88 C89 3.7 . . . . ?
C87 C86 C91 C90 -0.6 . . . . ?
C87 C88 C89 N29 -177.3 . . . . ?
C87 C88 C89 C90 -2.0 . . . . ?
C88 C89 C90 C91 -0.9 . . . . ?
C89 N29 N30 C99 -179.6 . . . . ?
C89 N29 C92 N28 179.0 . . . . ?
C89 N29 C92 C93 -1.6 . . . . ?
C89 C90 C91 C86 2.2 . . . . ?
C91 C86 C87 C88 -2.4 . . . . ?
C92 N28 C99 N30 -1.3 . . . . ?
C92 N28 C99 C100 176.2 . . . . ?
C92 N29 N30 C99 1.6 . . . . ?
C92 N29 C89 C88 -63.7 . . . . ?
C92 N29 C89 C90 120.9 . . . . ?
C92 C93 C94 C95 -179.5 . . . . ?
C92 C93 C98 O19 1.5 . . . . ?
C92 C93 C98 C97 -179.1 . . . . ?
C93 C94 C95 C96 1.6 . . . . ?
C94 C93 C98 O19 -173.6 . . . . ?
C94 C93 C98 C97 5.8 . . . . ?
C94 C95 C96 C97 0.3 . . . . ?
C95 C96 C97 C98 0.9 . . . . ?
C96 C97 C98 O19 175.5 . . . . ?
C96 C97 C98 C93 -4.0 . . . . ?
C98 C93 C94 C95 -4.6 . . . . ?
C99 N28 C92 N29 2.3 . . . . ?
C99 N28 C92 C93 -177.1 . . . . ?
C99 C100 C101 C102 -175.2 . . . . ?
C99 C100 C105 O20 -5.3 . . . . ?
C99 C100 C105 C104 175.1 . . . . ?
C100 C101 C102 C103 0.4 . . . . ?
C101 C100 C105 O20 178.6 . . . . ?
C101 C100 C105 C104 -1.0 . . . . ?
C101 C102 C103 C104 -1.7 . . . . ?
C102 C103 C104 C105 1.6 . . . . ?
C103 C104 C105 O20 -179.8 . . . . ?
C103 C104 C105 C100 -0.2 . . . . ?
C105 C100 C101 C102 0.9 . . . . ?
C106 C107 C108 C109 177.2 . . . . ?
C106 C107 C112 C111 -177.3 . . . . ?
C107 C108 C109 C110 0.9 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C108 C109 C110 N8 -177.4 . . . . ?
C108 C109 C110 C111 -1.4 . . . . ?
C109 C110 C111 C112 1.2 . . . . ?
C110 N8 C113 N9 -177.2 . . . . ?
C110 N8 C113 C114 3.6 . . . . ?
C110 C111 C112 C107 -0.5 . . . . ?
C112 C107 C108 C109 -0.2 . . . . ?
C113 N8 C110 C109 -121.1 . . . . ?
C113 N8 C110 C111 62.9 . . . . ?
C113 N9 C120 N7 2.1 . . . . ?
C113 N9 C120 C121 -178.2 . . . . ?
C113 C114 C115 C116 -179.8 . . . . ?
C113 C114 C119 O24 -3.2 . . . . ?
C113 C114 C119 C118 178.6 . . . . ?
C114 C115 C116 C117 0.4 . . . . ?
C115 C114 C119 O24 174.3 . . . . ?
C115 C114 C119 C118 -3.9 . . . . ?
C115 C116 C117 C118 -2.7 . . . . ?
C116 C117 C118 C119 1.6 . . . . ?
C117 C118 C119 O24 -176.7 . . . . ?
C117 C118 C119 C114 1.6 . . . . ?
C119 C114 C115 C116 2.9 . . . . ?
C120 N7 N8 C110 178.6 . . . . ?
C120 N7 N8 C113 -1.5 . . . . ?
C120 N9 C113 N8 -3.0 . . . . ?
C120 N9 C113 C114 176.3 . . . . ?
C120 C121 C122 C123 173.9 . . . . ?
C120 C121 C126 O23 6.8 . . . . ?
C120 C121 C126 C125 -174.5 . . . . ?
C121 C122 C123 C124 0.1 . . . . ?
C122 C121 C126 O23 -178.5 . . . . ?
C122 C121 C126 C125 0.2 . . . . ?
C122 C123 C124 C125 1.3 . . . . ?
C123 C124 C125 C126 -2.0 . . . . ?
C124 C125 C126 O23 180.0 . . . . ?
C124 C125 C126 C121 1.2 . . . . ?
C126 C121 C122 C123 -0.8 . . . . ?
C127 C128 C129 C130 178.8 . . . . ?
C127 C128 C133 C132 -178.9 . . . . ?
C128 C129 C130 C131 -1.3 . . . . ?
C129 C128 C133 C132 -1.6 . . . . ?
C129 C130 C131 N10 -177.8 . . . . ?
C129 C130 C131 C132 1.4 . . . . ?
C130 C131 C132 C133 -1.5 . . . . ?
C131 N10 N11 C141 -174.3 . . . . ?
C131 N10 C134 N12 172.7 . . . . ?
C131 N10 C134 C135 -9.5 . . . . ?
C131 C132 C133 C128 1.6 . . . . ?
C133 C128 C129 C130 1.4 . . . . ?
C134 N10 N11 C141 1.0 . . . . ?
C134 N10 C131 C130 -54.9 . . . . ?
C134 N10 C131 C132 125.9 . . . . ?
C134 N12 C141 N11 -0.8 . . . . ?
C134 N12 C141 C142 176.1 . . . . ?
C134 C135 C136 C137 -177.9 . . . . ?
C134 C135 C140 O28 -0.2 . . . . ?
C134 C135 C140 C139 -178.0 . . . . ?
C135 C136 C137 C138 -1.6 . . . . ?
C136 C135 C140 O28 -175.4 . . . . ?
C136 C135 C140 C139 6.8 . . . . ?
C136 C137 C138 C139 2.6 . . . . ?
C137 C138 C139 C140 1.2 . . . . ?
C138 C139 C140 O28 176.1 . . . . ?
C138 C139 C140 C135 -6.0 . . . . ?
C140 C135 C136 C137 -3.0 . . . . ?
C141 N12 C134 N10 1.4 . . . . ?
C141 N12 C134 C135 -176.5 . . . . ?
C141 C142 C143 O27 -5.7 . . . . ?
C141 C142 C143 C144 173.0 . . . . ?
C141 C142 C147 C146 -173.6 . . . . ?
C142 C143 C144 C145 3.2 . . . . ?
C143 C142 C147 C146 3.1 . . . . ?
C143 C144 C145 C146 -2.1 . . . . ?
C144 C145 C146 C147 1.6 . . . . ?
C145 C146 C147 C142 -2.1 . . . . ?
C147 C142 C143 O27 177.5 . . . . ?
C147 C142 C143 C144 -3.7 . . . . ?
C148 C149 C150 C151 -176.7 . . . . ?
C148 C149 C154 C153 178.9 . . . . ?
C149 C150 C151 C152 -3.2 . . . . ?
C150 C149 C154 C153 0.7 . . . . ?
C150 C151 C152 N27 179.8 . . . . ?
C150 C151 C152 C153 2.9 . . . . ?
C151 C152 C153 C154 -0.8 . . . . ?
C152 N27 C155 N25 -171.2 . . . . ?
C152 N27 C155 C156 12.0 . . . . ?
C152 C153 C154 C149 -1.0 . . . . ?
C154 C149 C150 C151 1.5 . . . . ?
C155 N25 C162 N26 0.4 . . . . ?
C155 N25 C162 C163 -176.1 . . . . ?
C155 N27 C152 C151 59.5 . . . . ?
C155 N27 C152 C153 -123.4 . . . . ?
C155 C156 C157 C158 178.5 . . . . ?
C155 C156 C161 O47 0.8 . . . . ?
C155 C156 C161 C160 -179.8 . . . . ?
C156 C157 C158 C159 0.1 . . . . ?
C157 C156 C161 O47 177.5 . . . . ?
C157 C156 C161 C160 -3.1 . . . . ?
C157 C158 C159 C160 -1.2 . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C159 C160 C161 O47 -178.4 . . . . ?
C159 C160 C161 C156 2.2 . . . . ?
C161 C156 C157 C158 2.0 . . . . ?
C162 N25 C155 N27 -0.7 . . . . ?
C162 N25 C155 C156 176.3 . . . . ?
C162 N26 N27 C152 172.7 . . . . ?
C162 N26 N27 C155 -0.5 . . . . ?
C162 C163 C164 O48 5.1 . . . . ?
C162 C163 C164 C165 -173.7 . . . . ?
C162 C163 C168 C167 176.0 . . . . ?
C163 C164 C165 C166 -2.6 . . . . ?
C164 C163 C168 C167 -1.0 . . . . ?
C164 C165 C166 C167 -0.2 . . . . ?
C165 C166 C167 C168 2.5 . . . . ?
C166 C167 C168 C163 -1.8 . . . . ?
C168 C163 C164 O48 -177.9 . . . . ?
C168 C163 C164 C165 3.2 . . . . ?
C169 C170 C171 C172 -179.1 . . . . ?
C169 C170 C175 C174 179.1 . . . . ?
C170 C171 C172 C173 0.2 . . . . ?
C171 C170 C175 C174 -0.9 . . . . ?
C171 C172 C173 N13 179.9 . . . . ?
C171 C172 C173 C174 -1.3 . . . . ?
C172 C173 C174 C175 1.3 . . . . ?
C173 N13 N15 C176 169.9 . . . . ?
C173 N13 C183 N14 -169.3 . . . . ?
C173 N13 C183 C184 13.9 . . . . ?
C173 C174 C175 C170 -0.2 . . . . ?
C175 C170 C171 C172 0.9 . . . . ?
C176 N14 C183 N13 1.3 . . . . ?
C176 N14 C183 C184 178.4 . . . . ?
C176 C177 C178 O35 5.7 . . . . ?
C176 C177 C178 C179 -174.2 . . . . ?
C176 C177 C182 C181 174.5 . . . . ?
C177 C178 C179 C180 -0.4 . . . . ?
C178 C177 C182 C181 -1.0 . . . . ?
C178 C179 C180 C181 -0.6 . . . . ?
C179 C180 C181 C182 0.7 . . . . ?
C180 C181 C182 C177 0.1 . . . . ?
C182 C177 C178 O35 -178.9 . . . . ?
C182 C177 C178 C179 1.2 . . . . ?
C183 N13 N15 C176 -0.3 . . . . ?
C183 N13 C173 C172 -118.6 . . . . ?
C183 N13 C173 C174 62.6 . . . . ?
C183 N14 C176 N15 -1.6 . . . . ?
C183 N14 C176 C177 -178.1 . . . . ?
C183 C184 C185 C186 -177.9 . . . . ?
C183 C184 C189 O36 -4.6 . . . . ?
C183 C184 C189 C188 176.4 . . . . ?
C184 C185 C186 C187 1.2 . . . . ?
C185 C184 C189 O36 175.1 . . . . ?
C185 C184 C189 C188 -3.8 . . . . ?
C185 C186 C187 C188 -3.2 . . . . ?
C186 C187 C188 C189 1.7 . . . . ?
C187 C188 C189 O36 -177.2 . . . . ?
C187 C188 C189 C184 1.9 . . . . ?
C189 C184 C185 C186 2.3 . . . . ?
C190 C191 C192 C193 -178.7 . . . . ?
C190 C191 C196 C195 -179.5 . . . . ?
C191 C192 C193 C194 -0.9 . . . . ?
C192 C191 C196 C195 -0.3 . . . . ?
C192 C193 C194 N36 178.1 . . . . ?
C192 C193 C194 C195 -2.0 . . . . ?
C193 C194 C195 C196 3.8 . . . . ?
C194 N36 C204 N34 -168.6 . . . . ?
C194 N36 C204 C205 11.4 . . . . ?
C194 C195 C196 C191 -2.6 . . . . ?
C196 C191 C192 C193 2.1 . . . . ?
C197 N34 C204 N36 -0.7 . . . . ?
C197 N34 C204 C205 179.3 . . . . ?
C197 N35 N36 C194 170.0 . . . . ?
C197 N35 N36 C204 -1.0 . . . . ?
C197 C198 C199 O32 3.3 . . . . ?
C197 C198 C199 C200 -174.1 . . . . ?
C197 C198 C203 C202 177.0 . . . . ?
C198 C199 C200 C201 -2.7 . . . . ?
C199 C198 C203 C202 -0.3 . . . . ?
C199 C200 C201 C202 -0.5 . . . . ?
C200 C201 C202 C203 3.4 . . . . ?
C201 C202 C203 C198 -3.0 . . . . ?
C203 C198 C199 O32 -179.5 . . . . ?
C203 C198 C199 C200 3.1 . . . . ?
C204 N34 C197 N35 0.1 . . . . ?
C204 N34 C197 C198 -177.1 . . . . ?
C204 N36 C194 C193 -120.9 . . . . ?
C204 N36 C194 C195 59.3 . . . . ?
C204 C205 C206 C207 -178.5 . . . . ?
C204 C205 C210 O31 -0.8 . . . . ?
C204 C205 C210 C209 177.6 . . . . ?
C205 C206 C207 C208 -0.1 . . . . ?
C206 C205 C210 O31 176.9 . . . . ?
C206 C205 C210 C209 -4.6 . . . . ?
C206 C207 C208 C209 -2.9 . . . . ?
C207 C208 C209 C210 2.1 . . . . ?
C208 C209 C210 O31 -179.7 . . . . ?
C208 C209 C210 C205 1.7 . . . . ?
C210 C205 C206 C207 3.8 . . . . ?
C211 C212 C213 C214 -176.9 . . . . ?
C211 C212 C217 C216 176.9 . . . . ?
C212 C213 C214 C215 -1.4 . . . . ?
C213 C212 C217 C216 -0.7 . . . . ?
C213 C214 C215 N31 178.7 . . . . ?
C213 C214 C215 C216 1.8 . . . . ?
C214 C215 C216 C217 -1.6 . . . . ?
C215 N31 N32 C225 -178.2 . . . . ?
C215 N31 C218 N33 178.1 . . . . ?
C215 N31 C218 C219 -4.9 . . . . ?
C215 C216 C217 C212 1.1 . . . . ?
C217 C212 C213 C214 0.9 . . . . ?
C218 N31 N32 C225 1.9 . . . . ?
C218 N31 C215 C214 117.9 . . . . ?
C218 N31 C215 C216 -65.2 . . . . ?
C218 N33 C225 N32 -0.1 . . . . ?
C218 N33 C225 C226 177.4 . . . . ?
C218 C219 C220 C221 -179.8 . . . . ?
C218 C219 C224 O40 1.9 . . . . ?
C218 C219 C224 C223 -178.1 . . . . ?
C219 C220 C221 C222 -0.9 . . . . ?
C220 C219 C224 O40 -174.4 . . . . ?
C220 C219 C224 C223 5.7 . . . . ?
C220 C221 C222 C223 4.1 . . . . ?
C221 C222 C223 C224 -2.1 . . . . ?
C222 C223 C224 O40 177.3 . . . . ?
C222 C223 C224 C219 -2.8 . . . . ?
C224 C219 C220 C221 -3.9 . . . . ?
C225 N33 C218 N31 1.3 . . . . ?
C225 N33 C218 C219 -175.7 . . . . ?
C225 C226 C227 C228 -176.3 . . . . ?
C225 C226 C231 O39 -4.7 . . . . ?
C225 C226 C231 C230 174.1 . . . . ?
C226 C227 C228 C229 3.6 . . . . ?
C227 C226 C231 O39 179.7 . . . . ?
C227 C226 C231 C230 -1.5 . . . . ?
C227 C228 C229 C230 -4.1 . . . . ?
C228 C229 C230 C231 1.9 . . . . ?
C229 C230 C231 O39 179.9 . . . . ?
C229 C230 C231 C226 1.0 . . . . ?
C231 C226 C227 C228 -0.9 . . . . ?
C232 C233 C234 C235 176.6 . . . . ?
C232 C233 C238 C237 -176.0 . . . . ?
C233 C234 C235 C236 -0.5 . . . . ?
C234 C233 C238 C237 1.1 . . . . ?
C234 C235 C236 N16 -177.4 . . . . ?
C234 C235 C236 C237 0.7 . . . . ?
C235 C236 C237 C238 0.0 . . . . ?
C236 N16 N17 C239 -178.1 . . . . ?
C236 N16 C246 N18 178.4 . . . . ?
C236 N16 C246 C247 -6.3 . . . . ?
C236 C237 C238 C233 -0.9 . . . . ?
C238 C233 C234 C235 -0.4 . . . . ?
C239 N18 C246 N16 -0.3 . . . . ?
C239 N18 C246 C247 -175.8 . . . . ?
C239 C240 C241 C242 -175.8 . . . . ?
C239 C240 C245 O43 -2.1 . . . . ?
C239 C240 C245 C244 172.9 . . . . ?
C240 C241 C242 C243 0.2 . . . . ?
C241 C240 C245 O43 -180.0 . . . . ?
C241 C240 C245 C244 -5.0 . . . . ?
C241 C242 C243 C244 0.5 . . . . ?
C242 C243 C244 C245 -3.5 . . . . ?
C243 C244 C245 O43 -178.9 . . . . ?
C243 C244 C245 C240 5.7 . . . . ?
C245 C240 C241 C242 2.1 . . . . ?
C246 N16 N17 C239 0.8 . . . . ?
C246 N16 C236 C235 -67.0 . . . . ?
C246 N16 C236 C237 114.9 . . . . ?
C246 N18 C239 N17 0.9 . . . . ?
C246 N18 C239 C240 176.3 . . . . ?
C246 C247 C248 C249 180.0 . . . . ?
C246 C247 C252 O44 3.1 . . . . ?
C246 C247 C252 C251 -178.6 . . . . ?
C247 C248 C249 C250 -2.1 . . . . ?
C248 C247 C252 O44 -177.1 . . . . ?
C248 C247 C252 C251 1.1 . . . . ?
C248 C249 C250 C251 2.6 . . . . ?
C249 C250 C251 C252 -1.3 . . . . ?
C250 C251 C252 O44 177.8 . . . . ?
C250 C251 C252 C247 -0.6 . . . . ?
C252 C247 C248 C249 0.2 . . . . ?
C253 N22 C57 N24 0.8 . . . . ?
C253 N22 C57 C58 -177.8 . . . . ?
C253 N23 N24 C47 -175.2 . . . . ?
C253 N23 N24 C57 -0.3 . . . . ?
C253 C51 C52 O11 -3.0 . . . . ?
C253 C51 C52 C53 175.8 . . . . ?
C253 C51 C56 C55 -176.3 . . . . ?
C254 C44 C45 C46 -2.4 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 608 67 ' '
2 0.240 0.219 0.300 7 0 ' '
3 0.250 0.219 0.633 7 1 ' '
4 0.260 0.224 0.967 8 0 ' '
5 0.739 0.776 0.033 8 0 ' '
6 0.750 0.781 0.367 7 0 ' '
7 0.760 0.781 0.700 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.673
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.497(13)
2 0.503(13)

