# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Phen_Tb
_database_code_depnum_ccdc_archive 'CCDC 2047787'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H54 N31 O21 Tb3'
_chemical_formula_weight         2142.20

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   32.353(5)
_cell_length_b                   35.316(6)
_cell_length_c                   13.8018(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15769(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14435
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      30.216

_exptl_crystal_description       Cube
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             8432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    2.756
_shelx_estimated_absorpt_T_min   0.3407
_shelx_estimated_absorpt_T_max   0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45670241
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1765 before correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            39099
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             8142
_reflns_number_gt                6898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.791
_reflns_Friedel_fraction_full    0.824

_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.
;

_computing_data_collection       'Bruker APEX-3'
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.144(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8142
_refine_ls_number_parameters     565
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.500000 0.500000 0.59744(6) 0.0174(2) Uani 1 2 d S T P . .
Tb2 Tb 0.47313(2) 0.61578(2) 0.58854(4) 0.02059(19) Uani 1 1 d . . . . .
O1 O 0.5249(2) 0.5666(3) 0.6076(8) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.4585(3) 0.5505(3) 0.5367(7) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.6783(4) 0.4443(4) 0.6877(12) 0.043(4) Uani 1 1 d . . . . .
N2 N 0.6060(3) 0.4853(4) 0.6715(9) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.603077 0.461406 0.687896 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5738(3) 0.5092(3) 0.6520(8) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.5804(3) 0.6084(3) 0.6025(11) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.5483(3) 0.6352(3) 0.6037(11) 0.028(3) Uani 1 1 d . . . . .
N6 N 0.4902(4) 0.6868(3) 0.6289(9) 0.025(3) Uani 1 1 d . . . . .
N7 N 0.4126(3) 0.6647(4) 0.6099(8) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.4015(4) 0.5996(4) 0.5230(10) 0.029(3) Uani 1 1 d . . . . .
N9 N 0.3951(4) 0.5664(4) 0.4701(10) 0.031(3) Uani 1 1 d . . . . .
N10 N 0.4575(4) 0.4843(4) 0.4446(9) 0.026(3) Uani 1 1 d . . . . .
N11 N 0.4525(4) 0.4576(4) 0.3786(9) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.468082 0.437125 0.376502 0.034 Uiso 1 1 calc R U . . .
N12 N 0.4377(6) 0.4092(5) 0.2266(14) 0.065(6) Uani 1 1 d . . . . .
C1 C 0.7133(5) 0.4233(5) 0.6932(14) 0.040(4) Uani 1 1 d . . . . .
H1B H 0.711602 0.396524 0.698807 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7528(5) 0.4415(6) 0.6907(16) 0.048(5) Uani 1 1 d . . . . .
H2B H 0.777125 0.426658 0.696964 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7561(4) 0.4791(5) 0.6796(13) 0.034(4) Uani 1 1 d . . . . .
H3A H 0.782426 0.490927 0.678008 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7199(4) 0.5006(5) 0.6704(13) 0.031(3) Uani 1 1 d . . . . .
H4A H 0.721113 0.527240 0.660812 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6822(4) 0.4819(5) 0.6756(13) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.6432(4) 0.5033(5) 0.6623(12) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.6352(4) 0.5400(5) 0.6364(11) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.654651 0.559586 0.624166 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5918(4) 0.5425(4) 0.6318(11) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.5644(4) 0.5750(4) 0.6127(11) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5607(5) 0.6693(4) 0.6164(12) 0.032(4) Uani 1 1 d . . . . .
H10A H 0.589248 0.675386 0.614661 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5302(4) 0.6982(5) 0.6334(10) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.5414(6) 0.7353(5) 0.6633(12) 0.036(4) Uani 1 1 d . . . . .
H12A H 0.569697 0.741940 0.669605 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5114(6) 0.7612(5) 0.6828(12) 0.038(4) Uani 1 1 d . . . . .
H13A H 0.518529 0.786504 0.699004 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4696(5) 0.7498(5) 0.6787(13) 0.034(4) Uani 1 1 d . . . . .
C15 C 0.4365(6) 0.7765(5) 0.6967(15) 0.047(5) Uani 1 1 d . . . . .
H15A H 0.442466 0.801763 0.715869 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3964(6) 0.7648(6) 0.6857(15) 0.045(4) Uani 1 1 d . . . . .
H16A H 0.374624 0.782268 0.697657 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3865(5) 0.7278(5) 0.6573(13) 0.036(4) Uani 1 1 d . . . . .
C18 C 0.3455(5) 0.7146(5) 0.6416(13) 0.037(4) Uani 1 1 d . . . . .
H18A H 0.322759 0.730932 0.653128 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3387(5) 0.6781(5) 0.6099(11) 0.035(4) Uani 1 1 d . . . . .
H19A H 0.311419 0.669107 0.599547 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3729(4) 0.6544(4) 0.5930(12) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.4186(5) 0.7009(4) 0.6399(10) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.4613(5) 0.7131(4) 0.6506(11) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.3678(5) 0.6176(5) 0.5466(11) 0.032(4) Uani 1 1 d . . . . .
H23A H 0.341186 0.607221 0.534131 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4271(4) 0.5443(4) 0.4786(11) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.4285(4) 0.5104(4) 0.4213(11) 0.024(3) Uani 1 1 d . . . . .
C26 C 0.4046(4) 0.4985(4) 0.3404(13) 0.032(3) Uani 1 1 d . . . . .
H26A H 0.382067 0.511440 0.311080 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4214(5) 0.4642(5) 0.3140(12) 0.035(4) Uani 1 1 d . . . . .
C28 C 0.4120(6) 0.4374(5) 0.2363(14) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.3775(5) 0.4428(5) 0.1793(13) 0.036(4) Uani 1 1 d . . . . .
H29A H 0.360764 0.464695 0.186898 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3679(6) 0.4157(5) 0.1112(13) 0.044(5) Uani 1 1 d . . . . .
H30A H 0.343796 0.417785 0.072420 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3953(7) 0.3848(5) 0.1011(15) 0.054(5) Uani 1 1 d . . . . .
H31A H 0.389708 0.365224 0.055763 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4306(8) 0.3836(7) 0.1589(19) 0.069(8) Uani 1 1 d . . . . .
H32A H 0.450096 0.363815 0.149258 0.083 Uiso 1 1 calc R U . . .
O1S O 0.4932(3) 0.5290(4) 0.7614(8) 0.034(3) Uani 1 1 d . . . . .
O2S O 0.500000 0.500000 0.8975(11) 0.042(4) Uani 1 2 d S T P . .
N1S N 0.500000 0.500000 0.8082(15) 0.033(4) Uani 1 2 d S T P . .
O1SA O 0.4992(4) 0.6063(5) 0.4219(11) 0.056(4) Uani 1 1 d . . . . .
O2SA O 0.4672(4) 0.6577(4) 0.4442(9) 0.040(3) Uani 1 1 d . . . . .
O3SA O 0.4927(7) 0.6481(6) 0.3042(13) 0.093(7) Uani 1 1 d . . . . .
N1SA N 0.4858(5) 0.6370(5) 0.3844(11) 0.039(4) Uani 1 1 d . . . . .
O1SB O 0.4317(3) 0.5895(3) 0.7210(8) 0.034(3) Uani 1 1 d . . . . .
O2SB O 0.4859(4) 0.6202(4) 0.7648(9) 0.040(3) Uani 1 1 d . . . . .
O3SB O 0.4476(5) 0.5920(4) 0.8753(9) 0.057(4) Uani 1 1 d . . . . .
N1SB N 0.4553(5) 0.6002(5) 0.7897(10) 0.038(3) Uani 1 1 d . . . . .
O1SS O 0.5971(6) 0.7086(5) 0.4292(13) 0.076(5) Uani 1 1 d . . . . .
N1SS N 0.6480(9) 0.6661(9) 0.387(2) 0.119(12) Uani 1 1 d D . . . .
C1SS C 0.6095(12) 0.6774(10) 0.4091(18) 0.095(11) Uani 1 1 d . . . . .
H1SA H 0.589085 0.658039 0.409171 0.114 Uiso 1 1 calc R U . . .
C2SS C 0.6827(11) 0.6915(14) 0.376(3) 0.21(3) Uani 1 1 d D . . . .
H2SA H 0.707466 0.676851 0.359147 0.255 Uiso 1 1 calc R U . . .
H2SB H 0.676873 0.709648 0.323660 0.255 Uiso 1 1 calc R U . . .
H2SC H 0.687300 0.705139 0.436417 0.255 Uiso 1 1 calc R U . . .
C3SS C 0.6567(14) 0.6261(12) 0.374(3) 0.139(16) Uani 1 1 d . . . . .
H3SA H 0.667660 0.615827 0.435183 0.167 Uiso 1 1 calc R U . . .
H3SB H 0.677249 0.622808 0.322842 0.167 Uiso 1 1 calc R U . . .
H3SC H 0.631276 0.612745 0.357026 0.167 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 O2 2.384(9) . ?
Tb1 O2 2.384(9) 2_665 ?
Tb1 O1 2.491(10) . ?
Tb1 O1 2.491(10) 2_665 ?
Tb1 O1S 2.493(12) 2_665 ?
Tb1 O1S 2.493(12) . ?
Tb1 N3 2.525(10) . ?
Tb1 N3 2.525(10) 2_665 ?
Tb1 N10 2.579(12) . ?
Tb1 N10 2.579(12) 2_665 ?
Tb2 O1 2.427(9) . ?
Tb2 O1SB 2.451(11) . ?
Tb2 O2 2.459(10) . ?
Tb2 O1SA 2.472(15) . ?
Tb2 O2SB 2.473(13) . ?
Tb2 O2SA 2.491(12) . ?
Tb2 N5 2.536(11) . ?
Tb2 N8 2.553(13) . ?
Tb2 N6 2.629(12) . ?
Tb2 N7 2.630(11) . ?
O1 C9 1.313(16) . ?
O2 C24 1.313(16) . ?
N1 C5 1.34(2) . ?
N1 C1 1.36(2) . ?
N2 N3 1.365(16) . ?
N2 C6 1.366(18) . ?
N2 H2A 0.8800 . ?
N3 C8 1.342(19) . ?
N4 C9 1.297(19) . ?
N4 N5 1.403(15) . ?
N5 C10 1.282(19) . ?
N6 C22 1.350(19) . ?
N6 C11 1.357(19) . ?
N7 C20 1.354(17) . ?
N7 C21 1.357(19) . ?
N8 C23 1.303(19) . ?
N8 N9 1.398(19) . ?
N9 C24 1.302(18) . ?
N10 N11 1.322(17) . ?
N10 C25 1.353(18) . ?
N11 C27 1.366(18) . ?
N11 H11A 0.8800 . ?
N12 C28 1.30(2) . ?
N12 C32 1.32(3) . ?
C1 C2 1.43(3) . ?
C1 H1B 0.9500 . ?
C2 C3 1.34(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.40(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.48(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.406(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.48(2) . ?
C10 C11 1.44(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.42(2) . ?
C12 C13 1.36(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 C22 1.38(2) . ?
C14 C15 1.45(2) . ?
C15 C16 1.37(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.42(2) . ?
C17 C21 1.43(2) . ?
C18 C19 1.38(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.407(19) . ?
C19 H19A 0.9500 . ?
C20 C23 1.46(2) . ?
C21 C22 1.45(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.44(2) . ?
C25 C26 1.42(2) . ?
C26 C27 1.38(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.46(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.41(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1S N1S 1.231(16) . ?
O2S N1S 1.23(2) . ?
O1SA N1SA 1.28(2) . ?
O2SA N1SA 1.257(19) . ?
O3SA N1SA 1.195(19) . ?
O1SB N1SB 1.275(19) . ?
O2SB N1SB 1.26(2) . ?
O3SB N1SB 1.241(18) . ?
O1SS C1SS 1.21(4) . ?
N1SS C1SS 1.34(4) . ?
N1SS C2SS 1.45(2) . ?
N1SS C3SS 1.45(4) . ?
C1SS H1SA 0.9500 . ?
C2SS H2SA 0.9800 . ?
C2SS H2SB 0.9800 . ?
C2SS H2SC 0.9800 . ?
C3SS H3SA 0.9800 . ?
C3SS H3SB 0.9800 . ?
C3SS H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O2 138.8(5) . 2_665 ?
O2 Tb1 O1 59.7(3) . . ?
O2 Tb1 O1 123.0(3) 2_665 . ?
O2 Tb1 O1 123.0(3) . 2_665 ?
O2 Tb1 O1 59.7(3) 2_665 2_665 ?
O1 Tb1 O1 173.5(5) . 2_665 ?
O2 Tb1 O1S 132.5(4) . 2_665 ?
O2 Tb1 O1S 87.8(4) 2_665 2_665 ?
O1 Tb1 O1S 107.9(4) . 2_665 ?
O1 Tb1 O1S 65.8(4) 2_665 2_665 ?
O2 Tb1 O1S 87.8(4) . . ?
O2 Tb1 O1S 132.5(4) 2_665 . ?
O1 Tb1 O1S 65.8(4) . . ?
O1 Tb1 O1S 107.9(4) 2_665 . ?
O1S Tb1 O1S 49.7(6) 2_665 . ?
O2 Tb1 N3 122.7(4) . . ?
O2 Tb1 N3 70.7(4) 2_665 . ?
O1 Tb1 N3 63.6(3) . . ?
O1 Tb1 N3 114.2(3) 2_665 . ?
O1S Tb1 N3 72.4(4) 2_665 . ?
O1S Tb1 N3 76.1(4) . . ?
O2 Tb1 N3 70.7(4) . 2_665 ?
O2 Tb1 N3 122.7(4) 2_665 2_665 ?
O1 Tb1 N3 114.2(3) . 2_665 ?
O1 Tb1 N3 63.6(3) 2_665 2_665 ?
O1S Tb1 N3 76.1(4) 2_665 2_665 ?
O1S Tb1 N3 72.4(4) . 2_665 ?
N3 Tb1 N3 145.3(5) . 2_665 ?
O2 Tb1 N10 64.7(4) . . ?
O2 Tb1 N10 81.5(4) 2_665 . ?
O1 Tb1 N10 114.9(4) . . ?
O1 Tb1 N10 70.8(4) 2_665 . ?
O1S Tb1 N10 134.5(4) 2_665 . ?
O1S Tb1 N10 141.5(4) . . ?
N3 Tb1 N10 140.9(4) . . ?
N3 Tb1 N10 73.2(4) 2_665 . ?
O2 Tb1 N10 81.5(4) . 2_665 ?
O2 Tb1 N10 64.7(4) 2_665 2_665 ?
O1 Tb1 N10 70.8(4) . 2_665 ?
O1 Tb1 N10 114.9(4) 2_665 2_665 ?
O1S Tb1 N10 141.5(4) 2_665 2_665 ?
O1S Tb1 N10 134.5(4) . 2_665 ?
N3 Tb1 N10 73.2(4) . 2_665 ?
N3 Tb1 N10 140.9(4) 2_665 2_665 ?
N10 Tb1 N10 70.2(6) . 2_665 ?
O1 Tb2 O1SB 91.5(4) . . ?
O1 Tb2 O2 59.6(3) . . ?
O1SB Tb2 O2 75.9(4) . . ?
O1 Tb2 O1SA 76.7(4) . . ?
O1SB Tb2 O1SA 146.0(5) . . ?
O2 Tb2 O1SA 70.6(5) . . ?
O1 Tb2 O2SB 79.8(4) . . ?
O1SB Tb2 O2SB 51.8(4) . . ?
O2 Tb2 O2SB 112.2(4) . . ?
O1SA Tb2 O2SB 150.1(5) . . ?
O1 Tb2 O2SA 124.4(4) . . ?
O1SB Tb2 O2SA 141.3(4) . . ?
O2 Tb2 O2SA 108.1(4) . . ?
O1SA Tb2 O2SA 50.4(4) . . ?
O2SB Tb2 O2SA 139.6(4) . . ?
O1 Tb2 N5 61.4(3) . . ?
O1SB Tb2 N5 124.5(4) . . ?
O2 Tb2 N5 117.5(3) . . ?
O1SA Tb2 N5 77.7(5) . . ?
O2SB Tb2 N5 75.0(5) . . ?
O2SA Tb2 N5 88.8(4) . . ?
O1 Tb2 N8 120.3(4) . . ?
O1SB Tb2 N8 71.5(4) . . ?
O2 Tb2 N8 60.9(4) . . ?
O1SA Tb2 N8 87.1(5) . . ?
O2SB Tb2 N8 121.0(4) . . ?
O2SA Tb2 N8 77.3(5) . . ?
N5 Tb2 N8 163.9(5) . . ?
O1 Tb2 N6 121.0(3) . . ?
O1SB Tb2 N6 108.6(4) . . ?
O2 Tb2 N6 175.3(4) . . ?
O1SA Tb2 N6 104.8(5) . . ?
O2SB Tb2 N6 72.3(4) . . ?
O2SA Tb2 N6 67.5(4) . . ?
N5 Tb2 N6 61.6(4) . . ?
N8 Tb2 N6 118.6(4) . . ?
O1 Tb2 N7 166.5(4) . . ?
O1SB Tb2 N7 76.0(4) . . ?
O2 Tb2 N7 120.4(3) . . ?
O1SA Tb2 N7 116.5(4) . . ?
O2SB Tb2 N7 88.4(4) . . ?
O2SA Tb2 N7 69.0(4) . . ?
N5 Tb2 N7 121.9(4) . . ?
N8 Tb2 N7 60.7(4) . . ?
N6 Tb2 N7 60.3(4) . . ?
C9 O1 Tb2 121.0(9) . . ?
C9 O1 Tb1 122.1(9) . . ?
Tb2 O1 Tb1 116.5(3) . . ?
C24 O2 Tb1 121.7(9) . . ?
C24 O2 Tb2 118.8(9) . . ?
Tb1 O2 Tb2 119.4(4) . . ?
C5 N1 C1 118.1(14) . . ?
N3 N2 C6 111.5(12) . . ?
N3 N2 H2A 124.2 . . ?
C6 N2 H2A 124.2 . . ?
C8 N3 N2 104.5(10) . . ?
C8 N3 Tb1 117.5(8) . . ?
N2 N3 Tb1 134.4(9) . . ?
C9 N4 N5 108.3(10) . . ?
C10 N5 N4 113.8(11) . . ?
C10 N5 Tb2 124.3(10) . . ?
N4 N5 Tb2 121.8(8) . . ?
C22 N6 C11 116.6(13) . . ?
C22 N6 Tb2 123.9(10) . . ?
C11 N6 Tb2 119.5(9) . . ?
C20 N7 C21 116.4(12) . . ?
C20 N7 Tb2 120.6(9) . . ?
C21 N7 Tb2 123.0(9) . . ?
C23 N8 N9 114.5(13) . . ?
C23 N8 Tb2 124.3(11) . . ?
N9 N8 Tb2 120.5(8) . . ?
C24 N9 N8 109.6(12) . . ?
N11 N10 C25 103.8(12) . . ?
N11 N10 Tb1 141.4(9) . . ?
C25 N10 Tb1 114.7(9) . . ?
N10 N11 C27 114.6(13) . . ?
N10 N11 H11A 122.7 . . ?
C27 N11 H11A 122.7 . . ?
C28 N12 C32 119.0(17) . . ?
N1 C1 C2 119.8(16) . . ?
N1 C1 H1B 120.1 . . ?
C2 C1 H1B 120.1 . . ?
C3 C2 C1 121.2(16) . . ?
C3 C2 H2B 119.4 . . ?
C1 C2 H2B 119.4 . . ?
C2 C3 C4 118.8(16) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 118.1(16) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
N1 C5 C4 123.9(14) . . ?
N1 C5 C6 116.0(13) . . ?
C4 C5 C6 120.0(14) . . ?
N2 C6 C7 107.3(12) . . ?
N2 C6 C5 120.2(14) . . ?
C7 C6 C5 132.4(13) . . ?
C6 C7 C8 105.0(13) . . ?
C6 C7 H7A 127.5 . . ?
C8 C7 H7A 127.5 . . ?
N3 C8 C7 111.7(14) . . ?
N3 C8 C9 117.2(11) . . ?
C7 C8 C9 131.0(14) . . ?
N4 C9 O1 126.1(13) . . ?
N4 C9 C8 119.1(12) . . ?
O1 C9 C8 114.8(13) . . ?
N5 C10 C11 118.5(13) . . ?
N5 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
N6 C11 C12 122.0(14) . . ?
N6 C11 C10 115.9(14) . . ?
C12 C11 C10 121.8(14) . . ?
C13 C12 C11 119.8(16) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 118.9(16) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C22 C14 C13 117.7(15) . . ?
C22 C14 C15 121.1(16) . . ?
C13 C14 C15 121.1(16) . . ?
C16 C15 C14 119.0(17) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.9(17) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 124.2(16) . . ?
C16 C17 C21 120.1(15) . . ?
C18 C17 C21 115.7(15) . . ?
C19 C18 C17 120.3(15) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 118.9(15) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N7 C20 C19 123.7(14) . . ?
N7 C20 C23 115.2(12) . . ?
C19 C20 C23 120.9(13) . . ?
N7 C21 C17 124.9(14) . . ?
N7 C21 C22 116.6(13) . . ?
C17 C21 C22 118.5(14) . . ?
N6 C22 C14 124.9(14) . . ?
N6 C22 C21 115.6(13) . . ?
C14 C22 C21 119.4(14) . . ?
N8 C23 C20 116.6(14) . . ?
N8 C23 H23A 121.7 . . ?
C20 C23 H23A 121.7 . . ?
N9 C24 O2 124.9(14) . . ?
N9 C24 C25 118.3(13) . . ?
O2 C24 C25 116.8(12) . . ?
N10 C25 C26 111.3(13) . . ?
N10 C25 C24 117.3(13) . . ?
C26 C25 C24 131.4(13) . . ?
C27 C26 C25 104.6(12) . . ?
C27 C26 H26A 127.7 . . ?
C25 C26 H26A 127.7 . . ?
N11 C27 C26 105.6(14) . . ?
N11 C27 C28 121.4(15) . . ?
C26 C27 C28 133.0(14) . . ?
N12 C28 C29 124.3(17) . . ?
N12 C28 C27 115.9(15) . . ?
C29 C28 C27 119.7(15) . . ?
C30 C29 C28 118.4(16) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C31 117.6(15) . . ?
C29 C30 H30A 121.2 . . ?
C31 C30 H30A 121.2 . . ?
C32 C31 C30 118.7(17) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
N12 C32 C31 122(2) . . ?
N12 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
N1S O1S Tb1 96.8(11) . . ?
O1S N1S O1S 117(2) 2_665 . ?
O1S N1S O2S 121.7(10) 2_665 . ?
O1S N1S O2S 121.7(10) . . ?
N1SA O1SA Tb2 98.5(10) . . ?
N1SA O2SA Tb2 98.1(9) . . ?
O3SA N1SA O2SA 120.4(17) . . ?
O3SA N1SA O1SA 126.3(17) . . ?
O2SA N1SA O1SA 113.0(14) . . ?
N1SB O1SB Tb2 96.5(9) . . ?
N1SB O2SB Tb2 95.8(10) . . ?
O3SB N1SB O2SB 123.1(16) . . ?
O3SB N1SB O1SB 121.1(17) . . ?
O2SB N1SB O1SB 115.8(14) . . ?
C1SS N1SS C2SS 124(3) . . ?
C1SS N1SS C3SS 120(3) . . ?
C2SS N1SS C3SS 116(3) . . ?
O1SS C1SS N1SS 129(3) . . ?
O1SS C1SS H1SA 115.4 . . ?
N1SS C1SS H1SA 115.4 . . ?
N1SS C2SS H2SA 109.5 . . ?
N1SS C2SS H2SB 109.5 . . ?
H2SA C2SS H2SB 109.5 . . ?
N1SS C2SS H2SC 109.5 . . ?
H2SA C2SS H2SC 109.5 . . ?
H2SB C2SS H2SC 109.5 . . ?
N1SS C3SS H3SA 109.5 . . ?
N1SS C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
N1SS C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 109.5 . . ?

_refine_diff_density_max         3.382
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.275

####################################################################### 
# 
# 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_Phen-Gd
_database_code_depnum_ccdc_archive 'CCDC 2047786'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H54 Gd3 N31 O21'
_chemical_formula_weight         2137.19

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   32.418(2)
_cell_length_b                   35.298(3)
_cell_length_c                   13.7654(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15751.9(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    19356
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      32.049

_exptl_crystal_description       Cube
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             8408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    2.592
_shelx_estimated_absorpt_T_min   0.5094
_shelx_estimated_absorpt_T_max   0.7464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68247588
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1351 before correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            54794
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12497
_reflns_number_gt                10460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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.
;
_computing_data_collection       'Bruker APEX-3'
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+2.3493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12497
_refine_ls_number_parameters     567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.000000 0.000000 0.23975(3) 0.01628(10) Uani 1 2 d S T P . .
Gd2 Gd -0.02703(2) 0.11586(2) 0.23054(2) 0.01870(8) Uani 1 1 d . . . . .
O1 O 0.02504(13) 0.06704(13) 0.2496(4) 0.0213(11) Uani 1 1 d . . . . .
O2 O -0.04193(15) 0.05067(14) 0.1780(4) 0.0210(10) Uani 1 1 d . . . . .
N1 N 0.1785(2) -0.0555(2) 0.3284(6) 0.0357(17) Uani 1 1 d . . . . .
N2 N 0.10617(18) -0.01395(17) 0.3138(5) 0.0249(13) Uani 1 1 d . . . . .
H2A H 0.102960 -0.037829 0.330467 0.030 Uiso 1 1 calc R U . . .
N3 N 0.07449(18) 0.00996(16) 0.2954(5) 0.0214(12) Uani 1 1 d . . . . .
N4 N 0.08028(17) 0.10881(16) 0.2466(6) 0.0283(15) Uani 1 1 d . . . . .
N5 N 0.04842(18) 0.13546(15) 0.2455(6) 0.0263(14) Uani 1 1 d . . . . .
N6 N -0.00968(19) 0.18733(17) 0.2719(5) 0.0232(12) Uani 1 1 d . . . . .
N7 N -0.08797(18) 0.16521(16) 0.2518(4) 0.0225(12) Uani 1 1 d . . . . .
N8 N -0.09903(19) 0.09963(19) 0.1658(5) 0.0250(13) Uani 1 1 d . . . . .
N9 N -0.10545(19) 0.06669(18) 0.1129(5) 0.0267(13) Uani 1 1 d . . . . .
N10 N -0.04323(19) -0.01525(18) 0.0847(5) 0.0236(13) Uani 1 1 d . . . . .
N11 N -0.0477(2) -0.04304(18) 0.0198(5) 0.0271(14) Uani 1 1 d . . . . .
H11A H -0.032199 -0.063478 0.017863 0.033 Uiso 1 1 calc R U . . .
N12 N -0.0625(4) -0.0911(3) -0.1320(9) 0.082(4) Uani 1 1 d . . . . .
C1 C 0.2140(3) -0.0751(3) 0.3346(7) 0.039(2) Uani 1 1 d . . . . .
H1B H 0.212363 -0.101874 0.341024 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2525(3) -0.0588(3) 0.3321(8) 0.041(2) Uani 1 1 d . . . . .
H2B H 0.276587 -0.074045 0.337657 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2557(2) -0.0205(3) 0.3215(7) 0.0318(18) Uani 1 1 d . . . . .
H3A H 0.281967 -0.008519 0.320168 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2199(2) 0.0006(2) 0.3127(6) 0.0280(16) Uani 1 1 d . . . . .
H4B H 0.221147 0.027237 0.303931 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1820(2) -0.0178(2) 0.3169(6) 0.0265(15) Uani 1 1 d . . . . .
C6 C 0.1433(2) 0.0030(2) 0.3035(6) 0.0234(14) Uani 1 1 d . . . . .
C7 C 0.1351(2) 0.0402(2) 0.2782(6) 0.0259(15) Uani 1 1 d . . . . .
H7A H 0.154560 0.059760 0.266464 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0922(2) 0.0430(2) 0.2735(6) 0.0238(15) Uani 1 1 d . . . . .
C9 C 0.0638(2) 0.07481(19) 0.2546(6) 0.0231(15) Uani 1 1 d . . . . .
C10 C 0.0602(2) 0.1698(2) 0.2605(6) 0.0293(18) Uani 1 1 d . . . . .
H10A H 0.088705 0.176043 0.260435 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0294(2) 0.1986(2) 0.2774(6) 0.0263(16) Uani 1 1 d . . . . .
C12 C 0.0410(3) 0.2355(2) 0.3043(7) 0.0338(19) Uani 1 1 d . . . . .
H12B H 0.069341 0.242282 0.308142 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0111(3) 0.2615(2) 0.3247(6) 0.0347(19) Uani 1 1 d . . . . .
H13A H 0.018364 0.286671 0.341994 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0306(3) 0.2507(2) 0.3199(6) 0.0300(17) Uani 1 1 d . . . . .
C15 C -0.0644(3) 0.2761(3) 0.3385(7) 0.042(2) Uani 1 1 d . . . . .
H15A H -0.058691 0.301243 0.359431 0.051 Uiso 1 1 calc R U . . .
C16 C -0.1037(3) 0.2654(3) 0.3273(8) 0.042(2) Uani 1 1 d . . . . .
H16A H -0.125362 0.283086 0.338458 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1133(3) 0.2276(2) 0.2986(6) 0.0341(19) Uani 1 1 d . . . . .
C18 C -0.1543(3) 0.2148(3) 0.2837(7) 0.036(2) Uani 1 1 d . . . . .
H18A H -0.176862 0.231225 0.295913 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1612(2) 0.1785(2) 0.2517(6) 0.0315(18) Uani 1 1 d . . . . .
H19A H -0.188492 0.169532 0.241378 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1270(2) 0.15474(19) 0.2343(6) 0.0251(13) Uani 1 1 d . . . . .
C21 C -0.0814(2) 0.2013(2) 0.2818(5) 0.0249(15) Uani 1 1 d . . . . .
C22 C -0.0391(3) 0.2132(2) 0.2918(6) 0.0257(15) Uani 1 1 d . . . . .
C23 C -0.1322(2) 0.1177(2) 0.1902(6) 0.0244(16) Uani 1 1 d . . . . .
H23A H -0.158823 0.107237 0.179647 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0735(2) 0.04484(19) 0.1216(5) 0.0205(14) Uani 1 1 d . . . . .
C25 C -0.0726(2) 0.0102(2) 0.0630(6) 0.0239(15) Uani 1 1 d . . . . .
C26 C -0.0960(2) -0.00138(19) -0.0168(7) 0.0291(16) Uani 1 1 d . . . . .
H26A H -0.118409 0.011586 -0.046246 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0793(3) -0.0360(2) -0.0434(6) 0.0319(18) Uani 1 1 d . . . . .
C28 C -0.0892(3) -0.0626(2) -0.1215(8) 0.042(2) Uani 1 1 d . . . . .
C29 C -0.1235(3) -0.0578(3) -0.1789(7) 0.0356(19) Uani 1 1 d . . . . .
H29A H -0.140648 -0.036165 -0.171543 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1323(3) -0.0852(2) -0.2479(7) 0.040(2) Uani 1 1 d . . . . .
H30A H -0.156566 -0.083462 -0.286302 0.048 Uiso 1 1 calc R U . . .
C31 C -0.1051(4) -0.1152(3) -0.2601(9) 0.055(3) Uani 1 1 d . . . . .
H31A H -0.109965 -0.134183 -0.307681 0.066 Uiso 1 1 calc R U . . .
C32 C -0.0711(5) -0.1166(3) -0.2010(11) 0.079(5) Uani 1 1 d . . . . .
H32A H -0.052407 -0.137003 -0.209666 0.095 Uiso 1 1 calc R U . . .
O1S O -0.00677(18) 0.02974(16) 0.4047(4) 0.0295(12) Uani 1 1 d . . . . .
O2S O 0.000000 0.000000 0.5426(6) 0.042(2) Uani 1 2 d S T P . .
N1S N 0.000000 0.000000 0.4532(7) 0.0259(19) Uani 1 2 d S T P . .
O1SA O -0.06854(18) 0.08905(17) 0.3630(4) 0.0320(13) Uani 1 1 d . . . . .
O2SA O -0.0143(2) 0.12011(18) 0.4083(5) 0.0388(16) Uani 1 1 d . . . . .
O3SA O -0.0530(3) 0.0923(2) 0.5176(5) 0.0509(19) Uani 1 1 d . . . . .
N1SA N -0.0455(2) 0.1000(2) 0.4332(5) 0.0325(16) Uani 1 1 d . . . . .
O1SB O -0.03328(19) 0.15703(17) 0.0833(4) 0.0355(14) Uani 1 1 d . . . . .
O2SB O -0.0015(3) 0.1063(2) 0.0614(6) 0.072(3) Uani 1 1 d . . . . .
O3SB O -0.0078(3) 0.1469(3) -0.0578(6) 0.079(3) Uani 1 1 d . . . . .
N1SB N -0.0138(3) 0.1373(2) 0.0259(6) 0.0370(18) Uani 1 1 d . . . . .
O1SS O 0.0961(3) 0.2094(3) 0.0730(7) 0.072(2) Uani 1 1 d . . . . .
N1SS N 0.1455(6) 0.1649(5) 0.0311(12) 0.114(6) Uani 1 1 d . . . . .
C1SS C 0.1079(6) 0.1767(5) 0.0520(10) 0.089(5) Uani 1 1 d . . . . .
H1SA H 0.086985 0.157857 0.050827 0.107 Uiso 1 1 calc R U . . .
C2SS C 0.1812(6) 0.1952(7) 0.0187(16) 0.160(11) Uani 1 1 d . . . . .
H2SA H 0.169090 0.220562 0.013270 0.192 Uiso 1 1 calc R U . . .
H2SB H 0.196995 0.189502 -0.040145 0.192 Uiso 1 1 calc R U . . .
H2SC H 0.199454 0.194254 0.075327 0.192 Uiso 1 1 calc R U . . .
C3SS C 0.1556(9) 0.1265(5) 0.0169(19) 0.169(12) Uani 1 1 d . . . . .
H3SA H 0.130605 0.111027 0.022148 0.203 Uiso 1 1 calc R U . . .
H3SB H 0.175533 0.118508 0.066338 0.203 Uiso 1 1 calc R U . . .
H3SC H 0.167728 0.123214 -0.047822 0.203 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.402(5) . ?
Gd1 O2 2.402(5) 2 ?
Gd1 O1 2.505(5) 2 ?
Gd1 O1 2.505(5) . ?
Gd1 O1S 2.511(6) . ?
Gd1 O1S 2.511(6) 2 ?
Gd1 N3 2.558(6) . ?
Gd1 N3 2.558(6) 2 ?
Gd1 N10 2.609(6) 2 ?
Gd1 N10 2.609(6) . ?
Gd2 O1 2.426(4) . ?
Gd2 O1SA 2.456(6) . ?
Gd2 O2 2.460(5) . ?
Gd2 O2SA 2.487(7) . ?
Gd2 O2SB 2.494(7) . ?
Gd2 O1SB 2.502(6) . ?
Gd2 N5 2.550(6) . ?
Gd2 N8 2.563(6) . ?
Gd2 N6 2.647(6) . ?
Gd2 N7 2.650(6) . ?
O1 C9 1.289(8) . ?
O2 C24 1.303(8) . ?
N1 C5 1.345(10) . ?
N1 C1 1.347(10) . ?
N2 C6 1.351(9) . ?
N2 N3 1.353(8) . ?
N2 H2A 0.8800 . ?
N3 C8 1.334(9) . ?
N4 C9 1.318(9) . ?
N4 N5 1.397(8) . ?
N5 C10 1.286(9) . ?
N6 C11 1.329(9) . ?
N6 C22 1.349(10) . ?
N7 C20 1.340(9) . ?
N7 C21 1.355(9) . ?
N8 C23 1.296(9) . ?
N8 N9 1.387(9) . ?
N9 C24 1.296(9) . ?
N10 N11 1.335(9) . ?
N10 C25 1.343(9) . ?
N11 C27 1.366(10) . ?
N11 H11A 0.8800 . ?
N12 C28 1.334(12) . ?
N12 C32 1.339(14) . ?
C1 C2 1.375(13) . ?
C1 H1B 0.9500 . ?
C2 C3 1.365(13) . ?
C2 H2B 0.9500 . ?
C3 C4 1.385(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 H4B 0.9500 . ?
C5 C6 1.465(10) . ?
C6 C7 1.385(10) . ?
C7 C8 1.394(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.475(10) . ?
C10 C11 1.444(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.407(10) . ?
C12 C13 1.365(13) . ?
C12 H12B 0.9500 . ?
C13 C14 1.404(12) . ?
C13 H13A 0.9500 . ?
C14 C22 1.407(10) . ?
C14 C15 1.441(12) . ?
C15 C16 1.338(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.428(12) . ?
C16 H16A 0.9500 . ?
C17 C21 1.409(10) . ?
C17 C18 1.418(13) . ?
C18 C19 1.373(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(9) . ?
C19 H19A 0.9500 . ?
C20 C23 1.450(10) . ?
C21 C22 1.442(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.464(10) . ?
C25 C26 1.396(11) . ?
C26 C27 1.385(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.464(12) . ?
C28 C29 1.372(12) . ?
C29 C30 1.386(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.370(15) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1S N1S 1.263(8) . ?
O2S N1S 1.230(12) . ?
O1SA N1SA 1.283(9) . ?
O2SA N1SA 1.280(10) . ?
O3SA N1SA 1.218(9) . ?
O1SB N1SB 1.230(9) . ?
O2SB N1SB 1.262(9) . ?
O3SB N1SB 1.216(9) . ?
O1SS C1SS 1.249(18) . ?
N1SS C1SS 1.32(2) . ?
N1SS C3SS 1.41(2) . ?
N1SS C2SS 1.58(2) . ?
C1SS H1SA 0.9500 . ?
C2SS H2SA 0.9800 . ?
C2SS H2SB 0.9800 . ?
C2SS H2SC 0.9800 . ?
C3SS H3SA 0.9800 . ?
C3SS H3SB 0.9800 . ?
C3SS H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O2 138.6(2) . 2 ?
O2 Gd1 O1 122.63(16) . 2 ?
O2 Gd1 O1 59.95(15) 2 2 ?
O2 Gd1 O1 59.94(15) . . ?
O2 Gd1 O1 122.63(16) 2 . ?
O1 Gd1 O1 173.8(2) 2 . ?
O2 Gd1 O1S 87.65(17) . . ?
O2 Gd1 O1S 132.89(18) 2 . ?
O1 Gd1 O1S 108.51(18) 2 . ?
O1 Gd1 O1S 65.44(18) . . ?
O2 Gd1 O1S 132.89(18) . 2 ?
O2 Gd1 O1S 87.65(17) 2 2 ?
O1 Gd1 O1S 65.44(18) 2 2 ?
O1 Gd1 O1S 108.51(18) . 2 ?
O1S Gd1 O1S 50.6(3) . 2 ?
O2 Gd1 N3 122.55(17) . . ?
O2 Gd1 N3 70.97(18) 2 . ?
O1 Gd1 N3 114.80(17) 2 . ?
O1 Gd1 N3 63.13(16) . . ?
O1S Gd1 N3 75.76(19) . . ?
O1S Gd1 N3 72.8(2) 2 . ?
O2 Gd1 N3 70.97(18) . 2 ?
O2 Gd1 N3 122.55(17) 2 2 ?
O1 Gd1 N3 63.13(16) 2 2 ?
O1 Gd1 N3 114.79(17) . 2 ?
O1S Gd1 N3 72.8(2) . 2 ?
O1S Gd1 N3 75.77(19) 2 2 ?
N3 Gd1 N3 145.1(3) . 2 ?
O2 Gd1 N10 82.02(18) . 2 ?
O2 Gd1 N10 63.92(18) 2 2 ?
O1 Gd1 N10 114.41(18) 2 2 ?
O1 Gd1 N10 71.07(19) . 2 ?
O1S Gd1 N10 134.4(2) . 2 ?
O1S Gd1 N10 141.15(19) 2 2 ?
N3 Gd1 N10 73.1(2) . 2 ?
N3 Gd1 N10 141.3(2) 2 2 ?
O2 Gd1 N10 63.92(18) . . ?
O2 Gd1 N10 82.02(18) 2 . ?
O1 Gd1 N10 71.06(19) 2 . ?
O1 Gd1 N10 114.42(18) . . ?
O1S Gd1 N10 141.15(19) . . ?
O1S Gd1 N10 134.4(2) 2 . ?
N3 Gd1 N10 141.3(2) . . ?
N3 Gd1 N10 73.1(2) 2 . ?
N10 Gd1 N10 70.3(3) 2 . ?
O1 Gd2 O1SA 91.55(18) . . ?
O1 Gd2 O2 60.27(15) . . ?
O1SA Gd2 O2 75.51(19) . . ?
O1 Gd2 O2SA 79.7(2) . . ?
O1SA Gd2 O2SA 51.9(2) . . ?
O2 Gd2 O2SA 112.21(19) . . ?
O1 Gd2 O2SB 76.9(2) . . ?
O1SA Gd2 O2SB 145.4(3) . . ?
O2 Gd2 O2SB 70.4(3) . . ?
O2SA Gd2 O2SB 150.7(3) . . ?
O1 Gd2 O1SB 123.82(18) . . ?
O1SA Gd2 O1SB 141.3(2) . . ?
O2 Gd2 O1SB 106.83(19) . . ?
O2SA Gd2 O1SB 140.9(2) . . ?
O2SB Gd2 O1SB 49.4(2) . . ?
O1 Gd2 N5 61.11(16) . . ?
O1SA Gd2 N5 124.8(2) . . ?
O2 Gd2 N5 117.77(17) . . ?
O2SA Gd2 N5 75.2(2) . . ?
O2SB Gd2 N5 78.1(3) . . ?
O1SB Gd2 N5 89.2(2) . . ?
O1 Gd2 N8 120.82(18) . . ?
O1SA Gd2 N8 70.9(2) . . ?
O2 Gd2 N8 60.65(18) . . ?
O2SA Gd2 N8 120.4(2) . . ?
O2SB Gd2 N8 87.0(3) . . ?
O1SB Gd2 N8 77.0(2) . . ?
N5 Gd2 N8 164.2(2) . . ?
O1 Gd2 N6 120.38(17) . . ?
O1SA Gd2 N6 108.9(2) . . ?
O2 Gd2 N6 175.30(19) . . ?
O2SA Gd2 N6 72.3(2) . . ?
O2SB Gd2 N6 105.0(3) . . ?
O1SB Gd2 N6 68.8(2) . . ?
N5 Gd2 N6 61.32(18) . . ?
N8 Gd2 N6 118.8(2) . . ?
O1 Gd2 N7 166.77(18) . . ?
O1SA Gd2 N7 76.28(19) . . ?
O2 Gd2 N7 120.06(17) . . ?
O2SA Gd2 N7 88.6(2) . . ?
O2SB Gd2 N7 116.1(2) . . ?
O1SB Gd2 N7 69.34(19) . . ?
N5 Gd2 N7 121.85(18) . . ?
N8 Gd2 N7 60.43(19) . . ?
N6 Gd2 N7 60.54(19) . . ?
C9 O1 Gd2 122.2(4) . . ?
C9 O1 Gd1 121.3(4) . . ?
Gd2 O1 Gd1 116.08(17) . . ?
C24 O2 Gd1 122.6(4) . . ?
C24 O2 Gd2 118.5(4) . . ?
Gd1 O2 Gd2 118.79(19) . . ?
C5 N1 C1 116.3(7) . . ?
C6 N2 N3 112.4(6) . . ?
C6 N2 H2A 123.8 . . ?
N3 N2 H2A 123.8 . . ?
C8 N3 N2 105.1(6) . . ?
C8 N3 Gd1 117.3(4) . . ?
N2 N3 Gd1 133.4(4) . . ?
C9 N4 N5 108.3(5) . . ?
C10 N5 N4 114.3(6) . . ?
C10 N5 Gd2 123.6(5) . . ?
N4 N5 Gd2 121.8(4) . . ?
C11 N6 C22 117.4(6) . . ?
C11 N6 Gd2 119.9(5) . . ?
C22 N6 Gd2 122.6(5) . . ?
C20 N7 C21 117.6(6) . . ?
C20 N7 Gd2 120.2(4) . . ?
C21 N7 Gd2 122.3(5) . . ?
C23 N8 N9 115.1(6) . . ?
C23 N8 Gd2 123.8(5) . . ?
N9 N8 Gd2 120.4(4) . . ?
C24 N9 N8 109.3(6) . . ?
N11 N10 C25 105.4(6) . . ?
N11 N10 Gd1 139.3(5) . . ?
C25 N10 Gd1 115.1(5) . . ?
N10 N11 C27 111.9(6) . . ?
N10 N11 H11A 124.0 . . ?
C27 N11 H11A 124.0 . . ?
C28 N12 C32 116.6(9) . . ?
N1 C1 C2 124.0(8) . . ?
N1 C1 H1B 118.0 . . ?
C2 C1 H1B 118.0 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 C6 115.9(7) . . ?
C4 C5 C6 121.2(7) . . ?
N2 C6 C7 105.9(6) . . ?
N2 C6 C5 121.9(7) . . ?
C7 C6 C5 132.2(7) . . ?
C6 C7 C8 105.7(7) . . ?
C6 C7 H7A 127.2 . . ?
C8 C7 H7A 127.2 . . ?
N3 C8 C7 110.9(7) . . ?
N3 C8 C9 115.9(6) . . ?
C7 C8 C9 133.1(7) . . ?
O1 C9 N4 125.8(6) . . ?
O1 C9 C8 117.1(6) . . ?
N4 C9 C8 117.1(6) . . ?
N5 C10 C11 118.9(7) . . ?
N5 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N6 C11 C12 123.1(7) . . ?
N6 C11 C10 116.1(7) . . ?
C12 C11 C10 120.6(7) . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12B 120.5 . . ?
C11 C12 H12B 120.5 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C22 117.1(8) . . ?
C13 C14 C15 123.8(8) . . ?
C22 C14 C15 119.0(8) . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 120.2(9) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C21 C17 C18 117.0(7) . . ?
C21 C17 C16 120.2(8) . . ?
C18 C17 C16 122.8(8) . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N7 C20 C19 123.2(7) . . ?
N7 C20 C23 115.7(6) . . ?
C19 C20 C23 120.9(7) . . ?
N7 C21 C17 123.6(7) . . ?
N7 C21 C22 117.0(6) . . ?
C17 C21 C22 119.3(7) . . ?
N6 C22 C14 123.7(7) . . ?
N6 C22 C21 117.0(6) . . ?
C14 C22 C21 119.3(7) . . ?
N8 C23 C20 117.1(7) . . ?
N8 C23 H23A 121.4 . . ?
C20 C23 H23A 121.4 . . ?
N9 C24 O2 126.0(6) . . ?
N9 C24 C25 117.6(6) . . ?
O2 C24 C25 116.3(6) . . ?
N10 C25 C26 111.3(6) . . ?
N10 C25 C24 116.8(6) . . ?
C26 C25 C24 131.8(7) . . ?
C27 C26 C25 104.7(6) . . ?
C27 C26 H26A 127.6 . . ?
C25 C26 H26A 127.6 . . ?
N11 C27 C26 106.6(7) . . ?
N11 C27 C28 121.0(7) . . ?
C26 C27 C28 132.4(8) . . ?
N12 C28 C29 123.7(9) . . ?
N12 C28 C27 114.8(8) . . ?
C29 C28 C27 121.4(8) . . ?
C28 C29 C30 118.4(8) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C32 C31 C30 117.7(9) . . ?
C32 C31 H31A 121.1 . . ?
C30 C31 H31A 121.1 . . ?
N12 C32 C31 124.4(11) . . ?
N12 C32 H32A 117.8 . . ?
C31 C32 H32A 117.8 . . ?
N1S O1S Gd1 96.6(5) . . ?
O2S N1S O1S 121.9(5) . . ?
O2S N1S O1S 121.9(5) . 2 ?
O1S N1S O1S 116.2(9) . 2 ?
N1SA O1SA Gd2 97.1(5) . . ?
N1SA O2SA Gd2 95.7(5) . . ?
O3SA N1SA O2SA 122.5(8) . . ?
O3SA N1SA O1SA 122.3(8) . . ?
O2SA N1SA O1SA 115.2(7) . . ?
N1SB O1SB Gd2 98.6(5) . . ?
N1SB O2SB Gd2 98.0(5) . . ?
O3SB N1SB O1SB 122.1(8) . . ?
O3SB N1SB O2SB 124.0(8) . . ?
O1SB N1SB O2SB 113.8(7) . . ?
C1SS N1SS C3SS 123(2) . . ?
C1SS N1SS C2SS 119.0(16) . . ?
C3SS N1SS C2SS 117.7(19) . . ?
O1SS C1SS N1SS 128.6(16) . . ?
O1SS C1SS H1SA 115.7 . . ?
N1SS C1SS H1SA 115.7 . . ?
N1SS C2SS H2SA 109.5 . . ?
N1SS C2SS H2SB 109.5 . . ?
H2SA C2SS H2SB 109.5 . . ?
N1SS C2SS H2SC 109.5 . . ?
H2SA C2SS H2SC 109.5 . . ?
H2SB C2SS H2SC 109.5 . . ?
N1SS C3SS H3SA 109.5 . . ?
N1SS C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
N1SS C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 109.5 . . ?

_refine_diff_density_max         2.150
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_Phen-Eu
_database_code_depnum_ccdc_archive 'CCDC 2047785'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H54 Eu3 N31 O21'
_chemical_formula_weight         2121.32

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   32.535(4)
_cell_length_b                   35.366(4)
_cell_length_c                   13.8372(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15922(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    27571
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      34.241

_exptl_crystal_description       Cube
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             8384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    2.428
_shelx_estimated_absorpt_T_min   0.5627
_shelx_estimated_absorpt_T_max   0.7048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79838251
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1351 before correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            51745
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         30.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12624
_reflns_number_gt                10989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.994

_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.
;

_computing_data_collection       'Bruker APEX-3'
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+110.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4767 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.082(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12624
_refine_ls_number_parameters     567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.500000 0.500000 0.47301(3) 0.01804(9) Uani 1 2 d S T P . .
Eu2 Eu 0.52711(2) 0.38425(2) 0.46435(2) 0.02134(8) Uani 1 1 d . . . . .
O1 O 0.47480(13) 0.43328(13) 0.4836(4) 0.0258(11) Uani 1 1 d . . . . .
O2 O 0.54176(15) 0.44916(13) 0.4108(4) 0.0252(10) Uani 1 1 d . . . . .
N1 N 0.3217(2) 0.5553(2) 0.5613(7) 0.0426(18) Uani 1 1 d . . . . .
N2 N 0.39363(18) 0.51398(18) 0.5467(5) 0.0289(13) Uani 1 1 d . . . . .
H2A H 0.396729 0.537886 0.562774 0.035 Uiso 1 1 calc R U . . .
N3 N 0.42524(17) 0.49008(16) 0.5287(5) 0.0253(12) Uani 1 1 d . . . . .
N4 N 0.42020(17) 0.39137(16) 0.4829(6) 0.0317(15) Uani 1 1 d . . . . .
N5 N 0.45178(18) 0.36478(15) 0.4818(6) 0.0309(14) Uani 1 1 d . . . . .
N6 N 0.5099(2) 0.31285(16) 0.5060(5) 0.0278(12) Uani 1 1 d . . . . .
N7 N 0.58789(18) 0.33490(16) 0.4851(4) 0.0263(12) Uani 1 1 d . . . . .
N8 N 0.59913(19) 0.40060(18) 0.3994(5) 0.0280(13) Uani 1 1 d . . . . .
N9 N 0.60565(19) 0.43377(17) 0.3484(5) 0.0292(13) Uani 1 1 d . . . . .
N10 N 0.54340(18) 0.51539(17) 0.3187(5) 0.0252(12) Uani 1 1 d . . . . .
N11 N 0.5480(2) 0.54307(18) 0.2534(5) 0.0331(14) Uani 1 1 d . . . . .
H11A H 0.532517 0.563462 0.251233 0.040 Uiso 1 1 calc R U . . .
N12 N 0.5627(4) 0.5909(3) 0.1010(9) 0.080(4) Uani 1 1 d . . . . .
C1 C 0.2863(3) 0.5747(3) 0.5684(8) 0.047(2) Uani 1 1 d . . . . .
H1B H 0.287918 0.601295 0.576468 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2476(3) 0.5585(3) 0.5649(8) 0.049(2) Uani 1 1 d . . . . .
H2B H 0.223619 0.573735 0.569010 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2446(3) 0.5200(3) 0.5552(8) 0.0407(19) Uani 1 1 d . . . . .
H3A H 0.218511 0.507917 0.554624 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2804(2) 0.4991(2) 0.5463(7) 0.0339(16) Uani 1 1 d . . . . .
H4B H 0.279231 0.472478 0.537131 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3182(2) 0.5175(2) 0.5509(6) 0.0300(15) Uani 1 1 d . . . . .
C6 C 0.3567(2) 0.4968(2) 0.5371(6) 0.0275(14) Uani 1 1 d . . . . .
C7 C 0.3649(2) 0.4595(2) 0.5118(6) 0.0290(14) Uani 1 1 d . . . . .
H7A H 0.345587 0.439907 0.499968 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4080(2) 0.4570(2) 0.5077(6) 0.0256(13) Uani 1 1 d . . . . .
C9 C 0.4363(2) 0.42535(18) 0.4884(5) 0.0259(14) Uani 1 1 d . . . . .
C10 C 0.4396(2) 0.3303(2) 0.4950(6) 0.0337(18) Uani 1 1 d . . . . .
H10A H 0.411241 0.324022 0.494235 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4709(2) 0.3017(2) 0.5110(6) 0.0299(15) Uani 1 1 d . . . . .
C12 C 0.4596(3) 0.2644(2) 0.5379(7) 0.0372(18) Uani 1 1 d . . . . .
H12B H 0.431410 0.257560 0.542037 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4896(3) 0.2384(2) 0.5578(7) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.482639 0.213237 0.574851 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5309(3) 0.2497(2) 0.5526(7) 0.0358(17) Uani 1 1 d . . . . .
C15 C 0.5642(4) 0.2236(3) 0.5713(9) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.558318 0.198528 0.591498 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6034(3) 0.2349(3) 0.5602(9) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.625056 0.217428 0.571914 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6133(3) 0.2729(2) 0.5310(6) 0.0383(19) Uani 1 1 d . . . . .
C18 C 0.6541(3) 0.2855(3) 0.5173(7) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.676587 0.269227 0.530425 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6607(2) 0.3218(2) 0.4846(6) 0.0359(17) Uani 1 1 d . . . . .
H19A H 0.687876 0.330661 0.473572 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6268(2) 0.34557(19) 0.4677(6) 0.0286(13) Uani 1 1 d . . . . .
C21 C 0.5817(2) 0.2991(2) 0.5148(5) 0.0291(14) Uani 1 1 d . . . . .
C22 C 0.5391(2) 0.28683(19) 0.5247(5) 0.0271(14) Uani 1 1 d . . . . .
C23 C 0.6320(2) 0.3826(2) 0.4241(6) 0.0302(15) Uani 1 1 d . . . . .
H23A H 0.658505 0.393113 0.414045 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5736(2) 0.45567(19) 0.3549(5) 0.0241(13) Uani 1 1 d . . . . .
C25 C 0.5724(2) 0.49001(19) 0.2972(5) 0.0250(13) Uani 1 1 d . . . . .
C26 C 0.5963(2) 0.50152(18) 0.2184(7) 0.0323(15) Uani 1 1 d . . . . .
H26A H 0.618919 0.488708 0.189915 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5793(3) 0.5360(2) 0.1912(6) 0.0367(18) Uani 1 1 d . . . . .
C28 C 0.5899(3) 0.5623(2) 0.1123(8) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.6237(3) 0.5579(3) 0.0557(7) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.641127 0.536549 0.063497 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6322(3) 0.5849(3) -0.0135(7) 0.048(2) Uani 1 1 d . . . . .
H30A H 0.656058 0.582895 -0.052616 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6055(4) 0.6150(3) -0.0250(9) 0.061(3) Uani 1 1 d . . . . .
H31A H 0.610479 0.634000 -0.072035 0.074 Uiso 1 1 calc R U . . .
C32 C 0.5717(6) 0.6165(3) 0.0332(12) 0.091(6) Uani 1 1 d . . . . .
H32A H 0.553335 0.637130 0.024994 0.109 Uiso 1 1 calc R U . . .
O1S O 0.49366(19) 0.52982(18) 0.6383(4) 0.0366(13) Uani 1 1 d . . . . .
O2S O 0.500000 0.500000 0.7749(7) 0.050(3) Uani 1 2 d S T P . .
N1S N 0.500000 0.500000 0.6863(7) 0.032(2) Uani 1 2 d S T P . .
O1SA O 0.4989(4) 0.3924(2) 0.2965(6) 0.081(3) Uani 1 1 d . . . . .
O2SA O 0.5337(2) 0.34341(18) 0.3160(5) 0.0436(15) Uani 1 1 d . . . . .
O3SA O 0.5059(4) 0.3522(3) 0.1781(7) 0.093(4) Uani 1 1 d . . . . .
N1SA N 0.5126(3) 0.3624(2) 0.2597(6) 0.0421(19) Uani 1 1 d . . . . .
O1SB O 0.5534(3) 0.4083(2) 0.7505(5) 0.062(2) Uani 1 1 d . . . . .
O2SB O 0.56867(18) 0.41145(17) 0.5968(4) 0.0359(12) Uani 1 1 d . . . . .
O3SB O 0.5150(3) 0.37988(18) 0.6418(5) 0.0454(16) Uani 1 1 d . . . . .
N1SB N 0.5460(3) 0.4004(2) 0.6671(5) 0.0396(17) Uani 1 1 d . . . . .
O1SS O 0.4036(4) 0.2914(4) 0.3058(9) 0.094(3) Uani 1 1 d . . . . .
N1SS N 0.3549(8) 0.3363(6) 0.2684(16) 0.141(8) Uani 1 1 d . . . . .
C1SS C 0.3927(8) 0.3237(7) 0.2868(13) 0.113(7) Uani 1 1 d . . . . .
H1SA H 0.413996 0.342088 0.284881 0.135 Uiso 1 1 calc R U . . .
C2SS C 0.3453(11) 0.3761(8) 0.255(3) 0.210(17) Uani 1 1 d . . . . .
H2SA H 0.370743 0.390889 0.255330 0.252 Uiso 1 1 calc R U . . .
H2SB H 0.327496 0.384673 0.308092 0.252 Uiso 1 1 calc R U . . .
H2SC H 0.331033 0.379608 0.193466 0.252 Uiso 1 1 calc R U . . .
C3SS C 0.3177(9) 0.3046(11) 0.252(2) 0.24(2) Uani 1 1 d . . . . .
H3SA H 0.300857 0.311968 0.196481 0.282 Uiso 1 1 calc R U . . .
H3SB H 0.300437 0.303472 0.310074 0.282 Uiso 1 1 calc R U . . .
H3SC H 0.329914 0.279710 0.240191 0.282 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
Eu1 O2 2.413(5) . ?
Eu1 O2 2.413(5) 2_665 ?
Eu1 O1 2.502(4) . ?
Eu1 O1 2.502(4) 2_665 ?
Eu1 O1S 2.527(6) 2_665 ?
Eu1 O1S 2.527(6) . ?
Eu1 N3 2.576(6) 2_665 ?
Eu1 N3 2.576(6) . ?
Eu1 N10 2.617(6) 2_665 ?
Eu1 N10 2.617(6) . ?
Eu1 Eu2 4.1892(5) 2_665 ?
Eu2 O1 2.444(4) . ?
Eu2 O2 2.459(5) . ?
Eu2 O2SB 2.472(6) . ?
Eu2 O3SB 2.492(7) . ?
Eu2 O1SA 2.515(7) . ?
Eu2 O2SA 2.519(6) . ?
Eu2 N5 2.557(6) . ?
Eu2 N8 2.575(6) . ?
Eu2 N6 2.650(6) . ?
Eu2 N7 2.653(6) . ?
O1 C9 1.287(8) . ?
O2 C24 1.312(8) . ?
N1 C1 1.345(11) . ?
N1 C5 1.350(10) . ?
N2 C6 1.352(9) . ?
N2 N3 1.354(8) . ?
N2 H2A 0.8800 . ?
N3 C8 1.329(9) . ?
N4 C9 1.313(8) . ?
N4 N5 1.393(8) . ?
N5 C10 1.294(9) . ?
N6 C11 1.331(10) . ?
N6 C22 1.347(9) . ?
N7 C20 1.343(9) . ?
N7 C21 1.347(9) . ?
N8 C23 1.290(9) . ?
N8 N9 1.385(9) . ?
N9 C24 1.303(8) . ?
N10 C25 1.335(9) . ?
N10 N11 1.340(8) . ?
N11 C27 1.357(10) . ?
N11 H11A 0.8800 . ?
N12 C32 1.337(14) . ?
N12 C28 1.351(12) . ?
C1 C2 1.383(14) . ?
C1 H1B 0.9500 . ?
C2 C3 1.372(14) . ?
C2 H2B 0.9500 . ?
C3 C4 1.387(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(11) . ?
C4 H4B 0.9500 . ?
C5 C6 1.463(10) . ?
C6 C7 1.389(10) . ?
C7 C8 1.405(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.473(9) . ?
C10 C11 1.453(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.416(10) . ?
C12 C13 1.371(14) . ?
C12 H12B 0.9500 . ?
C13 C14 1.402(13) . ?
C13 H13A 0.9500 . ?
C14 C22 1.394(10) . ?
C14 C15 1.444(13) . ?
C15 C16 1.348(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.440(13) . ?
C16 H16A 0.9500 . ?
C17 C21 1.403(10) . ?
C17 C18 1.412(14) . ?
C18 C19 1.377(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.407(9) . ?
C19 H19A 0.9500 . ?
C20 C23 1.451(11) . ?
C21 C22 1.459(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.454(9) . ?
C25 C26 1.401(10) . ?
C26 C27 1.392(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.474(12) . ?
C28 C29 1.360(12) . ?
C29 C30 1.381(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(15) . ?
C30 H30A 0.9500 . ?
C31 C32 1.363(17) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1S N1S 1.263(8) . ?
O2S N1S 1.227(12) . ?
O1SA N1SA 1.260(9) . ?
O2SA N1SA 1.235(9) . ?
O3SA N1SA 1.205(10) . ?
O1SB N1SB 1.211(9) . ?
O2SB N1SB 1.282(10) . ?
O3SB N1SB 1.290(11) . ?
O1SS C1SS 1.23(2) . ?
N1SS C1SS 1.33(3) . ?
N1SS C2SS 1.45(3) . ?
N1SS C3SS 1.67(4) . ?
C1SS H1SA 0.9500 . ?
C2SS H2SA 0.9800 . ?
C2SS H2SB 0.9800 . ?
C2SS H2SC 0.9800 . ?
C3SS H3SA 0.9800 . ?
C3SS H3SB 0.9800 . ?
C3SS H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O2 138.2(3) . 2_665 ?
O2 Eu1 O1 60.18(15) . . ?
O2 Eu1 O1 122.63(16) 2_665 . ?
O2 Eu1 O1 122.63(16) . 2_665 ?
O2 Eu1 O1 60.18(15) 2_665 2_665 ?
O1 Eu1 O1 173.3(3) . 2_665 ?
O2 Eu1 O1S 88.04(19) . 2_665 ?
O2 Eu1 O1S 132.85(19) 2_665 2_665 ?
O1 Eu1 O1S 65.16(19) . 2_665 ?
O1 Eu1 O1S 108.3(2) 2_665 2_665 ?
O2 Eu1 O1S 132.85(19) . . ?
O2 Eu1 O1S 88.05(19) 2_665 . ?
O1 Eu1 O1S 108.3(2) . . ?
O1 Eu1 O1S 65.16(19) 2_665 . ?
O1S Eu1 O1S 50.3(3) 2_665 . ?
O2 Eu1 N3 71.12(18) . 2_665 ?
O2 Eu1 N3 122.49(17) 2_665 2_665 ?
O1 Eu1 N3 114.85(17) . 2_665 ?
O1 Eu1 N3 62.91(16) 2_665 2_665 ?
O1S Eu1 N3 73.1(2) 2_665 2_665 ?
O1S Eu1 N3 75.5(2) . 2_665 ?
O2 Eu1 N3 122.49(17) . . ?
O2 Eu1 N3 71.12(18) 2_665 . ?
O1 Eu1 N3 62.91(16) . . ?
O1 Eu1 N3 114.85(17) 2_665 . ?
O1S Eu1 N3 75.5(2) 2_665 . ?
O1S Eu1 N3 73.1(2) . . ?
N3 Eu1 N3 145.2(3) 2_665 . ?
O2 Eu1 N10 81.82(18) . 2_665 ?
O2 Eu1 N10 63.89(17) 2_665 2_665 ?
O1 Eu1 N10 71.04(19) . 2_665 ?
O1 Eu1 N10 114.88(18) 2_665 2_665 ?
O1S Eu1 N10 134.1(2) 2_665 2_665 ?
O1S Eu1 N10 141.4(2) . 2_665 ?
N3 Eu1 N10 141.4(2) 2_665 2_665 ?
N3 Eu1 N10 72.9(2) . 2_665 ?
O2 Eu1 N10 63.89(17) . . ?
O2 Eu1 N10 81.82(18) 2_665 . ?
O1 Eu1 N10 114.88(18) . . ?
O1 Eu1 N10 71.04(19) 2_665 . ?
O1S Eu1 N10 141.4(2) 2_665 . ?
O1S Eu1 N10 134.1(2) . . ?
N3 Eu1 N10 72.9(2) 2_665 . ?
N3 Eu1 N10 141.4(2) . . ?
N10 Eu1 N10 70.6(3) 2_665 . ?
O2 Eu1 Eu2 146.79(11) . 2_665 ?
O2 Eu1 Eu2 31.01(11) 2_665 2_665 ?
O1 Eu1 Eu2 148.66(10) . 2_665 ?
O1 Eu1 Eu2 31.70(10) 2_665 2_665 ?
O1S Eu1 Eu2 116.81(14) 2_665 2_665 ?
O1S Eu1 Eu2 66.47(14) . 2_665 ?
N3 Eu1 Eu2 94.26(13) 2_665 2_665 ?
N3 Eu1 Eu2 86.72(13) . 2_665 ?
N10 Eu1 Eu2 93.80(13) 2_665 2_665 ?
N10 Eu1 Eu2 83.51(13) . 2_665 ?
N1S Eu1 Eu2 91.640(7) . 2_665 ?
O1 Eu2 O2 60.37(15) . . ?
O1 Eu2 O2SB 91.37(19) . . ?
O2 Eu2 O2SB 75.77(19) . . ?
O1 Eu2 O3SB 80.0(2) . . ?
O2 Eu2 O3SB 112.68(19) . . ?
O2SB Eu2 O3SB 51.7(2) . . ?
O1 Eu2 O1SA 76.4(2) . . ?
O2 Eu2 O1SA 71.6(3) . . ?
O2SB Eu2 O1SA 147.1(3) . . ?
O3SB Eu2 O1SA 149.3(3) . . ?
O1 Eu2 O2SA 123.69(19) . . ?
O2 Eu2 O2SA 105.9(2) . . ?
O2SB Eu2 O2SA 141.3(2) . . ?
O3SB Eu2 O2SA 141.3(2) . . ?
O1SA Eu2 O2SA 49.0(2) . . ?
O1 Eu2 N5 60.88(16) . . ?
O2 Eu2 N5 117.75(17) . . ?
O2SB Eu2 N5 124.0(2) . . ?
O3SB Eu2 N5 74.9(3) . . ?
O1SA Eu2 N5 76.6(3) . . ?
O2SA Eu2 N5 90.2(2) . . ?
O1 Eu2 N8 120.82(17) . . ?
O2 Eu2 N8 60.59(17) . . ?
O2SB Eu2 N8 71.0(2) . . ?
O3SB Eu2 N8 120.1(2) . . ?
O1SA Eu2 N8 89.1(3) . . ?
O2SA Eu2 N8 76.5(2) . . ?
N5 Eu2 N8 164.9(2) . . ?
O1 Eu2 N6 120.32(18) . . ?
O2 Eu2 N6 174.9(2) . . ?
O2SB Eu2 N6 109.0(2) . . ?
O3SB Eu2 N6 72.1(2) . . ?
O1SA Eu2 N6 103.5(3) . . ?
O2SA Eu2 N6 69.4(2) . . ?
N5 Eu2 N6 61.31(19) . . ?
N8 Eu2 N6 118.84(19) . . ?
O1 Eu2 N7 166.85(18) . . ?
O2 Eu2 N7 120.16(17) . . ?
O2SB Eu2 N7 76.59(19) . . ?
O3SB Eu2 N7 88.3(2) . . ?
O1SA Eu2 N7 116.6(2) . . ?
O2SA Eu2 N7 69.40(19) . . ?
N5 Eu2 N7 121.80(18) . . ?
N8 Eu2 N7 60.49(19) . . ?
N6 Eu2 N7 60.49(19) . . ?
C9 O1 Eu2 122.0(4) . . ?
C9 O1 Eu1 121.9(4) . . ?
Eu2 O1 Eu1 115.75(17) . . ?
C24 O2 Eu1 121.6(4) . . ?
C24 O2 Eu2 119.6(4) . . ?
Eu1 O2 Eu2 118.62(19) . . ?
C1 N1 C5 116.2(8) . . ?
C6 N2 N3 112.0(6) . . ?
C6 N2 H2A 124.0 . . ?
N3 N2 H2A 124.0 . . ?
C8 N3 N2 105.6(6) . . ?
C8 N3 Eu1 116.9(4) . . ?
N2 N3 Eu1 133.4(4) . . ?
C9 N4 N5 109.0(5) . . ?
C10 N5 N4 114.1(6) . . ?
C10 N5 Eu2 124.1(5) . . ?
N4 N5 Eu2 121.8(4) . . ?
C11 N6 C22 117.3(6) . . ?
C11 N6 Eu2 119.7(5) . . ?
C22 N6 Eu2 122.9(5) . . ?
C20 N7 C21 117.5(6) . . ?
C20 N7 Eu2 119.9(4) . . ?
C21 N7 Eu2 122.6(5) . . ?
C23 N8 N9 115.2(6) . . ?
C23 N8 Eu2 123.4(5) . . ?
N9 N8 Eu2 120.5(4) . . ?
C24 N9 N8 110.2(6) . . ?
C25 N10 N11 105.2(6) . . ?
C25 N10 Eu1 115.0(4) . . ?
N11 N10 Eu1 139.6(4) . . ?
N10 N11 C27 112.2(6) . . ?
N10 N11 H11A 123.9 . . ?
C27 N11 H11A 123.9 . . ?
C32 N12 C28 116.5(10) . . ?
N1 C1 C2 124.5(9) . . ?
N1 C1 H1B 117.8 . . ?
C2 C1 H1B 117.8 . . ?
C3 C2 C1 118.6(8) . . ?
C3 C2 H2B 120.7 . . ?
C1 C2 H2B 120.7 . . ?
C2 C3 C4 118.6(8) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C5 119.3(8) . . ?
C3 C4 H4B 120.3 . . ?
C5 C4 H4B 120.3 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 C6 116.0(7) . . ?
C4 C5 C6 121.1(7) . . ?
N2 C6 C7 106.4(6) . . ?
N2 C6 C5 121.4(6) . . ?
C7 C6 C5 132.2(7) . . ?
C6 C7 C8 105.1(6) . . ?
C6 C7 H7A 127.5 . . ?
C8 C7 H7A 127.5 . . ?
N3 C8 C7 110.9(6) . . ?
N3 C8 C9 116.4(6) . . ?
C7 C8 C9 132.6(6) . . ?
O1 C9 N4 125.8(6) . . ?
O1 C9 C8 116.9(6) . . ?
N4 C9 C8 117.2(6) . . ?
N5 C10 C11 117.7(7) . . ?
N5 C10 H10A 121.2 . . ?
C11 C10 H10A 121.2 . . ?
N6 C11 C12 122.5(7) . . ?
N6 C11 C10 116.9(6) . . ?
C12 C11 C10 120.5(7) . . ?
C13 C12 C11 119.4(8) . . ?
C13 C12 H12B 120.3 . . ?
C11 C12 H12B 120.3 . . ?
C12 C13 C14 118.9(7) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C22 C14 C13 117.6(8) . . ?
C22 C14 C15 120.6(8) . . ?
C13 C14 C15 121.8(8) . . ?
C16 C15 C14 120.1(9) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 121.3(8) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C21 C17 C18 117.3(8) . . ?
C21 C17 C16 119.8(9) . . ?
C18 C17 C16 122.8(8) . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 119.2(8) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
N7 C20 C19 122.8(7) . . ?
N7 C20 C23 116.0(6) . . ?
C19 C20 C23 121.1(7) . . ?
N7 C21 C17 124.0(8) . . ?
N7 C21 C22 116.8(6) . . ?
C17 C21 C22 119.1(7) . . ?
N6 C22 C14 124.2(7) . . ?
N6 C22 C21 116.7(6) . . ?
C14 C22 C21 119.1(7) . . ?
N8 C23 C20 117.3(7) . . ?
N8 C23 H23A 121.3 . . ?
C20 C23 H23A 121.3 . . ?
N9 C24 O2 124.6(6) . . ?
N9 C24 C25 118.7(6) . . ?
O2 C24 C25 116.7(6) . . ?
N10 C25 C26 111.7(6) . . ?
N10 C25 C24 117.3(6) . . ?
C26 C25 C24 131.0(6) . . ?
C27 C26 C25 104.2(6) . . ?
C27 C26 H26A 127.9 . . ?
C25 C26 H26A 127.9 . . ?
N11 C27 C26 106.7(7) . . ?
N11 C27 C28 122.0(7) . . ?
C26 C27 C28 131.3(7) . . ?
N12 C28 C29 123.2(9) . . ?
N12 C28 C27 113.9(8) . . ?
C29 C28 C27 122.9(8) . . ?
C28 C29 C30 118.8(9) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C29 C30 C31 119.1(9) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 117.9(9) . . ?
C32 C31 H31A 121.0 . . ?
C30 C31 H31A 121.0 . . ?
N12 C32 C31 124.3(11) . . ?
N12 C32 H32A 117.8 . . ?
C31 C32 H32A 117.8 . . ?
N1S O1S Eu1 96.5(5) . . ?
O2S N1S O1S 121.7(5) . . ?
O2S N1S O1S 121.7(5) . 2_665 ?
O1S N1S O1S 116.6(9) . 2_665 ?
N1SA O1SA Eu2 98.4(5) . . ?
N1SA O2SA Eu2 98.9(5) . . ?
O3SA N1SA O2SA 121.9(8) . . ?
O3SA N1SA O1SA 124.4(8) . . ?
O2SA N1SA O1SA 113.7(7) . . ?
N1SB O2SB Eu2 97.4(5) . . ?
N1SB O3SB Eu2 96.3(5) . . ?
O1SB N1SB O2SB 122.6(9) . . ?
O1SB N1SB O3SB 122.9(9) . . ?
O2SB N1SB O3SB 114.5(7) . . ?
C1SS N1SS C2SS 123(3) . . ?
C1SS N1SS C3SS 118(2) . . ?
C2SS N1SS C3SS 119(2) . . ?
O1SS C1SS N1SS 128(2) . . ?
O1SS C1SS H1SA 115.9 . . ?
N1SS C1SS H1SA 115.9 . . ?
N1SS C2SS H2SA 109.5 . . ?
N1SS C2SS H2SB 109.5 . . ?
H2SA C2SS H2SB 109.5 . . ?
N1SS C2SS H2SC 109.5 . . ?
H2SA C2SS H2SC 109.5 . . ?
H2SB C2SS H2SC 109.5 . . ?
N1SS C3SS H3SA 109.5 . . ?
N1SS C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
N1SS C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 109.5 . . ?

_refine_diff_density_max         2.046
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.151

