# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Eu06Tb14Pd30
_database_code_depnum_ccdc_archive 'CCDC 2152986'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-07-16T14:07:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu0.60 N18 O22 Pd3 Tb1.40'
_chemical_formula_sum            'C42 H54 Eu0.60 N18 O22 Pd3 Tb1.40'
_chemical_formula_weight         1795.89

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4547(5)
_cell_length_b                   22.3063(9)
_cell_length_c                   12.8111(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.0240(10)
_cell_angle_gamma                90
_cell_volume                     3130.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19552
_cell_measurement_theta_min      2.834
_cell_measurement_theta_max      27.101
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1750

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_number            19552
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6896
_reflns_number_gt                5308
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+2.9509P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6896
_refine_ls_number_parameters     459
_refine_ls_number_restraints     46
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.049
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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
Pd1 Pd 1 0.5 1 0.01162(8) Uani 1 2 d S . P . .
Pd2 Pd 0.43238(3) 0.30537(2) 0.93402(2) 0.02069(7) Uani 1 1 d . . . . .
Eu1 Eu 0.83274(2) 0.50014(2) 0.54339(2) 0.00948(4) Uani 0.3 1 d . . P . .
Tb1 Tb 0.83274(2) 0.50014(2) 0.54339(2) 0.00948(4) Uani 0.7 1 d . . P . .
O3 O 0.92846(19) 0.49849(11) 0.39652(17) 0.0113(4) Uani 1 1 d . . . . .
O2 O 0.7337(2) 0.57274(10) 0.40263(19) 0.0109(5) Uani 1 1 d . . . . .
O1 O 0.9166(2) 0.60044(10) 0.57968(19) 0.0120(5) Uani 1 1 d . . . . .
O6 O 0.9095(2) 0.40049(11) 0.5358(2) 0.0153(5) Uani 1 1 d D . . . .
O5 O 0.6754(2) 0.45256(11) 0.4061(2) 0.0150(5) Uani 1 1 d D . . . .
O7 O 0.7286(2) 0.42557(12) 0.6279(2) 0.0173(6) Uani 1 1 d D . . . .
O4 O 0.6699(2) 0.55046(11) 0.5858(2) 0.0157(5) Uani 1 1 d D . . . .
O4S O 0.5460(2) 0.51118(11) 0.7249(2) 0.0159(6) Uani 1 1 d D . . . .
O2S O 0.5567(2) 0.26629(11) 0.5002(2) 0.0220(6) Uani 1 1 d D . . . .
O3S O 0.4965(2) 0.37633(11) 0.5600(2) 0.0168(5) Uani 1 1 d D . . . .
N8 N 0.8562(3) 0.48650(12) 0.2944(2) 0.0114(6) Uani 1 1 d . . . . .
N7 N 0.7926(2) 0.61141(13) 0.3573(2) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.9394(3) 0.50020(16) 0.8384(3) 0.0132(6) Uani 1 1 d . . . . .
N6 N 0.8475(3) 0.64720(13) 0.5917(2) 0.0120(6) Uani 1 1 d . . . . .
N1 N 0.9074(2) 0.50109(14) 0.7449(2) 0.0149(6) Uani 1 1 d . . . . .
O1S O 0.5885(3) 0.34264(13) 0.3325(2) 0.0320(7) Uani 1 1 d D . . . .
C11 C 0.8172(3) 0.66815(15) 0.3989(3) 0.0139(7) Uani 1 1 d . . . . .
C16 C 0.7995(3) 0.53224(15) 0.2283(3) 0.0128(7) Uani 1 1 d . . . . .
C15 C 0.8241(3) 0.59439(15) 0.2668(3) 0.0124(7) Uani 1 1 d . . . . .
C14 C 0.8698(3) 0.63676(17) 0.2103(3) 0.0171(8) Uani 1 1 d . . . . .
N9 N 0.9996(3) 0.35872(14) 1.0067(3) 0.0248(7) Uani 1 1 d . . . . .
N4 N 0.4005(3) 0.21190(15) 0.7438(3) 0.0288(9) Uani 1 1 d . . . . .
C20 C 0.8416(3) 0.42926(16) 0.2593(3) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.7949(3) 0.68307(15) 0.5036(3) 0.0128(7) Uani 1 1 d . . . . .
C4 C 0.4141(3) 0.24499(17) 0.8150(3) 0.0227(9) Uani 1 1 d . . . . .
C5 C 0.3573(4) 0.24930(18) 1.0166(4) 0.0239(9) Uani 1 1 d . U . . .
C21 C 0.9974(4) 0.41018(16) 1.0038(3) 0.0177(7) Uani 1 1 d . . . . .
C12 C 0.8618(3) 0.71032(16) 0.3419(3) 0.0158(8) Uani 1 1 d . . . . .
C13 C 0.8873(3) 0.69503(18) 0.2468(3) 0.0184(8) Uani 1 1 d . . . . .
C19 C 0.7712(3) 0.41547(16) 0.1553(3) 0.0166(8) Uani 1 1 d . . . . .
H19 H 0.761923 0.374959 0.131353 0.02 Uiso 1 1 calc R U . . .
C17 C 0.7294(3) 0.51968(17) 0.1232(3) 0.0185(8) Uani 1 1 d . . . . .
H17 H 0.691307 0.551452 0.076165 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8366(3) 0.65880(16) 0.6916(3) 0.0166(8) Uani 1 1 d . . . . .
H6 H 0.872822 0.632796 0.750995 0.02 Uiso 1 1 calc R U . . .
N5 N 0.3172(3) 0.21774(15) 1.0680(3) 0.0306(9) Uani 1 1 d . . . . .
N2 N 0.4444(3) 0.39886(15) 1.1200(3) 0.0297(8) Uani 1 1 d . . . . .
C7 C 0.7725(4) 0.70874(17) 0.7071(3) 0.0211(8) Uani 1 1 d . . . . .
H7 H 0.763432 0.716884 0.777058 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7142(3) 0.46100(17) 0.0858(3) 0.0208(9) Uani 1 1 d . . . . .
H18 H 0.665338 0.45227 0.013606 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4438(4) 0.36537(17) 1.0524(3) 0.0225(9) Uani 1 1 d . U . . .
N3 N 0.5513(5) 0.39424(17) 0.8050(3) 0.0482(12) Uani 1 1 d . U . . .
C8 C 0.7216(3) 0.74692(17) 0.6208(3) 0.0216(9) Uani 1 1 d . . . . .
H8 H 0.679725 0.782052 0.631608 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5087(4) 0.36208(19) 0.8529(3) 0.0321(10) Uani 1 1 d . U . . .
C9 C 0.7321(3) 0.73357(17) 0.5190(3) 0.0192(8) Uani 1 1 d . . . . .
H9 H 0.695926 0.759218 0.458996 0.023 Uiso 1 1 calc R U . . .
H1A H 0.560(3) 0.3186(15) 0.373(2) 0.023 Uiso 1 1 d D U . . .
H1B H 0.527(3) 0.3510(17) 0.275(2) 0.023 Uiso 1 1 d D U . . .
H5B H 0.613(3) 0.4749(13) 0.372(3) 0.023 Uiso 1 1 d D U . . .
H20 H 0.881(4) 0.4011(18) 0.306(3) 0.023 Uiso 1 1 d . U . . .
H7B H 0.742(4) 0.4235(19) 0.685(3) 0.023 Uiso 1 1 d . U . . .
H2A H 0.534(3) 0.2295(10) 0.505(3) 0.023 Uiso 1 1 d D U . . .
H3A H 0.506(4) 0.3385(9) 0.546(3) 0.023 Uiso 1 1 d D U . . .
H2B H 0.6361(17) 0.2666(15) 0.527(3) 0.023 Uiso 1 1 d D U . . .
H7A H 0.656(2) 0.4098(17) 0.603(3) 0.023 Uiso 1 1 d D U . . .
H3B H 0.489(4) 0.3783(15) 0.6248(19) 0.023 Uiso 1 1 d D U . . .
H6B H 0.963(3) 0.3916(15) 0.501(3) 0.023 Uiso 1 1 d D U . . .
H6A H 0.879(3) 0.3659(11) 0.548(3) 0.023 Uiso 1 1 d D U . . .
H4D H 0.638(3) 0.5388(16) 0.635(2) 0.023 Uiso 1 1 d D U . . .
H4C H 0.623(3) 0.5749(14) 0.541(2) 0.023 Uiso 1 1 d D U . . .
H4A H 0.557(4) 0.5347(13) 0.783(2) 0.023 Uiso 1 1 d D U . . .
H12 H 0.873(3) 0.7484(16) 0.366(3) 0.008(9) Uiso 1 1 d . . . . .
H14 H 0.885(3) 0.6245(16) 0.154(3) 0.010(10) Uiso 1 1 d . . . . .
H13 H 0.915(4) 0.7237(18) 0.212(3) 0.022(11) Uiso 1 1 d . . . . .
H5C H 0.661(4) 0.4128(8) 0.395(4) 0.046(15) Uiso 1 1 d D . . . .
H4F H 0.560(5) 0.4754(10) 0.761(3) 0.058(16) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 C1 1.982(3) 3_767 ?
Pd1 C1 1.982(3) . ?
Pd1 C21 2.004(4) 3_767 ?
Pd1 C21 2.005(4) . ?
Pd2 C5 1.989(5) . ?
Pd2 C3 1.994(5) . ?
Pd2 C2 1.998(4) . ?
Pd2 C4 1.999(4) . ?
Eu1 O5 2.369(2) . ?
Eu1 O4 2.372(2) . ?
Eu1 O6 2.402(2) . ?
Eu1 O1 2.426(2) . ?
Eu1 O3 2.440(2) . ?
Eu1 O2 2.442(2) . ?
Eu1 N1 2.471(3) . ?
Eu1 O7 2.473(3) . ?
Eu1 O3 2.616(2) 3_766 ?
Eu1 Eu1 4.2910(3) 3_766 ?
O3 N8 1.354(3) . ?
O2 N7 1.328(3) . ?
O1 N6 1.345(3) . ?
O6 H6B 0.877(18) . ?
O6 H6A 0.880(18) . ?
O5 H5B 0.880(18) . ?
O5 H5C 0.906(18) . ?
O7 H7B 0.71(4) . ?
O7 H7A 0.877(19) . ?
O4 H4D 0.853(18) . ?
O4 H4C 0.859(17) . ?
O4S H4A 0.890(18) . ?
O4S H4F 0.912(19) . ?
O2S H2A 0.869(18) . ?
O2S H2B 0.874(18) . ?
O3S H3A 0.875(17) . ?
O3S H3B 0.861(18) . ?
N8 C20 1.348(4) . ?
N8 C16 1.363(4) . ?
N7 C15 1.366(4) . ?
N7 C11 1.370(4) . ?
C1 N1 1.145(4) . ?
N6 C6 1.347(4) . ?
N6 C10 1.371(4) . ?
O1S H1A 0.874(18) . ?
O1S H1B 0.881(18) . ?
C11 C12 1.378(5) . ?
C11 C10 1.474(5) . ?
C16 C17 1.379(5) . ?
C16 C15 1.471(5) . ?
C15 C14 1.382(5) . ?
C14 C13 1.376(5) . ?
C14 H14 0.83(4) . ?
N9 C21 1.149(4) . ?
N4 C4 1.148(5) . ?
C20 C19 1.376(5) . ?
C20 H20 0.89(4) . ?
C10 C9 1.382(5) . ?
C5 N5 1.148(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.90(3) . ?
C13 H13 0.89(4) . ?
C19 C18 1.382(5) . ?
C19 H19 0.95 . ?
C17 C18 1.388(5) . ?
C17 H17 0.95 . ?
C6 C7 1.380(5) . ?
C6 H6 0.95 . ?
N2 C2 1.142(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.142(6) . ?
C8 C9 1.377(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pd1 C1 180 3_767 . ?
C1 Pd1 C21 91.38(15) 3_767 3_767 ?
C1 Pd1 C21 88.62(15) . 3_767 ?
C1 Pd1 C21 88.62(15) 3_767 . ?
C1 Pd1 C21 91.38(15) . . ?
C21 Pd1 C21 180 3_767 . ?
C5 Pd2 C3 179.31(17) . . ?
C5 Pd2 C2 87.70(16) . . ?
C3 Pd2 C2 91.69(16) . . ?
C5 Pd2 C4 90.98(17) . . ?
C3 Pd2 C4 89.64(17) . . ?
C2 Pd2 C4 177.78(17) . . ?
O5 Eu1 O4 84.47(9) . . ?
O5 Eu1 O6 76.31(9) . . ?
O4 Eu1 O6 140.22(9) . . ?
O5 Eu1 O1 136.73(8) . . ?
O4 Eu1 O1 79.25(8) . . ?
O6 Eu1 O1 137.06(8) . . ?
O5 Eu1 O3 80.60(8) . . ?
O4 Eu1 O3 138.14(8) . . ?
O6 Eu1 O3 72.69(8) . . ?
O1 Eu1 O3 85.38(8) . . ?
O5 Eu1 O2 70.18(8) . . ?
O4 Eu1 O2 68.22(8) . . ?
O6 Eu1 O2 132.84(8) . . ?
O1 Eu1 O2 66.55(8) . . ?
O3 Eu1 O2 69.93(8) . . ?
O5 Eu1 N1 137.30(9) . . ?
O4 Eu1 N1 79.13(9) . . ?
O6 Eu1 N1 91.81(9) . . ?
O1 Eu1 N1 78.19(9) . . ?
O3 Eu1 N1 135.23(8) . . ?
O2 Eu1 N1 135.21(9) . . ?
O5 Eu1 O7 70.37(9) . . ?
O4 Eu1 O7 72.88(9) . . ?
O6 Eu1 O7 67.96(9) . . ?
O1 Eu1 O7 138.69(8) . . ?
O3 Eu1 O7 135.29(8) . . ?
O2 Eu1 O7 126.15(8) . . ?
N1 Eu1 O7 67.17(9) . . ?
O5 Eu1 O3 136.59(8) . 3_766 ?
O4 Eu1 O3 138.73(8) . 3_766 ?
O6 Eu1 O3 70.08(8) . 3_766 ?
O1 Eu1 O3 67.13(7) . 3_766 ?
O3 Eu1 O3 63.89(8) . 3_766 ?
O2 Eu1 O3 115.41(7) . 3_766 ?
N1 Eu1 O3 71.36(8) . 3_766 ?
O7 Eu1 O3 118.42(8) . 3_766 ?
O5 Eu1 Eu1 110.49(6) . 3_766 ?
O4 Eu1 Eu1 151.84(6) . 3_766 ?
O6 Eu1 Eu1 67.87(6) . 3_766 ?
O1 Eu1 Eu1 73.58(5) . 3_766 ?
O3 Eu1 Eu1 33.19(5) . 3_766 ?
O2 Eu1 Eu1 93.81(5) . 3_766 ?
N1 Eu1 Eu1 102.05(6) . 3_766 ?
O7 Eu1 Eu1 133.96(6) . 3_766 ?
O3 Eu1 Eu1 30.70(5) 3_766 3_766 ?
N8 O3 Eu1 117.56(17) . . ?
N8 O3 Eu1 125.25(17) . 3_766 ?
Eu1 O3 Eu1 116.11(8) . 3_766 ?
N7 O2 Eu1 124.59(18) . . ?
N6 O1 Eu1 121.59(18) . . ?
Eu1 O6 H6B 123(2) . . ?
Eu1 O6 H6A 129(2) . . ?
H6B O6 H6A 105(2) . . ?
Eu1 O5 H5B 117(2) . . ?
Eu1 O5 H5C 128(3) . . ?
H5B O5 H5C 113(3) . . ?
Eu1 O7 H7B 121(4) . . ?
Eu1 O7 H7A 130(3) . . ?
H7B O7 H7A 104(4) . . ?
Eu1 O4 H4D 124(2) . . ?
Eu1 O4 H4C 122(2) . . ?
H4D O4 H4C 111(3) . . ?
H4A O4S H4F 98(2) . . ?
H2A O2S H2B 106(2) . . ?
H3A O3S H3B 107(2) . . ?
C20 N8 O3 119.3(3) . . ?
C20 N8 C16 120.8(3) . . ?
O3 N8 C16 119.8(3) . . ?
O2 N7 C15 119.0(3) . . ?
O2 N7 C11 120.2(3) . . ?
C15 N7 C11 120.8(3) . . ?
N1 C1 Pd1 178.1(3) . . ?
O1 N6 C6 118.6(3) . . ?
O1 N6 C10 119.3(3) . . ?
C6 N6 C10 122.0(3) . . ?
C1 N1 Eu1 177.9(3) . . ?
H1A O1S H1B 107(2) . . ?
N7 C11 C12 119.4(3) . . ?
N7 C11 C10 119.5(3) . . ?
C12 C11 C10 121.2(3) . . ?
N8 C16 C17 119.3(3) . . ?
N8 C16 C15 119.2(3) . . ?
C17 C16 C15 121.2(3) . . ?
N7 C15 C14 119.3(3) . . ?
N7 C15 C16 118.3(3) . . ?
C14 C15 C16 122.3(3) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 124(3) . . ?
C15 C14 H14 116(3) . . ?
N8 C20 C19 121.0(3) . . ?
N8 C20 H20 117(3) . . ?
C19 C20 H20 122(3) . . ?
N6 C10 C9 118.7(3) . . ?
N6 C10 C11 117.7(3) . . ?
C9 C10 C11 123.4(3) . . ?
N4 C4 Pd2 177.3(4) . . ?
N5 C5 Pd2 177.3(4) . . ?
N9 C21 Pd1 178.0(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119(2) . . ?
C11 C12 H12 120(2) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 123(3) . . ?
C12 C13 H13 118(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N6 C6 C7 119.5(3) . . ?
N6 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N2 C2 Pd2 176.5(4) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N3 C3 Pd2 179.0(4) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu2Pt3
_database_code_depnum_ccdc_archive 'CCDC 2152982'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-07-10T15:36:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu2 N18 O22 Pt3'
_chemical_formula_sum            'C42 H54 Eu2 N18 O22 Pt3'
_chemical_formula_weight         2052.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4490(7)
_cell_length_b                   22.1355(14)
_cell_length_c                   12.8194(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.8930(10)
_cell_angle_gamma                90
_cell_volume                     3124.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18099
_cell_measurement_theta_min      2.609
_cell_measurement_theta_max      25.791
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_number            18099
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         25.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5973
_reflns_number_gt                4553
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+11.3696P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5973
_refine_ls_number_parameters     454
_refine_ls_number_restraints     58
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.178

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT417_Eu2Pt3              
;
PROBLEM: Short Inter D-H..H-D H1E ..H5C . 1.85 Ang.
RESPONSE: This alert is related to the shorter than expected
distance between H-atoms of neighbouring water molecules.
This appears as the positions of H-atoms might be
not precisely determined, especially for the H-atoms (e.g. H1E) 
belonging to the weakly bonded water molecule of crystallization.
This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for the non-coordinated water molecules.
;
_vrf_PLAT420_Eu2Pt3              
;
PROBLEM: D-H Bond Without Acceptor O1S --H1E . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O1S-H1E group is due to the
probably not precisely determined position of the indicated H-atom.
This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for the non-coordinated water molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pt1 Pt 1 0.5 1 0.01188(8) Uani 1 2 d S . P . .
Pt2 Pt 0.43790(3) 0.30738(2) 0.92723(2) 0.02239(8) Uani 1 1 d . . . . .
Eu1 Eu 0.83246(3) 0.50060(2) 0.54545(2) 0.01071(8) Uani 1 1 d . . . . .
O3 O 0.9305(4) 0.4994(2) 0.3966(3) 0.0125(9) Uani 1 1 d . . . . .
O2 O 0.7359(4) 0.57526(18) 0.4054(3) 0.0119(9) Uani 1 1 d . . . . .
O1 O 0.9181(4) 0.60212(18) 0.5824(3) 0.0143(10) Uani 1 1 d . . . . .
O6 O 0.9065(4) 0.39921(19) 0.5334(4) 0.0166(10) Uani 1 1 d D . . . .
O5 O 0.6745(4) 0.4541(2) 0.4070(3) 0.0158(10) Uani 1 1 d D . . . .
O7 O 0.7245(5) 0.4252(2) 0.6284(4) 0.0196(11) Uani 1 1 d D . . . .
O4 O 0.6699(4) 0.5526(2) 0.5916(4) 0.0170(10) Uani 1 1 d D . . . .
O4S O 0.5431(4) 0.51125(19) 0.7280(3) 0.0162(10) Uani 1 1 d D . . . .
O2S O 0.5524(4) 0.2668(2) 0.4966(4) 0.0220(11) Uani 1 1 d D . . . .
O3S O 0.4936(4) 0.3767(2) 0.5567(4) 0.0188(10) Uani 1 1 d D . . . .
N8 N 0.8585(5) 0.4881(2) 0.2951(4) 0.0118(11) Uani 1 1 d . . . . .
N7 N 0.7966(5) 0.6139(2) 0.3619(4) 0.0132(11) Uani 1 1 d . . . . .
C1 C 0.9372(6) 0.4995(3) 0.8398(5) 0.0145(13) Uani 1 1 d . . . . .
N6 N 0.8498(5) 0.6491(2) 0.5955(4) 0.0133(11) Uani 1 1 d . . . . .
N1 N 0.9030(5) 0.5005(3) 0.7470(4) 0.0166(11) Uani 1 1 d . . . . .
O1S O 0.5844(6) 0.3445(3) 0.3318(4) 0.0365(14) Uani 1 1 d D U . . .
C11 C 0.8220(6) 0.6708(3) 0.4032(5) 0.0139(14) Uani 1 1 d . U . . .
C16 C 0.8052(6) 0.5348(3) 0.2304(5) 0.0125(14) Uani 1 1 d . . . . .
C15 C 0.8297(6) 0.5974(3) 0.2708(5) 0.0134(14) Uani 1 1 d . . . . .
C14 C 0.8781(6) 0.6396(3) 0.2147(5) 0.0171(15) Uani 1 1 d . . . . .
N9 N 0.9950(6) 0.3577(3) 1.0062(5) 0.0249(14) Uani 1 1 d . . . . .
N4 N 0.3980(6) 0.2141(3) 0.7360(5) 0.0303(16) Uani 1 1 d . . . . .
C20 C 0.8440(6) 0.4303(3) 0.2597(5) 0.0162(14) Uani 1 1 d . . . . .
C10 C 0.7973(5) 0.6856(3) 0.5083(5) 0.0126(13) Uani 1 1 d . . . . .
C4 C 0.4147(6) 0.2478(3) 0.8063(6) 0.0258(17) Uani 1 1 d . U . . .
C5 C 0.3550(6) 0.2530(3) 1.0043(6) 0.0240(17) Uani 1 1 d . U . . .
C21 C 0.9960(6) 0.4094(3) 1.0042(5) 0.0172(14) Uani 1 1 d . . . . .
C12 C 0.8681(6) 0.7136(3) 0.3472(5) 0.0171(15) Uani 1 1 d . . . . .
C13 C 0.8945(6) 0.6977(3) 0.2513(6) 0.0205(16) Uani 1 1 d . . . . .
C19 C 0.7738(6) 0.4179(3) 0.1555(5) 0.0198(15) Uani 1 1 d . . . . .
H19 H 0.763005 0.37735 0.130633 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7352(6) 0.5231(3) 0.1270(5) 0.0188(15) Uani 1 1 d . . . . .
H17 H 0.697181 0.55563 0.081892 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8383(6) 0.6615(3) 0.6950(5) 0.0174(15) Uani 1 1 d . . . . .
H6 H 0.874535 0.635556 0.754051 0.021 Uiso 1 1 calc R U . . .
N5 N 0.3098(6) 0.2210(3) 1.0548(6) 0.0346(17) Uani 1 1 d . . . . .
N2 N 0.4556(6) 0.3995(3) 1.1170(5) 0.0304(16) Uani 1 1 d . . . . .
C7 C 0.7746(6) 0.7112(3) 0.7115(6) 0.0225(16) Uani 1 1 d . . . . .
H7 H 0.76575 0.719279 0.781698 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7195(6) 0.4644(3) 0.0875(5) 0.0216(16) Uani 1 1 d . . . . .
H18 H 0.672535 0.456427 0.015413 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4524(7) 0.3661(3) 1.0472(5) 0.0237(17) Uani 1 1 d . . . . .
N3 N 0.5808(8) 0.3937(3) 0.8090(6) 0.049(2) Uani 1 1 d . U . . .
C8 C 0.7231(6) 0.7498(3) 0.6264(6) 0.0196(15) Uani 1 1 d . . . . .
H8 H 0.680103 0.784728 0.637939 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5272(8) 0.3621(3) 0.8515(6) 0.0317(19) Uani 1 1 d . U . . .
C9 C 0.7351(6) 0.7367(3) 0.5235(5) 0.0175(15) Uani 1 1 d . . . . .
H9 H 0.700633 0.762813 0.464217 0.021 Uiso 1 1 calc R U . . .
H1B H 0.527(3) 0.351(3) 0.271(3) 0.021 Uiso 1 1 d D U . . .
H5B H 0.608(4) 0.476(2) 0.371(5) 0.021 Uiso 1 1 d D U . . .
H20 H 0.883(6) 0.399(3) 0.306(5) 0.021 Uiso 1 1 d . U . . .
H7B H 0.744(7) 0.423(4) 0.683(6) 0.021 Uiso 1 1 d . U . . .
H2A H 0.531(5) 0.2280(12) 0.496(5) 0.021 Uiso 1 1 d D U . . .
H3A H 0.500(6) 0.3370(10) 0.549(5) 0.021 Uiso 1 1 d D U . . .
H2B H 0.6334(19) 0.265(2) 0.512(5) 0.021 Uiso 1 1 d D U . . .
H7A H 0.647(2) 0.416(3) 0.599(5) 0.021 Uiso 1 1 d D U . . .
H3B H 0.465(6) 0.381(2) 0.614(4) 0.021 Uiso 1 1 d D U . . .
H6B H 0.961(5) 0.390(2) 0.498(5) 0.021 Uiso 1 1 d D U . . .
H6A H 0.882(5) 0.3637(15) 0.551(5) 0.021 Uiso 1 1 d D U . . .
H4D H 0.630(5) 0.535(3) 0.634(4) 0.021 Uiso 1 1 d D U . . .
H4C H 0.616(4) 0.576(2) 0.549(4) 0.021 Uiso 1 1 d D U . . .
H4A H 0.551(6) 0.5345(19) 0.786(3) 0.021 Uiso 1 1 d D U . . .
H12 H 0.882(6) 0.752(3) 0.377(5) 0.021 Uiso 1 1 d . U . . .
H14 H 0.894(6) 0.627(3) 0.150(5) 0.021 Uiso 1 1 d . U . . .
H13 H 0.923(6) 0.726(3) 0.224(6) 0.021 Uiso 1 1 d . U . . .
H5C H 0.654(5) 0.4129(10) 0.397(5) 0.021 Uiso 1 1 d D U . . .
H4F H 0.556(6) 0.4747(13) 0.762(4) 0.021 Uiso 1 1 d D U . . .
H1E H 0.654(3) 0.344(3) 0.315(4) 0.021 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.981(6) 3_767 ?
Pt1 C1 1.981(6) . ?
Pt1 C21 2.007(7) 3_767 ?
Pt1 C21 2.007(7) . ?
Pt2 C5 1.960(8) . ?
Pt2 C2 1.986(7) . ?
Pt2 C4 1.997(7) . ?
Pt2 C3 2.000(9) . ?
Eu1 O5 2.392(4) . ?
Eu1 O4 2.396(4) . ?
Eu1 O6 2.419(4) . ?
Eu1 O1 2.446(4) . ?
Eu1 O3 2.464(4) . ?
Eu1 O2 2.467(4) . ?
Eu1 O7 2.483(5) . ?
Eu1 N1 2.487(5) . ?
Eu1 O3 2.610(4) 3_766 ?
Eu1 Eu1 4.3040(6) 3_766 ?
O3 N8 1.359(6) . ?
O2 N7 1.319(6) . ?
O1 N6 1.340(6) . ?
O6 H6B 0.89(2) . ?
O6 H6A 0.89(2) . ?
O5 H5B 0.903(19) . ?
O5 H5C 0.943(19) . ?
O7 H7B 0.68(7) . ?
O7 H7A 0.89(2) . ?
O4 H4D 0.88(2) . ?
O4 H4C 0.882(19) . ?
O4S H4A 0.88(2) . ?
O4S H4F 0.915(19) . ?
O2S H2A 0.89(2) . ?
O2S H2B 0.89(2) . ?
O3S H3A 0.890(19) . ?
O3S H3B 0.885(19) . ?
N8 C20 1.352(8) . ?
N8 C16 1.360(8) . ?
N7 C11 1.366(8) . ?
N7 C15 1.372(8) . ?
C1 N1 1.147(8) . ?
N6 C6 1.345(8) . ?
N6 C10 1.377(8) . ?
O1S H1B 0.887(19) . ?
O1S H1E 0.88(2) . ?
C11 C12 1.378(9) . ?
C11 C10 1.487(9) . ?
C16 C17 1.373(9) . ?
C16 C15 1.479(9) . ?
C15 C14 1.384(9) . ?
C14 C13 1.365(10) . ?
C14 H14 0.95(7) . ?
N9 C21 1.145(8) . ?
N4 C4 1.145(9) . ?
C20 C19 1.385(9) . ?
C20 H20 0.94(7) . ?
C10 C9 1.378(9) . ?
C5 N5 1.170(10) . ?
C12 C13 1.389(10) . ?
C12 H12 0.93(7) . ?
C13 H13 0.81(7) . ?
C19 C18 1.382(9) . ?
C19 H19 0.95 . ?
C17 C18 1.388(10) . ?
C17 H17 0.95 . ?
C6 C7 1.368(9) . ?
C6 H6 0.95 . ?
N2 C2 1.153(9) . ?
C7 C8 1.384(9) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.160(10) . ?
C8 C9 1.393(9) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180 3_767 . ?
C1 Pt1 C21 91.0(3) 3_767 3_767 ?
C1 Pt1 C21 89.0(3) . 3_767 ?
C1 Pt1 C21 89.0(3) 3_767 . ?
C1 Pt1 C21 91.0(3) . . ?
C21 Pt1 C21 180 3_767 . ?
C5 Pt2 C2 87.8(3) . . ?
C5 Pt2 C4 90.3(3) . . ?
C2 Pt2 C4 177.2(3) . . ?
C5 Pt2 C3 178.3(3) . . ?
C2 Pt2 C3 91.9(3) . . ?
C4 Pt2 C3 90.0(3) . . ?
O5 Eu1 O4 84.78(16) . . ?
O5 Eu1 O6 76.15(16) . . ?
O4 Eu1 O6 140.41(15) . . ?
O5 Eu1 O1 136.09(15) . . ?
O4 Eu1 O1 78.96(15) . . ?
O6 Eu1 O1 137.39(15) . . ?
O5 Eu1 O3 80.37(14) . . ?
O4 Eu1 O3 138.23(14) . . ?
O6 Eu1 O3 72.44(15) . . ?
O1 Eu1 O3 85.22(14) . . ?
O5 Eu1 O2 69.58(15) . . ?
O4 Eu1 O2 68.56(14) . . ?
O6 Eu1 O2 132.07(15) . . ?
O1 Eu1 O2 66.52(14) . . ?
O3 Eu1 O2 69.67(13) . . ?
O5 Eu1 O7 70.43(15) . . ?
O4 Eu1 O7 72.84(16) . . ?
O6 Eu1 O7 68.18(16) . . ?
O1 Eu1 O7 139.00(15) . . ?
O3 Eu1 O7 135.24(15) . . ?
O2 Eu1 O7 125.82(15) . . ?
O5 Eu1 N1 137.32(16) . . ?
O4 Eu1 N1 78.30(16) . . ?
O6 Eu1 N1 92.62(17) . . ?
O1 Eu1 N1 78.50(16) . . ?
O3 Eu1 N1 135.81(15) . . ?
O2 Eu1 N1 135.21(16) . . ?
O7 Eu1 N1 67.21(17) . . ?
O5 Eu1 O3 136.66(14) . 3_766 ?
O4 Eu1 O3 138.34(14) . 3_766 ?
O6 Eu1 O3 70.32(15) . 3_766 ?
O1 Eu1 O3 67.30(14) . 3_766 ?
O3 Eu1 O3 64.02(14) . 3_766 ?
O2 Eu1 O3 115.51(13) . 3_766 ?
O7 Eu1 O3 118.64(15) . 3_766 ?
N1 Eu1 O3 71.80(14) . 3_766 ?
O5 Eu1 Eu1 110.20(11) . 3_766 ?
O4 Eu1 Eu1 151.66(11) . 3_766 ?
O6 Eu1 Eu1 67.85(11) . 3_766 ?
O1 Eu1 Eu1 73.63(10) . 3_766 ?
O3 Eu1 Eu1 33.04(9) . 3_766 ?
O2 Eu1 Eu1 93.57(10) . 3_766 ?
O7 Eu1 Eu1 134.21(12) . 3_766 ?
N1 Eu1 Eu1 102.77(12) . 3_766 ?
O3 Eu1 Eu1 30.98(8) 3_766 3_766 ?
N8 O3 Eu1 117.2(3) . . ?
N8 O3 Eu1 125.7(3) . 3_766 ?
Eu1 O3 Eu1 115.98(14) . 3_766 ?
N7 O2 Eu1 124.0(3) . . ?
N6 O1 Eu1 121.4(3) . . ?
Eu1 O6 H6B 124(4) . . ?
Eu1 O6 H6A 132(4) . . ?
H6B O6 H6A 104(3) . . ?
Eu1 O5 H5B 120(4) . . ?
Eu1 O5 H5C 129(3) . . ?
H5B O5 H5C 107(3) . . ?
Eu1 O7 H7B 115(7) . . ?
Eu1 O7 H7A 122(4) . . ?
H7B O7 H7A 116(8) . . ?
Eu1 O4 H4D 120(4) . . ?
Eu1 O4 H4C 126(4) . . ?
H4D O4 H4C 105(3) . . ?
H4A O4S H4F 98(3) . . ?
H2A O2S H2B 103(3) . . ?
H3A O3S H3B 104(3) . . ?
C20 N8 O3 118.8(5) . . ?
C20 N8 C16 121.4(5) . . ?
O3 N8 C16 119.8(5) . . ?
O2 N7 C11 120.9(5) . . ?
O2 N7 C15 119.2(5) . . ?
C11 N7 C15 119.8(5) . . ?
N1 C1 Pt1 178.2(6) . . ?
O1 N6 C6 119.3(5) . . ?
O1 N6 C10 119.6(5) . . ?
C6 N6 C10 121.1(5) . . ?
C1 N1 Eu1 178.6(5) . . ?
H1B O1S H1E 107(3) . . ?
N7 C11 C12 120.1(6) . . ?
N7 C11 C10 118.8(6) . . ?
C12 C11 C10 121.0(6) . . ?
N8 C16 C17 119.5(6) . . ?
N8 C16 C15 119.2(5) . . ?
C17 C16 C15 121.2(6) . . ?
N7 C15 C14 120.3(6) . . ?
N7 C15 C16 118.5(5) . . ?
C14 C15 C16 121.1(6) . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 H14 123(4) . . ?
C15 C14 H14 117(4) . . ?
N8 C20 C19 119.7(6) . . ?
N8 C20 H20 120(4) . . ?
C19 C20 H20 121(4) . . ?
N6 C10 C9 119.7(6) . . ?
N6 C10 C11 117.2(5) . . ?
C9 C10 C11 122.9(6) . . ?
N4 C4 Pt2 178.0(6) . . ?
N5 C5 Pt2 176.8(7) . . ?
N9 C21 Pt1 179.1(7) . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 117(4) . . ?
C13 C12 H12 123(4) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 127(5) . . ?
C12 C13 H13 113(5) . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N6 C6 C7 120.3(6) . . ?
N6 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N2 C2 Pt2 176.8(7) . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C3 Pt2 178.9(8) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu2Pd3
_database_code_depnum_ccdc_archive 'CCDC 2152984'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-07-10T15:56:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu2 N18 O22 Pd3'
_chemical_formula_sum            'C42 H54 Eu2 N18 O22 Pd3'
_chemical_formula_weight         1786.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4556(5)
_cell_length_b                   22.2459(10)
_cell_length_c                   12.8259(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.6880(10)
_cell_angle_gamma                90
_cell_volume                     3130.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18835
_cell_measurement_theta_min      2.607
_cell_measurement_theta_max      27.099
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_number            18835
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6875
_reflns_number_gt                5553
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+5.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6875
_refine_ls_number_parameters     459
_refine_ls_number_restraints     40
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT420_Eu2Pd3              
;
PROBLEM: D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O7-H7B and analogous groups
is due to the probably not precisely determined position of the 
indicated H-atoms.This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for solvent moelcules, especially the non-coordinated water 
molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pd1 Pd 1 0.5 1 0.01138(7) Uani 1 2 d S . P . .
Pd2 Pd 0.43379(3) 0.30601(2) 0.93211(2) 0.02282(7) Uani 1 1 d . . . . .
Eu1 Eu 0.83258(2) 0.50030(2) 0.54391(2) 0.00977(4) Uani 1 1 d . . . . .
O3 O 0.92969(18) 0.49904(10) 0.39588(16) 0.0121(4) Uani 1 1 d . . . . .
O2 O 0.73495(19) 0.57370(9) 0.40334(17) 0.0123(4) Uani 1 1 d . . . . .
O1 O 0.91726(19) 0.60149(10) 0.58024(17) 0.0134(5) Uani 1 1 d . . . . .
O6 O 0.9080(2) 0.39947(10) 0.53438(19) 0.0152(5) Uani 1 1 d D . . . .
O5 O 0.6744(2) 0.45300(10) 0.40546(18) 0.0165(5) Uani 1 1 d D . . . .
O7 O 0.7267(2) 0.42547(11) 0.62817(19) 0.0171(5) Uani 1 1 d D . . . .
O4 O 0.6690(2) 0.55139(10) 0.58721(19) 0.0166(5) Uani 1 1 d D . . . .
O4S O 0.5453(2) 0.51150(10) 0.72619(18) 0.0150(5) Uani 1 1 d D . . . .
O2S O 0.5560(2) 0.26632(11) 0.4987(2) 0.0231(6) Uani 1 1 d D . . . .
O3S O 0.4962(2) 0.37621(10) 0.55979(19) 0.0179(5) Uani 1 1 d D . . . .
N8 N 0.8572(2) 0.48719(11) 0.2946(2) 0.0120(5) Uani 1 1 d . . . . .
N7 N 0.7939(2) 0.61224(12) 0.3588(2) 0.0122(5) Uani 1 1 d . . . . .
C1 C 0.9382(3) 0.49962(15) 0.8393(2) 0.0138(6) Uani 1 1 d . . . . .
N6 N 0.8481(2) 0.64820(12) 0.5921(2) 0.0125(5) Uani 1 1 d . . . . .
N1 N 0.9054(2) 0.50112(13) 0.7463(2) 0.0168(5) Uani 1 1 d . . . . .
O1S O 0.5871(3) 0.34309(12) 0.3314(2) 0.0358(7) Uani 1 1 d D U . . .
C11 C 0.8188(3) 0.66895(14) 0.4002(3) 0.0135(6) Uani 1 1 d . . . . .
C16 C 0.8020(3) 0.53305(14) 0.2295(2) 0.0134(6) Uani 1 1 d . . . . .
C15 C 0.8251(3) 0.59564(14) 0.2683(2) 0.0140(6) Uani 1 1 d . . . . .
C14 C 0.8719(3) 0.63746(16) 0.2117(3) 0.0180(7) Uani 1 1 d . . . . .
N9 N 0.9987(3) 0.35832(13) 1.0063(3) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.3983(3) 0.21238(15) 0.7425(3) 0.0329(8) Uani 1 1 d . . . . .
C20 C 0.8430(3) 0.42966(15) 0.2595(3) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.7959(3) 0.68377(14) 0.5044(3) 0.0139(6) Uani 1 1 d . . . . .
C4 C 0.4139(3) 0.24567(16) 0.8131(3) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.3566(3) 0.25042(17) 1.0139(3) 0.0270(9) Uani 1 1 d . . . . .
C21 C 0.9977(3) 0.40988(15) 1.0041(3) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.8637(3) 0.71134(15) 0.3431(3) 0.0174(7) Uani 1 1 d . . . . .
C13 C 0.8895(3) 0.69598(17) 0.2478(3) 0.0210(7) Uani 1 1 d . . . . .
C19 C 0.7725(3) 0.41687(16) 0.1554(3) 0.0196(7) Uani 1 1 d . . . . .
H19 H 0.763266 0.376378 0.13082 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7312(3) 0.52106(16) 0.1248(3) 0.0196(7) Uani 1 1 d . . . . .
H17 H 0.69288 0.553075 0.078507 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8370(3) 0.65994(15) 0.6916(3) 0.0175(7) Uani 1 1 d . . . . .
H6 H 0.873133 0.633941 0.750879 0.021 Uiso 1 1 calc R U . . .
N5 N 0.3148(3) 0.21892(15) 1.0648(3) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.4480(3) 0.39948(14) 1.1186(3) 0.0317(8) Uani 1 1 d . . . . .
C7 C 0.7728(3) 0.71011(16) 0.7073(3) 0.0215(8) Uani 1 1 d . . . . .
H7 H 0.76373 0.718365 0.777238 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7158(3) 0.46196(16) 0.0870(3) 0.0223(8) Uani 1 1 d . . . . .
H18 H 0.666909 0.453214 0.015238 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4466(4) 0.36600(15) 1.0507(3) 0.0244(8) Uani 1 1 d . . . . .
N3 N 0.5589(5) 0.39402(16) 0.8060(3) 0.0546(12) Uani 1 1 d . U . . .
C8 C 0.7218(3) 0.74811(16) 0.6215(3) 0.0228(8) Uani 1 1 d . . . . .
H8 H 0.679373 0.78317 0.63226 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5129(5) 0.36201(17) 0.8519(3) 0.0365(10) Uani 1 1 d . U . . .
C9 C 0.7332(3) 0.73469(15) 0.5193(3) 0.0194(7) Uani 1 1 d . . . . .
H9 H 0.697904 0.760452 0.459433 0.023 Uiso 1 1 calc R U . . .
H1A H 0.551(3) 0.3186(15) 0.367(2) 0.023 Uiso 1 1 d D U . . .
H1B H 0.529(3) 0.3521(16) 0.271(2) 0.023 Uiso 1 1 d D U . . .
H5B H 0.611(3) 0.4745(13) 0.369(3) 0.023 Uiso 1 1 d D U . . .
H20 H 0.887(3) 0.4000(17) 0.307(3) 0.023 Uiso 1 1 d . U . . .
H7B H 0.736(4) 0.4220(19) 0.683(3) 0.023 Uiso 1 1 d . U . . .
H2A H 0.534(3) 0.2304(10) 0.508(3) 0.023 Uiso 1 1 d D U . . .
H3A H 0.509(3) 0.3381(9) 0.547(3) 0.023 Uiso 1 1 d D U . . .
H2B H 0.6332(18) 0.2702(15) 0.529(3) 0.023 Uiso 1 1 d D U . . .
H7A H 0.654(2) 0.4096(16) 0.597(3) 0.023 Uiso 1 1 d D U . . .
H3B H 0.474(3) 0.3771(15) 0.619(2) 0.023 Uiso 1 1 d D U . . .
H6B H 0.963(3) 0.3880(15) 0.501(3) 0.023 Uiso 1 1 d D U . . .
H6A H 0.883(3) 0.3654(11) 0.554(3) 0.023 Uiso 1 1 d D U . . .
H4D H 0.635(3) 0.5393(16) 0.635(2) 0.023 Uiso 1 1 d D U . . .
H4C H 0.617(3) 0.5725(15) 0.539(2) 0.023 Uiso 1 1 d D U . . .
H4A H 0.555(4) 0.5352(12) 0.782(2) 0.023 Uiso 1 1 d D U . . .
H12 H 0.875(3) 0.7487(16) 0.369(3) 0.015(9) Uiso 1 1 d . . . . .
H14 H 0.890(3) 0.6267(16) 0.155(3) 0.017(10) Uiso 1 1 d . . . . .
H13 H 0.919(3) 0.7215(16) 0.210(3) 0.014(9) Uiso 1 1 d . . . . .
H5C H 0.658(3) 0.4131(8) 0.396(3) 0.040(13) Uiso 1 1 d D . . . .
H4F H 0.558(4) 0.4756(9) 0.760(3) 0.027(11) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 C1 1.978(3) 3_767 ?
Pd1 C1 1.978(3) . ?
Pd1 C21 2.006(3) . ?
Pd1 C21 2.006(3) 3_767 ?
Pd2 C5 1.986(5) . ?
Pd2 C3 1.992(5) . ?
Pd2 C4 1.996(4) . ?
Pd2 C2 1.997(4) . ?
Eu1 O5 2.387(2) . ?
Eu1 O4 2.389(2) . ?
Eu1 O6 2.419(2) . ?
Eu1 O1 2.442(2) . ?
Eu1 O2 2.451(2) . ?
Eu1 O3 2.461(2) . ?
Eu1 O7 2.482(2) . ?
Eu1 N1 2.488(3) . ?
Eu1 O3 2.609(2) 3_766 ?
Eu1 Eu1 4.2969(3) 3_766 ?
O3 N8 1.352(3) . ?
O2 N7 1.319(3) . ?
O1 N6 1.342(3) . ?
O6 H6B 0.896(18) . ?
O6 H6A 0.872(18) . ?
O5 H5B 0.884(18) . ?
O5 H5C 0.908(18) . ?
O7 H7B 0.69(4) . ?
O7 H7A 0.884(19) . ?
O4 H4D 0.857(18) . ?
O4 H4C 0.865(17) . ?
O4S H4A 0.874(18) . ?
O4S H4F 0.899(18) . ?
O2S H2A 0.858(18) . ?
O2S H2B 0.861(18) . ?
O3S H3A 0.883(17) . ?
O3S H3B 0.862(17) . ?
N8 C20 1.351(4) . ?
N8 C16 1.354(4) . ?
N7 C15 1.360(4) . ?
N7 C11 1.367(4) . ?
C1 N1 1.143(4) . ?
N6 C6 1.344(4) . ?
N6 C10 1.365(4) . ?
O1S H1A 0.885(18) . ?
O1S H1B 0.893(18) . ?
C11 C12 1.380(5) . ?
C11 C10 1.472(4) . ?
C16 C17 1.381(4) . ?
C16 C15 1.477(4) . ?
C15 C14 1.380(5) . ?
C14 C13 1.377(5) . ?
C14 H14 0.85(4) . ?
N9 C21 1.147(4) . ?
N4 C4 1.144(5) . ?
C20 C19 1.378(4) . ?
C20 H20 0.94(4) . ?
C10 C9 1.383(4) . ?
C5 N5 1.152(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.89(4) . ?
C13 H13 0.88(4) . ?
C19 C18 1.368(5) . ?
C19 H19 0.95 . ?
C17 C18 1.395(5) . ?
C17 H17 0.95 . ?
C6 C7 1.383(5) . ?
C6 H6 0.95 . ?
N2 C2 1.142(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.144(6) . ?
C8 C9 1.387(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pd1 C1 180.00(17) 3_767 . ?
C1 Pd1 C21 88.89(14) 3_767 . ?
C1 Pd1 C21 91.11(14) . . ?
C1 Pd1 C21 91.11(14) 3_767 3_767 ?
C1 Pd1 C21 88.89(14) . 3_767 ?
C21 Pd1 C21 180 . 3_767 ?
C5 Pd2 C3 179.24(16) . . ?
C5 Pd2 C4 90.84(16) . . ?
C3 Pd2 C4 89.71(16) . . ?
C5 Pd2 C2 87.71(15) . . ?
C3 Pd2 C2 91.76(15) . . ?
C4 Pd2 C2 177.69(16) . . ?
O5 Eu1 O4 84.49(8) . . ?
O5 Eu1 O6 76.08(8) . . ?
O4 Eu1 O6 140.17(8) . . ?
O5 Eu1 O1 136.34(7) . . ?
O4 Eu1 O1 79.19(8) . . ?
O6 Eu1 O1 137.40(7) . . ?
O5 Eu1 O2 70.00(7) . . ?
O4 Eu1 O2 68.38(8) . . ?
O6 Eu1 O2 132.41(7) . . ?
O1 Eu1 O2 66.35(7) . . ?
O5 Eu1 O3 80.56(8) . . ?
O4 Eu1 O3 138.01(7) . . ?
O6 Eu1 O3 72.75(8) . . ?
O1 Eu1 O3 85.12(7) . . ?
O2 Eu1 O3 69.64(7) . . ?
O5 Eu1 O7 70.53(8) . . ?
O4 Eu1 O7 72.78(8) . . ?
O6 Eu1 O7 68.06(8) . . ?
O1 Eu1 O7 138.75(8) . . ?
O2 Eu1 O7 126.16(8) . . ?
O3 Eu1 O7 135.54(8) . . ?
O5 Eu1 N1 137.29(9) . . ?
O4 Eu1 N1 78.72(8) . . ?
O6 Eu1 N1 92.40(9) . . ?
O1 Eu1 N1 78.37(8) . . ?
O2 Eu1 N1 135.06(8) . . ?
O3 Eu1 N1 135.61(8) . . ?
O7 Eu1 N1 67.05(8) . . ?
O5 Eu1 O3 136.71(8) . 3_766 ?
O4 Eu1 O3 138.62(7) . 3_766 ?
O6 Eu1 O3 70.28(7) . 3_766 ?
O1 Eu1 O3 67.34(7) . 3_766 ?
O2 Eu1 O3 115.53(7) . 3_766 ?
O3 Eu1 O3 64.13(7) . 3_766 ?
O7 Eu1 O3 118.28(7) . 3_766 ?
N1 Eu1 O3 71.48(8) . 3_766 ?
O5 Eu1 Eu1 110.36(6) . 3_766 ?
O4 Eu1 Eu1 151.78(6) . 3_766 ?
O6 Eu1 Eu1 68.00(6) . 3_766 ?
O1 Eu1 Eu1 73.58(5) . 3_766 ?
O2 Eu1 Eu1 93.58(5) . 3_766 ?
O3 Eu1 Eu1 33.11(5) . 3_766 ?
O7 Eu1 Eu1 134.14(6) . 3_766 ?
N1 Eu1 Eu1 102.50(6) . 3_766 ?
O3 Eu1 Eu1 31.02(4) 3_766 3_766 ?
N8 O3 Eu1 117.05(16) . . ?
N8 O3 Eu1 125.91(17) . 3_766 ?
Eu1 O3 Eu1 115.87(7) . 3_766 ?
N7 O2 Eu1 124.72(17) . . ?
N6 O1 Eu1 121.34(17) . . ?
Eu1 O6 H6B 127(2) . . ?
Eu1 O6 H6A 130(2) . . ?
H6B O6 H6A 103(2) . . ?
Eu1 O5 H5B 119(2) . . ?
Eu1 O5 H5C 128(2) . . ?
H5B O5 H5C 111(3) . . ?
Eu1 O7 H7B 125(4) . . ?
Eu1 O7 H7A 126(3) . . ?
H7B O7 H7A 105(4) . . ?
Eu1 O4 H4D 124(2) . . ?
Eu1 O4 H4C 121(2) . . ?
H4D O4 H4C 109(3) . . ?
H4A O4S H4F 100(2) . . ?
H2A O2S H2B 110(3) . . ?
H3A O3S H3B 107(2) . . ?
C20 N8 O3 119.1(3) . . ?
C20 N8 C16 121.2(3) . . ?
O3 N8 C16 119.6(3) . . ?
O2 N7 C15 119.1(3) . . ?
O2 N7 C11 120.5(3) . . ?
C15 N7 C11 120.3(3) . . ?
N1 C1 Pd1 177.4(3) . . ?
O1 N6 C6 118.6(3) . . ?
O1 N6 C10 119.2(3) . . ?
C6 N6 C10 122.1(3) . . ?
C1 N1 Eu1 177.9(3) . . ?
H1A O1S H1B 104(2) . . ?
N7 C11 C12 119.5(3) . . ?
N7 C11 C10 119.2(3) . . ?
C12 C11 C10 121.3(3) . . ?
N8 C16 C17 119.6(3) . . ?
N8 C16 C15 119.7(3) . . ?
C17 C16 C15 120.5(3) . . ?
N7 C15 C14 120.2(3) . . ?
N7 C15 C16 118.5(3) . . ?
C14 C15 C16 121.2(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 120(2) . . ?
C15 C14 H14 120(2) . . ?
N8 C20 C19 120.0(3) . . ?
N8 C20 H20 117(2) . . ?
C19 C20 H20 123(2) . . ?
N6 C10 C9 118.9(3) . . ?
N6 C10 C11 117.9(3) . . ?
C9 C10 C11 122.9(3) . . ?
N4 C4 Pd2 177.1(3) . . ?
N5 C5 Pd2 177.5(4) . . ?
N9 C21 Pd1 178.7(4) . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119(2) . . ?
C13 C12 H12 121(2) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 118(2) . . ?
C12 C13 H13 123(2) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
N6 C6 C7 119.6(3) . . ?
N6 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N2 C2 Pd2 176.5(4) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N3 C3 Pd2 179.7(5) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu12Tb08Pt30
_database_code_depnum_ccdc_archive 'CCDC 2152980'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-08-06T14:40:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu1.20 N18 O22 Pt3 Tb0.80'
_chemical_formula_sum            'C42 H54 Eu1.20 N18 O22 Pt3 Tb0.80'
_chemical_formula_weight         2057.79

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4393(14)
_cell_length_b                   22.166(3)
_cell_length_c                   12.8011(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.162(2)
_cell_angle_gamma                90
_cell_volume                     3117.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14107
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.045
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1939

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_number            14107
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5516
_reflns_number_gt                4057
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+7.9139P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5516
_refine_ls_number_parameters     457
_refine_ls_number_restraints     87
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.191

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

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
Pt1 Pt 1 0.5 1 0.01276(10) Uani 1 2 d S . P . .
Pt2 Pt 0.43636(3) 0.30674(2) 0.92879(3) 0.02253(9) Uani 1 1 d . . . . .
Eu1 Eu 0.83264(3) 0.50059(2) 0.54505(3) 0.01121(9) Uani 0.6 1 d . . P . .
Tb1 Tb 0.83264(3) 0.50059(2) 0.54505(3) 0.01121(9) Uani 0.4 1 d . . P . .
O3 O 0.9301(4) 0.4993(2) 0.3970(4) 0.0130(11) Uani 1 1 d . . . . .
O2 O 0.7353(4) 0.5745(2) 0.4048(4) 0.0123(12) Uani 1 1 d . U . . .
O1 O 0.9180(4) 0.6011(2) 0.5817(4) 0.0129(12) Uani 1 1 d . . . . .
O6 O 0.9068(5) 0.3998(2) 0.5345(4) 0.0138(12) Uani 1 1 d D U . . .
O5 O 0.6748(5) 0.4536(3) 0.4077(5) 0.0180(13) Uani 1 1 d D . . . .
O7 O 0.7254(5) 0.4256(3) 0.6284(5) 0.0179(13) Uani 1 1 d D . . . .
O4 O 0.6710(5) 0.5523(3) 0.5901(5) 0.0169(13) Uani 1 1 d D . . . .
O4S O 0.5440(5) 0.5114(2) 0.7269(4) 0.0167(13) Uani 1 1 d D . . . .
O2S O 0.5536(5) 0.2674(3) 0.4970(5) 0.0217(14) Uani 1 1 d D . . . .
O3S O 0.4947(5) 0.3769(2) 0.5578(5) 0.0196(13) Uani 1 1 d D . . . .
N8 N 0.8577(5) 0.4872(3) 0.2955(5) 0.0122(15) Uani 1 1 d . . . . .
N7 N 0.7958(5) 0.6130(3) 0.3600(5) 0.0137(15) Uani 1 1 d . U . . .
C1 C 0.9382(7) 0.5000(4) 0.8390(6) 0.0163(17) Uani 1 1 d . U . . .
N6 N 0.8501(5) 0.6481(3) 0.5941(5) 0.0126(15) Uani 1 1 d . . . . .
N1 N 0.9050(5) 0.5009(3) 0.7464(5) 0.0165(14) Uani 1 1 d . U . . .
O1S O 0.5887(6) 0.3446(3) 0.3311(5) 0.0346(17) Uani 1 1 d D . . . .
C11 C 0.8211(7) 0.6703(3) 0.4033(6) 0.0113(17) Uani 1 1 d . . . . .
C16 C 0.8042(7) 0.5337(4) 0.2307(6) 0.0136(17) Uani 1 1 d . U . . .
C15 C 0.8286(7) 0.5965(4) 0.2695(6) 0.0136(17) Uani 1 1 d . U . . .
C14 C 0.8750(7) 0.6385(4) 0.2141(7) 0.0173(18) Uani 1 1 d . U . . .
N9 N 0.9963(7) 0.3586(3) 1.0055(6) 0.0283(18) Uani 1 1 d . . . . .
N4 N 0.3988(7) 0.2132(3) 0.7378(7) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.8427(7) 0.4298(4) 0.2598(7) 0.0153(18) Uani 1 1 d . . . . .
C10 C 0.7970(7) 0.6847(4) 0.5072(6) 0.0145(18) Uani 1 1 d . . . . .
C4 C 0.4141(8) 0.2475(4) 0.8085(7) 0.025(2) Uani 1 1 d . U . . .
C5 C 0.3571(7) 0.2522(4) 1.0094(7) 0.022(2) Uani 1 1 d . U . . .
C21 C 0.9948(8) 0.4101(4) 1.0037(7) 0.0168(17) Uani 1 1 d . . . . .
C12 C 0.8660(7) 0.7121(4) 0.3460(7) 0.0176(19) Uani 1 1 d . . . . .
C13 C 0.8949(7) 0.6972(4) 0.2497(7) 0.0204(19) Uani 1 1 d . . . . .
C19 C 0.7726(7) 0.4171(4) 0.1555(7) 0.0198(19) Uani 1 1 d . . . . .
H19 H 0.761683 0.37648 0.131001 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7328(7) 0.5217(4) 0.1264(7) 0.021(2) Uani 1 1 d . U . . .
H17 H 0.693387 0.553984 0.081517 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8391(7) 0.6603(4) 0.6959(6) 0.020(2) Uani 1 1 d . . . . .
H6 H 0.875739 0.634579 0.755271 0.024 Uiso 1 1 calc R U . . .
N5 N 0.3116(6) 0.2195(3) 1.0575(7) 0.0305(19) Uani 1 1 d . U . . .
N2 N 0.4516(7) 0.3999(3) 1.1183(6) 0.0304(19) Uani 1 1 d . . . . .
C7 C 0.7742(7) 0.7106(4) 0.7111(7) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.764607 0.718509 0.781203 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7181(7) 0.4636(4) 0.0868(7) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.671699 0.45559 0.014183 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4501(8) 0.3657(4) 1.0491(7) 0.025(2) Uani 1 1 d . U . . .
N3 N 0.5725(9) 0.3937(4) 0.8078(7) 0.048(2) Uani 1 1 d . U . . .
C8 C 0.7234(8) 0.7490(4) 0.6273(7) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.681375 0.784185 0.639314 0.03 Uiso 1 1 calc R U . . .
C3 C 0.5204(9) 0.3626(4) 0.8517(7) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.7342(7) 0.7359(4) 0.5240(7) 0.0184(19) Uani 1 1 d . . . . .
H9 H 0.698575 0.761964 0.464854 0.022 Uiso 1 1 calc R U . . .
H1A H 0.564(6) 0.314(2) 0.364(5) 0.022 Uiso 1 1 d D U . . .
H1B H 0.522(4) 0.356(3) 0.279(5) 0.022 Uiso 1 1 d D U . . .
H5B H 0.608(4) 0.472(3) 0.368(6) 0.022 Uiso 1 1 d D U . . .
H20 H 0.880(7) 0.399(4) 0.303(6) 0.022 Uiso 1 1 d . U . . .
H7B H 0.748(8) 0.425(4) 0.690(7) 0.022 Uiso 1 1 d . U . . .
H2A H 0.534(5) 0.2296(16) 0.509(6) 0.022 Uiso 1 1 d D U . . .
H3A H 0.510(7) 0.3384(14) 0.548(5) 0.022 Uiso 1 1 d D U . . .
H2B H 0.635(2) 0.267(3) 0.523(6) 0.022 Uiso 1 1 d D U . . .
H7A H 0.655(4) 0.406(3) 0.601(6) 0.022 Uiso 1 1 d D U . . .
H3B H 0.472(7) 0.378(3) 0.618(4) 0.022 Uiso 1 1 d D U . . .
H6B H 0.968(5) 0.394(3) 0.505(6) 0.022 Uiso 1 1 d D U . . .
H6A H 0.888(6) 0.3624(15) 0.550(6) 0.022 Uiso 1 1 d D U . . .
H4D H 0.631(6) 0.540(3) 0.637(5) 0.022 Uiso 1 1 d D U . . .
H4C H 0.617(5) 0.577(3) 0.546(5) 0.022 Uiso 1 1 d D U . . .
H4A H 0.539(7) 0.532(3) 0.785(4) 0.022 Uiso 1 1 d D U . . .
H12 H 0.883(7) 0.751(3) 0.367(6) 0.01(2) Uiso 1 1 d . . . . .
H14 H 0.898(6) 0.625(3) 0.153(6) 0.009 Uiso 1 1 d . U . . .
H13 H 0.921(6) 0.728(3) 0.212(6) 0.009 Uiso 1 1 d . U . . .
H5C H 0.669(9) 0.4123(14) 0.391(9) 0.11(5) Uiso 1 1 d D . . . .
H4F H 0.556(9) 0.4739(16) 0.760(6) 0.05(3) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.984(8) 3_767 ?
Pt1 C1 1.984(8) . ?
Pt1 C21 1.995(8) . ?
Pt1 C21 1.995(8) 3_767 ?
Pt2 C5 1.967(10) . ?
Pt2 C4 1.986(9) . ?
Pt2 C3 1.990(10) . ?
Pt2 C2 1.992(9) . ?
Eu1 O4 2.379(5) . ?
Eu1 O5 2.382(5) . ?
Eu1 O6 2.407(5) . ?
Eu1 O1 2.426(5) . ?
Eu1 O3 2.452(5) . ?
Eu1 O2 2.456(5) . ?
Eu1 N1 2.478(6) . ?
Eu1 O7 2.478(6) . ?
Eu1 O3 2.607(5) 3_766 ?
Eu1 Eu1 4.2955(8) 3_766 ?
O3 N8 1.359(7) . ?
O2 N7 1.326(8) . ?
O1 N6 1.335(8) . ?
O6 H6B 0.89(2) . ?
O6 H6A 0.89(2) . ?
O5 H5B 0.89(2) . ?
O5 H5C 0.94(2) . ?
O7 H7B 0.76(8) . ?
O7 H7A 0.90(2) . ?
O4 H4D 0.89(2) . ?
O4 H4C 0.90(2) . ?
O4S H4A 0.89(2) . ?
O4S H4F 0.93(2) . ?
O2S H2A 0.90(2) . ?
O2S H2B 0.90(2) . ?
O3S H3A 0.89(2) . ?
O3S H3B 0.88(2) . ?
N8 C20 1.346(10) . ?
N8 C16 1.356(9) . ?
N7 C15 1.364(9) . ?
N7 C11 1.385(10) . ?
C1 N1 1.140(9) . ?
N6 C6 1.370(10) . ?
N6 C10 1.373(10) . ?
O1S H1A 0.89(2) . ?
O1S H1B 0.89(2) . ?
C11 C12 1.367(11) . ?
C11 C10 1.466(11) . ?
C16 C17 1.383(11) . ?
C16 C15 1.479(11) . ?
C15 C14 1.364(11) . ?
C14 C13 1.375(12) . ?
C14 H14 0.94(7) . ?
N9 C21 1.142(10) . ?
N4 C4 1.157(11) . ?
C20 C19 1.381(11) . ?
C20 H20 0.91(8) . ?
C10 C9 1.392(11) . ?
C5 N5 1.163(11) . ?
C12 C13 1.401(12) . ?
C12 H12 0.91(7) . ?
C13 H13 0.93(8) . ?
C19 C18 1.385(11) . ?
C19 H19 0.95 . ?
C17 C18 1.377(12) . ?
C17 H17 0.95 . ?
C6 C7 1.382(11) . ?
C6 H6 0.95 . ?
N2 C2 1.163(11) . ?
C7 C8 1.367(12) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.153(12) . ?
C8 C9 1.392(11) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180 3_767 . ?
C1 Pt1 C21 88.8(3) 3_767 . ?
C1 Pt1 C21 91.2(3) . . ?
C1 Pt1 C21 91.2(3) 3_767 3_767 ?
C1 Pt1 C21 88.8(3) . 3_767 ?
C21 Pt1 C21 180 . 3_767 ?
C5 Pt2 C4 91.3(4) . . ?
C5 Pt2 C3 178.2(4) . . ?
C4 Pt2 C3 90.1(4) . . ?
C5 Pt2 C2 86.9(3) . . ?
C4 Pt2 C2 177.2(4) . . ?
C3 Pt2 C2 91.7(4) . . ?
O4 Eu1 O5 84.8(2) . . ?
O4 Eu1 O6 140.38(19) . . ?
O5 Eu1 O6 76.04(19) . . ?
O4 Eu1 O1 78.99(18) . . ?
O5 Eu1 O1 136.59(18) . . ?
O6 Eu1 O1 137.28(17) . . ?
O4 Eu1 O3 138.12(18) . . ?
O5 Eu1 O3 80.70(18) . . ?
O6 Eu1 O3 72.69(18) . . ?
O1 Eu1 O3 85.14(17) . . ?
O4 Eu1 O2 68.37(18) . . ?
O5 Eu1 O2 69.88(19) . . ?
O6 Eu1 O2 132.30(18) . . ?
O1 Eu1 O2 66.71(17) . . ?
O3 Eu1 O2 69.75(16) . . ?
O4 Eu1 N1 78.7(2) . . ?
O5 Eu1 N1 137.3(2) . . ?
O6 Eu1 N1 92.3(2) . . ?
O1 Eu1 N1 78.2(2) . . ?
O3 Eu1 N1 135.39(18) . . ?
O2 Eu1 N1 135.3(2) . . ?
O4 Eu1 O7 72.96(19) . . ?
O5 Eu1 O7 70.10(19) . . ?
O6 Eu1 O7 68.01(19) . . ?
O1 Eu1 O7 138.96(18) . . ?
O3 Eu1 O7 135.33(19) . . ?
O2 Eu1 O7 125.76(17) . . ?
N1 Eu1 O7 67.4(2) . . ?
O4 Eu1 O3 138.48(18) . 3_766 ?
O5 Eu1 O3 136.54(18) . 3_766 ?
O6 Eu1 O3 70.24(17) . 3_766 ?
O1 Eu1 O3 67.23(17) . 3_766 ?
O3 Eu1 O3 63.80(17) . 3_766 ?
O2 Eu1 O3 115.55(16) . 3_766 ?
N1 Eu1 O3 71.59(17) . 3_766 ?
O7 Eu1 O3 118.65(17) . 3_766 ?
O4 Eu1 Eu1 151.57(14) . 3_766 ?
O5 Eu1 Eu1 110.39(15) . 3_766 ?
O6 Eu1 Eu1 67.97(13) . 3_766 ?
O1 Eu1 Eu1 73.54(12) . 3_766 ?
O3 Eu1 Eu1 33.00(11) . 3_766 ?
O2 Eu1 Eu1 93.68(12) . 3_766 ?
N1 Eu1 Eu1 102.40(14) . 3_766 ?
O7 Eu1 Eu1 134.18(14) . 3_766 ?
O3 Eu1 Eu1 30.80(10) 3_766 3_766 ?
N8 O3 Eu1 117.0(4) . . ?
N8 O3 Eu1 125.5(4) . 3_766 ?
Eu1 O3 Eu1 116.20(17) . 3_766 ?
N7 O2 Eu1 124.1(4) . . ?
N6 O1 Eu1 121.6(4) . . ?
Eu1 O6 H6B 119(4) . . ?
Eu1 O6 H6A 137(4) . . ?
H6B O6 H6A 103(3) . . ?
Eu1 O5 H5B 124(5) . . ?
Eu1 O5 H5C 126(5) . . ?
H5B O5 H5C 110(3) . . ?
Eu1 O7 H7B 113(7) . . ?
Eu1 O7 H7A 131(5) . . ?
H7B O7 H7A 114(9) . . ?
Eu1 O4 H4D 126(4) . . ?
Eu1 O4 H4C 126(4) . . ?
H4D O4 H4C 103(3) . . ?
H4A O4S H4F 97(3) . . ?
H2A O2S H2B 103(3) . . ?
H3A O3S H3B 105(3) . . ?
C20 N8 C16 121.1(7) . . ?
C20 N8 O3 119.8(6) . . ?
C16 N8 O3 119.1(6) . . ?
O2 N7 C15 119.7(6) . . ?
O2 N7 C11 119.6(6) . . ?
C15 N7 C11 120.7(7) . . ?
N1 C1 Pt1 178.3(7) . . ?
O1 N6 C6 118.5(6) . . ?
O1 N6 C10 120.3(6) . . ?
C6 N6 C10 121.1(7) . . ?
C1 N1 Eu1 178.8(7) . . ?
H1A O1S H1B 104(3) . . ?
C12 C11 N7 118.3(7) . . ?
C12 C11 C10 122.3(7) . . ?
N7 C11 C10 119.4(7) . . ?
N8 C16 C17 119.3(7) . . ?
N8 C16 C15 119.9(7) . . ?
C17 C16 C15 120.7(7) . . ?
N7 C15 C14 119.8(7) . . ?
N7 C15 C16 117.8(7) . . ?
C14 C15 C16 122.2(7) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 117(5) . . ?
C13 C14 H14 121(5) . . ?
N8 C20 C19 120.4(8) . . ?
N8 C20 H20 121(5) . . ?
C19 C20 H20 119(5) . . ?
N6 C10 C9 119.1(7) . . ?
N6 C10 C11 117.0(7) . . ?
C9 C10 C11 123.5(7) . . ?
N4 C4 Pt2 178.7(8) . . ?
N5 C5 Pt2 179.1(8) . . ?
N9 C21 Pt1 177.4(9) . . ?
C11 C12 C13 121.9(8) . . ?
C11 C12 H12 125(5) . . ?
C13 C12 H12 113(5) . . ?
C14 C13 C12 117.2(8) . . ?
C14 C13 H13 125(5) . . ?
C12 C13 H13 118(5) . . ?
C20 C19 C18 119.9(8) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N6 C6 C7 119.2(8) . . ?
N6 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 121.3(8) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C17 C18 C19 118.3(8) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N2 C2 Pt2 176.5(8) . . ?
C7 C8 C9 118.9(8) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N3 C3 Pt2 177.7(9) . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 N4 0.95 2.66 3.269(11) 122.2 4_665 yes
C9 H9 N4 0.95 2.58 3.462(12) 154.2 3_666 yes
O1S H1B N2 0.89(2) 2.22(4) 3.002(10) 145(6) 1_554 yes
O5 H5B O4S 0.89(2) 1.86(3) 2.727(8) 163(7) 3_666 yes
C20 H20 O1 0.91(8) 2.37(8) 2.999(9) 126(7) 3_766 yes
C20 H20 N4 0.91(8) 2.64(8) 3.263(11) 126(6) 4_665 yes
O2S H2A N9 0.90(2) 2.00(3) 2.878(9) 167(8) 4_565 yes
O3S H3A O2S 0.89(2) 1.83(2) 2.691(8) 164(6) . yes
O2S H2B N5 0.90(2) 1.97(2) 2.850(9) 168(6) 4_665 yes
O7 H7A O3S 0.90(2) 1.87(3) 2.759(8) 169(7) . yes
O3S H3B O2 0.88(2) 2.54(7) 3.003(8) 114(6) 3_666 yes
O3S H3B N3 0.88(2) 2.41(6) 3.097(10) 136(7) . yes
O6 H6B O1 0.89(2) 1.94(2) 2.809(7) 165(6) 3_766 yes
O6 H6A N5 0.89(2) 2.03(3) 2.906(9) 168(7) 4_665 yes
O4 H4D O4S 0.89(2) 1.83(2) 2.722(7) 176(8) . yes
O4 H4C O3S 0.90(2) 1.87(2) 2.764(8) 174(8) 3_666 yes
O4S H4A N2 0.89(2) 1.94(3) 2.781(9) 159(7) 3_667 yes
C14 H14 N9 0.94(7) 2.66(7) 3.519(12) 152(6) 3_766 yes
O5 H5C O1S 0.94(2) 1.82(5) 2.688(8) 154(8) . yes
O4S H4F N3 0.93(2) 1.87(2) 2.794(10) 172(7) . yes



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu12Tb08Pd30
_database_code_depnum_ccdc_archive 'CCDC 2152977'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-07-21T17:37:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu1.20 N18 O22 Pd3 Tb0.80'
_chemical_formula_sum            'C42 H54 Eu1.20 N18 O22 Pd3 Tb0.80'
_chemical_formula_weight         1791.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4179(12)
_cell_length_b                   22.231(2)
_cell_length_c                   12.7888(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.892(2)
_cell_angle_gamma                90
_cell_volume                     3106.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20621
_cell_measurement_theta_min      2.614
_cell_measurement_theta_max      27.101
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1747

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_number            20621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6820
_reflns_number_gt                4446
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+16.3120P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     458
_refine_ls_number_restraints     22
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.112
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.224

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT350_Eu12Tb08Pd30        
;
PROBLEM: Short C-H (X0.96,N1.08A) C13 - H13 . 0.72 Ang.
RESPONSE: This alert is related to the shorter than expected
C-H bond distance for the organic ligand found in the structure.
This shorter distance is due to the noticeable uncertainty in 
finding the precise position of the indicated H-atom whose position
was found from the electron density map. The important role in the appearence 
of this problem is a noticeable structural disorder 
in this part of the structure that affected the precision for the
determination of the H-atom position.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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
Pd1 Pd 1 0.5 1 0.01652(17) Uani 1 2 d S . P . .
Pd2 Pd 0.43283(6) 0.30553(3) 0.93327(5) 0.02748(17) Uani 1 1 d . . . . .
Eu1 Eu 0.83265(3) 0.50019(2) 0.54358(3) 0.01494(11) Uani 0.6 1 d . . P . .
Tb1 Tb 0.83265(3) 0.50019(2) 0.54358(3) 0.01494(11) Uani 0.4 1 d . . P . .
O3 O 0.9289(4) 0.4992(2) 0.3962(4) 0.0150(10) Uani 1 1 d . . . . .
O2 O 0.7346(4) 0.5732(2) 0.4026(4) 0.0166(11) Uani 1 1 d . . . . .
O1 O 0.9160(4) 0.6006(2) 0.5791(4) 0.0175(11) Uani 1 1 d . . . . .
O6 O 0.9095(5) 0.4002(2) 0.5360(5) 0.0214(12) Uani 1 1 d D . . . .
O5 O 0.6746(5) 0.4529(2) 0.4062(4) 0.0194(11) Uani 1 1 d D . . . .
O7 O 0.7276(5) 0.4255(3) 0.6273(5) 0.0246(13) Uani 1 1 d D . . . .
O4 O 0.6687(5) 0.5507(2) 0.5853(4) 0.0194(11) Uani 1 1 d D . . . .
O4S O 0.5458(5) 0.5110(2) 0.7255(4) 0.0211(12) Uani 1 1 d D . . . .
O2S O 0.5563(5) 0.2663(3) 0.4999(5) 0.0260(13) Uani 1 1 d D . . . .
O3S O 0.4967(5) 0.3762(3) 0.5610(5) 0.0255(13) Uani 1 1 d D . . . .
N8 N 0.8562(6) 0.4864(3) 0.2949(5) 0.0180(14) Uani 1 1 d . . . . .
N7 N 0.7928(5) 0.6115(3) 0.3580(5) 0.0127(12) Uani 1 1 d . . . . .
C1 C 0.9384(6) 0.4998(4) 0.8388(6) 0.0179(15) Uani 1 1 d . . . . .
N6 N 0.8490(5) 0.6472(3) 0.5925(5) 0.0180(13) Uani 1 1 d . . . . .
N1 N 0.9075(5) 0.5014(3) 0.7453(5) 0.0207(13) Uani 1 1 d . . . . .
O1S O 0.5883(6) 0.3429(3) 0.3322(5) 0.0384(16) Uani 1 1 d D . . . .
C11 C 0.8180(7) 0.6682(4) 0.3998(6) 0.0226(17) Uani 1 1 d . . . . .
C16 C 0.8000(6) 0.5322(4) 0.2281(6) 0.0175(16) Uani 1 1 d . . . . .
C15 C 0.8250(7) 0.5950(4) 0.2677(6) 0.0177(16) Uani 1 1 d . . . . .
C14 C 0.8706(8) 0.6372(4) 0.2117(7) 0.0244(18) Uani 1 1 d . . . . .
N9 N 0.9982(7) 0.3590(3) 1.0060(6) 0.0323(17) Uani 1 1 d . . . . .
N4 N 0.3999(7) 0.2122(3) 0.7429(6) 0.0330(18) Uani 1 1 d . . . . .
C20 C 0.8423(7) 0.4300(4) 0.2599(6) 0.0198(17) Uani 1 1 d . . . . .
C10 C 0.7956(6) 0.6829(3) 0.5054(6) 0.0174(16) Uani 1 1 d . . . . .
C4 C 0.4153(8) 0.2451(4) 0.8140(8) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.3572(7) 0.2494(4) 1.0152(8) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.9976(7) 0.4095(3) 1.0033(7) 0.0211(16) Uani 1 1 d . . . . .
C12 C 0.8627(8) 0.7108(4) 0.3437(7) 0.0243(18) Uani 1 1 d . . . . .
C13 C 0.8872(7) 0.6949(4) 0.2465(7) 0.0248(18) Uani 1 1 d . . . . .
C19 C 0.7711(7) 0.4163(4) 0.1549(6) 0.0233(17) Uani 1 1 d . . . . .
H19 H 0.761606 0.375662 0.131078 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7306(8) 0.5195(4) 0.1245(6) 0.0257(19) Uani 1 1 d . . . . .
H17 H 0.692319 0.551554 0.077823 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8377(7) 0.6599(4) 0.6921(6) 0.0209(17) Uani 1 1 d . . . . .
H6 H 0.875493 0.634674 0.752424 0.025 Uiso 1 1 calc R U . . .
N5 N 0.3151(7) 0.2179(4) 1.0666(7) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.4448(7) 0.3990(4) 1.1200(6) 0.0355(18) Uani 1 1 d . . . . .
C7 C 0.7717(7) 0.7092(4) 0.7068(7) 0.0277(19) Uani 1 1 d . . . . .
H7 H 0.760833 0.716802 0.776498 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7145(7) 0.4615(4) 0.0856(7) 0.0227(18) Uani 1 1 d . . . . .
H18 H 0.665902 0.453034 0.013177 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4438(8) 0.3654(4) 1.0515(7) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.5542(11) 0.3940(4) 0.8057(7) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.7215(8) 0.7475(4) 0.6215(7) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.679723 0.782835 0.632638 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5100(11) 0.3611(5) 0.8528(7) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.7323(7) 0.7341(4) 0.5195(7) 0.0255(19) Uani 1 1 d . . . . .
H9 H 0.696694 0.759782 0.459194 0.031 Uiso 1 1 calc R U . . .
H1A H 0.547(6) 0.320(3) 0.367(6) 0.031 Uiso 1 1 d D U . . .
H1B H 0.531(5) 0.358(3) 0.276(5) 0.031 Uiso 1 1 d D U . . .
H5B H 0.613(5) 0.475(2) 0.364(6) 0.031 Uiso 1 1 d D U . . .
H20 H 0.882(8) 0.404(4) 0.305(7) 0.031 Uiso 1 1 d . U . . .
H7B H 0.750(9) 0.424(5) 0.681(8) 0.031 Uiso 1 1 d . U . . .
H2A H 0.539(6) 0.2276(15) 0.510(6) 0.031 Uiso 1 1 d D U . . .
H3A H 0.500(8) 0.3372(13) 0.546(6) 0.031 Uiso 1 1 d D U . . .
H2B H 0.634(3) 0.270(3) 0.543(6) 0.031 Uiso 1 1 d D U . . .
H7A H 0.651(3) 0.412(4) 0.601(7) 0.031 Uiso 1 1 d D U . . .
H3B H 0.483(8) 0.377(3) 0.626(4) 0.031 Uiso 1 1 d D U . . .
H6B H 0.977(5) 0.390(3) 0.517(7) 0.031 Uiso 1 1 d D U . . .
H6A H 0.886(7) 0.3641(18) 0.556(7) 0.031 Uiso 1 1 d D U . . .
H4D H 0.642(7) 0.545(3) 0.643(4) 0.031 Uiso 1 1 d D U . . .
H4C H 0.621(6) 0.580(3) 0.548(5) 0.031 Uiso 1 1 d D U . . .
H4A H 0.552(8) 0.537(3) 0.781(5) 0.031 Uiso 1 1 d D U . . .
H12 H 0.873(8) 0.748(4) 0.362(7) 0.03(2) Uiso 1 1 d . . . . .
H14 H 0.883(7) 0.628(3) 0.156(6) 0.005(19) Uiso 1 1 d . . . . .
H13 H 0.916(8) 0.716(4) 0.219(7) 0.02(3) Uiso 1 1 d . . . . .
H5C H 0.658(6) 0.4122(11) 0.389(6) 0.024 Uiso 1 1 d D U . . .
H4F H 0.562(14) 0.477(2) 0.770(6) 0.11(6) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 C1 1.975(7) . ?
Pd1 C1 1.975(7) 3_767 ?
Pd1 C21 2.013(8) . ?
Pd1 C21 2.013(8) 3_767 ?
Pd2 C3 1.973(12) . ?
Pd2 C5 1.981(10) . ?
Pd2 C2 1.990(10) . ?
Pd2 C4 1.999(10) . ?
Eu1 O5 2.368(5) . ?
Eu1 O4 2.372(5) . ?
Eu1 O6 2.402(5) . ?
Eu1 O1 2.417(5) . ?
Eu1 O3 2.442(5) . ?
Eu1 O2 2.442(5) . ?
Eu1 O7 2.467(6) . ?
Eu1 N1 2.471(6) . ?
Eu1 O3 2.606(5) 3_766 ?
Eu1 Eu1 4.2805(8) 3_766 ?
Eu1 H7B 2.80(10) . ?
O3 N8 1.350(8) . ?
O2 N7 1.309(7) . ?
O1 N6 1.328(7) . ?
O6 H6B 0.90(2) . ?
O6 H6A 0.91(2) . ?
O5 H5B 0.90(2) . ?
O5 H5C 0.94(2) . ?
O7 H7B 0.66(9) . ?
O7 H7A 0.90(2) . ?
O4 H4D 0.89(2) . ?
O4 H4C 0.90(2) . ?
O4S H4A 0.90(2) . ?
O4S H4F 0.94(2) . ?
O2S H2A 0.90(2) . ?
O2S H2B 0.90(2) . ?
O3S H3A 0.89(2) . ?
O3S H3B 0.89(2) . ?
N8 C20 1.324(10) . ?
N8 C16 1.364(10) . ?
N7 C15 1.360(9) . ?
N7 C11 1.367(10) . ?
C1 N1 1.145(9) . ?
N6 C6 1.347(9) . ?
N6 C10 1.359(10) . ?
O1S H1A 0.89(2) . ?
O1S H1B 0.89(2) . ?
C11 C12 1.372(11) . ?
C11 C10 1.482(11) . ?
C16 C17 1.362(11) . ?
C16 C15 1.485(11) . ?
C15 C14 1.371(11) . ?
C14 C13 1.353(13) . ?
C14 H14 0.79(7) . ?
N9 C21 1.122(10) . ?
N4 C4 1.139(11) . ?
C20 C19 1.386(11) . ?
C20 H20 0.84(9) . ?
C10 C9 1.389(10) . ?
C5 N5 1.157(12) . ?
C12 C13 1.397(12) . ?
C12 H12 0.85(9) . ?
C13 H13 0.72(9) . ?
C19 C18 1.371(11) . ?
C19 H19 0.95 . ?
C17 C18 1.375(12) . ?
C17 H17 0.95 . ?
C6 C7 1.373(11) . ?
C6 H6 0.95 . ?
N2 C2 1.149(11) . ?
C7 C8 1.371(12) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.151(14) . ?
C8 C9 1.379(12) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pd1 C1 180.0(4) . 3_767 ?
C1 Pd1 C21 90.9(3) . . ?
C1 Pd1 C21 89.1(3) 3_767 . ?
C1 Pd1 C21 89.1(3) . 3_767 ?
C1 Pd1 C21 90.9(3) 3_767 3_767 ?
C21 Pd1 C21 180.0(5) . 3_767 ?
C3 Pd2 C5 179.4(4) . . ?
C3 Pd2 C2 92.2(4) . . ?
C5 Pd2 C2 87.7(4) . . ?
C3 Pd2 C4 89.1(4) . . ?
C5 Pd2 C4 91.0(4) . . ?
C2 Pd2 C4 177.9(4) . . ?
O5 Eu1 O4 84.05(19) . . ?
O5 Eu1 O6 76.55(19) . . ?
O4 Eu1 O6 140.21(18) . . ?
O5 Eu1 O1 136.29(18) . . ?
O4 Eu1 O1 79.26(17) . . ?
O6 Eu1 O1 137.21(17) . . ?
O5 Eu1 O3 80.77(17) . . ?
O4 Eu1 O3 137.64(17) . . ?
O6 Eu1 O3 73.09(18) . . ?
O1 Eu1 O3 84.99(17) . . ?
O5 Eu1 O2 70.11(18) . . ?
O4 Eu1 O2 68.22(17) . . ?
O6 Eu1 O2 132.80(18) . . ?
O1 Eu1 O2 66.19(17) . . ?
O3 Eu1 O2 69.43(16) . . ?
O5 Eu1 O7 70.23(19) . . ?
O4 Eu1 O7 72.9(2) . . ?
O6 Eu1 O7 67.9(2) . . ?
O1 Eu1 O7 138.95(19) . . ?
O3 Eu1 O7 135.51(19) . . ?
O2 Eu1 O7 126.22(18) . . ?
O5 Eu1 N1 137.5(2) . . ?
O4 Eu1 N1 79.41(19) . . ?
O6 Eu1 N1 91.9(2) . . ?
O1 Eu1 N1 78.22(19) . . ?
O3 Eu1 N1 135.18(18) . . ?
O2 Eu1 N1 135.1(2) . . ?
O7 Eu1 N1 67.6(2) . . ?
O5 Eu1 O3 136.65(17) . 3_766 ?
O4 Eu1 O3 139.11(17) . 3_766 ?
O6 Eu1 O3 69.78(17) . 3_766 ?
O1 Eu1 O3 67.61(16) . 3_766 ?
O3 Eu1 O3 64.05(17) . 3_766 ?
O2 Eu1 O3 115.49(16) . 3_766 ?
O7 Eu1 O3 118.26(17) . 3_766 ?
N1 Eu1 O3 71.14(17) . 3_766 ?
O5 Eu1 Eu1 110.56(13) . 3_766 ?
O4 Eu1 Eu1 151.85(13) . 3_766 ?
O6 Eu1 Eu1 67.89(13) . 3_766 ?
O1 Eu1 Eu1 73.64(11) . 3_766 ?
O3 Eu1 Eu1 33.19(11) . 3_766 ?
O2 Eu1 Eu1 93.53(11) . 3_766 ?
O7 Eu1 Eu1 134.04(15) . 3_766 ?
N1 Eu1 Eu1 102.00(14) . 3_766 ?
O3 Eu1 Eu1 30.86(10) 3_766 3_766 ?
O5 Eu1 H7B 83(2) . . ?
O4 Eu1 H7B 73(2) . . ?
O6 Eu1 H7B 70(2) . . ?
O1 Eu1 H7B 129(2) . . ?
O3 Eu1 H7B 142(2) . . ?
O2 Eu1 H7B 135(2) . . ?
O7 Eu1 H7B 12(2) . . ?
N1 Eu1 H7B 55(2) . . ?
O3 Eu1 H7B 109(2) 3_766 . ?
Eu1 Eu1 H7B 131(2) 3_766 . ?
N8 O3 Eu1 117.0(4) . . ?
N8 O3 Eu1 125.6(4) . 3_766 ?
Eu1 O3 Eu1 115.96(17) . 3_766 ?
N7 O2 Eu1 124.9(4) . . ?
N6 O1 Eu1 122.3(4) . . ?
Eu1 O6 H6B 127(5) . . ?
Eu1 O6 H6A 132(5) . . ?
H6B O6 H6A 101(3) . . ?
Eu1 O5 H5B 120(4) . . ?
Eu1 O5 H5C 131(4) . . ?
H5B O5 H5C 109(3) . . ?
Eu1 O7 H7B 114(9) . . ?
Eu1 O7 H7A 128(6) . . ?
H7B O7 H7A 115(10) . . ?
Eu1 O4 H4D 127(4) . . ?
Eu1 O4 H4C 129(4) . . ?
H4D O4 H4C 104(3) . . ?
H4A O4S H4F 95(3) . . ?
H2A O2S H2B 102(3) . . ?
H3A O3S H3B 104(3) . . ?
C20 N8 O3 120.3(6) . . ?
C20 N8 C16 120.4(7) . . ?
O3 N8 C16 119.3(6) . . ?
O2 N7 C15 119.4(6) . . ?
O2 N7 C11 120.4(6) . . ?
C15 N7 C11 120.2(6) . . ?
N1 C1 Pd1 176.6(7) . . ?
O1 N6 C6 120.2(6) . . ?
O1 N6 C10 119.2(6) . . ?
C6 N6 C10 120.6(6) . . ?
C1 N1 Eu1 176.7(6) . . ?
H1A O1S H1B 104(3) . . ?
N7 C11 C12 120.0(8) . . ?
N7 C11 C10 119.2(7) . . ?
C12 C11 C10 120.9(8) . . ?
C17 C16 N8 119.4(7) . . ?
C17 C16 C15 121.7(7) . . ?
N8 C16 C15 118.7(7) . . ?
N7 C15 C14 119.7(7) . . ?
N7 C15 C16 118.0(6) . . ?
C14 C15 C16 122.1(7) . . ?
C13 C14 C15 121.1(8) . . ?
C13 C14 H14 121(5) . . ?
C15 C14 H14 118(5) . . ?
N8 C20 C19 121.0(8) . . ?
N8 C20 H20 115(6) . . ?
C19 C20 H20 124(6) . . ?
N6 C10 C9 120.0(7) . . ?
N6 C10 C11 117.6(6) . . ?
C9 C10 C11 122.2(7) . . ?
N4 C4 Pd2 176.4(8) . . ?
N5 C5 Pd2 177.4(8) . . ?
N9 C21 Pd1 178.9(9) . . ?
C11 C12 C13 119.5(9) . . ?
C11 C12 H12 124(6) . . ?
C13 C12 H12 116(6) . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120(7) . . ?
C12 C13 H13 120(7) . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
N6 C6 C7 120.3(7) . . ?
N6 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C19 C18 C17 117.7(7) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N2 C2 Pd2 176.8(9) . . ?
C7 C8 C9 119.1(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C3 Pd2 179.4(10) . . ?
C8 C9 C10 119.5(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu06Tb14Pt30
_database_code_depnum_ccdc_archive 'CCDC 2152981'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-07-14T18:11:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu0.60 N18 O22 Pt3 Tb1.40'
_chemical_formula_sum            'C42 H54 Eu0.60 N18 O22 Pt3 Tb1.40'
_chemical_formula_weight         2061.96

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.472(6)
_cell_length_b                   22.330(13)
_cell_length_c                   12.850(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.334(18)
_cell_angle_gamma                90
_cell_volume                     3159(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22378
_cell_measurement_theta_min      2.786
_cell_measurement_theta_max      26.253
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1942

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.04
_diffrn_reflns_number            22378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         26.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6355
_reflns_number_gt                5187
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+9.4502P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6355
_refine_ls_number_parameters     459
_refine_ls_number_restraints     34
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.161

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT420_Eu06Tb14Pt30        
;
PROBLEM: D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O7-H7B and analogous groups
is due to the probably not precisely determined position of the 
indicated H-atoms.This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for solvent moelcules, especially the non-coordinated water 
molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

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
Pt1 Pt 1 0.5 1 0.01110(7) Uani 1 2 d S . P . .
Pt2 Pt 0.43550(2) 0.30631(2) 0.92989(2) 0.02099(7) Uani 1 1 d . . . . .
Eu1 Eu 0.83257(2) 0.50054(2) 0.54471(2) 0.00960(6) Uani 0.3 1 d . . P . .
Tb1 Tb 0.83257(2) 0.50054(2) 0.54471(2) 0.00960(6) Uani 0.7 1 d . . P . .
O3 O 0.9292(3) 0.49914(16) 0.3967(3) 0.0125(7) Uani 1 1 d . . . . .
O2 O 0.7350(3) 0.57407(16) 0.4045(3) 0.0119(7) Uani 1 1 d . . . . .
O1 O 0.9173(3) 0.60099(16) 0.5812(3) 0.0129(8) Uani 1 1 d . . . . .
O6 O 0.9078(3) 0.40040(17) 0.5357(3) 0.0170(8) Uani 1 1 d D . . . .
O5 O 0.6748(3) 0.45374(18) 0.4079(3) 0.0158(8) Uani 1 1 d D . . . .
O7 O 0.7264(4) 0.42562(18) 0.6287(3) 0.0162(8) Uani 1 1 d D . . . .
O4 O 0.6710(3) 0.55179(17) 0.5897(3) 0.0165(8) Uani 1 1 d D . . . .
O4S O 0.5443(4) 0.51134(17) 0.7268(3) 0.0160(8) Uani 1 1 d D . . . .
O2S O 0.5537(4) 0.26660(17) 0.4977(4) 0.0220(9) Uani 1 1 d D . . . .
O3S O 0.4943(3) 0.37672(17) 0.5581(3) 0.0166(8) Uani 1 1 d D . . . .
N8 N 0.8572(4) 0.48709(19) 0.2952(3) 0.0107(9) Uani 1 1 d . . . . .
N7 N 0.7946(4) 0.6125(2) 0.3602(3) 0.0125(9) Uani 1 1 d . . . . .
C1 C 0.9383(5) 0.4996(2) 0.8394(4) 0.0124(10) Uani 1 1 d . . . . .
N6 N 0.8490(4) 0.6480(2) 0.5941(3) 0.0132(9) Uani 1 1 d . . . . .
N1 N 0.9059(4) 0.5013(2) 0.7461(4) 0.0167(10) Uani 1 1 d . . . . .
O1S O 0.5892(4) 0.3441(2) 0.3316(4) 0.0326(11) Uani 1 1 d D . . . .
C11 C 0.8201(5) 0.6690(2) 0.4016(4) 0.0131(11) Uani 1 1 d . . . . .
C16 C 0.8025(5) 0.5337(2) 0.2305(4) 0.0127(11) Uani 1 1 d . . . . .
C15 C 0.8274(5) 0.5959(2) 0.2687(4) 0.0134(11) Uani 1 1 d . . . . .
C14 C 0.8747(5) 0.6378(3) 0.2133(5) 0.0188(12) Uani 1 1 d . . . . .
N9 N 0.9957(5) 0.3585(2) 1.0054(4) 0.0255(11) Uani 1 1 d . . . . .
N4 N 0.3983(5) 0.2132(2) 0.7381(4) 0.0298(13) Uani 1 1 d . . . . .
C20 C 0.8418(5) 0.4299(3) 0.2589(5) 0.0149(11) Uani 1 1 d . . . . .
C10 C 0.7973(5) 0.6840(2) 0.5063(4) 0.0146(11) Uani 1 1 d . . . . .
C4 C 0.4142(5) 0.2466(3) 0.8091(5) 0.0246(14) Uani 1 1 d . . . . .
C5 C 0.3544(5) 0.2507(3) 1.0088(5) 0.0236(14) Uani 1 1 d . . . . .
C21 C 0.9966(5) 0.4099(2) 1.0036(4) 0.0146(11) Uani 1 1 d . . . . .
C12 C 0.8656(5) 0.7117(3) 0.3449(5) 0.0159(12) Uani 1 1 d . . . . .
C13 C 0.8921(5) 0.6966(3) 0.2494(5) 0.0197(12) Uani 1 1 d . . . . .
C19 C 0.7723(5) 0.4167(3) 0.1549(4) 0.0172(12) Uani 1 1 d . . . . .
H19 H 0.762838 0.376342 0.130488 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7326(5) 0.5212(3) 0.1246(4) 0.0169(12) Uani 1 1 d . . . . .
H17 H 0.695683 0.553159 0.078283 0.02 Uiso 1 1 calc R U . . .
C6 C 0.8383(5) 0.6598(3) 0.6939(4) 0.0161(12) Uani 1 1 d . . . . .
H6 H 0.873903 0.633605 0.752578 0.019 Uiso 1 1 calc R U . . .
N5 N 0.3132(5) 0.2190(3) 1.0599(5) 0.0326(14) Uani 1 1 d . . . . .
N2 N 0.4504(5) 0.3990(2) 1.1182(4) 0.0292(13) Uani 1 1 d . . . . .
C7 C 0.7751(5) 0.7101(3) 0.7108(5) 0.0202(13) Uani 1 1 d . . . . .
H7 H 0.766807 0.718348 0.780854 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7163(5) 0.4629(3) 0.0861(5) 0.0216(13) Uani 1 1 d . . . . .
H18 H 0.667948 0.454622 0.01441 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4486(6) 0.3656(3) 1.0501(5) 0.0237(14) Uani 1 1 d . . . . .
N3 N 0.5688(7) 0.3938(3) 0.8085(5) 0.0490(17) Uani 1 1 d . U . . .
C8 C 0.7241(5) 0.7483(3) 0.6247(5) 0.0200(13) Uani 1 1 d . . . . .
H8 H 0.682703 0.783453 0.636211 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5198(7) 0.3624(3) 0.8533(5) 0.0299(15) Uani 1 1 d . U . . .
C9 C 0.7337(5) 0.7350(3) 0.5222(5) 0.0176(12) Uani 1 1 d . . . . .
H9 H 0.697214 0.760534 0.462746 0.021 Uiso 1 1 calc R U . . .
H1A H 0.547(4) 0.322(2) 0.365(4) 0.021 Uiso 1 1 d D U . . .
H1B H 0.533(4) 0.354(3) 0.270(3) 0.021 Uiso 1 1 d D U . . .
H5B H 0.611(4) 0.4739(19) 0.369(4) 0.021 Uiso 1 1 d D U . . .
H20 H 0.880(5) 0.402(3) 0.306(5) 0.021 Uiso 1 1 d . U . . .
H7B H 0.737(6) 0.423(3) 0.687(5) 0.021 Uiso 1 1 d . U . . .
H2A H 0.532(4) 0.2283(12) 0.500(5) 0.021 Uiso 1 1 d D U . . .
H3A H 0.505(5) 0.3379(10) 0.552(4) 0.021 Uiso 1 1 d D U . . .
H2B H 0.6334(18) 0.267(2) 0.517(5) 0.021 Uiso 1 1 d D U . . .
H7A H 0.651(3) 0.413(3) 0.598(4) 0.021 Uiso 1 1 d D U . . .
H3B H 0.479(5) 0.382(2) 0.620(3) 0.021 Uiso 1 1 d D U . . .
H6B H 0.962(4) 0.391(2) 0.500(4) 0.021 Uiso 1 1 d D U . . .
H6A H 0.876(5) 0.3653(14) 0.546(5) 0.021 Uiso 1 1 d D U . . .
H4D H 0.640(4) 0.540(2) 0.642(3) 0.021 Uiso 1 1 d D U . . .
H4C H 0.614(4) 0.574(2) 0.547(3) 0.021 Uiso 1 1 d D U . . .
H4A H 0.538(5) 0.5330(18) 0.783(3) 0.021 Uiso 1 1 d D U . . .
H12 H 0.877(5) 0.748(3) 0.371(4) 0.010(14) Uiso 1 1 d . . . . .
H14 H 0.890(5) 0.629(2) 0.152(5) 0.009(14) Uiso 1 1 d . . . . .
H13 H 0.924(6) 0.726(3) 0.216(5) 0.034(19) Uiso 1 1 d . . . . .
H5C H 0.662(5) 0.4127(9) 0.398(5) 0.04(2) Uiso 1 1 d D . . . .
H4F H 0.545(6) 0.4742(12) 0.759(4) 0.031(19) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.984(5) . ?
Pt1 C1 1.984(5) 3_767 ?
Pt1 C21 2.014(6) . ?
Pt1 C21 2.014(6) 3_767 ?
Pt2 C5 1.992(7) . ?
Pt2 C3 2.002(7) . ?
Pt2 C2 2.007(6) . ?
Pt2 C4 2.008(6) . ?
Eu1 O5 2.381(4) . ?
Eu1 O4 2.384(4) . ?
Eu1 O6 2.411(4) . ?
Eu1 O1 2.437(4) . ?
Eu1 O3 2.456(4) . ?
Eu1 O2 2.462(4) . ?
Eu1 N1 2.486(5) . ?
Eu1 O7 2.487(4) . ?
Eu1 O3 2.623(4) 3_766 ?
Eu1 Eu1 4.308(2) 3_766 ?
O3 N8 1.359(5) . ?
O2 N7 1.322(5) . ?
O1 N6 1.348(6) . ?
O6 H6B 0.892(19) . ?
O6 H6A 0.891(19) . ?
O5 H5B 0.887(19) . ?
O5 H5C 0.931(19) . ?
O7 H7B 0.72(6) . ?
O7 H7A 0.89(2) . ?
O4 H4D 0.885(19) . ?
O4 H4C 0.884(19) . ?
O4S H4A 0.884(19) . ?
O4S H4F 0.928(19) . ?
O2S H2A 0.891(19) . ?
O2S H2B 0.878(19) . ?
O3S H3A 0.881(19) . ?
O3S H3B 0.870(19) . ?
N8 C20 1.354(7) . ?
N8 C16 1.370(7) . ?
N7 C11 1.369(7) . ?
N7 C15 1.382(6) . ?
C1 N1 1.152(7) . ?
N6 C6 1.349(7) . ?
N6 C10 1.376(7) . ?
O1S H1A 0.888(19) . ?
O1S H1B 0.899(19) . ?
C11 C12 1.388(8) . ?
C11 C10 1.479(7) . ?
C16 C17 1.400(7) . ?
C16 C15 1.472(8) . ?
C15 C14 1.376(8) . ?
C14 C13 1.388(9) . ?
C14 H14 0.88(6) . ?
N9 C21 1.148(7) . ?
N4 C4 1.152(8) . ?
C20 C19 1.382(8) . ?
C20 H20 0.89(6) . ?
C10 C9 1.399(8) . ?
C5 N5 1.153(8) . ?
C12 C13 1.387(8) . ?
C12 H12 0.88(6) . ?
C13 H13 0.92(7) . ?
C19 C18 1.392(8) . ?
C19 H19 0.95 . ?
C17 C18 1.386(8) . ?
C17 H17 0.95 . ?
C6 C7 1.386(8) . ?
C6 H6 0.95 . ?
N2 C2 1.146(8) . ?
C7 C8 1.390(8) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.149(9) . ?
C8 C9 1.385(8) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180 . 3_767 ?
C1 Pt1 C21 90.9(2) . . ?
C1 Pt1 C21 89.1(2) 3_767 . ?
C1 Pt1 C21 89.1(2) . 3_767 ?
C1 Pt1 C21 90.9(2) 3_767 3_767 ?
C21 Pt1 C21 180 . 3_767 ?
C5 Pt2 C3 178.8(3) . . ?
C5 Pt2 C2 87.9(3) . . ?
C3 Pt2 C2 91.4(3) . . ?
C5 Pt2 C4 90.4(3) . . ?
C3 Pt2 C4 90.3(3) . . ?
C2 Pt2 C4 177.3(3) . . ?
O5 Eu1 O4 84.73(14) . . ?
O5 Eu1 O6 76.44(13) . . ?
O4 Eu1 O6 140.36(13) . . ?
O5 Eu1 O1 136.49(12) . . ?
O4 Eu1 O1 78.87(13) . . ?
O6 Eu1 O1 137.21(12) . . ?
O5 Eu1 O3 80.63(13) . . ?
O4 Eu1 O3 138.14(12) . . ?
O6 Eu1 O3 72.87(13) . . ?
O1 Eu1 O3 85.32(12) . . ?
O5 Eu1 O2 69.97(13) . . ?
O4 Eu1 O2 68.45(12) . . ?
O6 Eu1 O2 132.73(13) . . ?
O1 Eu1 O2 66.53(12) . . ?
O3 Eu1 O2 69.70(12) . . ?
O5 Eu1 N1 137.41(14) . . ?
O4 Eu1 N1 78.63(14) . . ?
O6 Eu1 N1 92.05(14) . . ?
O1 Eu1 N1 78.06(13) . . ?
O3 Eu1 N1 135.40(13) . . ?
O2 Eu1 N1 135.08(14) . . ?
O5 Eu1 O7 70.25(13) . . ?
O4 Eu1 O7 73.07(14) . . ?
O6 Eu1 O7 67.82(14) . . ?
O1 Eu1 O7 138.85(12) . . ?
O3 Eu1 O7 135.24(13) . . ?
O2 Eu1 O7 126.08(12) . . ?
N1 Eu1 O7 67.46(14) . . ?
O5 Eu1 O3 136.69(12) . 3_766 ?
O4 Eu1 O3 138.38(12) . 3_766 ?
O6 Eu1 O3 70.02(12) . 3_766 ?
O1 Eu1 O3 67.36(11) . 3_766 ?
O3 Eu1 O3 64.02(13) . 3_766 ?
O2 Eu1 O3 115.53(11) . 3_766 ?
N1 Eu1 O3 71.38(12) . 3_766 ?
O7 Eu1 O3 118.36(12) . 3_766 ?
O5 Eu1 Eu1 110.50(10) . 3_766 ?
O4 Eu1 Eu1 151.62(10) . 3_766 ?
O6 Eu1 Eu1 67.92(9) . 3_766 ?
O1 Eu1 Eu1 73.68(8) . 3_766 ?
O3 Eu1 Eu1 33.19(8) . 3_766 ?
O2 Eu1 Eu1 93.70(8) . 3_766 ?
N1 Eu1 Eu1 102.22(10) . 3_766 ?
O7 Eu1 Eu1 133.96(10) . 3_766 ?
O3 Eu1 Eu1 30.84(8) 3_766 3_766 ?
N8 O3 Eu1 117.4(3) . . ?
N8 O3 Eu1 125.4(3) . 3_766 ?
Eu1 O3 Eu1 115.98(13) . 3_766 ?
N7 O2 Eu1 124.3(3) . . ?
N6 O1 Eu1 121.8(3) . . ?
Eu1 O6 H6B 124(3) . . ?
Eu1 O6 H6A 130(3) . . ?
H6B O6 H6A 104(3) . . ?
Eu1 O5 H5B 122(3) . . ?
Eu1 O5 H5C 126(3) . . ?
H5B O5 H5C 111(3) . . ?
Eu1 O7 H7B 123(5) . . ?
Eu1 O7 H7A 124(4) . . ?
H7B O7 H7A 107(7) . . ?
Eu1 O4 H4D 123(3) . . ?
Eu1 O4 H4C 127(3) . . ?
H4D O4 H4C 105(3) . . ?
H4A O4S H4F 97(3) . . ?
H2A O2S H2B 106(3) . . ?
H3A O3S H3B 107(3) . . ?
C20 N8 O3 120.2(4) . . ?
C20 N8 C16 121.0(4) . . ?
O3 N8 C16 118.8(4) . . ?
O2 N7 C11 120.7(4) . . ?
O2 N7 C15 119.3(4) . . ?
C11 N7 C15 119.9(5) . . ?
N1 C1 Pt1 177.0(5) . . ?
O1 N6 C6 118.7(4) . . ?
O1 N6 C10 119.1(4) . . ?
C6 N6 C10 122.2(5) . . ?
C1 N1 Eu1 177.5(4) . . ?
H1A O1S H1B 103(3) . . ?
N7 C11 C12 120.0(5) . . ?
N7 C11 C10 119.3(5) . . ?
C12 C11 C10 120.7(5) . . ?
N8 C16 C17 118.5(5) . . ?
N8 C16 C15 120.1(4) . . ?
C17 C16 C15 121.1(5) . . ?
C14 C15 N7 119.9(5) . . ?
C14 C15 C16 122.4(5) . . ?
N7 C15 C16 117.5(5) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 122(4) . . ?
C13 C14 H14 117(4) . . ?
N8 C20 C19 121.2(5) . . ?
N8 C20 H20 116(4) . . ?
C19 C20 H20 123(4) . . ?
N6 C10 C9 118.6(5) . . ?
N6 C10 C11 117.9(5) . . ?
C9 C10 C11 123.4(5) . . ?
N4 C4 Pt2 177.8(5) . . ?
N5 C5 Pt2 176.0(6) . . ?
N9 C21 Pt1 179.3(5) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 121(4) . . ?
C11 C12 H12 119(4) . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13 118(4) . . ?
C14 C13 H13 124(4) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N6 C6 C7 119.8(5) . . ?
N6 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N2 C2 Pt2 176.9(6) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N3 C3 Pt2 178.9(6) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu04Tb16Pt30
_database_code_depnum_ccdc_archive 'CCDC 2152979'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2022-02-17T22:55:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu0.40 N18 O22 Pt3 Tb1.60'
_chemical_formula_sum            'C42 H54 Eu0.40 N18 O22 Pt3 Tb1.60'
_chemical_formula_weight         2063.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4222(4)
_cell_length_b                   22.1905(8)
_cell_length_c                   12.7908(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.3420(10)
_cell_angle_gamma                90
_cell_volume                     3111.03(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26309
_cell_measurement_theta_min      2.305
_cell_measurement_theta_max      24.9
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1942

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_number            26309
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         24.9
_diffrn_reflns_theta_full        24.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5414
_reflns_number_gt                4439
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+9.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5414
_refine_ls_number_parameters     459
_refine_ls_number_restraints     22
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.044
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT420_Eu04Tb16Pt30        
;
PROBLEM: D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O7-H7B and analogous groups
is due to the probably not precisely determined position of the 
indicated H-atoms.This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for solvent moelcules, especially the non-coordinated water 
molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

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
Pt1 Pt 1 0.5 1 0.01242(7) Uani 1 2 d S . P . .
Pt2 Pt 0.43560(2) 0.30643(2) 0.92967(2) 0.02210(6) Uani 1 1 d . . . . .
Eu1 Eu 0.83271(2) 0.50057(2) 0.54482(2) 0.01091(6) Uani 0.2 1 d . . P . .
Tb1 Tb 0.83271(2) 0.50057(2) 0.54482(2) 0.01091(6) Uani 0.8 1 d . . P . .
O3 O 0.9293(3) 0.49901(16) 0.3974(2) 0.0133(7) Uani 1 1 d . . . . .
O2 O 0.7350(3) 0.57408(15) 0.4047(3) 0.0123(7) Uani 1 1 d . . . . .
O1 O 0.9174(3) 0.60101(15) 0.5820(3) 0.0133(7) Uani 1 1 d . . . . .
O6 O 0.9076(3) 0.40029(15) 0.5356(3) 0.0171(8) Uani 1 1 d D . . . .
O5 O 0.6754(3) 0.45393(16) 0.4085(3) 0.0161(8) Uani 1 1 d D . . . .
O7 O 0.7266(3) 0.42567(17) 0.6286(3) 0.0186(8) Uani 1 1 d D . . . .
O4 O 0.6715(3) 0.55175(16) 0.5898(3) 0.0168(8) Uani 1 1 d D . . . .
O4S O 0.5446(3) 0.51151(15) 0.7263(3) 0.0160(8) Uani 1 1 d D . . . .
O2S O 0.5538(3) 0.26673(16) 0.4972(3) 0.0227(9) Uani 1 1 d D . . . .
O3S O 0.4943(3) 0.37715(16) 0.5577(3) 0.0180(8) Uani 1 1 d D . . . .
N8 N 0.8570(4) 0.48724(18) 0.2948(3) 0.0130(9) Uani 1 1 d . . . . .
N7 N 0.7949(4) 0.61275(19) 0.3596(3) 0.0128(9) Uani 1 1 d . . . . .
C1 C 0.9376(4) 0.4998(2) 0.8389(4) 0.0160(10) Uani 1 1 d . . . . .
N6 N 0.8490(4) 0.64789(18) 0.5942(3) 0.0135(9) Uani 1 1 d . . . . .
N1 N 0.9061(4) 0.5009(2) 0.7456(3) 0.0180(9) Uani 1 1 d . . . . .
O1S O 0.5898(4) 0.34437(18) 0.3316(3) 0.0346(11) Uani 1 1 d D . . . .
C11 C 0.8202(4) 0.6697(2) 0.4019(4) 0.0140(11) Uani 1 1 d . . . . .
C16 C 0.8027(4) 0.5335(2) 0.2305(4) 0.0132(11) Uani 1 1 d . . . . .
C15 C 0.8280(4) 0.5961(2) 0.2692(4) 0.0126(11) Uani 1 1 d . . . . .
C14 C 0.8747(5) 0.6384(3) 0.2134(4) 0.0189(12) Uani 1 1 d . . . . .
N9 N 0.9953(5) 0.3580(2) 1.0054(4) 0.0254(11) Uani 1 1 d . . . . .
N4 N 0.3990(5) 0.2132(2) 0.7379(4) 0.0307(12) Uani 1 1 d . . . . .
C20 C 0.8421(4) 0.4298(2) 0.2599(4) 0.0141(11) Uani 1 1 d . . . . .
C10 C 0.7982(4) 0.6840(2) 0.5069(4) 0.0146(11) Uani 1 1 d . . . . .
C4 C 0.4145(5) 0.2468(3) 0.8088(5) 0.0244(13) Uani 1 1 d . . . . .
C5 C 0.3557(5) 0.2509(3) 1.0092(5) 0.0261(14) Uani 1 1 d . . . . .
C21 C 0.9958(5) 0.4099(2) 1.0035(4) 0.0174(11) Uani 1 1 d . . . . .
C12 C 0.8652(5) 0.7116(2) 0.3455(5) 0.0179(12) Uani 1 1 d . . . . .
C13 C 0.8926(5) 0.6970(3) 0.2496(4) 0.0184(11) Uani 1 1 d . . . . .
C19 C 0.7729(5) 0.4168(2) 0.1554(4) 0.0182(12) Uani 1 1 d . . . . .
H19 H 0.7637 0.3762 0.1308 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7326(5) 0.5213(3) 0.1251(4) 0.0207(12) Uani 1 1 d . . . . .
H17 H 0.6951 0.5535 0.0788 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8385(5) 0.6599(2) 0.6936(4) 0.0197(12) Uani 1 1 d . . . . .
H6 H 0.8752 0.6339 0.7527 0.024 Uiso 1 1 calc R U . . .
N5 N 0.3124(4) 0.2191(2) 1.0589(5) 0.0324(13) Uani 1 1 d . . . . .
N2 N 0.4513(5) 0.3990(2) 1.1185(4) 0.0322(12) Uani 1 1 d . . . . .
C7 C 0.7744(5) 0.7102(2) 0.7109(4) 0.0228(13) Uani 1 1 d . . . . .
H7 H 0.7657 0.7182 0.7812 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7168(5) 0.4626(3) 0.0866(4) 0.0220(13) Uani 1 1 d . . . . .
H18 H 0.6685 0.4541 0.0145 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4485(5) 0.3656(2) 1.0498(4) 0.0249(13) Uani 1 1 d . . . . .
N3 N 0.5687(7) 0.3943(2) 0.8082(4) 0.0513(18) Uani 1 1 d . . . . .
C8 C 0.7235(5) 0.7484(2) 0.6255(4) 0.0219(12) Uani 1 1 d . . . . .
H8 H 0.6806 0.7833 0.6367 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5205(7) 0.3624(3) 0.8526(5) 0.0361(16) Uani 1 1 d . . . . .
C9 C 0.7353(4) 0.7353(2) 0.5231(4) 0.0166(11) Uani 1 1 d . . . . .
H9 H 0.7005 0.7615 0.4637 0.02 Uiso 1 1 calc R U . . .
H1A H 0.557(4) 0.320(2) 0.369(3) 0.02 Uiso 1 1 d D U . . .
H1B H 0.529(3) 0.358(2) 0.276(3) 0.02 Uiso 1 1 d D U . . .
H5B H 0.615(3) 0.4755(17) 0.365(4) 0.02 Uiso 1 1 d D U . . .
H20 H 0.883(5) 0.402(2) 0.308(4) 0.02 Uiso 1 1 d . U . . .
H7B H 0.741(5) 0.422(3) 0.690(5) 0.02 Uiso 1 1 d . U . . .
H2A H 0.534(4) 0.2296(12) 0.511(4) 0.02 Uiso 1 1 d D U . . .
H3A H 0.508(5) 0.3395(11) 0.546(4) 0.02 Uiso 1 1 d D U . . .
H2B H 0.6337(19) 0.269(2) 0.526(4) 0.02 Uiso 1 1 d D U . . .
H7A H 0.653(3) 0.410(2) 0.600(4) 0.02 Uiso 1 1 d D U . . .
H3B H 0.484(5) 0.380(2) 0.622(2) 0.02 Uiso 1 1 d D U . . .
H6B H 0.961(4) 0.390(2) 0.501(4) 0.02 Uiso 1 1 d D U . . .
H6A H 0.880(4) 0.3654(14) 0.554(4) 0.02 Uiso 1 1 d D U . . .
H4D H 0.632(4) 0.537(2) 0.634(3) 0.02 Uiso 1 1 d D U . . .
H4C H 0.619(4) 0.574(2) 0.543(3) 0.02 Uiso 1 1 d D U . . .
H4A H 0.538(5) 0.5302(17) 0.785(3) 0.02 Uiso 1 1 d D U . . .
H12 H 0.874(4) 0.747(2) 0.368(4) 0.003(12) Uiso 1 1 d . . . . .
H14 H 0.893(4) 0.628(2) 0.154(4) 0.005(12) Uiso 1 1 d . . . . .
H13 H 0.924(5) 0.725(3) 0.214(4) 0.019(15) Uiso 1 1 d . . . . .
H5C H 0.665(5) 0.4135(9) 0.390(4) 0.031(17) Uiso 1 1 d D . . . .
H4F H 0.559(5) 0.4732(11) 0.755(4) 0.022(15) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.981(5) . ?
Pt1 C1 1.981(5) 3_767 ?
Pt1 C21 2.001(5) 3_767 ?
Pt1 C21 2.001(5) . ?
Pt2 C5 1.976(7) . ?
Pt2 C2 1.995(6) . ?
Pt2 C4 1.997(6) . ?
Pt2 C3 1.998(7) . ?
Eu1 O5 2.362(3) . ?
Eu1 O4 2.368(3) . ?
Eu1 O6 2.399(3) . ?
Eu1 O1 2.423(3) . ?
Eu1 O3 2.438(3) . ?
Eu1 O2 2.448(3) . ?
Eu1 N1 2.467(4) . ?
Eu1 O7 2.472(4) . ?
Eu1 O3 2.609(3) 3_766 ?
Eu1 Eu1 4.2878(5) 3_766 ?
O3 N8 1.365(5) . ?
O3 Tb1 2.609(3) 3_766 ?
O3 Eu1 2.609(3) 3_766 ?
O2 N7 1.326(5) . ?
O1 N6 1.336(5) . ?
O6 H6B 0.880(19) . ?
O6 H6A 0.889(19) . ?
O5 H5B 0.894(19) . ?
O5 H5C 0.925(19) . ?
O7 H7B 0.76(6) . ?
O7 H7A 0.89(2) . ?
O4 H4D 0.880(19) . ?
O4 H4C 0.871(19) . ?
O4S H4A 0.873(19) . ?
O4S H4F 0.922(19) . ?
O2S H2A 0.887(19) . ?
O2S H2B 0.883(19) . ?
O3S H3A 0.870(19) . ?
O3S H3B 0.871(19) . ?
N8 C20 1.346(6) . ?
N8 C16 1.353(6) . ?
N7 C15 1.365(6) . ?
N7 C11 1.372(6) . ?
C1 N1 1.146(6) . ?
N6 C6 1.338(6) . ?
N6 C10 1.364(6) . ?
O1S H1A 0.866(19) . ?
O1S H1B 0.892(19) . ?
C11 C12 1.364(7) . ?
C11 C10 1.469(7) . ?
C16 C17 1.387(7) . ?
C16 C15 1.474(7) . ?
C15 C14 1.375(7) . ?
C14 C13 1.375(8) . ?
C14 H14 0.87(5) . ?
N9 C21 1.151(7) . ?
N4 C4 1.149(7) . ?
C20 C19 1.378(7) . ?
C20 H20 0.90(5) . ?
C10 C9 1.393(7) . ?
C5 N5 1.151(7) . ?
C12 C13 1.387(8) . ?
C12 H12 0.83(5) . ?
C13 H13 0.91(6) . ?
C19 C18 1.379(7) . ?
C19 H19 0.95 . ?
C17 C18 1.386(8) . ?
C17 H17 0.95 . ?
C6 C7 1.385(7) . ?
C6 H6 0.95 . ?
N2 C2 1.143(7) . ?
C7 C8 1.375(8) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.142(8) . ?
C8 C9 1.385(7) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180.00(10) . 3_767 ?
C1 Pt1 C21 89.0(2) . 3_767 ?
C1 Pt1 C21 91.0(2) 3_767 3_767 ?
C1 Pt1 C21 91.0(2) . . ?
C1 Pt1 C21 89.0(2) 3_767 . ?
C21 Pt1 C21 180 3_767 . ?
C5 Pt2 C2 87.6(2) . . ?
C5 Pt2 C4 90.7(2) . . ?
C2 Pt2 C4 177.4(2) . . ?
C5 Pt2 C3 178.4(3) . . ?
C2 Pt2 C3 91.7(2) . . ?
C4 Pt2 C3 90.0(2) . . ?
O5 Eu1 O4 84.69(13) . . ?
O5 Eu1 O6 76.41(12) . . ?
O4 Eu1 O6 140.28(12) . . ?
O5 Eu1 O1 136.62(11) . . ?
O4 Eu1 O1 78.81(12) . . ?
O6 Eu1 O1 137.29(11) . . ?
O5 Eu1 O3 80.72(11) . . ?
O4 Eu1 O3 138.32(11) . . ?
O6 Eu1 O3 72.76(12) . . ?
O1 Eu1 O3 85.54(11) . . ?
O5 Eu1 O2 69.88(12) . . ?
O4 Eu1 O2 68.47(11) . . ?
O6 Eu1 O2 132.65(12) . . ?
O1 Eu1 O2 66.75(11) . . ?
O3 Eu1 O2 69.85(11) . . ?
O5 Eu1 N1 137.32(13) . . ?
O4 Eu1 N1 78.77(13) . . ?
O6 Eu1 N1 91.87(13) . . ?
O1 Eu1 N1 78.04(13) . . ?
O3 Eu1 N1 135.22(12) . . ?
O2 Eu1 N1 135.35(13) . . ?
O5 Eu1 O7 70.21(12) . . ?
O4 Eu1 O7 73.00(13) . . ?
O6 Eu1 O7 67.82(12) . . ?
O1 Eu1 O7 138.66(12) . . ?
O3 Eu1 O7 135.18(12) . . ?
O2 Eu1 O7 125.97(12) . . ?
N1 Eu1 O7 67.39(13) . . ?
O5 Eu1 O3 136.59(11) . 3_766 ?
O4 Eu1 O3 138.50(11) . 3_766 ?
O6 Eu1 O3 70.11(11) . 3_766 ?
O1 Eu1 O3 67.32(11) . 3_766 ?
O3 Eu1 O3 63.69(11) . 3_766 ?
O2 Eu1 O3 115.39(11) . 3_766 ?
N1 Eu1 O3 71.54(12) . 3_766 ?
O7 Eu1 O3 118.59(11) . 3_766 ?
O5 Eu1 Eu1 110.50(9) . 3_766 ?
O4 Eu1 Eu1 151.67(9) . 3_766 ?
O6 Eu1 Eu1 67.94(8) . 3_766 ?
O1 Eu1 Eu1 73.81(8) . 3_766 ?
O3 Eu1 Eu1 33.05(7) . 3_766 ?
O2 Eu1 Eu1 93.73(8) . 3_766 ?
N1 Eu1 Eu1 102.18(10) . 3_766 ?
O7 Eu1 Eu1 133.99(9) . 3_766 ?
O3 Eu1 Eu1 30.64(7) 3_766 3_766 ?
N8 O3 Eu1 117.6(2) . . ?
N8 O3 Tb1 125.0(2) . 3_766 ?
N8 O3 Eu1 125.0(2) . 3_766 ?
N7 O2 Eu1 124.4(3) . . ?
N6 O1 Eu1 121.7(3) . . ?
Eu1 O6 H6B 126(3) . . ?
Eu1 O6 H6A 130(3) . . ?
H6B O6 H6A 104(3) . . ?
Eu1 O5 H5B 121(3) . . ?
Eu1 O5 H5C 129(3) . . ?
H5B O5 H5C 110(3) . . ?
Eu1 O7 H7B 121(4) . . ?
Eu1 O7 H7A 127(3) . . ?
H7B O7 H7A 107(6) . . ?
Eu1 O4 H4D 123(3) . . ?
Eu1 O4 H4C 122(3) . . ?
H4D O4 H4C 106(3) . . ?
H4A O4S H4F 98(2) . . ?
H2A O2S H2B 105(3) . . ?
H3A O3S H3B 108(3) . . ?
C20 N8 C16 121.6(4) . . ?
C20 N8 O3 119.1(4) . . ?
C16 N8 O3 119.3(4) . . ?
O2 N7 C15 119.5(4) . . ?
O2 N7 C11 120.1(4) . . ?
C15 N7 C11 120.4(4) . . ?
N1 C1 Pt1 177.0(5) . . ?
O1 N6 C6 118.5(4) . . ?
O1 N6 C10 119.4(4) . . ?
C6 N6 C10 122.0(4) . . ?
C1 N1 Eu1 177.9(4) . . ?
H1A O1S H1B 106(3) . . ?
C12 C11 N7 119.2(5) . . ?
C12 C11 C10 121.6(5) . . ?
N7 C11 C10 119.3(4) . . ?
N8 C16 C17 118.9(5) . . ?
N8 C16 C15 119.8(4) . . ?
C17 C16 C15 121.1(5) . . ?
N7 C15 C14 119.6(5) . . ?
N7 C15 C16 117.7(4) . . ?
C14 C15 C16 122.4(5) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119(3) . . ?
C13 C14 H14 120(3) . . ?
N8 C20 C19 120.2(5) . . ?
N8 C20 H20 116(3) . . ?
C19 C20 H20 124(3) . . ?
N6 C10 C9 118.5(5) . . ?
N6 C10 C11 118.6(4) . . ?
C9 C10 C11 122.7(5) . . ?
N4 C4 Pt2 178.0(5) . . ?
N5 C5 Pt2 177.6(5) . . ?
N9 C21 Pt1 178.9(5) . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119(3) . . ?
C13 C12 H12 119(3) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 H13 121(3) . . ?
C12 C13 H13 121(3) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N6 C6 C7 120.3(5) . . ?
N6 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C19 C18 C17 118.3(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N2 C2 Pt2 177.3(6) . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N3 C3 Pt2 179.8(7) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N4 0.95 2.65 3.264(7) 123 4_665
C9 H9 N4 0.95 2.57 3.452(7) 154.6 3_666
O1S H1B N2 0.892(19) 2.16(2) 2.996(6) 155(4) 1_554
O5 H5B O4S 0.894(19) 1.89(3) 2.727(5) 155(4) 3_666
C20 H20 O1 0.90(5) 2.32(5) 2.996(6) 131(4) 3_766
C20 H20 N4 0.90(5) 2.73(5) 3.266(7) 119(4) 4_665
O2S H2A N9 0.887(19) 1.99(2) 2.857(6) 165(5) 4_565
O3S H3A O2S 0.870(19) 1.86(2) 2.713(5) 167(4) .
O2S H2B N5 0.883(19) 1.98(2) 2.852(6) 167(5) 4_665
O7 H7A O3S 0.89(2) 1.89(2) 2.769(5) 173(5) .
O3S H3B O2 0.871(19) 2.63(5) 2.995(5) 106(4) 3_666
O3S H3B N3 0.871(19) 2.32(3) 3.098(6) 148(5) .
O6 H6B O1 0.880(19) 1.98(2) 2.820(5) 158(4) 3_766
O6 H6A N5 0.889(19) 2.04(2) 2.911(6) 167(5) 4_665
O4 H4D O4S 0.880(19) 1.84(2) 2.715(5) 175(5) .
O4 H4C O3S 0.871(19) 1.89(2) 2.761(5) 179(6) 3_666
O4S H4A N2 0.873(19) 1.98(2) 2.799(6) 155(4) 3_667
C14 H14 N9 0.87(5) 2.71(5) 3.519(7) 154(4) 3_766
O5 H5C O1S 0.925(19) 1.81(3) 2.700(5) 159(4) .
O4S H4F N3 0.922(19) 1.87(2) 2.788(6) 174(5) .



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Eu04Tb16Pd30
_database_code_depnum_ccdc_archive 'CCDC 2152983'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2022-02-17T23:11:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Eu0.40 N18 O22 Pd3 Tb1.60'
_chemical_formula_sum            'C42 H54 Eu0.40 N18 O22 Pd3 Tb1.60'
_chemical_formula_weight         1797.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4463(11)
_cell_length_b                   22.294(2)
_cell_length_c                   12.8057(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.063(2)
_cell_angle_gamma                90
_cell_volume                     3123.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11737
_cell_measurement_theta_min      2.785
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1750

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_number            11737
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             5908
_reflns_number_gt                4521
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+3.3524P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5908
_refine_ls_number_parameters     459
_refine_ls_number_restraints     22
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT420_Eu04Tb16Pd30        
;
PROBLEM: D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O7-H7B and analogous groups
is due to the probably not precisely determined position of the 
indicated H-atoms.This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for solvent moelcules, especially the non-coordinated water 
molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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
Pd1 Pd 1 0.5 1 0.01216(10) Uani 1 2 d S . P . .
Pd2 Pd 0.43219(4) 0.30527(2) 0.93423(3) 0.02134(10) Uani 1 1 d . . . . .
Eu1 Eu 0.83282(2) 0.50014(2) 0.54335(2) 0.01022(6) Uani 0.2 1 d . . P . .
Tb1 Tb 0.83282(2) 0.50014(2) 0.54335(2) 0.01022(6) Uani 0.8 1 d . . P . .
O3 O 0.9285(3) 0.49835(13) 0.3965(2) 0.0130(6) Uani 1 1 d . . . . .
O2 O 0.7338(3) 0.57283(12) 0.4023(2) 0.0114(6) Uani 1 1 d . . . . .
O1 O 0.9166(3) 0.60014(13) 0.5797(2) 0.0142(7) Uani 1 1 d . . . . .
O6 O 0.9096(3) 0.40066(13) 0.5359(3) 0.0156(7) Uani 1 1 d D . . . .
O5 O 0.6757(3) 0.45275(14) 0.4060(3) 0.0152(7) Uani 1 1 d D . . . .
O7 O 0.7283(3) 0.42610(15) 0.6280(3) 0.0171(7) Uani 1 1 d D . . . .
O4 O 0.6706(3) 0.55021(14) 0.5861(3) 0.0155(7) Uani 1 1 d D . . . .
O4S O 0.5459(3) 0.51114(13) 0.7246(2) 0.0154(7) Uani 1 1 d D . . . .
O2S O 0.5570(3) 0.26641(14) 0.4998(3) 0.0223(8) Uani 1 1 d D . . . .
O3S O 0.4971(3) 0.37647(14) 0.5608(3) 0.0185(7) Uani 1 1 d D . . . .
N8 N 0.8557(3) 0.48607(15) 0.2943(3) 0.0126(8) Uani 1 1 d . . . . .
N7 N 0.7920(3) 0.61113(15) 0.3578(3) 0.0114(8) Uani 1 1 d . . . . .
C1 C 0.9395(4) 0.4997(2) 0.8383(3) 0.0159(9) Uani 1 1 d . . . . .
N6 N 0.8478(3) 0.64716(16) 0.5916(3) 0.0133(8) Uani 1 1 d . . . . .
N1 N 0.9074(3) 0.50146(17) 0.7447(3) 0.0155(8) Uani 1 1 d . . . . .
O1S O 0.5894(4) 0.34275(15) 0.3325(3) 0.0313(9) Uani 1 1 d D . . . .
C11 C 0.8167(4) 0.66804(18) 0.3986(4) 0.0129(9) Uani 1 1 d . . . . .
C16 C 0.7997(4) 0.53223(19) 0.2280(4) 0.0140(10) Uani 1 1 d . . . . .
C15 C 0.8239(4) 0.59455(19) 0.2676(4) 0.0133(9) Uani 1 1 d . . . . .
C14 C 0.8697(4) 0.6360(2) 0.2097(4) 0.0163(10) Uani 1 1 d . . . . .
N9 N 0.9996(4) 0.35867(18) 1.0063(4) 0.0260(9) Uani 1 1 d . . . . .
N4 N 0.4000(4) 0.21181(19) 0.7442(4) 0.0292(11) Uani 1 1 d . . . . .
C20 C 0.8413(4) 0.4289(2) 0.2593(4) 0.0157(10) Uani 1 1 d . . . . .
C10 C 0.7945(4) 0.68256(19) 0.5044(4) 0.0141(10) Uani 1 1 d . . . . .
C4 C 0.4145(4) 0.2449(2) 0.8155(4) 0.0247(12) Uani 1 1 d . . . . .
C5 C 0.3579(5) 0.2490(2) 1.0167(5) 0.0257(12) Uani 1 1 d . . . . .
C21 C 0.9980(5) 0.4100(2) 1.0041(4) 0.0193(10) Uani 1 1 d . . . . .
C12 C 0.8615(4) 0.7097(2) 0.3414(4) 0.0172(10) Uani 1 1 d . . . . .
C13 C 0.8864(5) 0.6951(2) 0.2456(4) 0.0204(11) Uani 1 1 d . . . . .
C19 C 0.7705(4) 0.4155(2) 0.1553(4) 0.0180(10) Uani 1 1 d . . . . .
H19 H 0.7608 0.375 0.1313 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7290(4) 0.5193(2) 0.1233(4) 0.0194(11) Uani 1 1 d . . . . .
H17 H 0.6904 0.5511 0.0764 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8360(4) 0.6586(2) 0.6916(4) 0.0163(10) Uani 1 1 d . . . . .
H6 H 0.8711 0.6322 0.7507 0.02 Uiso 1 1 calc R U . . .
N5 N 0.3172(4) 0.2175(2) 1.0677(4) 0.0314(11) Uani 1 1 d . . . . .
N2 N 0.4438(4) 0.39883(18) 1.1206(3) 0.0289(11) Uani 1 1 d . . . . .
C7 C 0.7731(4) 0.7084(2) 0.7075(4) 0.0208(11) Uani 1 1 d . . . . .
H7 H 0.7648 0.7166 0.7778 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7132(4) 0.4610(2) 0.0852(4) 0.0197(11) Uani 1 1 d . . . . .
H18 H 0.6644 0.4524 0.013 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4431(5) 0.3657(2) 1.0527(4) 0.0230(11) Uani 1 1 d . . . . .
N3 N 0.5499(6) 0.3947(2) 0.8056(4) 0.0483(15) Uani 1 1 d . . . . .
C8 C 0.7217(4) 0.7468(2) 0.6216(4) 0.0231(11) Uani 1 1 d . . . . .
H8 H 0.6799 0.7819 0.6327 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5077(6) 0.3621(2) 0.8528(4) 0.0342(14) Uani 1 1 d . . . . .
C9 C 0.7319(4) 0.7334(2) 0.5188(4) 0.0194(11) Uani 1 1 d . . . . .
H9 H 0.6962 0.7591 0.4587 0.023 Uiso 1 1 calc R U . . .
H1A H 0.559(4) 0.3170(18) 0.369(3) 0.023 Uiso 1 1 d D U . . .
H1B H 0.529(3) 0.349(2) 0.272(2) 0.023 Uiso 1 1 d D U . . .
H5B H 0.610(3) 0.4732(15) 0.368(4) 0.023 Uiso 1 1 d D U . . .
H20 H 0.886(5) 0.401(2) 0.309(4) 0.023 Uiso 1 1 d . U . . .
H7B H 0.746(5) 0.419(2) 0.684(4) 0.023 Uiso 1 1 d . U . . .
H2A H 0.540(4) 0.2286(11) 0.508(4) 0.023 Uiso 1 1 d D U . . .
H3A H 0.507(4) 0.3381(10) 0.551(4) 0.023 Uiso 1 1 d D U . . .
H2B H 0.6367(19) 0.2698(18) 0.526(4) 0.023 Uiso 1 1 d D U . . .
H7A H 0.656(3) 0.408(2) 0.602(4) 0.023 Uiso 1 1 d D U . . .
H3B H 0.480(4) 0.3805(19) 0.622(2) 0.023 Uiso 1 1 d D U . . .
H6B H 0.967(3) 0.3910(19) 0.505(4) 0.023 Uiso 1 1 d D U . . .
H6A H 0.880(4) 0.3657(13) 0.550(4) 0.023 Uiso 1 1 d D U . . .
H4D H 0.633(4) 0.540(2) 0.634(3) 0.023 Uiso 1 1 d D U . . .
H4C H 0.620(3) 0.5752(17) 0.542(3) 0.023 Uiso 1 1 d D U . . .
H4A H 0.549(5) 0.5354(16) 0.780(3) 0.023 Uiso 1 1 d D U . . .
H12 H 0.872(5) 0.746(2) 0.371(4) 0.029(15) Uiso 1 1 d . . . . .
H14 H 0.893(4) 0.6252(19) 0.153(4) 0.009(12) Uiso 1 1 d . . . . .
H13 H 0.915(4) 0.719(2) 0.206(4) 0.018(14) Uiso 1 1 d . . . . .
H5C H 0.663(4) 0.4121(8) 0.395(4) 0.015(12) Uiso 1 1 d D . . . .
H4F H 0.564(6) 0.4760(13) 0.765(4) 0.07(2) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 C1 1.981(4) . ?
Pd1 C1 1.981(4) 3_767 ?
Pd1 C21 2.007(4) . ?
Pd1 C21 2.007(4) 3_767 ?
Pd2 C5 1.984(6) . ?
Pd2 C3 1.992(6) . ?
Pd2 C4 1.996(5) . ?
Pd2 C2 2.005(5) . ?
Eu1 O5 2.364(3) . ?
Eu1 O4 2.365(3) . ?
Eu1 O6 2.398(3) . ?
Eu1 O1 2.417(3) . ?
Eu1 O3 2.438(3) . ?
Eu1 O2 2.444(3) . ?
Eu1 N1 2.467(4) . ?
Eu1 O7 2.468(3) . ?
Eu1 O3 2.612(3) 3_766 ?
O3 N8 1.357(4) . ?
O3 Tb1 2.612(3) 3_766 ?
O3 Eu1 2.612(3) 3_766 ?
O2 N7 1.311(4) . ?
O1 N6 1.346(4) . ?
O6 H6B 0.886(19) . ?
O6 H6A 0.887(19) . ?
O5 H5B 0.897(18) . ?
O5 H5C 0.922(18) . ?
O7 H7B 0.70(5) . ?
O7 H7A 0.896(19) . ?
O4 H4D 0.886(19) . ?
O4 H4C 0.880(19) . ?
O4S H4A 0.882(19) . ?
O4S H4F 0.928(19) . ?
O2S H2A 0.876(18) . ?
O2S H2B 0.879(19) . ?
O3S H3A 0.875(18) . ?
O3S H3B 0.862(19) . ?
N8 C20 1.346(6) . ?
N8 C16 1.368(5) . ?
N7 C15 1.362(6) . ?
N7 C11 1.370(5) . ?
C1 N1 1.147(6) . ?
N6 C6 1.351(6) . ?
N6 C10 1.358(5) . ?
O1S H1A 0.881(19) . ?
O1S H1B 0.886(18) . ?
C11 C12 1.372(6) . ?
C11 C10 1.487(6) . ?
C16 C17 1.378(6) . ?
C16 C15 1.477(6) . ?
C15 C14 1.381(6) . ?
C14 C13 1.390(7) . ?
C14 H14 0.88(5) . ?
N9 C21 1.145(6) . ?
N4 C4 1.147(6) . ?
C20 C19 1.374(6) . ?
C20 H20 0.93(5) . ?
C10 C9 1.382(6) . ?
C5 N5 1.148(7) . ?
C12 C13 1.378(7) . ?
C12 H12 0.89(5) . ?
C13 H13 0.86(5) . ?
C19 C18 1.385(6) . ?
C19 H19 0.95 . ?
C17 C18 1.381(7) . ?
C17 H17 0.95 . ?
C6 C7 1.371(6) . ?
C6 H6 0.95 . ?
N2 C2 1.139(6) . ?
C7 C8 1.381(7) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.139(7) . ?
C8 C9 1.387(7) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pd1 C1 180 . 3_767 ?
C1 Pd1 C21 91.16(19) . . ?
C1 Pd1 C21 88.83(19) 3_767 . ?
C1 Pd1 C21 88.84(19) . 3_767 ?
C1 Pd1 C21 91.17(19) 3_767 3_767 ?
C21 Pd1 C21 180 . 3_767 ?
C5 Pd2 C3 179.4(2) . . ?
C5 Pd2 C4 90.9(2) . . ?
C3 Pd2 C4 89.6(2) . . ?
C5 Pd2 C2 87.9(2) . . ?
C3 Pd2 C2 91.6(2) . . ?
C4 Pd2 C2 177.8(2) . . ?
O5 Eu1 O4 84.59(11) . . ?
O5 Eu1 O6 76.38(11) . . ?
O4 Eu1 O6 140.15(11) . . ?
O5 Eu1 O1 136.69(10) . . ?
O4 Eu1 O1 79.28(10) . . ?
O6 Eu1 O1 137.02(10) . . ?
O5 Eu1 O3 80.49(10) . . ?
O4 Eu1 O3 138.37(10) . . ?
O6 Eu1 O3 72.62(10) . . ?
O1 Eu1 O3 85.48(10) . . ?
O5 Eu1 O2 70.12(10) . . ?
O4 Eu1 O2 68.45(10) . . ?
O6 Eu1 O2 132.83(10) . . ?
O1 Eu1 O2 66.58(10) . . ?
O3 Eu1 O2 69.94(10) . . ?
O5 Eu1 N1 137.51(12) . . ?
O4 Eu1 N1 78.84(11) . . ?
O6 Eu1 N1 91.97(12) . . ?
O1 Eu1 N1 77.97(11) . . ?
O3 Eu1 N1 135.25(11) . . ?
O2 Eu1 N1 135.05(11) . . ?
O5 Eu1 O7 70.55(11) . . ?
O4 Eu1 O7 72.48(11) . . ?
O6 Eu1 O7 68.25(11) . . ?
O1 Eu1 O7 138.40(11) . . ?
O3 Eu1 O7 135.50(10) . . ?
O2 Eu1 O7 126.06(10) . . ?
N1 Eu1 O7 67.20(11) . . ?
O5 Eu1 O3 136.60(10) . 3_766 ?
O4 Eu1 O3 138.60(10) . 3_766 ?
O6 Eu1 O3 70.12(10) . 3_766 ?
O1 Eu1 O3 67.05(9) . 3_766 ?
O3 Eu1 O3 63.88(11) . 3_766 ?
O2 Eu1 O3 115.31(9) . 3_766 ?
N1 Eu1 O3 71.38(10) . 3_766 ?
O7 Eu1 O3 118.62(10) . 3_766 ?
O5 Eu1 Eu1 110.42(8) . 3_766 ?
O4 Eu1 Eu1 151.91(8) . 3_766 ?
O6 Eu1 Eu1 67.85(8) . 3_766 ?
O1 Eu1 Eu1 73.60(7) . 3_766 ?
O3 Eu1 Eu1 33.17(6) . 3_766 ?
O2 Eu1 Eu1 93.75(7) . 3_766 ?
N1 Eu1 Eu1 102.09(8) . 3_766 ?
O7 Eu1 Eu1 134.23(8) . 3_766 ?
O3 Eu1 Eu1 30.71(6) 3_766 3_766 ?
N8 O3 Eu1 117.3(2) . . ?
N8 O3 Tb1 125.5(2) . 3_766 ?
Eu1 O3 Tb1 116.1 . 3_766 ?
N8 O3 Eu1 125.5(2) . 3_766 ?
N7 O2 Eu1 124.6(2) . . ?
N6 O1 Eu1 121.9(2) . . ?
Eu1 O6 H6B 125(3) . . ?
Eu1 O6 H6A 130(3) . . ?
H6B O6 H6A 105(3) . . ?
Eu1 O5 H5B 121(3) . . ?
Eu1 O5 H5C 127(2) . . ?
H5B O5 H5C 111(3) . . ?
Eu1 O7 H7B 125(5) . . ?
Eu1 O7 H7A 131(3) . . ?
H7B O7 H7A 103(6) . . ?
Eu1 O4 H4D 128(3) . . ?
Eu1 O4 H4C 125(3) . . ?
H4D O4 H4C 104(3) . . ?
H4A O4S H4F 97(2) . . ?
H2A O2S H2B 106(3) . . ?
H3A O3S H3B 107(3) . . ?
C20 N8 O3 119.5(3) . . ?
C20 N8 C16 121.1(4) . . ?
O3 N8 C16 119.4(3) . . ?
O2 N7 C15 119.3(3) . . ?
O2 N7 C11 120.8(4) . . ?
C15 N7 C11 119.9(4) . . ?
N1 C1 Pd1 177.2(4) . . ?
O1 N6 C6 118.6(4) . . ?
O1 N6 C10 119.8(4) . . ?
C6 N6 C10 121.6(4) . . ?
C1 N1 Eu1 176.9(4) . . ?
H1A O1S H1B 104(3) . . ?
N7 C11 C12 119.5(4) . . ?
N7 C11 C10 118.5(4) . . ?
C12 C11 C10 122.0(4) . . ?
N8 C16 C17 118.8(4) . . ?
N8 C16 C15 119.2(4) . . ?
C17 C16 C15 121.9(4) . . ?
N7 C15 C14 120.8(4) . . ?
N7 C15 C16 118.4(4) . . ?
C14 C15 C16 120.5(4) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 121(3) . . ?
C13 C14 H14 119(3) . . ?
N8 C20 C19 120.5(4) . . ?
N8 C20 H20 115(3) . . ?
C19 C20 H20 124(3) . . ?
N6 C10 C9 119.6(4) . . ?
N6 C10 C11 117.9(4) . . ?
C9 C10 C11 122.3(4) . . ?
N4 C4 Pd2 176.8(4) . . ?
N5 C5 Pd2 177.6(5) . . ?
N9 C21 Pd1 178.4(5) . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 114(4) . . ?
C13 C12 H12 124(4) . . ?
C12 C13 C14 118.3(5) . . ?
C12 C13 H13 126(3) . . ?
C14 C13 H13 115(3) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N6 C6 C7 119.8(4) . . ?
N6 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C17 C18 C19 118.2(4) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N2 C2 Pd2 176.4(5) . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C3 Pd2 179.4(6) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N4 0.95 2.65 3.250(6) 121.6 4_665
C9 H9 N4 0.95 2.59 3.482(7) 156.8 3_666
O1S H1B N2 0.886(18) 2.19(2) 3.008(5) 152(4) 1_554
O5 H5B O4S 0.897(18) 1.86(2) 2.719(4) 160(4) 3_666
C20 H20 O1 0.93(5) 2.29(5) 2.999(5) 132(4) 3_766
C20 H20 N4 0.93(5) 2.66(5) 3.225(6) 120(4) 4_665
O2S H2A N9 0.876(18) 2.00(2) 2.872(5) 173(5) 4_565
O3S H3A O2S 0.875(18) 1.88(2) 2.723(5) 161(4) .
O2S H2B N5 0.879(19) 2.00(2) 2.870(5) 173(5) 4_665
O7 H7A O3S 0.896(19) 1.87(2) 2.763(5) 172(5) .
O3S H3B O2 0.862(19) 2.59(4) 3.036(4) 113(4) 3_666
O3S H3B N3 0.862(19) 2.28(3) 3.041(6) 147(4) .
O6 H6B O1 0.886(19) 1.96(2) 2.808(5) 159(4) 3_766
O6 H6A N5 0.887(19) 2.03(2) 2.910(5) 174(4) 4_665
O4 H4D O4S 0.886(19) 1.84(2) 2.725(4) 174(5) .
O4 H4C O3S 0.880(19) 1.91(2) 2.789(4) 175(5) 3_666
O4S H4A N2 0.882(19) 1.93(2) 2.799(5) 168(4) 3_667
C14 H14 N9 0.88(5) 2.70(5) 3.512(7) 155(4) 3_766
O5 H5C O1S 0.922(18) 1.83(2) 2.708(4) 158(3) .
O4S H4F N3 0.928(19) 1.91(3) 2.791(6) 159(5) .



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Gd2Pd3
_database_code_depnum_ccdc_archive 'CCDC 2152985'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2020-09-09T15:01:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Gd2 N18 O22 Pd3'
_chemical_formula_sum            'C42 H54 Gd2 N18 O22 Pd3'
_chemical_formula_weight         1796.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4690(9)
_cell_length_b                   22.2703(18)
_cell_length_c                   12.8290(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.840(2)
_cell_angle_gamma                90
_cell_volume                     3136.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34955
_cell_measurement_theta_min      2.469
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_number            34955
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6921
_reflns_number_gt                5571
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+4.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6921
_refine_ls_number_parameters     454
_refine_ls_number_restraints     65
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.055
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

# start Validation Reply Form
_vrf_PLAT417_Gd2Pd3              
;
PROBLEM: Short Inter D-H..H-D H1E ..H5C . 1.98 Ang.
RESPONSE: This alert is related to the shorter than expected
distance between H-atoms of neighbouring water molecules.
This appears as the positions of H-atoms might be
not precisely determined, especially for the H-atoms (e.g. H1E) 
belonging to the weakly bonded water molecule of crystallization.
This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for the non-coordinated water molecules.
;
_vrf_PLAT420_Gd2Pd3              
;
PROBLEM: 
D-H Bond Without Acceptor O1S --H1E . Please Check
D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond involving O1S-H1E, O7-H7B, and analogous groups
is due to the probably not precisely determined position of the 
indicated H-atoms.This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for solvent moelcules, especially the non-coordinated water 
molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pd1 Pd 1 0.5 1 0.01209(7) Uani 1 2 d S . P . .
Pd2 Pd 0.43313(3) 0.30571(2) 0.93315(2) 0.02220(7) Uani 1 1 d . . . . .
Gd1 Gd 0.83291(2) 0.50018(2) 0.54374(2) 0.00981(5) Uani 1 1 d . . . . .
O3 O 0.92962(19) 0.49887(10) 0.39622(17) 0.0122(4) Uani 1 1 d . . . . .
O2 O 0.73448(19) 0.57306(10) 0.40312(17) 0.0122(5) Uani 1 1 d . . . . .
O1 O 0.9172(2) 0.60114(10) 0.58032(18) 0.0128(5) Uani 1 1 d . . . . .
O6 O 0.9091(2) 0.39997(10) 0.53513(19) 0.0160(5) Uani 1 1 d D . . . .
O5 O 0.6755(2) 0.45307(11) 0.40611(18) 0.0151(5) Uani 1 1 d D . . . .
O7 O 0.7275(2) 0.42567(11) 0.6279(2) 0.0172(5) Uani 1 1 d D . . . .
O4 O 0.6694(2) 0.55080(11) 0.58653(19) 0.0155(5) Uani 1 1 d D . . . .
O4S O 0.5457(2) 0.51146(10) 0.72520(18) 0.0156(5) Uani 1 1 d D . . . .
O2S O 0.5563(2) 0.26640(11) 0.4994(2) 0.0219(6) Uani 1 1 d D . . . .
O3S O 0.4964(2) 0.37643(11) 0.5603(2) 0.0184(5) Uani 1 1 d D . . . .
N8 N 0.8568(2) 0.48670(12) 0.2947(2) 0.0124(6) Uani 1 1 d . . . . .
N7 N 0.7936(2) 0.61182(12) 0.3582(2) 0.0120(5) Uani 1 1 d . . . . .
C1 C 0.9388(3) 0.49971(15) 0.8392(3) 0.0140(6) Uani 1 1 d . . . . .
N6 N 0.8479(2) 0.64759(12) 0.5919(2) 0.0125(5) Uani 1 1 d . . . . .
N1 N 0.9067(2) 0.50094(13) 0.7453(2) 0.0163(6) Uani 1 1 d . . . . .
O1S O 0.5857(3) 0.34275(13) 0.3331(2) 0.0327(7) Uani 1 1 d D U . . .
C11 C 0.8180(3) 0.66858(14) 0.3997(3) 0.0123(6) Uani 1 1 d . U . . .
C16 C 0.8007(3) 0.53258(15) 0.2292(3) 0.0128(6) Uani 1 1 d . . . . .
C15 C 0.8252(3) 0.59526(15) 0.2680(2) 0.0135(7) Uani 1 1 d . . . . .
C14 C 0.8711(3) 0.63700(17) 0.2108(3) 0.0182(7) Uani 1 1 d . . . . .
N9 N 0.9989(3) 0.35851(14) 1.0067(3) 0.0256(7) Uani 1 1 d . . . . .
N4 N 0.3999(3) 0.21208(15) 0.7432(3) 0.0315(8) Uani 1 1 d . . . . .
C20 C 0.8426(3) 0.42941(15) 0.2596(3) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.7951(3) 0.68327(15) 0.5043(3) 0.0137(7) Uani 1 1 d . . . . .
C4 C 0.4139(3) 0.24563(17) 0.8141(3) 0.0245(8) Uani 1 1 d . U . . .
C5 C 0.3572(3) 0.25000(17) 1.0154(3) 0.0254(8) Uani 1 1 d . U . . .
C21 C 0.9983(3) 0.41000(16) 1.0040(3) 0.0183(7) Uani 1 1 d . . . . .
C12 C 0.8624(3) 0.71047(16) 0.3427(3) 0.0172(7) Uani 1 1 d . . . . .
C13 C 0.8881(3) 0.69575(17) 0.2464(3) 0.0205(7) Uani 1 1 d . U . . .
C19 C 0.7722(3) 0.41593(16) 0.1552(3) 0.0184(7) Uani 1 1 d . . . . .
H19 H 0.763152 0.375433 0.130884 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7302(3) 0.52008(16) 0.1244(3) 0.0184(7) Uani 1 1 d . . . . .
H17 H 0.691715 0.552009 0.077979 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8365(3) 0.65949(16) 0.6915(3) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.8727 0.633509 0.750824 0.021 Uiso 1 1 calc R U . . .
N5 N 0.3159(3) 0.21821(16) 1.0671(3) 0.0337(8) Uani 1 1 d . . . . .
N2 N 0.4462(3) 0.39945(15) 1.1195(3) 0.0314(8) Uani 1 1 d . . . . .
C7 C 0.7724(3) 0.70937(17) 0.7075(3) 0.0221(8) Uani 1 1 d . . . . .
H7 H 0.763067 0.71737 0.777437 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7150(3) 0.46168(17) 0.0861(3) 0.0210(8) Uani 1 1 d . . . . .
H18 H 0.666428 0.453151 0.014075 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4447(4) 0.36568(16) 1.0520(3) 0.0246(8) Uani 1 1 d . . . . .
N3 N 0.5553(5) 0.39433(17) 0.8058(3) 0.0530(12) Uani 1 1 d . U . . .
C8 C 0.7220(3) 0.74745(17) 0.6219(3) 0.0232(8) Uani 1 1 d . . . . .
H8 H 0.680175 0.782588 0.633123 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5107(4) 0.36199(18) 0.8524(3) 0.0338(10) Uani 1 1 d . U . . .
C9 C 0.7323(3) 0.73441(16) 0.5190(3) 0.0201(8) Uani 1 1 d . . . . .
H9 H 0.696777 0.76023 0.459264 0.024 Uiso 1 1 calc R U . . .
H1B H 0.528(2) 0.3519(18) 0.274(2) 0.024 Uiso 1 1 d D U . . .
H5B H 0.615(3) 0.4764(13) 0.368(3) 0.024 Uiso 1 1 d D U . . .
H20 H 0.888(4) 0.4001(18) 0.311(3) 0.024 Uiso 1 1 d . U . . .
H7B H 0.736(4) 0.4230(19) 0.688(3) 0.024 Uiso 1 1 d . U . . .
H2A H 0.538(3) 0.2286(10) 0.503(3) 0.024 Uiso 1 1 d D U . . .
H3A H 0.508(4) 0.3390(10) 0.546(3) 0.024 Uiso 1 1 d D U . . .
H2B H 0.6349(17) 0.2696(16) 0.524(3) 0.024 Uiso 1 1 d D U . . .
H7A H 0.656(2) 0.4088(17) 0.598(3) 0.024 Uiso 1 1 d D U . . .
H3B H 0.484(4) 0.3777(16) 0.624(2) 0.024 Uiso 1 1 d D U . . .
H6B H 0.963(3) 0.3886(16) 0.502(3) 0.024 Uiso 1 1 d D U . . .
H6A H 0.879(3) 0.3666(12) 0.552(3) 0.024 Uiso 1 1 d D U . . .
H4D H 0.632(3) 0.5384(16) 0.632(2) 0.024 Uiso 1 1 d D U . . .
H4C H 0.621(3) 0.5764(14) 0.543(2) 0.024 Uiso 1 1 d D U . . .
H4A H 0.556(4) 0.5345(12) 0.783(2) 0.024 Uiso 1 1 d D U . . .
H12 H 0.877(4) 0.7457(19) 0.370(3) 0.024 Uiso 1 1 d . U . . .
H14 H 0.888(4) 0.6257(18) 0.148(3) 0.024 Uiso 1 1 d . U . . .
H13 H 0.920(4) 0.7229(19) 0.211(3) 0.024 Uiso 1 1 d . U . . .
H5C H 0.661(3) 0.4138(8) 0.394(3) 0.024 Uiso 1 1 d D U . . .
H4F H 0.560(4) 0.4752(9) 0.761(3) 0.024 Uiso 1 1 d D U . . .
H1E H 0.6526(19) 0.3363(13) 0.316(3) 0.024 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 C1 1.977(3) . ?
Pd1 C1 1.977(3) 3_767 ?
Pd1 C21 2.005(4) . ?
Pd1 C21 2.005(4) 3_767 ?
Pd2 C5 1.986(4) . ?
Pd2 C4 1.994(4) . ?
Pd2 C3 1.992(5) . ?
Pd2 C2 2.002(4) . ?
Gd1 O5 2.373(2) . ?
Gd1 O4 2.385(2) . ?
Gd1 O6 2.411(2) . ?
Gd1 O1 2.439(2) . ?
Gd1 O2 2.446(2) . ?
Gd1 O3 2.455(2) . ?
Gd1 O7 2.478(2) . ?
Gd1 N1 2.477(3) . ?
Gd1 O3 2.607(2) 3_766 ?
O3 N8 1.356(3) . ?
O2 N7 1.327(3) . ?
O1 N6 1.339(3) . ?
O6 H6B 0.886(18) . ?
O6 H6A 0.874(18) . ?
O5 H5B 0.892(18) . ?
O5 H5C 0.896(17) . ?
O7 H7B 0.75(4) . ?
O7 H7A 0.878(19) . ?
O4 H4D 0.870(18) . ?
O4 H4C 0.874(18) . ?
O4S H4A 0.881(18) . ?
O4S H4F 0.919(18) . ?
O2S H2A 0.872(18) . ?
O2S H2B 0.867(18) . ?
O3S H3A 0.874(18) . ?
O3S H3B 0.864(18) . ?
N8 C20 1.347(4) . ?
N8 C16 1.360(4) . ?
N7 C15 1.360(4) . ?
N7 C11 1.368(4) . ?
C1 N1 1.153(4) . ?
N6 C6 1.348(4) . ?
N6 C10 1.367(4) . ?
O1S H1B 0.878(18) . ?
O1S H1E 0.866(17) . ?
C11 C12 1.371(5) . ?
C11 C10 1.477(4) . ?
C16 C17 1.382(5) . ?
C16 C15 1.482(5) . ?
C15 C14 1.380(5) . ?
C14 C13 1.381(5) . ?
C14 H14 0.92(4) . ?
N9 C21 1.147(5) . ?
N4 C4 1.153(5) . ?
C20 C19 1.382(5) . ?
C20 H20 0.97(4) . ?
C10 C9 1.389(5) . ?
C5 N5 1.160(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.86(4) . ?
C13 H13 0.89(4) . ?
C19 C18 1.384(5) . ?
C19 H19 0.95 . ?
C17 C18 1.383(5) . ?
C17 H17 0.95 . ?
C6 C7 1.380(5) . ?
C6 H6 0.95 . ?
N2 C2 1.143(5) . ?
C7 C8 1.375(5) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.146(6) . ?
C8 C9 1.391(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pd1 C1 180 . 3_767 ?
C1 Pd1 C21 91.18(14) . . ?
C1 Pd1 C21 88.82(14) 3_767 . ?
C1 Pd1 C21 88.82(14) . 3_767 ?
C1 Pd1 C21 91.17(14) 3_767 3_767 ?
C21 Pd1 C21 180.0(2) . 3_767 ?
C5 Pd2 C4 91.11(16) . . ?
C5 Pd2 C3 179.27(16) . . ?
C4 Pd2 C3 89.49(16) . . ?
C5 Pd2 C2 87.39(16) . . ?
C4 Pd2 C2 177.49(16) . . ?
C3 Pd2 C2 92.03(16) . . ?
O5 Gd1 O4 84.31(8) . . ?
O5 Gd1 O6 76.37(8) . . ?
O4 Gd1 O6 140.16(8) . . ?
O5 Gd1 O1 136.43(8) . . ?
O4 Gd1 O1 79.29(8) . . ?
O6 Gd1 O1 137.19(8) . . ?
O5 Gd1 O2 69.85(8) . . ?
O4 Gd1 O2 68.31(8) . . ?
O6 Gd1 O2 132.57(8) . . ?
O1 Gd1 O2 66.58(7) . . ?
O5 Gd1 O3 80.64(8) . . ?
O4 Gd1 O3 138.08(7) . . ?
O6 Gd1 O3 72.72(8) . . ?
O1 Gd1 O3 85.24(7) . . ?
O2 Gd1 O3 69.79(7) . . ?
O5 Gd1 O7 70.49(8) . . ?
O4 Gd1 O7 72.57(8) . . ?
O6 Gd1 O7 68.23(8) . . ?
O1 Gd1 O7 138.58(8) . . ?
O2 Gd1 O7 125.91(8) . . ?
O3 Gd1 O7 135.60(8) . . ?
O5 Gd1 N1 137.39(9) . . ?
O4 Gd1 N1 79.04(8) . . ?
O6 Gd1 N1 92.03(9) . . ?
O1 Gd1 N1 78.25(8) . . ?
O2 Gd1 N1 135.27(8) . . ?
O3 Gd1 N1 135.30(8) . . ?
O7 Gd1 N1 67.16(9) . . ?
O5 Gd1 O3 136.71(8) . 3_766 ?
O4 Gd1 O3 138.78(8) . 3_766 ?
O6 Gd1 O3 70.09(8) . 3_766 ?
O1 Gd1 O3 67.28(7) . 3_766 ?
O2 Gd1 O3 115.59(7) . 3_766 ?
O3 Gd1 O3 63.98(8) . 3_766 ?
O7 Gd1 O3 118.47(8) . 3_766 ?
N1 Gd1 O3 71.33(8) . 3_766 ?
N8 O3 Gd1 116.91(16) . . ?
N8 O3 Gd1 125.87(17) . 3_766 ?
Gd1 O3 Gd1 116.02(8) . 3_766 ?
N7 O2 Gd1 124.53(17) . . ?
N6 O1 Gd1 121.29(17) . . ?
Gd1 O6 H6B 127(2) . . ?
Gd1 O6 H6A 127(2) . . ?
H6B O6 H6A 105(2) . . ?
Gd1 O5 H5B 117(2) . . ?
Gd1 O5 H5C 129(2) . . ?
H5B O5 H5C 113(3) . . ?
Gd1 O7 H7B 125(3) . . ?
Gd1 O7 H7A 128(3) . . ?
H7B O7 H7A 103(4) . . ?
Gd1 O4 H4D 126(2) . . ?
Gd1 O4 H4C 124(2) . . ?
H4D O4 H4C 107(2) . . ?
H4A O4S H4F 98(2) . . ?
H2A O2S H2B 108(2) . . ?
H3A O3S H3B 108(3) . . ?
C20 N8 C16 121.0(3) . . ?
C20 N8 O3 119.4(3) . . ?
C16 N8 O3 119.5(3) . . ?
O2 N7 C15 119.2(3) . . ?
O2 N7 C11 120.3(3) . . ?
C15 N7 C11 120.4(3) . . ?
N1 C1 Pd1 177.4(3) . . ?
O1 N6 C6 118.8(3) . . ?
O1 N6 C10 119.6(3) . . ?
C6 N6 C10 121.6(3) . . ?
C1 N1 Gd1 177.8(3) . . ?
H1B O1S H1E 109(3) . . ?
N7 C11 C12 119.2(3) . . ?
N7 C11 C10 119.2(3) . . ?
C12 C11 C10 121.7(3) . . ?
N8 C16 C17 119.2(3) . . ?
N8 C16 C15 119.3(3) . . ?
C17 C16 C15 121.2(3) . . ?
N7 C15 C14 120.5(3) . . ?
N7 C15 C16 118.0(3) . . ?
C14 C15 C16 121.4(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120(3) . . ?
C13 C14 H14 120(3) . . ?
N8 C20 C19 120.7(3) . . ?
N8 C20 H20 115(2) . . ?
C19 C20 H20 124(2) . . ?
N6 C10 C9 119.2(3) . . ?
N6 C10 C11 117.8(3) . . ?
C9 C10 C11 122.7(3) . . ?
N4 C4 Pd2 177.8(4) . . ?
N5 C5 Pd2 177.4(4) . . ?
N9 C21 Pd1 179.1(3) . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 117(3) . . ?
C13 C12 H12 121(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 H13 121(3) . . ?
C12 C13 H13 121(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N6 C6 C7 120.1(3) . . ?
N6 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N2 C2 Pd2 177.1(4) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N3 C3 Pd2 179.9(5) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Gd2Pt3
_database_code_depnum_ccdc_archive 'CCDC 2152978'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2022-02-18T00:40:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 Gd2 N18 O22 Pt3'
_chemical_formula_sum            'C42 H54 Gd2 N18 O22 Pt3'
_chemical_formula_weight         2062.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4148(16)
_cell_length_b                   22.138(3)
_cell_length_c                   12.7885(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.140(3)
_cell_angle_gamma                90
_cell_volume                     3104.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18933
_cell_measurement_theta_min      2.615
_cell_measurement_theta_max      27.098
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_number            18933
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.615
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6835
_reflns_number_gt                4673
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6835
_refine_ls_number_parameters     454
_refine_ls_number_restraints     65
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.23

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT417_Gd2Pt3              
;
PROBLEM: Short Inter D-H..H-D H1E ..H5C . 2.00 Ang.
RESPONSE: This alert is related to the shorter than expected
distance between H-atoms of neighbouring water molecules.
This appears as the positions of H-atoms might be
not precisely determined, especially for the H-atoms (e.g. H1E) 
belonging to the weakly bonded water molecule of crystallization.
This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for the non-coordinated water molecules.
;
_vrf_PLAT420_Gd2Pt3              
;
PROBLEM: D-H Bond Without Acceptor O1S --H1E . Please Check
RESPONSE: The lack of easily noticeable acceptor for
the expected H-bond invlving O1S-H1E group is due to the
probably not precisely determined position of the indicated H-atom.
This is related to the non-negligible structural disorder
that exist in the structure as visualized by visibly larger
thermal ellipsoids for the non-coordinated water molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pt1 Pt 1 0.5 1 0.01150(10) Uani 1 2 d S . P . .
Pt2 Pt 0.43710(4) 0.30705(2) 0.92824(3) 0.02116(9) Uani 1 1 d . . . . .
Gd1 Gd 0.83282(3) 0.50060(2) 0.54533(3) 0.01004(9) Uani 1 1 d . . . . .
O3 O 0.9293(5) 0.4991(2) 0.3967(4) 0.0122(11) Uani 1 1 d . . . . .
O2 O 0.7353(5) 0.5744(2) 0.4048(4) 0.0110(12) Uani 1 1 d . . . . .
O1 O 0.9189(5) 0.6018(2) 0.5828(4) 0.0128(12) Uani 1 1 d . . . . .
O6 O 0.9071(5) 0.3989(2) 0.5347(5) 0.0169(13) Uani 1 1 d D . . . .
O5 O 0.6753(5) 0.4544(2) 0.4080(5) 0.0151(12) Uani 1 1 d D . . . .
O7 O 0.7261(5) 0.4255(3) 0.6287(5) 0.0154(13) Uani 1 1 d D . . . .
O4 O 0.6701(5) 0.5519(3) 0.5906(5) 0.0156(13) Uani 1 1 d D . . . .
O4S O 0.5442(5) 0.5118(2) 0.7275(4) 0.0162(13) Uani 1 1 d D . . . .
O2S O 0.5540(6) 0.2669(3) 0.4975(5) 0.0213(14) Uani 1 1 d D . . . .
O3S O 0.4936(5) 0.3771(2) 0.5571(5) 0.0168(13) Uani 1 1 d D . . . .
N8 N 0.8573(6) 0.4875(3) 0.2950(5) 0.0130(15) Uani 1 1 d . . . . .
N7 N 0.7972(6) 0.6131(3) 0.3610(5) 0.0125(14) Uani 1 1 d . . . . .
C1 C 0.9371(7) 0.4996(4) 0.8389(6) 0.0121(15) Uani 1 1 d . . . . .
N6 N 0.8506(6) 0.6488(3) 0.5953(5) 0.0122(14) Uani 1 1 d . . . . .
N1 N 0.9045(6) 0.5007(3) 0.7465(5) 0.0181(15) Uani 1 1 d . . . . .
O1S O 0.5862(7) 0.3445(3) 0.3334(5) 0.0323(17) Uani 1 1 d D U . . .
C11 C 0.8206(7) 0.6706(3) 0.4021(6) 0.0127(17) Uani 1 1 d . U . . .
C16 C 0.8045(7) 0.5340(4) 0.2321(6) 0.0137(18) Uani 1 1 d . . . . .
C15 C 0.8301(8) 0.5969(3) 0.2711(6) 0.0124(17) Uani 1 1 d . . . . .
C14 C 0.8750(8) 0.6392(4) 0.2141(7) 0.0167(19) Uani 1 1 d . . . . .
N9 N 0.9956(8) 0.3578(3) 1.0060(6) 0.0237(17) Uani 1 1 d . . . . .
N4 N 0.3968(7) 0.2139(3) 0.7362(7) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.8428(8) 0.4303(4) 0.2592(7) 0.0141(18) Uani 1 1 d . . . . .
C10 C 0.7978(7) 0.6852(4) 0.5076(6) 0.0146(17) Uani 1 1 d . . . . .
C4 C 0.4135(8) 0.2472(4) 0.8068(7) 0.021(2) Uani 1 1 d . U . . .
C5 C 0.3541(8) 0.2521(4) 1.0068(7) 0.0188(19) Uani 1 1 d . U . . .
C21 C 0.9973(9) 0.4096(4) 1.0043(7) 0.0207(19) Uani 1 1 d . . . . .
C12 C 0.8682(9) 0.7129(4) 0.3474(7) 0.0182(19) Uani 1 1 d . . . . .
C13 C 0.8926(8) 0.6976(4) 0.2518(7) 0.0183(18) Uani 1 1 d . U . . .
C19 C 0.7734(8) 0.4176(4) 0.1568(7) 0.0159(18) Uani 1 1 d . . . . .
H19 H 0.7629 0.3768 0.1329 0.019 Uiso 1 1 calc R U . . .
C17 C 0.7341(8) 0.5226(4) 0.1268(7) 0.021(2) Uani 1 1 d . . . . .
H17 H 0.6964 0.5552 0.0815 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8381(8) 0.6607(4) 0.6937(6) 0.0153(18) Uani 1 1 d . . . . .
H6 H 0.8735 0.6344 0.7527 0.018 Uiso 1 1 calc R U . . .
N5 N 0.3104(8) 0.2209(4) 1.0561(8) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4531(8) 0.3991(3) 1.1173(6) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.7742(8) 0.7110(4) 0.7106(7) 0.022(2) Uani 1 1 d . . . . .
H7 H 0.766 0.7194 0.7811 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7181(8) 0.4633(4) 0.0868(7) 0.018(2) Uani 1 1 d . . . . .
H18 H 0.671 0.4549 0.0145 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4511(9) 0.3662(4) 1.0492(7) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.5741(10) 0.3937(4) 0.8085(7) 0.046(2) Uani 1 1 d . U . . .
C8 C 0.7226(9) 0.7489(4) 0.6253(7) 0.024(2) Uani 1 1 d . . . . .
H8 H 0.6795 0.784 0.6364 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5245(10) 0.3624(4) 0.8520(8) 0.031(2) Uani 1 1 d . U . . .
C9 C 0.7340(8) 0.7356(4) 0.5238(7) 0.0199(19) Uani 1 1 d . . . . .
H9 H 0.6977 0.7613 0.4642 0.024 Uiso 1 1 calc R U . . .
H1B H 0.528(4) 0.356(4) 0.274(4) 0.024 Uiso 1 1 d D U . . .
H5B H 0.618(5) 0.481(2) 0.376(6) 0.024 Uiso 1 1 d D U . . .
H20 H 0.889(8) 0.400(4) 0.310(7) 0.024 Uiso 1 1 d . U . . .
H7B H 0.733(8) 0.423(4) 0.703(7) 0.024 Uiso 1 1 d . U . . .
H2A H 0.540(6) 0.2274(12) 0.500(7) 0.024 Uiso 1 1 d D U . . .
H3A H 0.518(7) 0.3387(15) 0.557(6) 0.024 Uiso 1 1 d D U . . .
H2B H 0.635(2) 0.270(3) 0.525(7) 0.024 Uiso 1 1 d D U . . .
H7A H 0.647(3) 0.415(4) 0.603(6) 0.024 Uiso 1 1 d D U . . .
H3B H 0.471(8) 0.379(3) 0.618(4) 0.024 Uiso 1 1 d D U . . .
H6B H 0.959(6) 0.389(3) 0.496(6) 0.024 Uiso 1 1 d D U . . .
H6A H 0.882(7) 0.3628(18) 0.552(7) 0.024 Uiso 1 1 d D U . . .
H4D H 0.633(6) 0.547(4) 0.643(5) 0.024 Uiso 1 1 d D U . . .
H4C H 0.619(6) 0.576(3) 0.544(5) 0.024 Uiso 1 1 d D U . . .
H4A H 0.530(8) 0.530(3) 0.785(4) 0.024 Uiso 1 1 d D U . . .
H12 H 0.884(8) 0.749(4) 0.374(7) 0.024 Uiso 1 1 d . U . . .
H14 H 0.895(8) 0.631(4) 0.160(7) 0.024 Uiso 1 1 d . U . . .
H13 H 0.928(8) 0.729(4) 0.218(7) 0.024 Uiso 1 1 d . U . . .
H5C H 0.644(6) 0.4152(13) 0.398(6) 0.024 Uiso 1 1 d D U . . .
H4F H 0.551(8) 0.4727(13) 0.754(6) 0.024 Uiso 1 1 d D U . . .
H1E H 0.652(3) 0.342(3) 0.309(5) 0.024 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.985(7) . ?
Pt1 C1 1.985(7) 3_767 ?
Pt1 C21 2.003(9) . ?
Pt1 C21 2.003(9) 3_767 ?
Pt2 C5 1.979(9) . ?
Pt2 C2 1.999(9) . ?
Pt2 C4 2.003(9) . ?
Pt2 C3 1.997(11) . ?
Gd1 O5 2.368(6) . ?
Gd1 O4 2.382(5) . ?
Gd1 O6 2.422(5) . ?
Gd1 O1 2.439(5) . ?
Gd1 O3 2.447(5) . ?
Gd1 O2 2.454(5) . ?
Gd1 N1 2.474(6) . ?
Gd1 O7 2.472(6) . ?
Gd1 O3 2.609(5) 3_766 ?
O3 N8 1.357(8) . ?
O3 Gd1 2.609(5) 3_766 ?
O2 N7 1.329(8) . ?
O1 N6 1.336(8) . ?
O6 H6B 0.89(2) . ?
O6 H6A 0.89(2) . ?
O5 H5B 0.89(2) . ?
O5 H5C 0.93(2) . ?
O7 H7B 0.93(9) . ?
O7 H7A 0.90(2) . ?
O4 H4D 0.90(2) . ?
O4 H4C 0.89(2) . ?
O4S H4A 0.89(2) . ?
O4S H4F 0.93(2) . ?
O2S H2A 0.89(2) . ?
O2S H2B 0.90(2) . ?
O3S H3A 0.90(2) . ?
O3S H3B 0.89(2) . ?
N8 C20 1.340(10) . ?
N8 C16 1.342(10) . ?
N7 C15 1.354(9) . ?
N7 C11 1.377(10) . ?
C1 N1 1.135(9) . ?
N6 C6 1.331(10) . ?
N6 C10 1.377(10) . ?
O1S H1B 0.90(2) . ?
O1S H1E 0.89(2) . ?
C11 C12 1.368(11) . ?
C11 C10 1.479(11) . ?
C16 C17 1.385(11) . ?
C16 C15 1.481(11) . ?
C15 C14 1.370(11) . ?
C14 C13 1.375(12) . ?
C14 H14 0.80(9) . ?
N9 C21 1.146(11) . ?
N4 C4 1.140(11) . ?
C20 C19 1.359(11) . ?
C20 H20 0.98(9) . ?
C10 C9 1.379(11) . ?
C5 N5 1.140(11) . ?
C12 C13 1.371(12) . ?
C12 H12 0.87(9) . ?
C13 H13 0.96(9) . ?
C19 C18 1.382(11) . ?
C19 H19 0.95 . ?
C17 C18 1.403(12) . ?
C17 H17 0.95 . ?
C6 C7 1.381(11) . ?
C6 H6 0.95 . ?
N2 C2 1.131(11) . ?
C7 C8 1.373(12) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.133(12) . ?
C8 C9 1.372(12) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180 . 3_767 ?
C1 Pt1 C21 91.1(3) . . ?
C1 Pt1 C21 88.9(3) 3_767 . ?
C1 Pt1 C21 88.9(3) . 3_767 ?
C1 Pt1 C21 91.1(3) 3_767 3_767 ?
C21 Pt1 C21 180 . 3_767 ?
C5 Pt2 C2 87.5(4) . . ?
C5 Pt2 C4 90.4(4) . . ?
C2 Pt2 C4 176.9(4) . . ?
C5 Pt2 C3 178.6(4) . . ?
C2 Pt2 C3 91.9(4) . . ?
C4 Pt2 C3 90.3(4) . . ?
O5 Gd1 O4 84.5(2) . . ?
O5 Gd1 O6 76.2(2) . . ?
O4 Gd1 O6 139.95(19) . . ?
O5 Gd1 O1 136.38(18) . . ?
O4 Gd1 O1 79.23(19) . . ?
O6 Gd1 O1 137.40(19) . . ?
O5 Gd1 O3 80.25(19) . . ?
O4 Gd1 O3 138.14(18) . . ?
O6 Gd1 O3 72.77(18) . . ?
O1 Gd1 O3 85.50(18) . . ?
O5 Gd1 O2 69.40(18) . . ?
O4 Gd1 O2 68.59(18) . . ?
O6 Gd1 O2 132.20(18) . . ?
O1 Gd1 O2 66.98(17) . . ?
O3 Gd1 O2 69.56(17) . . ?
O5 Gd1 N1 137.3(2) . . ?
O4 Gd1 N1 78.6(2) . . ?
O6 Gd1 N1 92.3(2) . . ?
O1 Gd1 N1 78.2(2) . . ?
O3 Gd1 N1 135.9(2) . . ?
O2 Gd1 N1 135.5(2) . . ?
O5 Gd1 O7 70.5(2) . . ?
O4 Gd1 O7 72.85(19) . . ?
O6 Gd1 O7 67.72(19) . . ?
O1 Gd1 O7 138.86(18) . . ?
O3 Gd1 O7 135.06(18) . . ?
O2 Gd1 O7 125.87(19) . . ?
N1 Gd1 O7 67.2(2) . . ?
O5 Gd1 O3 136.66(18) . 3_766 ?
O4 Gd1 O3 138.62(19) . 3_766 ?
O6 Gd1 O3 70.45(19) . 3_766 ?
O1 Gd1 O3 67.12(17) . 3_766 ?
O3 Gd1 O3 64.09(19) . 3_766 ?
O2 Gd1 O3 115.52(17) . 3_766 ?
N1 Gd1 O3 71.79(19) . 3_766 ?
O7 Gd1 O3 118.57(18) . 3_766 ?
N8 O3 Gd1 117.7(4) . . ?
N8 O3 Gd1 125.3(4) . 3_766 ?
Gd1 O3 Gd1 115.91(19) . 3_766 ?
N7 O2 Gd1 123.5(4) . . ?
N6 O1 Gd1 121.5(4) . . ?
Gd1 O6 H6B 123(5) . . ?
Gd1 O6 H6A 133(5) . . ?
H6B O6 H6A 103(3) . . ?
Gd1 O5 H5B 111(5) . . ?
Gd1 O5 H5C 133(4) . . ?
H5B O5 H5C 110(3) . . ?
Gd1 O7 H7B 125(6) . . ?
Gd1 O7 H7A 125(6) . . ?
H7B O7 H7A 99(8) . . ?
Gd1 O4 H4D 133(5) . . ?
Gd1 O4 H4C 122(4) . . ?
H4D O4 H4C 103(3) . . ?
H4A O4S H4F 97(3) . . ?
H2A O2S H2B 104(3) . . ?
H3A O3S H3B 103(3) . . ?
C20 N8 C16 121.9(7) . . ?
C20 N8 O3 119.4(6) . . ?
C16 N8 O3 118.7(6) . . ?
O2 N7 C15 119.6(6) . . ?
O2 N7 C11 120.4(6) . . ?
C15 N7 C11 119.9(7) . . ?
N1 C1 Pt1 177.6(8) . . ?
C6 N6 O1 119.2(7) . . ?
C6 N6 C10 121.0(7) . . ?
O1 N6 C10 119.8(6) . . ?
C1 N1 Gd1 178.7(7) . . ?
H1B O1S H1E 103(3) . . ?
C12 C11 N7 120.1(7) . . ?
C12 C11 C10 120.9(7) . . ?
N7 C11 C10 119.0(7) . . ?
N8 C16 C17 119.0(8) . . ?
N8 C16 C15 120.4(7) . . ?
C17 C16 C15 120.3(8) . . ?
N7 C15 C14 120.3(7) . . ?
N7 C15 C16 117.3(7) . . ?
C14 C15 C16 122.1(7) . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 117(7) . . ?
C15 C14 H14 123(7) . . ?
N8 C20 C19 120.6(8) . . ?
N8 C20 H20 115(5) . . ?
C19 C20 H20 125(5) . . ?
C9 C10 N6 118.8(7) . . ?
C9 C10 C11 123.2(7) . . ?
N6 C10 C11 117.9(7) . . ?
N4 C4 Pt2 177.9(9) . . ?
N5 C5 Pt2 176.9(8) . . ?
N9 C21 Pt1 179.5(9) . . ?
C11 C12 C13 119.7(8) . . ?
C11 C12 H12 121(6) . . ?
C13 C12 H12 120(6) . . ?
C12 C13 C14 120.0(8) . . ?
C12 C13 H13 116(5) . . ?
C14 C13 H13 124(5) . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C16 C17 C18 120.4(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N6 C6 C7 120.6(8) . . ?
N6 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 119.8(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C19 C18 C17 117.4(7) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
N2 C2 Pt2 176.6(9) . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N3 C3 Pt2 179.8(9) . . ?
C8 C9 C10 120.6(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N4 0.95 2.64 3.269(11) 123.9 4_665
C9 H9 N4 0.95 2.55 3.432(12) 154.8 3_666
O1S H1B N2 0.90(2) 2.17(4) 3.012(10) 156(7) 1_554
O5 H5B O4S 0.89(2) 1.96(5) 2.726(8) 143(6) 3_666
C20 H20 O1 0.98(9) 2.24(9) 2.988(10) 133(7) 3_766
C20 H20 N4 0.98(9) 2.71(9) 3.279(11) 117(6) 4_665
O2S H2A N9 0.89(2) 1.96(2) 2.851(9) 175(7) 4_565
O3S H3A O2S 0.90(2) 1.86(3) 2.702(8) 156(7) .
O2S H2B N5 0.90(2) 1.94(3) 2.826(10) 169(8) 4_665
O7 H7A O3S 0.90(2) 1.89(3) 2.771(8) 168(8) .
O3S H3B O2 0.89(2) 2.51(7) 2.987(8) 114(6) 3_666
O3S H3B N3 0.89(2) 2.41(6) 3.110(10) 135(7) .
O6 H6B O1 0.89(2) 1.95(3) 2.804(8) 160(6) 3_766
O6 H6A N5 0.89(2) 2.03(3) 2.915(10) 168(8) 4_665
O4 H4D O4S 0.90(2) 1.85(4) 2.706(8) 160(8) .
O4 H4C O3S 0.89(2) 1.86(2) 2.750(8) 177(9) 3_666
O4S H4A N2 0.89(2) 1.99(4) 2.793(9) 150(7) 3_667
C14 H14 N9 0.80(9) 2.76(9) 3.525(11) 160(9) 3_766
O5 H5C O1S 0.93(2) 1.81(3) 2.705(9) 161(7) .
O4S H4F N3 0.93(2) 1.87(2) 2.797(10) 177(8) .



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Tb2Pt3
_database_code_depnum_ccdc_archive 'CCDC 2152976'
loop_
_audit_author_name
_audit_author_address
'Maciej Wyczesany'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_date             2022-02-17T23:20:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H54 N18 O22 Pt3 Tb2'
_chemical_formula_sum            'C42 H54 N18 O22 Pt3 Tb2'
_chemical_formula_weight         2066.14

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.542(4)
_cell_length_b                   22.358(9)
_cell_length_c                   12.815(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.046(8)
_cell_angle_gamma                90
_cell_volume                     3178(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15092
_cell_measurement_theta_min      2.587
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2787
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_number            15092
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_coverage         0
_reflns_number_total             5487
_reflns_number_gt                3337
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+410.7144P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5487
_refine_ls_number_parameters     451
_refine_ls_number_restraints     71
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.2783
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.322
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.382

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_vrf_PLAT971_Tb2Pt3              
;
PROBLEM: 
Check Calcd Resid. Dens. 1.03Ang From Pt1 4.12 eA-3 
Check Calcd Resid. Dens. 0.98Ang From Tb1 3.42 eA-3
 
Check Calcd Resid. Dens. 0.91Ang From Tb1 3.28 eA-3
Check Calcd Resid. Dens. 1.23Ang From Pt2 2.60 eA-3
RESPONSE: This residual density, as well the other detected relatively high 
residual densities, cannot be assigned to the specific atom
as they are situated very close to the heavy atoms (Pt or Tb). Their appearence is due 
to the structural disorder related to the relatively low quality of the crystal
when compared with the crystals of the other members of presented family of compounds.
However, it was the best crystal that could be found from the syntheses.
;
_vrf_PLAT245_Tb2Pt3              
;
PROBLEM: 
U(iso) H1B Smaller than U(eq) O1S by 0.095 Ang**2
U(iso) H1E Smaller than U(eq) O1S by 0.095 Ang**2
RESPONSE: These unexpectedly smaller values of U(iso) for H1B/H1E in comparison
to the U(eq) for O1S (and other similar alerts) is due to the significant 
structural disorder of weakly bonded water molecules that appeared in the 
structure due to the relatively low quality of the crystal for this material. 
In general, the crystals for this compound were of a much lower quality 
that the crystals of the other members of reported
family of materials. However, it was the best accessible crystal that
could be found from the syntheses of this compound.
;
_vrf_PLAT342_Tb2Pt3              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.05143 Ang.
RESPONSE: This alert level B is due to the significant structural
disorder that appeared for this structure. It gives the larger
than usual uncertainty in the positions and thermal ellipsoids 
of the carbon atoms affecting the precision of C-C bonds.
The structural disorder is related to the relatively low
quality of the crystals for this material. We present here the
data for the best quality crystals that could be found for this compound.
;
_vrf_PLAT973_Tb2Pt3              
;
PROBLEM: Check Calcd Positive Resid. Density on Tb1 1.73 eA-3
RESPONSE: This residual density, as well the other detected relatively high 
residual densities, cannot be assigned to the specific atom
as they are situated very close to the heavy atoms (Pt or Tb). Their appearence is due 
to the structural disorder related to the relatively low quality of the crystal
when compared with the crystals of the other members of presented family of compounds.
However, it was the best crystal that could be found from the syntheses.
;
_vrf_PLAT417_Tb2Pt3              
;
PROBLEM: Short Inter D-H..H-D H4A ..H5B . 1.80 Ang.
RESPONSE: The unusually short distance between hydrogen atoms is due to 
the relatively large uncertainty of their determined positions.
This uncertainty is related to the significant structural disorder
of the structure, especially in the part related to the weakly bonded
solvent molecules. 
;
_vrf_PLAT420_Tb2Pt3              
;
PROBLEM: D-H Bond Without Acceptor O1S --H1E . Please Check
RESPONSE: This alert level B shows that there is no specific
acceptor for the hydrogen bonds involving indicated H-atom.
This alert can be due to the not ideally determined position
of the related H-atom that could happen due to the relatively
large structural disorder of the structure. In general, the crystals 
for this compound were of a much lower quality 
that the crystals of the other members of reported
family of materials. However, it was the best accessible crystal that
could be found from the syntheses of this compound.
;
_vrf_PLAT972_Tb2Pt3              
;
PROBLEM: Check Calcd Resid. Dens. 1.99Ang From C2 -2.77 eA-3
RESPONSE: This negative residual density can be related to the
relatively large structural disorder of the structure which affects
the both negative as well as positive residual densities remaining 
after assigning all the chemically expected atoms. In general, this
compound gives the relatively low quality of the crystals
when compared with the crystals of the other members of presented family of compounds.
However, it was the best crystal that could be found from the syntheses.
;


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pt1 Pt 1 0.5 1 0.0340(4) Uani 1 2 d S . P . .
Pt2 Pt 0.43164(15) 0.30632(7) 0.92916(13) 0.0617(5) Uani 1 1 d . . . . .
Tb1 Tb 0.83336(12) 0.50109(7) 0.54593(10) 0.0292(4) Uani 1 1 d D . . . .
O3 O 0.9309(18) 0.4994(10) 0.3982(14) 0.038(5) Uani 1 1 d . . . . .
O2 O 0.7359(18) 0.5733(8) 0.4069(16) 0.033(5) Uani 1 1 d . . . . .
O1 O 0.9218(19) 0.5999(9) 0.5849(15) 0.036(5) Uani 1 1 d . . . . .
O6 O 0.899(2) 0.4013(10) 0.531(2) 0.054(6) Uani 1 1 d D . . . .
O5 O 0.6739(19) 0.4554(11) 0.4103(17) 0.045(5) Uani 1 1 d D . . . .
O7 O 0.723(2) 0.4256(11) 0.6284(19) 0.055(6) Uani 1 1 d D . . . .
O4 O 0.670(2) 0.5503(11) 0.5910(18) 0.048(6) Uani 1 1 d D . . . .
O4S O 0.543(2) 0.5117(12) 0.7316(18) 0.054(6) Uani 1 1 d D . . . .
O2S O 0.557(3) 0.2665(14) 0.497(4) 0.106(13) Uani 1 1 d D . . . .
O3S O 0.494(3) 0.3769(12) 0.557(2) 0.065(7) Uani 1 1 d D . . . .
N8 N 0.853(2) 0.4883(10) 0.2946(19) 0.032(5) Uani 1 1 d . . . . .
N7 N 0.801(2) 0.6127(12) 0.363(2) 0.041(6) Uani 1 1 d . . . . .
C1 C 0.936(3) 0.4991(15) 0.842(2) 0.042(7) Uani 1 1 d . . . . .
N6 N 0.849(2) 0.6462(12) 0.597(2) 0.042(6) Uani 1 1 d . . . . .
N1 N 0.902(3) 0.5006(15) 0.748(2) 0.053(7) Uani 1 1 d . . . . .
O1S O 0.587(5) 0.347(3) 0.337(4) 0.157(18) Uani 1 1 d D U . . .
C11 C 0.822(3) 0.6681(13) 0.404(2) 0.032(6) Uani 1 1 d . U . . .
C16 C 0.803(3) 0.5352(14) 0.232(2) 0.039(8) Uani 1 1 d . . . . .
C15 C 0.831(3) 0.5973(13) 0.274(2) 0.033(7) Uani 1 1 d . . . . .
C14 C 0.876(3) 0.6385(18) 0.218(2) 0.050(9) Uani 1 1 d D . . . .
N9 N 0.995(4) 0.3603(17) 1.007(3) 0.090(13) Uani 1 1 d . . . . .
N4 N 0.393(4) 0.213(2) 0.736(4) 0.109(17) Uani 1 1 d . . . . .
C20 C 0.837(3) 0.4326(15) 0.261(3) 0.046(9) Uani 1 1 d . . . . .
H20 H 0.8694 0.4008 0.3091 0.055 Uiso 1 1 calc DR U . . .
C10 C 0.802(3) 0.6820(12) 0.513(2) 0.038(8) Uani 1 1 d . . . . .
C4 C 0.406(4) 0.247(2) 0.811(4) 0.072(12) Uani 1 1 d . U . . .
C5 C 0.358(4) 0.250(2) 1.011(4) 0.068(11) Uani 1 1 d . U . . .
C21 C 0.996(4) 0.4109(13) 1.003(3) 0.050(9) Uani 1 1 d . . . . .
C12 C 0.868(3) 0.7089(13) 0.348(3) 0.043(8) Uani 1 1 d D . . . .
C13 C 0.896(4) 0.6981(17) 0.254(3) 0.053(9) Uani 1 1 d . . . . .
C19 C 0.775(3) 0.4205(18) 0.155(3) 0.060(11) Uani 1 1 d . . . . .
H19 H 0.7587 0.3801 0.1326 0.072 Uiso 1 1 calc R U . . .
C17 C 0.728(4) 0.523(2) 0.127(4) 0.074(12) Uani 1 1 d . U . . .
H17 H 0.6746 0.5528 0.0876 0.088 Uiso 1 1 calc R U . . .
C6 C 0.842(3) 0.6578(17) 0.699(3) 0.049(9) Uani 1 1 d . . . . .
H6 H 0.8797 0.6328 0.7586 0.059 Uiso 1 1 calc R U . . .
N5 N 0.314(4) 0.217(2) 1.057(4) 0.103(15) Uani 1 1 d . . . . .
N2 N 0.448(5) 0.4005(18) 1.116(3) 0.106(16) Uani 1 1 d . . . . .
C7 C 0.776(4) 0.708(2) 0.711(3) 0.066(12) Uani 1 1 d . . . . .
H7 H 0.7725 0.7178 0.7829 0.079 Uiso 1 1 calc R U . . .
C18 C 0.734(4) 0.466(2) 0.082(3) 0.074(13) Uani 1 1 d . . . . .
H18 H 0.7119 0.4593 0.0055 0.089 Uiso 1 1 calc R U . . .
C2 C 0.439(4) 0.3644(19) 1.053(3) 0.075(14) Uani 1 1 d . . . . .
N3 N 0.573(5) 0.393(3) 0.812(4) 0.131(18) Uani 1 1 d . U . . .
C8 C 0.720(4) 0.744(2) 0.634(4) 0.074(12) Uani 1 1 d . . . . .
H8 H 0.6714 0.7755 0.6485 0.088 Uiso 1 1 calc R U . . .
C3 C 0.497(5) 0.364(3) 0.852(5) 0.102(17) Uani 1 1 d . U . . .
C9 C 0.731(3) 0.7346(13) 0.525(3) 0.053(10) Uani 1 1 d . . . . .
H9 H 0.6942 0.7605 0.4665 0.063 Uiso 1 1 calc R U . . .
H1B H 0.55(2) 0.339(16) 0.266(9) 0.063 Uiso 1 1 d D U . . .
H5B H 0.68(3) 0.478(12) 0.354(14) 0.063 Uiso 1 1 d D U . . .
H7B H 0.74(2) 0.429(17) 0.701(4) 0.063 Uiso 1 1 d D U . . .
H2A H 0.55(2) 0.233(9) 0.46(2) 0.063 Uiso 1 1 d D U . . .
H3A H 0.47(3) 0.339(5) 0.54(2) 0.063 Uiso 1 1 d D U . . .
H2B H 0.638(5) 0.269(14) 0.52(3) 0.063 Uiso 1 1 d D U . . .
H7A H 0.642(3) 0.424(17) 0.61(2) 0.063 Uiso 1 1 d D U . . .
H3B H 0.46(3) 0.382(13) 0.614(18) 0.063 Uiso 1 1 d D U . . .
H6B H 0.958(19) 0.386(4) 0.51(2) 0.063 Uiso 1 1 d D U . . .
H6A H 0.865(19) 0.3680(12) 0.55(3) 0.063 Uiso 1 1 d D U . . .
H4D H 0.631(16) 0.541(13) 0.641(16) 0.063 Uiso 1 1 d D U . . .
H4C H 0.618(17) 0.575(11) 0.547(11) 0.063 Uiso 1 1 d D U . . .
H4A H 0.470(13) 0.520(15) 0.74(2) 0.063 Uiso 1 1 d D U . . .
H12 H 0.89(3) 0.751(6) 0.38(3) 0.063 Uiso 1 1 d D U . . .
H14 H 0.90(3) 0.634(16) 0.147(14) 0.063 Uiso 1 1 d D U . . .
H13 H 0.96(3) 0.730(17) 0.24(3) 0.063 Uiso 1 1 d . U . . .
H5C H 0.61(2) 0.427(11) 0.38(2) 0.063 Uiso 1 1 d D U . . .
H4F H 0.57(2) 0.492(14) 0.799(13) 0.063 Uiso 1 1 d D U . . .
H1E H 0.664(8) 0.342(5) 0.33(2) 0.063 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pt1 C1 1.96(3) 3_767 ?
Pt1 C1 1.96(3) . ?
Pt1 C21 1.99(3) . ?
Pt1 C21 1.99(3) 3_767 ?
Pt2 C3 1.90(6) . ?
Pt2 C4 1.97(5) . ?
Pt2 C5 1.98(5) . ?
Pt2 C2 2.03(4) . ?
Tb1 O5 2.38(2) . ?
Tb1 O4 2.39(2) . ?
Tb1 O6 2.38(2) . ?
Tb1 O1 2.43(2) . ?
Tb1 O2 2.437(19) . ?
Tb1 O3 2.456(19) . ?
Tb1 N1 2.49(3) . ?
Tb1 O7 2.52(2) . ?
Tb1 O3 2.61(2) 3_766 ?
Tb1 H6A 3.00(2) . ?
Tb1 H4C 3.00(2) . ?
O3 N8 1.41(3) . ?
O3 Tb1 2.61(2) 3_766 ?
O2 N7 1.37(3) . ?
O1 N6 1.37(3) . ?
O6 H6B 0.90(2) . ?
O6 H6A 0.90(2) . ?
O5 H5B 0.90(2) . ?
O5 H5C 0.94(2) . ?
O7 H7B 0.90(2) . ?
O7 H7A 0.90(2) . ?
O4 H4D 0.90(2) . ?
O4 H4C 0.90(2) . ?
O4S H4A 0.90(2) . ?
O4S H4F 0.94(2) . ?
O2S H2A 0.90(2) . ?
O2S H2B 0.90(2) . ?
O3S H3A 0.90(2) . ?
O3S H3B 0.90(2) . ?
N8 C20 1.31(4) . ?
N8 C16 1.35(4) . ?
N7 C15 1.34(4) . ?
N7 C11 1.34(4) . ?
C1 N1 1.16(4) . ?
N6 C10 1.33(4) . ?
N6 C6 1.35(4) . ?
O1S H1B 0.90(2) . ?
O1S H1E 0.90(2) . ?
C11 C12 1.36(4) . ?
C11 C10 1.50(4) . ?
C16 C17 1.41(5) . ?
C16 C15 1.49(4) . ?
C15 C14 1.35(4) . ?
C14 C13 1.41(5) . ?
C14 H14 1.00(2) . ?
N9 C21 1.13(4) . ?
N4 C4 1.19(5) . ?
C20 C19 1.37(4) . ?
C20 H20 0.95 . ?
C10 C9 1.47(4) . ?
C5 N5 1.14(6) . ?
C12 C13 1.36(5) . ?
C12 H12 1.00(2) . ?
C13 H13 1.0(4) . ?
C19 C18 1.37(6) . ?
C19 H19 0.95 . ?
C17 C18 1.42(6) . ?
C17 H17 0.95 . ?
C6 C7 1.40(5) . ?
C6 H6 0.95 . ?
N2 C2 1.13(5) . ?
C7 C8 1.29(6) . ?
C7 H7 0.95 . ?
C18 H18 0.95 . ?
N3 C3 1.30(7) . ?
C8 C9 1.45(6) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?

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
C1 Pt1 C1 180 3_767 . ?
C1 Pt1 C21 89.7(14) 3_767 . ?
C1 Pt1 C21 90.3(14) . . ?
C1 Pt1 C21 90.3(14) 3_767 3_767 ?
C1 Pt1 C21 89.7(14) . 3_767 ?
C21 Pt1 C21 179.999(11) . 3_767 ?
C3 Pt2 C4 93(2) . . ?
C3 Pt2 C5 177(2) . . ?
C4 Pt2 C5 89.1(19) . . ?
C3 Pt2 C2 92(2) . . ?
C4 Pt2 C2 174(2) . . ?
C5 Pt2 C2 86(2) . . ?
O5 Tb1 O4 82.7(8) . . ?
O5 Tb1 O6 74.8(8) . . ?
O4 Tb1 O6 137.9(8) . . ?
O5 Tb1 O1 137.4(7) . . ?
O4 Tb1 O1 81.1(8) . . ?
O6 Tb1 O1 138.1(8) . . ?
O5 Tb1 O2 69.1(8) . . ?
O4 Tb1 O2 68.6(7) . . ?
O6 Tb1 O2 130.9(8) . . ?
O1 Tb1 O2 68.3(6) . . ?
O5 Tb1 O3 81.8(7) . . ?
O4 Tb1 O3 139.0(7) . . ?
O6 Tb1 O3 72.5(8) . . ?
O1 Tb1 O3 85.2(7) . . ?
O2 Tb1 O3 70.3(7) . . ?
O5 Tb1 N1 135.7(9) . . ?
O4 Tb1 N1 78.2(9) . . ?
O6 Tb1 N1 93.6(10) . . ?
O1 Tb1 N1 78.2(8) . . ?
O2 Tb1 N1 135.5(9) . . ?
O3 Tb1 N1 136.0(8) . . ?
O5 Tb1 O7 68.9(8) . . ?
O4 Tb1 O7 71.5(9) . . ?
O6 Tb1 O7 67.3(9) . . ?
O1 Tb1 O7 139.2(7) . . ?
O2 Tb1 O7 124.5(8) . . ?
O3 Tb1 O7 135.0(8) . . ?
N1 Tb1 O7 67.2(9) . . ?
O5 Tb1 O3 137.1(7) . 3_766 ?
O4 Tb1 O3 140.1(8) . 3_766 ?
O6 Tb1 O3 71.8(8) . 3_766 ?
O1 Tb1 O3 66.5(7) . 3_766 ?
O2 Tb1 O3 116.0(7) . 3_766 ?
O3 Tb1 O3 63.1(7) . 3_766 ?
N1 Tb1 O3 73.0(8) . 3_766 ?
O7 Tb1 O3 119.4(8) . 3_766 ?
N8 O3 Tb1 114.7(15) . . ?
N8 O3 Tb1 127.3(15) . 3_766 ?
Tb1 O3 Tb1 116.9(7) . 3_766 ?
N7 O2 Tb1 122.1(15) . . ?
N6 O1 Tb1 118.4(17) . . ?
Tb1 O6 H6B 133(5) . . ?
Tb1 O6 H6A 126(3) . . ?
H6B O6 H6A 102(3) . . ?
Tb1 O5 H5B 96(10) . . ?
Tb1 O5 H5C 154(10) . . ?
Tb1 O7 H7B 112(10) . . ?
Tb1 O7 H7A 122(10) . . ?
H7B O7 H7A 102(3) . . ?
Tb1 O4 H4D 130(10) . . ?
Tb1 O4 H4C 125(3) . . ?
C20 N8 C16 123(3) . . ?
C20 N8 O3 118(2) . . ?
C16 N8 O3 119(2) . . ?
C15 N7 C11 121(3) . . ?
C15 N7 O2 119(3) . . ?
C11 N7 O2 120(3) . . ?
N1 C1 Pt1 177(3) . . ?
C10 N6 C6 123(3) . . ?
C10 N6 O1 119(3) . . ?
C6 N6 O1 117(3) . . ?
C1 N1 Tb1 178(3) . . ?
H1B O1S H1E 95(3) . . ?
N7 C11 C12 118(3) . . ?
N7 C11 C10 120(3) . . ?
C12 C11 C10 122(3) . . ?
N8 C16 C17 118(3) . . ?
N8 C16 C15 119(2) . . ?
C17 C16 C15 123(3) . . ?
N7 C15 C14 121(3) . . ?
N7 C15 C16 118(3) . . ?
C14 C15 C16 121(3) . . ?
C15 C14 C13 122(3) . . ?
C15 C14 H14 129(10) . . ?
C13 C14 H14 110(10) . . ?
N8 C20 C19 120(3) . . ?
N8 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N6 C10 C9 120(3) . . ?
N6 C10 C11 120(3) . . ?
C9 C10 C11 120(3) . . ?
N4 C4 Pt2 177(5) . . ?
N5 C5 Pt2 179(5) . . ?
N9 C21 Pt1 179(4) . . ?
C11 C12 C13 125(3) . . ?
C11 C12 H12 120(10) . . ?
C13 C12 H12 114(10) . . ?
C12 C13 C14 113(3) . . ?
C12 C13 H13 112(10) . . ?
C14 C13 H13 130(10) . . ?
C20 C19 C18 121(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C17 C16 119(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N6 C6 C7 116(3) . . ?
N6 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C8 C7 C6 125(4) . . ?
C8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C19 C18 C17 116(4) . . ?
C19 C18 H18 122.2 . . ?
C17 C18 H18 122.2 . . ?
N2 C2 Pt2 173(5) . . ?
C7 C8 C9 120(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N3 C3 Pt2 161(5) . . ?
C8 C9 C10 115(3) . . ?
C8 C9 H9 122.6 . . ?
C10 C9 H9 122.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N4 0.95 2.72 3.34(6) 123 4_665
C9 H9 N4 0.95 2.58 3.46(6) 154.1 3_666



# END of CIF
_exptl_crystal_preparation       Luminescent
