#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:48:16 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059906
loop_
_publ_author_name
'Abbas, Zafar'
'Singh, Prerana'
'Dasari, Srikanth'
'Sivakumar, Sri'
'Patra, Ashis K.'
_publ_section_title
;
 Luminescent EuIII and TbIII bimetallic complexes of
 N,N′-heterocyclic bases and tolfenamic acid: structures,
 photophysical aspects and biological activity
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15685
_journal_page_last               15697
_journal_paper_doi               10.1039/D0NJ03261A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C126 H100 Cl24 Eu2 N14 O16'
_chemical_formula_sum            'C126 H100 Cl24 Eu2 N14 O16'
_chemical_formula_weight         3220.95
_chemical_name_common            Eudppztfa3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.764(2)
_cell_angle_beta                 109.988(2)
_cell_angle_gamma                116.867(2)
_cell_formula_units_Z            1
_cell_length_a                   15.3633(11)
_cell_length_b                   16.2341(11)
_cell_length_c                   16.5403(11)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.68
_cell_volume                     3316.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45688
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.396
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         13094
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0836P)²+28.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                12184
_reflns_number_total             13094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03261a2.cif
_cod_data_source_block           Eudppztfa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059904--7059907.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1415(4) 0.2336(4) 0.3200(4) 0.0206(11) Uani 1 1 d . . .
H1 H 0.1471 0.2794 0.3642 0.025 Uiso 1 1 calc R . .
C2 C 0.0548(5) 0.1387(4) 0.2910(4) 0.0245(12) Uani 1 1 d . . .
H2 H 0.0037 0.1206 0.3157 0.029 Uiso 1 1 calc R . .
C3 C 0.0449(4) 0.0722(4) 0.2263(4) 0.0214(11) Uani 1 1 d . . .
H3 H -0.0132 0.0074 0.2058 0.026 Uiso 1 1 calc R . .
C4 C 0.1212(4) 0.1007(3) 0.1910(3) 0.0153(10) Uani 1 1 d . . .
C5 C 0.1135(4) 0.0333(4) 0.1212(3) 0.0156(10) Uani 1 1 d . . .
C6 C 0.0246(4) -0.1163(4) 0.0242(3) 0.0182(10) Uani 1 1 d . . .
C7 C -0.0653(5) -0.2120(4) -0.0144(4) 0.0232(11) Uani 1 1 d . . .
H7 H -0.1227 -0.2320 0.0033 0.028 Uiso 1 1 calc R . .
C8 C -0.0686(5) -0.2749(4) -0.0773(4) 0.0274(12) Uani 1 1 d . . .
H8 H -0.1288 -0.3388 -0.1032 0.033 Uiso 1 1 calc R . .
C9 C 0.0158(5) -0.2468(4) -0.1044(4) 0.0299(13) Uani 1 1 d . . .
H9 H 0.0121 -0.2919 -0.1478 0.036 Uiso 1 1 calc R . .
C10 C 0.1026(5) -0.1553(4) -0.0690(4) 0.0286(13) Uani 1 1 d . . .
H10 H 0.1590 -0.1369 -0.0878 0.034 Uiso 1 1 calc R . .
C11 C 0.1086(5) -0.0874(4) -0.0038(3) 0.0201(11) Uani 1 1 d . . .
C12 C 0.1970(4) 0.0628(4) 0.0915(3) 0.0169(10) Uani 1 1 d . . .
C13 C 0.2886(4) 0.1618(4) 0.1304(3) 0.0172(10) Uani 1 1 d . . .
C14 C 0.3759(5) 0.1929(4) 0.1079(4) 0.0219(11) Uani 1 1 d . . .
H14 H 0.3761 0.1501 0.0652 0.026 Uiso 1 1 calc R . .
C15 C 0.4612(5) 0.2855(4) 0.1477(4) 0.0246(12) Uani 1 1 d . . .
H15 H 0.5218 0.3073 0.1341 0.030 Uiso 1 1 calc R . .
C16 C 0.4575(4) 0.3471(4) 0.2084(3) 0.0201(11) Uani 1 1 d . . .
H16 H 0.5160 0.4117 0.2345 0.024 Uiso 1 1 calc R . .
C17 C 0.2925(4) 0.2278(3) 0.1943(3) 0.0147(9) Uani 1 1 d . . .
C18 C 0.2070(4) 0.1970(3) 0.2253(3) 0.0137(9) Uani 1 1 d . . .
C19 C 0.3391(4) 0.5212(3) 0.2358(3) 0.0143(9) Uani 1 1 d . . .
C20 C 0.3109(4) 0.5768(4) 0.1749(3) 0.0166(10) Uani 1 1 d . . .
C21 C 0.2038(4) 0.5560(4) 0.1382(4) 0.0219(11) Uani 1 1 d . . .
H21 H 0.1522 0.5070 0.1523 0.026 Uiso 1 1 calc R . .
C22 C 0.1715(5) 0.6050(5) 0.0818(4) 0.0314(14) Uani 1 1 d . . .
H22 H 0.0986 0.5897 0.0571 0.038 Uiso 1 1 calc R . .
C23 C 0.2478(5) 0.6773(5) 0.0619(4) 0.0334(14) Uani 1 1 d . . .
H23 H 0.2266 0.7119 0.0238 0.040 Uiso 1 1 calc R . .
C24 C 0.3538(5) 0.6994(4) 0.0967(4) 0.0263(12) Uani 1 1 d . . .
H24 H 0.4041 0.7483 0.0815 0.032 Uiso 1 1 calc R . .
C25 C 0.3886(4) 0.6502(4) 0.1548(4) 0.0206(11) Uani 1 1 d . . .
C26 C 0.5767(4) 0.7452(4) 0.1737(4) 0.0226(11) Uani 1 1 d . . .
C27 C 0.6227(5) 0.7178(5) 0.1255(4) 0.0300(13) Uani 1 1 d . . .
H27 H 0.5989 0.6517 0.1046 0.036 Uiso 1 1 calc R . .
C28 C 0.7041(5) 0.7879(5) 0.1080(4) 0.0355(15) Uani 1 1 d . . .
H28 H 0.7361 0.7693 0.0760 0.043 Uiso 1 1 calc R . .
C29 C 0.7379(5) 0.8838(5) 0.1371(4) 0.0325(14) Uani 1 1 d . . .
H29 H 0.7908 0.9315 0.1231 0.039 Uiso 1 1 calc R . .
C30 C 0.6935(5) 0.9091(4) 0.1867(4) 0.0297(13) Uani 1 1 d . . .
C31 C 0.6139(5) 0.8429(4) 0.2082(4) 0.0263(12) Uani 1 1 d . . .
C32 C 0.5736(6) 0.8740(5) 0.2683(5) 0.0363(15) Uani 1 1 d . . .
H32A H 0.5255 0.8958 0.2353 0.054 Uiso 1 1 calc R . .
H32B H 0.6349 0.9269 0.3205 0.054 Uiso 1 1 calc R . .
H32C H 0.5340 0.8197 0.2884 0.054 Uiso 1 1 calc R . .
C33 C 0.3272(4) 0.4610(3) 0.5360(3) 0.0151(10) Uani 1 1 d . . .
C34 C 0.2324(4) 0.4474(4) 0.5520(3) 0.0175(10) Uani 1 1 d . . .
C35 C 0.2401(5) 0.4490(4) 0.6391(4) 0.0215(11) Uani 1 1 d . . .
H35 H 0.3040 0.4576 0.6847 0.026 Uiso 1 1 calc R . .
C36 C 0.1571(5) 0.4385(5) 0.6598(4) 0.0298(13) Uani 1 1 d . . .
H36 H 0.1624 0.4381 0.7187 0.036 Uiso 1 1 calc R . .
C37 C 0.0649(5) 0.4284(5) 0.5930(4) 0.0331(14) Uani 1 1 d . . .
H37 H 0.0075 0.4222 0.6068 0.040 Uiso 1 1 calc R . .
C38 C 0.0561(5) 0.4273(5) 0.5071(4) 0.0308(13) Uani 1 1 d . . .
H38 H -0.0069 0.4213 0.4628 0.037 Uiso 1 1 calc R . .
C39 C 0.1383(5) 0.4348(4) 0.4842(4) 0.0213(11) Uani 1 1 d . . .
C40 C 0.0461(5) 0.4350(5) 0.3260(4) 0.0330(15) Uani 1 1 d . . .
C41 C 0.0785(8) 0.5180(7) 0.2929(4) 0.048(2) Uani 1 1 d . . .
H41 H 0.1511 0.5700 0.3205 0.057 Uiso 1 1 calc R . .
C42 C 0.0013(6) 0.5214(6) 0.2190(5) 0.0403(16) Uani 1 1 d . . .
H42 H 0.0202 0.5751 0.1954 0.048 Uiso 1 1 calc R . .
C43 C -0.0999(7) 0.4459(6) 0.1832(5) 0.0442(17) Uani 1 1 d . . .
H43 H -0.1517 0.4482 0.1331 0.053 Uiso 1 1 calc R . .
C44 C -0.1339(6) 0.3672(5) 0.2124(5) 0.0404(16) Uani 1 1 d . . .
C45 C -0.0579(6) 0.3586(6) 0.2872(4) 0.0384(16) Uani 1 1 d . . .
C46 C -0.0891(6) 0.2715(6) 0.3154(5) 0.0449(18) Uani 1 1 d . . .
H46A H -0.0244 0.2742 0.3579 0.067 Uiso 1 1 calc R . .
H46B H -0.1270 0.2156 0.2629 0.067 Uiso 1 1 calc R . .
H46C H -0.1368 0.2656 0.3443 0.067 Uiso 1 1 calc R . .
C47 C 0.5210(4) 0.6733(4) 0.5083(3) 0.0160(10) Uani 1 1 d . . .
C48 C 0.4969(4) 0.7451(4) 0.4727(3) 0.0147(9) Uani 1 1 d . . .
C49 C 0.4057(4) 0.7120(4) 0.3922(3) 0.0190(10) Uani 1 1 d . . .
H49 H 0.3625 0.6450 0.3620 0.023 Uiso 1 1 calc R . .
C50 C 0.3766(5) 0.7746(4) 0.3553(4) 0.0229(11) Uani 1 1 d . . .
H50 H 0.3135 0.7509 0.3012 0.027 Uiso 1 1 calc R . .
C51 C 0.4419(5) 0.8725(4) 0.3993(4) 0.0229(11) Uani 1 1 d . . .
H51 H 0.4242 0.9164 0.3742 0.027 Uiso 1 1 calc R . .
C52 C 0.5322(5) 0.9068(4) 0.4791(4) 0.0212(11) Uani 1 1 d . . .
H52 H 0.5761 0.9741 0.5076 0.025 Uiso 1 1 calc R . .
C53 C 0.5607(4) 0.8443(4) 0.5191(3) 0.0177(10) Uani 1 1 d . . .
C54 C 0.7084(5) 0.9747(4) 0.6561(4) 0.0248(12) Uani 1 1 d . . .
C55 C 0.6885(5) 0.9972(4) 0.7279(4) 0.0291(13) Uani 1 1 d . . .
H55 H 0.6324 0.9489 0.7385 0.035 Uiso 1 1 calc R . .
C56 C 0.7511(6) 1.0915(5) 0.7852(4) 0.0341(14) Uani 1 1 d . . .
H56 H 0.7373 1.1073 0.8344 0.041 Uiso 1 1 calc R . .
C57 C 0.8315(6) 1.1601(5) 0.7698(4) 0.0371(16) Uani 1 1 d . . .
H57 H 0.8742 1.2240 0.8084 0.044 Uiso 1 1 calc R . .
C58 C 0.8512(5) 1.1370(5) 0.6982(5) 0.0358(15) Uani 1 1 d . . .
C59 C 0.7912(5) 1.0443(4) 0.6390(4) 0.0309(13) Uani 1 1 d . . .
C60 C 0.8148(6) 1.0191(6) 0.5633(5) 0.0456(18) Uani 1 1 d . . .
H60A H 0.7979 1.0521 0.5187 0.068 Uiso 1 1 calc R . .
H60B H 0.7706 0.9494 0.5355 0.068 Uiso 1 1 calc R . .
H60C H 0.8913 1.0394 0.5861 0.068 Uiso 1 1 calc R . .
C61 C 0.7187(5) 0.5390(4) 0.0340(4) 0.0287(13) Uani 1 1 d . . .
H61 H 0.7373 0.4967 0.0050 0.034 Uiso 1 1 calc R . .
C62 C 0.8399(6) 0.8037(5) 0.3980(5) 0.0381(15) Uani 1 1 d . . .
H62 H 0.8279 0.7624 0.3423 0.046 Uiso 1 1 calc R . .
C63 C 0.3436(6) 0.7857(5) 0.5803(6) 0.0423(17) Uani 1 1 d . . .
H63 H 0.3960 0.8070 0.5528 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.74219(16) 1.03116(12) 0.22618(15) 0.0486(5) Uani 1 1 d . . .
Cl2 Cl -0.26491(16) 0.27364(18) 0.16366(16) 0.0616(6) Uani 1 1 d . . .
Cl3 Cl 0.95619(17) 1.22692(14) 0.68097(15) 0.0590(6) Uani 1 1 d . . .
Cl4 Cl 0.65703(12) 0.58120(11) -0.04828(9) 0.0294(3) Uani 1 1 d . . .
Cl5 Cl 0.62927(14) 0.46958(13) 0.07756(12) 0.0446(4) Uani 1 1 d . . .
Cl6 Cl 0.83765(14) 0.63375(13) 0.11962(12) 0.0474(5) Uani 1 1 d . . .
Cl7 Cl 0.71804(14) 0.75385(13) 0.40994(14) 0.0435(4) Uani 1 1 d . . .
Cl8 Cl 0.87764(17) 0.92038(16) 0.38595(16) 0.0607(6) Uani 1 1 d . . .
Cl9 Cl 0.94383(14) 0.80772(13) 0.48957(12) 0.0400(4) Uani 1 1 d . . .
Cl10 Cl 0.2229(3) 0.7690(5) 0.5052(3) 0.150(2) Uani 1 1 d . . .
Cl11 Cl 0.3291(5) 0.6833(3) 0.6068(3) 0.145(2) Uani 1 1 d . . .
Cl12 Cl 0.3907(3) 0.8767(2) 0.6729(4) 0.141(2) Uani 1 1 d . . .
Eu1 Eu 0.399530(18) 0.433878(16) 0.366701(15) 0.01211(9) Uani 1 1 d . . .
N1 N 0.2167(3) 0.2628(3) 0.2884(3) 0.0162(8) Uani 1 1 d . . .
N2 N 0.3757(3) 0.3197(3) 0.2316(3) 0.0154(8) Uani 1 1 d . . .
N3 N 0.0278(4) -0.0551(3) 0.0872(3) 0.0174(9) Uani 1 1 d . . .
N4 N 0.1947(4) 0.0036(3) 0.0299(3) 0.0202(9) Uani 1 1 d . . .
N5 N 0.4938(4) 0.6724(3) 0.1894(3) 0.0231(10) Uani 1 1 d . . .
H5 H 0.5111 0.6388 0.2239 0.028 Uiso 1 1 calc R . .
N6 N 0.1290(4) 0.4343(4) 0.3976(3) 0.0249(10) Uani 1 1 d . . .
H6 H 0.1804 0.4335 0.3858 0.030 Uiso 1 1 calc R . .
N7 N 0.6469(4) 0.8779(3) 0.6010(3) 0.0281(11) Uani 1 1 d . . .
H7A H 0.6654 0.8369 0.6207 0.034 Uiso 1 1 calc R . .
O1 O 0.2707(3) 0.4666(3) 0.2624(2) 0.0170(7) Uani 1 1 d . . .
O2 O 0.4311(3) 0.5291(3) 0.2616(2) 0.0174(7) Uani 1 1 d . . .
O3 O 0.3100(3) 0.4257(3) 0.4567(2) 0.0170(7) Uani 1 1 d . . .
O4 O 0.4184(3) 0.5058(2) 0.6013(2) 0.0165(7) Uani 1 1 d . . .
O5 O 0.4795(3) 0.5902(2) 0.4582(2) 0.0194(8) Uani 1 1 d . . .
O6 O 0.5842(3) 0.6969(3) 0.5904(3) 0.0220(8) Uani 1 1 d . . .
O7 O 0.5027(6) 0.1017(5) 0.0058(5) 0.074(2) Uani 1 1 d GD . .
H7B H 0.5688 0.1208 0.0202 0.111 Uiso 1 1 d GD . .
H7C H 0.4720 0.0465 0.0137 0.111 Uiso 1 1 d GD . .
O8 O 0.5688(6) 0.0473(6) 0.9255(4) 0.131(5) Uani 1 1 d GD . .
H8A H 0.6306 0.0641 0.9271 0.197 Uiso 1 1 d GD . .
H8B H 0.5458 -0.0041 0.9414 0.197 Uiso 1 1 d GD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C18 118.0(5) . . ?
C3 C4 C5 121.5(5) . . ?
C18 C4 C5 120.5(5) . . ?
N3 C5 C12 121.7(5) . . ?
N3 C5 C4 118.3(5) . . ?
C12 C5 C4 120.0(4) . . ?
N3 C6 C11 121.5(5) . . ?
N3 C6 C7 119.1(5) . . ?
C11 C6 C7 119.4(5) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N4 C11 C6 121.4(5) . . ?
N4 C11 C10 119.3(5) . . ?
C6 C11 C10 119.3(5) . . ?
N4 C12 C5 122.2(5) . . ?
N4 C12 C13 118.7(5) . . ?
C5 C12 C13 119.2(4) . . ?
C14 C13 C17 118.0(5) . . ?
C14 C13 C12 121.6(5) . . ?
C17 C13 C12 120.4(5) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 123.1(5) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N2 C17 C13 122.1(5) . . ?
N2 C17 C18 117.6(4) . . ?
C13 C17 C18 120.3(4) . . ?
N1 C18 C4 122.9(5) . . ?
N1 C18 C17 117.6(4) . . ?
C4 C18 C17 119.5(4) . . ?
O2 C19 O1 120.3(4) . . ?
O2 C19 C20 120.1(4) . . ?
O1 C19 C20 119.6(5) . . ?
O2 C19 Eu1 60.5(2) . . ?
O1 C19 Eu1 60.1(3) . . ?
C20 C19 Eu1 173.5(3) . . ?
C21 C20 C25 119.8(5) . . ?
C21 C20 C19 118.1(5) . . ?
C25 C20 C19 122.2(5) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N5 C25 C20 121.3(5) . . ?
N5 C25 C24 120.9(5) . . ?
C20 C25 C24 117.8(5) . . ?
C27 C26 C31 120.9(5) . . ?
C27 C26 N5 118.4(5) . . ?
C31 C26 N5 120.7(5) . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 123.8(6) . . ?
C29 C30 Cl1 117.3(5) . . ?
C31 C30 Cl1 118.8(5) . . ?
C30 C31 C26 116.4(6) . . ?
C30 C31 C32 122.1(6) . . ?
C26 C31 C32 121.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 124.1(5) . . ?
O4 C33 C34 118.2(4) . . ?
O3 C33 C34 117.6(4) . . ?
C35 C34 C39 119.8(5) . . ?
C35 C34 C33 117.5(5) . . ?
C39 C34 C33 122.8(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.1(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
N6 C39 C38 120.6(5) . . ?
N6 C39 C34 121.0(5) . . ?
C38 C39 C34 118.2(5) . . ?
C45 C40 N6 121.9(7) . . ?
C45 C40 C41 121.8(6) . . ?
N6 C40 C41 116.2(6) . . ?
C42 C41 C40 119.2(8) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 117.5(8) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 125.3(8) . . ?
C42 C43 H43 117.4 . . ?
C44 C43 H43 117.4 . . ?
C43 C44 C45 119.9(7) . . ?
C43 C44 Cl2 122.7(7) . . ?
C45 C44 Cl2 117.4(6) . . ?
C40 C45 C46 122.0(6) . . ?
C40 C45 C44 116.3(7) . . ?
C46 C45 C44 121.6(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 120.4(5) . . ?
O5 C47 C48 120.9(5) . . ?
O6 C47 C48 118.7(4) . . ?
O5 C47 Eu1 75.0(3) . 2_666 ?
O6 C47 Eu1 45.5(2) . 2_666 ?
C48 C47 Eu1 163.9(3) . 2_666 ?
C49 C48 C53 119.7(5) . . ?
C49 C48 C47 118.1(5) . . ?
C53 C48 C47 122.2(5) . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 118.5(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
N7 C53 C52 121.4(5) . . ?
N7 C53 C48 120.8(5) . . ?
C52 C53 C48 117.8(5) . . ?
C55 C54 C59 121.5(5) . . ?
C55 C54 N7 119.2(6) . . ?
C59 C54 N7 119.3(6) . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.1(6) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 122.8(7) . . ?
C57 C58 Cl3 118.9(5) . . ?
C59 C58 Cl3 118.4(6) . . ?
C58 C59 C54 116.1(6) . . ?
C58 C59 C60 122.5(6) . . ?
C54 C59 C60 121.4(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl6 C61 Cl4 111.3(3) . . ?
Cl6 C61 Cl5 110.7(3) . . ?
Cl4 C61 Cl5 110.6(3) . . ?
Cl6 C61 H61 108.1 . . ?
Cl4 C61 H61 108.1 . . ?
Cl5 C61 H61 108.1 . . ?
Cl9 C62 Cl7 111.6(4) . . ?
Cl9 C62 Cl8 110.1(4) . . ?
Cl7 C62 Cl8 109.8(4) . . ?
Cl9 C62 H62 108.4 . . ?
Cl7 C62 H62 108.4 . . ?
Cl8 C62 H62 108.4 . . ?
Cl11 C63 Cl12 112.0(5) . . ?
Cl11 C63 Cl10 111.7(5) . . ?
Cl12 C63 Cl10 106.8(5) . . ?
Cl11 C63 H63 108.8 . . ?
Cl12 C63 H63 108.8 . . ?
Cl10 C63 H63 108.8 . . ?
O3 Eu1 O4 132.88(12) . 2_666 ?
O3 Eu1 O5 72.21(12) . . ?
O4 Eu1 O5 78.80(13) 2_666 . ?
O3 Eu1 O6 88.23(13) . 2_666 ?
O4 Eu1 O6 80.94(13) 2_666 2_666 ?
O5 Eu1 O6 127.69(13) . 2_666 ?
O3 Eu1 O1 85.89(12) . . ?
O4 Eu1 O1 129.09(12) 2_666 . ?
O5 Eu1 O1 86.77(13) . . ?
O6 Eu1 O1 140.94(12) 2_666 . ?
O3 Eu1 O2 131.24(12) . . ?
O4 Eu1 O2 75.56(12) 2_666 . ?
O5 Eu1 O2 78.75(12) . . ?
O6 Eu1 O2 140.01(13) 2_666 . ?
O1 Eu1 O2 53.71(12) . . ?
O3 Eu1 N2 137.17(13) . . ?
O4 Eu1 N2 81.00(13) 2_666 . ?
O5 Eu1 N2 149.85(13) . . ?
O6 Eu1 N2 70.00(13) 2_666 . ?
O1 Eu1 N2 88.83(13) . . ?
O2 Eu1 N2 74.67(13) . . ?
O3 Eu1 N1 75.44(13) . . ?
O4 Eu1 N1 136.40(13) 2_666 . ?
O5 Eu1 N1 143.98(13) . . ?
O6 Eu1 N1 65.71(13) 2_666 . ?
O1 Eu1 N1 75.45(12) . . ?
O2 Eu1 N1 112.67(13) . . ?
N2 Eu1 N1 62.12(13) . . ?
O3 Eu1 C19 108.37(14) . . ?
O4 Eu1 C19 102.15(13) 2_666 . ?
O5 Eu1 C19 80.20(13) . . ?
O6 Eu1 C19 151.55(13) 2_666 . ?
O1 Eu1 C19 26.95(13) . . ?
O2 Eu1 C19 26.86(14) . . ?
N2 Eu1 C19 82.46(13) . . ?
N1 Eu1 C19 95.55(13) . . ?
O3 Eu1 O5 71.99(11) . 2_666 ?
O4 Eu1 O5 67.64(11) 2_666 2_666 ?
O5 Eu1 O5 81.70(12) . 2_666 ?
O6 Eu1 O5 45.99(11) 2_666 2_666 ?
O1 Eu1 O5 157.28(11) . 2_666 ?
O2 Eu1 O5 140.95(11) . 2_666 ?
N2 Eu1 O5 110.77(12) . 2_666 ?
N1 Eu1 O5 103.02(11) . 2_666 ?
C19 Eu1 O5 160.71(12) . 2_666 ?
O3 Eu1 C47 80.30(13) . 2_666 ?
O4 Eu1 C47 72.54(13) 2_666 2_666 ?
O5 Eu1 C47 105.43(13) . 2_666 ?
O6 Eu1 C47 22.28(13) 2_666 2_666 ?
O1 Eu1 C47 157.60(13) . 2_666 ?
O2 Eu1 C47 146.17(13) . 2_666 ?
N2 Eu1 C47 89.41(13) . 2_666 ?
N1 Eu1 C47 84.02(13) . 2_666 ?
C19 Eu1 C47 170.97(14) . 2_666 ?
O5 Eu1 C47 23.73(12) 2_666 2_666 ?
O3 Eu1 Eu1 66.15(9) . 2_666 ?
O4 Eu1 Eu1 66.86(8) 2_666 2_666 ?
O5 Eu1 Eu1 47.08(9) . 2_666 ?
O6 Eu1 Eu1 80.61(9) 2_666 2_666 ?
O1 Eu1 Eu1 130.56(8) . 2_666 ?
O2 Eu1 Eu1 117.56(9) . 2_666 ?
N2 Eu1 Eu1 139.38(10) . 2_666 ?
N1 Eu1 Eu1 129.13(9) . 2_666 ?
C19 Eu1 Eu1 126.92(9) . 2_666 ?
O5 Eu1 Eu1 34.63(7) 2_666 2_666 ?
C47 Eu1 Eu1 58.35(9) 2_666 2_666 ?
C1 N1 C18 117.6(4) . . ?
C1 N1 Eu1 121.9(3) . . ?
C18 N1 Eu1 119.4(3) . . ?
C16 N2 C17 118.4(4) . . ?
C16 N2 Eu1 118.3(3) . . ?
C17 N2 Eu1 122.3(3) . . ?
C5 N3 C6 116.7(5) . . ?
C12 N4 C11 116.6(5) . . ?
C25 N5 C26 125.0(5) . . ?
C25 N5 H5 117.5 . . ?
C26 N5 H5 117.5 . . ?
C39 N6 C40 127.3(5) . . ?
C39 N6 H6 116.3 . . ?
C40 N6 H6 116.3 . . ?
C53 N7 C54 124.3(5) . . ?
C53 N7 H7A 117.8 . . ?
C54 N7 H7A 117.8 . . ?
C19 O1 Eu1 93.0(3) . . ?
C19 O2 Eu1 92.6(3) . . ?
C33 O3 Eu1 141.4(3) . . ?
C33 O4 Eu1 140.3(3) . 2_666 ?
C47 O5 Eu1 178.6(4) . . ?
C47 O5 Eu1 81.2(3) . 2_666 ?
Eu1 O5 Eu1 98.30(12) . 2_666 ?
C47 O6 Eu1 112.3(3) . 2_666 ?
H7B O7 H7C 109.5 . . ?
H8A O8 H8B 109.5 . . ?
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
C1 N1 1.339(7) . ?
C1 C2 1.401(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C18 1.408(7) . ?
C4 C5 1.457(7) . ?
C5 N3 1.327(7) . ?
C5 C12 1.426(7) . ?
C6 N3 1.351(7) . ?
C6 C11 1.414(8) . ?
C6 C7 1.422(7) . ?
C7 C8 1.367(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 N4 1.355(7) . ?
C12 N4 1.321(7) . ?
C12 C13 1.463(7) . ?
C13 C14 1.397(7) . ?
C13 C17 1.407(7) . ?
C14 C15 1.369(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 N2 1.333(7) . ?
C16 H16 0.9500 . ?
C17 N2 1.350(6) . ?
C17 C18 1.465(7) . ?
C18 N1 1.348(6) . ?
C19 O2 1.270(6) . ?
C19 O1 1.274(6) . ?
C19 C20 1.491(7) . ?
C19 Eu1 2.808(5) . ?
C20 C21 1.404(8) . ?
C20 C25 1.416(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(8) . ?
C24 H24 0.9500 . ?
C25 N5 1.370(7) . ?
C26 C27 1.393(8) . ?
C26 C31 1.406(8) . ?
C26 N5 1.415(7) . ?
C27 C28 1.399(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(8) . ?
C30 Cl1 1.739(6) . ?
C31 C32 1.498(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.254(6) . ?
C33 O3 1.273(6) . ?
C33 C34 1.489(7) . ?
C34 C35 1.403(7) . ?
C34 C39 1.406(8) . ?
C35 C36 1.373(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 N6 1.390(7) . ?
C40 C45 1.371(10) . ?
C40 N6 1.417(7) . ?
C40 C41 1.437(11) . ?
C41 C42 1.408(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.340(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.347(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.449(11) . ?
C44 Cl2 1.712(8) . ?
C45 C46 1.448(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O5 1.260(6) . ?
C47 O6 1.268(6) . ?
C47 C48 1.483(7) . ?
C47 Eu1 3.095(5) 2_666 ?
C48 C49 1.396(7) . ?
C48 C53 1.413(7) . ?
C49 C50 1.391(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.404(7) . ?
C52 H52 0.9500 . ?
C53 N7 1.373(7) . ?
C54 C55 1.384(9) . ?
C54 C59 1.406(9) . ?
C54 N7 1.423(7) . ?
C55 C56 1.404(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(8) . ?
C58 Cl3 1.753(7) . ?
C59 C60 1.491(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Cl6 1.744(6) . ?
C61 Cl4 1.755(6) . ?
C61 Cl5 1.757(6) . ?
C61 H61 1.0000 . ?
C62 Cl9 1.757(8) . ?
C62 Cl7 1.763(7) . ?
C62 Cl8 1.764(7) . ?
C62 H62 1.0000 . ?
C63 Cl11 1.691(8) . ?
C63 Cl12 1.718(8) . ?
C63 Cl10 1.723(9) . ?
C63 H63 1.0000 . ?
Eu1 O3 2.323(3) . ?
Eu1 O4 2.343(4) 2_666 ?
Eu1 O5 2.348(3) . ?
Eu1 O6 2.384(4) 2_666 ?
Eu1 O1 2.438(4) . ?
Eu1 O2 2.447(3) . ?
Eu1 N2 2.589(4) . ?
Eu1 N1 2.673(4) . ?
Eu1 O5 3.025(4) 2_666 ?
Eu1 C47 3.095(5) 2_666 ?
Eu1 Eu1 4.0884(5) 2_666 ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
O4 Eu1 2.343(4) 2_666 ?
O5 Eu1 3.025(4) 2_666 ?
O6 Eu1 2.384(4) 2_666 ?
O7 H7B 0.8498 . ?
O7 H7C 0.8498 . ?
O8 H8A 0.8502 . ?
O8 H8B 0.8500 . ?
