#------------------------------------------------------------------------------
#$Date: 2019-04-27 01:28:18 +0300 (Sat, 27 Apr 2019) $
#$Revision: 214802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550948.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_1550948
loop_
_publ_author_name
'Lu, Xing'
'Bao, Lipiao'
'Yu, Pengyuan'
'Li, Ying'
'Pan, Changwang'
'Shen, Wangqiang'
'Jin, Peng'
'Liang, Shuquan'
_publ_section_title
;
 Highly regioselective complexation of tungsten with Eu@C82/Eu@C84:
 interplay between endohedral and exohedral metallic units induced by
 electron transfer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01479A
_journal_year                    2019
_chemical_formula_moiety
'Eu C84, C36 H44 N4 Ni, 1.61(C6 H6) 0.39(C S2)'
_chemical_formula_sum            'C130.05 H53.66 Eu N4 Ni S0.78'
_chemical_formula_weight         1907.70
_chemical_name_common            'Eu@C2(13)-C80 Ni(OEP)'
_chemical_name_systematic        'Eu@C2(13)-C80 Ni(OEP)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-26 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3346(8)
_cell_length_b                   15.1339(5)
_cell_length_c                   19.9751(6)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.493
_cell_measurement_theta_min      2.429
_cell_volume                     7621.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.501
_diffrn_reflns_theta_min         0.940
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+52.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8497
_reflns_number_total             9504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc01479a2.cif
_cod_data_source_block           lb160
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1550948
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.810
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
C1 C 0.3078(7) 0.5000 0.5185(4) 0.101(4) Uani 1 2 d S TU P . .
C20 C 0.4393(4) 0.5000 0.4563(5) 0.082(3) Uani 1 2 d S TU P . .
C33 C 0.2543(6) 0.5000 0.0975(5) 0.106(4) Uani 1 2 d DS TU P . .
C48 C 0.3027(4) 0.2259(5) 0.3297(5) 0.097(2) Uani 1 1 d . U . . .
C56 C 0.1749(4) 0.6640(6) 0.3112(5) 0.098(2) Uani 1 1 d . U . . .
C84 C 0.3121(4) 0.5000 0.1025(4) 0.069(2) Uani 1 2 d S TU P A .
C2 C 0.2629(10) 0.5568(18) 0.5021(8) 0.100(5) Uani 0.5 1 d . U P A -1
C3 C 0.3004(8) 0.6446(18) 0.4853(9) 0.080(5) Uani 0.5 1 d . U P A -1
C4 C 0.3514(10) 0.6169(12) 0.4931(7) 0.067(4) Uani 0.5 1 d . U P A -1
C5 C 0.3593(6) 0.5261(7) 0.5122(4) 0.068(3) Uani 0.5 1 d . U P A -1
C6 C 0.4013(6) 0.4710(8) 0.4906(5) 0.066(3) Uani 0.5 1 d . U P A -1
C7 C 0.3843(10) 0.3770(11) 0.4797(7) 0.070(4) Uani 0.5 1 d . U P A -1
C8 C 0.3290(10) 0.3490(11) 0.4851(7) 0.058(4) Uani 0.5 1 d . U P A -1
C9 C 0.2893(10) 0.4151(10) 0.5044(8) 0.082(5) Uani 0.5 1 d . U P A -1
C10 C 0.2362(10) 0.3962(16) 0.4777(11) 0.092(6) Uani 0.5 1 d . U P A -1
C11 C 0.1945(10) 0.4723(14) 0.4574(13) 0.113(7) Uani 0.5 1 d . U P A -1
C12 C 0.2209(11) 0.5604(19) 0.4745(11) 0.099(6) Uani 0.5 1 d . U P A -1
C13 C 0.1923(10) 0.6217(15) 0.4225(12) 0.102(5) Uani 0.5 1 d . U P A -1
C14 C 0.2232(9) 0.6908(13) 0.4070(13) 0.075(5) Uani 0.5 1 d . U P A -1
C15 C 0.2815(8) 0.7042(13) 0.4383(11) 0.070(4) Uani 0.5 1 d . U P A -1
C16 C 0.3152(7) 0.7420(9) 0.3999(10) 0.062(4) Uani 0.5 1 d . U P A -1
C17 C 0.3731(8) 0.7222(14) 0.4043(11) 0.062(4) Uani 0.5 1 d . U P A -1
C18 C 0.3904(7) 0.6531(12) 0.4535(10) 0.064(4) Uani 0.5 1 d . U P A -1
C19 C 0.4347(5) 0.5965(9) 0.4349(8) 0.072(3) Uani 0.5 1 d . U P A -1
C21 C 0.4622(4) 0.4564(10) 0.4057(6) 0.067(3) Uani 0.5 1 d . U P A -1
C22 C 0.4517(7) 0.3710(12) 0.3948(9) 0.070(4) Uani 0.5 1 d . U P A -1
C23 C 0.4139(7) 0.3303(11) 0.4350(7) 0.068(4) Uani 0.5 1 d . U P A -1
C24 C 0.3910(8) 0.2628(13) 0.3945(9) 0.066(4) Uani 0.5 1 d . U P A -1
C25 C 0.3383(9) 0.2366(10) 0.3970(8) 0.071(4) Uani 0.5 1 d . U P A -1
C26 C 0.3071(9) 0.2780(12) 0.4434(8) 0.077(4) Uani 0.5 1 d . U P A -1
C27 C 0.2494(13) 0.2760(13) 0.4128(11) 0.095(5) Uani 0.5 1 d . U P A -1
C28 C 0.2239(10) 0.3362(17) 0.4357(11) 0.101(6) Uani 0.5 1 d D U P A -1
C29 C 0.1780(8) 0.3648(14) 0.3778(10) 0.092(6) Uani 0.5 1 d D U P A -1
C30 C 0.1637(7) 0.4461(15) 0.3999(12) 0.099(5) Uani 0.5 1 d . U P A -1
C31 C 0.1444(6) 0.514(2) 0.3469(10) 0.108(7) Uani 0.5 1 d . U P A -1
C32 C 0.1541(7) 0.5956(15) 0.3573(14) 0.099(5) Uani 0.5 1 d . U P A -1
C34 C 0.2175(5) 0.7233(6) 0.3411(6) 0.054(2) Uani 0.5 1 d . U P A -1
C35 C 0.2493(7) 0.7521(8) 0.2983(8) 0.071(4) Uani 0.5 1 d . U P A -1
C37 C 0.3517(7) 0.7558(8) 0.2921(8) 0.069(3) Uani 0.5 1 d . U P A -1
C38 C 0.3936(7) 0.7275(12) 0.3400(9) 0.064(4) Uani 0.5 1 d . U P A -1
C39 C 0.4376(14) 0.6675(18) 0.3187(13) 0.053(5) Uani 0.5 1 d . U P A -1
C40 C 0.4550(6) 0.5999(11) 0.3713(9) 0.067(4) Uani 0.5 1 d . U P A -1
C41 C 0.4691(3) 0.5155(16) 0.3481(6) 0.069(5) Uani 0.5 1 d . U P A -1
C42 C 0.4590(3) 0.4842(16) 0.2849(5) 0.063(5) Uani 0.5 1 d . U P A -1
C43 C 0.4449(5) 0.3971(11) 0.2721(7) 0.057(3) Uani 0.5 1 d . U P A -1
C44 C 0.4409(17) 0.343(3) 0.3333(16) 0.075(8) Uani 0.5 1 d . U P A -1
C45 C 0.4127(7) 0.2695(16) 0.3275(10) 0.071(5) Uani 0.5 1 d . U P A -1
C46 C 0.3811(6) 0.2482(9) 0.2742(6) 0.060(3) Uani 0.5 1 d . U P A -1
C47 C 0.3230(7) 0.2183(9) 0.2781(6) 0.069(3) Uani 0.5 1 d . U P A -1
C49 C 0.2558(8) 0.2372(9) 0.3487(7) 0.078(4) Uani 0.5 1 d . U P A -1
C50 C 0.2124(8) 0.2769(10) 0.2868(8) 0.085(5) Uani 0.5 1 d . U P A -1
C52 C 0.1574(9) 0.3982(16) 0.2559(16) 0.095(6) Uani 0.5 1 d . U P A -1
C53 C 0.1391(5) 0.487(3) 0.2791(10) 0.099(6) Uani 0.5 1 d . U P A -1
C54 C 0.1448(5) 0.5566(14) 0.2297(8) 0.082(5) Uani 0.5 1 d . U P A -1
C55 C 0.1627(7) 0.6452(12) 0.2556(12) 0.074(4) Uani 0.5 1 d . U P A -1
C57 C 0.2019(8) 0.6805(13) 0.2039(9) 0.079(5) Uani 0.5 1 d . U P A -1
C58 C 0.2435(19) 0.729(3) 0.231(2) 0.079(8) Uani 0.5 1 d . U P A -1
C59 C 0.2928(8) 0.7169(12) 0.1906(10) 0.079(4) Uani 0.5 1 d . U P A -1
C60 C 0.3376(9) 0.7292(12) 0.2238(11) 0.110(5) Uani 0.5 1 d D U P A -1
C61 C 0.3855(7) 0.6779(13) 0.2021(8) 0.082(4) Uani 0.5 1 d D U P A -1
C62 C 0.4309(6) 0.6365(10) 0.2535(9) 0.065(4) Uani 0.5 1 d D U P A -1
C63 C 0.4387(4) 0.5516(8) 0.2329(6) 0.053(2) Uani 0.5 1 d . U P A -1
C64 C 0.4087(4) 0.5234(9) 0.1778(6) 0.063(4) Uani 0.5 1 d . U P A -1
C65 C 0.3866(6) 0.4386(12) 0.1634(5) 0.060(3) Uani 0.5 1 d . U P A -1
C66 C 0.4078(5) 0.3689(10) 0.2113(5) 0.063(3) Uani 0.5 1 d . U P A -1
C67 C 0.3757(7) 0.2928(9) 0.2161(7) 0.062(4) Uani 0.5 1 d . U P A -1
C68 C 0.3216(6) 0.2879(8) 0.1779(5) 0.048(2) Uani 0.5 1 d . U P A -1
C69 C 0.2892(5) 0.2445(7) 0.2236(6) 0.049(2) Uani 0.5 1 d . U P A -1
C70 C 0.2371(12) 0.272(2) 0.2223(16) 0.054(5) Uani 0.5 1 d . U P A -1
C71 C 0.2160(5) 0.3327(12) 0.1743(10) 0.058(3) Uani 0.5 1 d . U P A -1
C72 C 0.1731(5) 0.3898(11) 0.1942(9) 0.074(4) Uani 0.5 1 d . U P A -1
C73 C 0.1789(8) 0.4686(15) 0.1470(9) 0.090(6) Uani 0.5 1 d . U P A -1
C74 C 0.1639(9) 0.5416(18) 0.1719(11) 0.102(6) Uani 0.5 1 d . U P A -1
C75 C 0.1986(9) 0.6201(15) 0.1531(7) 0.087(4) Uani 0.5 1 d . U P A -1
C76 C 0.2412(12) 0.6034(12) 0.1167(10) 0.081(6) Uani 0.5 1 d D U P A -1
C77 C 0.2840(9) 0.6499(18) 0.1320(11) 0.068(5) Uani 0.5 1 d . U P A -1
C78 C 0.3317(13) 0.587(2) 0.1240(13) 0.079(4) Uani 0.5 1 d . U P A -1
C79 C 0.3754(7) 0.6008(12) 0.1510(8) 0.079(4) Uani 0.5 1 d D U P A -1
C80 C 0.3391(11) 0.4261(16) 0.1232(10) 0.069(6) Uani 0.5 1 d . U P A -1
C81 C 0.3028(6) 0.3514(14) 0.1379(12) 0.050(4) Uani 0.5 1 d . U P A -1
C82 C 0.2463(8) 0.3680(11) 0.1329(8) 0.053(3) Uani 0.5 1 d . U P A -1
C83 C 0.2228(6) 0.4587(13) 0.1138(7) 0.080(4) Uani 0.5 1 d . U P A -1
N1 N 0.42357(13) 0.5000 0.00914(17) 0.0167(6) Uani 1 2 d S T P B 2
Ni1 Ni 0.48181(2) 0.5000 0.08118(2) 0.01387(15) Uani 1 2 d S T P B 2
N2 N 0.48077(9) 0.36984(16) 0.08249(11) 0.0156(5) Uani 1 1 d . . . B 2
N3 N 0.53813(14) 0.5000 0.15572(17) 0.0174(7) Uani 1 2 d S T P B 2
C85 C 0.59428(16) 0.3527(3) 0.34273(17) 0.0351(8) Uani 1 1 d . . . B 2
H85A H 0.5652 0.3193 0.3186 0.053 Uiso 1 1 calc R U . B 2
H85B H 0.5796 0.4001 0.3687 0.053 Uiso 1 1 calc R U . B 2
H85C H 0.6157 0.3131 0.3733 0.053 Uiso 1 1 calc R U . B 2
C86 C 0.62901(13) 0.3927(2) 0.29232(17) 0.0291(7) Uani 1 1 d . . . B 2
H86A H 0.6589 0.4247 0.3172 0.035 Uiso 1 1 calc R U . B 2
H86B H 0.6441 0.3444 0.2668 0.035 Uiso 1 1 calc R U . B 2
C87 C 0.59943(12) 0.4549(2) 0.24386(15) 0.0222(6) Uani 1 1 d . . . B 2
C88 C 0.56171(11) 0.4280(2) 0.18849(14) 0.0189(6) Uani 1 1 d . . . B 2
C89 C 0.55033(11) 0.3413(2) 0.17337(15) 0.0195(5) Uani 1 1 d . . . B 2
H89 H 0.5704 0.2971 0.1982 0.023 Uiso 1 1 calc R U . B 2
C90 C 0.51156(11) 0.31414(19) 0.12427(14) 0.0182(5) Uani 1 1 d . . . B 2
C91 C 0.49785(12) 0.2226(2) 0.11160(16) 0.0228(6) Uani 1 1 d . . . B 2
C92 C 0.52227(14) 0.1461(2) 0.15063(19) 0.0317(7) Uani 1 1 d . . . B 2
H92A H 0.5612 0.1548 0.1576 0.038 Uiso 1 1 calc R U . B 2
H92B H 0.5155 0.0914 0.1239 0.038 Uiso 1 1 calc R U . B 2
C93 C 0.50082(18) 0.1344(3) 0.2190(2) 0.0435(10) Uani 1 1 d . . . B 2
H93A H 0.4623 0.1256 0.2125 0.065 Uiso 1 1 calc R U . B 2
H93B H 0.5088 0.1872 0.2465 0.065 Uiso 1 1 calc R U . B 2
H93C H 0.5175 0.0827 0.2419 0.065 Uiso 1 1 calc R U . B 2
C94 C 0.45808(12) 0.2227(2) 0.06045(16) 0.0221(6) Uani 1 1 d . . . B 2
C95 C 0.42789(13) 0.1463(2) 0.02798(19) 0.0281(7) Uani 1 1 d . . . B 2
H95A H 0.4492 0.0918 0.0361 0.034 Uiso 1 1 calc R U . B 2
H95B H 0.4227 0.1561 -0.0212 0.034 Uiso 1 1 calc R U . B 2
C96 C 0.37366(15) 0.1326(3) 0.0543(2) 0.0400(9) Uani 1 1 d . . . B 2
H96A H 0.3522 0.1862 0.0462 0.060 Uiso 1 1 calc R U . B 2
H96B H 0.3786 0.1204 0.1027 0.060 Uiso 1 1 calc R U . B 2
H96C H 0.3555 0.0826 0.0309 0.060 Uiso 1 1 calc R U . B 2
C97 C 0.44818(11) 0.31427(19) 0.04330(14) 0.0174(5) Uani 1 1 d . . . B 2
C98 C 0.40918(11) 0.34125(19) -0.00567(14) 0.0178(5) Uani 1 1 d . . . B 2
H98 H 0.3892 0.2970 -0.0305 0.021 Uiso 1 1 calc R U . B 2
C99 C 0.39748(11) 0.42841(19) -0.02070(14) 0.0162(5) Uani 1 1 d . . . B 2
C100 C 0.35452(11) 0.4554(2) -0.06929(14) 0.0186(6) Uani 1 1 d . . . B 2
C101 C 0.31573(12) 0.3932(2) -0.10673(15) 0.0231(6) Uani 1 1 d . . . B 2
H10A H 0.3350 0.3406 -0.1209 0.028 Uiso 1 1 calc R U . B 2
H10B H 0.2992 0.4229 -0.1478 0.028 Uiso 1 1 calc R U . B 2
C102 C 0.27227(14) 0.3639(3) -0.06364(18) 0.0338(8) Uani 1 1 d . . . B 2
H10C H 0.2534 0.4159 -0.0490 0.051 Uiso 1 1 calc R U . B 2
H10D H 0.2883 0.3318 -0.0241 0.051 Uiso 1 1 calc R U . B 2
H10E H 0.2472 0.3252 -0.0902 0.051 Uiso 1 1 calc R U . B 2
C103 C 0.2112(3) 0.5000 0.6647(3) 0.0509(16) Uani 1 2 d S T P C 2
H103 H 0.2361 0.5000 0.6321 0.061 Uiso 1 2 calc R U P C 2
C104 C 0.2273(3) 0.5000 0.7329(3) 0.0446(14) Uani 1 2 d S T P C 2
H104 H 0.2641 0.5000 0.7473 0.054 Uiso 1 2 calc R U P C 2
C105 C 0.1910(2) 0.5000 0.7812(3) 0.0410(13) Uani 1 2 d S T P C 2
H105 H 0.2031 0.5000 0.8277 0.049 Uiso 1 2 calc R U P C 2
C106 C 0.1382(3) 0.5000 0.7606(3) 0.0471(14) Uani 1 2 d S T P C 2
H106 H 0.1134 0.5000 0.7932 0.056 Uiso 1 2 calc R U P C 2
C107 C 0.1202(3) 0.5000 0.6935(5) 0.075(3) Uani 1 2 d S T P C 2
H107 H 0.0831 0.5000 0.6800 0.089 Uiso 1 2 calc R U P C 2
C108 C 0.1559(4) 0.5000 0.6459(4) 0.078(3) Uani 1 2 d S T P C 2
H108 H 0.1432 0.5000 0.5996 0.094 Uiso 1 2 calc R U P C 2
Eu1 Eu 0.2733(8) 0.5000 0.3848(7) 0.314(11) Uani 0.1172 2 d S T P A 3
Eu3 Eu 0.32904(6) 0.41344(8) 0.35909(6) 0.0449(3) Uani 0.1787 1 d . . P A 3
Eu4 Eu 0.3610(2) 0.4548(6) 0.3471(3) 0.110(3) Uani 0.0646 1 d . . P A 3
Eu5 Eu 0.33734(13) 0.41085(19) 0.2863(2) 0.0855(10) Uani 0.124 1 d . . P A 3
Eu6 Eu 0.3079(4) 0.4628(8) 0.2308(5) 0.063(2) Uiso 0.029 1 d . . P A 3
Eu7 Eu 0.3026(4) 0.3995(7) 0.2586(5) 0.092(3) Uani 0.0452 1 d . . P A 3
C109 C 0.0257(13) 0.372(2) 0.4423(14) 0.22(2) Uani 0.61 1 d D . P D 4
H109 H 0.0441 0.3543 0.4051 0.259 Uiso 0.61 1 calc R U P D 4
C110 C 0.0520(7) 0.392(3) 0.5052(17) 0.27(2) Uani 0.61 1 d D . P D 4
H110 H 0.0871 0.4154 0.5097 0.319 Uiso 0.61 1 calc R U P D 4
C111 C 0.0241(10) 0.3778(15) 0.5614(14) 0.187(12) Uani 0.61 1 d D . P D 4
H111 H 0.0436 0.3722 0.6043 0.224 Uiso 0.61 1 calc R U P D 4
S1 S 0.0321(5) 0.3429(12) 0.4407(5) 0.186(7) Uani 0.39 1 d D . P E 5
C112 C 0.0000 0.332(2) 0.5000 0.083(8) Uani 0.39 2 d DS T P E 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1098 0.1057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3436 0.9622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1666 3.2045 '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
C5 C1 C9 123.3(14) . .
C5 C1 C2 122.8(12) . .
C9 C1 C2 105(2) . .
C6 C20 C21 127.3(8) . .
C6 C20 C19 115.4(11) . .
C21 C20 C19 106.2(12) . .
Eu4 C20 Eu4 27.5(3) 6_565 .
C83 C33 C84 137.9(12) . .
C83 C33 C76 108(2) . .
C84 C33 C76 102.0(13) . .
C84 C33 Eu6 64.2(5) . .
C84 C33 Eu6 64.2(5) . 6_565
Eu6 C33 Eu6 22.2(5) . 6_565
C47 C48 C49 138.4(14) . .
C47 C48 C25 119.4(13) . .
C49 C48 C25 101.8(13) . .
Eu3 C48 Eu7 40.60(19) . .
Eu3 C48 Eu5 28.43(10) . .
Eu7 C48 Eu5 19.03(19) . .
C55 C56 C34 130.4(14) . .
C55 C56 C32 109.8(17) . .
C34 C56 C32 116.9(14) . .
C80 C84 C78 120.5(12) . .
C80 C84 C33 119.7(12) . .
C78 C84 C33 109.4(13) . .
C33 C84 Eu6 86.0(5) . .
C33 C84 Eu6 86.0(5) . 6_565
Eu6 C84 Eu6 24.7(5) . 6_565
C12 C2 C1 144(3) . .
C12 C2 C3 112(2) . .
C1 C2 C3 94.0(16) . .
C4 C3 C15 124(2) . .
C4 C3 C2 106.4(19) . .
C15 C3 C2 119.8(18) . .
C3 C4 C18 121.3(19) . .
C3 C4 C5 115.7(18) . .
C18 C4 C5 115(2) . .
C1 C5 C4 101.0(14) . .
C1 C5 C6 126.2(10) . .
C4 C5 C6 123.9(14) . .
C20 C6 C5 124.1(10) . .
C20 C6 C7 117.2(12) . .
C5 C6 C7 112.4(14) . .
C23 C7 C8 117.9(15) . .
C23 C7 C6 113.9(18) . .
C8 C7 C6 121.6(17) . .
C26 C8 C7 119.1(15) . .
C26 C8 C9 115(2) . .
C7 C8 C9 119.5(18) . .
C1 C9 C10 123.3(19) . .
C1 C9 C8 117(2) . .
C10 C9 C8 113.7(19) . .
C28 C10 C9 124(2) . .
C28 C10 C11 104(2) . .
C9 C10 C11 122(2) . .
C30 C11 C12 129.9(19) . .
C30 C11 C10 108(2) . .
C12 C11 C10 108(2) . .
C2 C12 C11 116(3) . .
C2 C12 C13 135(3) . .
C11 C12 C13 102(2) . .
C14 C13 C12 112(3) . .
C14 C13 C32 109(2) . .
C12 C13 C32 128(2) . .
C13 C14 C34 118(2) . .
C13 C14 C15 124(2) . .
C34 C14 C15 110(2) . .
C16 C15 C3 119(2) . .
C16 C15 C14 117(2) . .
C3 C15 C14 117(2) . .
C15 C16 C17 124.3(19) . .
C38 C17 C18 122(2) . .
C38 C17 C16 112.2(19) . .
C18 C17 C16 114.0(15) . .
C4 C18 C17 117.7(15) . .
C4 C18 C19 119.7(18) . .
C17 C18 C19 115.1(18) . .
C40 C19 C18 123.5(15) . .
C40 C19 C20 105.2(12) . .
C18 C19 C20 121.3(16) . .
C22 C21 C20 119.3(14) . .
C22 C21 C41 119.8(15) . .
C20 C21 C41 111.7(12) . .
C44 C22 C21 119(2) . .
C44 C22 C23 107(2) . .
C21 C22 C23 117.1(16) . .
C24 C23 C7 121.3(18) . .
C24 C23 C22 104.5(15) . .
C7 C23 C22 124.0(17) . .
C23 C24 C25 122.0(17) . .
C23 C24 C45 107.5(18) . .
C25 C24 C45 119.2(15) . .
C24 C25 C26 119.5(16) . .
C24 C25 C48 118.3(14) . .
C26 C25 C48 107.3(17) . .
C25 C26 C8 120.0(19) . .
C25 C26 C27 107.6(16) . .
C8 C26 C27 123.1(18) . .
C28 C27 C49 138(3) . .
C28 C27 C26 111(2) . .
C49 C27 C26 100(2) . .
C27 C28 C10 133(3) . .
C27 C28 C29 107(3) . .
C10 C28 C29 114(2) . .
C30 C29 C28 102(2) . .
C29 C30 C11 112(2) . .
C29 C30 C31 117(2) . .
C11 C30 C31 120(2) . .
C32 C31 C53 116(3) . .
C32 C31 C30 120(3) . .
C53 C31 C30 118(3) . .
C31 C32 C56 130(2) . .
C31 C32 C13 118(2) . .
C56 C32 C13 96.2(16) . .
C35 C34 C14 136.0(16) . .
C35 C34 C56 114.3(11) . .
C14 C34 C56 99.8(13) . .
C34 C35 C58 122(3) . .
C38 C37 C60 130.9(17) . .
C37 C38 C17 107.9(16) . .
C37 C38 C39 120.5(17) . .
C17 C38 C39 124(2) . .
C62 C39 C40 115(2) . .
C62 C39 C38 116(2) . .
C40 C39 C38 112(2) . .
C41 C40 C19 112.8(15) . .
C41 C40 C39 116.8(17) . .
C19 C40 C39 123.1(18) . .
C42 C41 C40 126.3(18) . .
C42 C41 C21 119(2) . .
C40 C41 C21 103.7(12) . .
C41 C42 C43 122.0(18) . .
C41 C42 C63 115(2) . .
C43 C42 C63 116.9(11) . .
C42 C43 C44 114.4(18) . .
C42 C43 C66 122.9(13) . .
C44 C43 C66 115(2) . .
C22 C44 C45 115(3) . .
C22 C44 C43 125(3) . .
C45 C44 C43 118(3) . .
C46 C45 C44 124(2) . .
C46 C45 C24 117.4(17) . .
C44 C45 C24 103(2) . .
C45 C46 C67 125.7(18) . .
C45 C46 C47 122.7(14) . .
C67 C46 C47 100.1(12) . .
C48 C47 C69 111.5(15) . .
C48 C47 C46 120.3(11) . .
C69 C47 C46 113.4(11) . .
C48 C49 C27 120(2) . .
C48 C49 C50 112.6(11) . .
C27 C49 C50 112.7(19) . .
C70 C50 C49 109(2) . .
C72 C52 C53 120(3) . .
C31 C53 C54 116(3) . .
C31 C53 C52 123(3) . .
C54 C53 C52 112(2) . .
C74 C54 C53 123(2) . .
C74 C54 C55 110(2) . .
C53 C54 C55 117.2(17) . .
C56 C55 C54 126.7(18) . .
C56 C55 C57 114.5(17) . .
C54 C55 C57 105.2(17) . .
C58 C57 C75 130(3) . .
C58 C57 C55 116(2) . .
C75 C57 C55 105(2) . .
C57 C58 C35 122(4) . .
C57 C58 C59 111(3) . .
C35 C58 C59 121(4) . .
C60 C59 C77 123(2) . .
C60 C59 C58 116(3) . .
C77 C59 C58 114(2) . .
C59 C60 C37 132(2) . .
C59 C60 C61 118(2) . .
C37 C60 C61 106.2(19) . .
C60 C61 C79 118.7(16) . .
C60 C61 C62 123.9(15) . .
C79 C61 C62 100.9(15) . .
C63 C62 C39 126.5(18) . .
C63 C62 C61 106.9(14) . .
C39 C62 C61 119.2(19) . .
C64 C63 C62 117.3(12) . .
C64 C63 C42 118.4(12) . .
C62 C63 C42 118.4(13) . .
C63 C64 C65 129.2(12) . .
C63 C64 C79 107.1(13) . .
C65 C64 C79 115.7(11) . .
C80 C65 C64 122.7(15) . .
C80 C65 C66 120.7(17) . .
C64 C65 C66 113.7(11) . .
C67 C66 C65 116.5(14) . .
C67 C66 C43 119.1(12) . .
C65 C66 C43 118.0(14) . .
C46 C67 C66 117.3(14) . .
C46 C67 C68 115.1(15) . .
C66 C67 C68 120.4(11) . .
C81 C68 C69 121.8(15) . .
C81 C68 C67 122.1(13) . .
C69 C68 C67 104.4(11) . .
C47 C69 C70 128.4(17) . .
C47 C69 C68 106.5(12) . .
C70 C69 C68 116.7(16) . .
C69 C70 C71 121.0(18) . .
C69 C70 C50 119(3) . .
C71 C70 C50 114(3) . .
C82 C71 C70 119.8(17) . .
C82 C71 C72 115.4(19) . .
C70 C71 C72 116(2) . .
C52 C72 C71 127(2) . .
C52 C72 C73 123.1(18) . .
C71 C72 C73 99.9(16) . .
C74 C73 C83 125(2) . .
C74 C73 C72 112.3(17) . .
C83 C73 C72 110.3(16) . .
C73 C74 C54 130(2) . .
C73 C74 C75 111.7(18) . .
C54 C74 C75 110(2) . .
C57 C75 C76 121(3) . .
C57 C75 C74 109.2(19) . .
C76 C75 C74 118.7(19) . .
C77 C76 C75 117(2) . .
C77 C76 C33 113(2) . .
C75 C76 C33 119(2) . .
C76 C77 C78 106(2) . .
C76 C77 C59 125.8(19) . .
C78 C77 C59 115(2) . .
C79 C78 C84 124(3) . .
C79 C78 C77 122(3) . .
C84 C78 C77 110(2) . .
C78 C79 C64 119(2) . .
C78 C79 C61 121(2) . .
C64 C79 C61 107.4(14) . .
C84 C80 C65 117(2) . .
C84 C80 C81 112.4(19) . .
C65 C80 C81 120.0(14) . .
C68 C81 C82 118(2) . .
C68 C81 C80 118.7(14) . .
C82 C81 C80 118.3(18) . .
C71 C82 C81 121.8(17) . .
C71 C82 C83 106.8(17) . .
C81 C82 C83 122.1(18) . .
C33 C83 C73 138(2) . .
C33 C83 C82 108.1(16) . .
C73 C83 C82 107.1(17) . .
C99 N1 C99 104.1(3) 6_565 .
C99 N1 Ni1 127.92(16) 6_565 .
C99 N1 Ni1 127.92(16) . .
N1 Ni1 N3 177.86(14) . .
N1 Ni1 N2 89.98(7) . .
N3 Ni1 N2 89.97(7) . .
N1 Ni1 N2 89.98(7) . 6_565
N3 Ni1 N2 89.97(7) . 6_565
N2 Ni1 N2 177.74(14) . 6_565
C97 N2 C90 104.2(2) . .
C97 N2 Ni1 127.92(19) . .
C90 N2 Ni1 127.89(19) . .
C88 N3 C88 104.6(3) 6_565 .
C88 N3 Ni1 127.67(17) 6_565 .
C88 N3 Ni1 127.66(17) . .
C86 C85 H85A 109.5 . .
C86 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C86 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C87 C86 C85 113.1(3) . .
C87 C86 H86A 109.0 . .
C85 C86 H86A 109.0 . .
C87 C86 H86B 109.0 . .
C85 C86 H86B 109.0 . .
H86A C86 H86B 107.8 . .
C87 C87 C88 106.32(17) 6_565 .
C87 C87 C86 128.95(18) 6_565 .
C88 C87 C86 124.6(3) . .
C89 C88 N3 125.5(3) . .
C89 C88 C87 123.1(3) . .
N3 C88 C87 111.3(3) . .
C88 C89 C90 124.1(3) . .
C88 C89 H89 117.9 . .
C90 C89 H89 117.9 . .
N2 C90 C89 124.8(3) . .
N2 C90 C91 111.7(2) . .
C89 C90 C91 123.5(3) . .
C94 C91 C90 106.1(3) . .
C94 C91 C92 129.0(3) . .
C90 C91 C92 124.8(3) . .
C91 C92 C93 113.0(3) . .
C91 C92 H92A 109.0 . .
C93 C92 H92A 109.0 . .
C91 C92 H92B 109.0 . .
C93 C92 H92B 109.0 . .
H92A C92 H92B 107.8 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C91 C94 C97 106.1(3) . .
C91 C94 C95 129.2(3) . .
C97 C94 C95 124.7(3) . .
C94 C95 C96 113.0(3) . .
C94 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C94 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N2 C97 C98 124.9(3) . .
N2 C97 C94 111.9(2) . .
C98 C97 C94 123.2(3) . .
C99 C98 C97 124.1(3) . .
C99 C98 H98 118.0 . .
C97 C98 H98 118.0 . .
N1 C99 C98 125.2(3) . .
N1 C99 C100 111.5(3) . .
C98 C99 C100 123.3(3) . .
C100 C100 C99 106.41(16) 6_565 .
C100 C100 C101 128.67(17) 6_565 .
C99 C100 C101 124.7(3) . .
C100 C101 C102 111.9(3) . .
C100 C101 H10A 109.2 . .
C102 C101 H10A 109.2 . .
C100 C101 H10B 109.2 . .
C102 C101 H10B 109.2 . .
H10A C101 H10B 107.9 . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C104 C103 C108 116.7(7) . .
C104 C103 H103 121.7 . .
C108 C103 H103 121.7 . .
C103 C104 C105 122.1(6) . .
C103 C104 H104 119.0 . .
C105 C104 H104 119.0 . .
C106 C105 C104 119.0(6) . .
C106 C105 H105 120.5 . .
C104 C105 H105 120.5 . .
C105 C106 C107 121.2(6) . .
C105 C106 H106 119.4 . .
C107 C106 H106 119.4 . .
C106 C107 C108 119.7(7) . .
C106 C107 H107 120.1 . .
C108 C107 H107 120.1 . .
C107 C108 C103 121.2(7) . .
C107 C108 H108 119.4 . .
C103 C108 H108 119.4 . .
Eu3 Eu1 Eu3 80.4(6) 6_565 .
Eu3 Eu1 Eu4 56.0(5) 6_565 .
Eu3 Eu1 Eu4 24.4(3) . .
Eu3 Eu1 Eu4 24.4(3) 6_565 6_565
Eu3 Eu1 Eu4 56.0(5) . 6_565
Eu4 Eu1 Eu4 31.6(5) . 6_565
Eu3 Eu1 C1 94.8(8) 6_565 .
Eu3 Eu1 C1 94.8(8) . .
Eu4 Eu1 C1 94.9(8) . .
Eu4 Eu1 C1 94.9(8) 6_565 .
Eu3 Eu1 Eu5 26.66(13) 6_565 6_565
Eu3 Eu1 Eu5 71.9(3) . 6_565
Eu4 Eu1 Eu5 51.1(3) . 6_565
Eu4 Eu1 Eu5 29.1(2) 6_565 6_565
C1 Eu1 Eu5 120.1(8) . 6_565
Eu3 Eu1 Eu5 71.9(3) 6_565 .
Eu3 Eu1 Eu5 26.66(13) . .
Eu4 Eu1 Eu5 29.1(2) . .
Eu4 Eu1 Eu5 51.1(3) 6_565 .
C1 Eu1 Eu5 120.1(8) . .
Eu5 Eu1 Eu5 53.61(18) 6_565 .
Eu3 Eu1 Eu7 41.3(3) 6_565 6_565
Eu3 Eu1 Eu7 83.2(3) . 6_565
Eu4 Eu1 Eu7 66.4(3) . 6_565
Eu4 Eu1 Eu7 48.1(3) 6_565 6_565
C1 Eu1 Eu7 135.9(7) . 6_565
Eu5 Eu1 Eu7 18.96(19) 6_565 6_565
Eu5 Eu1 Eu7 59.8(2) . 6_565
Eu3 Eu1 Eu7 83.2(3) 6_565 .
Eu3 Eu1 Eu7 41.3(3) . .
Eu4 Eu1 Eu7 48.1(3) . .
Eu4 Eu1 Eu7 66.4(3) 6_565 .
C1 Eu1 Eu7 135.9(7) . .
Eu5 Eu1 Eu7 59.8(2) 6_565 .
Eu5 Eu1 Eu7 18.96(19) . .
Eu7 Eu1 Eu7 58.8(4) 6_565 .
Eu3 Eu1 Eu6 53.4(2) 6_565 6_565
Eu3 Eu1 Eu6 67.8(3) . 6_565
Eu4 Eu1 Eu6 56.5(3) . 6_565
Eu4 Eu1 Eu6 49.9(3) 6_565 6_565
C1 Eu1 Eu6 144.8(8) . 6_565
Eu5 Eu1 Eu6 26.7(2) 6_565 6_565
Eu5 Eu1 Eu6 42.2(2) . 6_565
Eu7 Eu1 Eu6 19.7(3) 6_565 6_565
Eu7 Eu1 Eu6 39.1(3) . 6_565
Eu3 Eu1 Eu6 67.8(3) 6_565 .
Eu3 Eu1 Eu6 53.4(2) . .
Eu4 Eu1 Eu6 49.9(3) . .
Eu4 Eu1 Eu6 56.5(3) 6_565 .
C1 Eu1 Eu6 144.8(8) . .
Eu5 Eu1 Eu6 42.2(2) 6_565 .
Eu5 Eu1 Eu6 26.7(2) . .
Eu7 Eu1 Eu6 39.1(3) 6_565 .
Eu7 Eu1 Eu6 19.7(3) . .
Eu6 Eu1 Eu6 19.5(4) 6_565 .
Eu4 Eu3 Eu5 67.3(4) . .
Eu4 Eu3 Eu1 103.9(5) . .
Eu5 Eu3 Eu1 115.6(4) . .
Eu4 Eu3 Eu7 91.3(4) . .
Eu5 Eu3 Eu7 27.3(2) . .
Eu1 Eu3 Eu7 98.3(6) . .
Eu4 Eu3 Eu4 30.7(5) . 6_565
Eu5 Eu3 Eu4 80.0(2) . 6_565
Eu1 Eu3 Eu4 73.2(3) . 6_565
Eu7 Eu3 Eu4 94.3(3) . 6_565
Eu4 Eu3 Eu3 54.1(4) . 6_565
Eu5 Eu3 Eu3 91.51(12) . 6_565
Eu1 Eu3 Eu3 49.8(3) . 6_565
Eu7 Eu3 Eu3 95.9(3) . 6_565
Eu4 Eu3 Eu3 23.46(17) 6_565 6_565
Eu4 Eu3 Eu6 72.9(4) . .
Eu5 Eu3 Eu6 26.6(3) . .
Eu1 Eu3 Eu6 89.1(5) . .
Eu7 Eu3 Eu6 23.1(3) . .
Eu4 Eu3 Eu6 71.3(3) 6_565 .
Eu3 Eu3 Eu6 73.8(2) 6_565 .
Eu4 Eu3 C48 132.7(5) . .
Eu5 Eu3 C48 80.3(2) . .
Eu1 Eu3 C48 121.3(5) . .
Eu7 Eu3 C48 70.4(3) . .
Eu4 Eu3 C48 159.5(2) 6_565 .
Eu3 Eu3 C48 163.45(19) 6_565 .
Eu6 Eu3 C48 93.3(3) . .
Eu4 Eu3 Eu5 45.0(3) . 6_565
Eu5 Eu3 Eu5 62.27(17) . 6_565
Eu1 Eu3 Eu5 68.89(14) . 6_565
Eu7 Eu3 Eu5 69.9(3) . 6_565
Eu4 Eu3 Eu5 26.27(19) 6_565 6_565
Eu3 Eu3 Eu5 29.24(8) 6_565 6_565
Eu6 Eu3 Eu5 46.8(3) . 6_565
C48 Eu3 Eu5 140.1(2) . 6_565
Eu4 Eu3 Eu6 62.9(3) . 6_565
Eu5 Eu3 Eu6 42.0(2) . 6_565
Eu1 Eu3 Eu6 76.0(4) . 6_565
Eu7 Eu3 Eu6 42.5(4) . 6_565
Eu4 Eu3 Eu6 53.5(3) 6_565 6_565
Eu3 Eu3 Eu6 53.9(2) 6_565 6_565
Eu6 Eu3 Eu6 19.9(4) . 6_565
C48 Eu3 Eu6 112.9(3) . 6_565
Eu5 Eu3 Eu6 27.7(2) 6_565 6_565
Eu4 Eu3 Eu7 60.2(3) . 6_565
Eu5 Eu3 Eu7 59.9(2) . 6_565
Eu1 Eu3 Eu7 61.6(2) . 6_565
Eu7 Eu3 Eu7 59.9(5) . 6_565
Eu4 Eu3 Eu7 41.1(3) 6_565 6_565
Eu3 Eu3 Eu7 36.0(2) 6_565 6_565
Eu6 Eu3 Eu7 38.2(3) . 6_565
C48 Eu3 Eu7 129.5(3) . 6_565
Eu5 Eu3 Eu7 15.89(19) 6_565 6_565
Eu6 Eu3 Eu7 18.6(3) 6_565 6_565
Eu3 Eu4 Eu4 125.9(4) . 6_565
Eu3 Eu4 Eu5 70.2(5) . .
Eu4 Eu4 Eu5 117.1(3) 6_565 .
Eu3 Eu4 Eu3 102.4(4) . 6_565
Eu4 Eu4 Eu3 23.46(17) 6_565 6_565
Eu5 Eu4 Eu3 112.5(3) . 6_565
Eu3 Eu4 Eu7 61.6(5) . .
Eu4 Eu4 Eu7 110.9(4) 6_565 .
Eu5 Eu4 Eu7 15.0(2) . .
Eu3 Eu4 Eu7 101.3(3) 6_565 .
Eu3 Eu4 Eu5 116.8(3) . 6_565
Eu4 Eu4 Eu5 32.6(2) 6_565 6_565
Eu5 Eu4 Eu5 84.5(3) . 6_565
Eu3 Eu4 Eu5 37.43(15) 6_565 6_565
Eu7 Eu4 Eu5 79.3(3) . 6_565
Eu3 Eu4 Eu1 51.7(3) . .
Eu4 Eu4 Eu1 74.2(2) 6_565 .
Eu5 Eu4 Eu1 94.1(5) . .
Eu3 Eu4 Eu1 50.74(16) 6_565 .
Eu7 Eu4 Eu1 79.2(5) . .
Eu5 Eu4 Eu1 74.8(2) 6_565 .
Eu3 Eu4 Eu6 83.7(5) . .
Eu4 Eu4 Eu6 87.3(3) 6_565 .
Eu5 Eu4 Eu6 30.1(3) . .
Eu3 Eu4 Eu6 83.6(3) 6_565 .
Eu7 Eu4 Eu6 25.9(3) . .
Eu5 Eu4 Eu6 54.8(3) 6_565 .
Eu1 Eu4 Eu6 81.9(5) . .
Eu3 Eu4 Eu6 97.6(4) . 6_565
Eu4 Eu4 Eu6 64.1(3) 6_565 6_565
Eu5 Eu4 Eu6 53.2(3) . 6_565
Eu3 Eu4 Eu6 62.5(3) 6_565 6_565
Eu7 Eu4 Eu6 48.0(4) . 6_565
Eu5 Eu4 Eu6 31.6(3) 6_565 6_565
Eu1 Eu4 Eu6 76.4(4) . 6_565
Eu6 Eu4 Eu6 23.2(5) . 6_565
Eu3 Eu4 C20 116.7(4) . .
Eu4 Eu4 C20 76.27(17) 6_565 .
Eu5 Eu4 C20 158.8(4) . .
Eu3 Eu4 C20 86.3(3) 6_565 .
Eu7 Eu4 C20 172.4(5) . .
Eu5 Eu4 C20 107.4(4) 6_565 .
Eu1 Eu4 C20 105.8(5) . .
Eu6 Eu4 C20 158.8(5) . .
Eu6 Eu4 C20 138.3(4) 6_565 .
Eu3 Eu4 Eu7 102.4(4) . 6_565
Eu4 Eu4 Eu7 44.8(3) 6_565 6_565
Eu5 Eu4 Eu7 73.5(3) . 6_565
Eu3 Eu4 Eu7 41.5(2) 6_565 6_565
Eu7 Eu4 Eu7 66.1(6) . 6_565
Eu5 Eu4 Eu7 15.3(2) 6_565 6_565
Eu1 Eu4 Eu7 65.9(3) . 6_565
Eu6 Eu4 Eu7 43.5(4) . 6_565
Eu6 Eu4 Eu7 21.1(3) 6_565 6_565
C20 Eu4 Eu7 121.0(4) . 6_565
Eu7 Eu5 Eu4 143.1(5) . .
Eu7 Eu5 Eu3 110.0(5) . .
Eu4 Eu5 Eu3 42.5(3) . .
Eu7 Eu5 Eu6 48.5(7) . .
Eu4 Eu5 Eu6 120.7(6) . .
Eu3 Eu5 Eu6 127.0(4) . .
Eu7 Eu5 Eu6 69.6(7) . 6_565
Eu4 Eu5 Eu6 96.3(4) . 6_565
Eu3 Eu5 Eu6 112.3(3) . 6_565
Eu6 Eu5 Eu6 24.6(5) . 6_565
Eu7 Eu5 Eu4 125.4(6) . 6_565
Eu4 Eu5 Eu4 30.3(5) . 6_565
Eu3 Eu5 Eu4 62.5(2) . 6_565
Eu6 Eu5 Eu4 90.6(5) . 6_565
Eu6 Eu5 Eu4 66.1(4) 6_565 6_565
Eu7 Eu5 Eu5 99.8(7) . 6_565
Eu4 Eu5 Eu5 62.9(3) . 6_565
Eu3 Eu5 Eu5 88.49(12) . 6_565
Eu6 Eu5 Eu5 58.3(5) . 6_565
Eu6 Eu5 Eu5 33.7(3) 6_565 6_565
Eu4 Eu5 Eu5 32.6(2) 6_565 6_565
Eu7 Eu5 Eu1 86.4(6) . .
Eu4 Eu5 Eu1 56.8(5) . .
Eu3 Eu5 Eu1 37.7(3) . .
Eu6 Eu5 Eu1 89.3(5) . .
Eu6 Eu5 Eu1 76.8(4) 6_565 .
Eu4 Eu5 Eu1 54.1(3) 6_565 .
Eu5 Eu5 Eu1 63.19(9) 6_565 .
Eu7 Eu5 Eu7 80.7(9) . 6_565
Eu4 Eu5 Eu7 79.0(4) . 6_565
Eu3 Eu5 Eu7 95.0(2) . 6_565
Eu6 Eu5 Eu7 41.8(5) . 6_565
Eu6 Eu5 Eu7 18.4(3) 6_565 6_565
Eu4 Eu5 Eu7 49.4(3) 6_565 6_565
Eu5 Eu5 Eu7 19.1(2) 6_565 6_565
Eu1 Eu5 Eu7 61.8(2) . 6_565
Eu7 Eu5 Eu3 108.3(5) . 6_565
Eu4 Eu5 Eu3 41.2(3) . 6_565
Eu3 Eu5 Eu3 59.25(11) . 6_565
Eu6 Eu5 Eu3 80.9(4) . 6_565
Eu6 Eu5 Eu3 58.0(3) 6_565 6_565
Eu4 Eu5 Eu3 18.23(15) 6_565 6_565
Eu5 Eu5 Eu3 29.24(8) 6_565 6_565
Eu1 Eu5 Eu3 39.3(2) . 6_565
Eu7 Eu5 Eu3 39.7(2) 6_565 6_565
Eu7 Eu5 C48 75.1(7) . .
Eu4 Eu5 C48 106.5(4) . .
Eu3 Eu5 C48 71.2(2) . .
Eu6 Eu5 C48 123.4(5) . .
Eu6 Eu5 C48 143.5(4) 6_565 .
Eu4 Eu5 C48 133.4(3) 6_565 .
Eu5 Eu5 C48 155.22(19) 6_565 .
Eu1 Eu5 C48 92.1(2) . .
Eu7 Eu5 C48 145.5(3) 6_565 .
Eu3 Eu5 C48 128.6(2) 6_565 .
Eu7 Eu6 Eu6 148.6(7) . 6_565
Eu7 Eu6 Eu5 42.3(6) . .
Eu6 Eu6 Eu5 121.7(5) 6_565 .
Eu7 Eu6 Eu7 133.0(9) . 6_565
Eu6 Eu6 Eu7 15.6(3) 6_565 6_565
Eu5 Eu6 Eu7 110.8(7) . 6_565
Eu7 Eu6 Eu5 121.4(9) . 6_565
Eu6 Eu6 Eu5 33.7(3) 6_565 6_565
Eu5 Eu6 Eu5 88.0(6) . 6_565
Eu7 Eu6 Eu5 25.9(3) 6_565 6_565
Eu7 Eu6 Eu4 65.8(7) . .
Eu6 Eu6 Eu4 92.7(3) 6_565 .
Eu5 Eu6 Eu4 29.2(3) . .
Eu7 Eu6 Eu4 81.6(5) 6_565 .
Eu5 Eu6 Eu4 59.1(4) 6_565 .
Eu7 Eu6 C84 133.0(8) . .
Eu6 Eu6 C84 77.7(3) 6_565 .
Eu5 Eu6 C84 140.2(6) . .
Eu7 Eu6 C84 93.0(4) 6_565 .
Eu5 Eu6 C84 104.5(4) 6_565 .
Eu4 Eu6 C84 145.2(5) . .
Eu7 Eu6 Eu3 46.3(6) . .
Eu6 Eu6 Eu3 106.2(2) 6_565 .
Eu5 Eu6 Eu3 26.4(3) . .
Eu7 Eu6 Eu3 92.0(5) 6_565 .
Eu5 Eu6 Eu3 75.2(3) 6_565 .
Eu4 Eu6 Eu3 23.40(19) . .
C84 Eu6 Eu3 165.6(5) . .
Eu7 Eu6 Eu4 92.3(8) . 6_565
Eu6 Eu6 Eu4 64.1(3) 6_565 6_565
Eu5 Eu6 Eu4 57.7(4) . 6_565
Eu7 Eu6 Eu4 53.6(4) 6_565 6_565
Eu5 Eu6 Eu4 30.6(3) 6_565 6_565
Eu4 Eu6 Eu4 28.6(4) . 6_565
C84 Eu6 Eu4 129.6(5) . 6_565
Eu3 Eu6 Eu4 46.2(3) . 6_565
Eu7 Eu6 C33 123.2(9) . .
Eu6 Eu6 C33 78.9(2) 6_565 .
Eu5 Eu6 C33 158.3(7) . .
Eu7 Eu6 C33 90.7(4) 6_565 .
Eu5 Eu6 C33 112.3(4) 6_565 .
Eu4 Eu6 C33 171.0(6) . .
C84 Eu6 C33 29.8(4) . .
Eu3 Eu6 C33 163.5(5) . .
Eu4 Eu6 C33 142.8(5) 6_565 .
Eu7 Eu6 Eu3 97.1(7) . 6_565
Eu6 Eu6 Eu3 53.9(2) 6_565 6_565
Eu5 Eu6 Eu3 71.3(4) . 6_565
Eu7 Eu6 Eu3 40.1(3) 6_565 6_565
Eu5 Eu6 Eu3 25.71(15) 6_565 6_565
Eu4 Eu6 Eu3 42.8(3) . 6_565
C84 Eu6 Eu3 129.7(4) . 6_565
Eu3 Eu6 Eu3 52.4(2) . 6_565
Eu4 Eu6 Eu3 19.47(17) 6_565 6_565
C33 Eu6 Eu3 130.4(4) . 6_565
Eu7 Eu6 Eu1 68.4(6) . .
Eu6 Eu6 Eu1 80.3(2) 6_565 .
Eu5 Eu6 Eu1 64.0(5) . .
Eu7 Eu6 Eu1 64.6(3) 6_565 .
Eu5 Eu6 Eu1 61.0(3) 6_565 .
Eu4 Eu6 Eu1 48.3(5) . .
C84 Eu6 Eu1 154.4(5) . .
Eu3 Eu6 Eu1 37.6(3) . .
Eu4 Eu6 Eu1 47.1(4) 6_565 .
C33 Eu6 Eu1 131.9(6) . .
Eu3 Eu6 Eu1 36.3(3) 6_565 .
Eu5 Eu7 Eu6 89.2(8) . .
Eu5 Eu7 Eu3 42.7(4) . .
Eu6 Eu7 Eu3 110.5(7) . .
Eu5 Eu7 Eu6 84.5(6) . 6_565
Eu6 Eu7 Eu6 15.7(5) . 6_565
Eu3 Eu7 Eu6 97.4(4) . 6_565
Eu5 Eu7 Eu4 22.0(3) . .
Eu6 Eu7 Eu4 88.3(7) . .
Eu3 Eu7 Eu4 27.08(19) . .
Eu6 Eu7 Eu4 78.4(4) 6_565 .
Eu5 Eu7 C48 85.8(8) . .
Eu6 Eu7 C48 172.7(9) . .
Eu3 Eu7 C48 69.0(4) . .
Eu6 Eu7 C48 166.4(5) 6_565 .
Eu4 Eu7 C48 89.1(5) . .
Eu5 Eu7 Eu5 61.1(5) . 6_565
Eu6 Eu7 Eu5 40.2(6) . 6_565
Eu3 Eu7 Eu5 70.5(2) . 6_565
Eu6 Eu7 Eu5 27.5(3) 6_565 6_565
Eu4 Eu7 Eu5 51.3(3) . 6_565
C48 Eu7 Eu5 139.2(4) . 6_565
Eu5 Eu7 Eu7 80.2(7) . 6_565
Eu6 Eu7 Eu7 31.4(7) . 6_565
Eu3 Eu7 Eu7 84.1(3) . 6_565
Eu6 Eu7 Eu7 15.6(3) 6_565 6_565
Eu4 Eu7 Eu7 69.1(4) . 6_565
C48 Eu7 Eu7 151.6(2) . 6_565
Eu5 Eu7 Eu7 19.1(2) 6_565 6_565
Eu5 Eu7 Eu1 74.6(6) . .
Eu6 Eu7 Eu1 91.9(7) . .
Eu3 Eu7 Eu1 40.4(4) . .
Eu6 Eu7 Eu1 76.2(4) 6_565 .
Eu4 Eu7 Eu1 52.7(5) . .
C48 Eu7 Eu1 91.9(3) . .
Eu5 Eu7 Eu1 58.4(2) 6_565 .
Eu7 Eu7 Eu1 60.6(2) 6_565 .
Eu5 Eu7 Eu4 39.2(4) . 6_565
Eu6 Eu7 Eu4 66.6(7) . 6_565
Eu3 Eu7 Eu4 44.2(2) . 6_565
Eu6 Eu7 Eu4 54.9(4) 6_565 6_565
Eu4 Eu7 Eu4 24.3(4) . 6_565
C48 Eu7 Eu4 112.0(4) . 6_565
Eu5 Eu7 Eu4 27.46(19) 6_565 6_565
Eu7 Eu7 Eu4 44.8(3) 6_565 6_565
Eu1 Eu7 Eu4 47.7(4) . 6_565
Eu5 Eu7 Eu3 55.9(4) . 6_565
Eu6 Eu7 Eu3 64.4(6) . 6_565
Eu3 Eu7 Eu3 48.19(15) . 6_565
Eu6 Eu7 Eu3 49.8(3) 6_565 6_565
Eu4 Eu7 Eu3 37.6(2) . 6_565
C48 Eu7 Eu3 116.6(4) . 6_565
Eu5 Eu7 Eu3 25.10(9) 6_565 6_565
Eu7 Eu7 Eu3 36.0(2) 6_565 6_565
Eu1 Eu7 Eu3 35.2(2) . 6_565
Eu4 Eu7 Eu3 17.36(14) 6_565 6_565
C111 C109 C110 115(2) 2_556 .
C111 C109 H109 122.6 2_556 .
C110 C109 H109 122.6 . .
C109 C110 C111 116.8(15) . .
C109 C110 H110 121.6 . .
C111 C110 H110 121.6 . .
C109 C111 C110 123(2) 2_556 .
C109 C111 H111 118.4 2_556 .
C110 C111 H111 118.5 . .
S1 C112 S1 168(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.381(19) .
C1 C9 1.386(19) .
C1 C2 1.44(3) .
C1 Eu1 2.727(19) .
C20 C6 1.312(16) .
C20 C21 1.382(16) .
C20 C19 1.523(15) .
C20 Eu4 2.882(11) 6_565
C20 Eu4 2.882(11) .
C33 C83 1.088(17) .
C33 C84 1.456(17) .
C33 C76 1.653(15) .
C33 Eu6 2.921(15) .
C33 Eu6 2.921(15) 6_565
C48 C47 1.203(15) .
C48 C49 1.293(18) .
C48 C25 1.55(2) .
C48 Eu3 2.961(7) .
C48 Eu7 2.988(15) .
C48 Eu5 3.083(9) .
C56 C55 1.16(2) .
C56 C34 1.483(17) .
C56 C32 1.51(2) .
C84 C80 1.35(2) .
C84 C78 1.46(3) .
C84 Eu6 2.636(13) .
C84 Eu6 2.636(13) 6_565
C2 C12 1.15(3) .
C2 C3 1.69(4) .
C3 C4 1.35(3) .
C3 C15 1.35(3) .
C4 C18 1.43(3) .
C4 C5 1.44(2) .
C5 C6 1.451(16) .
C6 C7 1.50(2) .
C7 C23 1.41(2) .
C7 C8 1.48(3) .
C8 C26 1.44(3) .
C8 C9 1.50(2) .
C9 C10 1.43(3) .
C10 C28 1.25(3) .
C10 C11 1.59(3) .
C11 C30 1.38(3) .
C11 C12 1.52(3) .
C12 C13 1.52(3) .
C13 C14 1.36(3) .
C13 C32 1.59(4) .
C14 C34 1.40(3) .
C14 C15 1.56(3) .
C15 C16 1.33(3) .
C16 C17 1.49(3) .
C17 C38 1.43(2) .
C17 C18 1.47(3) .
C18 C19 1.49(2) .
C19 C40 1.42(2) .
C21 C22 1.33(2) .
C21 C41 1.48(2) .
C22 C44 1.30(3) .
C22 C23 1.45(3) .
C23 C24 1.39(3) .
C24 C25 1.40(3) .
C24 C45 1.50(3) .
C25 C26 1.42(2) .
C26 C27 1.53(3) .
C27 C28 1.23(3) .
C27 C49 1.43(2) .
C28 C29 1.615(18) .
C29 C30 1.37(3) .
C30 C31 1.52(3) .
C31 C32 1.27(4) .
C31 C53 1.41(3) .
C34 C35 1.31(2) .
C35 C58 1.39(4) .
C37 C38 1.42(3) .
C37 C60 1.43(3) .
C38 C39 1.53(4) .
C39 C62 1.38(3) .
C39 C40 1.50(3) .
C40 C41 1.42(3) .
C41 C42 1.349(19) .
C42 C43 1.38(3) .
C42 C63 1.51(2) .
C43 C44 1.49(4) .
C43 C66 1.522(18) .
C44 C45 1.32(5) .
C45 C46 1.31(2) .
C46 C67 1.338(18) .
C46 C47 1.55(2) .
C47 C69 1.375(18) .
C49 C50 1.68(3) .
C50 C70 1.49(3) .
C52 C72 1.34(3) .
C52 C53 1.52(4) .
C53 C54 1.46(3) .
C54 C74 1.31(3) .
C54 C55 1.49(3) .
C55 C57 1.60(3) .
C57 C58 1.35(6) .
C57 C75 1.36(2) .
C58 C59 1.56(4) .
C59 C60 1.27(3) .
C59 C77 1.55(4) .
C60 C61 1.539(16) .
C61 C79 1.556(16) .
C61 C62 1.593(16) .
C62 C63 1.37(2) .
C63 C64 1.343(17) .
C64 C65 1.42(2) .
C64 C79 1.51(2) .
C65 C80 1.39(3) .
C65 C66 1.488(17) .
C66 C67 1.42(2) .
C67 C68 1.50(2) .
C68 C81 1.31(3) .
C68 C69 1.443(16) .
C69 C70 1.38(4) .
C70 C71 1.39(4) .
C71 C82 1.30(3) .
C71 C72 1.47(2) .
C72 C73 1.54(3) .
C73 C74 1.28(2) .
C73 C83 1.36(2) .
C74 C75 1.55(4) .
C75 C76 1.38(3) .
C76 C77 1.30(4) .
C77 C78 1.56(3) .
C78 C79 1.20(3) .
C80 C81 1.50(3) .
C81 C82 1.45(2) .
C82 C83 1.53(2) .
N1 C99 1.374(3) 6_565
N1 C99 1.374(3) .
N1 Ni1 1.957(3) .
Ni1 N3 1.958(3) .
Ni1 N2 1.970(2) .
Ni1 N2 1.970(2) 6_565
N2 C97 1.369(4) .
N2 C90 1.374(4) .
N3 C88 1.377(3) 6_565
N3 C88 1.377(3) .
C85 C86 1.526(5) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.497(4) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C87 1.366(6) 6_565
C87 C88 1.447(4) .
C88 C89 1.371(4) .
C89 C90 1.381(4) .
C89 H89 0.9500 .
C90 C91 1.444(4) .
C91 C94 1.362(4) .
C91 C92 1.496(4) .
C92 C93 1.530(6) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C97 1.443(4) .
C94 C95 1.499(4) .
C95 C96 1.533(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.382(4) .
C98 C99 1.379(4) .
C98 H98 0.9500 .
C99 C100 1.444(4) .
C100 C100 1.351(6) 6_565
C100 C101 1.505(4) .
C101 C102 1.529(5) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 C104 1.383(9) .
C103 C108 1.414(12) .
C103 H103 0.9500 .
C104 C105 1.396(9) .
C104 H104 0.9500 .
C105 C106 1.360(9) .
C105 H105 0.9500 .
C106 C107 1.372(11) .
C106 H106 0.9500 .
C107 C108 1.377(13) .
C107 H107 0.9500 .
C108 H108 0.9500 .
Eu1 Eu3 2.029(12) 6_565
Eu1 Eu3 2.029(12) .
Eu1 Eu4 2.509(16) .
Eu1 Eu4 2.509(16) 6_565
Eu1 Eu5 2.992(7) 6_565
Eu1 Eu5 2.992(7) .
Eu1 Eu7 3.097(9) 6_565
Eu1 Eu7 3.097(9) .
Eu1 Eu6 3.329(13) 6_565
Eu1 Eu6 3.329(13) .
Eu3 Eu4 1.068(8) .
Eu3 Eu5 1.489(4) .
Eu3 Eu7 2.064(10) .
Eu3 Eu4 2.174(9) 6_565
Eu3 Eu3 2.620(2) 6_565
Eu3 Eu6 2.672(11) .
Eu3 Eu5 3.047(3) 6_565
Eu3 Eu6 3.177(11) 6_565
Eu3 Eu7 3.497(7) 6_565
Eu4 Eu4 1.368(19) 6_565
Eu4 Eu5 1.460(9) .
Eu4 Eu3 2.174(9) 6_565
Eu4 Eu7 2.345(12) .
Eu4 Eu5 2.413(8) 6_565
Eu4 Eu6 2.570(13) .
Eu4 Eu6 2.854(12) 6_565
Eu4 Eu7 3.108(9) 6_565
Eu5 Eu7 1.008(10) .
Eu5 Eu6 1.497(12) .
Eu5 Eu6 2.298(12) 6_565
Eu5 Eu4 2.413(8) 6_565
Eu5 Eu5 2.698(6) 6_565
Eu5 Eu7 3.036(8) 6_565
Eu5 Eu3 3.047(3) 6_565
Eu6 Eu7 1.121(14) .
Eu6 Eu6 1.13(2) 6_565
Eu6 Eu7 2.163(17) 6_565
Eu6 Eu5 2.298(12) 6_565
Eu6 Eu4 2.854(12) 6_565
Eu6 Eu3 3.177(11) 6_565
Eu7 Eu6 2.163(17) 6_565
Eu7 Eu5 3.037(8) 6_565
Eu7 Eu7 3.04(2) 6_565
Eu7 Eu4 3.108(9) 6_565
Eu7 Eu3 3.497(7) 6_565
C109 C111 1.26(3) 2_556
C109 C110 1.399(10) .
C109 H109 0.9500 .
C110 C111 1.403(10) .
C110 H110 0.9500 .
C111 C109 1.26(3) 2_556
C111 H111 0.9500 .
S1 C112 1.509(9) .
C112 S1 1.509(9) 2_556
