#------------------------------------------------------------------------------
#$Date: 2018-12-18 01:24:53 +0200 (Tue, 18 Dec 2018) $
#$Revision: 212627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550368.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_1550368
loop_
_publ_author_name
'Bao, Lipiao'
'Yu, Pengyuan'
'Pan, Changwang'
'Shen, Wangqiang'
'Lu, Xing'
_publ_section_title
;
 Crystallographic identification of Eu@C2n (2n = 88, 86 and 84):
 completing a transformation map for existing metallofullerenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04906H
_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-2016/6
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2018-12-17 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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (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         1.767
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     1744
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1101P)²+57.0462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8497
_reflns_number_total             9504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04906h2.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               1550368
_shelx_shelxl_version_number     2016/6
_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 0.6950(6) 0.500000 0.4816(4) 0.103(3) Uani 1 2 d DS TU P . .
C20 C 0.5605(4) 0.500000 0.5438(5) 0.081(3) Uani 1 2 d S TU P . .
C2 C 0.7318(7) 0.4297(11) 0.4966(9) 0.101(4) Uani 0.5 1 d D U P A -1
C3 C 0.6998(7) 0.3557(11) 0.5148(8) 0.080(5) Uani 0.5 1 d D U P A -1
C4 C 0.6461(7) 0.3829(9) 0.5078(7) 0.066(4) Uani 0.5 1 d D U P A -1
C5 C 0.6420(5) 0.4737(7) 0.4874(4) 0.070(4) Uani 0.5 1 d D U P A -1
C6 C 0.5989(6) 0.5292(8) 0.5091(5) 0.069(3) Uani 0.5 1 d . U P A -1
C7 C 0.6149(9) 0.6242(12) 0.5216(7) 0.071(4) Uani 0.5 1 d . U P A -1
C8 C 0.6709(9) 0.6510(11) 0.5152(7) 0.062(4) Uani 0.5 1 d . U P A -1
C9 C 0.7089(11) 0.5873(14) 0.4971(10) 0.103(4) Uani 0.5 1 d . U P A -1
C10 C 0.7658(7) 0.5983(11) 0.5225(7) 0.092(5) Uani 0.5 1 d D U P A -1
C11 C 0.8027(8) 0.5261(11) 0.5389(10) 0.119(7) Uani 0.5 1 d D U P A -1
C12 C 0.7823(10) 0.4419(18) 0.5288(12) 0.123(7) Uani 0.5 1 d D U P A -1
C13 C 0.8082(7) 0.3810(11) 0.5770(8) 0.113(6) Uani 0.5 1 d D U P A -1
C14 C 0.7734(6) 0.3087(10) 0.5904(7) 0.072(4) Uani 0.5 1 d D U P A -1
C15 C 0.7186(8) 0.2973(12) 0.5616(11) 0.076(5) Uani 0.5 1 d . U P A -1
C16 C 0.6848(7) 0.2581(9) 0.6010(10) 0.067(4) Uani 0.5 1 d . U P A -1
C17 C 0.6270(8) 0.2781(14) 0.5962(11) 0.064(5) Uani 0.5 1 d . U P A -1
C18 C 0.6083(8) 0.3457(12) 0.5483(9) 0.064(4) Uani 0.5 1 d . U P A -1
C19 C 0.5649(6) 0.4032(10) 0.5655(8) 0.072(4) Uani 0.5 1 d . U P A -1
C21 C 0.5378(5) 0.5434(10) 0.5945(7) 0.068(3) Uani 0.5 1 d . U P A -1
C22 C 0.5478(7) 0.6288(12) 0.6054(9) 0.067(4) Uani 0.5 1 d . U P A -1
C23 C 0.5854(7) 0.6703(13) 0.5655(8) 0.069(4) Uani 0.5 1 d . U P A -1
C24 C 0.6091(7) 0.7371(13) 0.6050(9) 0.064(4) Uani 0.5 1 d D U P A -1
C25 C 0.6618(6) 0.7636(10) 0.6019(6) 0.072(4) Uani 0.5 1 d D U P A -1
C26 C 0.6932(7) 0.7216(12) 0.5561(7) 0.081(5) Uani 0.5 1 d D U P A -1
C27 C 0.7465(6) 0.7283(9) 0.5863(6) 0.097(5) Uani 0.5 1 d D U P A -1
C28 C 0.7824(7) 0.6641(10) 0.5701(7) 0.107(6) Uani 0.5 1 d D U P A -1
C29 C 0.8215(7) 0.6341(11) 0.6226(7) 0.104(6) Uani 0.5 1 d D U P A -1
C30 C 0.8365(6) 0.5498(10) 0.5981(9) 0.103(5) Uani 0.5 1 d D U P A -1
C31 C 0.8561(6) 0.487(3) 0.6542(10) 0.112(7) Uani 0.5 1 d . U P A -1
C32 C 0.8430(6) 0.3995(11) 0.6380(10) 0.100(6) Uani 0.5 1 d D U P A -1
C33 C 0.7437(5) 0.4786(9) 0.9019(5) 0.084(5) Uani 0.5 1 d D U P A -1
C34 C 0.7845(4) 0.2788(6) 0.6580(5) 0.053(2) Uani 0.5 1 d D U P A -1
C35 C 0.7489(6) 0.2467(8) 0.7026(7) 0.070(3) Uani 0.5 1 d D U P A -1
C36 C 0.6992(9) 0.2333(11) 0.6791(11) 0.080(5) Uani 0.5 1 d . U P A -1
C37 C 0.6487(8) 0.2442(9) 0.7063(9) 0.073(4) Uani 0.5 1 d . U P A -1
C38 C 0.6064(8) 0.2732(12) 0.6595(10) 0.069(4) Uani 0.5 1 d . U P A -1
C39 C 0.5621(17) 0.332(2) 0.6811(15) 0.055(5) Uani 0.5 1 d . U P A -1
C40 C 0.5450(6) 0.4005(12) 0.6284(9) 0.065(4) Uani 0.5 1 d . U P A -1
C41 C 0.5306(4) 0.4842(16) 0.6513(6) 0.068(5) Uani 0.5 1 d . U P A -1
C42 C 0.5410(4) 0.5159(16) 0.7147(6) 0.063(5) Uani 0.5 1 d . U P A -1
C43 C 0.5553(5) 0.6039(10) 0.7283(6) 0.054(3) Uani 0.5 1 d . U P A -1
C44 C 0.5593(19) 0.657(3) 0.6671(18) 0.074(7) Uani 0.5 1 d . U P A -1
C45 C 0.5878(6) 0.7320(15) 0.6725(10) 0.070(5) Uani 0.5 1 d D U P A -1
C46 C 0.6203(5) 0.7527(8) 0.7262(5) 0.060(3) Uani 0.5 1 d D U P A -1
C47 C 0.6748(5) 0.7822(8) 0.7227(5) 0.067(3) Uani 0.5 1 d D U P A -1
C48 C 0.6948(5) 0.7853(12) 0.6609(5) 0.080(5) Uani 0.5 1 d D U P A -1
C49 C 0.7476(5) 0.7609(8) 0.6526(5) 0.087(4) Uani 0.5 1 d D U P A -1
C50 C 0.7826(5) 0.7268(7) 0.7083(6) 0.086(4) Uani 0.5 1 d D U P A -1
C51 C 0.8294(7) 0.3313(13) 0.6839(8) 0.083(5) Uani 0.5 1 d D U P A -1
C52 C 0.8427(8) 0.6036(17) 0.7429(11) 0.094(6) Uani 0.5 1 d D U P A -1
C53 C 0.8606(5) 0.505(2) 0.7228(9) 0.105(5) Uani 0.5 1 d D U P A -1
C54 C 0.8559(5) 0.4443(14) 0.7705(9) 0.084(5) Uani 0.5 1 d D U P A -1
C55 C 0.8361(6) 0.3536(11) 0.7487(8) 0.077(4) Uani 0.5 1 d D U P A -1
C56 C 0.8199(8) 0.6597(14) 0.6919(8) 0.099(7) Uani 0.5 1 d D U P A -1
C57 C 0.7995(7) 0.3209(12) 0.7950(8) 0.084(5) Uani 0.5 1 d D U P A -1
C58 C 0.7553(12) 0.270(2) 0.7710(11) 0.088(7) Uani 0.5 1 d D U P A -1
C59 C 0.7053(7) 0.2844(9) 0.8105(7) 0.077(4) Uani 0.5 1 d D U P A -1
C60 C 0.6536(7) 0.2767(10) 0.7775(8) 0.091(4) Uani 0.5 1 d D U P A -1
C61 C 0.6122(6) 0.3278(10) 0.7961(8) 0.083(4) Uani 0.5 1 d D U P A -1
C62 C 0.5703(6) 0.3608(8) 0.7470(7) 0.068(4) Uani 0.5 1 d D U P A -1
C63 C 0.5602(4) 0.4488(7) 0.7659(5) 0.054(2) Uani 0.5 1 d D U P A -1
C64 C 0.5920(4) 0.4755(7) 0.8235(6) 0.062(4) Uani 0.5 1 d D U P A -1
C65 C 0.6144(6) 0.5605(10) 0.8376(6) 0.063(3) Uani 0.5 1 d D U P A -1
C66 C 0.5912(6) 0.6286(10) 0.7885(6) 0.066(3) Uani 0.5 1 d . U P A -1
C67 C 0.6228(5) 0.7055(9) 0.7879(6) 0.057(3) Uani 0.5 1 d D U P A -1
C68 C 0.6767(4) 0.7117(8) 0.8219(5) 0.050(3) Uani 0.5 1 d D U P A -1
C69 C 0.7096(4) 0.7549(6) 0.7779(5) 0.047(2) Uani 0.5 1 d D U P A -1
C70 C 0.7625(7) 0.7276(16) 0.7757(9) 0.052(4) Uani 0.5 1 d D U P A -1
C71 C 0.7842(5) 0.6690(11) 0.8244(9) 0.057(3) Uani 0.5 1 d . U P A -1
C72 C 0.8271(5) 0.6088(11) 0.8055(8) 0.074(4) Uani 0.5 1 d D U P A -1
C73 C 0.8212(8) 0.5323(14) 0.8530(9) 0.086(5) Uani 0.5 1 d D U P A -1
C74 C 0.8366(9) 0.4575(17) 0.8277(11) 0.100(6) Uani 0.5 1 d D U P A -1
C75 C 0.8021(10) 0.3798(16) 0.8462(8) 0.089(5) Uani 0.5 1 d . U P A -1
C76 C 0.7575(7) 0.3907(10) 0.8821(9) 0.074(6) Uani 0.5 1 d D U P A -1
C77 C 0.7096(7) 0.3464(10) 0.8606(10) 0.063(3) Uani 0.5 1 d D U P A -1
C78 C 0.6684(6) 0.4051(12) 0.8785(11) 0.082(4) Uani 0.5 1 d D U P A -1
C79 C 0.6215(5) 0.3964(9) 0.8448(7) 0.081(4) Uani 0.5 1 d D U P A -1
C80 C 0.6625(6) 0.5718(9) 0.8759(7) 0.056(4) Uani 0.5 1 d D U P A -1
C81 C 0.6984(6) 0.6455(11) 0.8687(11) 0.063(3) Uani 0.5 1 d D U P A -1
C82 C 0.7533(8) 0.6322(14) 0.8653(9) 0.064(4) Uani 0.5 1 d D U P A -1
C83 C 0.7762(6) 0.5427(12) 0.8871(6) 0.076(4) Uani 0.5 1 d . U P A -1
C84 C 0.6876(5) 0.4905(12) 0.8968(5) 0.062(4) Uani 0.5 1 d D . P A -1
N1 N 0.57645(14) 0.500000 0.99086(17) 0.0168(7) Uani 1 2 d S T P B 2
Ni1 Ni 0.51820(2) 0.500000 0.91883(3) 0.01385(16) Uani 1 2 d S T P B 2
N2 N 0.51930(9) 0.63015(17) 0.91753(12) 0.0155(5) Uani 1 1 d . . . B 2
N3 N 0.46190(14) 0.500000 0.84423(18) 0.0173(7) Uani 1 2 d S T P B 2
C85 C 0.40567(16) 0.6474(3) 0.65734(18) 0.0350(8) Uani 1 1 d . . . B 2
H85A H 0.435111 0.679833 0.681543 0.053 Uiso 1 1 calc R U . B 2
H85B H 0.384389 0.687881 0.627416 0.053 Uiso 1 1 calc R U . B 2
H85C H 0.419777 0.600108 0.630680 0.053 Uiso 1 1 calc R U . B 2
C86 C 0.37102(14) 0.6073(3) 0.70773(17) 0.0290(7) Uani 1 1 d . . . B 2
H86A H 0.355897 0.655602 0.733308 0.035 Uiso 1 1 calc R U . B 2
H86B H 0.341162 0.575272 0.682870 0.035 Uiso 1 1 calc R U . B 2
C87 C 0.40058(12) 0.5451(2) 0.75615(16) 0.0221(6) Uani 1 1 d . . . B 2
C88 C 0.43834(12) 0.5720(2) 0.81152(15) 0.0188(6) Uani 1 1 d . . . B 2
C89 C 0.44972(12) 0.6587(2) 0.82665(15) 0.0195(6) Uani 1 1 d . . . B 2
H89 H 0.429679 0.702886 0.801740 0.023 Uiso 1 1 calc R U . B 2
C90 C 0.48840(11) 0.6859(2) 0.87571(15) 0.0179(6) Uani 1 1 d . . . B 2
C91 C 0.50217(12) 0.7774(2) 0.88837(17) 0.0226(6) Uani 1 1 d . . . B 2
C92 C 0.47770(15) 0.8539(2) 0.8493(2) 0.0318(8) Uani 1 1 d . . . B 2
H92A H 0.484539 0.908641 0.875952 0.038 Uiso 1 1 calc R U . B 2
H92B H 0.438821 0.845235 0.842366 0.038 Uiso 1 1 calc R U . B 2
C93 C 0.49915(18) 0.8655(3) 0.7809(2) 0.0433(10) Uani 1 1 d . . . B 2
H93A H 0.537700 0.873502 0.787346 0.065 Uiso 1 1 calc R U . B 2
H93B H 0.482743 0.917488 0.758182 0.065 Uiso 1 1 calc R U . B 2
H93C H 0.490738 0.812876 0.753267 0.065 Uiso 1 1 calc R U . B 2
C94 C 0.54195(12) 0.7773(2) 0.93962(17) 0.0218(6) Uani 1 1 d . . . B 2
C95 C 0.57211(13) 0.8538(2) 0.97205(19) 0.0280(7) Uani 1 1 d . . . B 2
H95A H 0.577359 0.843942 1.021256 0.034 Uiso 1 1 calc R U . B 2
H95B H 0.550775 0.908250 0.963950 0.034 Uiso 1 1 calc R U . B 2
C96 C 0.62631(16) 0.8673(3) 0.9455(2) 0.0395(9) Uani 1 1 d . . . B 2
H96A H 0.647806 0.813845 0.953814 0.059 Uiso 1 1 calc R U . B 2
H96B H 0.644430 0.917475 0.968756 0.059 Uiso 1 1 calc R U . B 2
H96C H 0.621350 0.879199 0.897101 0.059 Uiso 1 1 calc R U . B 2
C97 C 0.55186(11) 0.6858(2) 0.95669(15) 0.0176(6) Uani 1 1 d . . . B 2
C98 C 0.59082(11) 0.6588(2) 1.00568(15) 0.0179(5) Uani 1 1 d . . . B 2
H98 H 0.610794 0.703041 1.030590 0.022 Uiso 1 1 calc R U . B 2
C99 C 0.60253(11) 0.5716(2) 1.02067(14) 0.0161(5) Uani 1 1 d . . . B 2
C100 C 0.64552(11) 0.5447(2) 1.06935(14) 0.0185(6) Uani 1 1 d . . . B 2
C101 C 0.68425(12) 0.6068(2) 1.10668(16) 0.0234(6) Uani 1 1 d . . . B 2
H10A H 0.700720 0.577134 1.147728 0.028 Uiso 1 1 calc R U . B 2
H10B H 0.664994 0.659423 1.120827 0.028 Uiso 1 1 calc R U . B 2
C102 C 0.72770(14) 0.6361(3) 1.06366(19) 0.0339(8) Uani 1 1 d . . . B 2
H10C H 0.746222 0.584047 1.048513 0.051 Uiso 1 1 calc R U . B 2
H10D H 0.753011 0.674166 1.090392 0.051 Uiso 1 1 calc R U . B 2
H10E H 0.711755 0.668942 1.024474 0.051 Uiso 1 1 calc R U . B 2
C103 C 0.7887(3) 0.500000 0.3352(3) 0.0512(17) Uani 1 2 d S T P C 2
H103 H 0.763803 0.500000 0.367730 0.061 Uiso 1 2 calc R U P C 2
C104 C 0.7727(3) 0.500000 0.2671(3) 0.0442(14) Uani 1 2 d S T P C 2
H104 H 0.735833 0.500000 0.252515 0.053 Uiso 1 2 calc R U P C 2
C105 C 0.8090(3) 0.500000 0.2191(3) 0.0408(13) Uani 1 2 d S T P C 2
H105 H 0.796933 0.500000 0.172541 0.049 Uiso 1 2 calc R U P C 2
C106 C 0.8620(3) 0.500000 0.2396(4) 0.0470(15) Uani 1 2 d S T P C 2
H106 H 0.886897 0.500000 0.206952 0.056 Uiso 1 2 calc R U P C 2
C107 C 0.8797(3) 0.500000 0.3063(5) 0.075(3) Uani 1 2 d S T P C 2
H107 H 0.916761 0.500000 0.319793 0.090 Uiso 1 2 calc R U P C 2
C108 C 0.8444(4) 0.500000 0.3542(4) 0.078(3) Uani 1 2 d S T P C 2
H108 H 0.857184 0.500000 0.400524 0.094 Uiso 1 2 calc R U P C 2
Eu1 Eu 0.67079(6) 0.58659(8) 0.64106(6) 0.0457(3) Uani 0.1787 1 d . U P A 3
Eu2 Eu 0.66248(13) 0.5892(2) 0.7133(2) 0.0829(9) Uani 0.124 1 d . U P A 3
Eu3 Eu 0.6378(2) 0.5420(5) 0.6511(3) 0.0826(16) Uani 0.0646 1 d . U P A 3
Eu4 Eu 0.6969(4) 0.6007(6) 0.7414(5) 0.084(2) Uani 0.0452 1 d . U P A 3
Eu5 Eu 0.6989(5) 0.5134(12) 0.5958(6) 0.055(3) Uiso 0.0186 1 d . U P A 3
Eu6 Eu 0.7431(6) 0.500000 0.6273(7) 0.145(4) Uiso 0.08 2 d S . P A 3
Eu7 Eu 0.6924(5) 0.5378(8) 0.7689(6) 0.063(2) Uiso 0.029 1 d . . P A 3
C109 C 0.9735(9) 0.6349(19) 0.5587(11) 0.157(10) Uani 0.61 1 d D U P D 4
H109 H 0.955765 0.657913 0.594691 0.188 Uiso 0.61 1 calc R U P D 4
C110 C 0.9484(7) 0.6114(18) 0.4958(12) 0.177(8) Uani 0.61 1 d D U P D 4
H110 H 0.913131 0.589263 0.491621 0.213 Uiso 0.61 1 calc R U P D 4
C111 C 0.9761(8) 0.6211(16) 0.4387(11) 0.175(9) Uani 0.61 1 d D U P D 4
H111 H 0.956658 0.617238 0.395640 0.210 Uiso 0.61 1 calc R U P D 4
S1 S 0.9669(6) 0.6556(13) 0.5578(6) 0.235(10) Uani 0.39 1 d D . P E 5
C112 C 1.000000 0.667(2) 0.500000 0.078(7) 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
C9 C1 C5 117.9(14) . .
C9 C1 C2 121.0(17) . .
C5 C1 C2 112.2(8) . .
C9 C1 Eu5 83.0(10) . 6_565
C5 C1 Eu5 80.8(6) . 6_565
C2 C1 Eu5 76.2(9) . 6_565
Eu5 C1 Eu6 21.6(4) . .
Eu5 C1 Eu6 21.6(4) 6_565 .
C6 C20 C21 127.3(8) . .
C6 C20 C19 115.5(11) . .
C21 C20 C19 105.8(12) . .
C6 C20 Eu3 88.9(6) . 6_565
C21 C20 Eu3 81.8(6) . 6_565
C19 C20 Eu3 62.9(5) . 6_565
Eu3 C20 Eu3 26.0(3) 6_565 .
C12 C2 C1 123.5(19) . .
C12 C2 C3 119.9(16) . .
C1 C2 C3 105.0(10) . .
C15 C3 C4 122.2(16) . .
C15 C3 C2 121.0(17) . .
C4 C3 C2 107.8(11) . .
C3 C4 C18 121.4(13) . .
C3 C4 C5 110.4(11) . .
C18 C4 C5 120.3(15) . .
C1 C5 C4 104.5(9) . .
C1 C5 C6 126.8(9) . .
C4 C5 C6 119.8(12) . .
C20 C6 C5 124.5(10) . .
C20 C6 C7 115.4(12) . .
C5 C6 C7 113.4(14) . .
C23 C7 C8 119.4(17) . .
C23 C7 C6 115.5(18) . .
C8 C7 C6 119.1(15) . .
C26 C8 C9 114(2) . .
C26 C8 C7 118.7(13) . .
C9 C8 C7 120.4(18) . .
C1 C9 C8 122(2) . .
C1 C9 C10 113.3(18) . .
C8 C9 C10 119.3(19) . .
C28 C10 C11 103.6(11) . .
C28 C10 C9 121.5(16) . .
C11 C10 C9 124.8(17) . .
C12 C11 C30 122.3(18) . .
C12 C11 C10 116(2) . .
C30 C11 C10 108.5(11) . .
C11 C12 C2 120(2) . .
C11 C12 C13 110.7(19) . .
C2 C12 C13 124(2) . .
C12 C13 C14 111.1(18) . .
C12 C13 C32 129.2(19) . .
C14 C13 C32 108.6(11) . .
C34 C14 C13 110.4(10) . .
C34 C14 C15 115.3(14) . .
C13 C14 C15 126.2(15) . .
C3 C15 C16 119.5(19) . .
C3 C15 C14 117.1(18) . .
C16 C15 C14 117.0(18) . .
C15 C16 C17 123.1(18) . .
C15 C16 C36 124.6(16) . .
C17 C16 C36 103.8(17) . .
C38 C17 C18 120(2) . .
C38 C17 C16 112.2(19) . .
C18 C17 C16 116.3(16) . .
C4 C18 C17 117.2(15) . .
C4 C18 C19 117.3(17) . .
C17 C18 C19 118.0(19) . .
C40 C19 C18 122.4(16) . .
C40 C19 C20 105.1(13) . .
C18 C19 C20 122.5(16) . .
C22 C21 C20 119.7(15) . .
C22 C21 C41 120.1(15) . .
C20 C21 C41 111.6(13) . .
C44 C22 C21 119(3) . .
C44 C22 C23 106(3) . .
C21 C22 C23 117.2(17) . .
C24 C23 C7 119.7(19) . .
C24 C23 C22 106.0(16) . .
C7 C23 C22 123.6(18) . .
C23 C24 C25 123.1(17) . .
C23 C24 C45 107.5(17) . .
C25 C24 C45 118.8(13) . .
C24 C25 C48 121.2(12) . .
C24 C25 C26 119.8(13) . .
C48 C25 C26 108.5(11) . .
C25 C26 C8 119.3(15) . .
C25 C26 C27 105.4(10) . .
C8 C26 C27 126.7(15) . .
C28 C27 C49 120.6(11) . .
C28 C27 C26 117.8(14) . .
C49 C27 C26 110.5(10) . .
C27 C28 C10 119.4(15) . .
C27 C28 C29 118.0(11) . .
C10 C28 C29 113.9(11) . .
C30 C29 C56 127.0(16) . .
C30 C29 C28 102.6(10) . .
C56 C29 C28 122.0(11) . .
C29 C30 C11 110.3(11) . .
C29 C30 C31 112.8(18) . .
C11 C30 C31 125.1(19) . .
C32 C31 C53 114(3) . .
C32 C31 C30 112(2) . .
C53 C31 C30 126(3) . .
C31 C32 C51 126.7(18) . .
C31 C32 C13 119.2(18) . .
C51 C32 C13 103.3(11) . .
C83 C33 C84 121.9(13) . .
C83 C33 C76 116.2(14) . .
C84 C33 C76 111.4(11) . .
C35 C34 C14 128.8(11) . .
C35 C34 C51 119.6(11) . .
C14 C34 C51 103.9(9) . .
C36 C35 C58 113.6(18) . .
C36 C35 C34 118.5(16) . .
C58 C35 C34 120.2(15) . .
C35 C36 C37 134.4(18) . .
C35 C36 C16 115.3(19) . .
C37 C36 C16 102.2(17) . .
C38 C37 C36 115.3(16) . .
C38 C37 C60 120.6(16) . .
C36 C37 C60 113.5(17) . .
C17 C38 C37 106.4(17) . .
C17 C38 C39 125(2) . .
C37 C38 C39 121.4(19) . .
C62 C39 C40 117(2) . .
C62 C39 C38 114(3) . .
C40 C39 C38 112(2) . .
C19 C40 C41 113.2(16) . .
C19 C40 C39 123(2) . .
C41 C40 C39 117.0(18) . .
C42 C41 C40 126.2(17) . .
C42 C41 C21 119(2) . .
C40 C41 C21 104.0(13) . .
C41 C42 C43 122.7(17) . .
C41 C42 C63 115(2) . .
C43 C42 C63 117.1(11) . .
C42 C43 C44 113.2(18) . .
C42 C43 C66 121.6(12) . .
C44 C43 C66 117(2) . .
C22 C44 C45 115(4) . .
C22 C44 C43 125(4) . .
C45 C44 C43 118(3) . .
C46 C45 C44 123(3) . .
C46 C45 C24 117.8(14) . .
C44 C45 C24 102(2) . .
C45 C46 C67 123.8(14) . .
C45 C46 C47 123.3(12) . .
C67 C46 C47 103.4(8) . .
C48 C47 C69 117.1(11) . .
C48 C47 C46 119.0(10) . .
C69 C47 C46 113.4(8) . .
C47 C48 C49 122.1(12) . .
C47 C48 C25 119.8(11) . .
C49 C48 C25 109.3(10) . .
C27 C49 C48 105.7(9) . .
C27 C49 C50 123.4(10) . .
C48 C49 C50 121.2(10) . .
C56 C50 C49 116.1(10) . .
C56 C50 C70 120.1(13) . .
C49 C50 C70 117.0(12) . .
C55 C51 C34 120.6(14) . .
C55 C51 C32 114.8(16) . .
C34 C51 C32 113.3(11) . .
C72 C52 C56 120.0(19) . .
C72 C52 C53 113(2) . .
C56 C52 C53 118.8(16) . .
C54 C53 C31 124(3) . .
C54 C53 C52 114.2(18) . .
C31 C53 C52 116(3) . .
C74 C54 C53 126(2) . .
C74 C54 C55 104.5(19) . .
C53 C54 C55 118.0(19) . .
C51 C55 C57 120.1(15) . .
C51 C55 C54 121.1(16) . .
C57 C55 C54 109.8(15) . .
C52 C56 C29 119.0(15) . .
C52 C56 C50 119.4(14) . .
C29 C56 C50 119.1(11) . .
C75 C57 C58 127(2) . .
C75 C57 C55 105.6(19) . .
C58 C57 C55 120.3(16) . .
C57 C58 C35 119(2) . .
C57 C58 C59 114.3(19) . .
C35 C58 C59 120.1(19) . .
C77 C59 C60 113.7(15) . .
C77 C59 C58 116.8(16) . .
C60 C59 C58 120.7(15) . .
C61 C60 C59 121.4(15) . .
C61 C60 C37 116.4(16) . .
C59 C60 C37 117.2(15) . .
C60 C61 C79 120.8(14) . .
C60 C61 C62 122.0(15) . .
C79 C61 C62 105.6(10) . .
C39 C62 C63 122.4(17) . .
C39 C62 C61 124(2) . .
C63 C62 C61 106.4(10) . .
C64 C63 C62 112.7(9) . .
C64 C63 C42 119.4(11) . .
C62 C63 C42 121.0(12) . .
C63 C64 C65 127.6(10) . .
C63 C64 C79 103.9(9) . .
C65 C64 C79 120.3(10) . .
C80 C65 C64 122.2(11) . .
C80 C65 C66 122.9(14) . .
C64 C65 C66 111.7(12) . .
C67 C66 C43 120.2(12) . .
C67 C66 C65 112.6(13) . .
C43 C66 C65 121.8(14) . .
C66 C67 C46 116.3(11) . .
C66 C67 C68 123.5(10) . .
C46 C67 C68 109.3(9) . .
C69 C68 C81 120.6(11) . .
C69 C68 C67 108.6(8) . .
C81 C68 C67 122.3(11) . .
C47 C69 C70 126.0(11) . .
C47 C69 C68 104.9(8) . .
C70 C69 C68 120.0(11) . .
C71 C70 C69 118.5(14) . .
C71 C70 C50 118.8(17) . .
C69 C70 C50 116.3(13) . .
C82 C71 C70 119.3(14) . .
C82 C71 C72 113.1(18) . .
C70 C71 C72 117.3(18) . .
C52 C72 C71 123.8(19) . .
C52 C72 C73 126.3(18) . .
C71 C72 C73 100.8(15) . .
C74 C73 C83 124.9(19) . .
C74 C73 C72 111.6(17) . .
C83 C73 C72 110.8(15) . .
C54 C74 C73 128(2) . .
C54 C74 C75 111(2) . .
C73 C74 C75 111.8(17) . .
C57 C75 C76 119(3) . .
C57 C75 C74 108.1(18) . .
C76 C75 C74 122.6(17) . .
C75 C76 C77 119.9(17) . .
C75 C76 C33 118.5(18) . .
C77 C76 C33 107.2(11) . .
C59 C77 C76 123.4(15) . .
C59 C77 C78 126.7(15) . .
C76 C77 C78 104.6(10) . .
C79 C78 C84 119.7(15) . .
C79 C78 C77 116.7(14) . .
C84 C78 C77 112.8(11) . .
C78 C79 C61 120.2(13) . .
C78 C79 C64 118.6(14) . .
C61 C79 C64 110.8(10) . .
C65 C80 C84 113.5(13) . .
C65 C80 C81 124.4(11) . .
C84 C80 C81 115.1(13) . .
C82 C81 C68 112.4(12) . .
C82 C81 C80 121.6(15) . .
C68 C81 C80 113.2(13) . .
C71 C82 C81 128.4(15) . .
C71 C82 C83 108.9(17) . .
C81 C82 C83 117.5(16) . .
C33 C83 C73 125.7(18) . .
C33 C83 C82 119.3(14) . .
C73 C83 C82 105.5(16) . .
C78 C84 C33 102.6(11) . .
C78 C84 C80 125.3(12) . .
C33 C84 C80 122.8(14) . .
C99 N1 Ni1 127.88(17) . .
C99 N1 Ni1 127.89(17) 6_565 .
N1 Ni1 N3 177.81(15) . .
N1 Ni1 N2 89.95(7) . .
N3 Ni1 N2 90.01(7) . .
N2 Ni1 N2 177.68(14) 6_565 .
C97 N2 C90 104.2(2) . .
C97 N2 Ni1 128.0(2) . .
C90 N2 Ni1 127.8(2) . .
C88 N3 Ni1 127.62(17) . .
C88 N3 Ni1 127.63(17) 6_565 .
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 106.31(18) 6_565 .
C87 C87 C86 128.97(19) 6_565 .
C88 C87 C86 124.6(3) . .
C89 C88 N3 125.6(3) . .
C89 C88 C87 123.1(3) . .
N3 C88 C87 111.3(3) . .
C88 C89 C90 124.2(3) . .
C88 C89 H89 117.9 . .
C90 C89 H89 117.9 . .
N2 C90 C89 124.8(3) . .
N2 C90 C91 111.6(3) . .
C89 C90 C91 123.6(3) . .
C94 C91 C90 106.1(3) . .
C94 C91 C92 129.1(3) . .
C90 C91 C92 124.8(3) . .
C91 C92 C93 112.9(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 129.1(3) . .
C97 C94 C95 124.8(3) . .
C94 C95 C96 112.9(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 124.8(3) . .
N2 C97 C94 112.0(3) . .
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 123.2(3) . .
C100 C100 C99 106.39(17) 6_565 .
C100 C100 C101 128.71(18) 6_565 .
C99 C100 C101 124.7(3) . .
C100 C101 C102 112.0(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 116.8(7) . .
C104 C103 H103 121.6 . .
C108 C103 H103 121.6 . .
C103 C104 C105 121.9(6) . .
C103 C104 H104 119.1 . .
C105 C104 H104 119.1 . .
C106 C105 C104 119.4(6) . .
C106 C105 H105 120.3 . .
C104 C105 H105 120.3 . .
C107 C106 C105 120.8(7) . .
C107 C106 H106 119.6 . .
C105 C106 H106 119.6 . .
C106 C107 C108 120.4(8) . .
C106 C107 H107 119.8 . .
C108 C107 H107 119.8 . .
C107 C108 C103 120.7(7) . .
C107 C108 H108 119.6 . .
C103 C108 H108 119.6 . .
Eu3 Eu1 Eu2 69.9(4) . .
Eu3 Eu1 Eu5 93.7(6) . .
Eu2 Eu1 Eu5 132.0(5) . .
Eu3 Eu1 Eu4 93.6(4) . .
Eu2 Eu1 Eu4 27.2(2) . .
Eu5 Eu1 Eu4 119.5(5) . .
Eu5 Eu1 Eu4 116.0(5) 6_565 .
Eu3 Eu1 Eu6 107.4(4) . .
Eu2 Eu1 Eu6 108.9(4) . .
Eu5 Eu1 Eu6 31.8(5) . .
Eu5 Eu1 Eu6 33.0(4) 6_565 .
Eu4 Eu1 Eu6 89.5(4) . .
Eu3 Eu1 Eu6 79.3(3) 6_565 .
Eu3 Eu1 Eu7 75.2(4) . .
Eu2 Eu1 Eu7 26.8(3) . .
Eu5 Eu1 Eu7 106.4(6) . .
Eu5 Eu1 Eu7 100.4(5) 6_565 .
Eu4 Eu1 Eu7 22.9(3) . .
Eu3 Eu1 Eu7 72.7(3) 6_565 .
Eu6 Eu1 Eu7 82.2(4) . .
Eu1 Eu1 Eu7 73.9(3) 6_565 .
Eu4 Eu2 Eu1 110.6(6) . .
Eu4 Eu2 Eu7 47.8(7) . .
Eu1 Eu2 Eu7 126.8(5) . .
Eu4 Eu2 Eu3 143.7(5) . .
Eu1 Eu2 Eu3 43.4(3) . .
Eu7 Eu2 Eu3 120.1(5) . .
Eu4 Eu2 Eu5 101.4(5) . .
Eu1 Eu2 Eu5 25.3(3) . .
Eu7 Eu2 Eu5 102.8(5) . .
Eu3 Eu2 Eu5 43.4(3) . .
Eu7 Eu2 Eu5 86.8(4) 6_565 .
Eu3 Eu2 Eu5 47.7(4) 6_565 .
Eu2 Eu2 Eu5 66.2(4) 6_565 .
Eu4 Eu2 Eu6 78.6(5) . .
Eu1 Eu2 Eu6 44.3(3) . .
Eu7 Eu2 Eu6 82.6(5) . .
Eu3 Eu2 Eu6 65.3(3) . .
Eu7 Eu2 Eu6 72.6(3) 6_565 .
Eu3 Eu2 Eu6 60.3(2) 6_565 .
Eu2 Eu2 Eu6 64.22(13) 6_565 .
Eu5 Eu2 Eu6 23.7(3) . .
Eu5 Eu2 Eu6 23.4(3) 6_565 .
Eu4 Eu2 Eu6 59.9(2) 6_565 .
Eu1 Eu2 Eu6 43.74(16) 6_565 .
Eu1 Eu3 Eu2 66.6(4) . .
Eu3 Eu3 Eu2 118.1(3) 6_565 .
Eu1 Eu3 Eu5 53.4(5) . .
Eu3 Eu3 Eu5 77.7(5) 6_565 .
Eu2 Eu3 Eu5 105.8(5) . .
Eu1 Eu3 Eu4 59.0(4) . .
Eu3 Eu3 Eu4 111.7(3) 6_565 .
Eu2 Eu3 Eu4 14.4(2) . .
Eu5 Eu3 Eu4 92.1(5) . .
Eu1 Eu3 Eu4 100.8(3) 6_565 .
Eu5 Eu3 Eu4 95.9(5) 6_565 .
Eu2 Eu3 Eu4 78.8(3) 6_565 .
Eu1 Eu3 Eu7 80.6(4) . .
Eu3 Eu3 Eu7 88.6(3) 6_565 .
Eu2 Eu3 Eu7 29.8(3) . .
Eu5 Eu3 Eu7 96.9(5) . .
Eu1 Eu3 Eu7 83.4(3) 6_565 .
Eu5 Eu3 Eu7 96.3(5) 6_565 .
Eu2 Eu3 Eu7 54.8(3) 6_565 .
Eu4 Eu3 Eu7 25.1(3) . .
Eu1 Eu3 Eu6 50.6(2) . .
Eu3 Eu3 Eu6 77.00(16) 6_565 .
Eu2 Eu3 Eu6 85.6(4) . .
Eu5 Eu3 Eu6 23.1(4) . .
Eu1 Eu3 Eu6 52.78(14) 6_565 .
Eu5 Eu3 Eu6 24.6(4) 6_565 .
Eu2 Eu3 Eu6 72.4(2) 6_565 .
Eu4 Eu3 Eu6 71.4(4) . .
Eu7 Eu3 Eu6 73.8(4) . .
Eu1 Eu3 C20 118.6(4) . .
Eu3 Eu3 C20 77.01(14) 6_565 .
Eu2 Eu3 C20 157.9(4) . .
Eu5 Eu3 C20 92.7(5) . .
Eu1 Eu3 C20 88.4(3) 6_565 .
Eu5 Eu3 C20 90.2(5) 6_565 .
Eu2 Eu3 C20 109.4(3) 6_565 .
Eu4 Eu3 C20 170.8(4) . .
Eu7 Eu3 C20 160.6(4) . .
Eu6 Eu3 C20 114.6(4) . .
C20 Eu3 Eu7 140.0(4) . 6_565
Eu2 Eu4 Eu7 90.1(9) . .
Eu2 Eu4 Eu1 42.2(4) . .
Eu7 Eu4 Eu1 110.7(8) . .
Eu2 Eu4 Eu3 21.9(3) . .
Eu7 Eu4 Eu3 88.1(8) . .
Eu1 Eu4 Eu3 27.43(19) . .
Eu7 Eu4 Eu3 77.8(4) 6_565 .
Eu2 Eu4 Eu6 82.6(5) . .
Eu7 Eu4 Eu6 90.4(7) . .
Eu1 Eu4 Eu6 48.3(3) . .
Eu7 Eu4 Eu6 75.0(4) 6_565 .
Eu3 Eu4 Eu6 60.8(3) . .
Eu2 Eu4 Eu6 61.1(2) 6_565 .
Eu4 Eu4 Eu6 60.2(2) 6_565 .
Eu2 Eu4 Eu5 60.7(5) . .
Eu7 Eu4 Eu5 96.1(8) . .
Eu1 Eu4 Eu5 26.4(3) . .
Eu7 Eu4 Eu5 80.6(5) 6_565 .
Eu3 Eu4 Eu5 39.4(3) . .
Eu2 Eu4 Eu5 58.1(3) 6_565 .
Eu4 Eu4 Eu5 65.6(4) 6_565 .
Eu6 Eu4 Eu5 22.8(3) . .
Eu3 Eu4 Eu5 40.0(3) 6_565 .
Eu5 Eu5 Eu6 80.6(8) 6_565 .
Eu5 Eu5 Eu1 132.6(5) 6_565 .
Eu6 Eu5 Eu1 104.4(10) . .
Eu5 Eu5 Eu3 102.3(6) 6_565 .
Eu6 Eu5 Eu3 117.0(10) . .
Eu1 Eu5 Eu3 32.9(3) . .
Eu1 Eu5 Eu3 65.1(5) 6_565 .
Eu5 Eu5 C1 84.9(5) 6_565 .
Eu6 Eu5 C1 116.0(11) . .
Eu1 Eu5 C1 129.4(9) . .
Eu1 Eu5 C1 114.6(8) 6_565 .
Eu3 Eu5 C1 127.0(7) . .
Eu3 Eu5 C1 121.0(7) 6_565 .
Eu5 Eu5 Eu2 113.7(4) 6_565 .
Eu6 Eu5 Eu2 89.8(9) . .
Eu1 Eu5 Eu2 22.7(2) . .
Eu1 Eu5 Eu2 76.5(4) 6_565 .
Eu3 Eu5 Eu2 30.8(3) . .
Eu3 Eu5 Eu2 55.1(3) 6_565 .
C1 Eu5 Eu2 151.0(7) . .
C1 Eu5 Eu2 137.9(7) . 6_565
Eu5 Eu5 Eu4 114.4(4) 6_565 .
Eu6 Eu5 Eu4 72.6(8) . .
Eu1 Eu5 Eu4 34.1(4) . .
Eu1 Eu5 Eu4 81.9(4) 6_565 .
Eu3 Eu5 Eu4 48.5(4) . .
Eu3 Eu5 Eu4 67.6(4) 6_565 .
C1 Eu5 Eu4 160.5(8) . .
Eu2 Eu5 Eu4 17.94(19) . .
Eu2 Eu5 Eu4 58.3(3) 6_565 .
C1 Eu5 Eu4 144.1(7) . 6_565
Eu5 Eu5 Eu7 96.0(4) 6_565 .
Eu6 Eu5 Eu7 69.2(9) . .
Eu1 Eu5 Eu7 46.9(4) . .
Eu1 Eu5 Eu7 64.2(4) 6_565 .
Eu3 Eu5 Eu7 47.8(4) . .
Eu3 Eu5 Eu7 55.2(4) 6_565 .
C1 Eu5 Eu7 174.8(7) . .
Eu2 Eu5 Eu7 24.7(2) . .
Eu2 Eu5 Eu7 40.7(3) 6_565 .
Eu4 Eu5 Eu7 18.4(3) . .
Eu4 Eu5 Eu7 36.7(3) 6_565 .
Eu5 Eu6 Eu5 18.8(17) 6_565 .
Eu5 Eu6 Eu1 57.6(9) 6_565 .
Eu5 Eu6 Eu1 43.8(8) . .
Eu5 Eu6 Eu3 46.1(8) 6_565 .
Eu5 Eu6 Eu3 39.9(7) . .
Eu1 Eu6 Eu3 21.9(2) . .
Eu1 Eu6 Eu3 47.9(3) 6_565 .
Eu5 Eu6 C1 42.4(8) 6_565 .
Eu5 Eu6 C1 42.4(8) . .
Eu1 Eu6 C1 82.3(5) . .
Eu1 Eu6 C1 82.3(5) 6_565 .
Eu3 Eu6 C1 82.3(5) . .
Eu3 Eu6 C1 82.3(5) 6_565 .
Eu5 Eu6 Eu4 93.9(10) 6_565 .
Eu5 Eu6 Eu4 84.6(9) . .
Eu1 Eu6 Eu4 42.2(3) . .
Eu1 Eu6 Eu4 80.1(4) 6_565 .
Eu3 Eu6 Eu4 47.8(3) . .
Eu3 Eu6 Eu4 63.4(3) 6_565 .
C1 Eu6 Eu4 124.4(5) . .
C1 Eu6 Eu4 124.4(5) . 6_565
Eu5 Eu6 Eu2 75.1(9) 6_565 .
Eu5 Eu6 Eu2 66.5(8) . .
Eu1 Eu6 Eu2 26.80(18) . .
Eu1 Eu6 Eu2 66.7(4) 6_565 .
Eu3 Eu6 Eu2 29.1(2) . .
Eu3 Eu6 Eu2 47.3(3) 6_565 .
C1 Eu6 Eu2 107.8(5) . .
Eu4 Eu6 Eu2 18.7(2) . .
Eu4 Eu6 Eu2 59.0(3) 6_565 .
C1 Eu6 Eu2 107.8(5) . 6_565
C1 Eu6 Eu7 132.3(6) . 6_565
Eu4 Eu7 Eu2 42.1(6) . .
Eu7 Eu7 Eu2 121.2(5) 6_565 .
Eu4 Eu7 Eu3 66.7(8) . .
Eu7 Eu7 Eu3 91.4(3) 6_565 .
Eu2 Eu7 Eu3 30.1(3) . .
Eu4 Eu7 Eu3 80.3(5) 6_565 .
Eu2 Eu7 Eu3 57.8(3) 6_565 .
Eu4 Eu7 Eu1 46.3(6) . .
Eu7 Eu7 Eu1 106.1(3) 6_565 .
Eu2 Eu7 Eu1 26.4(3) . .
Eu4 Eu7 Eu1 92.1(5) 6_565 .
Eu2 Eu7 Eu1 75.1(3) 6_565 .
Eu3 Eu7 Eu1 24.22(17) . .
Eu4 Eu7 Eu6 69.8(7) . .
Eu7 Eu7 Eu6 79.9(2) 6_565 .
Eu2 Eu7 Eu6 70.3(5) . .
Eu4 Eu7 Eu6 65.0(3) 6_565 .
Eu2 Eu7 Eu6 65.0(3) 6_565 .
Eu3 Eu7 Eu6 56.1(4) . .
Eu1 Eu7 Eu6 44.0(3) . .
Eu3 Eu7 Eu6 54.3(3) 6_565 .
Eu1 Eu7 Eu6 41.6(2) 6_565 .
Eu4 Eu7 Eu5 65.5(7) . .
Eu7 Eu7 Eu5 83.9(4) 6_565 .
Eu2 Eu7 Eu5 52.5(4) . .
Eu4 Eu7 Eu5 68.9(5) 6_565 .
Eu2 Eu7 Eu5 58.8(4) 6_565 .
Eu3 Eu7 Eu5 35.3(3) . .
Eu1 Eu7 Eu5 26.7(3) . .
Eu3 Eu7 Eu5 38.0(3) 6_565 .
Eu1 Eu7 Eu5 33.3(3) 6_565 .
Eu6 Eu7 Eu5 20.9(3) . .
C111 C109 C110 111(2) 2_756 .
C111 C109 H109 124.6 2_756 .
C110 C109 H109 124.6 . .
C109 C110 C111 119.0(14) . .
C109 C110 H110 120.5 . .
C111 C110 H110 120.5 . .
C109 C111 C110 123.8(19) 2_756 .
C109 C111 H111 118.1 2_756 .
C110 C111 H111 118.1 . .
S1 C112 S1 167(3) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.39(2) .
C1 C5 1.417(12) .
C1 C2 1.426(13) .
C1 Eu5 2.282(15) .
C1 Eu5 2.282(15) 6_565
C1 Eu6 3.042(17) .
C20 C6 1.326(17) .
C20 C21 1.379(17) .
C20 C19 1.529(16) .
C20 Eu3 2.830(10) 6_565
C20 Eu3 2.830(10) .
C2 C12 1.39(2) .
C2 C3 1.450(14) .
C3 C15 1.34(3) .
C3 C4 1.416(13) .
C4 C18 1.43(3) .
C4 C5 1.435(12) .
C5 C6 1.475(17) .
C6 C7 1.51(2) .
C7 C23 1.39(2) .
C7 C8 1.49(3) .
C8 C26 1.43(3) .
C8 C9 1.43(3) .
C9 C10 1.49(3) .
C10 C28 1.414(13) .
C10 C11 1.454(14) .
C11 C12 1.38(3) .
C11 C30 1.435(14) .
C12 C13 1.443(19) .
C13 C14 1.446(13) .
C13 C32 1.460(14) .
C14 C34 1.427(12) .
C14 C15 1.46(2) .
C15 C16 1.36(3) .
C16 C17 1.49(3) .
C16 C36 1.61(3) .
C17 C38 1.42(3) .
C17 C18 1.45(3) .
C18 C19 1.47(2) .
C19 C40 1.40(2) .
C21 C22 1.33(2) .
C21 C41 1.47(2) .
C22 C44 1.31(4) .
C22 C23 1.44(3) .
C23 C24 1.38(3) .
C24 C25 1.40(2) .
C24 C45 1.50(3) .
C25 C48 1.416(12) .
C25 C26 1.419(13) .
C26 C27 1.428(13) .
C27 C28 1.390(12) .
C27 C49 1.411(12) .
C28 C29 1.443(13) .
C29 C30 1.431(13) .
C29 C56 1.442(13) .
C30 C31 1.52(3) .
C31 C32 1.39(4) .
C31 C53 1.39(3) .
C32 C51 1.445(13) .
C33 C83 1.33(2) .
C33 C84 1.426(12) .
C33 C76 1.441(13) .
C34 C35 1.415(15) .
C34 C51 1.440(11) .
C35 C36 1.31(2) .
C35 C58 1.408(19) .
C36 C37 1.45(3) .
C37 C38 1.42(3) .
C37 C60 1.50(2) .
C38 C39 1.53(5) .
C39 C62 1.38(3) .
C39 C40 1.51(3) .
C40 C41 1.41(3) .
C41 C42 1.355(19) .
C42 C43 1.40(3) .
C42 C63 1.49(2) .
C43 C44 1.47(4) .
C43 C66 1.482(19) .
C44 C45 1.34(5) .
C45 C46 1.32(2) .
C46 C67 1.422(12) .
C46 C47 1.461(12) .
C47 C48 1.381(11) .
C47 C69 1.404(11) .
C48 C49 1.413(13) .
C49 C50 1.448(12) .
C50 C56 1.446(13) .
C50 C70 1.49(2) .
C51 C55 1.333(17) .
C52 C72 1.349(18) .
C52 C56 1.41(3) .
C52 C53 1.62(4) .
C53 C54 1.34(2) .
C54 C74 1.30(3) .
C54 C55 1.51(3) .
C55 C57 1.460(18) .
C57 C75 1.35(3) .
C57 C58 1.40(2) .
C58 C59 1.57(3) .
C59 C77 1.368(17) .
C59 C60 1.411(17) .
C60 C61 1.384(17) .
C61 C79 1.426(12) .
C61 C62 1.460(13) .
C62 C63 1.414(12) .
C63 C64 1.399(12) .
C64 C65 1.422(19) .
C64 C79 1.453(12) .
C65 C80 1.39(2) .
C65 C66 1.501(16) .
C66 C67 1.41(2) .
C67 C68 1.465(12) .
C68 C69 1.429(11) .
C68 C81 1.442(14) .
C69 C70 1.41(2) .
C70 C71 1.39(2) .
C71 C82 1.31(3) .
C71 C72 1.50(2) .
C72 C73 1.51(3) .
C73 C74 1.313(17) .
C73 C83 1.39(2) .
C74 C75 1.53(4) .
C75 C76 1.41(3) .
C76 C77 1.416(13) .
C77 C78 1.442(12) .
C78 C79 1.314(15) .
C78 C84 1.416(14) .
C80 C84 1.428(16) .
C80 C81 1.454(16) .
C81 C82 1.416(16) .
C82 C83 1.52(2) .
N1 C99 1.374(3) .
N1 C99 1.374(3) 6_565
N1 Ni1 1.957(4) .
Ni1 N3 1.959(4) .
Ni1 N2 1.970(3) 6_565
Ni1 N2 1.970(3) .
N2 C97 1.369(4) .
N2 C90 1.376(4) .
N3 C88 1.376(4) .
N3 C88 1.376(4) 6_565
C85 C86 1.525(5) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.496(4) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C87 1.367(7) 6_565
C87 C88 1.447(4) .
C88 C89 1.371(4) .
C89 C90 1.378(4) .
C89 H89 0.9500 .
C90 C91 1.445(4) .
C91 C94 1.364(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 1.442(4) .
C94 C95 1.499(4) .
C95 C96 1.534(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.381(4) .
C98 C99 1.378(4) .
C98 H98 0.9500 .
C99 C100 1.445(4) .
C100 C100 1.352(6) 6_565
C100 C101 1.502(4) .
C101 C102 1.528(5) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 C104 1.381(9) .
C103 C108 1.424(12) .
C103 H103 0.9500 .
C104 C105 1.391(9) .
C104 H104 0.9500 .
C105 C106 1.366(9) .
C105 H105 0.9500 .
C106 C107 1.364(11) .
C106 H106 0.9500 .
C107 C108 1.373(13) .
C107 H107 0.9500 .
C108 H108 0.9500 .
Eu1 Eu3 1.107(6) .
Eu1 Eu2 1.478(4) .
Eu1 Eu5 1.636(15) .
Eu1 Eu5 1.934(16) 6_565
Eu1 Eu4 2.059(10) .
Eu1 Eu3 2.135(7) 6_565
Eu1 Eu6 2.290(12) .
Eu1 Eu1 2.621(2) 6_565
Eu1 Eu7 2.662(11) .
Eu1 Eu2 3.043(3) 6_565
Eu1 Eu7 3.176(11) 6_565
Eu1 Eu4 3.497(7) 6_565
Eu2 Eu4 1.005(10) .
Eu2 Eu7 1.499(12) .
Eu2 Eu3 1.513(8) .
Eu2 Eu7 2.310(12) 6_565
Eu2 Eu3 2.392(7) 6_565
Eu2 Eu2 2.699(6) 6_565
Eu2 Eu5 2.845(14) .
Eu2 Eu5 3.032(14) 6_565
Eu2 Eu4 3.039(8) 6_565
Eu2 Eu6 3.102(13) .
Eu3 Eu3 1.272(15) 6_565
Eu3 Eu5 2.033(14) .
Eu3 Eu5 2.157(15) 6_565
Eu3 Eu4 2.398(12) .
Eu3 Eu7 2.609(13) .
Eu3 Eu6 2.826(15) .
Eu3 Eu7 2.875(13) 6_565
Eu4 Eu7 1.109(14) .
Eu4 Eu7 2.172(17) 6_565
Eu4 Eu4 3.047(19) 6_565
Eu4 Eu6 3.067(14) .
Eu4 Eu5 3.199(16) .
Eu4 Eu5 3.387(16) 6_565
Eu5 Eu5 0.41(4) 6_565
Eu5 Eu6 1.246(17) .
Eu5 Eu7 3.496(17) .
Eu6 Eu7 3.268(18) 6_565
Eu7 Eu7 1.14(2) 6_565
C109 C111 1.29(3) 2_756
C109 C110 1.398(10) .
C109 H109 0.9500 .
C110 C111 1.405(10) .
C110 H110 0.9500 .
C111 H111 0.9500 .
S1 C112 1.502(9) .
