#------------------------------------------------------------------------------
#$Date: 2018-12-18 01:24:53 +0200 (Tue, 18 Dec 2018) $
#$Revision: 212627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550367.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_1550367
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         '2(C86 Eu), 3(C36 H44 N4 Ni)'
_chemical_formula_sum            'C280 H132 Eu2 N12 Ni3'
_chemical_formula_weight         4144.02
_chemical_name_common            'Eu@C1(7)-C86 Ni(OEP)'
_chemical_name_systematic        'Eu@C1(7)-C86 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                 100.995(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.307(5)
_cell_length_b                   18.191(5)
_cell_length_c                   22.087(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.031
_cell_measurement_theta_min      2.560
_cell_volume                     9587(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65568
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         23.192
_diffrn_reflns_theta_min         1.292
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The unit cell may contain benzene and/or carbon disulfide molecules 
which have been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     7959
_refine_ls_restrained_S_all      1.473
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1407
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+80.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2961
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5816
_reflns_number_total             9101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04906h2.cif
_cod_data_source_block           lb206
_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               1550367
_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   0.890
_shelx_estimated_absorpt_t_max   0.925
_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
C53 C 0.7519(10) 0.500000 0.9544(10) 0.206(8) Uani 1 2 d DS TU P . .
C29 C 0.9480(11) 0.4871(11) 0.8428(10) 0.188(10) Uani 0.5 1 d D U P A -1
C33 C 0.7691(7) 0.7418(10) 0.7943(7) 0.096(5) Uani 0.5 1 d D U P A -1
C56 C 0.6575(12) 0.4663(13) 0.8859(11) 0.203(12) Uani 0.5 1 d D U P A -1
C70 C 0.7267(13) 0.305(2) 0.6686(14) 0.258(15) Uani 0.5 1 d D U P A -1
C1 C 0.8358(9) 0.5909(11) 0.9296(10) 0.131(8) Uani 0.5 1 d D U P A -1
C2 C 0.8430(10) 0.5117(11) 0.9367(10) 0.179(9) Uani 0.5 1 d D U P A -1
C3 C 0.7828(10) 0.6176(18) 0.9258(18) 0.179(11) Uani 0.5 1 d D U P A -1
C4 C 0.8016(10) 0.4671(12) 0.9498(13) 0.206(8) Uani 0.5 1 d D U P A -1
C5 C 0.7905(10) 0.3935(15) 0.929(2) 0.216(14) Uani 0.5 1 d D U P A -1
C6 C 0.8277(10) 0.3569(12) 0.9005(12) 0.200(12) Uani 0.5 1 d D U P A -1
C7 C 0.8792(12) 0.3937(14) 0.8937(15) 0.166(12) Uani 0.5 1 d D U P A -1
C8 C 0.8842(9) 0.4713(10) 0.9116(11) 0.153(10) Uani 0.5 1 d D U P A -1
C9 C 0.9174(9) 0.5159(10) 0.8837(10) 0.151(9) Uani 0.5 1 d D U P A -1
C10 C 0.8860(11) 0.2987(15) 0.8138(11) 0.201(13) Uani 0.5 1 d D U P A -1
C11 C 0.9051(10) 0.3633(12) 0.8480(11) 0.168(11) Uani 0.5 1 d D U P A -1
C12 C 0.8312(9) 0.2712(18) 0.8130(11) 0.237(14) Uani 0.5 1 d D U P A -1
C13 C 0.8003(10) 0.299(2) 0.8577(13) 0.201(14) Uani 0.5 1 d D U P A -1
C14 C 0.7410(9) 0.2832(14) 0.8408(10) 0.208(12) Uani 0.5 1 d D U P A -1
C15 C 0.7608(10) 0.6739(12) 0.8849(11) 0.160(9) Uani 0.5 1 d D U P A -1
C16 C 0.9146(9) 0.5937(10) 0.8784(11) 0.151(9) Uani 0.5 1 d D U P A -1
C17 C 0.8719(12) 0.6317(12) 0.8974(14) 0.153(10) Uani 0.5 1 d D U P A -1
C18 C 0.8509(8) 0.6951(11) 0.8622(9) 0.138(8) Uani 0.5 1 d D U P A -1
C19 C 0.7932(9) 0.7175(15) 0.8567(10) 0.140(9) Uani 0.5 1 d D U P A -1
C20 C 0.9394(12) 0.6128(11) 0.8288(10) 0.150(10) Uani 0.5 1 d D U P A -1
C21 C 0.9110(11) 0.6677(14) 0.7901(11) 0.188(11) Uani 0.5 1 d D U P A -1
C22 C 0.8667(9) 0.7170(18) 0.8056(11) 0.172(11) Uani 0.5 1 d D U P A -1
C23 C 0.9052(13) 0.6586(15) 0.7287(10) 0.218(12) Uani 0.5 1 d D U P A -1
C24 C 0.9564(12) 0.5460(11) 0.8060(10) 0.193(12) Uani 0.5 1 d D U P A -1
C25 C 0.9499(10) 0.4652(11) 0.7252(10) 0.234(9) Uani 0.5 1 d D U P A -1
C26 C 0.9420(8) 0.5349(11) 0.7434(10) 0.234(9) Uani 0.5 1 d D U P A -1
C27 C 0.9269(11) 0.5946(13) 0.7055(10) 0.212(12) Uani 0.5 1 d D U P A -1
C28 C 0.9348(14) 0.4167(13) 0.8219(11) 0.176(11) Uani 0.5 1 d D U P A -1
C30 C 0.9432(12) 0.4050(11) 0.7628(9) 0.198(11) Uani 0.5 1 d D U P A -1
C31 C 0.7082(9) 0.7012(12) 0.6962(10) 0.135(8) Uani 0.5 1 d D U P A -1
C32 C 0.7158(10) 0.7108(17) 0.7595(11) 0.148(9) Uani 0.5 1 d D U P A -1
C34 C 0.8166(9) 0.743(2) 0.7633(10) 0.194(11) Uani 0.5 1 d D U P A -1
C35 C 0.8609(10) 0.6850(14) 0.6820(11) 0.184(11) Uani 0.5 1 d D U P A -1
C36 C 0.8118(10) 0.7190(16) 0.7027(11) 0.194(11) Uani 0.5 1 d D U P A -1
C37 C 0.7597(9) 0.7080(14) 0.6711(9) 0.159(10) Uani 0.5 1 d D U P A -1
C38 C 0.6831(11) 0.6652(16) 0.7949(13) 0.178(10) Uani 0.5 1 d D U P A -1
C39 C 0.7037(11) 0.6634(18) 0.8599(14) 0.173(11) Uani 0.5 1 d D U P A -1
C40 C 0.6877(10) 0.6028(13) 0.8919(13) 0.214(12) Uani 0.5 1 d D U P A -1
C41 C 0.6418(11) 0.6111(13) 0.7634(13) 0.174(10) Uani 0.5 1 d D U P A -1
C42 C 0.6378(14) 0.5483(13) 0.8042(11) 0.200(11) Uani 0.5 1 d D U P A -1
C43 C 0.6618(14) 0.5411(13) 0.8661(11) 0.207(12) Uani 0.5 1 d D U P A -1
C44 C 0.7029(8) 0.6123(10) 0.6191(9) 0.120(8) Uani 0.5 1 d D U P A -1
C45 C 0.6739(9) 0.6421(14) 0.6651(11) 0.134(9) Uani 0.5 1 d D U P A -1
C46 C 0.6474(13) 0.5898(12) 0.7007(14) 0.189(12) Uani 0.5 1 d D U P A -1
C47 C 0.6923(12) 0.5410(13) 0.6019(16) 0.193(13) Uani 0.5 1 d D U P A -1
C48 C 0.6644(11) 0.4907(13) 0.6331(11) 0.227(13) Uani 0.5 1 d D U P A -1
C49 C 0.6441(9) 0.5143(12) 0.6835(10) 0.220(12) Uani 0.5 1 d D U P A -1
C50 C 0.8507(10) 0.6281(13) 0.6366(13) 0.232(12) Uani 0.5 1 d D U P A -1
C51 C 0.7946(9) 0.6050(14) 0.6096(13) 0.216(12) Uani 0.5 1 d D U P A -1
C52 C 0.7536(9) 0.6529(14) 0.6206(12) 0.176(11) Uani 0.5 1 d D U P A -1
C54 C 0.7088(10) 0.4543(13) 0.9221(15) 0.191(11) Uani 0.5 1 d D U P A -1
C55 C 0.7367(11) 0.5721(16) 0.9316(17) 0.190(11) Uani 0.5 1 d D U P A -1
C57 C 0.6369(12) 0.4261(11) 0.8325(11) 0.177(11) Uani 0.5 1 d D U P A -1
C58 C 0.7324(11) 0.3834(13) 0.9172(17) 0.216(13) Uani 0.5 1 d D U P A -1
C59 C 0.7094(12) 0.3321(19) 0.8696(12) 0.184(13) Uani 0.5 1 d D U P A -1
C60 C 0.6626(10) 0.3559(13) 0.8247(11) 0.177(11) Uani 0.5 1 d D U P A -1
C61 C 0.6329(12) 0.4541(12) 0.7244(11) 0.222(13) Uani 0.5 1 d D U P A -1
C62 C 0.6252(13) 0.4754(12) 0.7827(10) 0.201(12) Uani 0.5 1 d D U P A -1
C63 C 0.6666(10) 0.3289(13) 0.7650(10) 0.188(12) Uani 0.5 1 d D U P A -1
C64 C 0.6523(14) 0.3779(13) 0.7179(14) 0.214(14) Uani 0.5 1 d D U P A -1
C65 C 0.7234(12) 0.4286(14) 0.5884(16) 0.244(15) Uani 0.5 1 d D U P A -1
C66 C 0.6838(15) 0.4184(13) 0.6253(14) 0.258(16) Uani 0.5 1 d D U P A -1
C67 C 0.6836(18) 0.3623(16) 0.6700(16) 0.248(16) Uani 0.5 1 d D U P A -1
C68 C 0.7656(9) 0.3827(14) 0.5916(11) 0.201(12) Uani 0.5 1 d D U P A -1
C69 C 0.7680(10) 0.3153(15) 0.6283(14) 0.225(14) Uani 0.5 1 d D U P A -1
C71 C 0.8297(10) 0.4817(15) 0.5877(13) 0.256(12) Uani 0.5 1 d D U P A -1
C72 C 0.7853(8) 0.5380(13) 0.5773(11) 0.177(10) Uani 0.5 1 d D U P A -1
C73 C 0.7346(11) 0.5041(15) 0.5797(12) 0.232(12) Uani 0.5 1 d D U P A -1
C74 C 0.8230(11) 0.4051(15) 0.5928(15) 0.245(13) Uani 0.5 1 d D U P A -1
C75 C 0.8985(14) 0.3825(14) 0.6663(11) 0.242(14) Uani 0.5 1 d D U P A -1
C76 C 0.9233(11) 0.4521(13) 0.6645(10) 0.217(12) Uani 0.5 1 d D U P A -1
C77 C 0.8825(9) 0.4997(15) 0.6238(12) 0.229(11) Uani 0.5 1 d D U P A -1
C78 C 0.8898(11) 0.5710(14) 0.6510(13) 0.224(12) Uani 0.5 1 d D U P A -1
C79 C 0.8573(9) 0.3471(14) 0.6252(11) 0.249(14) Uani 0.5 1 d D U P A -1
C80 C 0.8421(10) 0.2666(13) 0.7113(10) 0.223(14) Uani 0.5 1 d D U P A -1
C81 C 0.8898(10) 0.2988(15) 0.7492(10) 0.212(13) Uani 0.5 1 d D U P A -1
C82 C 0.9227(11) 0.3478(11) 0.7227(11) 0.223(13) Uani 0.5 1 d D U P A -1
C83 C 0.8236(10) 0.2989(12) 0.6526(10) 0.225(13) Uani 0.5 1 d D U P A -1
C84 C 0.7117(10) 0.2752(16) 0.7782(11) 0.222(14) Uani 0.5 1 d D U P A -1
C85 C 0.7449(11) 0.2712(18) 0.7303(11) 0.258(14) Uani 0.5 1 d D U P A -1
C86 C 0.8030(10) 0.2504(17) 0.7506(11) 0.233(14) Uani 0.5 1 d D U P A -1
C87 C 0.7165(3) 0.3841(5) 0.4209(4) 0.100(3) Uani 1 1 d . . . B 2
H87A H 0.733633 0.353474 0.393080 0.150 Uiso 1 1 calc R U . B 2
H87B H 0.713415 0.355791 0.457897 0.150 Uiso 1 1 calc R U . B 2
H87C H 0.739777 0.427625 0.432792 0.150 Uiso 1 1 calc R U . B 2
C88 C 0.6572(4) 0.4084(6) 0.3877(4) 0.103(3) Uani 1 1 d . . . B 2
H88A H 0.632855 0.364615 0.378759 0.123 Uiso 1 1 calc R U . B 2
H88B H 0.659898 0.431906 0.347927 0.123 Uiso 1 1 calc R U . B 2
C89 C 0.6301(3) 0.4641(4) 0.4281(4) 0.0756(15) Uani 1 1 d . U . B 2
C90 C 0.6025(3) 0.4403(4) 0.4723(3) 0.0710(15) Uani 1 1 d . U . B 2
C91 C 0.5944(3) 0.3675(5) 0.4865(4) 0.0881(16) Uani 1 1 d . U . B 2
H91 H 0.607719 0.330539 0.462523 0.106 Uiso 1 1 calc R U . B 2
C92 C 0.5682(3) 0.3459(4) 0.5330(4) 0.0844(14) Uani 1 1 d . U . B 2
C93 C 0.5615(3) 0.2720(5) 0.5505(5) 0.093(3) Uani 1 1 d . . . B 2
C94 C 0.5840(3) 0.2055(4) 0.5176(5) 0.109(3) Uani 1 1 d . . . B 2
H94A H 0.562282 0.161065 0.523747 0.130 Uiso 1 1 calc R U . B 2
H94B H 0.577887 0.215518 0.472730 0.130 Uiso 1 1 calc R U . B 2
C95 C 0.6462(3) 0.1903(5) 0.5411(5) 0.113(3) Uani 1 1 d . . . B 2
H95A H 0.656335 0.143303 0.524500 0.169 Uiso 1 1 calc R U . B 2
H95B H 0.653694 0.188005 0.586287 0.169 Uiso 1 1 calc R U . B 2
H95C H 0.668567 0.229799 0.527708 0.169 Uiso 1 1 calc R U . B 2
C96 C 0.5352(3) 0.2712(5) 0.5989(5) 0.098(3) Uani 1 1 d . . . B 2
C97 C 0.5186(4) 0.2060(5) 0.6377(5) 0.116(4) Uani 1 1 d . . . B 2
H97A H 0.481074 0.215719 0.647249 0.140 Uiso 1 1 calc R U . B 2
H97B H 0.516129 0.160423 0.612888 0.140 Uiso 1 1 calc R U . B 2
C98 C 0.5602(3) 0.1945(5) 0.6976(5) 0.111(3) Uani 1 1 d . . . B 2
H98A H 0.597417 0.184726 0.688472 0.167 Uiso 1 1 calc R U . B 2
H98B H 0.548334 0.152597 0.719862 0.167 Uiso 1 1 calc R U . B 2
H98C H 0.561701 0.238805 0.723136 0.167 Uiso 1 1 calc R U . B 2
C99 C 0.5248(3) 0.3463(4) 0.6134(4) 0.0818(15) Uani 1 1 d . U . B 2
C100 C 0.4965(3) 0.3666(5) 0.6614(4) 0.096(2) Uani 1 1 d . U . B 2
H100 H 0.482510 0.330275 0.685462 0.116 Uiso 1 1 calc R U . B 2
C101 C 0.4898(3) 0.4404(5) 0.6724(4) 0.0852(16) Uani 1 1 d . U . B 2
C102 C 0.4617(3) 0.4622(5) 0.7203(4) 0.100(2) Uani 1 1 d . U . B 2
C103 C 0.4398(4) 0.4081(6) 0.7639(4) 0.108(3) Uani 1 1 d . U . B 2
H10A H 0.419146 0.367982 0.739197 0.130 Uiso 1 1 calc R U . B 2
H10B H 0.413105 0.434226 0.785092 0.130 Uiso 1 1 calc R U . B 2
C104 C 0.4869(5) 0.3745(8) 0.8130(5) 0.153(5) Uani 1 1 d . . . B 2
H10C H 0.509449 0.413967 0.835573 0.229 Uiso 1 1 calc R U . B 2
H10D H 0.510918 0.343412 0.792630 0.229 Uiso 1 1 calc R U . B 2
H10E H 0.470378 0.344651 0.841835 0.229 Uiso 1 1 calc R U . B 2
C105 C 1.000000 0.3118(8) 1.000000 0.110(5) Uani 1 2 d S T P C 2
H105 H 1.000000 0.259606 1.000000 0.132 Uiso 1 2 calc R U P C 2
C106 C 0.9654(5) 0.3481(6) 1.0329(5) 0.112(3) Uani 1 1 d . . . C 2
C107 C 0.9289(6) 0.3101(6) 1.0671(5) 0.121(4) Uani 1 1 d . . . C 2
C108 C 0.9219(6) 0.2292(6) 1.0677(5) 0.133(4) Uani 1 1 d . . . C 2
H10F H 0.909495 0.214288 1.106069 0.160 Uiso 1 1 calc R U . C 2
H10G H 0.958306 0.205167 1.067059 0.160 Uiso 1 1 calc R U . C 2
C109 C 0.8797(7) 0.2042(6) 1.0132(6) 0.171(6) Uani 1 1 d . . . C 2
H10H H 0.894938 0.210836 0.975561 0.257 Uiso 1 1 calc R U . C 2
H10I H 0.845349 0.233244 1.010313 0.257 Uiso 1 1 calc R U . C 2
H10J H 0.871174 0.152100 1.018014 0.257 Uiso 1 1 calc R U . C 2
C110 C 0.9042(6) 0.3630(7) 1.0955(6) 0.132(4) Uani 1 1 d . . . C 2
C111 C 0.8617(7) 0.3571(7) 1.1393(7) 0.158(5) Uani 1 1 d . . . C 2
H11A H 0.863884 0.307578 1.158196 0.189 Uiso 1 1 calc R U . C 2
H11B H 0.870972 0.393767 1.172839 0.189 Uiso 1 1 calc R U . C 2
C112 C 0.8029(8) 0.3706(8) 1.1038(6) 0.172(6) Uani 1 1 d . . . C 2
H11C H 0.793333 0.333327 1.071518 0.258 Uiso 1 1 calc R U . C 2
H11D H 0.800870 0.419555 1.084938 0.258 Uiso 1 1 calc R U . C 2
H11E H 0.776323 0.367794 1.132029 0.258 Uiso 1 1 calc R U . C 2
C113 C 0.9247(6) 0.4340(6) 1.0770(5) 0.124(4) Uani 1 1 d . . . C 2
C114 C 0.9082(8) 0.500000 1.0974(8) 0.136(6) Uani 1 2 d S T P C 2
H114 H 0.884451 0.499999 1.126936 0.163 Uiso 1 2 calc R U P C 2
N1 N 0.5835(4) 0.500000 0.5026(5) 0.090(3) Uani 1 2 d S T P B 2
N2 N 0.5453(2) 0.3920(4) 0.5720(3) 0.0855(13) Uani 1 1 d . U . B 2
N3 N 0.5048(4) 0.500000 0.6424(5) 0.0876(18) Uani 1 2 d S TU P B 2
N4 N 0.9611(4) 0.4239(5) 1.0386(4) 0.111(3) Uani 1 1 d . . . C 2
Ni1 Ni 0.54482(4) 0.500000 0.57122(6) 0.0590(4) Uani 1 2 d S T P B 2
Ni2 Ni 1.000000 0.500000 1.000000 0.1070(9) Uani 1 4 d S T P C 2
Eu1 Eu 0.8498(8) 0.5461(9) 0.7643(8) 0.504(11) Uani 0.1666 1 d . U P A 3
Eu2 Eu 0.7810(6) 0.5424(7) 0.6967(6) 0.402(9) Uani 0.1459 1 d . U P A 3
Eu3 Eu 0.75484(18) 0.5430(2) 0.8140(2) 0.0986(12) Uani 0.1384 1 d . U P A 3
Eu4 Eu 0.7441(3) 0.500000 0.8209(4) 0.0760(19) Uani 0.0982 2 d S TU P A 3
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'
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
C4 C53 C55 123(3) . .
C4 C53 C54 106.5(15) . .
C55 C53 C54 104(2) . .
C4 C53 Eu3 68.9(16) . 6_565
C55 C53 Eu3 86(2) . 6_565
C54 C53 Eu3 61.5(16) . 6_565
Eu4 C53 Eu3 14.91(13) . 6_565
Eu4 C53 Eu3 14.92(13) . .
Eu3 C53 Eu3 28.2(2) 6_565 .
C9 C29 C28 117(2) . .
C9 C29 C24 104.4(15) . .
C28 C29 C24 124.9(17) . .
C34 C33 C19 103.7(13) . .
C34 C33 C32 117.1(19) . .
C19 C33 C32 121.8(19) . .
C54 C56 C57 123(3) . .
C54 C56 C43 103(3) . .
C57 C56 C43 105.8(16) . .
C69 C70 C85 120(2) . .
C69 C70 C67 119(3) . .
C85 C70 C67 111(3) . .
C3 C1 C17 116(2) . .
C3 C1 C2 117(2) . .
C17 C1 C2 119.5(16) . .
C4 C2 C8 112.0(15) . .
C4 C2 C1 122(2) . .
C8 C2 C1 122.8(15) . .
C1 C3 C15 123(2) . .
C1 C3 C55 123(3) . .
C15 C3 C55 105.9(16) . .
C2 C4 C53 117(2) . .
C2 C4 C5 126.4(19) . .
C53 C4 C5 108.7(14) . .
C6 C5 C58 126(3) . .
C6 C5 C4 120.3(18) . .
C58 C5 C4 107.8(16) . .
C5 C6 C7 118.8(17) . .
C5 C6 C13 113(2) . .
C7 C6 C13 123(2) . .
C11 C7 C6 114(2) . .
C11 C7 C8 123(2) . .
C6 C7 C8 116.4(16) . .
C9 C8 C2 112.7(15) . .
C9 C8 C7 118.4(18) . .
C2 C8 C7 124.7(15) . .
C8 C9 C29 120.5(17) . .
C8 C9 C16 127.1(15) . .
C29 C9 C16 110.5(14) . .
C12 C10 C11 120(2) . .
C12 C10 C81 102.9(15) . .
C11 C10 C81 116(2) . .
C28 C11 C7 111(2) . .
C28 C11 C10 120(2) . .
C7 C11 C10 124(2) . .
C10 C12 C13 118(2) . .
C10 C12 C86 111.8(15) . .
C13 C12 C86 121.5(17) . .
C12 C13 C14 112.1(16) . .
C12 C13 C6 117(2) . .
C14 C13 C6 127(2) . .
C59 C14 C84 106.7(15) . .
C59 C14 C13 111(3) . .
C84 C14 C13 123.6(19) . .
C19 C15 C3 123(2) . .
C19 C15 C39 121(2) . .
C3 C15 C39 112.3(16) . .
C17 C16 C20 125.4(19) . .
C17 C16 C9 120.2(16) . .
C20 C16 C9 106.9(14) . .
C16 C17 C18 117(2) . .
C16 C17 C1 117.3(16) . .
C18 C17 C1 120(2) . .
C17 C18 C22 125(2) . .
C17 C18 C19 121(2) . .
C22 C18 C19 105.4(13) . .
C15 C19 C18 116(2) . .
C15 C19 C33 117(2) . .
C18 C19 C33 112.0(14) . .
C16 C20 C21 115(2) . .
C16 C20 C24 105.5(15) . .
C21 C20 C24 122.6(17) . .
C23 C21 C20 118.0(17) . .
C23 C21 C22 111(2) . .
C20 C21 C22 125(2) . .
C18 C22 C34 108.5(14) . .
C18 C22 C21 111(2) . .
C34 C22 C21 126(2) . .
C21 C23 C27 119.4(17) . .
C21 C23 C35 127(2) . .
C27 C23 C35 107.4(15) . .
C26 C24 C29 116.1(18) . .
C26 C24 C20 116.8(16) . .
C29 C24 C20 111.8(15) . .
C26 C25 C76 112(2) . .
C26 C25 C30 121.0(18) . .
C76 C25 C30 110.6(11) . .
C25 C26 C24 114.4(16) . .
C25 C26 C27 126.5(19) . .
C24 C26 C27 118.8(16) . .
C26 C27 C23 120.3(18) . .
C26 C27 C78 109(2) . .
C23 C27 C78 109.5(16) . .
C30 C28 C29 113.4(16) . .
C30 C28 C11 118(2) . .
C29 C28 C11 127.7(19) . .
C28 C30 C82 128(2) . .
C28 C30 C25 119.8(17) . .
C82 C30 C25 105.9(10) . .
C32 C31 C45 122(2) . .
C32 C31 C37 114.2(18) . .
C45 C31 C37 109.9(14) . .
C31 C32 C38 119(2) . .
C31 C32 C33 120(2) . .
C38 C32 C33 116(2) . .
C36 C34 C33 122(2) . .
C36 C34 C22 115(3) . .
C33 C34 C22 109.7(14) . .
C23 C35 C50 105.7(15) . .
C23 C35 C36 117(2) . .
C50 C35 C36 118(2) . .
C37 C36 C34 116(2) . .
C37 C36 C35 121(2) . .
C34 C36 C35 120(2) . .
C36 C37 C31 127.4(19) . .
C36 C37 C52 116(2) . .
C31 C37 C52 104.8(14) . .
C39 C38 C32 115(2) . .
C39 C38 C41 122(3) . .
C32 C38 C41 121(2) . .
C38 C39 C40 116(3) . .
C38 C39 C15 122(3) . .
C40 C39 C15 104.8(15) . .
C43 C40 C39 126(3) . .
C43 C40 C55 101(3) . .
C39 C40 C55 109.5(16) . .
C42 C41 C38 110(2) . .
C42 C41 C46 114(2) . .
C38 C41 C46 116(2) . .
C43 C42 C62 105.3(16) . .
C43 C42 C41 128(2) . .
C62 C42 C41 124(2) . .
C40 C43 C42 114(2) . .
C40 C43 C56 135(2) . .
C42 C43 C56 110.4(15) . .
C47 C44 C52 128(2) . .
C47 C44 C45 117(2) . .
C52 C44 C45 108.9(14) . .
C46 C45 C44 117(2) . .
C46 C45 C31 120(2) . .
C44 C45 C31 107.2(14) . .
C49 C46 C45 120(3) . .
C49 C46 C41 120(2) . .
C45 C46 C41 118(2) . .
C44 C47 C73 116(2) . .
C44 C47 C48 125(3) . .
C73 C47 C48 108.6(16) . .
C49 C48 C47 119(2) . .
C49 C48 C66 124.7(17) . .
C47 C48 C66 110.0(15) . .
C48 C49 C46 121(2) . .
C48 C49 C61 113.7(16) . .
C46 C49 C61 124(2) . .
C78 C50 C35 110.9(15) . .
C78 C50 C51 115.1(18) . .
C35 C50 C51 122(2) . .
C52 C51 C72 126(2) . .
C52 C51 C50 114(2) . .
C72 C51 C50 120.6(16) . .
C51 C52 C44 109(2) . .
C51 C52 C37 126(2) . .
C44 C52 C37 109.1(14) . .
C56 C54 C53 135(2) . .
C56 C54 C58 116(2) . .
C53 C54 C58 107.4(15) . .
C53 C55 C3 114(2) . .
C53 C55 C40 134(2) . .
C3 C55 C40 106.9(16) . .
C56 C57 C62 108.3(15) . .
C56 C57 C60 118(2) . .
C62 C57 C60 120(2) . .
C5 C58 C59 117(3) . .
C5 C58 C54 106.0(17) . .
C59 C58 C54 123(3) . .
C14 C59 C58 125(3) . .
C14 C59 C60 108.1(16) . .
C58 C59 C60 117(2) . .
C63 C60 C59 110.6(15) . .
C63 C60 C57 121(2) . .
C59 C60 C57 119(2) . .
C62 C61 C49 116(2) . .
C62 C61 C64 117(2) . .
C49 C61 C64 122.3(16) . .
C61 C62 C57 120(2) . .
C61 C62 C42 121(3) . .
C57 C62 C42 109.6(15) . .
C64 C63 C60 115(2) . .
C64 C63 C84 132(2) . .
C60 C63 C84 103.2(14) . .
C63 C64 C67 110(2) . .
C63 C64 C61 125(2) . .
C67 C64 C61 118.6(17) . .
C68 C65 C66 120(3) . .
C68 C65 C73 117(3) . .
C66 C65 C73 112.3(17) . .
C65 C66 C48 103.5(15) . .
C65 C66 C67 127(3) . .
C48 C66 C67 122.4(18) . .
C66 C67 C64 116.1(17) . .
C66 C67 C70 113(2) . .
C64 C67 C70 129(2) . .
C65 C68 C74 124(3) . .
C65 C68 C69 121(2) . .
C74 C68 C69 106.8(14) . .
C83 C69 C68 109.1(15) . .
C83 C69 C70 117(2) . .
C68 C69 C70 119(2) . .
C74 C71 C77 107(2) . .
C74 C71 C72 127(2) . .
C77 C71 C72 119.2(17) . .
C73 C72 C51 115(2) . .
C73 C72 C71 108(2) . .
C51 C72 C71 118.7(16) . .
C72 C73 C47 121(2) . .
C72 C73 C65 129(2) . .
C47 C73 C65 104.2(16) . .
C71 C74 C79 134(2) . .
C71 C74 C68 114(2) . .
C79 C74 C68 105.4(15) . .
C79 C75 C76 131.6(18) . .
C79 C75 C82 119.9(16) . .
C76 C75 C82 108.4(11) . .
C25 C76 C75 104.4(11) . .
C25 C76 C77 128(2) . .
C75 C76 C77 108(2) . .
C71 C77 C78 118.2(17) . .
C71 C77 C76 130(2) . .
C78 C77 C76 105.1(19) . .
C50 C78 C77 123.6(16) . .
C50 C78 C27 105.1(14) . .
C77 C78 C27 130(2) . .
C75 C79 C83 114.5(19) . .
C75 C79 C74 105(2) . .
C83 C79 C74 109.7(16) . .
C83 C80 C81 116.8(16) . .
C83 C80 C86 121(2) . .
C81 C80 C86 106.7(15) . .
C82 C81 C80 118.9(16) . .
C82 C81 C10 124(2) . .
C80 C81 C10 112.5(15) . .
C81 C82 C30 112(2) . .
C81 C82 C75 118.4(19) . .
C30 C82 C75 105.3(12) . .
C69 C83 C79 107.5(15) . .
C69 C83 C80 124(2) . .
C79 C83 C80 122.8(17) . .
C14 C84 C85 117.7(17) . .
C14 C84 C63 109.9(15) . .
C85 C84 C63 113(2) . .
C84 C85 C86 115.6(17) . .
C84 C85 C70 123(2) . .
C86 C85 C70 120(2) . .
C80 C86 C85 119(2) . .
C80 C86 C12 105.7(15) . .
C85 C86 C12 118.5(18) . .
C88 C87 H87A 109.5 . .
C88 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C88 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C87 C88 C89 111.5(7) . .
C87 C88 H88A 109.3 . .
C89 C88 H88A 109.3 . .
C87 C88 H88B 109.3 . .
C89 C88 H88B 109.3 . .
H88A C88 H88B 108.0 . .
C89 C89 C90 108.6(5) 6_565 .
C89 C89 C88 130.0(5) 6_565 .
C90 C89 C88 121.4(7) . .
C89 C90 C91 125.4(8) . .
C89 C90 N1 110.6(7) . .
C91 C90 N1 124.0(8) . .
C92 C91 C90 123.6(9) . .
C92 C91 H91 118.2 . .
C90 C91 H91 118.2 . .
C91 C92 N2 126.1(8) . .
C91 C92 C93 124.9(9) . .
N2 C92 C93 108.9(8) . .
C96 C93 C92 108.9(9) . .
C96 C93 C94 128.5(9) . .
C92 C93 C94 122.6(9) . .
C95 C94 C93 113.2(7) . .
C95 C94 H94A 108.9 . .
C93 C94 H94A 108.9 . .
C95 C94 H94B 108.9 . .
C93 C94 H94B 108.9 . .
H94A C94 H94B 107.7 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C93 C96 C99 107.3(9) . .
C93 C96 C97 131.0(9) . .
C99 C96 C97 121.7(10) . .
C98 C97 C96 112.6(7) . .
C98 C97 H97A 109.1 . .
C96 C97 H97A 109.1 . .
C98 C97 H97B 109.1 . .
C96 C97 H97B 109.1 . .
H97A C97 H97B 107.8 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N2 C99 C100 128.3(8) . .
N2 C99 C96 108.6(8) . .
C100 C99 C96 123.0(9) . .
C101 C100 C99 118.4(9) . .
C101 C100 H100 120.8 . .
C99 C100 H100 120.8 . .
N3 C101 C100 129.9(9) . .
N3 C101 C102 110.6(9) . .
C100 C101 C102 119.5(9) . .
C102 C102 C101 106.2(5) 6_565 .
C102 C102 C103 129.7(5) 6_565 .
C101 C102 C103 124.0(8) . .
C102 C103 C104 113.2(7) . .
C102 C103 H10A 108.9 . .
C104 C103 H10A 108.9 . .
C102 C103 H10B 108.9 . .
C104 C103 H10B 108.9 . .
H10A C103 H10B 107.8 . .
C103 C104 H10C 109.5 . .
C103 C104 H10D 109.5 . .
H10C C104 H10D 109.5 . .
C103 C104 H10E 109.5 . .
H10C C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C106 C105 H105 118.6 . .
C106 C105 H105 118.6 2_757 .
C105 C106 N4 125.9(13) . .
C105 C106 C107 122.9(11) . .
N4 C106 C107 111.3(11) . .
C110 C107 C106 105.9(10) . .
C110 C107 C108 129.9(13) . .
C106 C107 C108 124.2(12) . .
C107 C108 C109 110.9(9) . .
C107 C108 H10F 109.5 . .
C109 C108 H10F 109.5 . .
C107 C108 H10G 109.5 . .
C109 C108 H10G 109.5 . .
H10F C108 H10G 108.0 . .
C108 C109 H10H 109.5 . .
C108 C109 H10I 109.5 . .
H10H C109 H10I 109.5 . .
C108 C109 H10J 109.5 . .
H10H C109 H10J 109.5 . .
H10I C109 H10J 109.5 . .
C107 C110 C113 107.0(12) . .
C107 C110 C111 130.6(12) . .
C113 C110 C111 122.4(12) . .
C112 C111 C110 110.0(12) . .
C112 C111 H11A 109.7 . .
C110 C111 H11A 109.7 . .
C112 C111 H11B 109.7 . .
C110 C111 H11B 109.7 . .
H11A C111 H11B 108.2 . .
C111 C112 H11C 109.5 . .
C111 C112 H11D 109.5 . .
H11C C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
H11C C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
N4 C113 C114 126.5(13) . .
N4 C113 C110 110.6(11) . .
C114 C113 C110 122.9(14) . .
C113 C114 H114 118.7 . .
C113 C114 H114 118.7 6_565 .
C90 N1 Ni1 129.1(5) . .
C90 N1 Ni1 129.1(5) 6_565 .
C92 N2 C99 106.3(7) . .
C92 N2 Ni1 126.9(6) . .
C99 N2 Ni1 126.7(6) . .
C101 N3 C101 106.2(11) 6_565 .
C101 N3 Ni1 126.8(5) 6_565 .
C101 N3 Ni1 126.8(5) . .
C113 N4 C106 105.2(10) . .
C113 N4 Ni2 127.2(8) . .
C106 N4 Ni2 127.6(9) . .
N1 Ni1 N2 90.2(2) . .
N1 Ni1 N3 180.0(4) . .
N2 Ni1 N3 89.8(2) . .
N2 Ni1 N3 89.8(2) 6_565 .
Eu1 Eu1 Eu2 88.1(6) 6_565 .
Eu1 Eu1 Eu3 88.8(4) 6_565 .
Eu2 Eu1 Eu3 69.7(7) . .
Eu2 Eu1 Eu3 73.5(6) 6_565 .
Eu1 Eu1 Eu4 74.7(3) 6_565 .
Eu2 Eu1 Eu4 70.3(7) . .
Eu2 Eu1 Eu4 65.1(5) 6_565 .
Eu3 Eu1 Eu4 14.12(14) . .
Eu1 Eu1 Eu3 59.4(4) 6_565 6_565
Eu2 Eu1 Eu3 71.6(6) . 6_565
Eu2 Eu1 Eu3 56.6(5) 6_565 6_565
Eu3 Eu1 Eu3 29.4(2) . 6_565
Eu4 Eu1 Eu3 15.30(12) . 6_565
Eu2 Eu2 Eu1 91.9(6) 6_565 .
Eu2 Eu2 Eu3 90.2(3) 6_565 .
Eu1 Eu2 Eu3 67.4(7) . .
Eu1 Eu2 Eu3 72.6(5) 6_565 .
Eu2 Eu2 Eu4 75.8(3) 6_565 .
Eu1 Eu2 Eu4 72.3(7) . .
Eu1 Eu2 Eu4 66.6(5) 6_565 .
Eu3 Eu2 Eu4 14.93(13) . .
Eu2 Eu2 Eu3 60.9(3) 6_565 6_565
Eu1 Eu2 Eu3 71.4(6) . 6_565
Eu1 Eu2 Eu3 55.5(5) 6_565 6_565
Eu3 Eu2 Eu3 29.4(2) . 6_565
Eu4 Eu2 Eu3 15.35(11) . 6_565
Eu4 Eu3 Eu3 22.6(7) . 6_565
Eu4 Eu3 Eu1 113.7(8) . .
Eu3 Eu3 Eu1 91.2(4) 6_565 .
Eu4 Eu3 Eu2 107.2(8) . .
Eu3 Eu3 Eu2 89.8(3) 6_565 .
Eu1 Eu3 Eu2 42.9(4) . .
Eu4 Eu3 C53 62.5(7) . .
Eu3 Eu3 C53 75.91(12) 6_565 .
Eu1 Eu3 C53 124.6(6) . .
Eu2 Eu3 C53 161.6(4) . .
Eu1 Eu3 C53 111.1(5) 6_565 .
C53 Eu3 Eu2 135.3(3) . 6_565
Eu3 Eu4 Eu3 134.8(13) 6_565 .
Eu3 Eu4 C53 102.5(7) 6_565 .
Eu3 Eu4 C53 102.5(7) . .
C53 Eu4 Eu1 119.7(6) . 6_565
Eu3 Eu4 Eu1 82.7(8) 6_565 .
Eu3 Eu4 Eu1 52.1(7) . .
C53 Eu4 Eu1 119.7(6) . .
Eu1 Eu4 Eu1 30.6(7) 6_565 .
C53 Eu4 Eu2 155.3(5) . 6_565
Eu3 Eu4 Eu2 85.5(8) 6_565 .
Eu3 Eu4 Eu2 57.9(7) . .
C53 Eu4 Eu2 155.3(5) . .
Eu1 Eu4 Eu2 48.3(4) 6_565 .
Eu1 Eu4 Eu2 37.3(4) . .
Eu2 Eu4 Eu2 28.4(5) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C53 C4 1.369(16) .
C53 C55 1.43(3) .
C53 C54 1.419(16) .
C53 Eu4 2.92(2) .
C53 Eu3 3.21(2) 6_565
C53 Eu3 3.21(2) .
C29 C9 1.377(16) .
C29 C28 1.378(19) .
C29 C24 1.384(13) .
C33 C34 1.449(17) .
C33 C19 1.460(16) .
C33 C32 1.486(18) .
C56 C54 1.363(17) .
C56 C57 1.397(17) .
C56 C43 1.439(17) .
C70 C69 1.48(2) .
C70 C85 1.481(18) .
C70 C67 1.49(2) .
C1 C3 1.36(3) .
C1 C17 1.438(18) .
C1 C2 1.458(18) .
C2 C4 1.366(18) .
C2 C8 1.436(17) .
C3 C15 1.403(17) .
C3 C55 1.420(17) .
C4 C5 1.423(13) .
C5 C6 1.370(19) .
C5 C58 1.399(17) .
C6 C7 1.452(19) .
C6 C13 1.484(18) .
C7 C11 1.402(15) .
C7 C8 1.465(18) .
C8 C9 1.371(17) .
C9 C16 1.420(13) .
C10 C12 1.420(17) .
C10 C11 1.425(16) .
C10 C81 1.447(17) .
C11 C28 1.400(16) .
C12 C13 1.44(2) .
C12 C86 1.467(14) .
C13 C14 1.449(19) .
C14 C59 1.402(17) .
C14 C84 1.437(14) .
C15 C19 1.350(16) .
C15 C39 1.406(17) .
C16 C17 1.376(18) .
C16 C20 1.392(17) .
C17 C18 1.429(16) .
C18 C22 1.432(17) .
C18 C19 1.443(16) .
C20 C21 1.407(19) .
C20 C24 1.407(13) .
C21 C23 1.347(19) .
C21 C22 1.491(18) .
C22 C34 1.462(17) .
C23 C27 1.413(13) .
C23 C35 1.424(17) .
C24 C26 1.375(18) .
C25 C26 1.355(18) .
C25 C76 1.393(12) .
C25 C30 1.404(11) .
C26 C27 1.377(19) .
C27 C78 1.426(17) .
C28 C30 1.373(18) .
C30 C82 1.396(12) .
C31 C32 1.39(3) .
C31 C45 1.450(17) .
C31 C37 1.466(17) .
C32 C38 1.47(3) .
C34 C36 1.39(4) .
C35 C50 1.430(17) .
C35 C36 1.491(18) .
C36 C37 1.34(3) .
C37 C52 1.487(17) .
C38 C39 1.43(4) .
C38 C41 1.480(18) .
C39 C40 1.405(17) .
C40 C43 1.359(17) .
C40 C55 1.449(18) .
C41 C42 1.469(17) .
C41 C46 1.47(4) .
C42 C43 1.386(17) .
C42 C62 1.422(17) .
C44 C47 1.36(3) .
C44 C52 1.431(17) .
C44 C45 1.447(17) .
C45 C46 1.46(3) .
C46 C49 1.424(16) .
C47 C73 1.392(17) .
C47 C48 1.397(17) .
C48 C49 1.370(19) .
C48 C66 1.418(14) .
C49 C61 1.478(19) .
C50 C78 1.403(14) .
C50 C51 1.44(2) .
C51 C52 1.38(2) .
C51 C72 1.409(19) .
C54 C58 1.423(17) .
C57 C62 1.406(17) .
C57 C60 1.446(17) .
C58 C59 1.44(4) .
C59 C60 1.427(17) .
C60 C63 1.426(17) .
C61 C62 1.391(16) .
C61 C64 1.479(19) .
C63 C64 1.36(3) .
C63 C84 1.456(17) .
C64 C67 1.44(2) .
C65 C68 1.31(2) .
C65 C66 1.388(18) .
C65 C73 1.421(18) .
C66 C67 1.42(2) .
C68 C74 1.448(17) .
C68 C69 1.464(17) .
C69 C83 1.389(17) .
C71 C74 1.41(4) .
C71 C77 1.413(19) .
C71 C72 1.474(19) .
C72 C73 1.39(3) .
C74 C79 1.447(17) .
C75 C79 1.376(14) .
C75 C76 1.408(12) .
C75 C82 1.421(11) .
C76 C77 1.48(3) .
C77 C78 1.43(2) .
C79 C83 1.413(14) .
C80 C83 1.416(19) .
C80 C81 1.419(14) .
C80 C86 1.435(17) .
C81 C82 1.398(19) .
C84 C85 1.45(2) .
C85 C86 1.45(2) .
C87 C88 1.551(11) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C89 1.575(11) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 C89 1.308(14) 6_565
C89 C90 1.355(10) .
C90 C91 1.385(11) .
C90 N1 1.400(9) .
C91 C92 1.367(12) .
C91 H91 0.9500 .
C92 N2 1.391(10) .
C92 C93 1.416(11) .
C93 C96 1.347(13) .
C93 C94 1.562(12) .
C94 C95 1.528(10) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C99 1.438(11) .
C96 C97 1.560(13) .
C97 C98 1.519(12) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 N2 1.397(10) .
C99 C100 1.419(12) .
C100 C101 1.379(12) .
C100 H100 0.9500 .
C101 N3 1.356(10) .
C101 C102 1.421(12) .
C102 C102 1.375(18) 6_565
C102 C103 1.541(12) .
C103 C104 1.545(13) .
C103 H10A 0.9900 .
C103 H10B 0.9900 .
C104 H10C 0.9800 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C105 C106 1.380(12) .
C105 C106 1.380(12) 2_757
C105 H105 0.9500 .
C106 N4 1.391(12) .
C106 C107 1.446(15) .
C107 C110 1.350(15) .
C107 C108 1.482(14) .
C108 C109 1.494(16) .
C108 H10F 0.9900 .
C108 H10G 0.9900 .
C109 H10H 0.9800 .
C109 H10I 0.9800 .
C109 H10J 0.9800 .
C110 C113 1.472(15) .
C110 C111 1.548(17) .
C111 C112 1.513(18) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C113 N4 1.350(14) .
C113 C114 1.368(14) .
C114 H114 0.9500 .
N1 Ni1 1.930(10) .
N2 Ni1 1.965(6) .
N3 Ni1 2.002(11) .
N4 Ni2 1.961(9) .
Eu1 Eu1 1.68(3) 6_565
Eu1 Eu2 2.021(18) .
Eu1 Eu2 2.583(18) 6_565
Eu1 Eu3 2.74(2) .
Eu1 Eu4 3.18(2) .
Eu1 Eu3 3.183(18) 6_565
Eu2 Eu2 1.54(3) 6_565
Eu2 Eu3 2.784(16) .
Eu2 Eu4 3.140(16) .
Eu2 Eu3 3.187(13) 6_565
Eu3 Eu4 0.847(5) .
Eu3 Eu3 1.563(8) 6_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 -0.002 790 489 ' '
2 0.590 0.500 0.090 790 489 ' '
