#------------------------------------------------------------------------------
#$Date: 2018-12-18 01:24:53 +0200 (Tue, 18 Dec 2018) $
#$Revision: 212627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550366.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_1550366
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(C88 Eu), 3(C36 H44 N4 Ni), 4(C6 H6)'
_chemical_formula_sum            'C308 H156 Eu2 N12 Ni3'
_chemical_formula_weight         4504.49
_chemical_name_common            'Eu@C2(27)-C88 Ni(OEP)'
_chemical_name_systematic        'Eu@C2(27)-C88 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                 101.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.606(5)
_cell_length_b                   18.080(4)
_cell_length_c                   22.351(5)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.991
_cell_measurement_theta_min      2.2405
_cell_volume                     9745(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 0.949
_diffrn_measured_fraction_theta_max 0.941
_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  0.0720
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80386
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         0.853
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     1912
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1514P)²+48.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8685
_reflns_number_total             10818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04906h2.cif
_cod_data_source_block           lb204
_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               1550366
_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   0.804
_shelx_estimated_absorpt_t_max   0.858
_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
C81 C 0.5682(8) 0.500000 0.3229(10) 0.184(6) Uani 1 2 d DS TU P . .
C86 C 0.8728(7) 0.500000 0.2032(12) 0.158(5) Uani 1 2 d S TU P . .
C88 C 0.8421(7) 0.500000 0.3586(9) 0.142(6) Uani 1 2 d S TU P . .
C1 C 0.7990(9) 0.6194(12) 0.3837(12) 0.127(7) Uani 0.5 1 d D U P A -1
C2 C 0.5861(9) 0.6865(14) 0.1946(10) 0.174(8) Uani 0.5 1 d D U P A -1
C3 C 0.5647(13) 0.3877(15) 0.1591(10) 0.186(9) Uani 0.5 1 d D U P A -1
C4 C 0.6712(8) 0.6051(8) 0.0600(7) 0.098(5) Uani 0.5 1 d D U P A -1
C5 C 0.6863(14) 0.3733(14) 0.0809(10) 0.165(8) Uani 0.5 1 d D U P A -1
C6 C 0.8244(14) 0.4554(17) 0.0987(16) 0.163(7) Uani 0.5 1 d D U P A -1
C7 C 0.6027(14) 0.3827(14) 0.3312(11) 0.200(9) Uani 0.5 1 d D U P A -1
C8 C 0.6824(9) 0.2797(15) 0.1639(12) 0.176(9) Uani 0.5 1 d D U P A -1
C9 C 0.6353(10) 0.4042(14) 0.0880(9) 0.147(8) Uani 0.5 1 d D U P A -1
C10 C 0.6638(9) 0.5267(8) 0.0526(7) 0.111(6) Uani 0.5 1 d D U P A -1
C11 C 0.7563(9) 0.4436(10) 0.4229(13) 0.166(8) Uani 0.5 1 d D U P A -1
C12 C 0.8244(12) 0.5936(14) 0.1281(10) 0.163(7) Uani 0.5 1 d D U P A -1
C13 C 0.8583(12) 0.4480(15) 0.1541(13) 0.147(7) Uani 0.5 1 d D U P A -1
C14 C 0.7422(10) 0.6777(13) 0.1067(10) 0.147(6) Uani 0.5 1 d D U P A -1
C15 C 0.6509(10) 0.7020(12) 0.1301(8) 0.131(6) Uani 0.5 1 d D U P A -1
C16 C 0.6484(11) 0.3333(16) 0.3343(12) 0.198(9) Uani 0.5 1 d D U P A -1
C17 C 0.7268(10) 0.7218(15) 0.3238(13) 0.161(8) Uani 0.5 1 d D U P A -1
C18 C 0.6568(10) 0.4767(13) 0.4048(15) 0.173(8) Uani 0.5 1 d D U P A -1
C19 C 0.7802(10) 0.7189(11) 0.2380(11) 0.127(6) Uani 0.5 1 d D U P A -1
C20 C 0.7974(11) 0.6643(15) 0.1382(10) 0.143(7) Uani 0.5 1 d D U P A -1
C21 C 0.7637(11) 0.3057(15) 0.1389(10) 0.170(8) Uani 0.5 1 d D U P A -1
C22 C 0.8088(7) 0.5433(11) 0.3947(8) 0.125(6) Uani 0.5 1 d D U P A -1
C23 C 0.8411(12) 0.3702(15) 0.3229(11) 0.159(8) Uani 0.5 1 d D U P A -1
C24 C 0.8187(10) 0.2975(12) 0.2395(10) 0.157(8) Uani 0.5 1 d D U P A -1
C25 C 0.7084(9) 0.7206(14) 0.1382(10) 0.136(6) Uani 0.5 1 d D U P A -1
C26 C 0.7856(10) 0.3951(14) 0.3907(16) 0.145(8) Uani 0.5 1 d D U P A -1
C27 C 0.5610(9) 0.4648(14) 0.1515(10) 0.179(9) Uani 0.5 1 d D U P A -1
C28 C 0.6281(10) 0.2995(15) 0.1662(10) 0.163(8) Uani 0.5 1 d D U P A -1
C29 C 0.6998(9) 0.4219(13) 0.4145(13) 0.149(7) Uani 0.5 1 d D U P A -1
C30 C 0.6791(12) 0.7422(11) 0.2888(9) 0.162(8) Uani 0.5 1 d D U P A -1
C31 C 0.7770(11) 0.7070(15) 0.3009(11) 0.147(8) Uani 0.5 1 d D U P A -1
C32 C 0.7293(9) 0.7451(16) 0.1988(9) 0.128(6) Uani 0.5 1 d D U P A -1
C33 C 0.6823(9) 0.7529(11) 0.2271(9) 0.144(6) Uani 0.5 1 d D U P A -1
C34 C 0.5913(9) 0.6808(13) 0.2623(10) 0.164(7) Uani 0.5 1 d D U P A -1
C35 C 0.7062(11) 0.3117(15) 0.1185(11) 0.173(9) Uani 0.5 1 d D U P A -1
C36 C 0.6328(9) 0.6364(12) 0.0947(9) 0.125(6) Uani 0.5 1 d D U P A -1
C37 C 0.7294(9) 0.6208(11) 0.0634(10) 0.145(6) Uani 0.5 1 d D U P A -1
C38 C 0.5927(8) 0.5883(13) 0.1148(7) 0.127(6) Uani 0.5 1 d D U P A -1
C39 C 0.6963(10) 0.3566(13) 0.3803(11) 0.170(8) Uani 0.5 1 d D U P A -1
C40 C 0.5751(9) 0.3605(13) 0.2201(9) 0.191(8) Uani 0.5 1 d D U P A -1
C41 C 0.8163(10) 0.6523(15) 0.3308(13) 0.136(7) Uani 0.5 1 d D U P A -1
C42 C 0.8116(10) 0.6819(11) 0.2031(10) 0.132(6) Uani 0.5 1 d D U P A -1
C43 C 0.8062(11) 0.3101(13) 0.2977(11) 0.143(8) Uani 0.5 1 d D U P A -1
C44 C 0.7586(11) 0.2865(15) 0.3223(10) 0.154(8) Uani 0.5 1 d D U P A -1
C45 C 0.7122(11) 0.2647(11) 0.2745(11) 0.163(8) Uani 0.5 1 d D U P A -1
C46 C 0.7479(9) 0.6364(12) 0.4003(10) 0.155(7) Uani 0.5 1 d D U P A -1
C47 C 0.7662(9) 0.5183(9) 0.4225(9) 0.149(7) Uani 0.5 1 d D U P A -1
C48 C 0.6324(10) 0.6121(15) 0.3741(10) 0.138(6) Uani 0.5 1 d D U P A -1
C49 C 0.7500(11) 0.3323(9) 0.3726(9) 0.137(7) Uani 0.5 1 d D U P A -1
C50 C 0.6550(11) 0.6764(13) 0.3581(10) 0.156(7) Uani 0.5 1 d D U P A -1
C51 C 0.5654(17) 0.6098(18) 0.2738(10) 0.181(9) Uani 0.5 1 d D U P A -1
C52 C 0.5735(15) 0.6115(17) 0.1686(10) 0.173(8) Uani 0.5 1 d D U P A -1
C53 C 0.6088(10) 0.3632(13) 0.1298(9) 0.138(7) Uani 0.5 1 d D U P A -1
C54 C 0.6354(9) 0.7117(13) 0.3060(11) 0.161(7) Uani 0.5 1 d D U P A -1
C55 C 0.5847(11) 0.5789(18) 0.3339(11) 0.157(7) Uani 0.5 1 d D U P A -1
C56 C 0.6367(10) 0.7190(18) 0.1876(11) 0.162(7) Uani 0.5 1 d D U P A -1
C57 C 0.7232(11) 0.260(2) 0.2146(11) 0.182(9) Uani 0.5 1 d D U P A -1
C58 C 0.7733(10) 0.2712(14) 0.1955(11) 0.174(8) Uani 0.5 1 d D U P A -1
C59 C 0.7097(11) 0.6880(13) 0.3693(11) 0.164(8) Uani 0.5 1 d D U P A -1
C60 C 0.8272(12) 0.4213(15) 0.3602(12) 0.147(7) Uani 0.5 1 d . U P A -1
C61 C 0.6151(9) 0.3019(13) 0.2255(9) 0.192(9) Uani 0.5 1 d D U P A -1
C62 C 0.6567(11) 0.2933(15) 0.2791(11) 0.203(9) Uani 0.5 1 d D U P A -1
C63 C 0.8605(11) 0.5759(15) 0.1866(11) 0.151(7) Uani 0.5 1 d D U P A -1
C64 C 0.8438(11) 0.3756(13) 0.1608(10) 0.158(7) Uani 0.5 1 d D U P A -1
C65 C 0.8471(12) 0.6056(13) 0.2970(10) 0.155(8) Uani 0.5 1 d D U P A -1
C66 C 0.8608(9) 0.5299(12) 0.3114(12) 0.149(8) Uani 0.5 1 d D U P A -1
C67 C 0.6271(10) 0.4795(12) 0.0795(9) 0.150(8) Uani 0.5 1 d D U P A -1
C68 C 0.7580(10) 0.5529(14) 0.0570(12) 0.142(7) Uani 0.5 1 d D U P A -1
C69 C 0.7242(11) 0.4242(16) 0.0619(12) 0.165(8) Uani 0.5 1 d D U P A -1
C70 C 0.7240(9) 0.5722(13) 0.4196(14) 0.156(8) Uani 0.5 1 d D U P A -1
C71 C 0.6093(11) 0.4552(12) 0.3614(9) 0.173(8) Uani 0.5 1 d D U P A -1
C72 C 0.8124(13) 0.5320(16) 0.0872(14) 0.161(8) Uani 0.5 1 d D U P A -1
C73 C 0.5445(9) 0.5770(13) 0.2131(11) 0.170(8) Uani 0.5 1 d D U P A -1
C74 C 0.7815(11) 0.4075(15) 0.0783(12) 0.152(7) Uani 0.5 1 d D U P A -1
C75 C 0.5494(7) 0.4695(11) 0.2622(9) 0.152(7) Uani 0.5 1 d D U P A -1
C76 C 0.8644(11) 0.4033(14) 0.2746(11) 0.160(8) Uani 0.5 1 d D U P A -1
C77 C 0.8000(13) 0.3496(16) 0.1165(11) 0.167(8) Uani 0.5 1 d D U P A -1
C78 C 0.7165(10) 0.4952(16) 0.0458(7) 0.156(6) Uani 0.5 1 d D U P A -1
C79 C 0.6676(10) 0.5553(14) 0.4083(16) 0.165(8) Uani 0.5 1 d D U P A -1
C80 C 0.5637(16) 0.3920(13) 0.2734(10) 0.194(9) Uani 0.5 1 d D U P A -1
C82 C 0.8725(9) 0.4757(15) 0.2663(13) 0.161(8) Uani 0.5 1 d D U P A -1
C83 C 0.8511(13) 0.3564(13) 0.2234(9) 0.157(8) Uani 0.5 1 d D U P A -1
C84 C 0.8495(12) 0.6242(15) 0.2345(10) 0.143(7) Uani 0.5 1 d D U P A -1
C85 C 0.5863(9) 0.5097(15) 0.1094(10) 0.176(8) Uani 0.5 1 d D U P A -1
C87 C 0.5455(7) 0.4994(14) 0.2019(11) 0.188(7) Uani 0.5 1 d D U P A -1
Eu1 Eu 0.6943(3) 0.3941(2) 0.2207(2) 0.0652(15) Uani 0.056 1 d . . P A 2
Eu4 Eu 0.6951(3) 0.3935(3) 0.2626(4) 0.181(3) Uani 0.1222 1 d . . P A 2
Eu3 Eu 0.7597(4) 0.4555(5) 0.1903(4) 0.097(2) Uiso 0.0665 1 d . . P A 2
Eu2 Eu 0.7630(3) 0.500000 0.1733(4) 0.152(3) Uani 0.1423 2 d S T P A 2
Eu5 Eu 0.73942(16) 0.44320(19) 0.16986(12) 0.0680(8) Uani 0.1 1 d . . P A 2
Eu6 Eu 0.7430(5) 0.4065(4) 0.2040(6) 0.194(5) Uani 0.0842 1 d . . P A 2
C1S C 0.8446(11) 0.995(4) 0.4088(12) 0.114(9) Uiso 0.1861 1 d G U P B -3
H1S H 0.825296 0.993683 0.441607 0.137 Uiso 0.1861 1 calc R U P B -3
C2S C 0.9021(10) 0.998(4) 0.4206(11) 0.124(8) Uani 0.1861 1 d G U P B -3
H2S H 0.922230 0.999505 0.461572 0.148 Uiso 0.1861 1 calc R U P B -3
C3S C 0.9303(9) 1.000(4) 0.3726(14) 0.119(7) Uani 0.1861 1 d G U P B -3
H3S H 0.969677 1.002411 0.380671 0.143 Uiso 0.1861 1 calc R U P B -3
C4S C 0.9009(13) 0.998(5) 0.3126(12) 0.126(8) Uani 0.1861 1 d G U P B -3
H4S H 0.920190 0.999494 0.279803 0.151 Uiso 0.1861 1 calc R U P B -3
C5S C 0.8433(13) 0.995(4) 0.3008(10) 0.139(9) Uani 0.1861 1 d G U P B -3
H5S H 0.823256 0.993672 0.259836 0.167 Uiso 0.1861 1 calc R U P B -3
C6S C 0.8152(9) 0.993(3) 0.3488(13) 0.126(8) Uani 0.1861 1 d G U P B -3
H6S H 0.775808 0.990766 0.340737 0.151 Uiso 0.1861 1 calc R U P B -3
C10S C 0.6845(11) 0.9344(13) 0.1674(15) 0.107(6) Uani 0.31 1 d . U P C 4
H10S H 0.687684 0.889573 0.146180 0.129 Uiso 0.31 1 calc R U P C 4
C11S C 0.6748(10) 0.9341(13) 0.2243(15) 0.108(6) Uani 0.31 1 d . U P C 4
H11S H 0.669965 0.888225 0.243406 0.130 Uiso 0.31 1 calc R U P C 4
C12S C 0.6716(16) 1.000000 0.256(2) 0.110(9) Uani 0.31 2 d S TU P C 4
H12S H 0.667449 1.000000 0.297450 0.132 Uiso 0.31 2 calc R U P C 4
C13S C 0.690(2) 1.000000 0.141(3) 0.128(9) Uani 0.31 2 d S TU P C 4
H13Z H 0.697269 1.000000 0.101491 0.154 Uiso 0.31 2 calc R U P C 4
C18S C 0.7411(7) 0.9630(9) 0.2547(8) 0.122(5) Uani 0.523 1 d D U P D 5
H18S H 0.708346 0.936058 0.238307 0.147 Uiso 0.523 1 calc R U P D 5
C19S C 0.7901(8) 0.9265(9) 0.2791(10) 0.144(6) Uani 0.523 1 d D U P D 5
H19S H 0.792729 0.874792 0.272880 0.173 Uiso 0.523 1 calc R U P D 5
C20S C 0.8354(8) 0.9640(9) 0.3126(11) 0.157(7) Uani 0.523 1 d D U P D 5
H20S H 0.866040 0.937363 0.335179 0.188 Uiso 0.523 1 calc R U P D 5
C17S C 0.6781(11) 1.000000 0.0957(13) 0.142(7) Uani 0.5926 2 d DS TU P E 6
H17S H 0.717271 0.999999 0.099973 0.170 Uiso 0.5926 2 calc R U P E 6
C14S C 0.6469(9) 0.9357(8) 0.0922(8) 0.145(6) Uani 0.5926 1 d D U P E 6
H14S H 0.664765 0.889168 0.100563 0.175 Uiso 0.5926 1 calc R U P E 6
C15S C 0.5885(9) 0.9395(11) 0.0763(8) 0.171(8) Uani 0.5926 1 d D U P E 6
H15S H 0.570149 0.893474 0.077320 0.205 Uiso 0.5926 1 calc R U P E 6
C16S C 0.5530(13) 1.000000 0.0592(16) 0.195(12) Uani 0.5926 2 d DS TU P E 6
H16S H 0.514694 1.000001 0.040805 0.234 Uiso 0.5926 2 calc R U P E 6
C7S C 0.9987(16) 1.000000 0.4384(18) 0.147(10) Uani 0.4042 2 d DS TU P F 7
H7S H 0.998475 1.000000 0.395879 0.177 Uiso 0.4042 2 calc R U P F 7
C8S C 0.9486(11) 1.000000 0.4590(14) 0.136(8) Uani 0.4042 2 d DS TU P F 7
H8S H 0.913541 1.000000 0.431973 0.164 Uiso 0.4042 2 calc R U P F 7
C9S C 0.9543(14) 1.000000 0.5227(15) 0.145(11) Uani 0.4042 2 d DS TU P F 7
H9S H 0.921336 1.000000 0.538677 0.174 Uiso 0.4042 2 calc R U P F 7
C104 C 0.9388(3) 0.8067(3) 0.3033(3) 0.0732(15) Uani 1 1 d . . . . .
H10D H 0.920330 0.774874 0.269910 0.110 Uiso 1 1 calc R U . G 3
H10E H 0.944213 0.856051 0.287418 0.110 Uiso 1 1 calc R U . G 3
H10F H 0.915765 0.810408 0.334303 0.110 Uiso 1 1 calc R U . G 3
C105 C 0.93102(17) 0.6546(2) 0.46747(18) 0.0427(9) Uani 1 1 d . . . . .
C106 C 0.97414(17) 0.6547(2) 0.38872(17) 0.0408(8) Uani 1 1 d . . . . .
C108 C 1.00868(18) 0.5614(2) 0.33068(17) 0.0442(9) Uani 1 1 d . . . . .
C112 C 0.89869(17) 0.5616(2) 0.52710(16) 0.0409(8) Uani 1 1 d . . . . .
Ni2 Ni 0.95504(3) 0.500000 0.43014(3) 0.0361(2) Uani 1 2 d S T P . .
C89 C 0.4667(3) 0.6509(7) 0.0336(3) 0.112(3) Uani 1 1 d . . . H 2
C90 C 0.4307(4) 0.6906(6) 0.0675(3) 0.118(3) Uani 1 1 d . . . H 2
C91 C 0.4228(5) 0.7728(7) 0.0674(5) 0.165(6) Uani 1 1 d . . . H 2
H91A H 0.458506 0.797140 0.065572 0.198 Uiso 1 1 calc R U . H 2
H91B H 0.412051 0.787809 0.105962 0.198 Uiso 1 1 calc R U . H 2
C92 C 0.3788(6) 0.7991(6) 0.0138(5) 0.163(5) Uani 1 1 d . . . H 2
H92A H 0.391146 0.789064 -0.024477 0.244 Uiso 1 1 calc R U . H 2
H92B H 0.372932 0.852327 0.017594 0.244 Uiso 1 1 calc R U . H 2
H92C H 0.344000 0.772731 0.013824 0.244 Uiso 1 1 calc R U . H 2
C93 C 0.4071(3) 0.6368(6) 0.0973(3) 0.117(3) Uani 1 1 d . . . H 2
C94 C 0.3662(4) 0.6455(6) 0.1384(4) 0.141(4) Uani 1 1 d . . . H 2
H94A H 0.369371 0.695881 0.156058 0.169 Uiso 1 1 calc R U . H 2
H94B H 0.375054 0.609648 0.172491 0.169 Uiso 1 1 calc R U . H 2
C95 C 0.3060(4) 0.6326(6) 0.1036(5) 0.137(4) Uani 1 1 d . . . H 2
H95A H 0.297216 0.667844 0.069727 0.205 Uiso 1 1 calc R U . H 2
H95B H 0.280354 0.639677 0.131428 0.205 Uiso 1 1 calc R U . H 2
H95C H 0.302423 0.582014 0.087437 0.205 Uiso 1 1 calc R U . H 2
C96 C 0.4263(3) 0.5675(6) 0.0783(3) 0.107(3) Uani 1 1 d . . . H 2
C97 C 0.4101(5) 0.500000 0.0971(4) 0.105(4) Uani 1 2 d S T P H 2
H97 H 0.386011 0.499999 0.125455 0.126 Uiso 1 2 calc R U P H 2
C98 C 0.500000 0.6881(9) 0.000000 0.105(4) Uani 1 2 d S T P H 2
H98 H 0.500001 0.740610 0.000001 0.126 Uiso 1 2 calc R U P H 2
N1 N 0.4623(2) 0.5766(5) 0.0386(2) 0.097(2) Uani 1 1 d . . . H 2
Ni1 Ni 0.500000 0.500000 0.000000 0.0926(6) Uani 1 4 d S T P H 2
C1A C 0.8843(8) 0.6393(14) 0.5518(7) 0.058(6) Uani 0.238(4) 1 d . . P I 3
C2A C 0.9022(7) 0.6915(13) 0.5191(8) 0.056(5) Uani 0.238(4) 1 d . . P I 3
C3A C 0.8565(8) 0.6461(15) 0.6070(9) 0.063(6) Uani 0.238(4) 1 d . . P I 3
H3AA H 0.864902 0.694968 0.626615 0.076 Uiso 0.238(4) 1 calc R U P I 3
H3AB H 0.870855 0.607342 0.637397 0.076 Uiso 0.238(4) 1 calc R U P I 3
C14A C 0.7923(17) 0.637(3) 0.585(2) 0.068(12) Uani 0.238(4) 1 d . . P I 3
H14A H 0.773292 0.658794 0.615663 0.102 Uiso 0.238(4) 1 calc R U P I 3
H14B H 0.783019 0.584365 0.580492 0.102 Uiso 0.238(4) 1 calc R U P I 3
H14C H 0.780342 0.662288 0.546068 0.102 Uiso 0.238(4) 1 calc R U P I 3
C13A C 0.846(2) 0.802(2) 0.4757(19) 0.080(13) Uani 0.238(4) 1 d . . P I 3
H13A H 0.853382 0.798953 0.434192 0.121 Uiso 0.238(4) 1 calc R U P I 3
H13B H 0.838810 0.853038 0.485455 0.121 Uiso 0.238(4) 1 calc R U P I 3
H13C H 0.813773 0.771089 0.478359 0.121 Uiso 0.238(4) 1 calc R U P I 3
C4A C 0.8991(9) 0.7717(14) 0.5232(10) 0.065(6) Uani 0.238(4) 1 d . . P I 3
H4AA H 0.933235 0.794127 0.514043 0.078 Uiso 0.238(4) 1 calc R U P I 3
H4AB H 0.896203 0.786170 0.565183 0.078 Uiso 0.238(4) 1 calc R U P I 3
C5A C 0.9500(7) 0.6876(10) 0.4294(7) 0.043(4) Uani 0.238(4) 1 d . . P I 3
H5A H 0.947422 0.740048 0.428645 0.052 Uiso 0.238(4) 1 calc R U P I 3
C6A C 0.9935(7) 0.6918(11) 0.3379(8) 0.047(4) Uani 0.238(4) 1 d . . P I 3
C7A C 1.0122(6) 0.6388(10) 0.3056(7) 0.042(4) Uani 0.238(4) 1 d . . P I 3
C8A C 1.0382(8) 0.6478(12) 0.2491(8) 0.053(5) Uani 0.238(4) 1 d . . P I 3
H8AA H 1.062101 0.692342 0.254488 0.063 Uiso 0.238(4) 1 calc R U P I 3
H8AB H 1.062192 0.604534 0.246222 0.063 Uiso 0.238(4) 1 calc R U P I 3
C9A C 0.9951(10) 0.7734(14) 0.3321(11) 0.073(7) Uani 0.238(4) 1 d . . P I 3
H9AA H 1.022444 0.786702 0.306804 0.087 Uiso 0.238(4) 1 calc R U P I 3
H9AB H 1.007902 0.795271 0.373102 0.087 Uiso 0.238(4) 1 calc R U P I 3
C10A C 0.8865(10) 0.500000 0.5520(11) 0.050(6) Uani 0.238(4) 2 d S T P I 3
H10Z H 0.869559 0.499998 0.586679 0.060 Uiso 0.238(4) 2 calc R U P I 3
C12A C 0.9967(17) 0.655(3) 0.1904(13) 0.083(11) Uani 0.238(4) 1 d . . P I 3
H12A H 0.966437 0.687541 0.196552 0.124 Uiso 0.238(4) 1 calc R U P I 3
H12B H 0.981636 0.605968 0.177442 0.124 Uiso 0.238(4) 1 calc R U P I 3
H12C H 1.014721 0.675781 0.158936 0.124 Uiso 0.238(4) 1 calc R U P I 3
C11A C 1.0142(10) 0.500000 0.3070(8) 0.044(6) Uani 0.238(4) 2 d S T P I 3
H11Z H 1.023312 0.499999 0.267608 0.053 Uiso 0.238(4) 2 calc R U P I 3
N1A N 0.9255(5) 0.5784(9) 0.4800(5) 0.043(4) Uani 0.238(4) 1 d . . P I 3
N2A N 0.9760(5) 0.5780(8) 0.3803(5) 0.037(3) Uani 0.238(4) 1 d . . P I 3
C99 C 0.9380(2) 0.7317(3) 0.4500(3) 0.0438(12) Uani 0.762(4) 1 d . . P I 6
C100 C 0.9167(3) 0.7962(3) 0.4801(3) 0.0527(14) Uani 0.762(4) 1 d . . P I 6
H10G H 0.938187 0.840777 0.473594 0.063 Uiso 0.762(4) 1 calc R U P I 6
H10H H 0.922930 0.787006 0.524614 0.063 Uiso 0.762(4) 1 calc R U P I 6
C101 C 0.8550(5) 0.8116(8) 0.4564(6) 0.067(3) Uani 0.762(4) 1 d . . P I 6
H10A H 0.843665 0.854326 0.477853 0.101 Uiso 0.762(4) 1 calc R U P I 6
H10B H 0.848613 0.821979 0.412503 0.101 Uiso 0.762(4) 1 calc R U P I 6
H10C H 0.833343 0.768163 0.463565 0.101 Uiso 0.762(4) 1 calc R U P I 6
C102 C 0.9646(2) 0.7318(3) 0.4020(3) 0.0463(12) Uani 0.762(4) 1 d . . P I 6
C103 C 0.9794(3) 0.7969(3) 0.3662(3) 0.0537(14) Uani 0.762(4) 1 d . . P I 6
H10I H 1.017582 0.790217 0.359148 0.064 Uiso 0.762(4) 1 calc R U P I 6
H10J H 0.978964 0.842484 0.390701 0.064 Uiso 0.762(4) 1 calc R U P I 6
C107 C 1.0023(2) 0.6333(3) 0.3439(2) 0.0422(12) Uani 0.762(4) 1 d . . P I 6
H107 H 1.017582 0.670146 0.321800 0.051 Uiso 0.762(4) 1 calc R U P I 6
C109 C 1.0380(2) 0.5381(3) 0.2817(2) 0.0434(12) Uani 0.762(4) 1 d . . P I 6
C110 C 1.0596(3) 0.5901(3) 0.2399(3) 0.0532(14) Uani 0.762(4) 1 d . . P I 6
H11D H 1.086236 0.563335 0.219844 0.064 Uiso 0.762(4) 1 calc R U P I 6
H11E H 1.080008 0.630709 0.264361 0.064 Uiso 0.762(4) 1 calc R U P I 6
C111 C 1.0140(6) 0.6234(6) 0.1907(6) 0.072(3) Uani 0.762(4) 1 d . . P I 6
H11F H 1.030443 0.658036 0.165707 0.108 Uiso 0.762(4) 1 calc R U P I 6
H11G H 0.987261 0.649602 0.210189 0.108 Uiso 0.762(4) 1 calc R U P I 6
H11H H 0.994975 0.583707 0.164803 0.108 Uiso 0.762(4) 1 calc R U P I 6
C113 C 0.8686(2) 0.5373(3) 0.5729(2) 0.0432(12) Uani 0.762(4) 1 d . . P I 6
C114 C 0.8413(3) 0.5896(3) 0.6105(3) 0.0495(13) Uani 0.762(4) 1 d . . P I 6
H11I H 0.865418 0.633348 0.621415 0.059 Uiso 0.762(4) 1 calc R U P I 6
H11J H 0.837475 0.564662 0.648880 0.059 Uiso 0.762(4) 1 calc R U P I 6
C115 C 0.7842(6) 0.6153(7) 0.5770(7) 0.066(3) Uani 0.762(4) 1 d . . P I 6
H11A H 0.767080 0.645831 0.604427 0.100 Uiso 0.762(4) 1 calc R U P I 6
H11B H 0.760736 0.572069 0.564055 0.100 Uiso 0.762(4) 1 calc R U P I 6
H11C H 0.788113 0.644342 0.541135 0.100 Uiso 0.762(4) 1 calc R U P I 6
C116 C 0.9064(2) 0.6328(3) 0.5121(2) 0.0415(11) Uani 0.762(4) 1 d . . P I 6
H116 H 0.893166 0.670173 0.535367 0.050 Uiso 0.762(4) 1 calc R U P I 6
N2 N 0.9947(3) 0.500000 0.3606(3) 0.0373(12) Uani 0.762(4) 2 d S T P I 6
N3 N 0.9161(3) 0.500000 0.4981(3) 0.0388(13) Uani 0.762(4) 2 d S T P I 6
N4 N 0.95472(18) 0.6088(2) 0.42863(18) 0.0397(10) Uani 0.762(4) 1 d . . P I 6
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
C71 C81 C75 113.6(12) . .
C71 C81 C55 107.7(18) . .
C75 C81 C55 122.8(18) . .
C13 C86 C63 115(2) . .
C13 C86 C82 119.1(16) . .
C63 C86 C82 119.3(19) . .
C13 C86 Eu3 91.0(13) . 6_565
C63 C86 Eu3 63.6(13) . 6_565
C82 C86 Eu3 89.4(11) . 6_565
Eu2 C86 Eu3 18.3(2) . .
Eu3 C86 Eu3 32.7(4) 6_565 .
C66 C88 C60 122(2) . .
C66 C88 C22 121.8(12) . .
C60 C88 C22 109(2) . .
C22 C1 C46 107.2(13) . .
C22 C1 C41 118.2(19) . .
C46 C1 C41 123(2) . .
C56 C2 C52 117(2) . .
C56 C2 C34 104(2) . .
C52 C2 C34 107.5(12) . .
C27 C3 C40 117(2) . .
C27 C3 C53 107(3) . .
C40 C3 C53 108.7(13) . .
C10 C4 C37 107.6(11) . .
C10 C4 C36 111.4(16) . .
C37 C4 C36 129.7(18) . .
C9 C5 C35 117(3) . .
C9 C5 C69 115(2) . .
C35 C5 C69 121(3) . .
C13 C6 C74 122(3) . .
C13 C6 C72 109(3) . .
C74 C6 C72 116(3) . .
C13 C6 C64 43.4(12) . .
C74 C6 C64 80.6(18) . .
C72 C6 C64 147(4) . .
C16 C7 C80 119(2) . .
C16 C7 C71 121(3) . .
C80 C7 C71 107.3(13) . .
C28 C8 C35 118(2) . .
C28 C8 C57 125(2) . .
C35 C8 C57 110.8(13) . .
C67 C9 C5 119(2) . .
C67 C9 C53 121(3) . .
C5 C9 C53 113(2) . .
C4 C10 C78 107.7(12) . .
C4 C10 C67 127.4(15) . .
C78 C10 C67 116.9(17) . .
C47 C11 C26 120(2) . .
C47 C11 C29 116.1(19) . .
C26 C11 C29 110.2(13) . .
C72 C12 C63 114(2) . .
C72 C12 C20 137(2) . .
C63 C12 C20 105.3(12) . .
C6 C13 C64 94(2) . .
C6 C13 C86 130(3) . .
C64 C13 C86 125(2) . .
C37 C14 C20 106(2) . .
C37 C14 C25 132(2) . .
C20 C14 C25 116(2) . .
C25 C15 C56 104.4(12) . .
C25 C15 C36 117(2) . .
C56 C15 C36 124(2) . .
C7 C16 C39 112(3) . .
C7 C16 C62 120.3(18) . .
C39 C16 C62 120(2) . .
C59 C17 C30 101.7(13) . .
C59 C17 C31 127(3) . .
C30 C17 C31 124(2) . .
C71 C18 C29 113(2) . .
C71 C18 C79 115(2) . .
C29 C18 C79 123(2) . .
C42 C19 C31 129(2) . .
C42 C19 C32 109(2) . .
C31 C19 C32 115(2) . .
C14 C20 C42 118(2) . .
C14 C20 C12 119(2) . .
C42 C20 C12 108.4(12) . .
C77 C21 C58 126(2) . .
C77 C21 C35 122(3) . .
C58 C21 C35 108.1(13) . .
C47 C22 C1 106.1(12) . .
C47 C22 C88 128.1(18) . .
C1 C22 C88 120.9(18) . .
C60 C23 C43 124(3) . .
C60 C23 C76 112(3) . .
C43 C23 C76 108.3(12) . .
C43 C24 C58 114(2) . .
C43 C24 C83 110.4(12) . .
C58 C24 C83 119(2) . .
C32 C25 C14 120(2) . .
C32 C25 C15 110.8(12) . .
C14 C25 C15 118.0(19) . .
C11 C26 C60 122(2) . .
C11 C26 C49 106.7(14) . .
C60 C26 C49 126(2) . .
C3 C27 C87 111.6(19) . .
C3 C27 C85 127(2) . .
C87 C27 C85 119(2) . .
C8 C28 C61 115.9(17) . .
C8 C28 C53 113(2) . .
C61 C28 C53 113.1(13) . .
C39 C29 C11 105.0(13) . .
C39 C29 C18 122(2) . .
C11 C29 C18 120.1(19) . .
C17 C30 C54 112.6(13) . .
C17 C30 C33 114(2) . .
C54 C30 C33 123(2) . .
C19 C31 C41 113(2) . .
C19 C31 C17 122(2) . .
C41 C31 C17 120(2) . .
C25 C32 C33 106.4(12) . .
C25 C32 C19 125(2) . .
C33 C32 C19 116(2) . .
C30 C33 C56 111(2) . .
C30 C33 C32 129(2) . .
C56 C33 C32 106.9(12) . .
C54 C34 C51 121(2) . .
C54 C34 C2 125(2) . .
C51 C34 C2 106.4(12) . .
C8 C35 C21 105.9(13) . .
C8 C35 C5 128(3) . .
C21 C35 C5 117(3) . .
C15 C36 C4 116.7(19) . .
C15 C36 C38 118.4(17) . .
C4 C36 C38 119.2(19) . .
C14 C37 C68 130(2) . .
C14 C37 C4 105.3(19) . .
C68 C37 C4 109.1(12) . .
C85 C38 C52 108(2) . .
C85 C38 C36 130(2) . .
C52 C38 C36 116(2) . .
C29 C39 C49 111.4(13) . .
C29 C39 C16 125(2) . .
C49 C39 C16 117(2) . .
C80 C40 C3 130.3(18) . .
C80 C40 C61 118.6(17) . .
C3 C40 C61 109.0(12) . .
C65 C41 C31 122(3) . .
C65 C41 C1 117(2) . .
C31 C41 C1 112(2) . .
C19 C42 C20 128(2) . .
C19 C42 C84 116(2) . .
C20 C42 C84 108.8(12) . .
C24 C43 C23 105.2(13) . .
C24 C43 C44 130(2) . .
C23 C43 C44 123(2) . .
C49 C44 C45 121(2) . .
C49 C44 C43 112(2) . .
C45 C44 C43 112(2) . .
C57 C45 C44 116(2) . .
C57 C45 C62 115.8(18) . .
C44 C45 C62 117(2) . .
C59 C46 C70 115(2) . .
C59 C46 C1 124(2) . .
C70 C46 C1 110.4(13) . .
C11 C47 C22 118(2) . .
C11 C47 C70 123.2(18) . .
C22 C47 C70 111.4(12) . .
C50 C48 C55 121(2) . .
C50 C48 C79 120(2) . .
C55 C48 C79 111(2) . .
C39 C49 C26 104.4(12) . .
C39 C49 C44 123(2) . .
C26 C49 C44 120(2) . .
C54 C50 C59 105.4(13) . .
C54 C50 C48 123(2) . .
C59 C50 C48 122(2) . .
C55 C51 C73 134(3) . .
C55 C51 C34 115(3) . .
C73 C51 C34 105.8(12) . .
C38 C52 C73 136(2) . .
C38 C52 C2 121(2) . .
C73 C52 C2 102.4(12) . .
C28 C53 C3 100.6(12) . .
C28 C53 C9 129(2) . .
C3 C53 C9 128(2) . .
C50 C54 C30 106.1(13) . .
C50 C54 C34 120(2) . .
C30 C54 C34 121(2) . .
C51 C55 C48 119(3) . .
C51 C55 C81 101(2) . .
C48 C55 C81 131(2) . .
C2 C56 C33 136(2) . .
C2 C56 C15 113(2) . .
C33 C56 C15 110.3(12) . .
C58 C57 C8 104.5(12) . .
C58 C57 C45 129(3) . .
C8 C57 C45 121(2) . .
C21 C58 C57 109.9(13) . .
C21 C58 C24 117(2) . .
C57 C58 C24 117(3) . .
C17 C59 C50 113.0(14) . .
C17 C59 C46 114(3) . .
C50 C59 C46 123(3) . .
C23 C60 C26 112(3) . .
C23 C60 C88 124(3) . .
C26 C60 C88 123(3) . .
C62 C61 C28 121.6(18) . .
C62 C61 C40 121.3(19) . .
C28 C61 C40 102.7(12) . .
C61 C62 C16 117.0(18) . .
C61 C62 C45 119.9(18) . .
C16 C62 C45 121(2) . .
C86 C63 C84 116(2) . .
C86 C63 C12 120(2) . .
C84 C63 C12 111.0(13) . .
C13 C64 C77 115(2) . .
C13 C64 C83 111(2) . .
C77 C64 C83 123(2) . .
C13 C64 C6 42.7(12) . .
C77 C64 C6 72.9(16) . .
C83 C64 C6 146(2) . .
C66 C65 C41 124(2) . .
C66 C65 C84 113(2) . .
C41 C65 C84 120(2) . .
C88 C66 C65 117(2) . .
C88 C66 C82 114(2) . .
C65 C66 C82 124(2) . .
C9 C67 C85 114(2) . .
C9 C67 C10 123(2) . .
C85 C67 C10 121.5(19) . .
C72 C68 C37 128(2) . .
C72 C68 C78 117(2) . .
C37 C68 C78 106.9(13) . .
C78 C69 C74 111(2) . .
C78 C69 C5 129(3) . .
C74 C69 C5 117(3) . .
C79 C70 C46 126(2) . .
C79 C70 C47 123.5(18) . .
C46 C70 C47 103.6(12) . .
C18 C71 C81 130(2) . .
C18 C71 C7 124(2) . .
C81 C71 C7 103.1(12) . .
C68 C72 C6 119(3) . .
C68 C72 C12 99(2) . .
C6 C72 C12 129(3) . .
C87 C73 C52 106(2) . .
C87 C73 C51 123(2) . .
C52 C73 C51 108.9(14) . .
C6 C74 C77 98(2) . .
C6 C74 C69 128(3) . .
C77 C74 C69 121(3) . .
C87 C75 C80 119.6(19) . .
C87 C75 C81 133.0(19) . .
C80 C75 C81 100.6(11) . .
C82 C76 C83 119(2) . .
C82 C76 C23 127(3) . .
C83 C76 C23 107.1(13) . .
C21 C77 C74 121(3) . .
C21 C77 C64 114(2) . .
C74 C77 C64 107(2) . .
C69 C78 C68 126(2) . .
C69 C78 C10 115(2) . .
C68 C78 C10 108.3(13) . .
C70 C79 C18 113(2) . .
C70 C79 C48 114(2) . .
C18 C79 C48 126(3) . .
C40 C80 C75 109(2) . .
C40 C80 C7 120(2) . .
C75 C80 C7 111.0(14) . .
C76 C82 C66 120(3) . .
C76 C82 C86 116.8(19) . .
C66 C82 C86 119(2) . .
C76 C83 C24 107.3(13) . .
C76 C83 C64 128(2) . .
C24 C83 C64 118(2) . .
C65 C84 C63 128(2) . .
C65 C84 C42 119(2) . .
C63 C84 C42 105.5(12) . .
C67 C85 C38 110(2) . .
C67 C85 C27 121(2) . .
C38 C85 C27 123(2) . .
C27 C87 C73 127(2) . .
C27 C87 C75 127.2(19) . .
C73 C87 C75 102(2) . .
Eu4 Eu1 Eu6 116.2(9) . .
Eu4 Eu1 Eu5 133.7(6) . .
Eu6 Eu1 Eu5 28.4(5) . .
Eu4 Eu1 Eu3 117.0(6) . .
Eu6 Eu1 Eu3 21.6(4) . .
Eu5 Eu1 Eu3 16.9(2) . .
Eu4 Eu1 Eu2 118.7(6) . .
Eu6 Eu1 Eu2 33.7(4) . .
Eu5 Eu1 Eu2 17.11(16) . .
Eu3 Eu1 Eu2 12.4(3) . .
Eu1 Eu4 Eu6 38.3(7) . .
Eu1 Eu4 Eu5 31.8(5) . .
Eu6 Eu4 Eu5 17.0(3) . .
Eu1 Eu4 Eu3 45.3(5) . .
Eu6 Eu4 Eu3 17.5(3) . .
Eu5 Eu4 Eu3 13.66(17) . .
Eu1 Eu4 Eu2 47.5(5) . .
Eu6 Eu4 Eu2 27.2(2) . .
Eu5 Eu4 Eu2 17.05(14) . .
Eu3 Eu4 Eu2 10.3(2) . .
Eu5 Eu3 Eu2 97.7(13) . .
Eu5 Eu3 Eu6 67.8(12) . .
Eu2 Eu3 Eu6 162.5(15) . .
Eu5 Eu3 Eu1 61.9(9) . .
Eu2 Eu3 Eu1 136.5(9) . .
Eu6 Eu3 Eu1 28.2(6) . .
Eu3 Eu3 Eu1 120.8(3) 6_565 .
Eu5 Eu3 Eu1 112.8(5) 6_565 .
Eu5 Eu3 Eu4 79.5(9) . .
Eu2 Eu3 Eu4 137.0(8) . .
Eu6 Eu3 Eu4 33.8(6) . .
Eu3 Eu3 Eu4 114.3(2) 6_565 .
Eu5 Eu3 Eu4 112.2(4) 6_565 .
Eu1 Eu3 Eu4 17.8(2) . .
Eu6 Eu3 Eu4 101.8(4) 6_565 .
Eu5 Eu3 C86 140.3(12) . .
Eu2 Eu3 C86 67.8(9) . .
Eu6 Eu3 C86 129.6(10) . .
Eu3 Eu3 C86 73.7(2) 6_565 .
Eu5 Eu3 C86 87.6(4) 6_565 .
Eu1 Eu3 C86 151.6(6) . .
Eu6 Eu3 C86 83.6(4) 6_565 .
Eu4 Eu3 C86 136.7(6) . .
C86 Eu3 Eu1 104.6(3) . 6_565
C86 Eu3 Eu4 104.1(4) . 6_565
Eu3 Eu2 Eu3 126.7(14) 6_565 .
Eu3 Eu2 Eu5 136.3(8) 6_565 .
Eu3 Eu2 Eu5 32.9(6) . .
Eu3 Eu2 Eu6 125.7(8) 6_565 .
Eu3 Eu2 Eu6 9.4(8) . .
Eu5 Eu2 Eu6 25.5(5) . .
Eu5 Eu2 Eu6 129.3(5) 6_565 .
Eu6 Eu2 Eu6 122.9(6) 6_565 .
Eu3 Eu2 C86 93.9(9) 6_565 .
Eu3 Eu2 C86 93.9(9) . .
Eu5 Eu2 C86 118.8(4) . .
Eu5 Eu2 C86 118.8(4) 6_565 .
Eu6 Eu2 C86 103.3(5) 6_565 .
Eu6 Eu2 C86 103.3(5) . .
C86 Eu2 Eu1 123.3(4) . 6_565
Eu3 Eu2 Eu1 109.2(7) 6_565 .
Eu3 Eu2 Eu1 31.2(7) . .
Eu5 Eu2 Eu1 29.3(3) . .
Eu5 Eu2 Eu1 106.6(4) 6_565 .
Eu6 Eu2 Eu1 104.0(4) 6_565 .
Eu6 Eu2 Eu1 22.8(3) . .
C86 Eu2 Eu1 123.3(4) . .
Eu1 Eu2 Eu1 83.0(3) 6_565 .
C86 Eu2 Eu4 116.3(5) . 6_565
Eu3 Eu2 Eu4 99.2(7) 6_565 .
Eu3 Eu2 Eu4 32.7(6) . .
Eu5 Eu2 Eu4 42.0(3) . .
Eu5 Eu2 Eu4 103.7(4) 6_565 .
Eu6 Eu2 Eu4 95.6(4) 6_565 .
Eu6 Eu2 Eu4 27.5(3) . .
C86 Eu2 Eu4 116.3(5) . .
Eu1 Eu2 Eu4 76.78(19) 6_565 .
Eu1 Eu2 Eu4 13.78(15) . .
Eu4 Eu2 Eu4 68.2(3) 6_565 .
Eu3 Eu5 Eu6 75.6(11) . .
Eu3 Eu5 Eu2 49.3(10) . .
Eu6 Eu5 Eu2 124.1(10) . .
Eu3 Eu5 Eu1 101.2(9) . .
Eu6 Eu5 Eu1 39.7(7) . .
Eu2 Eu5 Eu1 133.6(4) . .
Eu3 Eu5 Eu1 116.4(4) 6_565 .
Eu3 Eu5 Eu4 86.9(9) . .
Eu6 Eu5 Eu4 34.7(6) . .
Eu2 Eu5 Eu4 120.9(4) . .
Eu3 Eu5 Eu4 105.1(4) 6_565 .
Eu1 Eu5 Eu4 14.6(2) . .
Eu5 Eu5 Eu4 109.59(17) 6_565 .
Eu5 Eu6 Eu3 36.6(5) . .
Eu5 Eu6 Eu1 111.9(11) . .
Eu3 Eu6 Eu1 130.2(9) . .
Eu5 Eu6 Eu2 30.4(5) . .
Eu3 Eu6 Eu2 8.1(7) . .
Eu1 Eu6 Eu2 123.5(6) . .
Eu5 Eu6 Eu4 128.3(8) . .
Eu3 Eu6 Eu4 128.7(9) . .
Eu1 Eu6 Eu4 25.5(3) . .
Eu2 Eu6 Eu4 125.4(5) . .
C2S C1S C6S 120.0 . .
C2S C1S H1S 120.0 . .
C6S C1S H1S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C13S C10S C11S 118(3) . .
C13S C10S H10S 121.1 . .
C11S C10S H10S 121.2 . .
C10S C11S C12S 121(3) . .
C10S C11S H11S 119.5 . .
C12S C11S H11S 119.4 . .
C11S C12S H12S 121.5 . .
C11S C12S H12S 121.5 6_575 .
C10S C13S H13Z 117.4 . .
C10S C13S H13Z 117.4 6_575 .
C18S C18S C19S 118.3(9) 6_575 .
C18S C18S H18S 120.8 6_575 .
C19S C18S H18S 120.8 . .
C18S C19S C20S 121.5(14) . .
C18S C19S H19S 119.2 . .
C20S C19S H19S 119.2 . .
C20S C20S C19S 119.2(9) 6_575 .
C20S C20S H20S 120.4 6_575 .
C19S C20S H20S 120.4 . .
C14S C17S H17S 123.0 . .
C14S C17S H17S 123.0 6_575 .
C17S C14S C15S 119.8(17) . .
C17S C14S H14S 120.1 . .
C15S C14S H14S 120.1 . .
C16S C15S C14S 131(2) . .
C16S C15S H15S 114.6 . .
C14S C15S H15S 114.6 . .
C15S C16S C15S 102(3) 6_575 .
C15S C16S H16S 128.9 6_575 .
C15S C16S H16S 128.9 . .
C9S C7S C8S 120(3) 5_776 .
C9S C7S H7S 119.8 5_776 .
C8S C7S H7S 119.9 . .
C7S C8S C9S 114.6(16) . .
C7S C8S H8S 122.7 . .
C9S C8S H8S 122.7 . .
C7S C9S C8S 125(3) 5_776 .
C7S C9S H9S 117.5 5_776 .
C8S C9S H9S 117.4 . .
C9A C104 H10D 109.5 . .
C9A C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C9A C104 H10F 109.5 . .
H10D C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
C116 C105 N4 126.6(4) . .
C5A C105 N1A 133.3(10) . .
C116 C105 C99 125.4(4) . .
N4 C105 C99 108.1(4) . .
C5A C105 C2A 125.9(13) . .
N1A C105 C2A 100.8(10) . .
N4 C106 C107 126.2(4) . .
C5A C106 N2A 124.6(9) . .
N4 C106 C102 110.9(4) . .
C107 C106 C102 122.8(4) . .
C5A C106 C6A 125.7(11) . .
N2A C106 C6A 108.8(9) . .
C107 C108 N2 128.4(4) . .
C107 C108 C109 122.0(4) . .
N2 C108 C109 109.5(4) . .
C11A C108 C7A 130.1(9) . .
C11A C108 N2A 126.9(10) . .
C7A C108 N2A 99.5(8) . .
C10A C112 N1A 134.1(11) . .
C116 C112 N3 124.9(4) . .
C116 C112 C113 125.6(4) . .
N3 C112 C113 109.4(4) . .
C10A C112 C1A 121.6(10) . .
N1A C112 C1A 104.2(10) . .
N2A Ni2 N2A 93.9(8) 6_565 .
N2A Ni2 N4 42.3(4) 6_565 6_565
N2A Ni2 N4 136.2(4) . 6_565
N3 Ni2 N4 90.72(12) . 6_565
N3 Ni2 N4 90.72(12) . .
N4 Ni2 N4 178.1(2) 6_565 .
N3 Ni2 N2 179.9(2) . .
N4 Ni2 N2 89.28(12) 6_565 .
N4 Ni2 N2 89.28(12) . .
N2A Ni2 N1A 174.5(5) 6_565 .
N2A Ni2 N1A 88.4(6) . .
N1A Ni2 N1A 88.8(8) 6_565 .
N1 C89 C98 126.1(10) . .
N1 C89 C90 112.2(8) . .
C98 C89 C90 121.7(12) . .
C93 C90 C89 105.2(10) . .
C93 C90 C91 129.7(8) . .
C89 C90 C91 125.2(9) . .
C90 C91 C92 112.5(7) . .
C90 C91 H91A 109.1 . .
C92 C91 H91A 109.1 . .
C90 C91 H91B 109.1 . .
C92 C91 H91B 109.1 . .
H91A C91 H91B 107.8 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C90 C93 C96 106.2(7) . .
C90 C93 C94 128.6(10) . .
C96 C93 C94 125.1(9) . .
C93 C94 C95 111.5(7) . .
C93 C94 H94A 109.3 . .
C95 C94 H94A 109.3 . .
C93 C94 H94B 109.3 . .
C95 C94 H94B 109.3 . .
H94A C94 H94B 108.0 . .
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 . .
C97 C96 N1 124.3(10) . .
C97 C96 C93 123.5(7) . .
N1 C96 C93 112.2(9) . .
C96 C97 H97 117.5 . .
C96 C97 H97 117.5 6_565 .
C89 C98 H98 118.9 . .
C89 C98 H98 118.9 2_655 .
C89 N1 C96 104.0(8) . .
C89 N1 Ni1 127.7(5) . .
C96 N1 Ni1 128.2(8) . .
N1 Ni1 N1 89.9(5) 6_565 .
N1 Ni1 N1 90.1(5) 2_655 .
N1 Ni1 N1 180.0 5_665 .
C2A C1A C3A 130(2) . .
C2A C1A C112 108.6(13) . .
C3A C1A C112 121.5(18) . .
C1A C2A C4A 130.4(17) . .
C1A C2A C105 110.0(17) . .
C4A C2A C105 119.5(16) . .
C1A C3A C14A 109.0(19) . .
C1A C3A H3AA 109.9 . .
C14A C3A H3AA 109.9 . .
C1A C3A H3AB 109.9 . .
C14A C3A H3AB 109.9 . .
H3AA C3A H3AB 108.3 . .
C3A C14A H14A 109.5 . .
C3A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C3A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C4A C13A H13A 109.5 . .
C4A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C4A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C2A C4A C13A 110(2) . .
C2A C4A H4AA 109.7 . .
C13A C4A H4AA 109.7 . .
C2A C4A H4AB 109.7 . .
C13A C4A H4AB 109.7 . .
H4AA C4A H4AB 108.2 . .
C105 C5A C106 123.5(16) . .
C105 C5A H5A 118.2 . .
C106 C5A H5A 118.2 . .
C7A C6A C106 106.8(15) . .
C7A C6A C9A 130.4(17) . .
C106 C6A C9A 122.5(14) . .
C6A C7A C108 114.3(13) . .
C6A C7A C8A 127.9(18) . .
C108 C7A C8A 117.8(14) . .
C12A C8A C7A 113.9(19) . .
C12A C8A H8AA 108.7 . .
C7A C8A H8AA 108.8 . .
C12A C8A H8AB 108.8 . .
C7A C8A H8AB 108.8 . .
H8AA C8A H8AB 107.7 . .
C6A C9A C104 113.0(16) . .
C6A C9A H9AA 109.0 . .
C104 C9A H9AA 109.0 . .
C6A C9A H9AB 109.0 . .
C104 C9A H9AB 109.0 . .
H9AA C9A H9AB 107.8 . .
C112 C10A C112 116.9(16) . 6_565
C112 C10A H10Z 121.5 . .
C112 C10A H10Z 121.5 6_565 .
C8A C12A H12A 109.5 . .
C8A C12A H12B 109.4 . .
H12A C12A H12B 109.5 . .
C8A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C108 C11A C108 125.4(15) 6_565 .
C108 C11A H11Z 117.3 6_565 .
C108 C11A H11Z 117.3 . .
C112 N1A C105 116.3(10) . .
C112 N1A Ni2 122.9(10) . .
C105 N1A Ni2 120.8(7) . .
C106 N2A C108 109.2(8) . .
C106 N2A Ni2 128.8(7) . .
C108 N2A Ni2 121.1(9) . .
C102 C99 C105 108.1(4) . .
C102 C99 C100 128.4(5) . .
C105 C99 C100 123.5(5) . .
C99 C100 C101 113.4(7) . .
C99 C100 H10G 108.9 . .
C101 C100 H10G 108.9 . .
C99 C100 H10H 108.9 . .
C101 C100 H10H 108.9 . .
H10G C100 H10H 107.7 . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C99 C102 C106 106.4(4) . .
C99 C102 C103 128.5(5) . .
C106 C102 C103 125.0(5) . .
C102 C103 C104 112.7(5) . .
C102 C103 H10I 109.1 . .
C104 C103 H10I 109.1 . .
C102 C103 H10J 109.1 . .
C104 C103 H10J 109.1 . .
H10I C103 H10J 107.8 . .
C108 C107 C106 121.7(5) . .
C108 C107 H107 119.1 . .
C106 C107 H107 119.1 . .
C109 C109 C108 106.5(3) 6_565 .
C109 C109 C110 128.9(3) 6_565 .
C108 C109 C110 124.5(5) . .
C109 C110 C111 113.2(7) . .
C109 C110 H11D 108.9 . .
C111 C110 H11D 108.9 . .
C109 C110 H11E 108.9 . .
C111 C110 H11E 108.9 . .
H11D C110 H11E 107.8 . .
C110 C111 H11F 109.5 . .
C110 C111 H11G 109.5 . .
H11F C111 H11G 109.5 . .
C110 C111 H11H 109.5 . .
H11F C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
C113 C113 C112 107.7(3) 6_565 .
C113 C113 C114 128.8(3) 6_565 .
C112 C113 C114 123.4(5) . .
C113 C114 C115 112.7(7) . .
C113 C114 H11I 109.0 . .
C115 C114 H11I 109.0 . .
C113 C114 H11J 109.0 . .
C115 C114 H11J 109.0 . .
H11I C114 H11J 107.8 . .
C114 C115 H11A 109.5 . .
C114 C115 H11B 109.5 . .
H11A C115 H11B 109.5 . .
C114 C115 H11C 109.5 . .
H11A C115 H11C 109.5 . .
H11B C115 H11C 109.5 . .
C105 C116 C112 125.3(5) . .
C105 C116 H116 117.3 . .
C112 C116 H116 117.3 . .
C108 N2 C108 107.8(5) 6_565 .
C108 N2 Ni2 126.0(3) 6_565 .
C108 N2 Ni2 126.0(3) . .
C112 N3 C112 105.7(5) 6_565 .
C112 N3 Ni2 127.1(3) 6_565 .
C112 N3 Ni2 127.1(3) . .
C106 N4 C105 106.6(4) . .
C106 N4 Ni2 128.0(3) . .
C105 N4 Ni2 125.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C81 C71 1.439(16) .
C81 C75 1.454(16) .
C81 C55 1.49(3) .
C86 C13 1.43(3) .
C86 C63 1.44(3) .
C86 C82 1.48(3) .
C86 Eu2 2.650(19) .
C86 Eu3 2.856(19) 6_565
C86 Eu3 2.856(19) .
C88 C66 1.35(3) .
C88 C60 1.47(3) .
C88 C22 1.48(3) .
C1 C22 1.409(17) .
C1 C46 1.415(17) .
C1 C41 1.46(4) .
C2 C56 1.412(15) .
C2 C52 1.484(19) .
C2 C34 1.498(18) .
C3 C27 1.40(2) .
C3 C40 1.423(14) .
C3 C53 1.443(17) .
C4 C10 1.436(16) .
C4 C37 1.447(18) .
C4 C36 1.452(17) .
C5 C9 1.41(4) .
C5 C35 1.422(15) .
C5 C69 1.433(15) .
C6 C13 1.354(18) .
C6 C74 1.372(19) .
C6 C72 1.428(14) .
C6 C64 1.99(4) .
C7 C16 1.43(2) .
C7 C80 1.457(14) .
C7 C71 1.469(18) .
C8 C28 1.392(19) .
C8 C35 1.395(18) .
C8 C57 1.402(14) .
C9 C67 1.38(3) .
C9 C53 1.447(15) .
C10 C78 1.453(19) .
C10 C67 1.456(17) .
C11 C47 1.374(18) .
C11 C26 1.418(19) .
C11 C29 1.421(14) .
C12 C72 1.434(15) .
C12 C63 1.463(19) .
C12 C20 1.479(19) .
C13 C64 1.373(18) .
C14 C37 1.404(17) .
C14 C20 1.420(15) .
C14 C25 1.422(14) .
C15 C25 1.431(17) .
C15 C56 1.432(17) .
C15 C36 1.45(3) .
C16 C39 1.463(18) .
C16 C62 1.48(2) .
C17 C59 1.324(18) .
C17 C30 1.326(18) .
C17 C31 1.455(15) .
C18 C71 1.42(3) .
C18 C29 1.435(19) .
C18 C79 1.44(2) .
C19 C42 1.37(3) .
C19 C31 1.441(15) .
C19 C32 1.459(18) .
C20 C42 1.456(19) .
C21 C77 1.363(18) .
C21 C58 1.386(18) .
C21 C35 1.402(18) .
C22 C47 1.396(17) .
C23 C60 1.33(4) .
C23 C43 1.430(19) .
C23 C76 1.45(2) .
C24 C43 1.413(19) .
C24 C58 1.415(15) .
C24 C83 1.418(19) .
C25 C32 1.419(17) .
C26 C60 1.42(4) .
C26 C49 1.442(18) .
C27 C87 1.405(19) .
C27 C85 1.473(14) .
C28 C61 1.426(14) .
C28 C53 1.434(17) .
C29 C39 1.399(18) .
C30 C54 1.332(18) .
C30 C33 1.409(15) .
C31 C41 1.450(15) .
C32 C33 1.431(17) .
C33 C56 1.421(17) .
C34 C54 1.421(15) .
C34 C51 1.478(19) .
C36 C38 1.452(14) .
C37 C68 1.436(19) .
C38 C85 1.432(15) .
C38 C52 1.439(14) .
C39 C49 1.435(19) .
C40 C80 1.40(2) .
C40 C61 1.435(14) .
C41 C65 1.445(15) .
C42 C84 1.481(19) .
C43 C44 1.456(15) .
C44 C49 1.445(15) .
C44 C45 1.453(15) .
C45 C57 1.42(2) .
C45 C62 1.48(2) .
C46 C59 1.406(17) .
C46 C70 1.406(18) .
C47 C70 1.415(14) .
C48 C50 1.37(3) .
C48 C55 1.457(18) .
C48 C79 1.459(18) .
C50 C54 1.330(18) .
C50 C59 1.336(18) .
C51 C55 1.444(15) .
C51 C73 1.477(19) .
C52 C73 1.473(19) .
C57 C58 1.398(18) .
C61 C62 1.421(19) .
C63 C84 1.450(19) .
C64 C77 1.392(18) .
C64 C83 1.419(15) .
C65 C66 1.431(15) .
C65 C84 1.448(15) .
C66 C82 1.474(14) .
C67 C85 1.422(14) .
C68 C72 1.425(15) .
C68 C78 1.45(2) .
C69 C78 1.34(4) .
C69 C74 1.417(15) .
C70 C79 1.40(2) .
C73 C87 1.426(15) .
C74 C77 1.372(18) .
C75 C87 1.437(18) .
C75 C80 1.453(14) .
C76 C82 1.34(4) .
C76 C83 1.409(18) .
Eu1 Eu4 0.934(9) .
Eu1 Eu6 1.342(12) .
Eu1 Eu5 1.951(8) .
Eu1 Eu3 2.171(12) .
Eu1 Eu2 2.890(8) .
Eu1 Eu3 3.297(11) 6_565
Eu1 Eu5 3.417(7) 6_565
Eu1 Eu1 3.829(8) 6_565
Eu1 Eu6 3.840(9) 6_565
Eu1 Eu4 3.953(5) 6_565
Eu4 Eu6 1.944(13) .
Eu4 Eu5 2.682(8) .
Eu4 Eu3 2.724(12) .
Eu4 Eu2 3.437(8) .
Eu4 Eu3 3.690(10) 6_565
Eu4 Eu4 3.852(10) 6_565
Eu4 Eu5 3.887(6) 6_565
Eu4 Eu6 4.099(9) 6_565
Eu3 Eu5 0.644(8) .
Eu3 Eu2 0.899(9) .
Eu3 Eu6 1.047(11) .
Eu3 Eu3 1.607(19) 6_565
Eu3 Eu5 1.928(10) 6_565
Eu3 Eu6 2.555(14) 6_565
Eu2 Eu5 1.175(5) .
Eu2 Eu5 1.175(5) 6_565
Eu2 Eu6 1.924(9) 6_565
Eu2 Eu6 1.924(9) .
Eu5 Eu6 1.001(9) .
Eu5 Eu5 2.054(7) 6_565
Eu5 Eu6 2.819(9) 6_565
Eu6 Eu6 3.380(16) 6_565
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S H1S 0.9500 .
C2S C3S 1.3900 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C10S C13S 1.34(3) .
C10S C11S 1.34(4) .
C10S H10S 0.9500 .
C11S C12S 1.40(3) .
C11S H11S 0.9500 .
C12S H12S 0.9500 .
C13S H13Z 0.9500 .
C18S C18S 1.34(3) 6_575
C18S C19S 1.388(10) .
C18S H18S 0.9500 .
C19S C20S 1.389(10) .
C19S H19S 0.9500 .
C20S C20S 1.30(3) 6_575
C20S H20S 0.9500 .
C17S C14S 1.387(16) .
C17S C14S 1.387(16) 6_575
C17S H17S 0.9500 .
C14S C15S 1.411(16) .
C14S H14S 0.9500 .
C15S C16S 1.404(17) .
C15S H15S 0.9500 .
C16S H16S 0.9500 .
C7S C9S 1.30(5) 5_776
C7S C8S 1.399(10) .
C7S H7S 0.9500 .
C8S C9S 1.403(11) .
C8S H8S 0.9500 .
C9S H9S 0.9500 .
C104 C9A 1.53(3) .
C104 C103 1.565(8) .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C105 C5A 1.206(16) .
C105 C116 1.324(7) .
C105 N4 1.408(6) .
C105 N1A 1.419(17) .
C105 C99 1.467(6) .
C105 C2A 1.614(17) .
C106 C5A 1.323(17) .
C106 N4 1.372(6) .
C106 C107 1.383(7) .
C106 N2A 1.402(15) .
C106 C102 1.453(6) .
C106 C6A 1.476(19) .
C108 C11A 1.250(9) .
C108 C107 1.348(7) .
C108 N2 1.375(5) .
C108 C109 1.486(7) .
C108 C7A 1.515(18) .
C108 N2A 1.524(12) .
C112 C10A 1.306(11) .
C112 C116 1.354(7) .
C112 N1A 1.383(12) .
C112 N3 1.397(5) .
C112 C113 1.446(7) .
C112 C1A 1.58(2) .
Ni2 N2A 1.930(13) 6_565
Ni2 N2A 1.930(13) .
Ni2 N3 1.952(6) .
Ni2 N4 1.967(4) 6_565
Ni2 N4 1.967(4) .
Ni2 N2 1.993(6) .
Ni2 N1A 2.025(14) 6_565
Ni2 N1A 2.025(14) .
C89 N1 1.354(12) .
C89 C98 1.391(11) .
C89 C90 1.464(12) .
C90 C93 1.372(13) .
C90 C91 1.498(16) .
C91 C92 1.522(18) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C96 1.433(14) .
C93 C94 1.499(11) .
C94 C95 1.547(14) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.375(10) .
C96 N1 1.382(9) .
C97 H97 0.9500 .
C98 H98 0.9500 .
N1 Ni1 1.960(7) .
C1A C2A 1.32(3) .
C1A C3A 1.53(2) .
C2A C4A 1.46(3) .
C3A C14A 1.57(4) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C13A C4A 1.60(6) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A H5A 0.9500 .
C6A C7A 1.33(2) .
C6A C9A 1.48(3) .
C7A C8A 1.53(2) .
C8A C12A 1.50(4) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A H10Z 0.9500 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C11A H11Z 0.9500 .
C99 C102 1.363(8) .
C99 C100 1.493(8) .
C100 C101 1.529(14) .
C100 H10G 0.9900 .
C100 H10H 0.9900 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C103 1.508(8) .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C107 H107 0.9500 .
C109 C109 1.377(10) 6_565
C109 C110 1.497(7) .
C110 C111 1.529(12) .
C110 H11D 0.9900 .
C110 H11E 0.9900 .
C111 H11F 0.9800 .
C111 H11G 0.9800 .
C111 H11H 0.9800 .
C113 C113 1.348(11) 6_565
C113 C114 1.509(8) .
C114 C115 1.526(16) .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C115 H11A 0.9800 .
C115 H11B 0.9800 .
C115 H11C 0.9800 .
C116 H116 0.9500 .
