#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:50:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178965 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/94/4119491.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_4119491
loop_
_publ_author_name
'Wei Xu'
'Lai Feng'
'Matteo Calvaresi'
'Jia Liu'
'Yang Liu'
'Ben Niu'
'Zujin Shi'
'Yongfu Lian'
'Francesco Zerbetto'
_publ_section_title
;
 An Experimentally Observed Trimetallofullerene Sm3@Ih-C80: Encapsulation
 of Three Metal Atoms in a Cage without a Nonmetallic Mediator
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4187
_journal_page_last               4190
_journal_paper_doi               10.1021/ja400490u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C80 Sm3, C36 H44 N4 Ni, 0.80(C6 H6), 0.20(C H Cl3)'
_chemical_formula_sum            'C121.32 H49.33 Cl0.41 N4 Ni Sm3'
_chemical_formula_weight         2086.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.260(2)
_cell_length_b                   15.1746(14)
_cell_length_c                   19.7048(18)
_cell_measurement_temperature    90(2)
_cell_volume                     7523.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48633
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.6934
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             4105
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     1729
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1185P)²+54.5125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                9246
_reflns_number_total             10803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400490u_si_002.cif
_cod_data_source_block           sm3i-2p
_cod_original_cell_volume        7523.7(12)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4119491
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.01895(2) 0.0000 0.41798(3) 0.01896(16) Uani 1 2 d S . .
N1 N 0.02025(10) 0.12940(19) 0.41642(14) 0.0213(5) Uani 1 1 d . . .
N2 N -0.03600(15) 0.0000 0.3409(2) 0.0224(7) Uani 1 2 d S . .
N3 N 0.07657(15) 0.0000 0.4916(2) 0.0221(7) Uani 1 2 d S . .
C1P C 0.10227(12) 0.0715(2) 0.52183(17) 0.0231(6) Uani 1 1 d . . .
C2P C 0.09075(12) 0.1583(2) 0.50665(17) 0.0238(6) Uani 1 1 d . . .
H2P H 0.1105 0.2025 0.5320 0.029 Uiso 1 1 calc R . .
C3P C 0.05240(12) 0.1852(2) 0.45698(18) 0.0237(6) Uani 1 1 d . . .
C4P C 0.04257(13) 0.2765(2) 0.4394(2) 0.0271(7) Uani 1 1 d . . .
C5P C 0.00346(13) 0.2766(2) 0.3867(2) 0.0271(7) Uani 1 1 d . . .
C6P C -0.01007(13) 0.1850(2) 0.37344(18) 0.0245(6) Uani 1 1 d . . .
C7P C -0.04770(13) 0.1582(2) 0.32286(18) 0.0255(6) Uani 1 1 d . . .
H7P H -0.0674 0.2023 0.2975 0.031 Uiso 1 1 calc R . .
C8P C -0.05849(12) 0.0717(2) 0.30689(18) 0.0242(6) Uani 1 1 d . . .
C9P C -0.09444(13) 0.0450(2) 0.24903(19) 0.0286(7) Uani 1 1 d . . .
C10P C -0.12229(16) 0.1071(3) 0.1987(2) 0.0378(9) Uani 1 1 d . . .
H10A H -0.1384 0.1554 0.2236 0.045 Uiso 1 1 calc R . .
H10B H -0.1513 0.0753 0.1720 0.045 Uiso 1 1 calc R . .
C11P C -0.0848(2) 0.1466(3) 0.1498(2) 0.0453(10) Uani 1 1 d . . .
H11A H -0.1048 0.1597 0.1060 0.068 Uiso 1 1 calc R . .
H11B H -0.0565 0.1043 0.1427 0.068 Uiso 1 1 calc R . .
H11C H -0.0691 0.2010 0.1693 0.068 Uiso 1 1 calc R . .
C12P C -0.02022(16) 0.3533(2) 0.3469(2) 0.0369(9) Uani 1 1 d . . .
H12A H -0.0137 0.4077 0.3740 0.044 Uiso 1 1 calc R . .
H12B H -0.0592 0.3449 0.3393 0.044 Uiso 1 1 calc R . .
C13P C 0.0027(2) 0.3648(3) 0.2775(3) 0.0475(11) Uani 1 1 d . . .
H13A H -0.0144 0.4152 0.2535 0.071 Uiso 1 1 calc R . .
H13B H -0.0040 0.3113 0.2502 0.071 Uiso 1 1 calc R . .
H13C H 0.0411 0.3752 0.2848 0.071 Uiso 1 1 calc R . .
C14P C 0.07232(15) 0.3530(2) 0.4726(2) 0.0336(8) Uani 1 1 d . . .
H14A H 0.0764 0.3435 0.5225 0.040 Uiso 1 1 calc R . .
H14B H 0.0512 0.4073 0.4636 0.040 Uiso 1 1 calc R . .
C15P C 0.12750(17) 0.3662(3) 0.4471(3) 0.0427(10) Uani 1 1 d . . .
H15A H 0.1450 0.4167 0.4706 0.064 Uiso 1 1 calc R . .
H15B H 0.1237 0.3773 0.3979 0.064 Uiso 1 1 calc R . .
H15C H 0.1490 0.3131 0.4566 0.064 Uiso 1 1 calc R . .
C16P C 0.14503(12) 0.0447(2) 0.57133(17) 0.0251(6) Uani 1 1 d . . .
C17P C 0.18350(14) 0.1064(3) 0.60904(19) 0.0302(7) Uani 1 1 d . . .
H17A H 0.2000 0.0767 0.6504 0.036 Uiso 1 1 calc R . .
H17B H 0.1641 0.1588 0.6237 0.036 Uiso 1 1 calc R . .
C18P C 0.22743(16) 0.1364(4) 0.5646(2) 0.0431(10) Uani 1 1 d . . .
H18A H 0.2517 0.1766 0.5908 0.065 Uiso 1 1 calc R . .
H18B H 0.2113 0.1667 0.5240 0.065 Uiso 1 1 calc R . .
H18C H 0.2472 0.0848 0.5508 0.065 Uiso 1 1 calc R . .
Sm1 Sm 0.26591(9) 0.0000 0.14089(16) 0.0532(6) Uani 0.624(10) 2 d SPU A 1
Sm4 Sm 0.2483(6) 0.0000 0.1177(6) 0.077(2) Uani 0.174(10) 2 d SPU B 2
Sm5 Sm 0.22409(14) 0.0253(2) 0.28279(14) 0.0443(14) Uani 0.0722(13) 1 d PU . 3
Sm6 Sm 0.13665(14) 0.0356(6) 0.1620(2) 0.035(2) Uani 0.061(3) 1 d PU . 4
Sm7 Sm 0.1971(3) 0.0836(3) 0.2533(3) 0.050(2) Uani 0.065(2) 1 d PU . 5
Sm2 Sm 0.17025(5) 0.10438(11) 0.21208(16) 0.0556(6) Uani 0.3106(16) 1 d PU . 6
Sm3 Sm 0.1779 0.1132 0.2064 0.0829(10) Uani 0.3106(16) 1 d PU . 7
Sm9 Sm 0.1500(6) 0.0805(13) 0.1741(6) 0.051(3) Uiso 0.0294(17) 1 d PU . 8
Sm8 Sm 0.1646(4) 0.0843(7) 0.2260(4) 0.062(2) Uiso 0.071(3) 1 d PU . 9
Sm10 Sm 0.2649(4) 0.0426(9) 0.1468(5) 0.026(3) Uiso 0.0239(19) 1 d PU . 10
Sm11 Sm 0.1334(9) 0.0000 0.1488(17) 0.037(6) Uiso 0.021(4) 2 d SPU C 11
Sm13 Sm 0.2242(11) 0.0998(15) 0.2519(10) 0.056(5) Uiso 0.0166(15) 1 d PU . 12
Sm12 Sm 0.1737(11) 0.1043(17) 0.1443(13) 0.068(5) Uiso 0.0149(14) 1 d PU . 13
C01A C 0.2876(5) 0.1501(9) 0.3328(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C02A C 0.2458(5) 0.1225(8) 0.3721(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C03A C 0.2458(4) 0.0323(7) 0.3935(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C04A C 0.2847(4) -0.0309(6) 0.3758(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C05A C 0.3272(4) 0.0000 0.3385(5) 0.0432(5) Uani 0.680(4) 2 d SPD . 21
C06A C 0.3291(5) 0.0913(6) 0.3170(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C07A C 0.3530(5) 0.0969(7) 0.2530(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C08A C 0.3671(5) 0.0104(7) 0.2327(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C09A C 0.3519(5) -0.0487(7) 0.2860(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C10A C 0.3317(5) -0.1371(8) 0.2732(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C11A C 0.2920(5) -0.1744(8) 0.3106(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C12A C 0.3670(5) -0.0222(6) 0.1639(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C13A C 0.3486(5) -0.1123(8) 0.1531(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C14A C 0.3302(6) -0.1710(9) 0.2055(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C15A C 0.2029(4) -0.2172(10) 0.3129(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C16A C 0.2512(5) -0.2320(9) 0.2797(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C17A C 0.2480(4) -0.2576(10) 0.2096(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C18A C 0.2883(5) -0.2238(9) 0.1715(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C19A C 0.3189(5) -0.1332(8) 0.0895(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C20A C 0.2816(5) -0.2014(9) 0.1016(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C21A C 0.1913(4) 0.0000 0.3921(5) 0.0432(5) Uani 0.680(4) 2 d SPD . 21
C22A C 0.1093(5) 0.0687(7) 0.3331(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C23A C 0.0914(5) 0.1348(8) 0.2854(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C24A C 0.1742(4) -0.0869(7) 0.3767(8) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C25A C 0.3047(5) -0.0679(7) 0.0378(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C26A C 0.3206(5) 0.0213(6) 0.0470(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C27A C 0.3522(5) 0.0416(7) 0.1105(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C28A C 0.2300(4) -0.2101(9) 0.0693(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C29A C 0.1388(5) 0.1209(8) 0.0136(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C30A C 0.1927(5) 0.1481(9) 0.0144(8) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C31A C 0.2321(4) 0.0879(7) -0.0029(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C32A C 0.2168(3) 0.0000 -0.0175(5) 0.0432(5) Uani 0.680(4) 2 d SPD . 21
C33A C 0.1620(4) -0.0290(6) -0.0156(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C34A C 0.1231(4) 0.0316(6) 0.0009(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C35A C 0.2527(4) -0.0744(8) 0.0021(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C36A C 0.2175(5) -0.1464(8) 0.0176(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C37A C 0.1629(5) -0.1201(7) 0.0056(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C38A C 0.1511(4) -0.2289(9) 0.2772(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C39A C 0.3371(5) 0.1295(8) 0.1300(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C40A C 0.3362(6) 0.1549(9) 0.2004(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C41A C 0.2854(5) 0.0956(8) 0.0277(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C42A C 0.2964(5) 0.1615(8) 0.0812(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C43A C 0.2975(5) 0.2179(9) 0.2190(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C44A C 0.2572(5) 0.2512(11) 0.1683(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C45A C 0.2556(5) 0.2216(9) 0.0986(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C46A C 0.2029(5) 0.2166(9) 0.0648(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C47A C 0.2088(5) 0.2722(9) 0.2001(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C48A C 0.1579(5) 0.2628(11) 0.1654(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C49A C 0.1553(5) 0.2332(9) 0.0961(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C50A C 0.2728(5) 0.2166(9) 0.2823(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C51A C 0.1169(5) 0.1747(9) 0.0650(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C52A C 0.2190(5) 0.2489(10) 0.2724(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C53A C 0.1163(5) 0.2336(8) 0.2050(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C54A C 0.0776(6) 0.1744(9) 0.1716(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C55A C 0.0771(5) 0.1397(7) 0.1032(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C56A C 0.0576(5) 0.0524(7) 0.0869(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C57A C 0.0811(4) 0.0000 0.0359(5) 0.0432(5) Uani 0.680(4) 2 d SPD . 21
C58A C 0.0800(5) -0.0910(7) 0.0610(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C59A C 0.1213(5) -0.1485(9) 0.0431(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C60A C 0.1334(4) -0.2167(7) 0.0930(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C61A C 0.1879(4) -0.2465(8) 0.1044(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C62A C 0.1970(4) -0.2732(8) 0.1753(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C63A C 0.1478(4) -0.2592(8) 0.2074(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C64A C 0.1920(4) 0.1524(8) 0.3602(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C65A C 0.1774(4) 0.2177(9) 0.3100(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C66A C 0.1251(5) 0.2104(9) 0.2766(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C67A C 0.0615(5) 0.1125(7) 0.2221(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C68A C 0.1588(5) 0.0771(7) 0.3730(8) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C69A C 0.2684(5) -0.1209(7) 0.3610(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C70A C 0.0412(5) 0.0000 0.1422(5) 0.0432(5) Uani 0.680(4) 2 d SPD . 21
C71A C 0.0546(5) -0.0925(7) 0.1248(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C72A C 0.1083(4) -0.2243(7) 0.1561(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C73A C 0.0460(6) 0.0231(6) 0.2104(5) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C74A C 0.0701(6) -0.1588(9) 0.1745(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C75A C 0.0711(5) -0.1313(8) 0.2439(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C76A C 0.0604(5) -0.0416(7) 0.2598(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C77A C 0.0938(5) -0.0195(6) 0.3198(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C78A C 0.1229(6) -0.0968(8) 0.3417(8) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C79A C 0.1107(5) -0.1671(8) 0.2935(6) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C80A C 0.2137(5) -0.1485(8) 0.3628(7) 0.0432(5) Uani 0.340(2) 1 d PD . 21
C01F C 0.2349(6) 0.1472(13) 0.3674(13) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C02F C 0.2193(6) 0.0682(8) 0.3979(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C03F C 0.2580(5) 0.0000 0.3984(8) 0.0458(11) Uani 0.320(4) 2 d SPD . 22
C04F C 0.3083(5) 0.0000 0.3696(7) 0.0458(11) Uani 0.320(4) 2 d SPD . 22
C05F C 0.3220(8) 0.0808(8) 0.3426(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C06F C 0.2862(6) 0.1557(12) 0.3424(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C07F C 0.2929(7) 0.2063(13) 0.2820(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C08F C 0.3326(8) 0.1636(12) 0.2451(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C09F C 0.3505(8) 0.0850(9) 0.2822(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C10F C 0.3675(7) 0.0000 0.2519(7) 0.0458(11) Uani 0.320(4) 2 d SPD . 22
C11F C 0.3554(8) -0.0796(9) 0.2787(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C12F C 0.3326(9) 0.1621(14) 0.1730(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C13F C 0.3538(8) 0.0828(8) 0.1442(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C14F C 0.3691(9) 0.0000 0.1789(7) 0.0458(11) Uani 0.160(2) 2 d SPD . 22
C15F C 0.3026(7) -0.2040(13) 0.2680(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C16F C 0.3418(7) -0.1532(11) 0.2354(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C17F C 0.3416(10) -0.1497(13) 0.1624(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C18F C 0.3567(9) -0.0699(8) 0.1310(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C19F C 0.3317(7) 0.0626(10) 0.0757(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C20F C 0.3337(7) -0.0319(10) 0.0671(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C21F C 0.2290(6) -0.0838(8) 0.3887(11) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C22F C 0.1314(8) -0.1078(11) 0.3417(12) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C23F C 0.0881(7) -0.0618(10) 0.3046(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C24F C 0.2418(6) -0.1622(13) 0.3548(12) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C25F C 0.2883(7) 0.1114(11) 0.0414(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C26F C 0.2677(6) 0.1869(12) 0.0717(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C27F C 0.2916(6) 0.2142(13) 0.1374(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C28F C 0.2921(7) -0.0804(11) 0.0295(13) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C29F C 0.0898(9) 0.0800(10) 0.0444(11) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C30F C 0.1213(8) 0.1575(14) 0.0556(11) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C31F C 0.1715(7) 0.1625(13) 0.0282(11) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C32F C 0.1888(6) 0.0846(8) -0.0036(11) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C33F C 0.1598(5) 0.0000 -0.0125(11) 0.0458(11) Uani 0.160(2) 2 d SPD . 22
C34F C 0.1091(9) 0.0000 0.0147(13) 0.0458(11) Uani 0.160(2) 2 d SPD . 22
C35F C 0.2458(6) 0.0657(11) 0.0009(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C36F C 0.2513(5) -0.0296(10) -0.0055(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C37F C 0.1987(6) -0.0683(8) -0.0137(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C38F C 0.2626(7) -0.2501(19) 0.2272(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C39F C 0.2513(7) 0.2581(16) 0.1727(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C40F C 0.2507(7) 0.2528(18) 0.2451(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C41F C 0.2127(6) 0.2131(15) 0.0655(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C42F C 0.2027(6) 0.2575(15) 0.1286(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C43F C 0.2012(7) 0.2518(14) 0.2751(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C44F C 0.1512(7) 0.2517(14) 0.2305(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C45F C 0.1518(7) 0.252(2) 0.1565(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C46F C 0.1109(8) 0.2026(14) 0.1186(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C47F C 0.1131(8) 0.1979(13) 0.2624(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C48F C 0.0726(10) 0.1507(12) 0.2226(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C49F C 0.0717(8) 0.1530(13) 0.1498(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C50F C 0.1925(7) 0.1977(13) 0.3339(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C51F C 0.0603(9) 0.0831(9) 0.1043(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C52F C 0.1386(8) 0.1635(12) 0.3272(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C53F C 0.0607(9) 0.0688(8) 0.2516(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C54F C 0.0465(9) 0.0000 0.2041(7) 0.0458(11) Uani 0.160(2) 2 d SPD . 22
C55F C 0.0476(9) 0.0000 0.1307(8) 0.0458(11) Uani 0.320(4) 2 d SPD . 22
C56F C 0.0637(9) -0.0835(9) 0.0988(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C57F C 0.0949(8) -0.0815(8) 0.0396(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C58F C 0.1313(7) -0.1573(12) 0.0428(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C59F C 0.1814(6) -0.1475(13) 0.0149(13) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C60F C 0.2229(6) -0.1961(13) 0.0511(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C61F C 0.2771(7) -0.1628(12) 0.0578(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C62F C 0.3021(6) -0.1958(13) 0.1222(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C63F C 0.2639(7) -0.2479(15) 0.1543(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C64F C 0.1673(5) 0.0302(10) 0.3880(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C65F C 0.1264(7) 0.0791(11) 0.3520(12) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C66F C 0.0864(7) 0.0313(10) 0.3132(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C67F C 0.0636(8) -0.0848(8) 0.2378(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C68F C 0.1732(6) -0.0637(11) 0.3823(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C69F C 0.3255(8) -0.0817(9) 0.3380(10) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C70F C 0.0806(8) -0.1606(12) 0.1389(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C71F C 0.1220(7) -0.2070(13) 0.1052(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C72F C 0.2148(6) -0.2487(14) 0.1106(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C73F C 0.0823(9) -0.1644(12) 0.2103(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C74F C 0.1653(6) -0.2548(17) 0.1391(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C75F C 0.1637(6) -0.2614(13) 0.2117(7) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C76F C 0.1232(6) -0.2160(12) 0.2458(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C77F C 0.1477(6) -0.1877(12) 0.3113(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C78F C 0.2024(6) -0.2145(14) 0.3176(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C79F C 0.2124(6) -0.2606(14) 0.2557(8) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C80F C 0.2927(6) -0.1601(12) 0.3308(9) 0.0458(11) Uani 0.160(2) 1 d PD . 22
C1T C 0.11938(17) 0.5000 0.1939(3) 0.064(3) Uani 0.865(5) 2 d SPGU D 1
H1T H 0.0823 0.5000 0.1805 0.077 Uiso 0.865(5) 2 calc SPR D 1
C2T C 0.1557(2) 0.5000(10) 0.1449(2) 0.063(4) Uani 0.865(5) 2 d SPGU D 1
H2T H 0.1434 0.5000 0.0979 0.076 Uiso 0.865(5) 2 calc SPR D 1
C3T C 0.2099(2) 0.5000(16) 0.1646(2) 0.056(2) Uani 0.865(5) 2 d SPGU D 1
H3T H 0.2347 0.5000 0.1310 0.067 Uiso 0.865(5) 2 calc SPR D 1
C4T C 0.22780(17) 0.5000(14) 0.2333(2) 0.054(2) Uani 0.865(5) 2 d SPGU D 1
H4T H 0.2649 0.5000 0.2468 0.065 Uiso 0.865(5) 2 calc SPR D 1
C5T C 0.1915(2) 0.5000(8) 0.28238(17) 0.0488(19) Uani 0.865(5) 2 d SPGU D 1
H5T H 0.2037 0.5000 0.3294 0.059 Uiso 0.865(5) 2 calc SPR D 1
C6T C 0.1373(2) 0.5000(6) 0.2627(3) 0.051(2) Uani 0.865(5) 2 d SPGU D 1
H6T H 0.1125 0.5000 0.2962 0.062 Uiso 0.865(5) 2 calc SPR D 1
Cl1S Cl 0.1712(3) 0.5282(8) 0.2936(2) 0.083(5) Uani 0.135(5) 1 d PRD . 2
Cl2S Cl 0.25232(17) 0.4912(19) 0.2000(3) 0.070(6) Uani 0.135(5) 1 d PRD . 2
Cl3S Cl 0.1394(2) 0.4844(7) 0.1509(3) 0.125(11) Uani 0.135(5) 1 d PRD . 2
C11S C 0.1882(3) 0.5358(9) 0.2083(3) 0.14(6) Uani 0.135(5) 1 d PRD . 2
H11S H 0.1893 0.6055 0.1950 0.168 Uiso 0.135(5) 1 d PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Ni1 N1 89.95(8) . .
N3 Ni1 N1 89.95(8) . 6
N1 Ni1 N1 177.26(16) . 6
N3 Ni1 N2 177.10(16) . .
N1 Ni1 N2 89.98(8) . .
N1 Ni1 N2 89.98(8) 6 .
C3P N1 C6P 104.3(3) . .
C3P N1 Ni1 127.9(2) . .
C6P N1 Ni1 127.7(2) . .
C8P N2 C8P 104.7(4) . 6
C8P N2 Ni1 127.61(19) . .
C8P N2 Ni1 127.61(19) 6 .
C1P N3 C1P 104.5(4) . 6
C1P N3 Ni1 127.72(19) . .
C1P N3 Ni1 127.72(19) 6 .
N3 C1P C2P 125.4(3) . .
N3 C1P C16P 111.4(3) . .
C2P C1P C16P 123.1(3) . .
C1P C2P C3P 124.0(3) . .
C2P C3P N1 124.9(3) . .
C2P C3P C4P 123.3(3) . .
N1 C3P C4P 111.8(3) . .
C5P C4P C3P 106.3(3) . .
C5P C4P C14P 129.0(3) . .
C3P C4P C14P 124.7(3) . .
C4P C5P C6P 106.2(3) . .
C4P C5P C12P 128.8(3) . .
C6P C5P C12P 125.0(3) . .
C7P C6P N1 125.1(3) . .
C7P C6P C5P 123.4(3) . .
N1 C6P C5P 111.5(3) . .
C8P C7P C6P 124.0(3) . .
C7P C8P N2 125.5(3) . .
C7P C8P C9P 123.0(3) . .
N2 C8P C9P 111.4(3) . .
C9P C9P C8P 106.2(2) 6 .
C9P C9P C10P 129.0(2) 6 .
C8P C9P C10P 124.7(3) . .
C9P C10P C11P 112.5(3) . .
C5P C12P C13P 112.9(4) . .
C4P C14P C15P 113.2(3) . .
C16P C16P C1P 106.3(2) 6 .
C16P C16P C17P 128.7(2) 6 .
C1P C16P C17P 124.8(3) . .
C16P C17P C18P 111.7(3) . .
C02A C01A C06A 122.1(11) . .
C02A C01A C50A 115.2(10) . .
C06A C01A C50A 115.4(10) . .
C01A C02A C03A 117.3(10) . .
C01A C02A C64A 123.8(10) . .
C03A C02A C64A 109.0(9) . .
C02A C03A C04A 123.1(9) . .
C02A C03A C21A 110.0(8) . .
C04A C03A C21A 115.7(8) . .
C05A C04A C03A 117.8(8) . .
C05A C04A C69A 114.9(8) . .
C03A C04A C69A 119.0(9) . .
C04A C05A C06A 120.5(7) 6 6
C04A C05A C06A 120.5(7) . .
C04A C05A C09A 125.9(6) . .
C01A C06A C07A 121.9(9) . .
C01A C06A C05A 119.1(10) . .
C07A C06A C05A 109.5(8) . .
C40A C07A C08A 115.8(9) . .
C40A C07A C06A 123.8(10) . .
C08A C07A C06A 109.4(9) . .
C07A C08A C12A 127.0(9) . .
C07A C08A C09A 105.6(8) . .
C12A C08A C09A 119.2(9) . .
C07A C08A C07A 137.5(10) . 6
C08A C09A C10A 114.0(9) 6 .
C08A C09A C05A 121.9(10) 6 .
C10A C09A C05A 115.3(8) . .
C10A C09A C08A 123.9(9) . .
C11A C10A C14A 112.9(9) . .
C11A C10A C09A 122.1(10) . .
C14A C10A C09A 118.1(9) . .
C10A C11A C16A 121.6(10) . .
C10A C11A C69A 119.9(10) . .
C16A C11A C69A 108.0(9) . .
C08A C12A C13A 115.7(9) . .
C08A C12A C27A 115.6(9) . .
C13A C12A C27A 118.0(9) . .
C19A C13A C12A 118.3(9) . .
C19A C13A C14A 107.6(9) . .
C12A C13A C14A 125.6(10) . .
C10A C14A C18A 126.2(11) . .
C10A C14A C13A 117.4(10) . .
C18A C14A C13A 105.8(9) . .
C80A C15A C16A 107.6(9) . .
C80A C15A C38A 122.1(10) . .
C16A C15A C38A 122.0(10) . .
C17A C16A C15A 119.5(10) . .
C11A C16A C15A 107.6(9) . .
C18A C17A C16A 115.5(10) . .
C62A C17A C16A 118.5(10) . .
C20A C18A C17A 124.8(10) . .
C20A C18A C14A 110.0(9) . .
C17A C18A C14A 119.1(9) . .
C20A C19A C13A 108.8(9) . .
C20A C19A C25A 119.1(10) . .
C13A C19A C25A 122.6(10) . .
C28A C20A C18A 116.9(10) . .
C28A C20A C19A 126.0(11) . .
C18A C20A C19A 107.7(9) . .
C24A C21A C03A 125.9(8) . .
C24A C21A C68A 122.6(9) 6 6
C03A C21A C68A 104.1(6) . .
C77A C22A C68A 113.9(10) . .
C77A C22A C23A 118.4(10) . .
C68A C22A C23A 121.0(10) . .
C22A C23A C67A 121.4(10) . .
C22A C23A C66A 118.4(10) . .
C67A C23A C66A 110.8(9) . .
C80A C24A C21A 117.2(10) . .
C80A C24A C78A 117.5(10) . .
C21A C24A C78A 116.6(10) . .
C26A C25A C35A 125.0(15) 6 .
C26A C25A C19A 120.6(9) . .
C35A C25A C19A 116.6(10) . .
C25A C26A C27A 116.0(9) . .
C25A C26A C41A 121.0(13) 6 6
C27A C26A C41A 123.3(8) . 6
C39A C27A C12A 118.7(10) . .
C12A C27A C26A 124.4(9) . .
C39A C27A C26A 125.9(8) . 6
C20A C28A C36A 114.7(10) . .
C20A C28A C61A 121.3(10) . .
C36A C28A C61A 118.9(10) . .
C34A C29A C30A 121.6(11) . .
C34A C29A C51A 122.4(11) . .
C30A C29A C51A 105.4(10) . .
C31A C30A C29A 120.6(11) . .
C31A C30A C46A 122.9(12) . .
C29A C30A C46A 108.4(11) . .
C32A C31A C30A 118.0(10) . .
C30A C31A C41A 119.9(10) . .
C31A C32A C33A 121.5(8) . .
C31A C32A C35A 121.6(9) . .
C33A C32A C35A 108.7(6) . .
C34A C33A C37A 123.3(9) . .
C34A C33A C32A 120.1(8) . .
C37A C33A C32A 107.8(7) . .
C57A C34A C33A 117.8(8) . .
C57A C34A C29A 116.8(9) . .
C33A C34A C29A 118.1(9) . .
C25A C35A C36A 120.2(10) . .
C25A C35A C32A 125.5(10) . .
C36A C35A C32A 105.4(8) . .
C28A C36A C37A 118.3(10) . .
C28A C36A C35A 123.2(10) . .
C37A C36A C35A 110.0(9) . .
C59A C37A C36A 124.7(10) . .
C59A C37A C33A 117.4(10) . .
C36A C37A C33A 108.0(9) . .
C15A C38A C79A 116.6(10) . .
C15A C38A C63A 117.8(10) . .
C79A C38A C63A 115.4(9) . .
C42A C39A C27A 109.4(9) . .
C42A C39A C40A 119.1(10) . .
C27A C39A C40A 121.7(10) . .
C07A C40A C39A 121.0(10) . .
C07A C40A C43A 113.7(10) . .
C39A C40A C43A 118.9(10) . .
C31A C41A C42A 119.0(11) . .
C31A C41A C26A 125.3(10) . .
C42A C41A C26A 114.4(8) . 6
C39A C42A C45A 122.9(10) . .
C39A C42A C41A 109.5(9) . .
C45A C42A C41A 120.2(10) . .
C50A C43A C44A 106.5(10) . .
C50A C43A C40A 123.8(11) . .
C44A C43A C40A 120.6(11) . .
C45A C44A C43A 120.6(11) . .
C45A C44A C47A 121.5(11) . .
C43A C44A C47A 109.9(10) . .
C46A C45A C42A 120.6(10) . .
C46A C45A C44A 114.0(10) . .
C42A C45A C44A 117.6(10) . .
C49A C46A C45A 125.0(11) . .
C49A C46A C30A 108.9(11) . .
C45A C46A C30A 117.1(11) . .
C48A C47A C44A 122.1(11) . .
C48A C47A C52A 121.6(11) . .
C44A C47A C52A 106.1(10) . .
C47A C48A C49A 117.3(11) . .
C47A C48A C53A 116.5(10) . .
C49A C48A C53A 116.7(10) . .
C51A C49A C46A 106.3(10) . .
C51A C49A C48A 125.0(11) . .
C46A C49A C48A 119.9(11) . .
C43A C50A C01A 120.9(11) . .
C43A C50A C52A 110.0(10) . .
C01A C50A C52A 120.4(11) . .
C55A C51A C49A 120.5(11) . .
C55A C51A C29A 120.2(11) . .
C49A C51A C29A 110.9(10) . .
C65A C52A C50A 123.4(11) . .
C65A C52A C47A 120.7(10) . .
C50A C52A C47A 107.4(10) . .
C48A C53A C54A 116.2(10) . .
C48A C53A C66A 123.2(10) . .
C54A C53A C66A 109.4(9) . .
C55A C54A C53A 127.3(10) . .
C55A C54A C67A 114.8(10) . .
C51A C55A C56A 117.5(10) . .
C51A C55A C54A 114.1(9) . .
C56A C55A C54A 121.6(9) . .
C55A C56A C57A 120.7(8) . .
C70A C56A C57A 113.1(8) . .
C34A C57A C56A 122.0(6) . .
C34A C57A C58A 122.0(8) . .
C56A C57A C58A 104.9(7) . .
C59A C58A C71A 125.9(9) . .
C59A C58A C57A 117.2(9) . .
C71A C58A C57A 109.0(8) . .
C37A C59A C58A 122.1(11) . .
C37A C59A C60A 117.5(10) . .
C58A C59A C60A 113.2(10) . .
C59A C60A C61A 117.7(10) . .
C59A C60A C72A 124.2(10) . .
C61A C60A C72A 108.8(6) . .
C28A C61A C60A 123.6(10) . .
C28A C61A C62A 120.3(10) . .
C60A C61A C62A 107.1(9) . .
C17A C62A C61A 118.6(10) . .
C17A C62A C63A 121.9(10) . .
C61A C62A C63A 107.8(9) . .
C72A C63A C38A 121.2(10) . .
C72A C63A C62A 108.7(9) . .
C38A C63A C62A 119.1(10) . .
C65A C64A C02A 120.9(10) . .
C65A C64A C68A 123.3(10) . .
C02A C64A C68A 106.2(9) . .
C52A C65A C64A 116.1(10) . .
C52A C65A C66A 119.2(10) . .
C64A C65A C66A 115.5(10) . .
C65A C66A C23A 123.0(10) . .
C65A C66A C53A 118.7(10) . .
C23A C66A C53A 105.3(9) . .
C73A C67A C23A 118.6(9) . .
C73A C67A C54A 126.3(10) . .
C23A C67A C54A 106.1(9) . .
C22A C68A C64A 118.2(10) . .
C22A C68A C21A 121.1(10) . .
C64A C68A C21A 110.7(8) . .
C80A C69A C11A 108.3(9) . .
C80A C69A C04A 121.8(10) . .
C11A C69A C04A 121.8(10) . .
C73A C70A C56A 126.1(7) . .
C73A C70A C71A 117.9(8) . .
C56A C70A C71A 104.3(8) . .
C74A C71A C58A 118.9(9) . .
C74A C71A C70A 123.3(9) . .
C58A C71A C70A 108.7(8) . .
C60A C72A C63A 107.4(6) . .
C60A C72A C74A 120.1(10) . .
C63A C72A C74A 121.2(10) . .
C70A C73A C76A 119.8(8) . .
C70A C73A C67A 113.9(8) . .
C76A C73A C67A 119.9(9) . .
C75A C74A C71A 115.4(10) . .
C75A C74A C72A 118.4(10) . .
C71A C74A C72A 117.3(10) . .
C76A C75A C74A 119.8(10) . .
C76A C75A C79A 110.3(9) . .
C74A C75A C79A 119.3(10) . .
C73A C76A C75A 123.7(10) . .
C73A C76A C77A 121.0(9) . .
C75A C76A C77A 125.7(8) . 6
C22A C77A C78A 126.3(9) . .
C22A C77A C76A 120.3(9) . .
C78A C77A C76A 108.3(9) . .
C22A C77A C78A 123.9(12) 6 6
C24A C78A C77A 119.1(11) . .
C24A C78A C79A 122.6(11) . .
C79A C78A C77A 117.7(8) . 6
C75A C79A C78A 105.4(9) . .
C75A C79A C38A 124.4(10) . .
C78A C79A C38A 120.0(10) . .
C24A C80A C15A 122.2(10) . .
C24A C80A C69A 120.2(10) . .
C15A C80A C69A 107.5(9) . .
C02F C01F C50F 115.1(13) . .
C02F C01F C06F 121.4(14) . .
C50F C01F C06F 117.2(14) . .
C01F C02F C03F 113.7(11) . .
C01F C02F C64F 124.9(13) . .
C03F C02F C64F 109.2(7) . .
C02F C03F C04F 128.8(7) . .
C02F C03F C21F 107.3(7) 6 6
C04F C03F C21F 113.2(7) . 6
C05F C04F C03F 114.2(9) . .
C03F C04F C69F 117.7(9) . 6
C05F C04F C69F 119.8(11) . .
C69F C05F C04F 125(10) 6 .
C69F C05F C06F 109(10) 6 .
C04F C05F C06F 120.9(12) . .
C07F C06F C01F 120.3(14) . .
C07F C06F C05F 107.4(7) . .
C01F C06F C05F 120.6(14) . .
C40F C07F C06F 123.5(13) . .
C40F C07F C08F 119.1(13) . .
C06F C07F C08F 108.5(7) . .
C12F C08F C07F 124.9(13) . .
C12F C08F C09F 117.7(13) . .
C07F C08F C09F 108.2(7) . .
C05F C09F C08F 107.2(7) . .
C05F C09F C10F 118.3(11) . .
C08F C09F C10F 126.5(13) . .
C10F C11F C16F 119.7(13) . .
C10F C11F C69F 119.6(12) . .
C16F C11F C69F 110.1(7) . .
C08F C12F C27F 114.8(13) . .
C27F C12F C13F 123.4(14) . .
C27F C12F C18F 119.0(13) . 6
C19F C13F C12F 114.5(12) . .
C19F C13F C14F 108.4(7) . .
C12F C13F C14F 128.0(12) . .
C18F C14F C10F 129.1(7) . .
C18F C14F C13F 107.1(7) 6 6
C10F C14F C13F 115.9(7) . .
C38F C15F C80F 122.0(13) . .
C38F C15F C16F 120.8(13) . .
C80F C15F C16F 108.5(7) . .
C11F C16F C17F 123.8(13) . .
C11F C16F C15F 106.7(7) . .
C17F C16F C15F 120.4(13) . .
C62F C17F C18F 111.5(14) . .
C62F C17F C16F 120.2(14) . .
C18F C17F C16F 119.1(14) . .
C17F C18F C14F 112.9(11) . .
C17F C18F C20F 127.9(13) . .
C14F C18F C20F 108.7(7) . .
C20F C19F C13F 118.8(16) 6 .
C20F C19F C25F 119.3(13) . .
C13F C19F C25F 122.9(12) . .
C28F C20F C19F 122.1(14) . .
C28F C20F C18F 117.6(13) . .
C19F C20F C18F 107.7(7) . .
C24F C21F C68F 113.8(13) . .
C24F C21F C03F 131.0(12) . .
C68F C21F C03F 107.4(7) . .
C77F C22F C68F 114.1(14) . .
C77F C22F C23F 115.2(13) . .
C68F C22F C23F 123.2(15) . .
C66F C23F C22F 116.4(12) . .
C66F C23F C67F 119.9(16) 6 .
C22F C23F C67F 126.4(11) . .
C80F C24F C21F 113.4(13) . .
C80F C24F C78F 117.5(14) . .
C21F C24F C78F 121.6(15) . .
C26F C25F C19F 120.1(13) . .
C26F C25F C35F 109.3(13) . .
C19F C25F C35F 119.4(14) . .
C25F C26F C41F 125.3(12) . .
C25F C26F C27F 118.5(13) . .
C41F C26F C27F 109.0(7) . .
C12F C27F C26F 120.1(13) . .
C12F C27F C39F 122.0(13) . .
C26F C27F C39F 107.6(7) . .
C36F C28F C20F 116.1(14) . .
C36F C28F C61F 115.9(14) . .
C20F C28F C61F 116.9(15) . .
C30F C29F C34F 123.5(15) . .
C30F C29F C51F 101.1(12) . .
C34F C29F C51F 123.3(13) . .
C31F C30F C29F 119.4(15) . .
C31F C30F C46F 122.4(15) . .
C29F C30F C46F 111.1(14) . .
C30F C31F C32F 116.2(14) . .
C30F C31F C41F 117.5(14) . .
C32F C31F C41F 116.4(15) . .
C31F C32F C35F 118.5(13) . .
C31F C32F C33F 127.2(11) . .
C35F C32F C33F 107.8(7) . .
C34F C33F C37F 129.9(8) . .
C34F C33F C32F 114.2(8) . .
C37F C33F C32F 107.4(7) . .
C57F C34F C33F 113.2(10) . .
C57F C34F C29F 121.1(13) . .
C33F C34F C29F 119.2(11) . .
C36F C35F C32F 115.7(14) 6 .
C36F C35F C25F 113(2) 6 .
C32F C35F C25F 127.4(13) . .
C28F C36F C37F 118.1(12) . .
C28F C36F C35F 123.4(14) . .
C37F C36F C35F 108.5(7) . .
C59F C37F C33F 112.5(11) . .
C59F C37F C36F 127.1(13) . .
C33F C37F C36F 109.1(7) . .
C15F C38F C79F 116.7(13) . .
C15F C38F C63F 117.0(14) . .
C79F C38F C63F 118.6(14) . .
C42F C39F C40F 121.4(13) . .
C42F C39F C27F 108.1(7) . .
C40F C39F C27F 121.1(13) . .
C07F C40F C39F 117.8(14) . .
C07F C40F C43F 115.1(14) . .
C39F C40F C43F 119.8(14) . .
C31F C41F C26F 122.8(13) . .
C31F C41F C42F 120.9(13) . .
C26F C41F C42F 107.0(7) . .
C39F C42F C45F 120.1(13) . .
C39F C42F C41F 108.3(7) . .
C45F C42F C41F 122.2(14) . .
C50F C43F C40F 121.9(15) . .
C50F C43F C44F 108.1(14) . .
C40F C43F C44F 118.8(14) . .
C47F C44F C45F 119.8(14) . .
C47F C44F C43F 107.7(14) . .
C45F C44F C43F 121.1(14) . .
C46F C45F C42F 116.6(15) . .
C46F C45F C44F 117.1(15) . .
C42F C45F C44F 118.6(15) . .
C49F C46F C45F 123.1(15) . .
C49F C46F C30F 107.9(14) . .
C45F C46F C30F 120.4(15) . .
C48F C47F C44F 121.2(14) . .
C48F C47F C52F 122.7(15) . .
C44F C47F C52F 108.1(14) . .
C53F C48F C47F 112.3(15) . .
C53F C48F C49F 116.2(15) . .
C47F C48F C49F 119.1(14) . .
C51F C49F C46F 104.3(13) . .
C51F C49F C48F 126.8(15) . .
C46F C49F C48F 119.5(15) . .
C01F C50F C43F 121.3(14) . .
C01F C50F C52F 120.7(15) . .
C43F C50F C52F 109.0(14) . .
C55F C51F C49F 118.8(14) . .
C55F C51F C29F 116.2(12) . .
C49F C51F C29F 115.6(12) . .
C65F C52F C50F 121.4(15) . .
C65F C52F C47F 121.8(14) . .
C50F C52F C47F 107.0(14) . .
C48F C53F C54F 115.5(11) . .
C48F C53F C66F 126.5(13) . .
C54F C53F C66F 109.5(7) . .
C53F C54F C55F 128.8(9) . .
C53F C54F C67F 107.2(7) . .
C55F C54F C67F 114.2(8) . 6
C51F C55F C54F 113.6(10) . .
C51F C55F C56F 120.5(12) . .
C54F C55F C56F 117.4(10) . .
C70F C56F C57F 107.3(7) . .
C70F C56F C55F 122.3(12) . .
C57F C56F C55F 120.3(12) . .
C34F C57F C56F 116.9(12) . .
C34F C57F C58F 122.9(13) . .
C56F C57F C58F 109.2(7) . .
C59F C58F C57F 118.2(13) . .
C59F C58F C71F 125.2(14) . .
C57F C58F C71F 106.6(7) . .
C37F C59F C60F 114.1(13) . .
C37F C59F C58F 123.3(15) . .
C60F C59F C58F 114.0(14) . .
C59F C60F C72F 123.1(12) . .
C59F C60F C61F 120.5(13) . .
C72F C60F C61F 108.5(7) . .
C28F C61F C60F 124.0(13) . .
C28F C61F C62F 121.6(13) . .
C60F C61F C62F 106.8(7) . .
C17F C62F C63F 118.9(12) . .
C17F C62F C61F 124.4(13) . .
C63F C62F C61F 108.6(7) . .
C62F C63F C72F 108.6(7) . .
C62F C63F C38F 122.6(13) . .
C72F C63F C38F 119.5(12) . .
C65F C64F C02F 118.5(12) . .
C65F C64F C68F 124.0(14) . .
C02F C64F C68F 108.0(7) . .
C64F C65F C66F 116.8(14) . .
C64F C65F C52F 118.7(14) . .
C66F C65F C52F 116.5(15) . .
C65F C66F C23F 123.5(14) . .
C65F C66F C53F 120.1(13) . .
C23F C66F C53F 107.7(7) . .
C73F C67F C23F 114.8(11) . .
C73F C67F C54F 130.4(12) . .
C23F C67F C54F 106.0(7) . .
C64F C68F C21F 117.5(15) 6 .
C22F C68F C21F 128.2(13) . .
C22F C68F C64F 115.6(14) . .
C11F C69F C80F 106.5(7) . .
C11F C69F C04F 120.3(12) . .
C80F C69F C04F 123.7(13) . .
C73F C70F C56F 124.2(13) . .
C73F C70F C71F 118.2(13) . .
C56F C70F C71F 108.6(7) . .
C74F C71F C70F 125.2(13) . .
C74F C71F C58F 118.1(12) . .
C70F C71F C58F 108.2(7) . .
C74F C72F C63F 121.7(12) . .
C74F C72F C60F 122.1(13) . .
C63F C72F C60F 107.5(7) . .
C70F C73F C67F 112.0(13) . .
C70F C73F C76F 119.2(13) . .
C67F C73F C76F 121.8(13) . .
C72F C74F C71F 117.2(14) . .
C72F C74F C75F 119.0(14) . .
C71F C74F C75F 113.8(14) . .
C79F C75F C74F 120.0(12) . .
C79F C75F C76F 109.0(7) . .
C74F C75F C76F 121.0(13) . .
C73F C76F C75F 122.4(12) . .
C73F C76F C77F 120.9(12) . .
C75F C76F C77F 106.5(7) . .
C22F C77F C78F 120.8(13) . .
C22F C77F C76F 120.6(12) . .
C78F C77F C76F 109.1(7) . .
C24F C78F C77F 121.0(14) . .
C24F C78F C79F 122.3(13) . .
C77F C78F C79F 107.4(7) . .
C75F C79F C78F 107.9(7) . .
C75F C79F C38F 121.0(13) . .
C78F C79F C38F 119.7(13) . .
C24F C80F C15F 121.5(13) . .
C24F C80F C69F 120.7(13) . .
C15F C80F C69F 108.3(7) . .
C2T C1T C6T 120.0 . .
C2T C1T H1T 120.0 . .
C6T C1T H1T 120.0 . .
C3T C2T C1T 120.0 . .
C3T C2T H2T 120.0 . .
C1T C2T H2T 120.0 . .
C2T C3T C4T 120.0 . .
C2T C3T H3T 120.0 . .
C4T C3T H3T 120.0 . .
C3T C4T C5T 120.0 . .
C3T C4T H4T 120.0 . .
C5T C4T H4T 120.0 . .
C6T C5T C4T 120.0 . .
C6T C5T H5T 120.0 . .
C4T C5T H5T 120.0 . .
C5T C6T C1T 120.0 . .
C5T C6T H6T 120.0 . .
C1T C6T H6T 120.0 . .
Cl2S C11S Cl3S 111.2 . .
Cl2S C11S Cl1S 111.2 . .
Cl3S C11S Cl1S 111.2 . .
Cl2S C11S H11S 107.7 . .
Cl3S C11S H11S 107.7 . .
Cl1S C11S H11S 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.963(4) .
Ni1 N1 1.964(3) .
Ni1 N1 1.964(3) 6
Ni1 N2 1.965(4) .
N1 C3P 1.378(4) .
N1 C6P 1.379(4) .
N2 C8P 1.374(4) .
N2 C8P 1.374(4) 6
N3 C1P 1.373(4) .
N3 C1P 1.373(4) 6
C1P C2P 1.376(5) .
C1P C16P 1.448(4) .
C2P C3P 1.377(5) .
C3P C4P 1.445(5) .
C4P C5P 1.369(5) .
C4P C14P 1.500(5) .
C5P C6P 1.451(5) .
C5P C12P 1.497(5) .
C6P C7P 1.376(5) .
C7P C8P 1.372(5) .
C8P C9P 1.451(5) .
C9P C9P 1.365(7) 6
C9P C10P 1.498(5) .
C10P C11P 1.532(7) .
C12P C13P 1.541(7) .
C14P C15P 1.536(6) .
C16P C16P 1.356(7) 6
C16P C17P 1.499(5) .
C17P C18P 1.541(6) .
Sm5 Sm5 0.767(7) 6
Sm6 Sm6 1.082(17) 6
Sm7 Sm7 2.536(9) 6
Sm2 Sm2 3.168(3) 6
Sm3 Sm3 3.4354(3) 6
Sm9 Sm9 2.44(4) 6
Sm8 Sm8 2.56(2) 6
Sm10 Sm10 1.29(3) 6
Sm13 Sm13 3.03(4) 6
Sm12 Sm12 3.17(5) 6
C01A C02A 1.425(12) .
C01A C06A 1.433(12) .
C01A C50A 1.443(12) .
C02A C03A 1.433(10) .
C02A C64A 1.434(10) .
C03A C21A 1.460(10) .
C04A C05A 1.436(11) .
C04A C69A 1.452(11) .
C05A C06A 1.446(9) .
C05A C09A 1.452(10) .
C06A C07A 1.442(10) .
C07A C40A 1.403(12) .
C07A C08A 1.422(10) .
C07A C14A 1.547(17) 6
C08A C12A 1.443(11) .
C09A C10A 1.448(12) .
C10A C11A 1.412(11) .
C10A C14A 1.426(12) .
C11A C16A 1.441(11) .
C11A C69A 1.447(11) .
C12A C08A 1.369(11) 6
C12A C13A 1.449(12) .
C12A C27A 1.453(11) .
C13A C19A 1.437(10) .
C13A C14A 1.469(10) .
C14A C18A 1.446(11) .
C15A C80A 1.441(11) .
C15A C16A 1.449(11) .
C15A C38A 1.453(12) .
C16A C17A 1.428(12) .
C17A C18A 1.415(12) .
C17A C62A 1.421(12) .
C18A C20A 1.414(10) .
C19A C20A 1.430(10) .
C19A C25A 1.453(12) .
C20A C28A 1.399(12) .
C21A C24A 1.410(11) .
C21A C03A 1.460(10) 6
C21A C68A 1.463(10) .
C22A C78A 0.568(14) 6
C22A C77A 1.406(12) .
C22A C68A 1.419(12) .
C22A C23A 1.419(11) .
C23A C67A 1.450(10) .
C23A C66A 1.452(11) .
C24A C80A 1.407(12) .
C24A C78A 1.415(12) .
C25A C26A 1.433(12) .
C25A C35A 1.448(12) .
C26A C27A 1.457(10) .
C26A C41A 1.465(10) .
C27A C39A 1.443(11) .
C28A C36A 1.413(12) .
C28A C61A 1.427(12) .
C29A C34A 1.423(12) .
C29A C30A 1.428(14) .
C29A C51A 1.453(14) .
C30A C31A 1.409(12) .
C30A C46A 1.455(14) .
C31A C32A 1.405(10) .
C31A C41A 1.419(12) .
C32A C31A 1.405(10) 6
C32A C33A 1.459(9) .
C32A C35A 1.479(10) .
C33A C34A 1.396(11) .
C33A C37A 1.448(10) .
C34A C57A 1.389(11) .
C35A C36A 1.460(11) .
C36A C37A 1.441(10) .
C37A C59A 1.400(12) .
C38A C79A 1.454(12) .
C38A C63A 1.459(12) .
C39A C42A 1.429(10) .
C39A C40A 1.449(12) .
C40A C43A 1.451(12) .
C41A C42A 1.461(11) .
C42A C45A 1.440(12) .
C43A C50A 1.435(14) .
C43A C44A 1.446(14) .
C44A C45A 1.443(12) .
C44A C47A 1.459(13) .
C45A C46A 1.436(12) .
C46A C49A 1.422(14) .
C47A C48A 1.410(12) .
C47A C52A 1.471(14) .
C48A C49A 1.436(12) .
C48A C53A 1.438(12) .
C49A C51A 1.420(14) .
C50A C52A 1.447(14) .
C51A C55A 1.410(12) .
C52A C65A 1.418(12) .
C53A C54A 1.446(10) .
C53A C66A 1.458(10) .
C54A C55A 1.442(12) .
C54A C67A 1.455(10) .
C55A C56A 1.438(12) .
C56A C70A 1.445(10) .
C56A C57A 1.452(10) .
C57A C34A 1.389(11) 6
C57A C56A 1.452(10) 6
C57A C58A 1.470(9) .
C58A C59A 1.423(12) .
C58A C71A 1.460(10) .
C59A C60A 1.440(12) .
C60A C61A 1.448(11) .
C61A C62A 1.455(10) .
C62A C63A 1.461(11) .
C63A C72A 1.454(10) .
C64A C65A 1.423(12) .
C64A C68A 1.453(10) .
C65A C66A 1.429(12) .
C67A C73A 1.414(12) .
C69A C80A 1.445(11) .
C70A C73A 1.372(11) .
C70A C71A 1.491(9) .
C71A C74A 1.439(12) .
C72A C74A 1.461(12) .
C73A C76A 1.398(11) .
C74A C75A 1.436(12) .
C75A C76A 1.431(11) .
C75A C79A 1.443(10) .
C76A C77A 1.437(10) .
C77A C78A 1.433(11) .
C78A C79A 1.448(11) .
C01F C02F 1.413(13) .
C01F C50F 1.430(14) .
C01F C06F 1.435(13) .
C02F C03F 1.421(13) .
C02F C64F 1.433(13) .
C03F C04F 1.440(12) .
C03F C21F 1.475(13) .
C04F C05F 1.397(12) .
C04F C69F 1.470(12) .
C05F C09F 1.442(13) .
C05F C06F 1.449(13) .
C06F C07F 1.435(13) .
C07F C08F 1.438(13) .
C08F C12F 1.420(13) .
C08F C09F 1.448(13) .
C09F C10F 1.495(12) .
C10F C11F 1.362(12) .
C10F C14F 1.441(13) .
C11F C16F 1.430(13) .
C11F C69F 1.444(13) .
C12F C27F 1.435(13) .
C12F C13F 1.452(13) .
C13F C19F 1.445(13) .
C13F C14F 1.466(13) .
C14F C18F 1.436(13) .
C15F C38F 1.426(14) .
C15F C80F 1.444(13) .
C15F C16F 1.445(13) .
C16F C17F 1.439(13) .
C17F C62F 1.406(14) .
C17F C18F 1.425(14) .
C18F C20F 1.461(13) .
C19F C20F 1.443(13) .
C19F C25F 1.457(13) .
C20F C28F 1.430(13) .
C21F C24F 1.411(13) .
C21F C68F 1.439(13) .
C22F C77F 1.417(13) .
C22F C68F 1.425(13) .
C22F C23F 1.435(13) .
C23F C66F 1.431(13) .
C23F C67F 1.456(13) .
C24F C80F 1.406(13) .
C24F C78F 1.421(13) .
C25F C26F 1.426(13) .
C25F C35F 1.469(13) .
C26F C41F 1.436(13) .
C26F C27F 1.440(13) .
C27F C39F 1.442(13) .
C28F C36F 1.415(14) .
C28F C61F 1.433(14) .
C29F C30F 1.43(2) .
C29F C34F 1.447(13) .
C29F C51F 1.457(19) .
C30F C31F 1.412(14) .
C30F C46F 1.48(2) .
C31F C32F 1.413(14) .
C31F C41F 1.431(14) .
C32F C35F 1.467(13) .
C32F C33F 1.486(12) .
C33F C34F 1.421(13) .
C33F C37F 1.434(13) .
C34F C57F 1.378(12) .
C35F C36F 1.458(13) .
C36F C37F 1.454(13) .
C37F C59F 1.406(13) .
C38F C79F 1.454(14) .
C38F C63F 1.455(13) .
C39F C42F 1.439(14) .
C39F C40F 1.440(14) .
C40F C43F 1.443(14) .
C41F C42F 1.455(13) .
C42F C45F 1.444(14) .
C43F C50F 1.443(19) .
C43F C44F 1.46(2) .
C44F C47F 1.452(17) .
C44F C45F 1.459(13) .
C45F C46F 1.435(13) .
C46F C49F 1.43(2) .
C47F C48F 1.429(13) .
C47F C52F 1.48(2) .
C48F C53F 1.414(13) .
C48F C49F 1.438(13) .
C49F C51F 1.42(2) .
C50F C52F 1.45(2) .
C51F C55F 1.401(12) .
C52F C65F 1.414(14) .
C53F C54F 1.432(12) .
C53F C66F 1.449(13) .
C54F C55F 1.447(12) .
C54F C67F 1.501(13) .
C55F C56F 1.477(12) .
C56F C70F 1.464(13) .
C56F C57F 1.469(13) .
C57F C58F 1.472(13) .
C58F C59F 1.427(13) .
C58F C71F 1.481(13) .
C59F C60F 1.415(14) .
C60F C72F 1.451(13) .
C60F C61F 1.454(13) .
C61F C62F 1.455(13) .
C62F C63F 1.436(13) .
C63F C72F 1.442(13) .
C64F C65F 1.408(14) .
C64F C68F 1.442(13) .
C65F C66F 1.409(13) .
C67F C73F 1.408(13) .
C69F C80F 1.445(13) .
C70F C71F 1.472(13) .
C71F C74F 1.437(14) .
C72F C74F 1.431(13) .
C73F C76F 1.418(13) .
C74F C75F 1.450(13) .
C75F C79F 1.437(13) .
C75F C76F 1.452(13) .
C76F C77F 1.453(13) .
C77F C78F 1.439(14) .
C78F C79F 1.453(14) .
C1T C2T 1.3900 .
C1T C6T 1.3900 .
C1T H1T 0.9500 .
C2T C3T 1.3900 .
C2T H2T 0.9500 .
C3T C4T 1.3900 .
C3T H3T 0.9500 .
C4T C5T 1.3900 .
C4T H4T 0.9500 .
C5T C6T 1.3900 .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
Cl1S C11S 1.7762 .
Cl2S C11S 1.7761 .
Cl3S C11S 1.7761 .
C11S H11S 1.0906 .
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 0.500 0.000 0.000 290 39 ' '
2 0.000 0.500 0.000 290 39 ' '
