#------------------------------------------------------------------------------
#$Date: 2018-02-13 02:45:50 +0200 (Tue, 13 Feb 2018) $
#$Revision: 206369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/71/4127171.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_4127171
loop_
_publ_author_name
'Zhang, Xingxing'
'Wang, Yaofeng'
'Morales-Martínez, Roser'
'Zhong, Jun'
'de Graaf, Coen'
'Rodríguez-Fortea, Antonio'
'Poblet, Josep M.'
'Echegoyen, Luis'
'Feng, Lai'
'Chen, Ning'
_publ_section_title
;
 U2@Ih(7)-C80: Crystallographic characterization of a long-sought
 dimetallic actinide endohedral fullerene.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10865
_journal_year                    2018
_chemical_formula_moiety         'U2 C80, Ni N4 C36 H44, 1.0(CHCl3)'
_chemical_formula_sum            'C117 H46 Cl5 N4 Ni U2'
_chemical_formula_weight         2219.60
_chemical_name_common            U2@C80/NiOEP/CHCl3
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1208(9)
_cell_length_b                   15.5044(6)
_cell_length_c                   19.5147(6)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.35
_cell_volume                     7565.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.641
_diffrn_reflns_theta_min         3.354
_exptl_absorpt_coefficient_mu    14.338
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       block
_exptl_crystal_F_000             4292
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.653
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     1232
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3419
_refine_ls_wR_factor_ref         0.3706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6060
_reflns_number_total             8027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10865_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4127171
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.4714
_shelx_estimated_absorpt_t_max   0.7531
_iucr_refine_squeeze_details
;
TITL t_a.res in C2/m
CELL   25.1208   15.5044   19.5147     90.00     95.49     90.00
SPGR C2/m
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.523 0.498 0.422 !       4.87 eA-3
C102 0.435 0.124 0.986 !       3.10 eA-3
C103 1.000 0.364 0.095 !       2.75 eA-3
C104 1.000 0.250-0.004 !       2.25 eA-3
C105 1.000 0.312 0.004 !       1.25 eA-3
Q106 0.897 0.139 0.720 !       1.12 eA-3
Q107 0.297 0.353 0.638 !       1.06 eA-3
Q108 0.211 0.270 0.184 !       1.04 eA-3
Q109 0.180 0.363 0.904 !       1.02 eA-3
Q110 0.890 0.217 0.825 !       0.89 eA-3
C111 0.998 0.389 0.027 !       0.86 eA-3
Q112 0.793 0.498 0.844 !       0.81 eA-3
Q113 0.189 0.291 0.783 !       0.78 eA-3
Q114 0.828 0.212 0.925 !       0.77 eA-3
C115 0.993 0.450 0.932 !       0.72 eA-3
Q116 0.322 0.476 0.909 !       0.72 eA-3
Q117 0.436 0.499 0.734 !       0.71 eA-3
Q118 0.785 0.509 0.188 !       0.68 eA-3
Q119 0.748 0.506 0.688 !       0.67 eA-3
Q120 0.764 0.280 0.298 !       0.66 eA-3
Q121 0.674 0.505 0.703 !       0.64 eA-3
Q122 0.273 0.357 0.987 !       0.61 eA-3
Q123 0.601 0.074 0.062 !       0.60 eA-3
Q124 0.360 0.506 0.625 !       0.57 eA-3
Q125 0.203 0.507 0.984 !       0.57 eA-3
Q126 0.477 0.500 0.422 !       0.57 eA-3
Q127 0.180 0.495 0.219 !       0.56 eA-3
Q128 0.501 0.492 0.531 !       0.56 eA-3
Q129 0.452 0.350 0.966 !       0.55 eA-3
Q130 0.876 0.359 0.345 !       0.55 eA-3
Q131 0.142 0.507 0.703 !       0.54 eA-3
Q132 0.555 0.425 0.170 !       0.53 eA-3
C133 1.000 0.499 0.001 !       0.53 eA-3
Q134 0.367 0.072 0.224 !       0.53 eA-3
Q135 0.249 0.284 0.905 !       0.52 eA-3
Q136 0.878 0.500 0.545 !       0.51 eA-3
Q137 0.212 0.039 0.132 !       0.51 eA-3
Q138 0.572 0.502 0.078 !       0.50 eA-3
;
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
Ni01 Ni 0.52227(4) 0.5000 0.41981(6) 0.0302(4) Uani 1 2 d S T P . .
N02 N 0.52369(15) 0.3729(3) 0.4180(2) 0.0330(8) Uani 1 1 d . . . . .
N03 N 0.4681(2) 0.5000 0.3399(3) 0.0345(12) Uani 1 2 d S T P . .
N01 N 0.5786(2) 0.5000 0.4968(3) 0.0329(12) Uani 1 2 d S T P . .
C01 C 0.7290(3) 0.3688(5) 0.5742(4) 0.0657(19) Uani 1 1 d . . . . .
H01A H 0.7536 0.3295 0.6007 0.099 Uiso 1 1 calc R U . . .
H01B H 0.7131 0.3394 0.5327 0.099 Uiso 1 1 calc R U . . .
H01C H 0.7486 0.4199 0.5611 0.099 Uiso 1 1 calc R U . . .
C02P C 0.6848(2) 0.3960(4) 0.6181(3) 0.0443(12) Uani 1 1 d . . . . .
H02A H 0.6654 0.3442 0.6319 0.053 Uiso 1 1 calc R U . . .
H02B H 0.7009 0.4248 0.6604 0.053 Uiso 1 1 calc R U . . .
C03P C 0.6459(2) 0.4567(4) 0.5792(3) 0.0375(10) Uani 1 1 d . . . . .
C04P C 0.60417(19) 0.4302(3) 0.5279(3) 0.0336(10) Uani 1 1 d . . . . .
C05P C 0.5925(2) 0.3444(3) 0.5123(3) 0.0362(10) Uani 1 1 d . . . . .
H05P H 0.6116 0.3012 0.5390 0.043 Uiso 1 1 calc R U . . .
C06P C 0.55523(19) 0.3184(3) 0.4609(3) 0.0350(10) Uani 1 1 d . . . . .
C07P C 0.5459(2) 0.2298(3) 0.4426(3) 0.0380(11) Uani 1 1 d . . . . .
C08P C 0.5743(2) 0.1543(3) 0.4772(3) 0.0429(12) Uani 1 1 d . . . . .
H08A H 0.5522 0.1019 0.4680 0.052 Uiso 1 1 calc R U . . .
H08B H 0.5782 0.1640 0.5276 0.052 Uiso 1 1 calc R U . . .
C09P C 0.6298(3) 0.1391(5) 0.4526(5) 0.069(2) Uani 1 1 d . . . . .
H09A H 0.6466 0.0892 0.4767 0.103 Uiso 1 1 calc R U . . .
H09B H 0.6261 0.1282 0.4029 0.103 Uiso 1 1 calc R U . . .
H09C H 0.6521 0.1903 0.4625 0.103 Uiso 1 1 calc R U . . .
C10P C 0.5078(2) 0.2291(3) 0.3875(3) 0.0396(11) Uani 1 1 d . . . . .
C11P C 0.4854(3) 0.1538(4) 0.3466(4) 0.0525(15) Uani 1 1 d . . . . .
H11A H 0.4465 0.1625 0.3358 0.063 Uiso 1 1 calc R U . . .
H11B H 0.4904 0.1012 0.3752 0.063 Uiso 1 1 calc R U . . .
C12P C 0.5102(4) 0.1389(6) 0.2801(5) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.4935 0.0886 0.2564 0.113 Uiso 1 1 calc R U . . .
H12B H 0.5046 0.1899 0.2506 0.113 Uiso 1 1 calc R U . . .
H12C H 0.5487 0.1285 0.2901 0.113 Uiso 1 1 calc R U . . .
C13P C 0.4943(2) 0.3184(3) 0.3736(3) 0.0355(10) Uani 1 1 d . . . . .
C14P C 0.4574(2) 0.3453(3) 0.3206(3) 0.0370(10) Uani 1 1 d . . . . .
H14P H 0.4387 0.3022 0.2932 0.044 Uiso 1 1 calc R U . . .
C15P C 0.4462(2) 0.4299(4) 0.3049(3) 0.0370(10) Uani 1 1 d . . . . .
C16P C 0.4103(2) 0.4567(4) 0.2460(3) 0.0384(11) Uani 1 1 d . . . . .
C17P C 0.3830(2) 0.3957(4) 0.1948(3) 0.0463(13) Uani 1 1 d . . . . .
H17A H 0.3534 0.4265 0.1681 0.056 Uiso 1 1 calc R U . . .
H17B H 0.3672 0.3481 0.2199 0.056 Uiso 1 1 calc R U . . .
C18P C 0.4199(3) 0.3577(5) 0.1451(3) 0.0557(15) Uani 1 1 d . . . . .
H18A H 0.3995 0.3185 0.1131 0.084 Uiso 1 1 calc R U . . .
H18B H 0.4350 0.4043 0.1191 0.084 Uiso 1 1 calc R U . . .
H18C H 0.4489 0.3258 0.1710 0.084 Uiso 1 1 calc R U . . .
C01B C 0.5659(7) 0.4347(9) 0.1107(9) 0.087(4) Uani 0.5 1 d D U P A -1
C02B C 0.5948(8) 0.4332(10) 0.0490(9) 0.094(4) Uani 0.5 1 d D U P A -1
C03B C 0.6299(8) 0.3570(12) 0.0525(10) 0.096(4) Uani 0.5 1 d D U P A -1
C04B C 0.6229(7) 0.3103(9) 0.1167(9) 0.108(4) Uani 0.5 1 d D U P A -1
C05B C 0.5831(7) 0.3595(9) 0.1539(8) 0.096(4) Uani 0.5 1 d D U P A -1
C06B C 0.5824(6) 0.3657(9) 0.2267(8) 0.096(4) Uani 0.5 1 d D U P A -1
C07B C 0.5688(5) 0.4474(7) 0.2575(8) 0.089(3) Uani 0.5 1 d D U P A -1
C08B C 0.5553(5) 0.5210(8) 0.2129(7) 0.080(3) Uani 0.5 1 d D U P A -1
C09B C 0.5523(5) 0.5162(9) 0.1392(8) 0.081(4) Uani 0.5 1 d D U P A -1
C10B C 0.5677(6) 0.5961(9) 0.1090(9) 0.091(4) Uani 0.5 1 d D U P A -1
C11B C 0.5940(8) 0.5917(10) 0.0472(8) 0.092(4) Uani 0.5 1 d D U P A -1
C12B C 0.6091(6) 0.5126(11) 0.0177(7) 0.093(4) Uani 0.5 1 d D U P A -1
C13B C 0.6590(6) 0.5162(9) -0.0122(6) 0.089(4) Uani 0.5 1 d D U P A -1
C14B C 0.6942(7) 0.4438(7) -0.0131(9) 0.089(4) Uani 0.5 1 d D U P A -1
C15B C 0.6783(8) 0.3648(11) 0.0184(11) 0.090(4) Uani 0.5 1 d D U P A -1
C16B C 0.7213(7) 0.3149(10) 0.0545(9) 0.098(4) Uani 0.5 1 d D U P A -1
C17B C 0.7172(6) 0.2643(10) 0.1195(9) 0.110(4) Uani 0.5 1 d D U P A -1
C18B C 0.6675(7) 0.2619(10) 0.1493(9) 0.110(4) Uani 0.5 1 d D U P A -1
C19B C 0.6634(7) 0.2670(9) 0.2220(8) 0.114(4) Uani 0.5 1 d D U P A -1
C20B C 0.6265(6) 0.3164(10) 0.2613(8) 0.103(4) Uani 0.5 1 d D U P A -1
C21B C 0.6560(7) 0.3463(9) 0.3258(9) 0.103(4) Uani 0.5 1 d D U P A -1
C22B C 0.6390(7) 0.4269(9) 0.3553(9) 0.089(3) Uani 0.5 1 d D U P A -1
C23B C 0.5952(6) 0.4797(7) 0.3218(7) 0.080(3) Uani 0.5 1 d D U P A -1
C24B C 0.5982(6) 0.5729(9) 0.3172(8) 0.092(3) Uani 0.5 1 d D U P A -1
C25B C 0.5733(6) 0.5984(8) 0.2502(9) 0.091(4) Uani 0.5 1 d D U P A -1
C26B C 0.5882(7) 0.6697(10) 0.2134(9) 0.103(4) Uani 0.5 1 d D U P A -1
C27B C 0.5869(7) 0.6711(10) 0.1454(8) 0.098(4) Uani 0.5 1 d D U P A -1
C28B C 0.6260(7) 0.7115(9) 0.1054(10) 0.104(4) Uani 0.5 1 d D U P A -1
C29B C 0.6289(7) 0.6618(11) 0.0466(9) 0.096(4) Uani 0.5 1 d D U P A -1
C30B C 0.6800(7) 0.6656(11) 0.0258(10) 0.102(4) Uani 0.5 1 d D U P A -1
C31B C 0.6913(7) 0.5921(8) -0.0087(9) 0.095(4) Uani 0.5 1 d D U P A -1
C32B C 0.7463(6) 0.5694(9) -0.0070(8) 0.092(4) Uani 0.5 1 d D U P A -1
C33B C 0.7484(6) 0.4751(8) -0.0099(9) 0.095(4) Uani 0.5 1 d D U P A -1
C34B C 0.7936(8) 0.4275(13) 0.0276(12) 0.096(4) Uani 0.5 1 d D U P A -1
C35B C 0.7744(8) 0.3492(9) 0.0557(9) 0.102(4) Uani 0.5 1 d D U P A -1
C36B C 0.8046(6) 0.3202(10) 0.1204(8) 0.107(4) Uani 0.5 1 d D U P A -1
C37B C 0.7692(8) 0.2692(9) 0.1577(8) 0.109(4) Uani 0.5 1 d D U P A -1
C38B C 0.7683(7) 0.2670(10) 0.2317(9) 0.114(4) Uani 0.5 1 d D U P A -1
C39B C 0.7168(7) 0.2646(9) 0.2607(8) 0.115(4) Uani 0.5 1 d D U P A -1
C40B C 0.7111(7) 0.3152(9) 0.3274(8) 0.105(4) Uani 0.5 1 d D U P A -1
C41B C 0.7532(7) 0.3664(9) 0.3633(9) 0.091(4) Uani 0.5 1 d D U P A -1
C42B C 0.7350(7) 0.4449(7) 0.3945(7) 0.086(4) Uani 0.5 1 d D U P A -1
C43B C 0.6815(6) 0.4777(8) 0.3916(8) 0.086(4) Uani 0.5 1 d D U P A -1
C44B C 0.6833(6) 0.5696(9) 0.3880(8) 0.089(4) Uani 0.5 1 d D U P A -1
C45B C 0.6401(8) 0.6125(11) 0.3564(10) 0.102(4) Uani 0.5 1 d D U P A -1
C46B C 0.6506(7) 0.6858(9) 0.3169(9) 0.109(4) Uani 0.5 1 d D U P A -1
C47B C 0.6273(6) 0.7150(10) 0.2522(9) 0.108(4) Uani 0.5 1 d D U P A -1
C48B C 0.6670(7) 0.7582(10) 0.2196(8) 0.108(4) Uani 0.5 1 d D U P A -1
C49B C 0.6630(8) 0.7592(14) 0.1480(9) 0.113(4) Uani 0.5 1 d D U P A -1
C50B C 0.7123(6) 0.7584(11) 0.1234(8) 0.110(4) Uani 0.5 1 d D U P A -1
C51B C 0.7202(7) 0.7151(10) 0.0618(9) 0.104(4) Uani 0.5 1 d D U P A -1
C52B C 0.7738(7) 0.6889(9) 0.0658(8) 0.107(4) Uani 0.5 1 d D U P A -1
C53B C 0.7871(7) 0.6150(12) 0.0301(10) 0.100(4) Uani 0.5 1 d D U P A -1
C54B C 0.8305(7) 0.5724(9) 0.0664(9) 0.098(4) Uani 0.5 1 d D U P A -1
C55B C 0.8337(6) 0.4814(8) 0.0605(8) 0.089(4) Uani 0.5 1 d D U P A -1
C56B C 0.8594(6) 0.4485(7) 0.1239(8) 0.095(4) Uani 0.5 1 d D U P A -1
C57B C 0.8468(7) 0.3680(10) 0.1576(9) 0.098(4) Uani 0.5 1 d D U P A -1
C58B C 0.8483(6) 0.3627(10) 0.2298(7) 0.094(4) Uani 0.5 1 d D U P A -1
C59B C 0.8100(6) 0.3151(9) 0.2661(8) 0.106(4) Uani 0.5 1 d D U P A -1
C60B C 0.8020(7) 0.3604(10) 0.3292(8) 0.095(4) Uani 0.5 1 d D U P A -1
C61B C 0.8357(8) 0.4361(10) 0.3317(9) 0.088(4) Uani 0.5 1 d D U P A -1
C62B C 0.8189(7) 0.5121(11) 0.3644(7) 0.080(3) Uani 0.5 1 d D U P A -1
C63B C 0.7703(6) 0.5172(8) 0.3928(6) 0.085(4) Uani 0.5 1 d D U P A -1
C64B C 0.7388(7) 0.5927(8) 0.3890(8) 0.091(4) Uani 0.5 1 d D U P A -1
C65B C 0.7485(7) 0.6652(9) 0.3565(9) 0.095(4) Uani 0.5 1 d D U P A -1
C66B C 0.7050(7) 0.7098(10) 0.3239(8) 0.098(4) Uani 0.5 1 d D U P A -1
C67B C 0.7150(6) 0.7553(10) 0.2629(9) 0.109(4) Uani 0.5 1 d D U P A -1
C68B C 0.7643(7) 0.7556(10) 0.2358(8) 0.104(4) Uani 0.5 1 d D U P A -1
C69B C 0.7606(7) 0.7583(9) 0.1648(8) 0.103(4) Uani 0.5 1 d D U P A -1
C70B C 0.7986(6) 0.7159(9) 0.1300(8) 0.104(4) Uani 0.5 1 d D U P A -1
C71B C 0.8396(7) 0.6722(9) 0.1655(9) 0.101(4) Uani 0.5 1 d D U P A -1
C72B C 0.8547(7) 0.5974(8) 0.1335(9) 0.094(4) Uani 0.5 1 d D U P A -1
C73B C 0.8724(6) 0.5209(8) 0.1692(7) 0.088(4) Uani 0.5 1 d D U P A -1
C74B C 0.8732(7) 0.5175(10) 0.2435(9) 0.085(4) Uani 0.5 1 d D U P A -1
C75B C 0.8637(7) 0.4380(10) 0.2714(10) 0.085(4) Uani 0.5 1 d D U P A -1
C76B C 0.8597(6) 0.5952(9) 0.2724(9) 0.085(4) Uani 0.5 1 d D U P A -1
C77B C 0.8414(8) 0.6716(9) 0.2355(8) 0.090(4) Uani 0.5 1 d D U P A -1
C78B C 0.8031(7) 0.7113(8) 0.2748(9) 0.097(4) Uani 0.5 1 d D U P A -1
C79B C 0.7978(7) 0.6629(9) 0.3337(8) 0.086(4) Uani 0.5 1 d D U P A -1
C80B C 0.8329(7) 0.5897(9) 0.3327(8) 0.080(4) Uani 0.5 1 d D U P A -1
U6 U 0.7678(5) 0.5707(7) 0.1697(6) 0.119(3) Uani 0.083(2) 1 d . U P B 3
U10 U 0.7154(4) 0.5000 0.0957(3) 0.078(2) Uani 0.110(4) 2 d S TU P C 4
U1 U 0.6843(3) 0.5170(7) 0.2732(3) 0.113(3) Uani 0.195(2) 1 d . U P A 5
U3 U 0.6644(3) 0.4382(5) 0.2383(6) 0.102(2) Uani 0.124(2) 1 d . U P D 6
U2 U 0.7435(3) 0.5121(6) 0.10550(19) 0.086(2) Uani 0.195(2) 1 d . U P A 7
U4 U 0.7690(4) 0.5469(7) 0.1400(7) 0.115(3) Uani 0.124(2) 1 d . U P D 8
U7 U 0.7097(5) 0.5000 0.2861(4) 0.093(3) Uani 0.085(4) 2 d S TU P E 9
U5 U 0.6524(5) 0.4432(10) 0.2093(7) 0.127(3) Uani 0.083(2) 1 d . U P B 10
U8 U 0.7381(8) 0.5674(15) 0.1246(11) 0.114(4) Uani 0.0427(19) 1 d . U P E 11
U9 U 0.6748(12) 0.5000 0.2604(13) 0.157(8) Uani 0.110(4) 2 d S TU P C 12
Cl01 Cl 0.6673(2) 0.9877(13) 0.2956(3) 0.412(7) Uani 1 1 d G . . . .
Cl02 Cl 0.74443(17) 1.0075(14) 0.1927(3) 0.119(3) Uani 0.5 1 d G . P . .
Cl03 Cl 0.6301(2) 0.9817(14) 0.1487(3) 0.566(19) Uani 1 1 d G . . . .
C21S C 0.6781(2) 1.0252(8) 0.2121(4) 0.088(6) Uani 0.5 1 d G . P . .
H21S H 0.6732 1.0951 0.2117 0.106 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N01 Ni01 N03 177.6(3) . .
N01 Ni01 N02 90.03(11) . .
N03 Ni01 N02 89.91(11) . .
N01 Ni01 N02 90.03(11) . 6_565
N03 Ni01 N02 89.91(11) . 6_565
N02 Ni01 N02 177.0(3) . 6_565
N01 Ni01 C23B 93.0(3) . .
N03 Ni01 C23B 84.6(4) . .
N02 Ni01 C23B 82.0(3) . .
N02 Ni01 C23B 95.0(3) 6_565 .
C13P N02 C06P 104.3(4) . .
C13P N02 Ni01 128.1(3) . .
C06P N02 Ni01 127.6(3) . .
C15P N03 C15P 104.9(6) 6_565 .
C15P N03 Ni01 127.5(3) 6_565 .
C15P N03 Ni01 127.5(3) . .
C04P N01 C04P 104.3(5) 6_565 .
C04P N01 Ni01 127.8(3) 6_565 .
C04P N01 Ni01 127.8(3) . .
C03P C02P C01 111.2(5) . .
C03P C03P C04P 106.6(3) 6_565 .
C03P C03P C02P 128.6(3) 6_565 .
C04P C03P C02P 124.5(5) . .
N01 C04P C05P 125.3(4) . .
N01 C04P C03P 111.3(4) . .
C05P C04P C03P 123.4(5) . .
C06P C05P C04P 124.0(4) . .
C05P C06P N02 125.2(5) . .
C05P C06P C07P 123.3(4) . .
N02 C06P C07P 111.4(4) . .
C10P C07P C06P 106.7(4) . .
C10P C07P C08P 127.9(5) . .
C06P C07P C08P 125.4(5) . .
C07P C08P C09P 112.6(5) . .
C07P C10P C13P 105.9(5) . .
C07P C10P C11P 128.7(5) . .
C13P C10P C11P 125.4(5) . .
C10P C11P C12P 114.5(6) . .
N02 C13P C14P 124.5(5) . .
N02 C13P C10P 111.6(4) . .
C14P C13P C10P 123.8(5) . .
C15P C14P C13P 124.2(5) . .
N03 C15P C14P 125.7(4) . .
N03 C15P C16P 111.0(5) . .
C14P C15P C16P 123.3(5) . .
C16P C16P C15P 106.6(3) 6_565 .
C16P C16P C17P 129.3(3) 6_565 .
C15P C16P C17P 124.0(5) . .
C16P C17P C18P 113.8(5) . .
C09B C01B C02B 119.2(13) . .
C09B C01B C05B 122.8(14) . .
C02B C01B C05B 108.4(8) . .
C12B C02B C01B 120.0(13) . .
C12B C02B C03B 122.3(15) . .
C01B C02B C03B 108.5(8) . .
C15B C03B C04B 127.5(17) . .
C15B C03B C02B 116.0(15) . .
C04B C03B C02B 108.2(8) . .
C18B C04B C03B 118.6(13) . .
C18B C04B C05B 125.1(13) . .
C03B C04B C05B 107.6(7) . .
C06B C05B C01B 118.9(12) . .
C06B C05B C04B 126.2(14) . .
C01B C05B C04B 107.3(7) . .
C05B C06B C07B 119.7(13) . .
C05B C06B C20B 110.1(14) . .
C07B C06B C20B 117.5(13) . .
C23B C07B C08B 107.9(7) . .
C23B C07B C06B 123.5(12) . .
C08B C07B C06B 119.1(12) . .
C09B C08B C25B 121.9(11) . .
C09B C08B C07B 123.1(10) . .
C25B C08B C07B 107.7(8) . .
C08B C09B C01B 116.2(13) . .
C08B C09B C10B 112.0(13) . .
C01B C09B C10B 121.0(14) . .
C27B C10B C11B 107.4(8) . .
C27B C10B C09B 126.2(13) . .
C11B C10B C09B 117.9(12) . .
C29B C11B C12B 118.4(15) . .
C29B C11B C10B 108.1(8) . .
C12B C11B C10B 123.0(13) . .
C11B C12B C02B 118.6(16) . .
C11B C12B C13B 114.1(15) . .
C02B C12B C13B 118.1(15) . .
C31B C13B C14B 107.4(8) . .
C31B C13B C12B 121.8(13) . .
C14B C13B C12B 122.7(13) . .
C13B C14B C15B 117.6(14) . .
C13B C14B C33B 108.5(8) . .
C15B C14B C33B 124.5(14) . .
C14B C15B C16B 115.8(16) . .
C14B C15B C03B 123.2(16) . .
C16B C15B C03B 110.4(18) . .
C35B C16B C15B 117.1(15) . .
C35B C16B C17B 108.6(8) . .
C15B C16B C17B 125.4(16) . .
C18B C17B C37B 125.0(13) . .
C18B C17B C16B 119.4(14) . .
C37B C17B C16B 106.1(8) . .
C17B C18B C19B 123.4(15) . .
C17B C18B C04B 118.6(13) . .
C19B C18B C04B 106.3(14) . .
C18B C19B C20B 130.7(13) . .
C18B C19B C39B 110.9(13) . .
C20B C19B C39B 109.5(8) . .
C06B C20B C21B 121.9(12) . .
C06B C20B C19B 121.3(11) . .
C21B C20B C19B 108.6(7) . .
C22B C21B C40B 125.9(13) . .
C22B C21B C20B 117.8(14) . .
C40B C21B C20B 108.1(7) . .
C43B C22B C21B 115.2(14) . .
C43B C22B C23B 113.5(12) . .
C21B C22B C23B 122.3(15) . .
C24B C23B C07B 108.2(8) . .
C24B C23B C22B 122.6(11) . .
C07B C23B C22B 116.9(11) . .
C24B C23B Ni01 88.3(7) . .
C07B C23B Ni01 110.9(6) . .
C22B C23B Ni01 105.6(9) . .
U1 C23B Ni01 151.2(6) . .
C45B C24B C25B 128.1(14) . .
C45B C24B C23B 116.7(13) . .
C25B C24B C23B 107.8(8) . .
C26B C25B C24B 124.7(13) . .
C26B C25B C08B 119.0(14) . .
C24B C25B C08B 108.3(8) . .
C27B C26B C47B 119.5(17) . .
C27B C26B C25B 123.2(15) . .
C47B C26B C25B 109.6(15) . .
C26B C27B C10B 117.5(13) . .
C26B C27B C28B 126.2(15) . .
C10B C27B C28B 107.4(8) . .
C29B C28B C49B 134.4(16) . .
C29B C28B C27B 107.2(8) . .
C49B C28B C27B 110.8(16) . .
C30B C29B C28B 110.0(16) . .
C30B C29B C11B 129.6(14) . .
C28B C29B C11B 110.0(8) . .
C31B C30B C29B 110.5(14) . .
C31B C30B C51B 121.9(17) . .
C29B C30B C51B 121.4(18) . .
C30B C31B C13B 124.6(14) . .
C30B C31B C32B 116.2(14) . .
C13B C31B C32B 110.0(8) . .
C53B C32B C31B 123.5(15) . .
C53B C32B C33B 119.9(14) . .
C31B C32B C33B 106.6(8) . .
C14B C33B C32B 107.4(8) . .
C14B C33B C34B 121.8(14) . .
C32B C33B C34B 120.5(13) . .
C55B C34B C35B 125.2(17) . .
C55B C34B C33B 114.0(16) . .
C35B C34B C33B 110.0(16) . .
C34B C35B C16B 130.8(15) . .
C34B C35B C36B 114.9(15) . .
C16B C35B C36B 107.5(8) . .
C57B C36B C37B 119.4(13) . .
C57B C36B C35B 124.7(13) . .
C37B C36B C35B 107.9(8) . .
C36B C37B C17B 109.9(8) . .
C36B C37B C38B 126.0(13) . .
C17B C37B C38B 114.5(14) . .
C59B C38B C37B 112.5(13) . .
C59B C38B C39B 118.4(15) . .
C37B C38B C39B 119.1(13) . .
C38B C39B C19B 126.6(10) . .
C38B C39B C40B 118.2(12) . .
C19B C39B C40B 105.5(7) . .
C41B C40B C21B 118.4(13) . .
C41B C40B C39B 124.5(12) . .
C21B C40B C39B 108.3(7) . .
C40B C41B C42B 114.6(14) . .
C40B C41B C60B 110.6(16) . .
C42B C41B C60B 124.0(14) . .
C63B C42B C43B 107.6(8) . .
C63B C42B C41B 115.1(13) . .
C43B C42B C41B 127.7(12) . .
C44B C43B C42B 108.8(8) . .
C44B C43B C22B 122.8(11) . .
C42B C43B C22B 118.0(11) . .
C45B C44B C43B 118.6(13) . .
C45B C44B C64B 127.7(14) . .
C43B C44B C64B 106.4(8) . .
C44B C45B C24B 124.2(16) . .
C44B C45B C46B 117.2(17) . .
C24B C45B C46B 103.1(15) . .
C45B C46B C66B 112.9(15) . .
C45B C46B C47B 131.5(15) . .
C66B C46B C47B 108.4(7) . .
C26B C47B C48B 119.6(15) . .
C26B C47B C46B 122.8(14) . .
C48B C47B C46B 107.9(8) . .
C49B C48B C47B 118.4(14) . .
C49B C48B C67B 125.4(12) . .
C47B C48B C67B 108.5(8) . .
C50B C49B C48B 111.8(14) . .
C50B C49B C28B 111.0(14) . .
C48B C49B C28B 124.7(17) . .
C49B C50B C69B 124.3(11) . .
C49B C50B C51B 120.7(12) . .
C69B C50B C51B 107.9(8) . .
C52B C51B C30B 120.8(15) . .
C52B C51B C50B 107.7(8) . .
C30B C51B C50B 122.3(15) . .
C53B C52B C51B 119.0(14) . .
C53B C52B C70B 125.5(15) . .
C51B C52B C70B 107.7(8) . .
C32B C53B C52B 118.4(16) . .
C32B C53B C54B 121.4(16) . .
C52B C53B C54B 110.2(17) . .
C53B C54B C55B 118.3(14) . .
C53B C54B C72B 124.8(15) . .
C55B C54B C72B 108.5(8) . .
C34B C55B C54B 125.5(13) . .
C34B C55B C56B 115.1(13) . .
C54B C55B C56B 108.0(8) . .
C55B C56B C73B 107.9(8) . .
C55B C56B C57B 126.4(12) . .
C73B C56B C57B 115.7(12) . .
C58B C57B C36B 115.2(13) . .
C58B C57B C56B 120.9(14) . .
C36B C57B C56B 113.3(14) . .
C57B C58B C59B 124.2(12) . .
C57B C58B C75B 119.4(12) . .
C59B C58B C75B 106.9(8) . .
C38B C59B C58B 122.5(12) . .
C38B C59B C60B 120.5(12) . .
C58B C59B C60B 108.7(7) . .
C61B C60B C59B 107.1(8) . .
C61B C60B C41B 116.7(13) . .
C59B C60B C41B 127.8(13) . .
C62B C61B C75B 122.9(15) . .
C62B C61B C60B 119.3(15) . .
C75B C61B C60B 108.8(8) . .
C63B C62B C80B 112.9(15) . .
C63B C62B C61B 122.4(16) . .
C80B C62B C61B 114.5(16) . .
C62B C63B C64B 122.4(12) . .
C62B C63B C42B 122.3(11) . .
C64B C63B C42B 107.7(8) . .
C65B C64B C63B 126.9(14) . .
C65B C64B C44B 115.3(13) . .
C63B C64B C44B 109.5(8) . .
C64B C65B C79B 110.5(14) . .
C64B C65B C66B 117.8(15) . .
C79B C65B C66B 124.3(18) . .
C65B C66B C46B 128.6(14) . .
C65B C66B C67B 115.6(14) . .
C46B C66B C67B 107.3(8) . .
C68B C67B C48B 120.9(12) . .
C68B C67B C66B 123.6(13) . .
C48B C67B C66B 107.9(8) . .
C78B C68B C69B 123.3(14) . .
C78B C68B C67B 113.6(15) . .
C69B C68B C67B 114.0(15) . .
C68B C69B C70B 119.6(12) . .
C68B C69B C50B 123.5(12) . .
C70B C69B C50B 108.6(8) . .
C71B C70B C69B 120.5(12) . .
C71B C70B C52B 123.5(11) . .
C69B C70B C52B 108.0(8) . .
C77B C71B C70B 117.6(16) . .
C77B C71B C72B 117.5(15) . .
C70B C71B C72B 114.3(14) . .
C71B C72B C73B 124.1(14) . .
C71B C72B C54B 121.6(15) . .
C73B C72B C54B 107.7(8) . .
C72B C73B C56B 107.8(8) . .
C72B C73B C74B 119.6(12) . .
C56B C73B C74B 124.4(11) . .
C75B C74B C76B 123.9(18) . .
C75B C74B C73B 116.2(14) . .
C76B C74B C73B 113.3(14) . .
C74B C75B C61B 117.5(16) . .
C74B C75B C58B 123.1(15) . .
C61B C75B C58B 108.5(8) . .
C74B C76B C80B 116.2(14) . .
C74B C76B C77B 126.2(14) . .
C80B C76B C77B 108.1(8) . .
C71B C77B C78B 125.2(16) . .
C71B C77B C76B 119.0(13) . .
C78B C77B C76B 106.7(8) . .
C68B C78B C79B 127.8(14) . .
C68B C78B C77B 113.7(14) . .
C79B C78B C77B 109.5(8) . .
C65B C79B C78B 114.9(14) . .
C65B C79B C80B 127.3(12) . .
C78B C79B C80B 108.0(8) . .
C62B C80B C76B 124.9(13) . .
C62B C80B C79B 119.3(14) . .
C76B C80B C79B 107.8(8) . .
C44B U1 C43B 34.8(4) . .
C44B U1 C22B 62.6(6) . .
C43B U1 C22B 34.6(4) . .
C44B U1 C45B 32.1(4) . .
C43B U1 C45B 58.4(5) . .
C22B U1 C45B 70.0(6) . .
C44B U1 C24B 58.9(5) . .
C43B U1 C24B 70.0(5) . .
C22B U1 C24B 61.2(5) . .
C45B U1 C24B 31.6(4) . .
C44B U1 C23B 69.2(5) . .
C43B U1 C23B 58.8(5) . .
C22B U1 C23B 33.7(4) . .
C45B U1 C23B 56.4(5) . .
C24B U1 C23B 32.8(4) . .
C33B U2 C32B 36.2(4) . .
C33B U2 C34B 36.1(5) . .
C32B U2 C34B 64.1(7) . .
C33B U2 C53B 61.4(6) . .
C32B U2 C53B 33.1(4) . .
C34B U2 C53B 72.2(8) . .
C33B U2 C55B 59.5(5) . .
C32B U2 C55B 69.3(5) . .
C34B U2 C55B 32.8(4) . .
C53B U2 C55B 57.4(6) . .
C33B U2 C54B 71.1(6) . .
C32B U2 C54B 59.1(5) . .
C34B U2 C54B 60.4(6) . .
C53B U2 C54B 32.3(4) . .
C55B U2 C54B 32.2(4) . .
Cl02 C21S Cl03 112.6 . .
Cl02 C21S Cl01 112.1 . .
Cl03 C21S Cl01 111.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 N01 1.963(6) .
Ni01 N03 1.968(6) .
Ni01 N02 1.971(4) .
Ni01 N02 1.971(4) 6_565
Ni01 C23B 2.790(14) .
N02 C13P 1.374(6) .
N02 C06P 1.383(6) .
N03 C15P 1.371(6) 6_565
N03 C15P 1.371(6) .
N01 C04P 1.370(6) 6_565
N01 C04P 1.370(6) .
C01 C02P 1.525(10) .
C02P C03P 1.507(7) .
C03P C03P 1.344(12) 6_565
C03P C04P 1.438(7) .
C04P C05P 1.390(7) .
C05P C06P 1.366(7) .
C06P C07P 1.433(7) .
C07P C10P 1.370(8) .
C07P C08P 1.498(7) .
C08P C09P 1.536(10) .
C10P C13P 1.445(7) .
C10P C11P 1.495(8) .
C11P C12P 1.510(13) .
C13P C14P 1.385(7) .
C14P C15P 1.370(8) .
C15P C16P 1.453(7) .
C16P C16P 1.344(12) 6_565
C16P C17P 1.492(7) .
C17P C18P 1.523(10) .
C01B C09B 1.436(15) .
C01B C02B 1.463(17) .
C01B C05B 1.478(15) .
C02B C12B 1.437(16) .
C02B C03B 1.473(17) .
C03B C15B 1.45(2) .
C03B C04B 1.471(14) .
C04B C18B 1.446(13) .
C04B C05B 1.498(14) .
C05B C06B 1.426(14) .
C06B C07B 1.455(16) .
C06B C20B 1.460(13) .
C07B C23B 1.452(13) .
C07B C08B 1.455(13) .
C08B C09B 1.434(16) .
C08B C25B 1.452(16) .
C09B C10B 1.441(16) .
C10B C27B 1.421(13) .
C10B C11B 1.432(13) .
C11B C29B 1.397(16) .
C11B C12B 1.421(16) .
C12B C13B 1.433(16) .
C13B C31B 1.426(16) .
C13B C14B 1.430(13) .
C14B C15B 1.44(2) .
C14B C33B 1.442(15) .
C15B C16B 1.455(17) .
C16B C35B 1.436(17) .
C16B C17B 1.503(17) .
C17B C18B 1.427(13) .
C17B C37B 1.444(13) .
C18B C19B 1.434(12) .
C19B C20B 1.471(12) .
C19B C39B 1.476(16) .
C20B C21B 1.472(12) .
C21B C22B 1.458(13) .
C21B C40B 1.464(12) .
C22B C43B 1.454(16) .
C22B C23B 1.472(16) .
C22B U1 2.483(18) .
C23B C24B 1.451(16) .
C23B U1 2.579(16) .
C24B C45B 1.384(17) .
C24B C25B 1.450(16) .
C24B U1 2.554(17) .
C25B C26B 1.389(17) .
C26B C27B 1.324(16) .
C26B C47B 1.374(17) .
C27B C28B 1.455(14) .
C28B C29B 1.391(16) .
C28B C49B 1.398(11) .
C29B C30B 1.383(15) .
C30B C31B 1.367(15) .
C30B C51B 1.403(16) .
C31B C32B 1.423(17) .
C32B C53B 1.391(17) .
C32B C33B 1.463(17) .
C32B U2 2.375(16) .
C33B C34B 1.49(2) .
C33B U2 2.339(17) .
C34B C55B 1.416(16) .
C34B C35B 1.43(3) .
C34B U2 2.45(2) .
C35B C36B 1.479(16) .
C36B C57B 1.431(12) .
C36B C37B 1.440(12) .
C37B C38B 1.445(13) .
C38B C59B 1.403(13) .
C38B C39B 1.462(13) .
C39B C40B 1.538(17) .
C40B C41B 1.449(13) .
C41B C42B 1.454(16) .
C41B C60B 1.452(14) .
C42B C63B 1.432(16) .
C42B C43B 1.433(13) .
C43B C44B 1.428(17) .
C43B U1 2.396(16) .
C44B C45B 1.368(17) .
C44B C64B 1.437(17) .
C44B U1 2.386(15) .
C45B C46B 1.411(12) .
C45B U1 2.53(2) .
C46B C66B 1.410(11) .
C46B C47B 1.414(10) .
C47B C48B 1.403(12) .
C48B C49B 1.391(15) .
C48B C67B 1.407(16) .
C49B C50B 1.370(15) .
C50B C69B 1.393(16) .
C50B C51B 1.407(17) .
C51B C52B 1.401(13) .
C52B C53B 1.398(18) .
C52B C70B 1.409(13) .
C53B C54B 1.405(17) .
C53B U2 2.495(19) .
C54B C55B 1.419(16) .
C54B C72B 1.443(17) .
C54B U2 2.560(17) .
C55B C56B 1.433(13) .
C55B U2 2.552(16) .
C56B C73B 1.447(13) .
C56B C57B 1.461(16) .
C57B C58B 1.410(15) .
C58B C59B 1.449(12) .
C58B C75B 1.453(16) .
C59B C60B 1.450(13) .
C60B C61B 1.445(13) .
C61B C62B 1.421(16) .
C61B C75B 1.429(17) .
C62B C63B 1.39(2) .
C62B C80B 1.412(16) .
C63B C64B 1.411(16) .
C64B C65B 1.326(17) .
C65B C79B 1.355(16) .
C65B C66B 1.396(11) .
C66B C67B 1.425(14) .
C67B C68B 1.392(12) .
C68B C78B 1.364(14) .
C68B C69B 1.381(13) .
C69B C70B 1.387(11) .
C70B C71B 1.366(17) .
C71B C77B 1.362(18) .
C71B C72B 1.388(16) .
C72B C73B 1.425(16) .
C73B C74B 1.449(17) .
C74B C75B 1.38(2) .
C74B C76B 1.386(15) .
C76B C80B 1.414(13) .
C76B C77B 1.439(16) .
C77B C78B 1.425(12) .
C78B C79B 1.391(16) .
C79B C80B 1.437(16) .
U6 U6 2.19(2) 6_565
U6 U5 3.653(12) .
U10 U9 3.46(2) .
U1 U1 0.53(2) 6_565
U1 U2 3.723(6) .
U3 U3 1.916(15) 6_565
U3 U4 3.793(7) .
U4 U4 1.45(2) 6_565
U7 U8 3.460(18) .
U5 U5 1.76(3) 6_565
U8 U8 2.09(5) 6_565
Cl01 Cl01 0.38(4) 6_575
Cl01 C21S 1.690(3) 6_575
Cl01 C21S 1.7762 .
Cl02 Cl02 0.23(4) 6_575
Cl02 C21S 1.7647 .
Cl03 C21S 1.7762 .
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 0.000 298 106 ' '
2 0.567 0.000 0.375 7 1 ' '
3 0.433 0.000 0.432 8 0 ' '
4 0.567 0.000 0.568 8 0 ' '
5 0.433 0.000 0.625 7 1 ' '
6 0.000 0.500 0.000 298 106 ' '
7 0.067 0.500 0.375 7 1 ' '
8 0.933 0.500 0.432 8 0 ' '
9 0.067 0.500 0.568 8 0 ' '
10 0.933 0.500 0.625 7 1 ' '
