#------------------------------------------------------------------------------
#$Date: 2019-03-27 01:30:51 +0200 (Wed, 27 Mar 2019) $
#$Revision: 214354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550798.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_1550798
loop_
_publ_author_name
'Pan, Changwang'
'Shen, Wangqiang'
'Yang, Le'
'Bao, Lipiao'
'Wei, Zhan'
'Jin, Peng'
'Fang, Hongyun'
'Xie, Yun-Peng'
'Akasaka, Takeshi'
'Lu, Xing'
_publ_section_title
;
 Crystallographic Characterization of Y2C2n (2n = 82, 88-94): Direct Y-Y
 Bonding and Cage-Dependent Cluster Evolution
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00941H
_journal_year                    2019
_chemical_formula_sum            'C118 H44 Cl0 N4 Ni S0 Y2'
_chemical_formula_weight         1754.10
_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
;
2017-12-19 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2629(12)
_cell_length_b                   15.5570(7)
_cell_length_c                   19.4478(9)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.333
_cell_measurement_theta_min      2.752
_cell_volume                     7619.1(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60067
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     1108
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1068P)²+20.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6343
_reflns_number_total             8168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           y2c3vc82
_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               1550798
_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   0.530
_shelx_estimated_absorpt_t_max   0.612
_platon_squeeze_void_probe_radius 1.20
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
C14 C 0.8172(3) 0.500000 0.3690(4) 0.080(2) Uani 1 2 d DS TU P . .
C34 C 0.7674(4) 0.500000 0.3996(3) 0.083(2) Uani 1 2 d DS TU P A .
C45 C 0.6731(5) 0.500000 -0.0191(4) 0.100(3) Uani 1 2 d DS TU P . .
C66 C 0.6209(4) 0.500000 0.0040(5) 0.103(3) Uani 1 2 d DS TU P A .
C26 C 0.7780(8) 0.6865(10) 0.0760(9) 0.111(5) Uani 0.5 1 d D U P A -1
C30 C 0.7968(6) 0.7041(7) 0.2855(6) 0.064(3) Uani 0.5 1 d . U P A -1
C54 C 0.6462(5) 0.6550(12) 0.3317(9) 0.100(5) Uani 0.5 1 d D U P A -1
C1 C 0.8774(4) 0.5255(10) 0.1757(8) 0.093(4) Uani 0.5 1 d . U P A -1
C2 C 0.8761(4) 0.5176(13) 0.2450(7) 0.085(5) Uani 0.5 1 d . U P A -1
C3 C 0.8661(11) 0.4423(16) 0.2728(15) 0.103(6) Uani 0.5 1 d . U P A -1
C4 C 0.8560(8) 0.3715(14) 0.2287(14) 0.103(5) Uani 0.5 1 d . U P A -1
C5 C 0.8529(8) 0.3702(16) 0.1623(14) 0.100(5) Uani 0.5 1 d . U P A -1
C6 C 0.8662(5) 0.4522(12) 0.1302(10) 0.093(4) Uani 0.5 1 d . U P A -1
C7 C 0.8408(6) 0.4834(16) 0.0647(9) 0.102(5) Uani 0.5 1 d . U P A -1
C8 C 0.8387(8) 0.5722(14) 0.0750(10) 0.113(5) Uani 0.5 1 d . U P A -1
C9 C 0.8579(10) 0.6008(18) 0.1381(11) 0.102(5) Uani 0.5 1 d . U P A -1
C10 C 0.8377(9) 0.6730(14) 0.1780(12) 0.107(5) Uani 0.5 1 d . U P A -1
C11 C 0.8439(9) 0.6626(13) 0.2427(11) 0.082(5) Uani 0.5 1 d . U P A -1
C12 C 0.8598(8) 0.5885(11) 0.2834(11) 0.071(4) Uani 0.5 1 d . U P A -1
C13 C 0.8329(10) 0.5808(12) 0.3426(12) 0.060(4) Uani 0.5 1 d . U P A -1
C15 C 0.8350(13) 0.4304(15) 0.3317(15) 0.095(6) Uani 0.5 1 d D U P A -1
C16 C 0.8068(10) 0.3512(17) 0.3253(13) 0.109(7) Uani 0.5 1 d D U P A -1
C17 C 0.8188(9) 0.3117(14) 0.2614(15) 0.109(6) Uani 0.5 1 d . U P A -1
C18 C 0.7795(9) 0.2651(11) 0.2189(15) 0.118(5) Uani 0.5 1 d . U P A -1
C19 C 0.7826(7) 0.2704(12) 0.1498(13) 0.102(6) Uani 0.5 1 d D U P A -1
C20 C 0.8170(6) 0.3291(11) 0.1138(10) 0.104(5) Uani 0.5 1 d D U P A -1
C21 C 0.7883(7) 0.3495(13) 0.0511(10) 0.107(5) Uani 0.5 1 d D U P A -1
C22 C 0.8025(8) 0.4327(14) 0.0284(10) 0.100(5) Uani 0.5 1 d . U P A -1
C23 C 0.7606(5) 0.4761(8) -0.0095(8) 0.105(5) Uani 0.5 1 d D U P A -1
C24 C 0.7566(5) 0.5695(7) -0.0053(7) 0.090(4) Uani 0.5 1 d D U P A -1
C25 C 0.7969(9) 0.6108(13) 0.0392(11) 0.113(6) Uani 0.5 1 d D U P A -1
C27 C 0.8042(13) 0.7117(18) 0.1388(16) 0.118(6) Uani 0.5 1 d . U P A -1
C28 C 0.7570(8) 0.7527(9) 0.1731(9) 0.094(4) Uani 0.5 1 d . U P A -1
C29 C 0.7588(8) 0.7446(12) 0.2487(10) 0.085(4) Uani 0.5 1 d . U P A -1
C31 C 0.7950(7) 0.6556(12) 0.3403(9) 0.058(3) Uani 0.5 1 d . U P A -1
C32 C 0.7395(8) 0.6430(16) 0.3673(10) 0.075(4) Uani 0.5 1 d . U P A -1
C33 C 0.7266(8) 0.5640(14) 0.3952(10) 0.092(5) Uani 0.5 1 d . U P A -1
C35 C 0.7429(8) 0.4158(12) 0.3935(11) 0.103(5) Uani 0.5 1 d D U P A -1
C36 C 0.7570(10) 0.3471(14) 0.3559(11) 0.098(6) Uani 0.5 1 d D U P A -1
C37 C 0.7176(8) 0.2907(12) 0.3165(9) 0.108(5) Uani 0.5 1 d D U P A -1
C38 C 0.7294(8) 0.2512(12) 0.2537(10) 0.106(6) Uani 0.5 1 d D U P A -1
C39 C 0.6819(6) 0.2419(8) 0.2086(8) 0.102(5) Uani 0.5 1 d D U P A -1
C40 C 0.6808(7) 0.2548(11) 0.1355(10) 0.097(5) Uani 0.5 1 d D U P A -1
C41 C 0.7327(6) 0.2632(11) 0.1107(10) 0.098(5) Uani 0.5 1 d D U P A -1
C42 C 0.7359(6) 0.3167(11) 0.0508(9) 0.090(5) Uani 0.5 1 d D U P A -1
C43 C 0.6925(9) 0.3639(14) 0.0162(11) 0.082(4) Uani 0.5 1 d . U P A -1
C44 C 0.7112(5) 0.4339(10) -0.0116(13) 0.108(5) Uani 0.5 1 d D U P A -1
C46 C 0.6993(6) 0.5839(9) -0.0126(13) 0.116(5) Uani 0.5 1 d D U P A -1
C47 C 0.6846(11) 0.6563(13) 0.0276(11) 0.109(6) Uani 0.5 1 d D U P A -1
C48 C 0.7216(8) 0.7079(11) 0.0681(10) 0.108(5) Uani 0.5 1 d D U P A -1
C49 C 0.7080(11) 0.7485(15) 0.1275(13) 0.108(6) Uani 0.5 1 d . U P A -1
C50 C 0.6561(9) 0.7383(11) 0.1606(12) 0.114(5) Uani 0.5 1 d . U P A -1
C51 C 0.6548(7) 0.7360(13) 0.2265(9) 0.113(5) Uani 0.5 1 d D U P A -1
C52 C 0.7060(6) 0.7433(11) 0.2726(8) 0.089(4) Uani 0.5 1 d D U P A -1
C53 C 0.7004(5) 0.6892(11) 0.3345(8) 0.084(4) Uani 0.5 1 d D U P A -1
C55 C 0.6338(6) 0.5695(13) 0.3514(9) 0.091(4) Uani 0.5 1 d . U P A -1
C56 C 0.6798(7) 0.5248(11) 0.3912(9) 0.087(5) Uani 0.5 1 d . U P A -1
C57 C 0.6777(9) 0.4339(12) 0.3831(10) 0.087(4) Uani 0.5 1 d . U P A -1
C58 C 0.6444(9) 0.3911(13) 0.3437(12) 0.120(6) Uani 0.5 1 d D U P A -1
C59 C 0.6623(8) 0.3104(10) 0.3137(9) 0.117(5) Uani 0.5 1 d D U P A -1
C60 C 0.6409(7) 0.2717(13) 0.2509(9) 0.131(6) Uani 0.5 1 d D U P A -1
C61 C 0.5996(7) 0.3113(10) 0.2175(8) 0.142(6) Uani 0.5 1 d D U P A -1
C62 C 0.5941(6) 0.3162(11) 0.1451(8) 0.111(5) Uani 0.5 1 d D U P A -1
C63 C 0.6364(6) 0.2950(9) 0.0994(7) 0.074(3) Uani 0.5 1 d D U P A -1
C64 C 0.6413(6) 0.3508(10) 0.0451(8) 0.060(3) Uani 0.5 1 d . U P A -1
C65 C 0.6056(7) 0.4187(8) 0.0309(10) 0.080(4) Uani 0.5 1 d D U P A -1
C67 C 0.5971(10) 0.5704(9) 0.0387(13) 0.116(6) Uani 0.5 1 d D U P A -1
C68 C 0.6237(9) 0.6491(15) 0.0539(12) 0.119(6) Uani 0.5 1 d D U P A -1
C69 C 0.6173(8) 0.6903(14) 0.1183(12) 0.119(6) Uani 0.5 1 d D U P A -1
C70 C 0.5760(5) 0.6489(9) 0.1555(7) 0.089(5) Uani 0.5 1 d D U P A -1
C71 C 0.5789(8) 0.6421(12) 0.2268(8) 0.113(5) Uani 0.5 1 d D U P A -1
C72 C 0.6190(5) 0.6861(11) 0.2698(7) 0.098(4) Uani 0.5 1 d D U P A -1
C73 C 0.5668(4) 0.5597(11) 0.2511(7) 0.102(4) Uani 0.5 1 d D U P A -1
C74 C 0.5959(5) 0.5198(13) 0.3125(8) 0.099(5) Uani 0.5 1 d . U P A -1
C75 C 0.5988(7) 0.4281(12) 0.3082(10) 0.118(5) Uani 0.5 1 d D U P A -1
C76 C 0.5770(8) 0.3828(12) 0.2506(9) 0.133(6) Uani 0.5 1 d D U P A -1
C77 C 0.5506(7) 0.4295(10) 0.1953(9) 0.134(6) Uani 0.5 1 d D U P A -1
C78 C 0.5599(7) 0.3884(11) 0.1307(8) 0.126(5) Uani 0.5 1 d D U P A -1
C79 C 0.5650(5) 0.4345(8) 0.0767(8) 0.106(5) Uani 0.5 1 d D U P A -1
C80 C 0.5593(7) 0.5282(8) 0.0791(9) 0.155(6) Uani 0.5 1 d D U P A -1
C81 C 0.5518(6) 0.5680(9) 0.1329(8) 0.125(5) Uani 0.5 1 d D U P A -1
C82 C 0.5449(5) 0.5182(10) 0.1937(7) 0.122(5) Uani 0.5 1 d D U P A -1
C83 C 0.41649(16) 0.3576(3) 0.14768(18) 0.0437(9) Uani 1 1 d . . . B 2
H83A H 0.394586 0.324341 0.113395 0.065 Uiso 1 1 calc R U . B 2
H83B H 0.442990 0.319830 0.171587 0.065 Uiso 1 1 calc R U . B 2
H83C H 0.434531 0.403865 0.124534 0.065 Uiso 1 1 calc R U . B 2
Ni1 Ni 0.52321(2) 0.500000 0.41923(3) 0.01982(16) Uani 1 2 d S T P B 2
N1 N 0.46951(13) 0.500000 0.34110(17) 0.0229(7) Uani 1 2 d S T P B 2
N2 N 0.52469(9) 0.37371(15) 0.41811(12) 0.0221(5) Uani 1 1 d . . . B 2
N3 N 0.57917(13) 0.500000 0.49498(17) 0.0216(7) Uani 1 2 d S T P B 2
C84 C 0.38128(13) 0.3963(2) 0.19987(17) 0.0341(7) Uani 1 1 d . . . B 2
H84A H 0.351661 0.427686 0.174698 0.041 Uiso 1 1 calc R U . B 2
H84B H 0.365760 0.349092 0.225889 0.041 Uiso 1 1 calc R U . B 2
C85 C 0.41020(11) 0.4564(2) 0.24995(15) 0.0271(6) Uani 1 1 d . . . B 2
C86 C 0.44682(11) 0.43010(19) 0.30682(14) 0.0243(6) Uani 1 1 d . . . B 2
C87 C 0.45823(11) 0.3454(2) 0.32221(15) 0.0264(6) Uani 1 1 d . . . B 2
H87 H 0.439409 0.302318 0.295635 0.032 Uiso 1 1 calc R U . B 2
C88 C 0.49517(11) 0.31927(19) 0.37364(15) 0.0253(6) Uani 1 1 d . . . B 2
C89 C 0.50857(12) 0.23050(19) 0.38786(17) 0.0286(6) Uani 1 1 d . . . B 2
C90 C 0.48520(14) 0.1548(2) 0.34756(19) 0.0394(8) Uani 1 1 d . . . B 2
H90A H 0.446673 0.164488 0.337133 0.047 Uiso 1 1 calc R U . B 2
H90B H 0.489561 0.102497 0.376493 0.047 Uiso 1 1 calc R U . B 2
C91 C 0.51076(19) 0.1395(3) 0.2803(2) 0.0604(12) Uani 1 1 d . . . B 2
H91A H 0.492807 0.091719 0.255303 0.091 Uiso 1 1 calc R U . B 2
H91B H 0.548386 0.125489 0.290401 0.091 Uiso 1 1 calc R U . B 2
H91C H 0.507522 0.191604 0.251916 0.091 Uiso 1 1 calc R U . B 2
C92 C 0.54628(11) 0.23054(19) 0.44159(16) 0.0277(6) Uani 1 1 d . . . B 2
C93 C 0.57454(13) 0.1556(2) 0.47668(19) 0.0355(7) Uani 1 1 d . . . B 2
H93A H 0.552569 0.103378 0.468490 0.043 Uiso 1 1 calc R U . B 2
H93B H 0.578263 0.166279 0.527018 0.043 Uiso 1 1 calc R U . B 2
C94 C 0.62929(16) 0.1393(3) 0.4519(2) 0.0539(10) Uani 1 1 d . . . B 2
H94A H 0.625830 0.126029 0.402477 0.081 Uiso 1 1 calc R U . B 2
H94B H 0.645915 0.090631 0.477305 0.081 Uiso 1 1 calc R U . B 2
H94C H 0.651371 0.190641 0.459942 0.081 Uiso 1 1 calc R U . B 2
C95 C 0.55570(11) 0.31975(19) 0.45952(15) 0.0238(6) Uani 1 1 d . . . B 2
C96 C 0.59282(11) 0.34576(19) 0.51108(15) 0.0253(6) Uani 1 1 d . . . B 2
H96 H 0.611654 0.302626 0.537539 0.030 Uiso 1 1 calc R U . B 2
C97 C 0.60427(11) 0.43015(19) 0.52657(14) 0.0242(6) Uani 1 1 d . . . B 2
C98 C 0.64564(11) 0.4566(2) 0.57771(15) 0.0262(6) Uani 1 1 d . . . B 2
C99 C 0.68343(12) 0.3969(2) 0.61731(16) 0.0326(7) Uani 1 1 d . . . B 2
H99A H 0.663890 0.345314 0.631089 0.039 Uiso 1 1 calc R U . B 2
H99B H 0.698286 0.425942 0.659840 0.039 Uiso 1 1 calc R U . B 2
C100 C 0.72840(14) 0.3695(3) 0.5752(2) 0.0495(10) Uani 1 1 d . . . B 2
H10A H 0.714389 0.332960 0.536877 0.074 Uiso 1 1 calc R U . B 2
H10B H 0.754752 0.337200 0.604511 0.074 Uiso 1 1 calc R U . B 2
H10C H 0.745166 0.420480 0.556838 0.074 Uiso 1 1 calc R U . B 2
Y1 Y 0.74059(16) 0.5079(8) 0.10402(9) 0.0769(19) Uani 0.276(4) 1 d . . P A 3
Y3 Y 0.6921(4) 0.5753(6) 0.2528(6) 0.195(6) Uani 0.170(3) 1 d . . P A 3
Y4 Y 0.72351(12) 0.48165(12) 0.28463(6) 0.0838(13) Uani 0.330(3) 1 d . . P A 3
Y2 Y 0.7689(3) 0.5360(6) 0.1375(6) 0.182(5) Uani 0.224(4) 1 d . . P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'
Y Y -2.7962 3.5667 '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'
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
C15 C14 C13 112.6(11) . .
C15 C14 C34 123.0(13) . .
C13 C14 C34 115.3(10) . .
C34 C14 Y4 60.8(3) . .
C15 C14 Y4 93.8(14) . 6_565
C13 C14 Y4 86.8(11) . 6_565
C34 C14 Y4 60.8(3) . 6_565
C33 C34 C14 128.9(8) . .
C33 C34 C35 108.8(13) . .
C14 C34 C35 110.5(10) . .
C33 C34 Y4 65.8(8) . 6_565
C14 C34 Y4 88.3(4) . 6_565
C35 C34 Y4 82.5(9) . 6_565
C14 C34 Y4 88.3(4) . .
Y4 C34 Y4 13.48(9) 6_565 .
C44 C45 C66 127.5(8) . .
C44 C45 C46 109.9(10) . .
C66 C45 C46 113.4(8) . .
C44 C45 Y1 61.3(10) . 6_565
C66 C45 Y1 104.1(5) . 6_565
C46 C45 Y1 74.2(9) . 6_565
C66 C45 Y1 104.1(5) . .
Y1 C45 Y1 5.0(5) 6_565 .
C45 C66 C65 113.5(8) . .
C45 C66 C67 125.4(9) . .
C65 C66 C67 111.3(10) . .
C27 C26 C48 115(2) . .
C27 C26 C25 120(2) . .
C48 C26 C25 118.8(15) . .
C31 C30 C29 130.5(17) . .
C31 C30 C11 105.1(13) . .
C29 C30 C11 116.2(15) . .
C72 C54 C55 116.3(14) . .
C72 C54 C53 107.1(11) . .
C55 C54 C53 123.5(15) . .
C2 C1 C9 122.7(15) . .
C2 C1 C6 121.0(16) . .
C9 C1 C6 106.6(16) . .
C3 C2 C1 120.4(17) . .
C3 C2 C12 113.7(15) . .
C1 C2 C12 119.1(17) . .
C2 C3 C4 118(2) . .
C2 C3 C15 125(2) . .
C4 C3 C15 107(2) . .
C5 C4 C3 128(2) . .
C5 C4 C17 115(2) . .
C3 C4 C17 109(2) . .
C4 C5 C20 132(2) . .
C4 C5 C6 114(2) . .
C20 C5 C6 105(2) . .
C1 C6 C7 108.6(18) . .
C1 C6 C5 117.4(15) . .
C7 C6 C5 123.9(17) . .
C22 C7 C8 127(3) . .
C22 C7 C6 119(2) . .
C8 C7 C6 102.8(18) . .
C9 C8 C25 122(2) . .
C9 C8 C7 116(3) . .
C25 C8 C7 113.6(19) . .
C8 C9 C1 106(2) . .
C8 C9 C10 128(3) . .
C1 C9 C10 117.9(19) . .
C27 C10 C11 134(3) . .
C27 C10 C9 107(2) . .
C11 C10 C9 114(3) . .
C10 C11 C12 131(2) . .
C10 C11 C30 115(2) . .
C12 C11 C30 102.6(15) . .
C13 C12 C2 123.6(17) . .
C13 C12 C11 113.1(16) . .
C2 C12 C11 114.5(17) . .
C12 C13 C14 123.0(15) . .
C12 C13 C31 105.1(14) . .
C14 C13 C31 119.9(18) . .
C14 C15 C16 122(2) . .
C14 C15 C3 122(2) . .
C16 C15 C3 110(2) . .
C15 C16 C36 117(2) . .
C15 C16 C17 108(2) . .
C36 C16 C17 126(2) . .
C18 C17 C16 122(2) . .
C18 C17 C4 120(2) . .
C16 C17 C4 106(2) . .
C19 C18 C17 117(2) . .
C19 C18 C38 125(2) . .
C17 C18 C38 113(2) . .
C18 C19 C41 114.0(19) . .
C18 C19 C20 126.3(18) . .
C41 C19 C20 108.9(12) . .
C21 C20 C5 138(2) . .
C21 C20 C19 105.7(11) . .
C5 C20 C19 109.6(18) . .
C20 C21 C42 109.8(12) . .
C20 C21 C22 110.5(16) . .
C42 C21 C22 125.7(18) . .
C7 C22 C23 117(2) . .
C7 C22 C21 123(2) . .
C23 C22 C21 113.7(16) . .
C44 C23 C22 114.6(13) . .
C44 C23 C24 113.6(11) . .
C22 C23 C24 119.9(13) . .
C25 C24 C23 115.5(15) . .
C25 C24 C46 129.9(15) . .
C23 C24 C46 102.7(10) . .
C8 C25 C24 126.7(18) . .
C8 C25 C26 111.9(18) . .
C24 C25 C26 114.1(17) . .
C10 C27 C26 130(3) . .
C10 C27 C28 116(2) . .
C26 C27 C28 100(2) . .
C49 C28 C29 123.8(19) . .
C49 C28 C27 111.3(18) . .
C29 C28 C27 115.6(19) . .
C30 C29 C52 118.1(18) . .
C30 C29 C28 123.2(18) . .
C52 C29 C28 111.5(16) . .
C30 C31 C13 114.0(14) . .
C30 C31 C32 116.1(15) . .
C13 C31 C32 118.9(16) . .
C53 C32 C33 118.2(18) . .
C53 C32 C31 115.1(16) . .
C33 C32 C31 119.3(18) . .
C56 C33 C32 128(2) . .
C56 C33 C34 108.6(17) . .
C32 C33 C34 116.7(15) . .
C36 C35 C34 128.8(17) . .
C36 C35 C57 111.5(17) . .
C34 C35 C57 105.6(14) . .
C35 C36 C16 117.7(18) . .
C35 C36 C37 123(2) . .
C16 C36 C37 112.5(19) . .
C38 C37 C59 109.4(11) . .
C38 C37 C36 121.3(17) . .
C59 C37 C36 120.2(17) . .
C37 C38 C39 110.2(12) . .
C37 C38 C18 124.7(17) . .
C39 C38 C18 115.7(16) . .
C40 C39 C38 122.8(15) . .
C40 C39 C60 124.0(13) . .
C38 C39 C60 102.8(11) . .
C63 C40 C39 120.4(15) . .
C63 C40 C41 119.9(15) . .
C39 C40 C41 113.5(15) . .
C19 C41 C42 106.5(11) . .
C19 C41 C40 128.3(16) . .
C42 C41 C40 115.8(13) . .
C21 C42 C41 108.5(12) . .
C21 C42 C43 119.6(16) . .
C41 C42 C43 125.7(13) . .
C44 C43 C42 109.1(16) . .
C44 C43 C64 129(2) . .
C42 C43 C64 114.3(16) . .
C43 C44 C45 112.4(15) . .
C43 C44 C23 135.9(18) . .
C45 C44 C23 105.1(11) . .
C47 C46 C24 111.3(14) . .
C47 C46 C45 127.6(17) . .
C24 C46 C45 108.1(10) . .
C48 C47 C46 123.9(19) . .
C48 C47 C68 116.8(18) . .
C46 C47 C68 113.6(17) . .
C49 C48 C47 122(2) . .
C49 C48 C26 108.8(17) . .
C47 C48 C26 121.4(16) . .
C48 C49 C28 106(2) . .
C48 C49 C50 126(2) . .
C28 C49 C50 118(2) . .
C51 C50 C69 119(2) . .
C51 C50 C49 121.2(19) . .
C69 C50 C49 113(2) . .
C50 C51 C72 129.6(17) . .
C50 C51 C52 119.9(17) . .
C72 C51 C52 103.4(10) . .
C29 C52 C53 114.7(14) . .
C29 C52 C51 125.2(14) . .
C53 C52 C51 107.7(10) . .
C32 C53 C54 118.3(15) . .
C32 C53 C52 125.1(12) . .
C54 C53 C52 108.9(10) . .
C74 C55 C54 121.6(17) . .
C74 C55 C56 119.1(17) . .
C54 C55 C56 113.0(13) . .
C33 C56 C57 119(2) . .
C33 C56 C55 117.6(17) . .
C57 C56 C55 112(2) . .
C58 C57 C56 127(3) . .
C58 C57 C35 125(2) . .
C56 C57 C35 97.3(17) . .
C57 C58 C75 123.4(19) . .
C57 C58 C59 118(2) . .
C75 C58 C59 114.7(17) . .
C37 C59 C60 104.2(11) . .
C37 C59 C58 119.9(16) . .
C60 C59 C58 126.2(16) . .
C61 C60 C59 116.7(16) . .
C61 C60 C39 115.9(14) . .
C59 C60 C39 112.4(11) . .
C60 C61 C62 121.6(14) . .
C60 C61 C76 117.7(14) . .
C62 C61 C76 113.5(11) . .
C61 C62 C78 104.4(11) . .
C61 C62 C63 124.8(13) . .
C78 C62 C63 120.7(14) . .
C64 C63 C40 122.8(14) . .
C64 C63 C62 115.6(13) . .
C40 C63 C62 112.3(13) . .
C63 C64 C65 122.0(13) . .
C63 C64 C43 121.1(16) . .
C65 C64 C43 113.1(15) . .
C64 C65 C79 119.2(13) . .
C64 C65 C66 123.3(13) . .
C79 C65 C66 107.6(10) . .
C68 C67 C80 127.2(15) . .
C68 C67 C66 123.0(17) . .
C80 C67 C66 103.2(10) . .
C67 C68 C69 119.1(17) . .
C67 C68 C47 115.4(19) . .
C69 C68 C47 114.3(17) . .
C68 C69 C50 128.0(19) . .
C68 C69 C70 111.7(15) . .
C50 C69 C70 115.2(18) . .
C71 C70 C81 102.9(10) . .
C71 C70 C69 122.9(14) . .
C81 C70 C69 122.1(13) . .
C70 C71 C73 114.2(11) . .
C70 C71 C72 121.7(15) . .
C73 C71 C72 113.6(13) . .
C54 C72 C71 127.0(15) . .
C54 C72 C51 112.3(10) . .
C71 C72 C51 110.4(13) . .
C82 C73 C71 103.9(11) . .
C82 C73 C74 126.9(15) . .
C71 C73 C74 122.9(12) . .
C55 C74 C75 123.0(19) . .
C55 C74 C73 118.3(17) . .
C75 C74 C73 113.1(16) . .
C76 C75 C58 116.0(16) . .
C76 C75 C74 122(2) . .
C58 C75 C74 114.8(17) . .
C75 C76 C77 118.7(17) . .
C75 C76 C61 127.4(15) . .
C77 C76 C61 103.7(11) . .
C82 C77 C76 124.6(15) . .
C82 C77 C78 116.4(14) . .
C76 C77 C78 109.5(11) . .
C79 C78 C62 119.9(15) . .
C79 C78 C77 119.8(14) . .
C62 C78 C77 108.3(11) . .
C78 C79 C65 122.4(14) . .
C78 C79 C80 120.8(13) . .
C65 C79 C80 105.6(11) . .
C81 C80 C67 112.5(13) . .
C81 C80 C79 122.9(15) . .
C67 C80 C79 111.4(11) . .
C80 C81 C82 117.5(13) . .
C80 C81 C70 126.7(13) . .
C82 C81 C70 107.2(10) . .
C73 C82 C77 114.6(15) . .
C73 C82 C81 110.5(10) . .
C77 C82 C81 122.4(13) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N1 Ni1 N3 177.77(14) . .
N1 Ni1 N2 90.23(7) . .
N3 Ni1 N2 89.72(7) . .
N2 Ni1 N2 177.39(14) 6_565 .
C86 N1 Ni1 127.80(16) . .
C86 N1 Ni1 127.81(16) 6_565 .
C95 N2 C88 104.3(2) . .
C95 N2 Ni1 128.19(19) . .
C88 N2 Ni1 127.47(19) . .
C97 N3 C97 104.1(3) 6_565 .
C97 N3 Ni1 127.90(16) 6_565 .
C97 N3 Ni1 127.90(16) . .
C85 C84 C83 113.5(3) . .
C85 C84 H84A 108.9 . .
C83 C84 H84A 108.9 . .
C85 C84 H84B 108.9 . .
C83 C84 H84B 108.9 . .
H84A C84 H84B 107.7 . .
C85 C85 C86 106.49(17) 6_565 .
C85 C85 C84 128.65(17) 6_565 .
C86 C85 C84 124.8(3) . .
N1 C86 C87 125.4(3) . .
N1 C86 C85 111.3(3) . .
C87 C86 C85 123.3(3) . .
C88 C87 C86 124.0(3) . .
C88 C87 H87 118.0 . .
C86 C87 H87 118.0 . .
C87 C88 N2 125.1(3) . .
C87 C88 C89 123.9(3) . .
N2 C88 C89 111.0(2) . .
C92 C89 C88 106.7(3) . .
C92 C89 C90 128.5(3) . .
C88 C89 C90 124.8(3) . .
C89 C90 C91 113.1(3) . .
C89 C90 H90A 109.0 . .
C91 C90 H90A 109.0 . .
C89 C90 H90B 109.0 . .
C91 C90 H90B 109.0 . .
H90A C90 H90B 107.8 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 C95 106.2(3) . .
C89 C92 C93 129.0(3) . .
C95 C92 C93 124.9(3) . .
C92 C93 C94 113.4(3) . .
C92 C93 H93A 108.9 . .
C94 C93 H93A 108.9 . .
C92 C93 H93B 108.9 . .
C94 C93 H93B 108.9 . .
H93A C93 H93B 107.7 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N2 C95 C96 125.0(3) . .
N2 C95 C92 111.8(2) . .
C96 C95 C92 123.1(3) . .
C97 C96 C95 124.0(3) . .
C97 C96 H96 118.0 . .
C95 C96 H96 118.0 . .
C96 C97 N3 125.1(3) . .
C96 C97 C98 123.5(3) . .
N3 C97 C98 111.4(3) . .
C98 C98 C97 106.53(17) 6_565 .
C98 C98 C99 128.24(18) 6_565 .
C97 C98 C99 125.0(3) . .
C98 C99 C100 111.8(3) . .
C98 C99 H99A 109.3 . .
C100 C99 H99A 109.3 . .
C98 C99 H99B 109.3 . .
C100 C99 H99B 109.3 . .
H99A C99 H99B 107.9 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
Y1 Y1 Y2 115.2(7) 6_565 .
Y1 Y1 Y2 53.6(5) 6_565 6_565
Y2 Y1 Y2 61.6(6) . 6_565
Y1 Y1 C45 87.5(2) 6_565 .
Y2 Y1 C45 154.0(8) . .
Y2 Y1 C45 139.2(7) 6_565 .
Y1 Y1 Y3 108.0(3) 6_565 .
Y2 Y1 Y3 67.0(5) . .
Y2 Y1 Y3 87.2(4) 6_565 .
C45 Y1 Y3 120.0(4) . .
C45 Y1 Y3 117.3(4) . 6_565
C45 Y1 Y4 136.2(3) . 6_565
Y1 Y1 Y4 83.5(2) 6_565 .
Y2 Y1 Y4 63.9(3) . .
Y2 Y1 Y4 59.9(3) 6_565 .
C45 Y1 Y4 135.3(3) . .
Y3 Y1 Y4 28.8(2) . .
Y3 Y1 Y4 21.3(2) 6_565 .
Y4 Y1 Y4 9.13(6) 6_565 .
Y4 Y3 Y4 13.92(13) 6_565 .
Y4 Y3 Y2 79.7(3) 6_565 .
Y4 Y3 Y2 78.6(2) . .
Y3 Y3 Y2 78.8(2) 6_565 .
Y4 Y3 Y1 87.0(2) 6_565 .
Y4 Y3 Y1 82.0(2) . .
Y3 Y3 Y1 72.0(3) 6_565 .
Y2 Y3 Y1 17.5(2) . .
Y4 Y3 Y2 68.1(3) 6_565 6_565
Y4 Y3 Y2 63.9(3) . 6_565
Y3 Y3 Y2 60.7(2) 6_565 6_565
Y2 Y3 Y2 18.1(3) . 6_565
Y1 Y3 Y2 19.0(2) . 6_565
Y1 Y3 Y2 16.8(2) 6_565 6_565
Y4 Y4 Y3 33.5(3) 6_565 .
Y3 Y4 Y3 99.0(6) 6_565 .
Y4 Y4 C34 83.26(5) 6_565 .
Y3 Y4 C34 136.7(3) 6_565 .
Y3 Y4 C34 112.8(3) . .
Y4 Y4 C14 84.12(4) 6_565 .
Y3 Y4 C14 143.2(3) 6_565 .
Y3 Y4 C14 117.6(3) . .
C34 Y4 C14 30.9(3) . .
Y4 Y4 Y2 94.96(18) 6_565 6_565
Y3 Y4 Y2 76.4(3) 6_565 6_565
Y3 Y4 Y2 86.5(3) . 6_565
C34 Y4 Y2 131.8(3) . 6_565
C14 Y4 Y2 100.9(3) . 6_565
Y4 Y4 Y2 75.06(19) 6_565 .
Y3 Y4 Y2 90.2(4) 6_565 .
Y3 Y4 Y2 69.9(2) . .
C34 Y4 Y2 127.3(3) . .
C14 Y4 Y2 98.5(3) . .
Y2 Y4 Y2 19.9(4) 6_565 .
C34 Y4 Y1 144.6(3) . 6_565
C14 Y4 Y1 114.3(2) . 6_565
Y4 Y4 Y1 83.48(19) 6_565 .
Y3 Y4 Y1 74.4(3) 6_565 .
Y3 Y4 Y1 69.3(3) . .
C34 Y4 Y1 143.4(3) . .
C14 Y4 Y1 113.7(2) . .
Y2 Y4 Y1 18.3(2) 6_565 .
Y2 Y4 Y1 16.3(2) . .
Y1 Y4 Y1 3.9(4) 6_565 .
Y1 Y2 Y2 64.8(7) . 6_565
Y1 Y2 Y3 95.5(3) . .
Y2 Y2 Y3 101.2(2) 6_565 .
Y1 Y2 Y3 97.3(3) 6_565 .
Y1 Y2 Y4 99.7(3) . .
Y2 Y2 Y4 75.05(19) 6_565 .
Y1 Y2 Y4 95.5(3) 6_565 .
Y3 Y2 Y4 31.5(3) . .
Y4 Y2 Y4 9.99(7) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C14 C15 1.40(2) .
C14 C13 1.43(2) .
C14 C34 1.432(11) .
C14 Y4 2.786(7) .
C14 Y4 2.786(7) 6_565
C34 C33 1.43(2) .
C34 C35 1.451(18) .
C34 Y4 2.432(6) 6_565
C34 Y4 2.432(6) .
C45 C44 1.408(14) .
C45 C66 1.424(14) .
C45 C46 1.465(13) .
C45 Y1 2.829(8) 6_565
C45 Y1 2.829(8) .
C66 C65 1.434(12) .
C66 C67 1.444(14) .
C26 C27 1.40(3) .
C26 C48 1.461(18) .
C26 C25 1.476(19) .
C30 C31 1.31(2) .
C30 C29 1.31(2) .
C30 C11 1.64(2) .
C54 C72 1.422(15) .
C54 C55 1.43(3) .
C54 C53 1.466(14) .
C1 C2 1.356(19) .
C1 C9 1.45(3) .
C1 C6 1.456(19) .
C2 C3 1.32(3) .
C2 C12 1.41(2) .
C3 C4 1.41(3) .
C3 C15 1.45(4) .
C4 C5 1.29(3) .
C4 C17 1.50(3) .
C5 C20 1.41(3) .
C5 C6 1.47(3) .
C6 C7 1.46(3) .
C7 C22 1.40(3) .
C7 C8 1.40(4) .
C8 C9 1.36(3) .
C8 C25 1.36(3) .
C9 C10 1.48(3) .
C10 C27 1.25(4) .
C10 C11 1.27(3) .
C11 C12 1.44(3) .
C12 C13 1.39(3) .
C13 C31 1.51(2) .
C15 C16 1.42(2) .
C16 C36 1.435(19) .
C16 C17 1.44(3) .
C17 C18 1.44(3) .
C18 C19 1.36(3) .
C18 C38 1.50(3) .
C19 C41 1.424(16) .
C19 C20 1.475(17) .
C20 C21 1.404(17) .
C21 C42 1.419(16) .
C21 C22 1.42(3) .
C22 C23 1.41(3) .
C23 C44 1.409(13) .
C23 C24 1.460(14) .
C24 C25 1.435(18) .
C24 C46 1.460(12) .
C27 C28 1.55(3) .
C28 C49 1.47(3) .
C28 C29 1.47(3) .
C29 C52 1.45(2) .
C31 C32 1.55(2) .
C32 C53 1.34(3) .
C32 C33 1.39(3) .
C33 C56 1.33(2) .
C35 C36 1.36(2) .
C35 C57 1.67(3) .
C36 C37 1.49(3) .
C37 C38 1.420(15) .
C37 C59 1.427(15) .
C38 C39 1.436(15) .
C39 C40 1.433(18) .
C39 C60 1.449(13) .
C40 C63 1.419(17) .
C40 C41 1.44(2) .
C41 C42 1.439(17) .
C42 C43 1.44(3) .
C43 C44 1.32(2) .
C43 C64 1.47(2) .
C46 C47 1.437(19) .
C47 C48 1.422(19) .
C47 C68 1.67(3) .
C48 C49 1.38(3) .
C49 C50 1.52(3) .
C50 C51 1.28(3) .
C50 C69 1.44(3) .
C51 C72 1.499(16) .
C51 C52 1.518(15) .
C52 C53 1.486(16) .
C55 C74 1.40(2) .
C55 C56 1.51(3) .
C56 C57 1.42(3) .
C57 C58 1.28(3) .
C58 C75 1.418(19) .
C58 C59 1.470(18) .
C59 C60 1.430(13) .
C60 C61 1.334(17) .
C61 C62 1.405(12) .
C61 C76 1.428(12) .
C62 C78 1.432(15) .
C62 C63 1.480(16) .
C63 C64 1.381(19) .
C64 C65 1.40(2) .
C65 C79 1.432(14) .
C67 C68 1.417(18) .
C67 C80 1.441(12) .
C68 C69 1.427(19) .
C69 C70 1.464(18) .
C70 C71 1.387(14) .
C70 C81 1.452(12) .
C71 C73 1.407(15) .
C71 C72 1.435(19) .
C73 C82 1.369(13) .
C73 C74 1.49(2) .
C74 C75 1.43(3) .
C75 C76 1.398(17) .
C76 C77 1.420(15) .
C77 C82 1.388(17) .
C77 C78 1.444(12) .
C78 C79 1.288(16) .
C79 C80 1.465(12) .
C80 C81 1.244(15) .
C81 C82 1.434(12) .
C83 C84 1.525(5) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
Ni1 N1 1.955(3) .
Ni1 N3 1.959(3) .
Ni1 N2 1.965(2) 6_565
Ni1 N2 1.965(2) .
N1 C86 1.377(4) .
N1 C86 1.377(4) 6_565
N2 C95 1.366(4) .
N2 C88 1.385(4) .
N3 C97 1.378(4) 6_565
N3 C97 1.378(4) .
C84 C85 1.498(4) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C85 1.355(6) 6_565
C85 C86 1.444(4) .
C86 C87 1.377(4) .
C87 C88 1.374(4) .
C87 H87 0.9500 .
C88 C89 1.443(4) .
C89 C92 1.357(4) .
C89 C90 1.509(4) .
C90 C91 1.522(6) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C95 1.446(4) .
C92 C93 1.502(4) .
C93 C94 1.522(5) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.378(4) .
C96 C97 1.373(4) .
C96 H96 0.9500 .
C97 C98 1.444(4) .
C98 C98 1.351(6) 6_565
C98 C99 1.500(4) .
C99 C100 1.514(5) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
Y1 Y1 0.25(2) 6_565
Y1 Y2 1.025(13) .
Y1 Y2 1.152(14) 6_565
Y1 Y3 3.397(7) .
Y1 Y3 3.481(7) 6_565
Y1 Y4 3.577(2) 6_565
Y1 Y4 3.596(2) .
Y3 Y4 1.311(14) 6_565
Y3 Y4 1.748(14) .
Y3 Y3 2.343(19) 6_565
Y3 Y2 3.141(8) .
Y3 Y2 3.534(5) 6_565
Y4 Y4 0.571(4) 6_565
Y4 Y2 3.179(8) 6_565
Y4 Y2 3.278(6) .
Y2 Y2 1.120(19) 6_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.004 718 211 ' '
2 0.000 0.500 -0.003 718 211 ' '
