#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002178.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_7002178
loop_
_publ_author_name
'Lee, Katrina A.'
'Lozan, Vasile'
'Langford, Steven J.'
'Kersting, Berthold'
_publ_section_title
;
 Ternary complexes composed of naphthalene diimides and binucleating
 metallocavitands: preparation, characterisation and structure of
 [(Ni2L)2(NDI)][BPh4]2
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7481
_journal_page_last               7485
_journal_paper_doi               10.1039/b907785e
_journal_year                    2009
_chemical_compound_source
;
Crystals were grown by recrystallization from acetonitrile
;
_chemical_formula_moiety
'C96 H140 N14 Ni4 O8 S4, B2 C48 H40, C4 H6 N2'
_chemical_formula_structural
;
[(Ni2L)2(NDI-dicarboxylate)](BPh4)2(MeCN)x
;
_chemical_formula_sum            'C148 H186 B2 N16 Ni4 O8 S4'
_chemical_formula_weight         2701.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.928(7)
_cell_angle_beta                 109.095(6)
_cell_angle_gamma                94.584(7)
_cell_formula_units_Z            1
_cell_length_a                   14.0287(11)
_cell_length_b                   16.6371(16)
_cell_length_c                   18.5087(16)
_cell_measurement_reflns_used    17802
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      51.16
_cell_measurement_theta_min      3.85
_cell_volume                     3961.0(6)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       hemisphere
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27135
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                8686
_reflns_number_total             13686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907785e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C50 C 1.2535(8) 0.8716(6) 0.2124(4) 0.218(5) Uiso 1 1 d . . .
H50A H 1.2868 0.9138 0.1953 0.327 Uiso 1 1 d R . .
H50B H 1.2286 0.8978 0.2528 0.327 Uiso 1 1 d R . .
H50C H 1.1966 0.8387 0.1681 0.327 Uiso 1 1 d R . .
C49 C 1.3277(8) 0.8171(6) 0.2447(4) 0.221(5) Uiso 1 1 d R . .
N8 N 1.3832(8) 0.7763(6) 0.2689(4) 0.265(6) Uiso 1 1 d R . .
Ni1 Ni 0.72197(3) 0.76553(3) 0.57566(3) 0.04121(13) Uani 1 1 d . . .
Ni2 Ni 0.74642(4) 0.60508(3) 0.67376(3) 0.04307(13) Uani 1 1 d . . .
S1 S 0.85518(7) 0.67790(6) 0.61757(5) 0.0468(2) Uani 1 1 d . . .
S2 S 0.61453(7) 0.63395(6) 0.56014(5) 0.0431(2) Uani 1 1 d . . .
O1 O 0.72452(19) 0.81135(15) 0.68483(14) 0.0454(6) Uani 1 1 d . . .
O2 O 0.7410(2) 0.70768(16) 0.74847(14) 0.0490(6) Uani 1 1 d . . .
O3 O 0.5680(3) 0.9864(2) 0.79473(18) 0.0748(9) Uani 1 1 d . . .
O4 O 0.5659(3) 0.7691(2) 0.9091(2) 0.0833(10) Uani 1 1 d . . .
N1 N 0.8423(2) 0.8721(2) 0.59347(17) 0.0473(7) Uani 1 1 d . . .
N2 N 0.7111(2) 0.7506(2) 0.45542(17) 0.0533(8) Uani 1 1 d . . .
N3 N 0.5782(2) 0.8261(2) 0.5311(2) 0.0517(8) Uani 1 1 d . . .
N4 N 0.6212(3) 0.5386(2) 0.70484(18) 0.0526(8) Uani 1 1 d . . .
N5 N 0.7558(3) 0.4803(2) 0.6217(2) 0.0564(9) Uani 1 1 d . . .
N6 N 0.8859(3) 0.5873(2) 0.77092(19) 0.0575(9) Uani 1 1 d . . .
N7 N 0.5684(2) 0.8787(2) 0.85280(17) 0.0513(8) Uani 1 1 d . . .
C1 C 0.9465(3) 0.7456(2) 0.7016(2) 0.0451(9) Uani 1 1 d . . .
C2 C 0.9929(3) 0.7165(3) 0.7693(2) 0.0487(9) Uani 1 1 d . . .
C3 C 1.0585(3) 0.7723(3) 0.8370(2) 0.0499(9) Uani 1 1 d . . .
H3 H 1.0882 0.7526 0.8824 0.060 Uiso 1 1 calc R . .
C4 C 1.0814(3) 0.8557(3) 0.8399(2) 0.0520(10) Uani 1 1 d . A .
C5 C 1.0415(3) 0.8810(3) 0.7694(2) 0.0505(9) Uani 1 1 d . . .
H5 H 1.0599 0.9362 0.7682 0.061 Uiso 1 1 calc R . .
C6 C 0.9760(3) 0.8272(2) 0.7015(2) 0.0464(9) Uani 1 1 d . . .
C7 C 0.9482(3) 0.8529(3) 0.6249(2) 0.0510(9) Uani 1 1 d . . .
H7A H 0.9963 0.9020 0.6312 0.061 Uiso 1 1 calc R . .
H7B H 0.9572 0.8084 0.5857 0.061 Uiso 1 1 calc R . .
C8 C 0.8379(3) 0.9502(3) 0.6456(2) 0.0555(10) Uani 1 1 d . . .
H8A H 0.8904 0.9932 0.6478 0.083 Uiso 1 1 calc R . .
H8B H 0.8491 0.9415 0.6980 0.083 Uiso 1 1 calc R . .
H8C H 0.7714 0.9668 0.6252 0.083 Uiso 1 1 calc R . .
C9 C 0.8272(3) 0.8847(3) 0.5134(2) 0.0556(10) Uani 1 1 d . . .
H9A H 0.8894 0.9162 0.5135 0.067 Uiso 1 1 calc R . .
H9B H 0.7714 0.9169 0.4980 0.067 Uiso 1 1 calc R . .
C10 C 0.8025(3) 0.8035(3) 0.4552(2) 0.0549(10) Uani 1 1 d . . .
H10A H 0.8614 0.7740 0.4676 0.066 Uiso 1 1 calc R . .
H10B H 0.7895 0.8135 0.4026 0.066 Uiso 1 1 calc R . .
C11 C 0.7129(4) 0.6653(3) 0.4170(3) 0.0730(14) Uani 1 1 d . . .
H11A H 0.6586 0.6284 0.4209 0.110 Uiso 1 1 calc R . .
H11B H 0.7782 0.6490 0.4426 0.110 Uiso 1 1 calc R . .
H11C H 0.7031 0.6621 0.3621 0.110 Uiso 1 1 calc R . .
C12 C 0.6158(3) 0.7787(4) 0.4106(3) 0.0775(16) Uani 1 1 d . . .
H12A H 0.5607 0.7313 0.3892 0.093 Uiso 1 1 calc R . .
H12B H 0.6259 0.7974 0.3661 0.093 Uiso 1 1 calc R . .
C13 C 0.5827(4) 0.8476(4) 0.4581(3) 0.0761(15) Uani 1 1 d . . .
H13A H 0.6310 0.8987 0.4715 0.091 Uiso 1 1 calc R . .
H13B H 0.5153 0.8575 0.4268 0.091 Uiso 1 1 calc R . .
C14 C 0.5668(3) 0.9011(3) 0.5831(3) 0.0711(13) Uani 1 1 d . . .
H14A H 0.6239 0.9442 0.5946 0.107 Uiso 1 1 calc R . .
H14B H 0.5653 0.8880 0.6317 0.107 Uiso 1 1 calc R . .
H14C H 0.5037 0.9202 0.5572 0.107 Uiso 1 1 calc R . .
C15 C 0.4845(3) 0.7653(2) 0.5088(2) 0.0458(8) Uani 1 1 d . . .
H15A H 0.4859 0.7196 0.4672 0.055 Uiso 1 1 calc R . .
H15B H 0.4258 0.7923 0.4861 0.055 Uiso 1 1 calc R . .
C16 C 0.4666(3) 0.7290(2) 0.5724(2) 0.0413(8) Uani 1 1 d . . .
C17 C 0.5172(3) 0.6641(2) 0.59516(19) 0.0401(8) Uani 1 1 d . . .
C18 C 0.4829(3) 0.6186(2) 0.6413(2) 0.0419(8) Uani 1 1 d . . .
C19 C 0.4069(3) 0.6450(2) 0.6699(2) 0.0434(8) Uani 1 1 d . . .
H19 H 0.3869 0.6157 0.7026 0.052 Uiso 1 1 calc R . .
C20 C 0.3601(3) 0.7125(2) 0.6520(2) 0.0405(8) Uani 1 1 d . . .
C21 C 0.3903(3) 0.7523(2) 0.6012(2) 0.0427(8) Uani 1 1 d . . .
H21 H 0.3577 0.7967 0.5858 0.051 Uiso 1 1 calc R . .
C22 C 0.5167(3) 0.5370(2) 0.6493(2) 0.0491(9) Uani 1 1 d . . .
H22A H 0.4684 0.5057 0.6657 0.059 Uiso 1 1 calc R . .
H22B H 0.5120 0.5062 0.5973 0.059 Uiso 1 1 calc R . .
C23 C 0.6201(4) 0.5695(3) 0.7850(3) 0.0701(13) Uani 1 1 d . . .
H23A H 0.6045 0.6256 0.7905 0.105 Uiso 1 1 calc R . .
H23B H 0.6865 0.5691 0.8233 0.105 Uiso 1 1 calc R . .
H23C H 0.5685 0.5341 0.7938 0.105 Uiso 1 1 calc R . .
C24 C 0.6408(4) 0.4514(3) 0.6953(3) 0.0672(12) Uani 1 1 d . . .
H24A H 0.5796 0.4149 0.6907 0.081 Uiso 1 1 calc R . .
H24B H 0.6965 0.4460 0.7419 0.081 Uiso 1 1 calc R . .
C25 C 0.6692(4) 0.4250(3) 0.6228(3) 0.0656(12) Uani 1 1 d . . .
H25A H 0.6863 0.3688 0.6201 0.079 Uiso 1 1 calc R . .
H25B H 0.6097 0.4233 0.5761 0.079 Uiso 1 1 calc R . .
C26 C 0.7507(5) 0.4677(3) 0.5392(3) 0.0832(16) Uani 1 1 d . . .
H26A H 0.7470 0.4092 0.5176 0.125 Uiso 1 1 calc R . .
H26B H 0.8113 0.4983 0.5371 0.125 Uiso 1 1 calc R . .
H26C H 0.6906 0.4875 0.5087 0.125 Uiso 1 1 calc R . .
C27 C 0.8551(4) 0.4597(3) 0.6693(3) 0.0842(16) Uani 1 1 d . . .
H27A H 0.8500 0.3994 0.6614 0.101 Uiso 1 1 calc R . .
H27B H 0.9082 0.4790 0.6502 0.101 Uiso 1 1 calc R . .
C28 C 0.8864(4) 0.4970(3) 0.7548(3) 0.0877(17) Uani 1 1 d . . .
H28A H 0.8398 0.4709 0.7761 0.105 Uiso 1 1 calc R . .
H28B H 0.9552 0.4859 0.7816 0.105 Uiso 1 1 calc R . .
C29 C 0.8904(4) 0.6184(4) 0.8517(2) 0.0756(14) Uani 1 1 d . . .
H29A H 0.9521 0.6063 0.8880 0.113 Uiso 1 1 calc R . .
H29B H 0.8313 0.5917 0.8591 0.113 Uiso 1 1 calc R . .
H29C H 0.8907 0.6778 0.8615 0.113 Uiso 1 1 calc R . .
C30 C 0.9826(3) 0.6258(3) 0.7654(3) 0.0590(11) Uani 1 1 d . . .
H30A H 1.0402 0.6156 0.8080 0.071 Uiso 1 1 calc R . .
H30B H 0.9883 0.5975 0.7158 0.071 Uiso 1 1 calc R . .
C31 C 0.2753(3) 0.7414(2) 0.6814(2) 0.0494(9) Uani 1 1 d . . .
C32 C 0.1731(3) 0.7149(3) 0.6133(3) 0.0648(12) Uani 1 1 d . . .
H32A H 0.1621 0.6553 0.5937 0.097 Uiso 1 1 calc R . .
H32B H 0.1741 0.7420 0.5715 0.097 Uiso 1 1 calc R . .
H32C H 0.1183 0.7306 0.6315 0.097 Uiso 1 1 calc R . .
C33 C 0.2701(4) 0.7028(3) 0.7492(3) 0.0701(13) Uani 1 1 d . . .
H33A H 0.3350 0.7185 0.7923 0.105 Uiso 1 1 calc R . .
H33B H 0.2556 0.6430 0.7314 0.105 Uiso 1 1 calc R . .
H33C H 0.2164 0.7226 0.7669 0.105 Uiso 1 1 calc R . .
C34 C 0.2930(4) 0.8348(3) 0.7103(3) 0.0724(13) Uani 1 1 d . . .
H34A H 0.2367 0.8518 0.7260 0.109 Uiso 1 1 calc R . .
H34B H 0.2972 0.8607 0.6685 0.109 Uiso 1 1 calc R . .
H34C H 0.3562 0.8518 0.7549 0.109 Uiso 1 1 calc R . .
C35 C 1.1469(3) 0.9182(3) 0.9150(2) 0.0643(12) Uani 1 1 d D . .
C36A C 1.168(4) 1.003(2) 0.902(2) 0.141(19) Uani 0.156(18) 1 d PD A 1
H36A H 1.1894 0.9988 0.8572 0.212 Uiso 0.156(18) 1 calc PR A 1
H36B H 1.2219 1.0363 0.9486 0.212 Uiso 0.156(18) 1 calc PR A 1
H36C H 1.1067 1.0284 0.8934 0.212 Uiso 0.156(18) 1 calc PR A 1
C37A C 1.244(3) 0.882(3) 0.942(3) 0.141(19) Uani 0.156(18) 1 d PD A 1
H37A H 1.2318 0.8330 0.9605 0.212 Uiso 0.156(18) 1 calc PR A 1
H37B H 1.2960 0.9227 0.9839 0.212 Uiso 0.156(18) 1 calc PR A 1
H37C H 1.2684 0.8672 0.8981 0.212 Uiso 0.156(18) 1 calc PR A 1
C38A C 1.093(3) 0.918(4) 0.973(2) 0.141(19) Uani 0.156(18) 1 d PD A 1
H38A H 1.0246 0.9312 0.9501 0.212 Uiso 0.156(18) 1 calc PR A 1
H38B H 1.1304 0.9598 1.0203 0.212 Uiso 0.156(18) 1 calc PR A 1
H38C H 1.0887 0.8642 0.9846 0.212 Uiso 0.156(18) 1 calc PR A 1
C36B C 1.2260(7) 0.9756(6) 0.9019(4) 0.109(4) Uani 0.844(18) 1 d PD A 2
H36D H 1.2747 0.9439 0.8874 0.163 Uiso 0.844(18) 1 calc PR A 2
H36E H 1.2613 1.0175 0.9498 0.163 Uiso 0.844(18) 1 calc PR A 2
H36F H 1.1925 1.0021 0.8600 0.163 Uiso 0.844(18) 1 calc PR A 2
C37B C 1.1994(8) 0.8795(5) 0.9825(5) 0.124(5) Uani 0.844(18) 1 d PD A 2
H37D H 1.1544 0.8719 1.0117 0.185 Uiso 0.844(18) 1 calc PR A 2
H37E H 1.2618 0.9156 1.0171 0.185 Uiso 0.844(18) 1 calc PR A 2
H37F H 1.2155 0.8262 0.9621 0.185 Uiso 0.844(18) 1 calc PR A 2
C38B C 1.0747(7) 0.9720(8) 0.9422(6) 0.142(5) Uani 0.844(18) 1 d PD A 2
H38D H 1.0674 1.0184 0.9170 0.213 Uiso 0.844(18) 1 calc PR A 2
H38E H 1.1031 0.9926 0.9987 0.213 Uiso 0.844(18) 1 calc PR A 2
H38F H 1.0084 0.9389 0.9279 0.213 Uiso 0.844(18) 1 calc PR A 2
C39 C 0.7287(3) 0.7799(2) 0.7425(2) 0.0424(8) Uani 1 1 d . . .
C40 C 0.7114(3) 0.8348(2) 0.8106(2) 0.0473(9) Uani 1 1 d . . .
H40A H 0.7409 0.8924 0.8176 0.057 Uiso 1 1 calc R . .
H40B H 0.7433 0.8167 0.8592 0.057 Uiso 1 1 calc R . .
C41 C 0.5959(3) 0.8274(3) 0.7909(2) 0.0580(11) Uani 1 1 d . . .
H41A H 0.5652 0.8442 0.7414 0.070 Uiso 1 1 calc R . .
H41B H 0.5677 0.7693 0.7833 0.070 Uiso 1 1 calc R . .
C42 C 0.5555(3) 0.9594(3) 0.8482(2) 0.0537(10) Uani 1 1 d . . .
C43 C 0.5539(3) 0.8405(3) 0.9106(2) 0.0563(10) Uani 1 1 d . . .
C44 C 0.5266(3) 1.0111(3) 0.9099(2) 0.0469(9) Uani 1 1 d . . .
C45 C 0.5131(3) 0.9755(2) 0.96995(19) 0.0444(9) Uani 1 1 d . . .
C46 C 0.5247(3) 0.8922(2) 0.9720(2) 0.0494(9) Uani 1 1 d . . .
C47 C 0.5153(3) 1.0914(3) 0.9096(2) 0.0578(10) Uani 1 1 d . . .
H47 H 0.5255 1.1145 0.8697 0.069 Uiso 1 1 calc R . .
C48 C 0.5115(3) 0.8599(3) 1.0316(2) 0.0602(11) Uani 1 1 d . . .
H48 H 0.5205 0.8048 1.0330 0.072 Uiso 1 1 calc R . .
B B 0.9634(4) 0.7712(3) 0.2928(3) 0.0579(12) Uani 1 1 d . . .
C101 C 0.8648(3) 0.8215(3) 0.2824(2) 0.0525(10) Uani 1 1 d . . .
C102 C 0.8741(4) 0.9069(3) 0.3042(3) 0.0603(11) Uani 1 1 d . . .
H102 H 0.9403 0.9374 0.3274 0.072 Uiso 1 1 calc R . .
C103 C 0.7928(4) 0.9502(3) 0.2941(3) 0.0657(12) Uani 1 1 d . . .
H103 H 0.8044 1.0083 0.3104 0.079 Uiso 1 1 calc R . .
C104 C 0.6949(4) 0.9085(3) 0.2602(3) 0.0703(13) Uani 1 1 d . . .
H104 H 0.6390 0.9375 0.2535 0.084 Uiso 1 1 calc R . .
C105 C 0.6800(4) 0.8242(3) 0.2363(3) 0.0724(13) Uani 1 1 d . . .
H105 H 0.6134 0.7948 0.2123 0.087 Uiso 1 1 calc R . .
C106 C 0.7637(4) 0.7813(3) 0.2474(2) 0.0613(11) Uani 1 1 d . . .
H106 H 0.7515 0.7233 0.2306 0.074 Uiso 1 1 calc R . .
C201 C 0.9378(4) 0.6817(3) 0.3139(3) 0.0600(11) Uani 1 1 d . . .
C202 C 0.9732(4) 0.6690(3) 0.3901(3) 0.0611(11) Uani 1 1 d . . .
H202 H 1.0166 0.7127 0.4305 0.073 Uiso 1 1 calc R . .
C203 C 0.9481(4) 0.5953(3) 0.4098(3) 0.0729(13) Uani 1 1 d . . .
H203 H 0.9733 0.5908 0.4624 0.087 Uiso 1 1 calc R . .
C204 C 0.8869(5) 0.5298(3) 0.3529(4) 0.0871(16) Uani 1 1 d . . .
H204 H 0.8700 0.4796 0.3653 0.104 Uiso 1 1 calc R . .
C205 C 0.8502(5) 0.5389(3) 0.2758(4) 0.0949(18) Uani 1 1 d . . .
H205 H 0.8077 0.4945 0.2358 0.114 Uiso 1 1 calc R . .
C206 C 0.8755(5) 0.6133(3) 0.2574(3) 0.0817(15) Uani 1 1 d . . .
H206 H 0.8497 0.6175 0.2047 0.098 Uiso 1 1 calc R . .
C301 C 0.9856(4) 0.7575(3) 0.2095(3) 0.0650(12) Uani 1 1 d . . .
C302 C 0.9673(5) 0.8145(3) 0.1623(3) 0.0839(16) Uani 1 1 d . . .
H302 H 0.9391 0.8613 0.1778 0.101 Uiso 1 1 calc R . .
C303 C 0.9889(6) 0.8055(5) 0.0932(4) 0.107(2) Uani 1 1 d . . .
H303 H 0.9771 0.8467 0.0642 0.128 Uiso 1 1 calc R . .
C304 C 1.0269(6) 0.7378(4) 0.0674(4) 0.109(2) Uani 1 1 d . . .
H304 H 1.0386 0.7301 0.0196 0.130 Uiso 1 1 calc R . .
C305 C 1.0474(8) 0.6822(5) 0.1119(5) 0.144(4) Uani 1 1 d . . .
H305 H 1.0748 0.6353 0.0955 0.173 Uiso 1 1 calc R . .
C306 C 1.0284(7) 0.6930(4) 0.1819(4) 0.121(3) Uani 1 1 d . . .
H306 H 1.0460 0.6535 0.2123 0.145 Uiso 1 1 calc R . .
C401 C 1.0647(3) 0.8238(3) 0.3638(2) 0.0575(10) Uani 1 1 d . . .
C402 C 1.1638(4) 0.8269(3) 0.3602(3) 0.0728(13) Uani 1 1 d . . .
H402 H 1.1714 0.7994 0.3137 0.087 Uiso 1 1 calc R . .
C403 C 1.2508(4) 0.8688(4) 0.4223(4) 0.0864(16) Uani 1 1 d . . .
H403 H 1.3150 0.8704 0.4164 0.104 Uiso 1 1 calc R . .
C404 C 1.2433(4) 0.9079(4) 0.4921(4) 0.0846(16) Uani 1 1 d . . .
H404 H 1.3019 0.9348 0.5348 0.101 Uiso 1 1 calc R . .
C405 C 1.1474(4) 0.9068(3) 0.4983(3) 0.0723(13) Uani 1 1 d . . .
H405 H 1.1404 0.9341 0.5452 0.087 Uiso 1 1 calc R . .
C406 C 1.0623(4) 0.8657(3) 0.4354(3) 0.0614(11) Uani 1 1 d . . .
H406 H 0.9984 0.8661 0.4416 0.074 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C49 C50 180.0(12) . . ?
O1 Ni1 N2 163.98(13) . . ?
O1 Ni1 N1 88.43(10) . . ?
N2 Ni1 N1 82.44(11) . . ?
O1 Ni1 N3 87.21(11) . . ?
N2 Ni1 N3 81.38(13) . . ?
N1 Ni1 N3 99.50(12) . . ?
O1 Ni1 S2 93.76(8) . . ?
N2 Ni1 S2 97.52(9) . . ?
N1 Ni1 S2 169.92(9) . . ?
N3 Ni1 S2 90.44(8) . . ?
O1 Ni1 S1 94.44(8) . . ?
N2 Ni1 S1 98.75(10) . . ?
N1 Ni1 S1 90.43(9) . . ?
N3 Ni1 S1 169.98(9) . . ?
S2 Ni1 S1 79.60(4) . . ?
O2 Ni2 N5 163.83(12) . . ?
O2 Ni2 N6 87.24(12) . . ?
N5 Ni2 N6 82.24(13) . . ?
O2 Ni2 N4 87.66(11) . . ?
N5 Ni2 N4 82.07(13) . . ?
N6 Ni2 N4 99.67(13) . . ?
O2 Ni2 S2 94.09(8) . . ?
N5 Ni2 S2 98.25(10) . . ?
N6 Ni2 S2 170.89(10) . . ?
N4 Ni2 S2 89.40(9) . . ?
O2 Ni2 S1 94.45(8) . . ?
N5 Ni2 S1 97.96(10) . . ?
N6 Ni2 S1 91.00(10) . . ?
N4 Ni2 S1 169.22(9) . . ?
S2 Ni2 S1 79.91(3) . . ?
C1 S1 Ni2 102.76(13) . . ?
C1 S1 Ni1 102.22(13) . . ?
Ni2 S1 Ni1 89.46(3) . . ?
C17 S2 Ni2 105.04(12) . . ?
C17 S2 Ni1 104.43(12) . . ?
Ni2 S2 Ni1 89.83(3) . . ?
C39 O1 Ni1 133.8(2) . . ?
C39 O2 Ni2 133.9(2) . . ?
C8 N1 C9 110.1(3) . . ?
C8 N1 C7 106.9(3) . . ?
C9 N1 C7 106.4(3) . . ?
C8 N1 Ni1 115.2(2) . . ?
C9 N1 Ni1 104.8(2) . . ?
C7 N1 Ni1 113.0(2) . . ?
C11 N2 C12 109.3(4) . . ?
C11 N2 C10 107.3(3) . . ?
C12 N2 C10 110.2(3) . . ?
C11 N2 Ni1 113.7(3) . . ?
C12 N2 Ni1 109.3(2) . . ?
C10 N2 Ni1 106.9(2) . . ?
C14 N3 C13 108.7(4) . . ?
C14 N3 C15 107.4(3) . . ?
C13 N3 C15 107.1(3) . . ?
C14 N3 Ni1 118.0(3) . . ?
C13 N3 Ni1 104.3(2) . . ?
C15 N3 Ni1 110.8(2) . . ?
C23 N4 C22 107.0(3) . . ?
C23 N4 C24 109.5(3) . . ?
C22 N4 C24 106.6(3) . . ?
C23 N4 Ni2 116.2(3) . . ?
C22 N4 Ni2 113.5(2) . . ?
C24 N4 Ni2 103.8(3) . . ?
C25 N5 C26 107.4(3) . . ?
C25 N5 C27 111.2(4) . . ?
C26 N5 C27 108.5(4) . . ?
C25 N5 Ni2 108.3(2) . . ?
C26 N5 Ni2 113.9(3) . . ?
C27 N5 Ni2 107.5(2) . . ?
C29 N6 C28 110.5(4) . . ?
C29 N6 C30 106.7(3) . . ?
C28 N6 C30 106.3(4) . . ?
C29 N6 Ni2 116.7(3) . . ?
C28 N6 Ni2 104.5(2) . . ?
C30 N6 Ni2 111.7(3) . . ?
C42 N7 C43 125.3(3) . . ?
C42 N7 C41 117.9(3) . . ?
C43 N7 C41 116.8(4) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 S1 121.2(3) . . ?
C2 C1 S1 120.1(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C30 120.3(4) . . ?
C1 C2 C30 120.0(3) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C35 122.9(4) . . ?
C5 C4 C35 120.5(4) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 120.1(4) . . ?
C1 C6 C7 119.0(3) . . ?
N1 C7 C6 115.8(3) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 110.9(4) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 N2 111.9(3) . . ?
C9 C10 H10A 109.2 . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
N2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 114.4(4) . . ?
N2 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N3 C13 C12 110.7(4) . . ?
N3 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 117.3(3) . . ?
N3 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
N3 C15 H15B 108.0 . . ?
C16 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 C15 120.0(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 S2 120.7(3) . . ?
C18 C17 S2 120.6(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 C22 120.6(3) . . ?
C17 C18 C22 119.4(3) . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 116.4(3) . . ?
C19 C20 C31 123.5(3) . . ?
C21 C20 C31 120.0(3) . . ?
C16 C21 C20 122.7(3) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N4 C22 C18 116.9(3) . . ?
N4 C22 H22A 108.1 . . ?
C18 C22 H22A 108.1 . . ?
N4 C22 H22B 108.1 . . ?
C18 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 110.7(4) . . ?
N4 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N5 C25 C24 113.4(4) . . ?
N5 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
N5 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N5 113.7(4) . . ?
C28 C27 H27A 108.8 . . ?
N5 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
N5 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 C27 112.0(4) . . ?
N6 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
N6 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 N6 116.0(3) . . ?
C2 C30 H30A 108.3 . . ?
N6 C30 H30A 108.3 . . ?
C2 C30 H30B 108.3 . . ?
N6 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C34 C31 C32 109.1(4) . . ?
C34 C31 C33 107.9(4) . . ?
C32 C31 C33 108.9(4) . . ?
C34 C31 C20 111.0(3) . . ?
C32 C31 C20 108.5(3) . . ?
C33 C31 C20 111.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36A C35 C38A 111.8(13) . . ?
C36A C35 C37A 110.7(13) . . ?
C38A C35 C37A 110.2(13) . . ?
C36A C35 C36B 37(2) . . ?
C38A C35 C36B 137.8(18) . . ?
C37A C35 C36B 75(2) . . ?
C36A C35 C37B 130.6(16) . . ?
C38A C35 C37B 66(2) . . ?
C37A C35 C37B 44(2) . . ?
C36B C35 C37B 109.1(5) . . ?
C36A C35 C4 113.2(15) . . ?
C38A C35 C4 107.0(15) . . ?
C37A C35 C4 103.6(13) . . ?
C36B C35 C4 112.3(4) . . ?
C37B C35 C4 114.1(5) . . ?
C36A C35 C38B 72(2) . . ?
C38A C35 C38B 44(2) . . ?
C37A C35 C38B 144.9(16) . . ?
C36B C35 C38B 107.5(6) . . ?
C37B C35 C38B 106.3(6) . . ?
C4 C35 C38B 107.1(4) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35 C38B H38D 109.5 . . ?
C35 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C35 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O2 C39 O1 127.7(3) . . ?
O2 C39 C40 116.1(3) . . ?
O1 C39 C40 116.1(3) . . ?
C39 C40 C41 106.8(3) . . ?
C39 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
N7 C41 C40 112.4(3) . . ?
N7 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
N7 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
O3 C42 N7 120.3(4) . . ?
O3 C42 C44 121.6(4) . . ?
N7 C42 C44 118.1(4) . . ?
O4 C43 N7 120.4(4) . . ?
O4 C43 C46 123.1(4) . . ?
N7 C43 C46 116.5(4) . . ?
C47 C44 C45 120.7(3) . . ?
C47 C44 C42 120.8(4) . . ?
C45 C44 C42 118.5(4) . . ?
C44 C45 C46 122.0(3) . . ?
C44 C45 C45 119.1(5) . 2_677 ?
C46 C45 C45 118.9(5) . 2_677 ?
C48 C46 C45 120.3(3) . . ?
C48 C46 C43 120.0(4) . . ?
C45 C46 C43 119.7(4) . . ?
C44 C47 C48 120.6(4) . 2_677 ?
C44 C47 H47 119.7 . . ?
C48 C47 H47 119.7 2_677 . ?
C46 C48 C47 120.4(4) . 2_677 ?
C46 C48 H48 119.8 . . ?
C47 C48 H48 119.8 2_677 . ?
C401 B C301 109.2(4) . . ?
C401 B C101 111.3(4) . . ?
C301 B C101 107.4(4) . . ?
C401 B C201 107.9(4) . . ?
C301 B C201 111.2(4) . . ?
C101 B C201 109.9(4) . . ?
C102 C101 C106 113.9(4) . . ?
C102 C101 B 123.4(4) . . ?
C106 C101 B 122.6(4) . . ?
C103 C102 C101 124.3(4) . . ?
C103 C102 H102 117.9 . . ?
C101 C102 H102 117.9 . . ?
C104 C103 C102 119.9(5) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 118.9(5) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C104 C105 C106 120.2(5) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C105 C106 C101 122.6(4) . . ?
C105 C106 H106 118.7 . . ?
C101 C106 H106 118.7 . . ?
C206 C201 C202 114.3(4) . . ?
C206 C201 B 122.6(4) . . ?
C202 C201 B 123.1(4) . . ?
C203 C202 C201 124.0(5) . . ?
C203 C202 H202 118.0 . . ?
C201 C202 H202 118.0 . . ?
C204 C203 C202 119.9(5) . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 118.4(5) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 H204 120.8 . . ?
C204 C205 C206 120.8(5) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C205 C206 C201 122.5(5) . . ?
C205 C206 H206 118.7 . . ?
C201 C206 H206 118.7 . . ?
C306 C301 C302 113.2(4) . . ?
C306 C301 B 124.5(4) . . ?
C302 C301 B 122.2(4) . . ?
C301 C302 C303 123.1(5) . . ?
C301 C302 H302 118.5 . . ?
C303 C302 H302 118.5 . . ?
C304 C303 C302 120.4(6) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C305 C304 C303 118.3(5) . . ?
C305 C304 H304 120.8 . . ?
C303 C304 H304 120.8 . . ?
C304 C305 C306 120.7(6) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C301 C306 C305 124.1(6) . . ?
C301 C306 H306 117.9 . . ?
C305 C306 H306 117.9 . . ?
C406 C401 C402 113.6(4) . . ?
C406 C401 B 123.0(4) . . ?
C402 C401 B 123.3(4) . . ?
C403 C402 C401 123.2(5) . . ?
C403 C402 H402 118.4 . . ?
C401 C402 H402 118.4 . . ?
C404 C403 C402 120.2(5) . . ?
C404 C403 H403 119.9 . . ?
C402 C403 H403 119.9 . . ?
C403 C404 C405 118.6(5) . . ?
C403 C404 H404 120.7 . . ?
C405 C404 H404 120.7 . . ?
C406 C405 C404 120.0(5) . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 124.4(5) . . ?
C405 C406 H406 117.8 . . ?
C401 C406 H406 117.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C50 C49 1.4884 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C49 N8 1.1116 . ?
Ni1 O1 2.007(2) . ?
Ni1 N2 2.145(3) . ?
Ni1 N1 2.244(3) . ?
Ni1 N3 2.305(3) . ?
Ni1 S2 2.4692(11) . ?
Ni1 S1 2.4770(11) . ?
Ni2 O2 2.007(2) . ?
Ni2 N5 2.150(3) . ?
Ni2 N6 2.268(3) . ?
Ni2 N4 2.288(3) . ?
Ni2 S2 2.4608(11) . ?
Ni2 S1 2.4694(11) . ?
S1 C1 1.770(4) . ?
S2 C17 1.761(3) . ?
O1 C39 1.262(4) . ?
O2 C39 1.247(4) . ?
O3 C42 1.217(5) . ?
O4 C43 1.210(5) . ?
N1 C8 1.483(5) . ?
N1 C9 1.485(5) . ?
N1 C7 1.492(5) . ?
N2 C11 1.469(6) . ?
N2 C12 1.489(6) . ?
N2 C10 1.498(5) . ?
N3 C14 1.479(5) . ?
N3 C13 1.481(5) . ?
N3 C15 1.481(5) . ?
N4 C23 1.481(5) . ?
N4 C22 1.484(5) . ?
N4 C24 1.487(5) . ?
N5 C25 1.473(6) . ?
N5 C26 1.479(6) . ?
N5 C27 1.490(6) . ?
N6 C29 1.466(5) . ?
N6 C28 1.477(6) . ?
N6 C30 1.496(5) . ?
N7 C42 1.383(6) . ?
N7 C43 1.403(6) . ?
N7 C41 1.471(4) . ?
C1 C6 1.388(6) . ?
C1 C2 1.405(6) . ?
C2 C3 1.396(5) . ?
C2 C30 1.490(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.401(6) . ?
C4 C35 1.523(6) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.496(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.495(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.508(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.394(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.411(5) . ?
C18 C19 1.402(5) . ?
C18 C22 1.491(5) . ?
C19 C20 1.385(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.398(5) . ?
C20 C31 1.535(5) . ?
C21 H21 0.9400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.518(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.487(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C34 1.517(6) . ?
C31 C32 1.532(6) . ?
C31 C33 1.533(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36A 1.49(4) . ?
C35 C38A 1.49(4) . ?
C35 C37A 1.51(4) . ?
C35 C36B 1.516(8) . ?
C35 C37B 1.517(8) . ?
C35 C38B 1.545(9) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A H36C 0.9700 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A H37C 0.9700 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A H38C 0.9700 . ?
C36B H36D 0.9700 . ?
C36B H36E 0.9700 . ?
C36B H36F 0.9700 . ?
C37B H37D 0.9700 . ?
C37B H37E 0.9700 . ?
C37B H37F 0.9700 . ?
C38B H38D 0.9700 . ?
C38B H38E 0.9700 . ?
C38B H38F 0.9700 . ?
C39 C40 1.511(4) . ?
C40 C41 1.529(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C44 1.482(5) . ?
C43 C46 1.480(5) . ?
C44 C47 1.360(6) . ?
C44 C45 1.412(5) . ?
C45 C46 1.414(6) . ?
C45 C45 1.417(6) 2_677 ?
C46 C48 1.373(6) . ?
C47 C48 1.401(5) 2_677 ?
C47 H47 0.9400 . ?
C48 C47 1.401(5) 2_677 ?
C48 H48 0.9400 . ?
B C401 1.629(7) . ?
B C301 1.649(6) . ?
B C101 1.649(7) . ?
B C201 1.651(7) . ?
C101 C102 1.386(6) . ?
C101 C106 1.400(6) . ?
C102 C103 1.378(6) . ?
C102 H102 0.9400 . ?
C103 C104 1.371(7) . ?
C103 H103 0.9400 . ?
C104 C105 1.365(7) . ?
C104 H104 0.9400 . ?
C105 C106 1.400(7) . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C201 C206 1.395(7) . ?
C201 C202 1.396(6) . ?
C202 C203 1.396(6) . ?
C202 H202 0.9400 . ?
C203 C204 1.363(7) . ?
C203 H203 0.9400 . ?
C204 C205 1.391(8) . ?
C204 H204 0.9400 . ?
C205 C206 1.395(7) . ?
C205 H205 0.9400 . ?
C206 H206 0.9400 . ?
C301 C306 1.366(7) . ?
C301 C302 1.391(7) . ?
C302 C303 1.392(7) . ?
C302 H302 0.9400 . ?
C303 C304 1.357(9) . ?
C303 H303 0.9400 . ?
C304 C305 1.339(10) . ?
C304 H304 0.9400 . ?
C305 C306 1.389(8) . ?
C305 H305 0.9400 . ?
C306 H306 0.9400 . ?
C401 C406 1.389(6) . ?
C401 C402 1.410(6) . ?
C402 C403 1.393(8) . ?
C402 H402 0.9400 . ?
C403 C404 1.374(8) . ?
C403 H403 0.9400 . ?
C404 C405 1.385(7) . ?
C404 H404 0.9400 . ?
C405 C406 1.381(7) . ?
C405 H405 0.9400 . ?
C406 H406 0.9400 . ?
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
1 -0.034 0.500 0.000 670.6 40.9
2 0.464 0.038 0.655 12.2 0.2
3 0.536 0.962 0.345 12.2 1.1
