#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:48:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229957.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_7229957
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: high dimensional coordination networks based on
 methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the
 1,3-alternate conformation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1130
_journal_paper_doi               10.1039/C7CE02105D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C78 H86 N6 Ni2 O10 S8,C1.25 H1.25 N0.25,2(C0.5 H2 O0.5)'
_chemical_formula_sum            'C80.75 H93.25 N6.25 Ni2 O11.5 S8'
_chemical_formula_weight         1709.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.2980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5031(8)
_cell_length_b                   45.605(2)
_cell_length_c                   19.9347(9)
_cell_measurement_reflns_used    22000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     18829.7(14)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.050
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22682
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7180
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         22682
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1135P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8719
_reflns_number_total             22682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02105d1.cif
_cod_data_source_block           e3422b_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229954--7229959.cif.
;
_cod_original_cell_volume        18829.7(13)
_cod_original_formula_sum        'C80.75 H93.25 N6.25 Ni2 O11.50 S8'
_cod_database_code               7229957
_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   0.957
_shelx_estimated_absorpt_t_max   0.963
_diffrn_reflns_v_r_equivalents   0.032
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ni1 Ni 0.11577(5) 0.29320(2) 0.58825(7) 0.0811(4) Uani 1 1 d . . .
S1 S -0.01656(8) 0.41586(3) 0.43670(10) 0.0390(4) Uani 1 1 d . . .
C1 C 0.0440(3) 0.43323(12) 0.4273(4) 0.0335(14) Uani 1 1 d . . .
C2 C 0.0864(3) 0.41781(12) 0.4145(3) 0.0341(14) Uani 1 1 d . . .
C3 C 0.1329(3) 0.43429(12) 0.4084(4) 0.0325(14) Uani 1 1 d . . .
C4 C 0.1365(3) 0.46449(12) 0.4199(4) 0.0364(15) Uani 1 1 d . . .
H4 H 0.1682 0.4752 0.4165 0.044 Uiso 1 1 calc R U .
C5 C 0.0961(3) 0.47961(13) 0.4362(4) 0.0367(15) Uani 1 1 d . . .
C6 C 0.0502(3) 0.46369(13) 0.4387(4) 0.0408(15) Uani 1 1 d . . .
H6 H 0.0210 0.4736 0.4485 0.049 Uiso 1 1 calc R U .
S2 S 0.08272(7) 0.37876(3) 0.40843(10) 0.0403(4) Uani 1 1 d . . .
C7 C 0.1585(3) 0.36852(15) 0.4941(5) 0.061(2) Uani 1 1 d . . .
H7A H 0.1935 0.3740 0.4856 0.073 Uiso 1 1 calc R U .
H7B H 0.1651 0.3798 0.5403 0.073 Uiso 1 1 calc R U .
C8 C 0.1638(4) 0.33680(15) 0.5131(5) 0.061(2) Uani 1 1 d . . .
O1 O 0.1212(2) 0.32704(11) 0.5246(4) 0.0780(18) Uani 1 1 d . . .
O2 O 0.2110(4) 0.32344(15) 0.5239(6) 0.144(4) Uani 1 1 d . . .
C9 C 0.1002(3) 0.51266(13) 0.4475(5) 0.0512(19) Uani 1 1 d . . .
C10 C 0.1223(7) 0.5194(2) 0.5361(8) 0.132(5) Uani 1 1 d . . .
H10A H 0.1596 0.5071 0.5719 0.198 Uiso 1 1 calc R U .
H10B H 0.0867 0.5150 0.5437 0.198 Uiso 1 1 calc R U .
H10C H 0.1342 0.5401 0.5478 0.198 Uiso 1 1 calc R U .
C11 C 0.0358(5) 0.5270(2) 0.3935(10) 0.175(8) Uani 1 1 d . . .
H11A H 0.0419 0.5481 0.3906 0.263 Uiso 1 1 calc R U .
H11B H 0.0081 0.5238 0.4145 0.263 Uiso 1 1 calc R U .
H11C H 0.0154 0.5184 0.3404 0.263 Uiso 1 1 calc R U .
C12 C 0.1500(5) 0.52711(17) 0.4373(7) 0.101(4) Uani 1 1 d . . .
H12A H 0.1898 0.5155 0.4642 0.151 Uiso 1 1 calc R U .
H12B H 0.1589 0.5468 0.4603 0.151 Uiso 1 1 calc R U .
H12C H 0.1341 0.5285 0.3806 0.151 Uiso 1 1 calc R U .
S3 S 0.19155(7) 0.41858(3) 0.39286(10) 0.0360(4) Uani 1 1 d . . .
C13 C 0.1440(3) 0.40094(11) 0.2976(4) 0.0348(14) Uani 1 1 d . . .
C14 C 0.1040(3) 0.41618(11) 0.2281(4) 0.0282(13) Uani 1 1 d . . .
C15 C 0.0690(3) 0.39974(12) 0.1594(4) 0.0351(14) Uani 1 1 d . . .
C16 C 0.0757(3) 0.36886(12) 0.1600(4) 0.0374(15) Uani 1 1 d . . .
H16 H 0.0505 0.3581 0.1122 0.045 Uiso 1 1 calc R U .
C17 C 0.1191(3) 0.35421(11) 0.2303(4) 0.0383(16) Uani 1 1 d . . .
C18 C 0.1523(3) 0.37066(13) 0.2980(4) 0.0413(16) Uani 1 1 d . . .
H18 H 0.1818 0.3612 0.3467 0.050 Uiso 1 1 calc R U .
S4 S 0.09717(7) 0.45511(3) 0.22524(10) 0.0371(4) Uani 1 1 d . . .
C19 C 0.1762(3) 0.46517(12) 0.2463(4) 0.0370(15) Uani 1 1 d . . .
H19A H 0.2094 0.4535 0.2919 0.044 Uiso 1 1 calc R U .
H19B H 0.1790 0.4604 0.1998 0.044 Uiso 1 1 calc R U .
C20 C 0.1900(4) 0.49704(13) 0.2650(4) 0.0433(16) Uani 1 1 d . . .
O3 O 0.2491(2) 0.50382(9) 0.3012(3) 0.0523(12) Uani 1 1 d . . .
O4 O 0.1437(3) 0.51371(10) 0.2418(4) 0.0811(19) Uani 1 1 d . . .
C21 C 0.1264(3) 0.32080(13) 0.2311(4) 0.0543(19) Uani 1 1 d D . .
C22 C 0.0919(9) 0.3097(3) 0.2691(10) 0.091(8) Uani 0.5 1 d D . P
H22A H 0.0453 0.3098 0.2302 0.136 Uiso 0.5 1 calc R U P
H22B H 0.1017 0.3224 0.3139 0.136 Uiso 0.5 1 calc R U P
H22C H 0.1061 0.2897 0.2883 0.136 Uiso 0.5 1 calc R U P
C23 C 0.1049(9) 0.3076(3) 0.1490(9) 0.114(11) Uani 0.5 1 d D . P
H23A H 0.1033 0.2862 0.1516 0.171 Uiso 0.5 1 calc R U P
H23B H 0.1358 0.3131 0.1344 0.171 Uiso 0.5 1 calc R U P
H23C H 0.0620 0.3150 0.1091 0.171 Uiso 0.5 1 calc R U P
C24 C 0.2001(7) 0.3131(4) 0.2896(9) 0.084(6) Uani 0.5 1 d D . P
H24A H 0.2109 0.3144 0.3445 0.126 Uiso 0.5 1 calc R U P
H24B H 0.2267 0.3270 0.2817 0.126 Uiso 0.5 1 calc R U P
H24C H 0.2083 0.2931 0.2790 0.126 Uiso 0.5 1 calc R U P
C23A C 0.0785(7) 0.3064(3) 0.1511(7) 0.114(11) Uani 0.5 1 d D . P
H23D H 0.0917 0.3103 0.1135 0.171 Uiso 0.5 1 calc R U P
H23E H 0.0352 0.3144 0.1303 0.171 Uiso 0.5 1 calc R U P
H23F H 0.0779 0.2851 0.1584 0.171 Uiso 0.5 1 calc R U P
C22A C 0.1202(8) 0.3069(3) 0.2990(10) 0.091(8) Uani 0.5 1 d D . P
H22D H 0.0864 0.2919 0.2764 0.136 Uiso 0.5 1 calc R U P
H22E H 0.1090 0.3223 0.3240 0.136 Uiso 0.5 1 calc R U P
H22F H 0.1615 0.2980 0.3388 0.136 Uiso 0.5 1 calc R U P
C24A C 0.1961(6) 0.3149(4) 0.2530(10) 0.084(6) Uani 0.5 1 d D . P
H24D H 0.2050 0.2938 0.2607 0.126 Uiso 0.5 1 calc R U P
H24E H 0.2265 0.3253 0.3022 0.126 Uiso 0.5 1 calc R U P
H24F H 0.2012 0.3219 0.2102 0.126 Uiso 0.5 1 calc R U P
N1 N 0.0711(7) 0.2663(3) 0.4880(5) 0.106(4) Uani 1 1 d . . .
C25 C 0.0327(7) 0.2438(3) 0.4785(5) 0.106(4) Uani 1 1 d . . .
H25 H 0.0236 0.2412 0.5190 0.127 Uiso 1 1 calc R U .
C26 C 0.0048(6) 0.2239(2) 0.4173(7) 0.106(4) Uani 1 1 d . . .
H26 H -0.0224 0.2086 0.4153 0.127 Uiso 1 1 calc R U .
C27 C 0.0177(6) 0.2272(2) 0.3617(8) 0.118(4) Uani 1 1 d . . .
H27 H 0.0012 0.2139 0.3187 0.141 Uiso 1 1 calc R U .
C28 C 0.0557(7) 0.2506(3) 0.3672(9) 0.131(5) Uani 1 1 d . . .
H28 H 0.0657 0.2541 0.3279 0.157 Uiso 1 1 calc R U .
C29 C 0.0781(5) 0.2684(2) 0.4315(8) 0.102(4) Uani 1 1 d . . .
H29 H 0.1028 0.2848 0.4331 0.122 Uiso 1 1 calc R U .
N2 N 0.0305(3) 0.31142(14) 0.5672(4) 0.0700(19) Uani 1 1 d . . .
C30 C -0.0131(6) 0.2979(2) 0.5826(6) 0.100(4) Uani 1 1 d . . .
H30 H -0.0078 0.2773 0.5924 0.120 Uiso 1 1 calc R U .
C31 C -0.0604(6) 0.3104(3) 0.5850(7) 0.103(4) Uani 1 1 d . . .
H31 H -0.0877 0.2992 0.5956 0.123 Uiso 1 1 calc R U .
C32 C -0.0688(5) 0.3389(3) 0.5721(6) 0.096(3) Uani 1 1 d . . .
H32 H -0.1015 0.3486 0.5757 0.115 Uiso 1 1 calc R U .
C33 C -0.0299(4) 0.3553(2) 0.5531(6) 0.089(3) Uani 1 1 d . . .
H33 H -0.0365 0.3758 0.5425 0.107 Uiso 1 1 calc R U .
C34 C 0.0170(4) 0.3410(2) 0.5506(5) 0.075(3) Uani 1 1 d . . .
H34 H 0.0425 0.3518 0.5366 0.089 Uiso 1 1 calc R U .
N3 N 0.1597(3) 0.32125(12) 0.6942(3) 0.102(3) Uani 1 1 d G . .
C35 C 0.1357(3) 0.32021(16) 0.7435(5) 0.141(5) Uani 1 1 d G . .
H35 H 0.1025 0.3067 0.7330 0.169 Uiso 1 1 calc R U .
C36 C 0.1601(4) 0.33900(19) 0.8083(5) 0.125(4) Uani 1 1 d G . .
H36 H 0.1437 0.3383 0.8420 0.150 Uiso 1 1 calc R U .
C37 C 0.2086(4) 0.35882(15) 0.8237(4) 0.121(4) Uani 1 1 d G . .
H37 H 0.2253 0.3717 0.8680 0.145 Uiso 1 1 calc R U .
C38 C 0.2326(3) 0.35986(13) 0.7744(5) 0.111(4) Uani 1 1 d G . .
H38 H 0.2657 0.3734 0.7850 0.133 Uiso 1 1 calc R U .
C39 C 0.2081(3) 0.34108(14) 0.7097(4) 0.103(3) Uani 1 1 d G . .
H39 H 0.2246 0.3418 0.6760 0.124 Uiso 1 1 calc R U .
O5 O 0.2091(5) 0.2770(2) 0.6116(13) 0.220(10) Uani 1 1 d D . .
H5D H 0.232(5) 0.291(2) 0.645(5) 0.286 Uiso 1 1 d D U .
H5E H 0.231(4) 0.2645(18) 0.598(7) 0.286 Uiso 1 1 d D U .
Ni2 Ni 0.31461(4) 0.53612(2) 0.36748(5) 0.0384(3) Uani 1 1 d . . .
S5 S 0.5000 0.57959(4) 0.7500 0.0428(6) Uani 1 2 d S T P
C40 C 0.5539(3) 0.60385(12) 0.7421(4) 0.0358(15) Uani 1 1 d . . .
C41 C 0.5333(3) 0.62213(13) 0.6761(4) 0.0351(14) Uani 1 1 d . . .
C42 C 0.5790(3) 0.63945(13) 0.6755(4) 0.0350(14) Uani 1 1 d . . .
C43 C 0.6439(3) 0.63661(14) 0.7351(4) 0.0415(16) Uani 1 1 d . . .
H43 H 0.6750 0.6480 0.7320 0.050 Uiso 1 1 calc R U .
C44 C 0.6647(3) 0.61765(13) 0.7988(4) 0.0401(16) Uani 1 1 d . . .
C45 C 0.6184(3) 0.60264(12) 0.8018(4) 0.0344(14) Uani 1 1 d . . .
H45 H 0.6307 0.5908 0.8469 0.041 Uiso 1 1 calc R U .
S6 S 0.45001(8) 0.62263(4) 0.59719(11) 0.0474(4) Uani 1 1 d . . .
C46 C 0.4546(4) 0.60321(18) 0.5213(5) 0.066(2) Uani 1 1 d . . .
H46A H 0.4673 0.6169 0.4933 0.079 Uiso 1 1 calc R U .
H46B H 0.4874 0.5875 0.5457 0.079 Uiso 1 1 calc R U .
C47 C 0.3897(4) 0.59032(16) 0.4640(4) 0.057(2) Uani 1 1 d . . .
O6 O 0.3886(2) 0.56474(9) 0.4413(3) 0.0461(11) Uani 1 1 d . . .
O7 O 0.3404(3) 0.60578(13) 0.4417(4) 0.118(3) Uani 1 1 d . . .
C48 C 0.7355(3) 0.61636(16) 0.8648(5) 0.057(2) Uani 1 1 d . . .
C49 C 0.7728(5) 0.6054(4) 0.8317(8) 0.131(5) Uani 1 1 d . . .
H49A H 0.8142 0.6157 0.8565 0.197 Uiso 1 1 calc R U .
H49B H 0.7485 0.6088 0.7742 0.197 Uiso 1 1 calc R U .
H49C H 0.7806 0.5843 0.8422 0.197 Uiso 1 1 calc R U .
C50 C 0.7483(4) 0.6012(3) 0.9367(6) 0.131(5) Uani 1 1 d . . .
H50A H 0.7217 0.5834 0.9218 0.197 Uiso 1 1 calc R U .
H50B H 0.7378 0.6142 0.9674 0.197 Uiso 1 1 calc R U .
H50C H 0.7941 0.5957 0.9689 0.197 Uiso 1 1 calc R U .
C51 C 0.7618(6) 0.6480(3) 0.8932(9) 0.131(5) Uani 1 1 d . . .
H51A H 0.7349 0.6581 0.9087 0.197 Uiso 1 1 calc R U .
H51B H 0.7607 0.6587 0.8499 0.197 Uiso 1 1 calc R U .
H51C H 0.8064 0.6470 0.9388 0.197 Uiso 1 1 calc R U .
S7 S 0.56008(8) 0.66486(4) 0.59777(10) 0.0441(4) Uani 1 1 d . . .
C52 C 0.5095(3) 0.69122(12) 0.6060(4) 0.0386(15) Uani 1 1 d . . .
C53 C 0.5296(3) 0.70850(12) 0.6730(4) 0.0378(15) Uani 1 1 d . . .
C54 C 0.4831(3) 0.72752(12) 0.6699(4) 0.0406(16) Uani 1 1 d . . .
C55 C 0.4229(3) 0.73059(14) 0.6024(4) 0.0461(17) Uani 1 1 d . . .
H55 H 0.3930 0.7437 0.6029 0.055 Uiso 1 1 calc R U .
C56 C 0.4043(3) 0.71491(14) 0.5325(4) 0.0425(16) Uani 1 1 d . . .
C57 C 0.4480(3) 0.69449(14) 0.5375(4) 0.0431(16) Uani 1 1 d . . .
H57 H 0.4359 0.6823 0.4931 0.052 Uiso 1 1 calc R U .
S8 S 0.60748(10) 0.70539(4) 0.75917(12) 0.0598(5) Uani 1 1 d D . .
C58 C 0.6544(6) 0.7137(2) 0.7273(9) 0.079(6) Uani 0.5 1 d D . P
H58A H 0.6404 0.7026 0.6780 0.095 Uiso 0.5 1 calc R U P
H58B H 0.6991 0.7076 0.7674 0.095 Uiso 0.5 1 calc R U P
C58A C 0.6420(7) 0.7387(3) 0.7835(10) 0.066(4) Uani 0.5 1 d D . P
H58C H 0.6836 0.7379 0.8351 0.079 Uiso 0.5 1 calc R U P
H58D H 0.6134 0.7530 0.7875 0.079 Uiso 0.5 1 calc R U P
C59 C 0.6539(4) 0.74872(19) 0.7095(8) 0.104(4) Uani 1 1 d D U .
O8 O 0.6087(3) 0.76094(14) 0.6549(4) 0.110(3) Uani 1 1 d D U .
O9 O 0.7167(3) 0.74946(13) 0.7366(4) 0.103 Uani 1 1 d D U .
C60 C 0.3382(4) 0.71849(17) 0.4594(5) 0.0579(19) Uani 1 1 d . . .
C61 C 0.2886(5) 0.7097(4) 0.4744(7) 0.152(6) Uani 1 1 d . . .
H61A H 0.2463 0.7165 0.4309 0.227 Uiso 1 1 calc R U .
H61B H 0.2978 0.7183 0.5245 0.227 Uiso 1 1 calc R U .
H61C H 0.2881 0.6882 0.4779 0.227 Uiso 1 1 calc R U .
C62 C 0.3307(5) 0.7052(3) 0.3900(6) 0.122(5) Uani 1 1 d . . .
H62A H 0.3401 0.6842 0.3994 0.183 Uiso 1 1 calc R U .
H62B H 0.3607 0.7144 0.3779 0.183 Uiso 1 1 calc R U .
H62C H 0.2863 0.7080 0.3452 0.183 Uiso 1 1 calc R U .
C63 C 0.3250(6) 0.7526(3) 0.4439(7) 0.145(5) Uani 1 1 d . . .
H63A H 0.3596 0.7617 0.4402 0.218 Uiso 1 1 calc R U .
H63B H 0.3238 0.7616 0.4878 0.218 Uiso 1 1 calc R U .
H63C H 0.2835 0.7558 0.3941 0.218 Uiso 1 1 calc R U .
S9 S 0.5000 0.75150(5) 0.7500 0.0517(7) Uani 1 2 d S T P
N4 N 0.3273(2) 0.51593(11) 0.4712(3) 0.0427(13) Uani 1 1 d . . .
C64 C 0.3216(3) 0.48692(15) 0.4753(5) 0.0512(18) Uani 1 1 d . . .
H64 H 0.3127 0.4752 0.4313 0.061 Uiso 1 1 calc R U .
C65 C 0.3282(3) 0.47312(16) 0.5426(5) 0.0561(19) Uani 1 1 d . . .
H65 H 0.3232 0.4525 0.5438 0.067 Uiso 1 1 calc R U .
C66 C 0.3418(4) 0.48990(17) 0.6051(5) 0.062(2) Uani 1 1 d . . .
H66 H 0.3472 0.4810 0.6514 0.074 Uiso 1 1 calc R U .
C67 C 0.3477(4) 0.51945(18) 0.6028(5) 0.064(2) Uani 1 1 d . . .
H67 H 0.3566 0.5313 0.6466 0.077 Uiso 1 1 calc R U .
C68 C 0.3407(3) 0.53193(15) 0.5352(4) 0.0524(18) Uani 1 1 d . . .
H68 H 0.3455 0.5526 0.5339 0.063 Uiso 1 1 calc R U .
N5 N 0.3026(3) 0.55710(11) 0.2653(3) 0.0434(13) Uani 1 1 d . . .
C69 C 0.2458(3) 0.55357(14) 0.1939(5) 0.0506(18) Uani 1 1 d . . .
H69 H 0.2122 0.5422 0.1911 0.061 Uiso 1 1 calc R U .
C70 C 0.2368(4) 0.56621(17) 0.1266(5) 0.060(2) Uani 1 1 d . . .
H70 H 0.1967 0.5639 0.0777 0.072 Uiso 1 1 calc R U .
C71 C 0.2849(4) 0.58212(16) 0.1289(5) 0.057(2) Uani 1 1 d . . .
H71 H 0.2795 0.5907 0.0823 0.069 Uiso 1 1 calc R U .
C72 C 0.3404(4) 0.58523(17) 0.1999(5) 0.064(2) Uani 1 1 d . . .
H72 H 0.3748 0.5963 0.2037 0.077 Uiso 1 1 calc R U .
C73 C 0.3478(4) 0.57268(16) 0.2663(5) 0.058(2) Uani 1 1 d . . .
H73 H 0.3874 0.5754 0.3155 0.069 Uiso 1 1 calc R U .
N6 N 0.3857(3) 0.50855(12) 0.3676(3) 0.0479(14) Uani 1 1 d . . .
C74 C 0.3705(4) 0.4829(2) 0.3314(5) 0.081(3) Uani 1 1 d . . .
H74 H 0.3269 0.4766 0.3052 0.097 Uiso 1 1 calc R U .
C75 C 0.4143(5) 0.4650(2) 0.3296(6) 0.105(4) Uani 1 1 d . . .
H75 H 0.4011 0.4465 0.3039 0.126 Uiso 1 1 calc R U .
C76 C 0.4763(5) 0.4737(3) 0.3646(7) 0.107(4) Uani 1 1 d . . .
H76 H 0.5069 0.4617 0.3621 0.129 Uiso 1 1 calc R U .
C77 C 0.4942(5) 0.4999(3) 0.4037(8) 0.118(4) Uani 1 1 d . . .
H77 H 0.5376 0.5066 0.4292 0.142 Uiso 1 1 calc R U .
C78 C 0.4462(4) 0.51691(19) 0.4050(7) 0.091(3) Uani 1 1 d . . .
H78 H 0.4583 0.5348 0.4337 0.109 Uiso 1 1 calc R U .
O10 O 0.2488(3) 0.56412(11) 0.3703(3) 0.0608(13) Uani 1 1 d D . .
H10D H 0.242(4) 0.5471(7) 0.375(5) 0.085 Uiso 1 1 d D U .
H10E H 0.267(4) 0.5787(10) 0.397(4) 0.085 Uiso 1 1 d D U .
C79 C 0.0953(4) 0.5838(2) 0.1614(6) 0.095(3) Uani 1 1 d D . .
H79A H 0.0483 0.5820 0.1350 0.143 Uiso 1 1 calc R U .
H79B H 0.1095 0.5732 0.1306 0.143 Uiso 1 1 calc R U .
H79C H 0.1071 0.6045 0.1652 0.143 Uiso 1 1 calc R U .
O11 O 0.1268(3) 0.57105(12) 0.2420(4) 0.0851(19) Uani 1 1 d D . .
H11 H 0.1045 0.5571 0.2419 0.128 Uiso 1 1 calc R U .
N7 N 0.3603(9) 0.3891(4) 0.5134(15) 0.085(5) Uani 0.25 1 d G . P
C82 C 0.3423(8) 0.3965(5) 0.4366(13) 0.085(5) Uani 0.25 1 d G . P
H82 H 0.3063 0.3871 0.3926 0.102 Uiso 0.25 1 calc R U P
C83 C 0.3768(10) 0.4176(5) 0.4241(12) 0.085(5) Uani 0.25 1 d G . P
H83 H 0.3644 0.4227 0.3715 0.102 Uiso 0.25 1 calc R U P
C84 C 0.4293(10) 0.4314(4) 0.4884(16) 0.085(5) Uani 0.25 1 d G . P
H84 H 0.4529 0.4458 0.4799 0.102 Uiso 0.25 1 calc R U P
C85 C 0.4474(8) 0.4240(5) 0.5653(13) 0.085(5) Uani 0.25 1 d G . P
H85 H 0.4833 0.4334 0.6092 0.102 Uiso 0.25 1 calc R U P
C86 C 0.4129(10) 0.4028(5) 0.5778(12) 0.085(5) Uani 0.25 1 d G . P
H86 H 0.4252 0.3978 0.6303 0.102 Uiso 0.25 1 calc R U P
C81 C 0.3340(9) 0.3179(5) 0.4948(13) 0.148(13) Uani 0.5 1 d D . P
H81A H 0.3578 0.3221 0.4690 0.222 Uiso 0.5 1 calc R U P
H81B H 0.3004 0.3033 0.4636 0.222 Uiso 0.5 1 calc R U P
H81C H 0.3004 0.3033 0.4636 0.222 Uiso 0.5 1 calc R U P
O13 O 0.3041(7) 0.3451(3) 0.4999(11) 0.131(7) Uani 0.5 1 d D . P
H13 H 0.3170 0.3484 0.5476 0.197 Uiso 0.5 1 calc R U P
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'
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'
N N 0.0061 0.0033 '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
O1 Ni1 O8 176.8(3) . 3_445
O1 Ni1 N2 88.0(2) . .
O8 Ni1 N2 89.7(3) 3_445 .
O1 Ni1 N1 91.43(19) . .
O8 Ni1 N1 90.9(2) 3_445 .
N2 Ni1 N1 94.89(19) . .
O1 Ni1 N3 89.8(2) . .
O8 Ni1 N3 87.8(3) 3_445 .
N2 Ni1 N3 83.3(3) . .
N1 Ni1 N3 177.8(2) . .
O1 Ni1 O5 88.9(4) . .
O8 Ni1 O5 93.4(4) 3_445 .
N2 Ni1 O5 176.0(3) . .
N1 Ni1 O5 87.7(6) . .
N3 Ni1 O5 94.2(6) . .
C1 S1 C15 103.4(3) . 2
C2 C1 C6 120.4(5) . .
C2 C1 S1 122.9(4) . .
C6 C1 S1 116.5(4) . .
C1 C2 C3 117.4(5) . .
C1 C2 S2 120.2(4) . .
C3 C2 S2 122.4(4) . .
C4 C3 C2 119.4(5) . .
C4 C3 S3 116.3(4) . .
C2 C3 S3 124.1(4) . .
C5 C4 C3 122.9(5) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C6 C5 C4 116.9(6) . .
C6 C5 C9 120.9(5) . .
C4 C5 C9 122.1(5) . .
C5 C6 C1 122.7(6) . .
C5 C6 H6 118.6 . .
C1 C6 H6 118.6 . .
C2 S2 C7 101.9(3) . .
C8 C7 S2 113.7(5) . .
C8 C7 H7A 108.8 . .
S2 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
S2 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
O2 C8 O1 126.1(7) . .
O2 C8 C7 118.6(7) . .
O1 C8 C7 114.9(7) . .
C8 O1 Ni1 135.4(5) . .
C12 C9 C11 109.5(9) . .
C12 C9 C5 114.3(6) . .
C11 C9 C5 111.3(6) . .
C12 C9 C10 104.6(7) . .
C11 C9 C10 108.5(10) . .
C5 C9 C10 108.3(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.4 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C3 S3 C13 103.7(3) . .
C14 C13 C18 121.7(6) . .
C14 C13 S3 123.0(4) . .
C18 C13 S3 115.2(5) . .
C15 C14 C13 116.9(5) . .
C15 C14 S4 120.7(5) . .
C13 C14 S4 122.5(4) . .
C14 C15 C16 121.5(6) . .
C14 C15 S1 123.0(4) . 2
C16 C15 S1 115.4(5) . 2
C17 C16 C15 120.4(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 117.4(5) . .
C18 C17 C21 122.0(6) . .
C16 C17 C21 120.5(6) . .
C17 C18 C13 122.0(6) . .
C17 C18 H18 119.0 . .
C13 C18 H18 119.0 . .
C14 S4 C19 100.1(2) . .
C20 C19 S4 112.1(4) . .
C20 C19 H19A 109.2 . .
S4 C19 H19A 109.2 . .
C20 C19 H19B 109.2 . .
S4 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
O4 C20 O3 127.4(6) . .
O4 C20 C19 117.8(6) . .
O3 C20 C19 114.7(6) . .
C20 O3 Ni2 143.6(4) . .
C22 C21 C23A 93.2(9) . .
C22 C21 C17 104.3(7) . .
C23A C21 C17 113.3(7) . .
C22 C21 C24A 129.7(10) . .
C23A C21 C24A 109.7(8) . .
C17 C21 C24A 106.2(8) . .
C22 C21 C23 116.1(10) . .
C23A C21 C23 25.2(7) . .
C17 C21 C23 113.8(8) . .
C24A C21 C23 86.1(9) . .
C22 C21 C22A 24.0(9) . .
C23A C21 C22A 110.5(9) . .
C17 C21 C22A 110.2(8) . .
C24A C21 C22A 106.6(9) . .
C23 C21 C22A 128.2(10) . .
C22 C21 C24 106.4(9) . .
C23A C21 C24 127.6(9) . .
C17 C21 C24 108.0(8) . .
C24A C21 C24 25.4(8) . .
C23 C21 C24 107.7(9) . .
C22A C21 C24 82.6(9) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C23A H23D 109.5 . .
C21 C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C21 C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C21 C22A H22D 109.5 . .
C21 C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C21 C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21 C24A H24D 109.5 . .
C21 C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C21 C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C29 N1 C25 111.2(5) . .
C29 N1 Ni1 124.9(5) . .
N1 C25 C26 127.7(4) . .
N1 C25 H25 116.1 . .
C26 C25 H25 116.1 . .
C27 C26 C25 116.3(9) . .
C27 C26 H26 121.8 . .
C25 C26 H26 121.8 . .
C26 C27 C28 118.6(12) . .
C26 C27 H27 120.7 . .
C28 C27 H27 120.7 . .
C29 C28 C27 116.8(11) . .
C29 C28 H28 121.6 . .
C27 C28 H28 121.6 . .
N1 C29 C28 129.2(8) . .
N1 C29 H29 115.4 . .
C28 C29 H29 115.4 . .
C34 N2 C30 111.7(8) . .
C34 N2 Ni1 121.7(5) . .
C30 N2 Ni1 125.6(7) . .
C31 C30 N2 127.2(10) . .
C31 C30 H30 116.4 . .
N2 C30 H30 116.4 . .
C30 C31 C32 118.0(9) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C31 C32 C33 121.0(10) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 117.6(10) . .
C34 C33 H33 121.2 . .
C32 C33 H33 121.2 . .
C33 C34 N2 124.4(8) . .
C33 C34 H34 117.8 . .
N2 C34 H34 117.8 . .
C35 N3 C39 120.0 . .
C35 N3 Ni1 119.0(4) . .
C39 N3 Ni1 120.9(4) . .
N3 C35 C36 120.0 . .
N3 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 N3 120.0 . .
C38 C39 H39 120.0 . .
N3 C39 H39 120.0 . .
Ni1 O5 H5D 95(7) . .
Ni1 O5 H5E 148(7) . .
H5D O5 H5E 116(5) . .
O3 Ni2 O6 173.20(19) . .
O3 Ni2 O10 96.2(2) . .
O6 Ni2 O10 89.45(19) . .
O3 Ni2 N5 92.6(2) . .
O6 Ni2 N5 91.00(19) . .
O10 Ni2 N5 92.1(2) . .
O3 Ni2 N4 88.48(19) . .
O6 Ni2 N4 87.97(18) . .
O10 Ni2 N4 87.3(2) . .
N5 Ni2 N4 178.8(2) . .
O3 Ni2 N6 86.3(2) . .
O6 Ni2 N6 88.11(19) . .
O10 Ni2 N6 177.5(2) . .
N5 Ni2 N6 87.8(2) . .
N4 Ni2 N6 92.8(2) . .
O3 Ni2 H10D 78.5(15) . .
O6 Ni2 H10D 105.9(16) . .
O10 Ni2 H10D 23.1(6) . .
N5 Ni2 H10D 107.5(19) . .
N4 Ni2 H10D 72.3(19) . .
N6 Ni2 H10D 158.7(7) . .
C40 S5 C40 103.8(4) 2_656 .
C45 C40 C41 120.3(5) . .
C45 C40 S5 117.2(5) . .
C41 C40 S5 122.4(5) . .
C42 C41 C40 117.6(5) . .
C42 C41 S6 122.4(5) . .
C40 C41 S6 120.0(4) . .
C41 C42 C43 120.3(6) . .
C41 C42 S7 123.0(5) . .
C43 C42 S7 116.6(5) . .
C44 C43 C42 122.1(6) . .
C44 C43 H43 118.9 . .
C42 C43 H43 119.0 . .
C45 C44 C43 116.6(6) . .
C45 C44 C48 122.6(6) . .
C43 C44 C48 120.5(6) . .
C44 C45 C40 122.8(6) . .
C44 C45 H45 118.6 . .
C40 C45 H45 118.6 . .
C41 S6 C46 100.2(3) . .
C47 C46 S6 108.4(5) . .
C47 C46 H46A 110.0 . .
S6 C46 H46A 110.0 . .
C47 C46 H46B 110.0 . .
S6 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
O6 C47 O7 124.4(6) . .
O6 C47 C46 117.0(7) . .
O7 C47 C46 118.6(6) . .
C47 O6 Ni2 133.5(4) . .
C50 C48 C49 114.6(9) . .
C50 C48 C44 114.6(6) . .
C49 C48 C44 108.7(8) . .
C50 C48 C51 104.6(10) . .
C49 C48 C51 104.0(11) . .
C44 C48 C51 109.8(6) . .
C48 C49 H49A 109.4 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.4 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C42 S7 C52 103.1(3) . .
C53 C52 C57 121.2(6) . .
C53 C52 S7 123.9(5) . .
C57 C52 S7 114.7(5) . .
C52 C53 C54 116.4(6) . .
C52 C53 S8 122.1(5) . .
C54 C53 S8 121.4(5) . .
C55 C54 C53 121.7(6) . .
C55 C54 S9 115.3(5) . .
C53 C54 S9 122.8(5) . .
C54 C55 C56 121.9(6) . .
C54 C55 H55 119.0 . .
C56 C55 H55 119.0 . .
C57 C56 C55 116.2(6) . .
C57 C56 C60 122.5(6) . .
C55 C56 C60 121.1(6) . .
C56 C57 C52 122.1(6) . .
C56 C57 H57 118.9 . .
C52 C57 H57 118.9 . .
C58 S8 C58A 63.3(7) . .
C58 S8 C53 102.9(5) . .
C58A S8 C53 108.9(6) . .
S8 C58 C59 112.8(8) . .
S8 C58 H58A 109.0 . .
C59 C58 H58A 109.0 . .
S8 C58 H58B 109.0 . .
C59 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
S8 C58A C59 106.5(9) . .
S8 C58A H58C 110.4 . .
C59 C58A H58C 110.4 . .
S8 C58A H58D 110.4 . .
C59 C58A H58D 110.4 . .
H58C C58A H58D 108.6 . .
O8 C59 O9 131.7(11) . .
O8 C59 C58 123.3(8) . .
O9 C59 C58 93.6(7) . .
O8 C59 C58A 114.0(10) . .
O9 C59 C58A 110.4(10) . .
C58 C59 C58A 62.4(8) . .
C59 O8 Ni1 124.5(7) . 3
C62 C60 C61 113.2(9) . .
C62 C60 C56 114.0(7) . .
C61 C60 C56 110.9(7) . .
C62 C60 C63 108.6(9) . .
C61 C60 C63 101.9(9) . .
C56 C60 C63 107.3(7) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C54 S9 C54 104.7(4) 2_656 .
C64 N4 C68 117.3(6) . .
C64 N4 Ni2 121.4(5) . .
C68 N4 Ni2 121.3(4) . .
N4 C64 C65 122.5(7) . .
N4 C64 H64 118.8 . .
C65 C64 H64 118.8 . .
C66 C65 C64 118.2(7) . .
C66 C65 H65 120.9 . .
C64 C65 H65 120.9 . .
C65 C66 C67 120.8(8) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
C66 C67 C68 118.7(7) . .
C66 C67 H67 120.6 . .
C68 C67 H67 120.6 . .
N4 C68 C67 122.5(7) . .
N4 C68 H68 118.7 . .
C67 C68 H68 118.7 . .
C73 N5 C69 117.6(6) . .
C73 N5 Ni2 123.2(5) . .
C69 N5 Ni2 119.2(4) . .
N5 C69 C70 120.9(6) . .
N5 C69 H69 119.6 . .
C70 C69 H69 119.6 . .
C71 C70 C69 120.5(7) . .
C71 C70 H70 119.8 . .
C69 C70 H70 119.8 . .
C72 C71 C70 117.5(7) . .
C72 C71 H71 121.3 . .
C70 C71 H71 121.3 . .
C71 C72 C73 120.8(7) . .
C71 C72 H72 119.6 . .
C73 C72 H72 119.6 . .
N5 C73 C72 122.8(7) . .
N5 C73 H73 118.6 . .
C72 C73 H73 118.6 . .
C78 N6 C74 118.1(6) . .
C78 N6 Ni2 120.1(5) . .
C74 N6 Ni2 121.8(5) . .
N6 C74 C75 123.4(9) . .
N6 C74 H74 118.3 . .
C75 C74 H74 118.3 . .
C76 C75 C74 119.8(9) . .
C76 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
C75 C76 C77 118.7(9) . .
C75 C76 H76 120.7 . .
C77 C76 H76 120.6 . .
C76 C77 C78 118.1(9) . .
C76 C77 H77 120.9 . .
C78 C77 H77 121.0 . .
N6 C78 C77 121.9(9) . .
N6 C78 H78 119.1 . .
C77 C78 H78 119.0 . .
Ni2 O10 H10D 69(6) . .
Ni2 O10 H10E 112(6) . .
H10D O10 H10E 140(6) . .
O11 C79 H79A 109.5 . .
O11 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O11 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C79 O11 H11 109.5 . .
C82 N7 C86 120.0 . .
N7 C82 C83 120.0 . .
N7 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C85 C86 N7 120.0 . .
C85 C86 H86 120.0 . .
N7 C86 H86 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.047(5) .
Ni1 O8 2.051(6) 3_445
Ni1 N2 2.073(7) .
Ni1 N1 2.0870(13) .
Ni1 N3 2.198(6) .
Ni1 O5 2.204(10) .
S1 C1 1.779(6) .
S1 C15 1.798(7) 2
C1 C2 1.385(8) .
C1 C6 1.403(8) .
C2 C3 1.424(8) .
C2 S2 1.784(6) .
C3 C4 1.391(8) .
C3 S3 1.775(6) .
C4 C5 1.379(8) .
C4 H4 0.9500 .
C5 C6 1.363(8) .
C5 C9 1.519(8) .
C6 H6 0.9500 .
S2 C7 1.788(7) .
C7 C8 1.483(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O2 1.219(9) .
C8 O1 1.264(8) .
C9 C12 1.493(10) .
C9 C11 1.504(13) .
C9 C10 1.577(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
S3 C13 1.801(6) .
C13 C14 1.384(8) .
C13 C18 1.395(8) .
C14 C15 1.384(8) .
C14 S4 1.782(5) .
C15 C16 1.417(8) .
C15 S1 1.798(7) 2
C16 C17 1.395(9) .
C16 H16 0.9500 .
C17 C18 1.369(9) .
C17 C21 1.533(8) .
C18 H18 0.9500 .
S4 C19 1.808(5) .
C19 C20 1.493(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O4 1.231(8) .
C20 O3 1.265(8) .
O3 Ni2 2.055(4) .
C21 C22 1.493(13) .
C21 C23A 1.534(13) .
C21 C24A 1.544(12) .
C21 C23 1.548(12) .
C21 C22A 1.572(12) .
C21 C24 1.579(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
N1 C29 1.231(12) .
N1 C25 1.3368 .
C25 C26 1.372(10) .
C25 H25 0.9500 .
C26 C27 1.314(13) .
C26 H26 0.9500 .
C27 C28 1.380(14) .
C27 H27 0.9500 .
C28 C29 1.361(15) .
C28 H28 0.9500 .
C29 H29 0.9500 .
N2 C34 1.385(10) .
N2 C30 1.402(11) .
C30 C31 1.317(14) .
C30 H30 0.9500 .
C31 C32 1.322(14) .
C31 H31 0.9500 .
C32 C33 1.415(12) .
C32 H32 0.9500 .
C33 C34 1.345(13) .
C33 H33 0.9500 .
C34 H34 0.9500 .
N3 C35 1.3900 .
N3 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
O5 H5D 0.88(3) .
O5 H5E 0.91(3) .
Ni2 O6 2.074(4) .
Ni2 O10 2.080(5) .
Ni2 N5 2.125(5) .
Ni2 N4 2.130(5) .
Ni2 N6 2.147(5) .
Ni2 H10D 1.94(9) .
S5 C40 1.793(6) 2_656
S5 C40 1.793(6) .
C40 C45 1.381(8) .
C40 C41 1.403(8) .
C41 C42 1.375(8) .
C41 S6 1.792(6) .
C42 C43 1.392(8) .
C42 S7 1.787(6) .
C43 C44 1.389(9) .
C43 H43 0.9500 .
C44 C45 1.355(8) .
C44 C48 1.517(10) .
C45 H45 0.9500 .
S6 C46 1.807(7) .
C46 C47 1.496(10) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 O6 1.246(8) .
C47 O7 1.257(9) .
C48 C50 1.466(12) .
C48 C49 1.474(13) .
C48 C51 1.557(13) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
S7 C52 1.796(6) .
C52 C53 1.394(8) .
C52 C57 1.400(9) .
C53 C54 1.406(9) .
C53 S8 1.764(7) .
C54 C55 1.373(9) .
C54 S9 1.791(6) .
C55 C56 1.408(9) .
C55 H55 0.9500 .
C56 C57 1.381(9) .
C56 C60 1.499(10) .
C57 H57 0.9500 .
S8 C58 1.629(13) .
S8 C58A 1.679(12) .
C58 C59 1.634(12) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58A C59 1.71(2) .
C58A H58C 0.9900 .
C58A H58D 0.9900 .
C59 O8 1.196(9) .
C59 O9 1.331(9) .
O8 Ni1 2.051(6) 3
C60 C62 1.430(12) .
C60 C61 1.456(14) .
C60 C63 1.587(13) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
S9 C54 1.791(6) 2_656
N4 C64 1.338(8) .
N4 C68 1.348(8) .
C64 C65 1.411(10) .
C64 H64 0.9500 .
C65 C66 1.343(10) .
C65 H65 0.9500 .
C66 C67 1.359(10) .
C66 H66 0.9500 .
C67 C68 1.385(10) .
C67 H67 0.9500 .
C68 H68 0.9500 .
N5 C73 1.305(8) .
N5 C69 1.367(9) .
C69 C70 1.366(10) .
C69 H69 0.9500 .
C70 C71 1.363(10) .
C70 H70 0.9500 .
C71 C72 1.347(10) .
C71 H71 0.9500 .
C72 C73 1.363(10) .
C72 H72 0.9500 .
C73 H73 0.9500 .
N6 C78 1.312(10) .
N6 C74 1.317(9) .
C74 C75 1.364(11) .
C74 H74 0.9500 .
C75 C76 1.348(13) .
C75 H75 0.9500 .
C76 C77 1.368(14) .
C76 H76 0.9500 .
C77 C78 1.420(12) .
C77 H77 0.9500 .
C78 H78 0.9500 .
O10 H10D 0.815(19) .
O10 H10E 0.820(19) .
C79 O11 1.480(10) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O11 H11 0.8400 .
N7 C82 1.3900 .
N7 C86 1.3900 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 H86 0.9500 .
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 0.750 0.250 0.000 29 1 ' '
2 0.250 0.750 0.000 29 1 ' '
3 1.001 0.173 0.250 276 13 ' '
4 0.501 0.673 0.250 276 13 ' '
5 0.500 0.109 0.250 110 5 ' '
6 1.000 0.609 0.250 110 5 ' '
7 0.258 0.465 0.156 7 0 ' '
8 0.758 0.965 0.156 7 0 ' '
9 1.000 0.040 0.250 49 3 ' '
10 0.500 0.540 0.250 49 3 ' '
11 0.742 0.465 0.344 7 0 ' '
12 0.242 0.965 0.344 7 0 ' '
13 0.252 0.251 0.502 28 1 ' '
14 0.752 0.751 0.502 28 1 ' '
15 0.500 0.328 0.750 276 13 ' '
16 1.000 0.828 0.750 276 13 ' '
17 1.000 0.391 0.750 110 5 ' '
18 0.500 0.891 0.750 110 5 ' '
19 0.758 0.035 0.656 7 0 ' '
20 0.258 0.535 0.656 7 0 ' '
21 0.500 0.460 0.750 49 3 ' '
22 1.000 0.960 0.750 49 3 ' '
23 0.242 0.035 0.844 7 0 ' '
24 0.742 0.535 0.844 7 0 ' '
