#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/29/4502953.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_4502953
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Effect of Carboxylate Coligands with Different Rigidity on Supramolecular
 Architectures Based on One Rigid Didentate Linear Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              403
_journal_paper_doi               10.1021/cg2012638
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C76 H58 N6 Ni2 O15 S2'
_chemical_formula_sum            'C76 H58 N6 Ni2 O15 S2'
_chemical_formula_weight         1476.82
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.381(3)
_cell_angle_beta                 93.697(3)
_cell_angle_gamma                117.220(2)
_cell_formula_units_Z            2
_cell_length_a                   15.510(2)
_cell_length_b                   15.517(2)
_cell_length_c                   19.962(3)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.33
_cell_volume                     4179.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+1.2671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                8715
_reflns_number_total             15976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012638_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4179.3(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               4502953
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
C1 C 0.3731(3) 0.1376(3) 0.4294(2) 0.0493(10) Uani 1 1 d .
H1 H 0.3857 0.1050 0.4612 0.059 Uiso 1 1 calc R
C2 C 0.2844(3) 0.1400(3) 0.4234(2) 0.0492(10) Uani 1 1 d .
H2 H 0.2382 0.1098 0.4514 0.059 Uiso 1 1 calc R
C3 C 0.2652(3) 0.1882(3) 0.3748(2) 0.0451(9) Uani 1 1 d .
C4 C 0.3358(3) 0.2348(3) 0.3348(2) 0.0540(11) Uani 1 1 d .
H4 H 0.3240 0.2686 0.3035 0.065 Uiso 1 1 calc R
C5 C 0.4239(3) 0.2317(3) 0.3408(2) 0.0523(10) Uani 1 1 d .
H5 H 0.4703 0.2620 0.3129 0.063 Uiso 1 1 calc R
C6 C 0.1676(3) 0.1858(3) 0.3664(2) 0.0445(9) Uani 1 1 d .
C7 C 0.1596(3) 0.2708(3) 0.3620(2) 0.0484(10) Uani 1 1 d .
H7 H 0.2153 0.3294 0.3608 0.058 Uiso 1 1 calc R
C8 C 0.0684(3) 0.2683(3) 0.3595(2) 0.0455(9) Uani 1 1 d .
H8 H 0.0632 0.3250 0.3562 0.055 Uiso 1 1 calc R
C9 C -0.0146(3) 0.1809(3) 0.3618(2) 0.0407(9) Uani 1 1 d .
C10 C -0.0065(3) 0.0974(3) 0.3666(2) 0.0458(9) Uani 1 1 d .
H10 H -0.0621 0.0391 0.3686 0.055 Uiso 1 1 calc R
C11 C 0.0832(3) 0.0995(3) 0.3686(2) 0.0485(10) Uani 1 1 d .
H11 H 0.0874 0.0423 0.3715 0.058 Uiso 1 1 calc R
C12 C -0.1122(3) 0.1801(3) 0.3684(2) 0.0431(9) Uani 1 1 d .
C13 C -0.1160(3) 0.2588(3) 0.4086(2) 0.0473(10) Uani 1 1 d .
H13 H -0.0582 0.3145 0.4297 0.057 Uiso 1 1 calc R
C14 C -0.2053(3) 0.2545(3) 0.4174(2) 0.0433(9) Uani 1 1 d .
H14 H -0.2071 0.3075 0.4446 0.052 Uiso 1 1 calc R
C15 C -0.2881(3) 0.0945(3) 0.3458(2) 0.0521(10) Uani 1 1 d .
H15 H -0.3461 0.0389 0.3248 0.063 Uiso 1 1 calc R
C16 C -0.1994(3) 0.0978(3) 0.3361(2) 0.0494(10) Uani 1 1 d .
H16 H -0.1977 0.0452 0.3082 0.059 Uiso 1 1 calc R
C17 C 0.4756(3) 0.0342(3) 0.2556(2) 0.0537(11) Uani 1 1 d .
H17 H 0.4372 -0.0091 0.2821 0.064 Uiso 1 1 calc R
C18 C 0.4640(3) 0.0030(3) 0.1860(2) 0.0532(11) Uani 1 1 d .
H18 H 0.4186 -0.0617 0.1660 0.064 Uiso 1 1 calc R
C19 C 0.5192(3) 0.0667(3) 0.1452(2) 0.0467(9) Uani 1 1 d .
C20 C 0.5884(3) 0.1640(3) 0.1763(2) 0.0544(11) Uani 1 1 d .
H20 H 0.6263 0.2078 0.1498 0.065 Uiso 1 1 calc R
C21 C 0.5999(3) 0.1946(3) 0.2466(2) 0.0507(10) Uani 1 1 d .
H21 H 0.6453 0.2592 0.2671 0.061 Uiso 1 1 calc R
C22 C 0.5083(3) 0.0331(3) 0.0708(2) 0.0500(10) Uani 1 1 d .
C23 C 0.4217(4) -0.0359(4) 0.0348(2) 0.0673(14) Uani 1 1 d .
H23 H 0.3675 -0.0613 0.0574 0.081 Uiso 1 1 calc R
C24 C 0.4098(4) -0.0712(3) -0.0360(2) 0.0595(12) Uani 1 1 d .
H24 H 0.3488 -0.1190 -0.0595 0.071 Uiso 1 1 calc R
C25 C 0.9516(3) 0.5295(3) 0.4550(2) 0.0425(9) Uani 1 1 d .
H25 H 0.9193 0.5498 0.4252 0.051 Uiso 1 1 calc R
C26 C 0.9139(3) 0.5031(3) 0.51508(19) 0.0393(8) Uani 1 1 d .
H26 H 0.8567 0.5049 0.5244 0.047 Uiso 1 1 calc R
C27 C 0.9629(3) 0.4738(3) 0.5613(2) 0.0407(9) Uani 1 1 d .
C28 C 0.9257(3) 0.4479(3) 0.62691(19) 0.0416(9) Uani 1 1 d .
C29 C 0.9886(3) 0.4573(3) 0.6835(2) 0.0531(11) Uani 1 1 d .
H29 H 1.0547 0.4787 0.6810 0.064 Uiso 1 1 calc R
C30 C 0.9520(3) 0.4343(3) 0.7443(2) 0.0501(10) Uani 1 1 d .
H30 H 0.9941 0.4409 0.7823 0.060 Uiso 1 1 calc R
C31 C 0.7920(3) 0.3931(3) 0.6922(2) 0.0537(11) Uani 1 1 d .
H31 H 0.7258 0.3715 0.6949 0.064 Uiso 1 1 calc R
C32 C 0.8273(3) 0.4163(3) 0.6315(2) 0.0491(10) Uani 1 1 d .
H32 H 0.7850 0.4106 0.5939 0.059 Uiso 1 1 calc R
C33 C 0.8811(4) 0.6016(3) 0.8296(2) 0.0555(11) Uani 1 1 d .
H33 H 0.9373 0.5956 0.8239 0.067 Uiso 1 1 calc R
C34 C 0.8815(4) 0.6904(3) 0.8273(2) 0.0610(12) Uani 1 1 d .
H34 H 0.9381 0.7437 0.8197 0.073 Uiso 1 1 calc R
C35 C 0.7989(3) 0.7012(3) 0.8360(2) 0.0502(10) Uani 1 1 d .
C36 C 0.7146(3) 0.6202(3) 0.8467(2) 0.0571(11) Uani 1 1 d .
H36 H 0.6583 0.6260 0.8523 0.069 Uiso 1 1 calc R
C37 C 0.7140(3) 0.5302(3) 0.8490(2) 0.0544(11) Uani 1 1 d .
H37 H 0.6577 0.4765 0.8564 0.065 Uiso 1 1 calc R
C38 C 0.8011(3) 0.7990(3) 0.8353(2) 0.0492(10) Uani 1 1 d .
C39 C 0.8777(4) 0.8751(3) 0.8135(2) 0.0595(12) Uani 1 1 d .
H39 H 0.9283 0.8655 0.7977 0.071 Uiso 1 1 calc R
C40 C 0.8793(4) 0.9654(4) 0.8153(2) 0.0635(12) Uani 1 1 d .
H40 H 0.9309 1.0158 0.8004 0.076 Uiso 1 1 calc R
C41 C 0.8045(3) 0.9815(3) 0.8390(2) 0.0522(10) Uani 1 1 d .
C42 C 0.7274(3) 0.9053(3) 0.8607(2) 0.0558(11) Uani 1 1 d .
H42 H 0.6769 0.9152 0.8767 0.067 Uiso 1 1 calc R
C43 C 0.7257(4) 0.8153(3) 0.8585(3) 0.0606(12) Uani 1 1 d .
H43 H 0.6735 0.7646 0.8726 0.073 Uiso 1 1 calc R
C44 C 0.8034(3) 1.0769(3) 0.8410(2) 0.0475(10) Uani 1 1 d .
C45 C 0.7799(3) 1.1002(3) 0.7804(2) 0.0546(11) Uani 1 1 d .
H45 H 0.7644 1.0559 0.7393 0.066 Uiso 1 1 calc R
C46 C 0.7794(3) 1.1892(3) 0.7811(2) 0.0572(11) Uani 1 1 d .
H46 H 0.7647 1.2050 0.7402 0.069 Uiso 1 1 calc R
C47 C 0.8242(3) 1.2318(3) 0.9034(2) 0.0554(11) Uani 1 1 d .
H47 H 0.8393 1.2758 0.9447 0.066 Uiso 1 1 calc R
C48 C 0.8249(3) 1.1421(3) 0.9023(2) 0.0574(11) Uani 1 1 d .
H48 H 0.8398 1.1260 0.9430 0.069 Uiso 1 1 calc R
C49 C 0.6651(3) 0.3946(3) 0.4355(2) 0.0417(9) Uani 1 1 d .
C50 C 0.7077(3) 0.4953(3) 0.4164(2) 0.0425(9) Uani 1 1 d .
C51 C 0.7283(3) 0.5069(3) 0.3511(2) 0.0437(9) Uani 1 1 d .
H51 H 0.7110 0.4517 0.3170 0.052 Uiso 1 1 calc R
C52 C 0.7751(3) 0.6016(3) 0.3364(2) 0.0510(10) Uani 1 1 d .
H52 H 0.7884 0.6095 0.2923 0.061 Uiso 1 1 calc R
C53 C 0.8018(3) 0.6840(3) 0.3877(2) 0.0455(9) Uani 1 1 d .
C54 C 0.7804(3) 0.6719(3) 0.4534(2) 0.0486(10) Uani 1 1 d .
H54 H 0.7970 0.7269 0.4875 0.058 Uiso 1 1 calc R
C55 C 0.7340(3) 0.5773(3) 0.4683(2) 0.0542(11) Uani 1 1 d .
H55 H 0.7207 0.5691 0.5124 0.065 Uiso 1 1 calc R
C56 C 0.9882(3) 0.8341(3) 0.3984(2) 0.0445(9) Uani 1 1 d .
C57 C 1.0349(4) 0.7957(3) 0.3563(3) 0.0615(12) Uani 1 1 d .
H57 H 1.0019 0.7539 0.3145 0.074 Uiso 1 1 calc R
C58 C 1.1329(3) 0.8209(3) 0.3779(2) 0.0528(11) Uani 1 1 d .
H58 H 1.1646 0.7953 0.3499 0.063 Uiso 1 1 calc R
C59 C 1.1837(3) 0.8837(3) 0.4405(2) 0.0495(10) Uani 1 1 d .
C60 C 1.1338(3) 0.9213(3) 0.4827(3) 0.0530(11) Uani 1 1 d .
H60 H 1.1659 0.9632 0.5247 0.064 Uiso 1 1 calc R
C61 C 1.0371(3) 0.8955(3) 0.4611(2) 0.0540(11) Uani 1 1 d .
H61 H 1.0044 0.9198 0.4892 0.065 Uiso 1 1 calc R
C62 C 1.2903(3) 0.9146(3) 0.4631(3) 0.0556(11) Uani 1 1 d .
C63 C 0.6209(3) 0.2924(4) 0.8573(2) 0.0588(12) Uani 1 1 d .
C64 C 0.5180(3) 0.2285(3) 0.8685(2) 0.0593(12) Uani 1 1 d .
C65 C 0.4459(3) 0.1770(3) 0.8114(3) 0.0621(12) Uani 1 1 d .
H65 H 0.4632 0.1815 0.7678 0.075 Uiso 1 1 calc R
C66 C 0.3491(4) 0.1193(4) 0.8184(3) 0.0653(13) Uani 1 1 d .
H66 H 0.3016 0.0849 0.7799 0.078 Uiso 1 1 calc R
C67 C 0.3237(4) 0.1134(4) 0.8837(3) 0.0626(12) Uani 1 1 d .
C68 C 0.3942(4) 0.1642(4) 0.9406(3) 0.0644(13) Uani 1 1 d .
H68 H 0.3762 0.1597 0.9840 0.077 Uiso 1 1 calc R
C69 C 0.4916(4) 0.2220(3) 0.9340(3) 0.0584(12) Uani 1 1 d .
H69 H 0.5388 0.2560 0.9727 0.070 Uiso 1 1 calc R
C70 C 0.1515(4) 0.1286(3) 0.9089(2) 0.0602(12) Uani 1 1 d .
C71 C 0.1455(4) 0.1807(4) 0.8586(2) 0.0635(12) Uani 1 1 d .
H71 H 0.1637 0.1690 0.8161 0.076 Uiso 1 1 calc R
C72 C 0.1124(4) 0.2499(4) 0.8725(3) 0.0642(12) Uani 1 1 d .
H72 H 0.1085 0.2845 0.8391 0.077 Uiso 1 1 calc R
C73 C 0.0848(4) 0.2678(4) 0.9362(2) 0.0624(12) Uani 1 1 d .
C74 C 0.0914(3) 0.2155(3) 0.9857(2) 0.0599(12) Uani 1 1 d .
H74 H 0.0732 0.2270 1.0283 0.072 Uiso 1 1 calc R
C75 C 0.1247(3) 0.1464(3) 0.9724(2) 0.0606(12) Uani 1 1 d .
H75 H 0.1290 0.1121 1.0059 0.073 Uiso 1 1 calc R
C76 C 0.0585(4) 0.3502(4) 0.9531(3) 0.0647(13) Uani 1 1 d .
N1 N 0.4428(2) 0.1831(2) 0.38862(17) 0.0449(8) Uani 1 1 d .
N2 N -0.2920(2) 0.1726(2) 0.38616(16) 0.0402(7) Uani 1 1 d .
N3 N 0.5445(2) 0.1301(2) 0.28647(16) 0.0374(7) Uani 1 1 d .
N4 N 0.8541(3) 0.4018(2) 0.74844(16) 0.0446(8) Uani 1 1 d .
N5 N 0.7972(3) 0.5216(2) 0.84033(18) 0.0496(8) Uani 1 1 d .
N6 N 0.8009(3) 1.2553(2) 0.84258(19) 0.0519(9) Uani 1 1 d .
Ni1 Ni 0.57290(4) 0.17325(4) 0.39289(3) 0.04453(15) Uani 1 1 d .
Ni2 Ni 0.79920(4) 0.38845(4) 0.84201(3) 0.05109(16) Uani 1 1 d .
O1 O 0.64164(18) 0.32298(18) 0.38915(14) 0.0413(6) Uani 1 1 d .
O2 O 0.6588(2) 0.39070(19) 0.49800(15) 0.0486(7) Uani 1 1 d .
O3 O 1.3309(2) 0.8814(2) 0.42279(16) 0.0568(8) Uani 1 1 d .
O4 O 1.3306(2) 0.9722(2) 0.51819(17) 0.0607(8) Uani 1 1 d .
O5 O 0.8514(2) 0.7964(2) 0.29837(16) 0.0663(9) Uani 1 1 d .
O6 O 0.8413(2) 0.8678(2) 0.41609(16) 0.0556(7) Uani 1 1 d .
O7 O 0.6478(2) 0.3000(2) 0.80014(16) 0.0602(8) Uani 1 1 d .
O8 O 0.6871(2) 0.3405(2) 0.91064(16) 0.0580(8) Uani 1 1 d .
O9 O 0.0591(2) 0.3978(2) 0.90696(17) 0.0594(8) Uani 1 1 d .
O10 O 0.0349(3) 0.3629(2) 1.01071(18) 0.0721(10) Uani 1 1 d .
O11 O 0.1411(2) -0.0207(2) 0.82421(16) 0.0628(9) Uani 1 1 d .
O12 O 0.1950(2) 0.0008(2) 0.95268(16) 0.0611(8) Uani 1 1 d .
O1W O 0.51661(19) 0.02356(18) 0.40467(14) 0.0439(6) Uani 1 1 d .
H1W2 H 0.4599 0.0054 0.4274 0.053 Uiso 1 1 d R
H1W3 H 0.5659 0.0167 0.4315 0.053 Uiso 1 1 d R
O2W O 0.5893(2) 0.2052(2) 0.49927(14) 0.0487(7) Uani 1 1 d .
H2W4 H 0.6220 0.2755 0.5152 0.058 Uiso 1 1 d R
H2W5 H 0.6275 0.1777 0.5179 0.058 Uiso 1 1 d R
O3W O 0.9295(2) 0.4658(2) 0.90463(17) 0.0656(9) Uani 1 1 d .
H3W4 H 0.9528 0.4212 0.9157 0.079 Uiso 1 1 d R
H3W5 H 0.9212 0.4997 0.9459 0.079 Uiso 1 1 d R
S1 S 0.86625(7) 0.80295(7) 0.37210(5) 0.0448(2) Uani 1 1 d .
S2 S 0.19850(9) 0.04426(9) 0.89217(6) 0.0602(3) Uani 1 1 d .
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'
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
N1 C1 C2 120.8(4) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C1 C2 C3 119.4(4) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 119.5(4) . .
C4 C3 C6 121.5(4) . .
C2 C3 C6 118.9(3) . .
C3 C4 C5 120.7(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 N1 119.8(4) . .
C4 C5 H5 120.1 . .
N1 C5 H5 120.1 . .
C11 C6 C7 118.5(4) . .
C11 C6 C3 119.9(4) . .
C7 C6 C3 121.4(3) . .
C6 C7 C8 120.3(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 119.7(4) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 120.0(3) . .
C10 C9 C12 119.3(3) . .
C8 C9 C12 120.3(3) . .
C9 C10 C11 120.4(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C6 121.1(4) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C13 C12 C16 119.3(4) . .
C13 C12 C9 120.8(4) . .
C16 C12 C9 119.8(3) . .
C14 C13 C12 120.2(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 N2 120.8(4) . .
C13 C14 H14 119.6 . .
N2 C14 H14 119.6 . .
C16 C15 N2 121.0(4) . .
C16 C15 H15 119.5 . .
N2 C15 H15 119.5 . .
C15 C16 C12 119.8(4) . .
C15 C16 H16 120.1 . .
C12 C16 H16 120.1 . .
C18 C17 N3 120.3(4) . .
C18 C17 H17 119.9 . .
N3 C17 H17 119.9 . .
C17 C18 C19 120.9(4) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C20 118.9(4) . .
C18 C19 C22 121.1(4) . .
C20 C19 C22 120.0(4) . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
N3 C21 C20 120.6(4) . .
N3 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C24 118.4(4) . 2_655
C23 C22 C19 121.3(4) . .
C24 C22 C19 120.3(4) 2_655 .
C22 C23 C24 122.5(4) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C22 119.1(4) . 2_655
C23 C24 H24 120.5 . .
C22 C24 H24 120.5 2_655 .
C26 C25 C27 121.7(4) . 2_766
C26 C25 H25 119.2 . .
C27 C25 H25 119.2 2_766 .
C25 C26 C27 119.8(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C25 C27 C26 118.5(3) 2_766 .
C25 C27 C28 120.7(3) 2_766 .
C26 C27 C28 120.8(3) . .
C32 C28 C29 119.6(4) . .
C32 C28 C27 119.3(4) . .
C29 C28 C27 121.0(4) . .
C28 C29 C30 119.6(4) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
N4 C30 C29 120.6(4) . .
N4 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
N4 C31 C32 120.6(4) . .
N4 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C28 C32 C31 120.0(4) . .
C28 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 N5 120.2(4) . .
C34 C33 H33 119.9 . .
N5 C33 H33 119.9 . .
C33 C34 C35 120.9(4) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C36 118.6(4) . .
C34 C35 C38 120.4(4) . .
C36 C35 C38 121.0(4) . .
C35 C36 C37 120.6(4) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
N5 C37 C36 119.6(4) . .
N5 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C43 118.6(4) . .
C39 C38 C35 121.7(4) . .
C43 C38 C35 119.7(4) . .
C40 C39 C38 120.5(5) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 120.7(4) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C42 119.1(4) . .
C40 C41 C44 122.1(4) . .
C42 C41 C44 118.8(4) . .
C43 C42 C41 120.1(5) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 121.1(4) . .
C42 C43 H43 119.5 . .
C38 C43 H43 119.5 . .
C48 C44 C45 119.9(4) . .
C48 C44 C41 120.9(4) . .
C45 C44 C41 119.2(4) . .
C46 C45 C44 120.1(4) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 N6 120.4(4) . .
C45 C46 H46 119.8 . .
N6 C46 H46 119.8 . .
N6 C47 C48 119.7(4) . .
N6 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C44 C48 C47 120.4(4) . .
C44 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
O1 C49 O2 125.0(4) . .
O1 C49 C50 117.2(4) . .
O2 C49 C50 117.7(3) . .
C51 C50 C55 120.8(4) . .
C51 C50 C49 121.0(4) . .
C55 C50 C49 117.9(4) . .
C50 C51 C52 119.8(4) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C53 C52 C51 120.0(4) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 119.9(4) . .
C52 C53 S1 121.0(3) . .
C54 C53 S1 119.1(3) . .
C53 C54 C55 120.2(4) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C50 C55 C54 119.3(4) . .
C50 C55 H55 120.3 . .
C54 C55 H55 120.3 . .
C57 C56 C61 120.4(4) . .
C57 C56 S1 119.2(3) . .
C61 C56 S1 120.3(3) . .
C56 C57 C58 118.9(4) . .
C56 C57 H57 120.5 . .
C58 C57 H57 120.5 . .
C59 C58 C57 121.4(4) . .
C59 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C58 C59 C60 118.4(4) . .
C58 C59 C62 121.9(4) . .
C60 C59 C62 119.6(4) . .
C61 C60 C59 119.7(4) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C60 C61 C56 121.2(4) . .
C60 C61 H61 119.4 . .
C56 C61 H61 119.4 . .
O4 C62 O3 125.4(4) . .
O4 C62 C59 118.0(4) . .
O3 C62 C59 116.5(4) . .
O7 C63 O8 117.5(4) . .
O7 C63 C64 124.5(4) . .
O8 C63 C64 117.9(4) . .
C65 C64 C69 119.3(4) . .
C65 C64 C63 118.3(4) . .
C69 C64 C63 122.3(4) . .
C66 C65 C64 121.1(5) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C67 119.1(5) . .
C65 C66 H66 120.4 . .
C67 C66 H66 120.4 . .
C68 C67 C66 120.4(5) . .
C68 C67 S2 120.8(4) . .
C66 C67 S2 118.7(4) . .
C67 C68 C69 120.9(5) . .
C67 C68 H68 119.5 . .
C69 C68 H68 119.5 . .
C68 C69 C64 119.2(5) . .
C68 C69 H69 120.4 . .
C64 C69 H69 120.4 . .
C75 C70 C71 120.1(5) . .
C75 C70 S2 120.3(4) . .
C71 C70 S2 119.5(4) . .
C72 C71 C70 119.7(5) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C71 C72 C73 120.5(5) . .
C71 C72 H72 119.7 . .
C73 C72 H72 119.7 . .
C74 C73 C72 119.0(5) . .
C74 C73 C76 120.8(5) . .
C72 C73 C76 119.9(5) . .
C75 C74 C73 120.9(5) . .
C75 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C70 C75 C74 119.8(5) . .
C70 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
O10 C76 O9 125.6(5) . .
O10 C76 C73 117.0(5) . .
O9 C76 C73 117.3(5) . .
C1 N1 C5 119.7(4) . .
C1 N1 Ni1 121.3(3) . .
C5 N1 Ni1 118.9(3) . .
C15 N2 C14 118.9(3) . .
C15 N2 Ni1 120.7(3) . 1_455
C14 N2 Ni1 120.1(2) . 1_455
C21 N3 C17 119.6(3) . .
C21 N3 Ni1 119.9(3) . .
C17 N3 Ni1 120.4(3) . .
C30 N4 C31 119.5(4) . .
C30 N4 Ni2 122.1(3) . .
C31 N4 Ni2 117.5(3) . .
C37 N5 C33 120.1(4) . .
C37 N5 Ni2 121.0(3) . .
C33 N5 Ni2 118.9(3) . .
C47 N6 C46 119.5(4) . .
C47 N6 Ni2 120.9(3) . 1_565
C46 N6 Ni2 119.5(3) . 1_565
O2W Ni1 O1 91.41(11) . .
O2W Ni1 N3 174.83(11) . .
O1 Ni1 N3 92.85(11) . .
O2W Ni1 N1 89.23(12) . .
O1 Ni1 N1 85.94(11) . .
N3 Ni1 N1 88.16(12) . .
O2W Ni1 N2 96.58(12) . 1_655
O1 Ni1 N2 89.18(11) . 1_655
N3 Ni1 N2 86.41(12) . 1_655
N1 Ni1 N2 172.50(12) . 1_655
O2W Ni1 O1W 84.67(11) . .
O1 Ni1 O1W 173.54(11) . .
N3 Ni1 O1W 91.35(11) . .
N1 Ni1 O1W 99.11(11) . .
N2 Ni1 O1W 86.18(11) 1_655 .
O3W Ni2 N6 91.98(14) . 1_545
O3W Ni2 N5 88.38(14) . .
N6 Ni2 N5 179.40(14) 1_545 .
O3W Ni2 N4 97.58(14) . .
N6 Ni2 N4 92.43(13) 1_545 .
N5 Ni2 N4 87.04(13) . .
O3W Ni2 O7 165.31(13) . .
N6 Ni2 O7 85.96(14) 1_545 .
N5 Ni2 O7 93.81(14) . .
N4 Ni2 O7 97.05(13) . .
O3W Ni2 O8 105.48(13) . .
N6 Ni2 O8 86.45(13) 1_545 .
N5 Ni2 O8 93.92(13) . .
N4 Ni2 O8 156.94(13) . .
O7 Ni2 O8 59.89(12) . .
C49 O1 Ni1 129.0(3) . .
C63 O7 Ni2 93.5(3) . .
C63 O8 Ni2 88.9(3) . .
Ni1 O1W H1W2 109.5 . .
Ni1 O1W H1W3 109.4 . .
H1W2 O1W H1W3 109.5 . .
Ni1 O2W H2W4 109.5 . .
Ni1 O2W H2W5 109.4 . .
H2W4 O2W H2W5 109.5 . .
Ni2 O3W H3W4 109.4 . .
Ni2 O3W H3W5 109.4 . .
H3W4 O3W H3W5 109.5 . .
O6 S1 O5 118.9(2) . .
O6 S1 C53 108.81(19) . .
O5 S1 C53 107.5(2) . .
O6 S1 C56 108.58(19) . .
O5 S1 C56 108.8(2) . .
C53 S1 C56 103.07(18) . .
O12 S2 O11 120.0(2) . .
O12 S2 C70 107.3(2) . .
O11 S2 C70 104.4(2) . .
O12 S2 C67 107.3(2) . .
O11 S2 C67 109.7(2) . .
C70 S2 C67 107.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.383(5) .
C1 C2 1.391(6) .
C1 H1 0.9300 .
C2 C3 1.403(6) .
C2 H2 0.9300 .
C3 C4 1.385(6) .
C3 C6 1.494(6) .
C4 C5 1.388(6) .
C4 H4 0.9300 .
C5 N1 1.394(5) .
C5 H5 0.9300 .
C6 C11 1.389(5) .
C6 C7 1.394(6) .
C7 C8 1.395(6) .
C7 H7 0.9300 .
C8 C9 1.388(5) .
C8 H8 0.9300 .
C9 C10 1.373(5) .
C9 C12 1.524(5) .
C10 C11 1.375(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.386(5) .
C12 C16 1.394(5) .
C13 C14 1.379(5) .
C13 H13 0.9300 .
C14 N2 1.382(5) .
C14 H14 0.9300 .
C15 C16 1.382(6) .
C15 N2 1.382(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.374(6) .
C17 N3 1.389(5) .
C17 H17 0.9300 .
C18 C19 1.387(6) .
C18 H18 0.9300 .
C19 C20 1.405(6) .
C19 C22 1.473(6) .
C20 C21 1.386(6) .
C20 H20 0.9300 .
C21 N3 1.381(5) .
C21 H21 0.9300 .
C22 C23 1.343(6) .
C22 C24 1.412(6) 2_655
C23 C24 1.406(6) .
C23 H23 0.9300 .
C24 C22 1.412(6) 2_655
C24 H24 0.9300 .
C25 C26 1.401(5) .
C25 C27 1.407(5) 2_766
C25 H25 0.9300 .
C26 C27 1.409(5) .
C26 H26 0.9300 .
C27 C25 1.407(5) 2_766
C27 C28 1.499(5) .
C28 C32 1.387(6) .
C28 C29 1.390(5) .
C29 C30 1.396(6) .
C29 H29 0.9300 .
C30 N4 1.377(5) .
C30 H30 0.9300 .
C31 N4 1.380(5) .
C31 C32 1.390(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.382(6) .
C33 N5 1.384(5) .
C33 H33 0.9300 .
C34 C35 1.385(7) .
C34 H34 0.9300 .
C35 C36 1.395(6) .
C35 C38 1.504(6) .
C36 C37 1.400(6) .
C36 H36 0.9300 .
C37 N5 1.376(6) .
C37 H37 0.9300 .
C38 C39 1.388(6) .
C38 C43 1.398(6) .
C39 C40 1.385(7) .
C39 H39 0.9300 .
C40 C41 1.390(7) .
C40 H40 0.9300 .
C41 C42 1.392(6) .
C41 C44 1.483(6) .
C42 C43 1.379(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C48 1.381(6) .
C44 C45 1.384(6) .
C45 C46 1.384(6) .
C45 H45 0.9300 .
C46 N6 1.392(6) .
C46 H46 0.9300 .
C47 N6 1.390(6) .
C47 C48 1.394(6) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 O1 1.229(4) .
C49 O2 1.265(5) .
C49 C50 1.512(5) .
C50 C51 1.380(6) .
C50 C55 1.394(6) .
C51 C52 1.396(5) .
C51 H51 0.9300 .
C52 C53 1.392(6) .
C52 H52 0.9300 .
C53 C54 1.392(6) .
C53 S1 1.738(4) .
C54 C55 1.396(5) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C57 1.383(6) .
C56 C61 1.385(6) .
C56 S1 1.746(4) .
C57 C58 1.404(6) .
C57 H57 0.9300 .
C58 C59 1.396(6) .
C58 H58 0.9300 .
C59 C60 1.414(6) .
C59 C62 1.511(6) .
C60 C61 1.383(6) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 O4 1.230(6) .
C62 O3 1.244(6) .
C63 O7 1.243(5) .
C63 O8 1.294(6) .
C63 C64 1.498(6) .
C64 C65 1.393(7) .
C64 C69 1.399(6) .
C65 C66 1.382(7) .
C65 H65 0.9300 .
C66 C67 1.389(7) .
C66 H66 0.9300 .
C67 C68 1.378(7) .
C67 S2 1.772(5) .
C68 C69 1.387(6) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 C75 1.388(6) .
C70 C71 1.401(7) .
C70 S2 1.771(5) .
C71 C72 1.389(7) .
C71 H71 0.9300 .
C72 C73 1.399(7) .
C72 H72 0.9300 .
C73 C74 1.394(7) .
C73 C76 1.510(7) .
C74 C75 1.388(7) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 O10 1.246(6) .
C76 O9 1.260(6) .
N1 Ni1 2.090(3) .
N2 Ni1 2.113(3) 1_455
N3 Ni1 2.086(3) .
N4 Ni2 2.101(3) .
N5 Ni2 2.085(3) .
N6 Ni2 2.080(3) 1_565
Ni1 O2W 2.080(3) .
Ni1 O1 2.082(2) .
Ni1 N2 2.113(3) 1_655
Ni1 O1W 2.132(3) .
Ni2 O3W 2.026(3) .
Ni2 N6 2.080(4) 1_545
Ni2 O7 2.136(3) .
Ni2 O8 2.207(3) .
O5 S1 1.456(3) .
O6 S1 1.440(3) .
O11 S2 1.508(3) .
O12 S2 1.459(3) .
O1W H1W2 0.9600 .
O1W H1W3 0.9600 .
O2W H2W4 0.9600 .
O2W H2W5 0.9600 .
O3W H3W4 0.9600 .
O3W H3W5 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W2 O3 0.96 2.03 2.801(4) 136.1 1_445
O1W H1W3 O4 0.96 1.76 2.711(4) 169.5 2_766
O2W H2W5 O3 0.96 1.85 2.764(4) 158.5 2_766
O3W H3W4 O9 0.96 1.86 2.664(5) 139.9 1_655
O3W H3W5 O10 0.96 1.95 2.730(5) 136.4 2_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.7(6) . .
C1 C2 C3 C4 -1.6(6) . .
C1 C2 C3 C6 176.9(4) . .
C2 C3 C4 C5 1.9(7) . .
C6 C3 C4 C5 -176.5(4) . .
C3 C4 C5 N1 -1.4(7) . .
C4 C3 C6 C11 138.4(4) . .
C2 C3 C6 C11 -40.0(6) . .
C4 C3 C6 C7 -47.1(6) . .
C2 C3 C6 C7 134.5(4) . .
C11 C6 C7 C8 -0.5(6) . .
C3 C6 C7 C8 -175.0(4) . .
C6 C7 C8 C9 0.4(6) . .
C7 C8 C9 C10 0.1(6) . .
C7 C8 C9 C12 172.0(4) . .
C8 C9 C10 C11 -0.6(6) . .
C12 C9 C10 C11 -172.6(4) . .
C9 C10 C11 C6 0.6(7) . .
C7 C6 C11 C10 0.0(6) . .
C3 C6 C11 C10 174.6(4) . .
C10 C9 C12 C13 135.0(4) . .
C8 C9 C12 C13 -36.9(6) . .
C10 C9 C12 C16 -42.3(6) . .
C8 C9 C12 C16 145.8(4) . .
C16 C12 C13 C14 1.1(6) . .
C9 C12 C13 C14 -176.2(4) . .
C12 C13 C14 N2 -0.3(6) . .
N2 C15 C16 C12 1.1(7) . .
C13 C12 C16 C15 -1.5(6) . .
C9 C12 C16 C15 175.8(4) . .
N3 C17 C18 C19 -1.2(7) . .
C17 C18 C19 C20 0.7(7) . .
C17 C18 C19 C22 178.9(4) . .
C18 C19 C20 C21 -0.3(7) . .
C22 C19 C20 C21 -178.5(4) . .
C19 C20 C21 N3 0.5(7) . .
C18 C19 C22 C23 32.4(7) . .
C20 C19 C22 C23 -149.4(5) . .
C18 C19 C22 C24 -145.8(5) . 2_655
C20 C19 C22 C24 32.4(7) . 2_655
C24 C22 C23 C24 0.0(9) 2_655 .
C19 C22 C23 C24 -178.3(5) . .
C22 C23 C24 C22 0.0(9) . 2_655
C27 C25 C26 C27 1.0(6) 2_766 .
C25 C26 C27 C25 -1.0(6) . 2_766
C25 C26 C27 C28 178.2(3) . .
C25 C27 C28 C32 -156.4(4) 2_766 .
C26 C27 C28 C32 24.5(6) . .
C25 C27 C28 C29 25.0(6) 2_766 .
C26 C27 C28 C29 -154.2(4) . .
C32 C28 C29 C30 0.2(6) . .
C27 C28 C29 C30 178.9(4) . .
C28 C29 C30 N4 0.5(6) . .
C29 C28 C32 C31 -0.7(6) . .
C27 C28 C32 C31 -179.3(4) . .
N4 C31 C32 C28 0.4(7) . .
N5 C33 C34 C35 0.4(7) . .
C33 C34 C35 C36 -0.5(7) . .
C33 C34 C35 C38 178.4(4) . .
C34 C35 C36 C37 0.5(7) . .
C38 C35 C36 C37 -178.4(4) . .
C35 C36 C37 N5 -0.4(7) . .
C34 C35 C38 C39 12.1(7) . .
C36 C35 C38 C39 -169.0(5) . .
C34 C35 C38 C43 -166.3(5) . .
C36 C35 C38 C43 12.6(7) . .
C43 C38 C39 C40 0.4(7) . .
C35 C38 C39 C40 -178.1(4) . .
C38 C39 C40 C41 0.2(7) . .
C39 C40 C41 C42 -0.4(7) . .
C39 C40 C41 C44 -179.4(4) . .
C40 C41 C42 C43 0.0(7) . .
C44 C41 C42 C43 179.0(4) . .
C41 C42 C43 C38 0.7(7) . .
C39 C38 C43 C42 -0.9(7) . .
C35 C38 C43 C42 177.6(4) . .
C40 C41 C44 C48 -106.1(5) . .
C42 C41 C44 C48 74.9(6) . .
C40 C41 C44 C45 74.3(6) . .
C42 C41 C44 C45 -104.7(5) . .
C48 C44 C45 C46 1.0(7) . .
C41 C44 C45 C46 -179.4(4) . .
C44 C45 C46 N6 -1.1(7) . .
C45 C44 C48 C47 -0.8(7) . .
C41 C44 C48 C47 179.6(4) . .
N6 C47 C48 C44 0.6(7) . .
O1 C49 C50 C51 -6.2(6) . .
O2 C49 C50 C51 171.8(4) . .
O1 C49 C50 C55 179.5(4) . .
O2 C49 C50 C55 -2.5(5) . .
C55 C50 C51 C52 -0.6(6) . .
C49 C50 C51 C52 -174.7(4) . .
C50 C51 C52 C53 0.6(6) . .
C51 C52 C53 C54 -1.0(6) . .
C51 C52 C53 S1 176.4(3) . .
C52 C53 C54 C55 1.3(6) . .
S1 C53 C54 C55 -176.1(3) . .
C51 C50 C55 C54 0.9(6) . .
C49 C50 C55 C54 175.2(4) . .
C53 C54 C55 C50 -1.2(7) . .
C61 C56 C57 C58 -0.7(6) . .
S1 C56 C57 C58 -179.9(3) . .
C56 C57 C58 C59 -0.1(7) . .
C57 C58 C59 C60 0.5(6) . .
C57 C58 C59 C62 -177.6(4) . .
C58 C59 C60 C61 -0.1(6) . .
C62 C59 C60 C61 178.0(4) . .
C59 C60 C61 C56 -0.7(6) . .
C57 C56 C61 C60 1.1(6) . .
S1 C56 C61 C60 -179.7(3) . .
C58 C59 C62 O4 178.1(4) . .
C60 C59 C62 O4 0.0(6) . .
C58 C59 C62 O3 0.3(6) . .
C60 C59 C62 O3 -177.8(4) . .
O7 C63 C64 C65 -2.9(8) . .
O8 C63 C64 C65 179.5(4) . .
O7 C63 C64 C69 179.6(5) . .
O8 C63 C64 C69 1.9(7) . .
C69 C64 C65 C66 -0.4(8) . .
C63 C64 C65 C66 -177.9(5) . .
C64 C65 C66 C67 0.4(8) . .
C65 C66 C67 C68 -0.2(8) . .
C65 C66 C67 S2 176.9(4) . .
C66 C67 C68 C69 0.0(8) . .
S2 C67 C68 C69 -177.1(4) . .
C67 C68 C69 C64 0.1(8) . .
C65 C64 C69 C68 0.1(7) . .
C63 C64 C69 C68 177.6(5) . .
C75 C70 C71 C72 -0.2(7) . .
S2 C70 C71 C72 -177.4(4) . .
C70 C71 C72 C73 -0.1(8) . .
C71 C72 C73 C74 0.2(7) . .
C71 C72 C73 C76 173.9(4) . .
C72 C73 C74 C75 0.0(7) . .
C76 C73 C74 C75 -173.7(4) . .
C71 C70 C75 C74 0.4(7) . .
S2 C70 C75 C74 177.6(4) . .
C73 C74 C75 C70 -0.3(7) . .
C74 C73 C76 O10 -6.1(7) . .
C72 C73 C76 O10 -179.8(4) . .
C74 C73 C76 O9 176.3(4) . .
C72 C73 C76 O9 2.7(7) . .
C2 C1 N1 C5 -0.2(6) . .
C2 C1 N1 Ni1 -176.4(3) . .
C4 C5 N1 C1 0.5(6) . .
C4 C5 N1 Ni1 176.8(3) . .
C16 C15 N2 C14 -0.3(6) . .
C16 C15 N2 Ni1 173.9(3) . 1_455
C13 C14 N2 C15 0.0(6) . .
C13 C14 N2 Ni1 -174.4(3) . 1_455
C20 C21 N3 C17 -1.0(6) . .
C20 C21 N3 Ni1 173.8(3) . .
C18 C17 N3 C21 1.3(6) . .
C18 C17 N3 Ni1 -173.4(3) . .
C29 C30 N4 C31 -0.7(6) . .
C29 C30 N4 Ni2 -169.8(3) . .
C32 C31 N4 C30 0.3(6) . .
C32 C31 N4 Ni2 169.9(3) . .
C36 C37 N5 C33 0.2(6) . .
C36 C37 N5 Ni2 -179.1(3) . .
C34 C33 N5 C37 -0.2(6) . .
C34 C33 N5 Ni2 179.1(3) . .
C48 C47 N6 C46 -0.6(6) . .
C48 C47 N6 Ni2 -180.0(3) . 1_565
C45 C46 N6 C47 0.8(6) . .
C45 C46 N6 Ni2 -179.8(3) . 1_565
C21 N3 Ni1 O2W 167.4(12) . .
C17 N3 Ni1 O2W -17.8(15) . .
C21 N3 Ni1 O1 21.9(3) . .
C17 N3 Ni1 O1 -163.3(3) . .
C21 N3 Ni1 N1 107.8(3) . .
C17 N3 Ni1 N1 -77.5(3) . .
C21 N3 Ni1 N2 -67.1(3) . 1_655
C17 N3 Ni1 N2 107.7(3) . 1_655
C21 N3 Ni1 O1W -153.2(3) . .
C17 N3 Ni1 O1W 21.6(3) . .
C1 N1 Ni1 O2W -46.1(3) . .
C5 N1 Ni1 O2W 137.7(3) . .
C1 N1 Ni1 O1 -137.5(3) . .
C5 N1 Ni1 O1 46.3(3) . .
C1 N1 Ni1 N3 129.5(3) . .
C5 N1 Ni1 N3 -46.7(3) . .
C1 N1 Ni1 N2 173.0(9) . 1_655
C5 N1 Ni1 N2 -3.2(11) . 1_655
C1 N1 Ni1 O1W 38.4(3) . .
C5 N1 Ni1 O1W -137.8(3) . .
C37 N5 Ni2 O3W -134.0(3) . .
C33 N5 Ni2 O3W 46.6(3) . .
C37 N5 Ni2 N6 99(13) . 1_545
C33 N5 Ni2 N6 -80(13) . 1_545
C37 N5 Ni2 N4 128.3(3) . .
C33 N5 Ni2 N4 -51.0(3) . .
C37 N5 Ni2 O7 31.5(3) . .
C33 N5 Ni2 O7 -147.9(3) . .
C37 N5 Ni2 O8 -28.6(3) . .
C33 N5 Ni2 O8 152.1(3) . .
C30 N4 Ni2 O3W 13.4(3) . .
C31 N4 Ni2 O3W -155.8(3) . .
C30 N4 Ni2 N6 -78.9(3) . 1_545
C31 N4 Ni2 N6 111.8(3) . 1_545
C30 N4 Ni2 N5 101.4(3) . .
C31 N4 Ni2 N5 -67.9(3) . .
C30 N4 Ni2 O7 -165.1(3) . .
C31 N4 Ni2 O7 25.6(3) . .
C30 N4 Ni2 O8 -165.5(3) . .
C31 N4 Ni2 O8 25.2(5) . .
O2 C49 O1 Ni1 6.6(6) . .
C50 C49 O1 Ni1 -175.6(2) . .
O2W Ni1 O1 C49 -9.6(3) . .
N3 Ni1 O1 C49 167.5(3) . .
N1 Ni1 O1 C49 79.6(3) . .
N2 Ni1 O1 C49 -106.1(3) 1_655 .
O1W Ni1 O1 C49 -62.1(10) . .
O8 C63 O7 Ni2 3.9(5) . .
C64 C63 O7 Ni2 -173.7(5) . .
O3W Ni2 O7 C63 3.5(7) . .
N6 Ni2 O7 C63 85.9(3) 1_545 .
N5 Ni2 O7 C63 -94.7(3) . .
N4 Ni2 O7 C63 177.8(3) . .
O8 Ni2 O7 C63 -2.3(3) . .
O7 C63 O8 Ni2 -3.8(5) . .
C64 C63 O8 Ni2 174.0(4) . .
O3W Ni2 O8 C63 -176.2(3) . .
N6 Ni2 O8 C63 -85.1(3) 1_545 .
N5 Ni2 O8 C63 94.4(3) . .
N4 Ni2 O8 C63 2.7(5) . .
O7 Ni2 O8 C63 2.3(3) . .
C52 C53 S1 O6 150.7(3) . .
C54 C53 S1 O6 -31.9(4) . .
C52 C53 S1 O5 20.6(4) . .
C54 C53 S1 O5 -162.0(3) . .
C52 C53 S1 C56 -94.2(4) . .
C54 C53 S1 C56 83.2(4) . .
C57 C56 S1 O6 -167.5(3) . .
C61 C56 S1 O6 13.4(4) . .
C57 C56 S1 O5 -36.7(4) . .
C61 C56 S1 O5 144.2(3) . .
C57 C56 S1 C53 77.3(4) . .
C61 C56 S1 C53 -101.9(4) . .
C75 C70 S2 O12 3.4(5) . .
C71 C70 S2 O12 -179.4(4) . .
C75 C70 S2 O11 131.8(4) . .
C71 C70 S2 O11 -51.0(4) . .
C75 C70 S2 C67 -111.7(4) . .
C71 C70 S2 C67 65.5(5) . .
C68 C67 S2 O12 -35.9(5) . .
C66 C67 S2 O12 147.0(4) . .
C68 C67 S2 O11 -167.8(4) . .
C66 C67 S2 O11 15.1(5) . .
C68 C67 S2 C70 79.3(5) . .
C66 C67 S2 C70 -97.8(5) . .
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 0.500 0.928 1038 59 ' '
