#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218010.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_7218010
loop_
_publ_author_name
'Crespo Alonso, M.'
'Arca, M.'
'Isaia, F.'
'Lai, R.'
'Lippolis, V.'
'Callear, S. K.'
'Caricato, M.'
'Pasini, D.'
'Coles, S. J.'
'Aragoni, M. C.'
_publ_section_title
;
 Stereospecific generation of homochiral helices in coordination polymers
 built from enantiopure binaphthyl-based ligands
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8582
_journal_paper_doi               10.1039/C4CE01101E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C38 H39 N4 Ni O8.5 P2 S4'
_chemical_formula_weight         936.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6133(2)
_cell_length_b                   45.6542(12)
_cell_length_c                   10.5801(3)
_cell_measurement_reflns_used    92767
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     4267.92(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44414
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         18504
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                13551
_reflns_number_total             18504
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             7217023
_cod_data_source_file            c4ce01101e2.cif
_cod_data_source_block           2009skc0031
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C38 H39 N4 Ni O8.50 P2 S4'
_cod_database_code               7218010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -1.3938(7) 1.12820(14) -0.8987(7) 0.0465(16) Uani 1 1 d .
H1A H -1.3459 1.1235 -0.9627 0.070 Uiso 1 1 calc R
H1B H -1.5039 1.1286 -0.9487 0.070 Uiso 1 1 calc R
H1C H -1.3666 1.1133 -0.8264 0.070 Uiso 1 1 calc R
C2 C -0.9170(6) 1.14428(14) -0.6790(7) 0.0472(16) Uani 1 1 d .
H2A H -0.8737 1.1250 -0.6444 0.071 Uiso 1 1 calc R
H2B H -0.8806 1.1586 -0.6041 0.071 Uiso 1 1 calc R
H2C H -0.8862 1.1503 -0.7530 0.071 Uiso 1 1 calc R
C3 C -1.2898(6) 1.30222(14) -1.1780(7) 0.0501(17) Uani 1 1 d .
H3A H -1.3194 1.2845 -1.2349 0.075 Uiso 1 1 calc R
H3B H -1.3379 1.3194 -1.2339 0.075 Uiso 1 1 calc R
H3C H -1.3223 1.3005 -1.1014 0.075 Uiso 1 1 calc R
C4 C -0.8225(6) 1.32466(12) -0.9799(6) 0.0403(15) Uani 1 1 d .
H4A H -0.8653 1.3299 -0.9127 0.060 Uiso 1 1 calc R
H4B H -0.8638 1.3377 -1.0596 0.060 Uiso 1 1 calc R
H4C H -0.7122 1.3267 -0.9376 0.060 Uiso 1 1 calc R
C5 C 0.7452(7) 0.88971(13) 0.6333(7) 0.0482(17) Uani 1 1 d .
H5A H 0.8169 0.8733 0.6574 0.072 Uiso 1 1 calc R
H5B H 0.6609 0.8850 0.6598 0.072 Uiso 1 1 calc R
H5C H 0.7966 0.9074 0.6820 0.072 Uiso 1 1 calc R
C6 C 0.4908(9) 0.94236(18) 0.1812(7) 0.070(2) Uani 1 1 d .
H6A H 0.3994 0.9485 0.1939 0.105 Uiso 1 1 calc R
H6B H 0.4632 0.9355 0.0866 0.105 Uiso 1 1 calc R
H6C H 0.5604 0.9590 0.1990 0.105 Uiso 1 1 calc R
C7 C 0.4994(8) 1.00350(17) 0.9663(7) 0.064(2) Uani 1 1 d .
H7A H 0.4234 0.9880 0.9482 0.096 Uiso 1 1 calc R
H7B H 0.5296 1.0105 1.0608 0.096 Uiso 1 1 calc R
H7C H 0.5882 0.9957 0.9538 0.096 Uiso 1 1 calc R
C8 C 0.2684(6) 1.05695(13) 0.5077(6) 0.0395(14) Uani 1 1 d .
H8A H 0.1999 1.0414 0.4546 0.059 Uiso 1 1 calc R
H8B H 0.3574 1.0576 0.4844 0.059 Uiso 1 1 calc R
H8C H 0.2159 1.0758 0.4858 0.059 Uiso 1 1 calc R
C22 C -0.7939(6) 1.19745(12) -0.8903(5) 0.0310(12) Uani 1 1 d .
H22 H -0.8435 1.1945 -0.9867 0.037 Uiso 1 1 calc R
C23 C -0.6502(6) 1.18583(12) -0.8223(5) 0.0319(13) Uani 1 1 d .
H23 H -0.6023 1.1753 -0.8714 0.038 Uiso 1 1 calc R
C24 C -0.5770(5) 1.18988(11) -0.6799(5) 0.0270(12) Uani 1 1 d .
C25 C -0.6494(6) 1.20600(11) -0.6146(5) 0.0300(12) Uani 1 1 d .
H25 H -0.6019 1.2094 -0.5183 0.036 Uiso 1 1 calc R
C26 C -0.7917(5) 1.21733(11) -0.6894(5) 0.0257(11) Uani 1 1 d .
H26 H -0.8389 1.2288 -0.6427 0.031 Uiso 1 1 calc R
C28 C -0.3345(6) 1.18074(11) -0.4806(5) 0.0291(12) Uani 1 1 d .
C29 C -0.1935(5) 1.16217(11) -0.4308(5) 0.0231(11) Uani 1 1 d .
C30 C -0.0590(6) 1.17666(11) -0.3664(5) 0.0272(12) Uani 1 1 d .
H30 H -0.0600 1.1972 -0.3538 0.033 Uiso 1 1 calc R
C31 C 0.0806(5) 1.16172(12) -0.3184(5) 0.0293(12) Uani 1 1 d .
C32 C 0.2210(6) 1.17712(13) -0.2642(6) 0.0442(16) Uani 1 1 d .
H32 H 0.2216 1.1978 -0.2554 0.053 Uiso 1 1 calc R
C33 C 0.3547(7) 1.16222(15) -0.2250(7) 0.0536(18) Uani 1 1 d .
H33 H 0.4477 1.1726 -0.1900 0.064 Uiso 1 1 calc R
C34 C 0.3553(6) 1.13098(13) -0.2364(6) 0.0416(15) Uani 1 1 d .
H34 H 0.4482 1.1206 -0.2098 0.050 Uiso 1 1 calc R
C35 C 0.2224(6) 1.11650(12) -0.2855(6) 0.0338(13) Uani 1 1 d .
H35 H 0.2245 1.0957 -0.2908 0.041 Uiso 1 1 calc R
C36 C 0.0791(6) 1.13067(11) -0.3298(5) 0.0283(12) Uani 1 1 d .
C37 C -0.0611(5) 1.11534(11) -0.3863(5) 0.0265(11) Uani 1 1 d .
C38 C -0.1926(5) 1.13151(11) -0.4399(5) 0.0245(11) Uani 1 1 d .
C40 C -0.4223(7) 1.11401(15) -0.4367(7) 0.0562(18) Uani 1 1 d .
H40A H -0.3967 1.0960 -0.3820 0.084 Uiso 1 1 calc R
H40B H -0.5285 1.1133 -0.5013 0.084 Uiso 1 1 calc R
H40C H -0.4068 1.1309 -0.3755 0.084 Uiso 1 1 calc R
C42 C 0.4648(6) 1.01679(12) 0.3426(5) 0.0315(12) Uani 1 1 d .
H42 H 0.5662 1.0222 0.3975 0.038 Uiso 1 1 calc R
C43 C 0.3919(6) 1.03094(12) 0.2189(6) 0.0352(13) Uani 1 1 d .
H43 H 0.4415 1.0461 0.1913 0.042 Uiso 1 1 calc R
C44 C 0.2423(5) 1.02258(12) 0.1334(5) 0.0320(12) Uani 1 1 d .
C45 C 0.1733(6) 1.00161(12) 0.1835(5) 0.0339(13) Uani 1 1 d .
H45 H 0.0715 0.9959 0.1317 0.041 Uiso 1 1 calc R
C46 C 0.2543(6) 0.98910(11) 0.3098(5) 0.0313(12) Uani 1 1 d .
H46 H 0.2044 0.9749 0.3427 0.038 Uiso 1 1 calc R
C48 C 0.0771(6) 1.02073(11) -0.1089(5) 0.0290(12) Uani 1 1 d .
C49 C 0.0081(5) 1.03761(11) -0.2430(5) 0.0269(11) Uani 1 1 d .
C50 C -0.0298(5) 1.02127(11) -0.3607(5) 0.0271(11) Uani 1 1 d .
H50 H -0.0209 1.0006 -0.3536 0.033 Uiso 1 1 calc R
C51 C -0.0812(5) 1.03421(11) -0.4907(5) 0.0260(11) Uani 1 1 d .
C52 C -0.1067(5) 1.01695(11) -0.6106(5) 0.0294(12) Uani 1 1 d .
H52 H -0.0952 0.9963 -0.6026 0.035 Uiso 1 1 calc R
C53 C -0.1475(6) 1.02988(13) -0.7370(6) 0.0375(14) Uani 1 1 d .
H53 H -0.1636 1.0183 -0.8162 0.045 Uiso 1 1 calc R
C54 C -0.1652(6) 1.06032(13) -0.7483(6) 0.0377(14) Uani 1 1 d .
H54 H -0.1951 1.0692 -0.8363 0.045 Uiso 1 1 calc R
C55 C -0.1408(6) 1.07766(11) -0.6365(5) 0.0311(12) Uani 1 1 d .
H55 H -0.1542 1.0982 -0.6478 0.037 Uiso 1 1 calc R
C56 C -0.0954(5) 1.06512(11) -0.5027(5) 0.0262(11) Uani 1 1 d .
C57 C -0.0588(5) 1.08238(10) -0.3807(5) 0.0247(11) Uani 1 1 d .
C58 C -0.0061(6) 1.06860(12) -0.2544(5) 0.0292(12) Uani 1 1 d .
C60 C -0.0794(8) 1.09222(18) -0.0919(7) 0.064(2) Uani 1 1 d .
H60A H -0.1303 1.0741 -0.0841 0.095 Uiso 1 1 calc R
H60B H -0.1526 1.1053 -0.1590 0.095 Uiso 1 1 calc R
H60C H -0.0368 1.1020 -0.0022 0.095 Uiso 1 1 calc R
C62 C 0.5503(6) 0.93113(12) 0.8069(6) 0.0341(13) Uani 1 1 d .
H62 H 0.4491 0.9257 0.7511 0.041 Uiso 1 1 calc R
C63 C -1.6207(6) 1.41735(12) -0.9327(6) 0.0348(13) Uani 1 1 d .
H63 H -1.5707 1.4022 -0.9598 0.042 Uiso 1 1 calc R
C64 C -1.7674(5) 1.42620(11) -1.0198(5) 0.0293(12) Uani 1 1 d .
C65 C -1.8379(6) 1.44697(12) -0.9680(5) 0.0305(12) Uani 1 1 d .
H65 H -1.9389 1.4530 -1.0207 0.037 Uiso 1 1 calc R
C66 C -1.7586(5) 1.45868(12) -0.8390(6) 0.0320(12) Uani 1 1 d .
H66 H -1.8083 1.4726 -0.8047 0.038 Uiso 1 1 calc R
C68 C -1.9404(6) 1.42718(11) -1.2627(5) 0.0288(12) Uani 1 1 d .
C69 C -2.0091(6) 1.40887(11) -1.3885(5) 0.0273(12) Uani 1 1 d .
C70 C -2.0439(5) 1.42177(10) -1.5143(5) 0.0255(11) Uani 1 1 d .
H70 H -2.0303 1.4423 -1.5188 0.031 Uiso 1 1 calc R
C71 C -2.0991(5) 1.40552(11) -1.6366(5) 0.0267(12) Uani 1 1 d .
C72 C -2.1293(6) 1.41909(12) -1.7674(6) 0.0360(13) Uani 1 1 d .
H72 H -2.1165 1.4396 -1.7720 0.043 Uiso 1 1 calc R
C73 C -2.1754(7) 1.40303(14) -1.8834(6) 0.0409(14) Uani 1 1 d .
H73 H -2.1952 1.4123 -1.9693 0.049 Uiso 1 1 calc R
C74 C -2.1942(7) 1.37259(15) -1.8775(6) 0.0454(15) Uani 1 1 d .
H74 H -2.2262 1.3616 -1.9603 0.055 Uiso 1 1 calc R
C75 C -2.1680(6) 1.35830(12) -1.7568(5) 0.0337(13) Uani 1 1 d .
H75 H -2.1818 1.3377 -1.7562 0.040 Uiso 1 1 calc R
C76 C -2.1196(5) 1.37465(11) -1.6314(5) 0.0245(11) Uani 1 1 d .
C77 C -2.0918(5) 1.36120(10) -1.5016(5) 0.0232(11) Uani 1 1 d .
C78 C -2.0408(5) 1.37805(10) -1.3846(5) 0.0236(11) Uani 1 1 d .
C80 C -2.1315(6) 1.37313(14) -1.2100(6) 0.0419(14) Uani 1 1 d .
H80A H -2.1330 1.3945 -1.2015 0.063 Uiso 1 1 calc R
H80B H -2.1071 1.3641 -1.1197 0.063 Uiso 1 1 calc R
H80C H -2.2310 1.3663 -1.2740 0.063 Uiso 1 1 calc R
C82 C -1.3972(5) 1.25116(11) -0.9571(5) 0.0273(12) Uani 1 1 d .
H82 H -1.3464 1.2555 -0.8620 0.033 Uiso 1 1 calc R
C83 C -1.5447(5) 1.26103(12) -1.0251(5) 0.0286(12) Uani 1 1 d .
H83 H -1.5933 1.2715 -0.9765 0.034 Uiso 1 1 calc R
C84 C -1.6209(5) 1.25546(10) -1.1647(5) 0.0236(11) Uani 1 1 d .
C85 C -1.5443(5) 1.23902(11) -1.2309(5) 0.0260(11) Uani 1 1 d .
H85 H -1.5915 1.2344 -1.3259 0.031 Uiso 1 1 calc R
C86 C -1.3986(5) 1.22997(11) -1.1524(5) 0.0247(11) Uani 1 1 d .
H86 H -1.3481 1.2187 -1.1969 0.030 Uiso 1 1 calc R
C88 C -1.8620(5) 1.26089(11) -1.3661(5) 0.0254(11) Uani 1 1 d .
C89 C -2.0011(5) 1.28062(11) -1.4253(5) 0.0233(10) Uani 1 1 d .
C90 C -2.1412(5) 1.26764(10) -1.4795(5) 0.0245(11) Uani 1 1 d .
H90 H -2.1495 1.2469 -1.4794 0.029 Uiso 1 1 calc R
C91 C -2.2738(5) 1.28513(11) -1.5359(5) 0.0258(11) Uani 1 1 d .
C92 C -2.4207(5) 1.27184(12) -1.5899(5) 0.0303(12) Uani 1 1 d .
H92 H -2.4301 1.2512 -1.5872 0.036 Uiso 1 1 calc R
C93 C -2.5470(6) 1.28878(12) -1.6451(6) 0.0362(13) Uani 1 1 d .
H93 H -2.6441 1.2799 -1.6844 0.043 Uiso 1 1 calc R
C94 C -2.5333(6) 1.31927(13) -1.6437(6) 0.0356(13) Uani 1 1 d .
H94 H -2.6223 1.3309 -1.6776 0.043 Uiso 1 1 calc R
C95 C -2.3951(6) 1.33279(12) -1.5948(5) 0.0295(12) Uani 1 1 d .
H95 H -2.3895 1.3535 -1.5972 0.035 Uiso 1 1 calc R
C96 C -2.2591(5) 1.31592(11) -1.5401(5) 0.0261(11) Uani 1 1 d .
C97 C -2.1145(5) 1.32893(10) -1.4911(5) 0.0236(11) Uani 1 1 d .
C98 C -1.9871(5) 1.31122(11) -1.4328(5) 0.0240(11) Uani 1 1 d .
C100 C -1.7616(6) 1.31809(13) -1.4679(6) 0.0416(14) Uani 1 1 d .
H10A H -1.8251 1.3226 -1.5640 0.062 Uiso 1 1 calc R
H10B H -1.7329 1.2974 -1.4599 0.062 Uiso 1 1 calc R
H10C H -1.6702 1.3302 -1.4374 0.062 Uiso 1 1 calc R
O1 O -1.3422(4) 1.15633(8) -0.8379(4) 0.0392(9) Uani 1 1 d .
O2 O -1.0806(4) 1.14261(8) -0.7314(4) 0.0392(9) Uani 1 1 d .
O3 O -1.1288(4) 1.30548(8) -1.1252(4) 0.0378(9) Uani 1 1 d .
O4 O -0.8619(4) 1.29444(8) -1.0244(4) 0.0359(9) Uani 1 1 d .
O5 O 0.6878(5) 0.89478(9) 0.4866(5) 0.0491(11) Uani 1 1 d .
O6 O 0.5637(5) 0.91892(10) 0.2758(5) 0.0528(12) Uani 1 1 d .
O7 O 0.4341(4) 1.02823(9) 0.8686(4) 0.0450(10) Uani 1 1 d .
O8 O 0.3155(4) 1.05104(8) 0.6524(4) 0.0402(10) Uani 1 1 d .
O28 O -0.3528(5) 1.19990(10) -0.4084(4) 0.0521(12) Uani 1 1 d .
O39 O -0.3291(4) 1.11669(8) -0.5104(4) 0.0377(9) Uani 1 1 d .
O48 O 0.0531(4) 0.99458(8) -0.1071(4) 0.0395(9) Uani 1 1 d .
O59 O 0.0392(4) 1.08539(8) -0.1360(3) 0.0350(9) Uani 1 1 d .
O68 O -1.9698(4) 1.45351(8) -1.2622(4) 0.0353(9) Uani 1 1 d .
O79 O -2.0189(4) 1.36496(8) -1.2612(3) 0.0292(8) Uani 1 1 d .
O88 O -1.8457(4) 1.24051(8) -1.4321(4) 0.0369(9) Uani 1 1 d .
O99 O -1.8445(4) 1.32399(7) -1.3835(4) 0.0287(8) Uani 1 1 d .
P1 P -1.18080(15) 1.16893(3) -0.82280(15) 0.0306(3) Uani 1 1 d .
P2 P -1.01881(15) 1.28070(3) -1.03098(14) 0.0288(3) Uani 1 1 d .
P3 P 0.59428(17) 0.92454(3) 0.43312(17) 0.0386(4) Uani 1 1 d .
P4 P 0.41135(15) 1.02214(3) 0.71351(15) 0.0336(3) Uani 1 1 d .
S1 S -1.16039(15) 1.17212(3) -1.00166(14) 0.0328(3) Uani 1 1 d .
S2 S -1.14552(15) 1.20628(3) -0.72221(13) 0.0305(3) Uani 1 1 d .
S3 S -1.03038(15) 1.27781(3) -0.84832(14) 0.0325(3) Uani 1 1 d .
S4 S -1.04724(14) 1.24243(3) -1.12448(13) 0.0294(3) Uani 1 1 d .
S5 S 0.40296(15) 0.92526(3) 0.46283(15) 0.0352(3) Uani 1 1 d .
S6 S 0.71660(15) 0.96009(3) 0.50616(16) 0.0353(3) Uani 1 1 d .
S7 S 0.29407(14) 0.98579(3) 0.63954(15) 0.0323(3) Uani 1 1 d .
S8 S 0.60682(15) 1.02197(3) 0.69072(15) 0.0338(3) Uani 1 1 d .
Ni1 Ni -1.09450(7) 1.224679(14) -0.92239(6) 0.02336(14) Uani 1 1 d .
Ni2 Ni 0.50709(7) 0.973630(15) 0.57484(7) 0.02774(15) Uani 1 1 d .
N1 N -0.8664(4) 1.21282(9) -0.8251(4) 0.0253(9) Uani 1 1 d .
N2 N 0.3991(4) 0.99554(10) 0.3900(5) 0.0314(10) Uani 1 1 d .
N3 N -1.3227(4) 1.23579(9) -1.0188(4) 0.0260(9) Uani 1 1 d .
N4 N 0.6166(4) 0.95151(9) 0.7601(4) 0.0299(10) Uani 1 1 d .
N27 N -0.4355(5) 1.17593(10) -0.6118(4) 0.0297(10) Uani 1 1 d D
N47 N 0.1690(5) 1.03579(10) 0.0053(5) 0.0355(11) Uani 1 1 d D
N67 N -1.8378(5) 1.41358(9) -1.1494(4) 0.0305(10) Uani 1 1 d D
N87 N -1.7644(4) 1.26745(9) -1.2373(4) 0.0262(10) Uani 1 1 d D
H27 H -0.389(5) 1.1667(10) -0.660(4) 0.031 Uiso 1 1 d D
H47 H 0.201(5) 1.0537(6) -0.005(5) 0.031 Uiso 1 1 d D
H67 H -1.805(5) 1.3955(6) -1.157(5) 0.031 Uiso 1 1 d D
H87 H -1.795(5) 1.2768(11) -1.181(4) 0.031 Uiso 1 1 d D
O1W O -1.6621(4) 1.36474(9) -1.1812(4) 0.0387(9) Uani 1 1 d D
H1W H -1.712(5) 1.3512(8) -1.235(4) 0.032(16) Uiso 1 1 d D
H2W H -1.635(5) 1.3752(9) -1.235(4) 0.027(15) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O4 C4 H4A 109.5 . .
O4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O5 C5 H5A 109.5 . .
O5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O5 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O6 C6 H6A 109.5 . .
O6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O7 C7 H7A 109.5 . .
O7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O8 C8 H8A 109.5 . .
O8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O8 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C22 C23 122.8(5) . .
N1 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C22 C23 C24 118.9(5) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 118.2(5) . .
C25 C24 N27 124.2(5) . .
C23 C24 N27 117.5(5) . .
C24 C25 C26 119.8(5) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
N1 C26 C25 123.1(5) . .
N1 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
O28 C28 N27 122.3(5) . .
O28 C28 C29 121.1(4) . .
N27 C28 C29 116.5(5) . .
C30 C29 C38 119.0(4) . .
C30 C29 C28 116.4(4) . .
C38 C29 C28 124.5(4) . .
C29 C30 C31 121.6(5) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C30 C31 C36 118.3(5) . .
C30 C31 C32 121.5(5) . .
C36 C31 C32 120.1(5) . .
C33 C32 C31 120.3(6) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C32 C33 C34 120.3(6) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 119.1(5) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 123.5(5) . .
C34 C35 H35 118.3 . .
C36 C35 H35 118.3 . .
C31 C36 C37 120.1(5) . .
C31 C36 C35 116.6(5) . .
C37 C36 C35 123.2(5) . .
C38 C37 C36 118.2(5) . .
C38 C37 C57 123.3(4) . .
C36 C37 C57 118.5(4) . .
C37 C38 O39 118.3(4) . .
C37 C38 C29 122.4(5) . .
O39 C38 C29 119.2(4) . .
O39 C40 H40A 109.5 . .
O39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C42 C43 123.3(5) . .
N2 C42 H42 118.3 . .
C43 C42 H42 118.3 . .
C42 C43 C44 119.3(5) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C45 C44 N47 122.5(5) . .
C45 C44 C43 117.4(5) . .
N47 C44 C43 120.1(5) . .
C46 C45 C44 119.0(5) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
N2 C46 C45 124.7(5) . .
N2 C46 H46 117.6 . .
C45 C46 H46 117.6 . .
O48 C48 N47 122.7(5) . .
O48 C48 C49 119.8(5) . .
N47 C48 C49 117.5(5) . .
C50 C49 C58 118.8(5) . .
C50 C49 C48 115.7(5) . .
C58 C49 C48 125.2(5) . .
C49 C50 C51 121.9(5) . .
C49 C50 H50 119.1 . .
C51 C50 H50 119.1 . .
C50 C51 C56 119.6(5) . .
C50 C51 C52 120.7(5) . .
C56 C51 C52 119.5(5) . .
C53 C52 C51 120.8(5) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 119.3(5) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 121.9(5) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 120.6(5) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C51 C56 C55 118.0(5) . .
C51 C56 C57 119.1(5) . .
C55 C56 C57 122.9(5) . .
C58 C57 C56 119.2(5) . .
C58 C57 C37 119.2(4) . .
C56 C57 C37 121.3(4) . .
C57 C58 O59 119.2(5) . .
C57 C58 C49 121.4(5) . .
O59 C58 C49 119.3(5) . .
O59 C60 H60A 109.5 . .
O59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N4 C62 C63 123.5(5) . 2_445
N4 C62 H62 118.2 . .
C63 C62 H62 118.2 2_445 .
C62 C63 C64 118.9(5) 2_455 .
C62 C63 H63 120.6 2_455 .
C64 C63 H63 120.6 . .
N67 C64 C65 123.0(5) . .
N67 C64 C63 119.9(5) . .
C65 C64 C63 117.0(5) . .
C66 C65 C64 119.1(5) . .
C66 C65 H65 120.5 . .
C64 C65 H65 120.5 . .
N4 C66 C65 123.7(5) 2_455 .
N4 C66 H66 118.1 2_455 .
C65 C66 H66 118.1 . .
O68 C68 N67 121.8(5) . .
O68 C68 C69 121.9(5) . .
N67 C68 C69 116.2(4) . .
C70 C69 C78 118.2(5) . .
C70 C69 C68 118.7(5) . .
C78 C69 C68 123.1(5) . .
C69 C70 C71 121.8(5) . .
C69 C70 H70 119.1 . .
C71 C70 H70 119.1 . .
C70 C71 C76 119.6(5) . .
C70 C71 C72 121.3(5) . .
C76 C71 C72 119.0(5) . .
C73 C72 C71 120.8(5) . .
C73 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
C72 C73 C74 120.0(5) . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 122.3(6) . .
C75 C74 H74 118.8 . .
C73 C74 H74 118.8 . .
C74 C75 C76 119.4(5) . .
C74 C75 H75 120.3 . .
C76 C75 H75 120.3 . .
C71 C76 C77 119.0(4) . .
C71 C76 C75 118.6(5) . .
C77 C76 C75 122.4(5) . .
C78 C77 C76 119.4(4) . .
C78 C77 C97 119.6(4) . .
C76 C77 C97 121.0(4) . .
C77 C78 O79 118.6(4) . .
C77 C78 C69 121.6(5) . .
O79 C78 C69 119.7(4) . .
O79 C80 H80A 109.5 . .
O79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N3 C82 C83 123.3(5) . .
N3 C82 H82 118.3 . .
C83 C82 H82 118.3 . .
C82 C83 C84 119.6(5) . .
C82 C83 H83 120.2 . .
C84 C83 H83 120.2 . .
C83 C84 N87 120.3(4) . .
C83 C84 C85 117.7(4) . .
N87 C84 C85 121.9(5) . .
C86 C85 C84 117.6(4) . .
C86 C85 H85 121.2 . .
C84 C85 H85 121.2 . .
N3 C86 C85 125.3(4) . .
N3 C86 H86 117.3 . .
C85 C86 H86 117.3 . .
O88 C88 N87 123.9(5) . .
O88 C88 C89 120.5(4) . .
N87 C88 C89 115.5(4) . .
C90 C89 C98 120.2(4) . .
C90 C89 C88 118.2(4) . .
C98 C89 C88 121.4(4) . .
C89 C90 C91 120.2(4) . .
C89 C90 H90 119.9 . .
C91 C90 H90 119.9 . .
C96 C91 C90 119.1(4) . .
C96 C91 C92 120.2(5) . .
C90 C91 C92 120.7(5) . .
C93 C92 C91 120.2(5) . .
C93 C92 H92 119.9 . .
C91 C92 H92 119.9 . .
C92 C93 C94 119.8(5) . .
C92 C93 H93 120.1 . .
C94 C93 H93 120.1 . .
C95 C94 C93 121.8(5) . .
C95 C94 H94 119.1 . .
C93 C94 H94 119.1 . .
C94 C95 C96 120.5(5) . .
C94 C95 H95 119.8 . .
C96 C95 H95 119.8 . .
C97 C96 C91 120.2(5) . .
C97 C96 C95 122.3(5) . .
C91 C96 C95 117.5(4) . .
C98 C97 C96 119.1(4) . .
C98 C97 C77 118.4(4) . .
C96 C97 C77 122.6(4) . .
O99 C98 C97 119.2(4) . .
O99 C98 C89 119.8(4) . .
C97 C98 C89 121.0(4) . .
O99 C100 H10A 109.5 . .
O99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
O99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C1 O1 P1 121.1(4) . .
C2 O2 P1 119.7(3) . .
C3 O3 P2 121.2(3) . .
C4 O4 P2 120.1(3) . .
C5 O5 P3 116.0(4) . .
C6 O6 P3 116.4(4) . .
C7 O7 P4 115.5(4) . .
C8 O8 P4 118.4(3) . .
C38 O39 C40 114.5(4) . .
C58 O59 C60 114.2(5) . .
C78 O79 C80 112.9(4) . .
C98 O99 C100 113.3(4) . .
O1 P1 O2 96.8(2) . .
O1 P1 S2 108.59(16) . .
O2 P1 S2 112.86(16) . .
O1 P1 S1 112.77(16) . .
O2 P1 S1 111.63(17) . .
S2 P1 S1 113.06(9) . .
O3 P2 O4 97.4(2) . .
O3 P2 S4 112.75(16) . .
O4 P2 S4 108.01(16) . .
O3 P2 S3 112.14(17) . .
O4 P2 S3 113.27(16) . .
S4 P2 S3 112.32(9) . .
O6 P3 O5 94.5(3) . .
O6 P3 S6 112.18(19) . .
O5 P3 S6 113.19(17) . .
O6 P3 S5 111.55(18) . .
O5 P3 S5 112.57(18) . .
S6 P3 S5 111.74(9) . .
O7 P4 O8 95.5(2) . .
O7 P4 S7 112.23(17) . .
O8 P4 S7 112.60(16) . .
O7 P4 S8 111.92(16) . .
O8 P4 S8 112.19(17) . .
S7 P4 S8 111.48(9) . .
P1 S1 Ni1 81.94(6) . .
P1 S2 Ni1 83.25(6) . .
P2 S3 Ni1 82.14(6) . .
P2 S4 Ni1 83.90(6) . .
P3 S5 Ni2 82.41(7) . .
P3 S6 Ni2 83.81(7) . .
P4 S7 Ni2 83.85(6) . .
P4 S8 Ni2 82.30(6) . .
N3 Ni1 N1 179.05(17) . .
N3 Ni1 S4 90.78(12) . .
N1 Ni1 S4 89.78(12) . .
N3 Ni1 S2 88.64(12) . .
N1 Ni1 S2 90.79(12) . .
S4 Ni1 S2 179.00(6) . .
N3 Ni1 S1 89.47(12) . .
N1 Ni1 S1 89.69(12) . .
S4 Ni1 S1 97.48(5) . .
S2 Ni1 S1 81.70(5) . .
N3 Ni1 S3 89.96(12) . .
N1 Ni1 S3 90.88(12) . .
S4 Ni1 S3 81.40(5) . .
S2 Ni1 S3 99.42(5) . .
S1 Ni1 S3 178.74(5) . .
N2 Ni2 N4 179.6(2) . .
N2 Ni2 S7 89.50(13) . .
N4 Ni2 S7 90.86(12) . .
N2 Ni2 S6 90.37(13) . .
N4 Ni2 S6 89.26(12) . .
S7 Ni2 S6 178.25(6) . .
N2 Ni2 S5 91.19(13) . .
N4 Ni2 S5 88.71(13) . .
S7 Ni2 S5 96.22(5) . .
S6 Ni2 S5 82.04(5) . .
N2 Ni2 S8 89.40(13) . .
N4 Ni2 S8 90.72(13) . .
S7 Ni2 S8 82.32(5) . .
S6 Ni2 S8 99.42(5) . .
S5 Ni2 S8 178.42(6) . .
C26 N1 C22 117.2(4) . .
C26 N1 Ni1 120.0(3) . .
C22 N1 Ni1 122.2(3) . .
C46 N2 C42 116.1(4) . .
C46 N2 Ni2 119.8(4) . .
C42 N2 Ni2 124.1(3) . .
C86 N3 C82 116.4(4) . .
C86 N3 Ni1 120.0(3) . .
C82 N3 Ni1 123.3(3) . .
C62 N4 C66 117.5(5) . 2_445
C62 N4 Ni2 123.5(3) . .
C66 N4 Ni2 119.0(3) 2_445 .
C28 N27 C24 127.0(5) . .
C28 N27 H27 110(3) . .
C24 N27 H27 121(3) . .
C48 N47 C44 122.9(5) . .
C48 N47 H47 119(3) . .
C44 N47 H47 117(3) . .
C68 N67 C64 125.4(4) . .
C68 N67 H67 120(3) . .
C64 N67 H67 114(3) . .
C88 N87 C84 127.6(4) . .
C88 N87 H87 121(3) . .
C84 N87 H87 110(3) . .
H1W O1W H2W 101(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.434(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O2 1.448(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O3 1.431(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 O4 1.459(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O5 1.446(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O6 1.444(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 O7 1.492(8) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 O8 1.440(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C22 N1 1.353(6) .
C22 C23 1.387(7) .
C22 H22 0.9500 .
C23 C24 1.401(7) .
C23 H23 0.9500 .
C24 C25 1.371(7) .
C24 N27 1.416(6) .
C25 C26 1.383(7) .
C25 H25 0.9500 .
C26 N1 1.345(6) .
C26 H26 0.9500 .
C28 O28 1.218(6) .
C28 N27 1.363(6) .
C28 C29 1.507(7) .
C29 C30 1.371(7) .
C29 C38 1.403(7) .
C30 C31 1.410(7) .
C30 H30 0.9500 .
C31 C36 1.423(7) .
C31 C32 1.427(7) .
C32 C33 1.366(8) .
C32 H32 0.9500 .
C33 C34 1.432(9) .
C33 H33 0.9500 .
C34 C35 1.348(7) .
C34 H34 0.9500 .
C35 C36 1.424(7) .
C35 H35 0.9500 .
C36 C37 1.424(7) .
C37 C38 1.378(7) .
C37 C57 1.506(7) .
C38 O39 1.402(6) .
C40 O39 1.406(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C42 N2 1.357(7) .
C42 C43 1.378(7) .
C42 H42 0.9500 .
C43 C44 1.417(7) .
C43 H43 0.9500 .
C44 C45 1.384(7) .
C44 N47 1.395(7) .
C45 C46 1.378(7) .
C45 H45 0.9500 .
C46 N2 1.347(6) .
C46 H46 0.9500 .
C48 O48 1.218(6) .
C48 N47 1.368(7) .
C48 C49 1.519(7) .
C49 C50 1.372(7) .
C49 C58 1.422(7) .
C50 C51 1.396(7) .
C50 H50 0.9500 .
C51 C56 1.418(7) .
C51 C52 1.431(7) .
C52 C53 1.370(8) .
C52 H52 0.9500 .
C53 C54 1.399(8) .
C53 H53 0.9500 .
C54 C55 1.365(8) .
C54 H54 0.9500 .
C55 C56 1.427(7) .
C55 H55 0.9500 .
C56 C57 1.433(7) .
C57 C58 1.380(7) .
C58 O59 1.384(6) .
C60 O59 1.426(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C62 N4 1.329(7) .
C62 C63 1.384(7) 2_445
C62 H62 0.9500 .
C63 C62 1.384(7) 2_455
C63 C64 1.406(7) .
C63 H63 0.9500 .
C64 N67 1.393(6) .
C64 C65 1.396(7) .
C65 C66 1.382(7) .
C65 H65 0.9500 .
C66 N4 1.330(6) 2_455
C66 H66 0.9500 .
C68 O68 1.235(6) .
C68 N67 1.365(7) .
C68 C69 1.488(7) .
C69 C70 1.372(7) .
C69 C78 1.443(7) .
C70 C71 1.402(7) .
C70 H70 0.9500 .
C71 C76 1.427(7) .
C71 C72 1.437(7) .
C72 C73 1.346(8) .
C72 H72 0.9500 .
C73 C74 1.406(8) .
C73 H73 0.9500 .
C74 C75 1.366(8) .
C74 H74 0.9500 .
C75 C76 1.432(7) .
C75 H75 0.9500 .
C76 C77 1.429(7) .
C77 C78 1.374(7) .
C77 C97 1.500(6) .
C78 O79 1.374(6) .
C80 O79 1.437(6) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C82 N3 1.342(6) .
C82 C83 1.389(6) .
C82 H82 0.9500 .
C83 C84 1.390(7) .
C83 H83 0.9500 .
C84 N87 1.399(6) .
C84 C85 1.414(7) .
C85 C86 1.381(6) .
C85 H85 0.9500 .
C86 N3 1.337(6) .
C86 H86 0.9500 .
C88 O88 1.210(6) .
C88 N87 1.349(6) .
C88 C89 1.527(6) .
C89 C90 1.373(7) .
C89 C98 1.409(7) .
C90 C91 1.421(7) .
C90 H90 0.9500 .
C91 C96 1.415(7) .
C91 C92 1.433(7) .
C92 C93 1.362(7) .
C92 H92 0.9500 .
C93 C94 1.398(8) .
C93 H93 0.9500 .
C94 C95 1.368(7) .
C94 H94 0.9500 .
C95 C96 1.429(7) .
C95 H95 0.9500 .
C96 C97 1.409(7) .
C97 C98 1.392(7) .
C98 O99 1.389(6) .
C100 O99 1.437(7) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
O1 P1 1.603(4) .
O2 P1 1.604(4) .
O3 P2 1.601(4) .
O4 P2 1.610(4) .
O5 P3 1.604(4) .
O6 P3 1.593(4) .
O7 P4 1.592(4) .
O8 P4 1.594(4) .
P1 S2 1.968(2) .
P1 S1 1.983(2) .
P2 S4 1.973(2) .
P2 S3 1.983(2) .
P3 S6 1.975(2) .
P3 S5 1.984(2) .
P4 S7 1.986(2) .
P4 S8 1.987(2) .
S1 Ni1 2.5386(15) .
S2 Ni1 2.5001(14) .
S3 Ni1 2.5487(15) .
S4 Ni1 2.4900(15) .
S5 Ni2 2.5195(15) .
S6 Ni2 2.4738(15) .
S7 Ni2 2.4648(15) .
S8 Ni2 2.5231(15) .
Ni1 N3 2.085(4) .
Ni1 N1 2.093(4) .
Ni2 N2 2.075(4) .
Ni2 N4 2.084(4) .
N4 C66 1.330(6) 2_445
N27 H27 0.90(2) .
N47 H47 0.897(19) .
N67 H67 0.898(19) .
N87 H87 0.874(19) .
O1W H1W 0.853(19) .
O1W H2W 0.855(19) .
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
N47 H47 O59 0.897(19) 2.17(4) 2.729(6) 120(4) .
N67 H67 O1W 0.898(19) 2.05(3) 2.895(6) 157(5) .
O1W H1W O99 0.853(19) 2.01(2) 2.856(5) 172(5) .
N27 H27 O1 0.90(2) 2.16(3) 3.002(6) 156(5) 1_655
N87 H87 O4 0.874(19) 2.15(2) 3.022(6) 172(5) 1_455
O1W H2W O6 0.855(19) 2.21(3) 2.960(6) 146(4) 2_454
