#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012058.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_7012058
loop_
_publ_author_name
'Jolanta Świątek-Kozłowska'
'Elzbieta Gumienna-Kontecka'
'Agnieszka Dobosz'
'Irina A. Golenya'
'Igor O. Fritsky'
_publ_contact_author             'Igor O.Fritsky'
_publ_section_title
;
 Pyridine-2,6-dihydroxamic acid, a powerful dihydroxamate ligand for
 Ni2+ and Cu2+ ions
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4639
_journal_page_last               4643
_journal_paper_doi               10.1039/b207271h
_journal_year                    2002
_chemical_formula_sum            'C62 H64 N6 Ni O15 P2'
_chemical_formula_weight         1253.84
_chemical_name_systematic
; 
Di-tetraphenylphosphonium [bis(pyridyl-2,6-dihydroxamate(2-))
nickelate(II)] heptahydrate
;
_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                108.05(3)
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                98.03(3)
_cell_formula_units_Z            2
_cell_length_a                   14.200(3)
_cell_length_b                   14.412(3)
_cell_length_c                   15.629(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2953.5(13)
_computing_molecular_graphics    OPTEP,1964
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'KUMA CCD area detector diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20399
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.457
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                10495
_reflns_number_total             12968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207271h.txt
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2953.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.808817(15) 0.485577(16) 0.267121(14) 0.01265(7) Uani 1 1 d . . .
P2 P 0.31324(3) 0.68637(3) 0.32652(3) 0.01310(10) Uani 1 1 d . . .
P1 P 1.25506(3) 0.02671(3) 0.14307(3) 0.01274(10) Uani 1 1 d . . .
O1 O 0.74525(10) 0.29965(10) 0.32800(9) 0.0217(3) Uani 1 1 d . . .
H1O1 H 0.6883(16) 0.2518(16) 0.3149(14) 0.026 Uiso 1 1 d . . .
O2 O 0.56083(9) 0.27542(9) 0.24515(9) 0.0189(3) Uani 1 1 d . . .
O3 O 0.76292(10) 0.70452(9) 0.15509(9) 0.0215(3) Uani 1 1 d . . .
O4 O 0.92432(9) 0.66088(10) 0.21961(9) 0.0231(3) Uani 1 1 d . . .
H1O4 H 0.9067(16) 0.7097(17) 0.2033(15) 0.028 Uiso 1 1 d . . .
O5 O 0.87736(10) 0.31967(10) 0.11001(8) 0.0210(3) Uani 1 1 d . . .
H1O5 H 0.9289(16) 0.2992(16) 0.1134(15) 0.025 Uiso 1 1 d . . .
O6 O 1.04419(9) 0.34464(10) 0.21445(8) 0.0192(3) Uani 1 1 d . . .
O7 O 0.85377(10) 0.71686(9) 0.51826(8) 0.0213(3) Uani 1 1 d . . .
O8 O 0.69920(9) 0.63706(10) 0.39245(9) 0.0208(3) Uani 1 1 d . . .
H1O8 H 0.7181(16) 0.6832(17) 0.4431(15) 0.025 Uiso 1 1 d . . .
O1W O 0.87556(11) 0.88760(12) 0.46918(10) 0.0265(3) Uani 1 1 d . . .
H1W1 H 0.9025(18) 0.9272(18) 0.5147(16) 0.032 Uiso 1 1 d . . .
H1W2 H 0.8662(17) 0.8335(18) 0.4810(16) 0.032 Uiso 1 1 d . . .
O2W O -0.14142(12) 0.16354(12) 0.22537(12) 0.0359(4) Uani 1 1 d . . .
H2W1 H -0.1691(19) 0.2112(19) 0.2663(17) 0.043 Uiso 1 1 d . . .
H2W2 H -0.085(2) 0.1740(19) 0.2551(18) 0.043 Uiso 1 1 d . . .
O3W O 0.05680(11) 0.20564(10) 0.30142(10) 0.0237(3) Uani 1 1 d . . .
H3W1 H 0.0856(16) 0.2398(16) 0.3591(16) 0.028 Uiso 1 1 d . . .
H3W2 H 0.0596(17) 0.2494(17) 0.2792(16) 0.028 Uiso 1 1 d . . .
O4W O 0.61055(11) 0.11474(11) 0.29187(10) 0.0293(3) Uani 1 1 d . . .
H4W1 H 0.5856(17) 0.1570(18) 0.2642(16) 0.035 Uiso 1 1 d . . .
H4W2 H 0.6443(17) 0.0701(18) 0.2517(16) 0.035 Uiso 1 1 d . . .
O5W O 0.83604(10) 0.88963(11) 0.29093(10) 0.0246(3) Uani 1 1 d . . .
H5W1 H 0.8405(17) 0.8876(17) 0.3427(17) 0.030 Uiso 1 1 d . . .
H5W2 H 0.8173(16) 0.8297(18) 0.2520(16) 0.030 Uiso 1 1 d . . .
O6W O 1.02814(11) 1.01418(12) 0.34298(10) 0.0268(3) Uani 1 1 d . . .
H6W1 H 0.9778(19) 0.9812(18) 0.3205(16) 0.032 Uiso 1 1 d . . .
H6W2 H 1.0279(18) 1.0585(19) 0.3264(16) 0.032 Uiso 1 1 d . . .
O7W O 0.72899(11) 0.99524(11) 0.19879(10) 0.0260(3) Uani 1 1 d . . .
H7W1 H 0.7613(17) 0.9663(18) 0.2264(16) 0.031 Uiso 1 1 d . . .
H7W2 H 0.7779(17) 1.0480(18) 0.2115(15) 0.031 Uiso 1 1 d . . .
N1 N 0.71830(11) 0.36612(10) 0.28280(9) 0.0144(3) Uani 1 1 d . . .
N2 N 0.67896(10) 0.47962(10) 0.19344(9) 0.0134(3) Uani 1 1 d . . .
N3 N 0.83671(10) 0.59400(11) 0.20630(10) 0.0157(3) Uani 1 1 d . . .
N4 N 0.89689(11) 0.39348(11) 0.19802(9) 0.0150(3) Uani 1 1 d . . .
N5 N 0.93352(10) 0.52288(10) 0.35801(9) 0.0135(3) Uani 1 1 d . . .
N6 N 0.78186(11) 0.59332(11) 0.38232(10) 0.0161(3) Uani 1 1 d . . .
C54 C 0.12044(14) 0.86675(14) 0.49345(13) 0.0220(4) Uani 1 1 d . . .
H54 H 0.0808 0.9023 0.5280 0.026 Uiso 1 1 calc R . .
C53 C 0.21581(14) 0.87221(14) 0.53352(13) 0.0211(4) Uani 1 1 d . . .
H53 H 0.2397 0.9109 0.5947 0.025 Uiso 1 1 calc R . .
C41 C 0.36118(13) 0.52853(14) 0.49920(12) 0.0193(4) Uani 1 1 d . . .
H41 H 0.3614 0.5365 0.5606 0.023 Uiso 1 1 calc R . .
C55 C 0.08406(14) 0.80906(14) 0.40296(13) 0.0206(4) Uani 1 1 d . . .
H55 H 0.0205 0.8069 0.3767 0.025 Uiso 1 1 calc R . .
C42 C 0.38092(14) 0.44202(14) 0.44169(13) 0.0217(4) Uani 1 1 d . . .
H42 H 0.3940 0.3919 0.4647 0.026 Uiso 1 1 calc R . .
C40 C 0.34113(12) 0.60317(13) 0.46541(11) 0.0158(3) Uani 1 1 d . . .
H40 H 0.3291 0.6618 0.5043 0.019 Uiso 1 1 calc R . .
C52 C 0.27513(13) 0.81973(13) 0.48188(12) 0.0183(4) Uani 1 1 d . . .
H52 H 0.3394 0.8244 0.5079 0.022 Uiso 1 1 calc R . .
C56 C 0.14186(13) 0.75424(13) 0.35089(12) 0.0178(4) Uani 1 1 d . . .
H56 H 0.1168 0.7143 0.2903 0.021 Uiso 1 1 calc R . .
C51 C 0.23790(12) 0.75962(12) 0.39035(11) 0.0143(3) Uani 1 1 d . . .
C43 C 0.38140(15) 0.42942(14) 0.35000(13) 0.0231(4) Uani 1 1 d . . .
H43 H 0.3966 0.3719 0.3122 0.028 Uiso 1 1 calc R . .
C39 C 0.33899(12) 0.59042(13) 0.37241(11) 0.0136(3) Uani 1 1 d . . .
C44 C 0.35916(14) 0.50296(13) 0.31506(12) 0.0195(4) Uani 1 1 d . . .
H44 H 0.3577 0.4939 0.2533 0.023 Uiso 1 1 calc R . .
C62 C 0.17387(13) 0.55096(13) 0.18445(12) 0.0186(4) Uani 1 1 d . . .
H62 H 0.1529 0.5280 0.2293 0.022 Uiso 1 1 calc R . .
C61 C 0.12559(14) 0.50797(14) 0.09327(13) 0.0227(4) Uani 1 1 d . . .
H61 H 0.0721 0.4565 0.0773 0.027 Uiso 1 1 calc R . .
C57 C 0.25384(13) 0.62857(13) 0.20812(11) 0.0153(3) Uani 1 1 d . . .
C45 C 0.42430(12) 0.76523(13) 0.33122(11) 0.0151(3) Uani 1 1 d . . .
C46 C 0.42899(14) 0.86712(14) 0.34999(13) 0.0211(4) Uani 1 1 d . . .
H46 H 0.3756 0.8950 0.3647 0.025 Uiso 1 1 calc R . .
C50 C 0.50461(13) 0.72350(13) 0.30927(12) 0.0178(4) Uani 1 1 d . . .
H50 H 0.5022 0.6558 0.2976 0.021 Uiso 1 1 calc R . .
C1 C 0.62588(12) 0.34498(12) 0.24430(11) 0.0142(3) Uani 1 1 d . . .
C9 C 0.85588(13) 0.64057(13) 0.44993(11) 0.0155(3) Uani 1 1 d . . .
C60 C 0.15721(15) 0.54187(15) 0.02636(13) 0.0243(4) Uani 1 1 d . . .
H60 H 0.1247 0.5130 -0.0343 0.029 Uiso 1 1 calc R . .
C58 C 0.28568(14) 0.66224(14) 0.13997(12) 0.0200(4) Uani 1 1 d . . .
H58 H 0.3392 0.7136 0.1552 0.024 Uiso 1 1 calc R . .
C47 C 0.51249(14) 0.92651(14) 0.34683(13) 0.0238(4) Uani 1 1 d . . .
H47 H 0.5159 0.9945 0.3600 0.029 Uiso 1 1 calc R . .
C29 C 1.30469(14) 0.07881(15) 0.41886(12) 0.0223(4) Uani 1 1 d . . .
H29 H 1.2773 0.0559 0.4610 0.027 Uiso 1 1 calc R . .
C13 C 1.03138(13) 0.62822(13) 0.50052(12) 0.0169(4) Uani 1 1 d . . .
H13 H 1.0390 0.6808 0.5551 0.020 Uiso 1 1 calc R . .
C4 C 0.50949(13) 0.41829(13) 0.15450(12) 0.0176(4) Uani 1 1 d . . .
H4 H 0.4562 0.3721 0.1534 0.021 Uiso 1 1 calc R . .
C14 C 0.94419(13) 0.59735(12) 0.43774(11) 0.0147(3) Uani 1 1 d . . .
C3 C 0.60212(12) 0.41532(12) 0.19459(11) 0.0133(3) Uani 1 1 d . . .
C59 C 0.23658(15) 0.61813(15) 0.04925(13) 0.0251(4) Uani 1 1 d . . .
H59 H 0.2574 0.6402 0.0039 0.030 Uiso 1 1 calc R . .
C49 C 0.58785(13) 0.78337(14) 0.30495(12) 0.0204(4) Uani 1 1 d . . .
H49 H 0.6411 0.7558 0.2894 0.024 Uiso 1 1 calc R . .
C30 C 1.38790(14) 0.15155(15) 0.44827(13) 0.0237(4) Uani 1 1 d . . .
H30 H 1.4167 0.1766 0.5102 0.028 Uiso 1 1 calc R . .
C48 C 0.59146(14) 0.88428(15) 0.32384(13) 0.0236(4) Uani 1 1 d . . .
H48 H 0.6475 0.9243 0.3211 0.028 Uiso 1 1 calc R . .
C12 C 1.10661(13) 0.57904(13) 0.48012(12) 0.0182(4) Uani 1 1 d . . .
H12 H 1.1648 0.5970 0.5222 0.022 Uiso 1 1 calc R . .
C28 C 1.26179(13) 0.03980(14) 0.32615(12) 0.0174(4) Uani 1 1 d . . .
H28 H 1.2059 -0.0093 0.3059 0.021 Uiso 1 1 calc R . .
C18 C 0.95374(15) -0.15784(16) 0.10053(13) 0.0279(5) Uani 1 1 d . . .
H18 H 0.8927 -0.1954 0.0942 0.033 Uiso 1 1 calc R . .
C17 C 1.03539(15) -0.20039(15) 0.10670(14) 0.0293(5) Uani 1 1 d . . .
H17 H 1.0289 -0.2666 0.1034 0.035 Uiso 1 1 calc R . .
C5 C 0.49832(13) 0.49194(14) 0.11610(12) 0.0189(4) Uani 1 1 d . . .
H5 H 0.4371 0.4945 0.0878 0.023 Uiso 1 1 calc R . .
C11 C 1.09546(13) 0.50270(13) 0.39662(12) 0.0172(4) Uani 1 1 d . . .
H11 H 1.1460 0.4700 0.3817 0.021 Uiso 1 1 calc R . .
C19 C 0.96283(14) -0.06041(16) 0.10369(13) 0.0250(4) Uani 1 1 d . . .
H19 H 0.9078 -0.0328 0.0986 0.030 Uiso 1 1 calc R . .
C10 C 1.00692(12) 0.47673(13) 0.33639(11) 0.0140(3) Uani 1 1 d . . .
C31 C 1.42896(14) 0.18758(14) 0.38662(12) 0.0206(4) Uani 1 1 d . . .
H31 H 1.4848 0.2368 0.4073 0.025 Uiso 1 1 calc R . .
C16 C 1.12615(14) -0.14420(14) 0.11766(14) 0.0246(4) Uani 1 1 d . . .
H16 H 1.1809 -0.1723 0.1223 0.030 Uiso 1 1 calc R . .
C6 C 0.57802(13) 0.56176(13) 0.11975(12) 0.0174(4) Uani 1 1 d . . .
H6 H 0.5708 0.6127 0.0961 0.021 Uiso 1 1 calc R . .
C7 C 0.66865(13) 0.55348(13) 0.15957(11) 0.0146(3) Uani 1 1 d . . .
C27 C 1.30391(12) 0.07553(13) 0.26401(11) 0.0139(3) Uani 1 1 d . . .
C20 C 1.05350(13) -0.00312(14) 0.11442(12) 0.0194(4) Uani 1 1 d . . .
H20 H 1.0595 0.0627 0.1167 0.023 Uiso 1 1 calc R . .
C8 C 0.98363(12) 0.39851(13) 0.24379(12) 0.0144(3) Uani 1 1 d . . .
C15 C 1.13554(13) -0.04530(13) 0.12174(11) 0.0166(4) Uani 1 1 d . . .
C32 C 1.38702(13) 0.15041(13) 0.29430(12) 0.0165(4) Uani 1 1 d . . .
H32 H 1.4139 0.1750 0.2528 0.020 Uiso 1 1 calc R . .
C2 C 0.76098(13) 0.62418(13) 0.17300(11) 0.0152(3) Uani 1 1 d . . .
C38 C 1.42358(13) -0.04815(14) 0.12421(12) 0.0193(4) Uani 1 1 d . . .
H38 H 1.4481 -0.0080 0.1848 0.023 Uiso 1 1 calc R . .
C22 C 1.22062(13) 0.21257(13) 0.15369(12) 0.0177(4) Uani 1 1 d . . .
H22 H 1.1959 0.2116 0.2055 0.021 Uiso 1 1 calc R . .
C33 C 1.32896(13) -0.05237(13) 0.08393(12) 0.0147(3) Uani 1 1 d . . .
C21 C 1.25629(12) 0.13114(13) 0.10401(11) 0.0139(3) Uani 1 1 d . . .
C37 C 1.48180(14) -0.10431(15) 0.07346(13) 0.0255(4) Uani 1 1 d . . .
H37 H 1.5453 -0.1019 0.1000 0.031 Uiso 1 1 calc R . .
C34 C 1.29100(13) -0.11335(13) -0.00697(12) 0.0196(4) Uani 1 1 d . . .
H34 H 1.2273 -0.1165 -0.0336 0.024 Uiso 1 1 calc R . .
C23 C 1.22219(13) 0.29487(14) 0.12540(12) 0.0185(4) Uani 1 1 d . . .
H23 H 1.1973 0.3488 0.1576 0.022 Uiso 1 1 calc R . .
C36 C 1.44458(15) -0.16385(15) -0.01687(14) 0.0275(5) Uani 1 1 d . . .
H36 H 1.4837 -0.2007 -0.0510 0.033 Uiso 1 1 calc R . .
C35 C 1.34965(14) -0.16898(15) -0.05667(13) 0.0261(4) Uani 1 1 d . . .
H35 H 1.3251 -0.2100 -0.1170 0.031 Uiso 1 1 calc R . .
C26 C 1.29437(12) 0.13291(13) 0.02643(11) 0.0153(3) Uani 1 1 d . . .
H26 H 1.3178 0.0785 -0.0070 0.018 Uiso 1 1 calc R . .
C24 C 1.26090(13) 0.29682(13) 0.04895(12) 0.0175(4) Uani 1 1 d . . .
H24 H 1.2627 0.3525 0.0306 0.021 Uiso 1 1 calc R . .
C25 C 1.29691(13) 0.21622(13) -0.00016(12) 0.0176(4) Uani 1 1 d . . .
H25 H 1.3229 0.2181 -0.0511 0.021 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ni1 N2 166.52(6) . . ?
N5 Ni1 N3 98.23(6) . . ?
N2 Ni1 N3 76.37(6) . . ?
N5 Ni1 N1 109.76(6) . . ?
N2 Ni1 N1 75.93(6) . . ?
N3 Ni1 N1 151.96(6) . . ?
N5 Ni1 N6 76.18(7) . . ?
N2 Ni1 N6 91.35(7) . . ?
N3 Ni1 N6 90.06(6) . . ?
N1 Ni1 N6 94.85(6) . . ?
N5 Ni1 N4 76.50(6) . . ?
N2 Ni1 N4 115.98(6) . . ?
N3 Ni1 N4 95.13(6) . . ?
N1 Ni1 N4 93.07(6) . . ?
N6 Ni1 N4 152.64(6) . . ?
C45 P2 C51 109.33(8) . . ?
C45 P2 C57 108.22(9) . . ?
C51 P2 C57 110.30(8) . . ?
C45 P2 C39 109.58(8) . . ?
C51 P2 C39 110.80(8) . . ?
C57 P2 C39 108.57(8) . . ?
C21 P1 C15 112.27(8) . . ?
C21 P1 C33 108.99(8) . . ?
C15 P1 C33 108.07(9) . . ?
C21 P1 C27 106.72(8) . . ?
C15 P1 C27 110.17(9) . . ?
C33 P1 C27 110.64(8) . . ?
C1 N1 O1 113.53(14) . . ?
C1 N1 Ni1 118.84(12) . . ?
O1 N1 Ni1 127.56(11) . . ?
C3 N2 C7 121.28(15) . . ?
C3 N2 Ni1 119.42(12) . . ?
C7 N2 Ni1 117.98(12) . . ?
C2 N3 O4 112.44(14) . . ?
C2 N3 Ni1 116.49(12) . . ?
O4 N3 Ni1 128.05(11) . . ?
C8 N4 O5 111.58(14) . . ?
C8 N4 Ni1 117.18(12) . . ?
O5 N4 Ni1 131.10(11) . . ?
C10 N5 C14 120.95(15) . . ?
C10 N5 Ni1 119.51(11) . . ?
C14 N5 Ni1 119.45(12) . . ?
C9 N6 O8 112.38(14) . . ?
C9 N6 Ni1 117.32(12) . . ?
O8 N6 Ni1 129.19(11) . . ?
C55 C54 C53 120.63(17) . . ?
C52 C53 C54 119.70(17) . . ?
C40 C41 C42 120.03(17) . . ?
C54 C55 C56 120.39(17) . . ?
C41 C42 C43 120.58(18) . . ?
C41 C40 C39 119.99(16) . . ?
C53 C52 C51 119.82(17) . . ?
C55 C56 C51 119.41(17) . . ?
C56 C51 C52 120.02(16) . . ?
C56 C51 P2 120.61(14) . . ?
C52 C51 P2 119.33(13) . . ?
C44 C43 C42 119.74(17) . . ?
C44 C39 C40 119.50(16) . . ?
C44 C39 P2 119.51(13) . . ?
C40 C39 P2 120.98(13) . . ?
C43 C44 C39 120.12(16) . . ?
C61 C62 C57 119.75(17) . . ?
C60 C61 C62 120.11(18) . . ?
C62 C57 C58 119.83(16) . . ?
C62 C57 P2 119.44(14) . . ?
C58 C57 P2 120.72(14) . . ?
C46 C45 C50 119.80(16) . . ?
C46 C45 P2 120.30(14) . . ?
C50 C45 P2 119.73(13) . . ?
C47 C46 C45 120.17(18) . . ?
C49 C50 C45 119.75(17) . . ?
O2 C1 N1 127.88(16) . . ?
O2 C1 C3 120.83(15) . . ?
N1 C1 C3 111.29(15) . . ?
O7 C9 N6 124.30(17) . . ?
O7 C9 C14 123.07(16) . . ?
N6 C9 C14 112.62(15) . . ?
C59 C60 C61 120.40(18) . . ?
C59 C58 C57 119.52(18) . . ?
C46 C47 C48 119.66(18) . . ?
C30 C29 C28 120.04(18) . . ?
C12 C13 C14 118.57(16) . . ?
C3 C4 C5 118.38(17) . . ?
N5 C14 C13 120.93(17) . . ?
N5 C14 C9 113.71(15) . . ?
C13 C14 C9 125.37(16) . . ?
N2 C3 C4 120.75(16) . . ?
N2 C3 C1 114.18(15) . . ?
C4 C3 C1 125.04(16) . . ?
C60 C59 C58 120.39(18) . . ?
C48 C49 C50 119.79(18) . . ?
C29 C30 C31 120.79(17) . . ?
C49 C48 C47 120.82(18) . . ?
C13 C12 C11 120.16(17) . . ?
C29 C28 C27 119.05(17) . . ?
C19 C18 C17 120.28(18) . . ?
C16 C17 C18 119.88(19) . . ?
C6 C5 C4 120.37(17) . . ?
C10 C11 C12 118.22(17) . . ?
C18 C19 C20 120.49(19) . . ?
N5 C10 C11 121.12(16) . . ?
N5 C10 C8 113.81(15) . . ?
C11 C10 C8 125.07(16) . . ?
C32 C31 C30 120.09(18) . . ?
C17 C16 C15 119.89(19) . . ?
C7 C6 C5 118.20(17) . . ?
N2 C7 C6 120.85(16) . . ?
N2 C7 C2 113.78(15) . . ?
C6 C7 C2 125.32(16) . . ?
C32 C27 C28 120.70(16) . . ?
C32 C27 P1 117.51(14) . . ?
C28 C27 P1 121.79(13) . . ?
C19 C20 C15 119.30(18) . . ?
O6 C8 N4 125.51(16) . . ?
O6 C8 C10 121.64(16) . . ?
N4 C8 C10 112.84(15) . . ?
C16 C15 C20 120.15(17) . . ?
C16 C15 P1 118.24(14) . . ?
C20 C15 P1 121.51(14) . . ?
C31 C32 C27 119.32(17) . . ?
O3 C2 N3 125.74(17) . . ?
O3 C2 C7 122.08(16) . . ?
N3 C2 C7 112.16(15) . . ?
C33 C38 C37 119.69(17) . . ?
C23 C22 C21 119.70(17) . . ?
C38 C33 C34 120.64(17) . . ?
C38 C33 P1 121.17(14) . . ?
C34 C33 P1 118.01(14) . . ?
C22 C21 C26 120.16(16) . . ?
C22 C21 P1 118.75(13) . . ?
C26 C21 P1 121.07(13) . . ?
C36 C37 C38 119.69(18) . . ?
C35 C34 C33 119.09(17) . . ?
C22 C23 C24 120.00(17) . . ?
C35 C36 C37 120.56(18) . . ?
C36 C35 C34 120.31(18) . . ?
C25 C26 C21 119.50(16) . . ?
C25 C24 C23 120.36(17) . . ?
C26 C25 C24 120.26(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 1.9994(16) . ?
Ni1 N2 2.0082(16) . ?
Ni1 N3 2.0869(15) . ?
Ni1 N1 2.0995(16) . ?
Ni1 N6 2.1038(16) . ?
Ni1 N4 2.1087(16) . ?
P2 C45 1.7886(19) . ?
P2 C51 1.7934(18) . ?
P2 C57 1.8001(19) . ?
P2 C39 1.8007(18) . ?
P1 C21 1.7898(18) . ?
P1 C15 1.7898(19) . ?
P1 C33 1.7910(18) . ?
P1 C27 1.7946(18) . ?
O1 N1 1.4175(18) . ?
O2 C1 1.269(2) . ?
O3 C2 1.270(2) . ?
O4 N3 1.4100(19) . ?
O5 N4 1.4158(19) . ?
O6 C8 1.276(2) . ?
O7 C9 1.281(2) . ?
O8 N6 1.4132(19) . ?
N1 C1 1.315(2) . ?
N2 C3 1.335(2) . ?
N2 C7 1.344(2) . ?
N3 C2 1.316(2) . ?
N4 C8 1.315(2) . ?
N5 C10 1.340(2) . ?
N5 C14 1.342(2) . ?
N6 C9 1.314(2) . ?
C54 C55 1.380(3) . ?
C54 C53 1.391(3) . ?
C53 C52 1.387(3) . ?
C41 C40 1.383(2) . ?
C41 C42 1.384(3) . ?
C55 C56 1.389(2) . ?
C42 C43 1.389(3) . ?
C40 C39 1.403(2) . ?
C52 C51 1.403(2) . ?
C56 C51 1.397(2) . ?
C43 C44 1.388(3) . ?
C39 C44 1.395(2) . ?
C62 C61 1.395(3) . ?
C62 C57 1.396(3) . ?
C61 C60 1.386(3) . ?
C57 C58 1.403(2) . ?
C45 C46 1.395(3) . ?
C45 C50 1.398(2) . ?
C46 C47 1.378(3) . ?
C50 C49 1.385(3) . ?
C1 C3 1.502(2) . ?
C9 C14 1.486(2) . ?
C60 C59 1.380(3) . ?
C58 C59 1.393(3) . ?
C47 C48 1.388(3) . ?
C29 C30 1.382(3) . ?
C29 C28 1.392(3) . ?
C13 C12 1.383(3) . ?
C13 C14 1.389(2) . ?
C4 C3 1.388(2) . ?
C4 C5 1.388(3) . ?
C49 C48 1.383(3) . ?
C30 C31 1.386(3) . ?
C12 C11 1.394(3) . ?
C28 C27 1.397(2) . ?
C18 C19 1.377(3) . ?
C18 C17 1.390(3) . ?
C17 C16 1.381(3) . ?
C5 C6 1.387(3) . ?
C11 C10 1.387(2) . ?
C19 C20 1.387(3) . ?
C10 C8 1.492(2) . ?
C31 C32 1.384(2) . ?
C16 C15 1.393(3) . ?
C6 C7 1.386(2) . ?
C7 C2 1.489(2) . ?
C27 C32 1.397(2) . ?
C20 C15 1.394(2) . ?
C38 C33 1.386(2) . ?
C38 C37 1.393(3) . ?
C22 C23 1.387(3) . ?
C22 C21 1.396(2) . ?
C33 C34 1.400(2) . ?
C21 C26 1.401(2) . ?
C37 C36 1.386(3) . ?
C34 C35 1.386(3) . ?
C23 C24 1.390(3) . ?
C36 C35 1.385(3) . ?
C26 C25 1.385(2) . ?
C24 C25 1.387(3) . ?
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
O1 H1O1 O4W 0.94(2) 2.02(2) 2.902(2) 155.2(19) .
O1 H1O1 O2 0.94(2) 2.10(2) 2.678(2) 118.0(17) .
O4 H1O4 O3 0.87(2) 2.06(2) 2.610(2) 120.2(19) .
O5 H1O5 O6 0.83(2) 1.98(2) 2.592(2) 130(2) .
O8 H1O8 O7 0.84(2) 2.02(2) 2.586(2) 124.2(19) .
O1W H1W1 O6W 0.77(2) 2.15(2) 2.872(2) 157(2) 2_776
O1W H1W2 O7 0.85(2) 1.94(3) 2.786(2) 175(2) .
O2W H2W1 O1 0.95(3) 2.01(3) 2.944(2) 166(2) 1_455
O2W H2W2 O3W 0.84(3) 1.97(3) 2.800(2) 167(3) .
O3W H3W1 O7 0.89(2) 1.86(2) 2.730(2) 167(2) 2_666
O3W H3W2 O6 0.81(2) 1.96(2) 2.759(2) 170(2) 1_455
O4W H4W1 O2 0.93(2) 1.89(3) 2.785(2) 160(2) .
O4W H4W2 O7W 0.98(2) 1.84(2) 2.802(2) 167(2) 1_545
O5W H5W2 O3 0.87(2) 1.93(2) 2.793(2) 171(2) .
O5W H5W1 O1W 0.81(2) 1.97(2) 2.774(2) 170(2) .
O6W H6W1 O5W 0.77(3) 2.15(3) 2.903(2) 166(2) .
O6W H6W2 O3W 0.76(2) 2.27(3) 3.012(2) 167(2) 1_665
O7W H7W1 O5W 0.82(2) 2.02(2) 2.845(2) 177(2) .
O7W H7W2 O2W 0.91(2) 1.82(3) 2.712(2) 169(2) 1_665
