#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008178.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_7008178
loop_
_publ_author_name
'Kanderal, Olga M.'
'Kozlowski, Henryk'
'Dobosz, Agnieszka'
'Swiatek-Kozlowska, Jolanta'
'Meyer, Franc'
'Fritsky, Igor O.'
_publ_section_title
;
 Effect of metal ionic radius and chelate ring alternation motif on
 stabilization of trivalent nickel and copper in binuclear complexes
 with double cis-oximato bridges.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1428
_journal_page_last               1437
_journal_paper_doi               10.1039/b418598f
_journal_year                    2005
_chemical_formula_sum            'C34 H42 As N4 Ni O7.5'
_chemical_formula_weight         760.35
_chemical_name_common
;
tetraphenylarsonium (N,N'-bis(2-Hydroxyiminopropionyl)buthane-
1,4-diamine) -nickelate(ii) trihydrate
;
_chemical_name_systematic
;
tetraphenylarsonium (N,N'-bis(2-Hydroxyiminopropionyl)buthane-1,4-diamine)
-nickelate(II) trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.274(4)
_cell_length_b                   20.539(4)
_cell_length_c                   15.231(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6913(2)
_computing_cell_refinement       'Bruker SAINT'
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23778
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.566
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6289
_reflns_number_total             8079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418598f.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H42 As N4 Ni O7.50'
_cod_database_code               7008178
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.332523(12) 0.231642(12) 0.680624(17) 0.01536(8) Uani 1 1 d . . .
Ni1 Ni 0.260064(15) 0.466301(15) 0.81694(2) 0.01380(9) Uani 1 1 d . . .
O1 O 0.29173(9) 0.55122(9) 0.68013(12) 0.0204(4) Uani 1 1 d . . .
O2 O 0.43821(8) 0.46088(9) 0.88736(12) 0.0188(4) Uani 1 1 d . . .
O4 O 0.18513(9) 0.52791(9) 0.67335(12) 0.0208(4) Uani 1 1 d . . .
O3 O 0.10432(9) 0.40945(9) 0.89103(13) 0.0251(4) Uani 1 1 d . . .
O1W O 0.48060(10) 0.57092(11) 0.56227(14) 0.0285(5) Uani 1 1 d . . .
O2W O 0.00664(11) 0.32679(12) 0.84338(18) 0.0314(5) Uani 1 1 d . . .
O3W O 0.48572(15) 0.69027(13) 0.6588(2) 0.0508(8) Uani 1 1 d . . .
O4W O 0.5000 0.40248(15) 0.7500 0.0351(8) Uani 1 2 d S . .
N1 N 0.31104(10) 0.51360(10) 0.75093(14) 0.0164(5) Uani 1 1 d . . .
N2 N 0.33521(10) 0.43764(10) 0.87890(14) 0.0156(4) Uani 1 1 d . . .
N3 N 0.20658(10) 0.42788(10) 0.88773(14) 0.0168(5) Uani 1 1 d . . .
N4 N 0.18761(10) 0.49090(10) 0.74798(14) 0.0168(5) Uani 1 1 d . . .
C1 C 0.41383(12) 0.55671(14) 0.7450(2) 0.0242(6) Uani 1 1 d . . .
H1A H 0.4096 0.5530 0.6817 0.036 Uiso 1 1 calc R . .
H1B H 0.4536 0.5428 0.7693 0.036 Uiso 1 1 calc R . .
H1C H 0.4080 0.6012 0.7611 0.036 Uiso 1 1 calc R . .
C2 C 0.36760(12) 0.51486(12) 0.78077(17) 0.0169(5) Uani 1 1 d . . .
C3 C 0.38300(12) 0.46792(12) 0.85539(17) 0.0151(5) Uani 1 1 d . . .
C4 C 0.34784(13) 0.38336(13) 0.94289(18) 0.0188(6) Uani 1 1 d . . .
C9 C 0.30220(13) 0.32801(13) 0.92601(19) 0.0198(6) Uani 1 1 d . . .
C10 C 0.24769(13) 0.33327(13) 0.97719(19) 0.0211(6) Uani 1 1 d . . .
C5 C 0.22236(14) 0.40221(13) 0.97723(18) 0.0203(6) Uani 1 1 d . . .
C6 C 0.14819(12) 0.43044(12) 0.85586(17) 0.0186(6) Uani 1 1 d . . .
C7 C 0.13825(12) 0.46749(13) 0.77009(18) 0.0181(5) Uani 1 1 d . . .
C8 C 0.07699(13) 0.47772(15) 0.7208(2) 0.0285(7) Uani 1 1 d . . .
H8A H 0.0768 0.5170 0.6866 0.043 Uiso 1 1 calc R . .
H8B H 0.0479 0.4813 0.7620 0.043 Uiso 1 1 calc R . .
H8C H 0.0668 0.4415 0.6820 0.043 Uiso 1 1 calc R . .
C21 C 0.25070(12) 0.24327(13) 0.70405(17) 0.0181(5) Uani 1 1 d . . .
C24 C 0.13412(14) 0.26358(15) 0.7430(2) 0.0280(7) Uani 1 1 d . . .
C41 C 0.38845(12) 0.22784(12) 0.78715(17) 0.0171(5) Uani 1 1 d . . .
C45 C 0.47065(13) 0.27428(14) 0.88243(19) 0.0236(6) Uani 1 1 d . . .
C13 C 0.40872(15) 0.07637(15) 0.5612(2) 0.0290(7) Uani 1 1 d . . .
C46 C 0.43070(13) 0.27718(13) 0.80537(18) 0.0195(6) Uani 1 1 d . . .
C22 C 0.22726(13) 0.20275(14) 0.76443(19) 0.0231(6) Uani 1 1 d . . .
C31 C 0.35213(12) 0.30282(12) 0.60906(16) 0.0164(5) Uani 1 1 d . . .
C44 C 0.46830(13) 0.22262(15) 0.94047(19) 0.0241(6) Uani 1 1 d . . .
C36 C 0.37127(13) 0.29018(14) 0.52655(18) 0.0197(6) Uani 1 1 d . . .
C11 C 0.34163(12) 0.15346(12) 0.61608(17) 0.0175(5) Uani 1 1 d . . .
C43 C 0.42659(13) 0.17278(15) 0.92132(19) 0.0249(6) Uani 1 1 d . . .
C12 C 0.39961(14) 0.12907(14) 0.61595(19) 0.0242(6) Uani 1 1 d . . .
C16 C 0.29224(14) 0.12575(13) 0.56400(19) 0.0219(6) Uani 1 1 d . . .
C32 C 0.34728(13) 0.36694(13) 0.63869(18) 0.0212(6) Uani 1 1 d . . .
C26 C 0.21593(14) 0.29352(14) 0.66240(19) 0.0239(6) Uani 1 1 d . . .
C35 C 0.38603(14) 0.34154(15) 0.4743(2) 0.0256(6) Uani 1 1 d . . .
C25 C 0.15802(14) 0.30321(15) 0.6819(2) 0.0286(7) Uani 1 1 d . . .
C33 C 0.36183(14) 0.41766(14) 0.58559(19) 0.0244(6) Uani 1 1 d . . .
C42 C 0.38628(13) 0.17458(13) 0.84403(18) 0.0209(6) Uani 1 1 d . . .
C34 C 0.38126(14) 0.40482(15) 0.5044(2) 0.0277(7) Uani 1 1 d . . .
C23 C 0.16871(14) 0.21350(16) 0.7845(2) 0.0307(7) Uani 1 1 d . . .
C14 C 0.36040(15) 0.04916(14) 0.5086(2) 0.0283(7) Uani 1 1 d . . .
C15 C 0.30241(16) 0.07320(14) 0.5101(2) 0.0287(7) Uani 1 1 d . . .
H1O1 H 0.2397(17) 0.5458(17) 0.676(2) 0.051(11) Uiso 1 1 d . . .
H2 H 0.2316(13) 0.3211(14) 0.6222(19) 0.020(7) Uiso 1 1 d . . .
H3 H 0.2528(14) 0.1403(13) 0.5666(18) 0.020(8) Uiso 1 1 d . . .
H4 H 0.2519(11) 0.4328(12) 1.0087(16) 0.004(6) Uiso 1 1 d . . .
H5 H 0.2499(12) 0.1673(14) 0.7897(18) 0.017(7) Uiso 1 1 d . . .
H6 H 0.3550(14) 0.4628(16) 0.603(2) 0.033(9) Uiso 1 1 d . . .
H8 H 0.3664(13) 0.0124(14) 0.4699(19) 0.021(7) Uiso 1 1 d . . .
H9 H 0.0952(14) 0.2704(13) 0.7556(19) 0.018(7) Uiso 1 1 d . . .
H10 H 0.3350(11) 0.3739(12) 0.6954(18) 0.011(7) Uiso 1 1 d . . .
H14 H 0.2599(12) 0.3214(13) 1.0400(19) 0.016(7) Uiso 1 1 d . . .
H15 H 0.4348(13) 0.1507(14) 0.6517(19) 0.023(8) Uiso 1 1 d . . .
H16 H 0.2881(12) 0.3273(13) 0.864(2) 0.019(7) Uiso 1 1 d . . .
H17 H 0.3871(13) 0.3671(13) 0.9404(18) 0.017(7) Uiso 1 1 d . . .
H18 H 0.4322(14) 0.3135(15) 0.767(2) 0.034(9) Uiso 1 1 d . . .
H19 H 0.3238(14) 0.2858(15) 0.938(2) 0.031(8) Uiso 1 1 d . . .
H20 H 0.4929(12) 0.2204(12) 0.9948(19) 0.013(7) Uiso 1 1 d . . .
H21 H 0.4504(15) 0.0579(15) 0.563(2) 0.034(9) Uiso 1 1 d . . .
H22 H 0.1884(13) 0.4059(13) 1.0078(19) 0.019(7) Uiso 1 1 d . . .
H23 H 0.3761(13) 0.2494(14) 0.5070(19) 0.021(8) Uiso 1 1 d . . .
H24 H 0.2157(13) 0.2995(13) 0.9515(18) 0.016(7) Uiso 1 1 d . . .
H25 H 0.4254(13) 0.1369(15) 0.960(2) 0.027(8) Uiso 1 1 d . . .
H27 H 0.3503(13) 0.3990(14) 1.006(2) 0.024(8) Uiso 1 1 d . . .
H28 H 0.3919(16) 0.4440(18) 0.469(2) 0.051(11) Uiso 1 1 d . . .
H30 H 0.3575(13) 0.1380(14) 0.8308(18) 0.023(8) Uiso 1 1 d . . .
H31 H 0.5017(14) 0.3070(14) 0.895(2) 0.028(8) Uiso 1 1 d . . .
H33 H 0.3995(16) 0.3300(16) 0.418(2) 0.044(10) Uiso 1 1 d . . .
H1W4 H 0.4862(17) 0.4257(17) 0.790(2) 0.048(11) Uiso 1 1 d . . .
H1W1 H 0.4668(19) 0.561(2) 0.500(3) 0.076(14) Uiso 1 1 d . . .
H37 H 0.2704(14) 0.0553(15) 0.474(2) 0.030(9) Uiso 1 1 d . . .
H39 H 0.1315(15) 0.3337(16) 0.650(2) 0.038(9) Uiso 1 1 d . . .
H2W1 H 0.5010(17) 0.5376(18) 0.578(2) 0.047(12) Uiso 1 1 d . . .
H1W3 H 0.4829(15) 0.6676(15) 0.633(2) 0.016(10) Uiso 1 1 d . . .
H1W2 H 0.0349(19) 0.347(2) 0.861(3) 0.060(14) Uiso 1 1 d . . .
H45 H 0.1555(14) 0.1838(16) 0.828(2) 0.035(9) Uiso 1 1 d . . .
H2W2 H 0.001(3) 0.333(3) 0.796(4) 0.011(17) Uiso 0.50 1 d 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C11 As1 C31 107.71(11) . . ?
C11 As1 C21 111.47(11) . . ?
C31 As1 C21 107.59(11) . . ?
C11 As1 C41 107.57(11) . . ?
C31 As1 C41 110.09(11) . . ?
C21 As1 C41 112.31(11) . . ?
N3 Ni1 N1 173.70(9) . . ?
N3 Ni1 N4 82.64(10) . . ?
N1 Ni1 N4 95.51(9) . . ?
N3 Ni1 N2 99.58(9) . . ?
N1 Ni1 N2 82.69(9) . . ?
N4 Ni1 N2 175.44(9) . . ?
N1 O1 H1O1 102.0(18) . . ?
N4 O4 H1O1 101.5(16) . . ?
H1W1 O1W H2W1 102(3) . . ?
H1W2 O2W H2W2 106(6) . . ?
C2 N1 O1 118.1(2) . . ?
C2 N1 Ni1 116.91(18) . . ?
O1 N1 Ni1 124.67(17) . . ?
C3 N2 C4 116.0(2) . . ?
C3 N2 Ni1 114.04(17) . . ?
C4 N2 Ni1 129.70(17) . . ?
C6 N3 C5 117.6(2) . . ?
C6 N3 Ni1 115.79(17) . . ?
C5 N3 Ni1 126.21(18) . . ?
C7 N4 O4 118.8(2) . . ?
C7 N4 Ni1 117.15(19) . . ?
O4 N4 Ni1 123.91(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 124.9(2) . . ?
N1 C2 C3 112.1(2) . . ?
C1 C2 C3 122.9(2) . . ?
O2 C3 N2 128.0(2) . . ?
O2 C3 C2 118.8(2) . . ?
N2 C3 C2 113.2(2) . . ?
N2 C4 C9 112.4(2) . . ?
N2 C4 H17 109.9(17) . . ?
C9 C4 H17 109.3(17) . . ?
N2 C4 H27 111.6(17) . . ?
C9 C4 H27 110.8(17) . . ?
H17 C4 H27 102(2) . . ?
C4 C9 C10 114.7(2) . . ?
C4 C9 H16 108.0(17) . . ?
C10 C9 H16 108.6(17) . . ?
C4 C9 H19 108.7(18) . . ?
C10 C9 H19 111.6(18) . . ?
H16 C9 H19 105(2) . . ?
C5 C10 C9 112.6(2) . . ?
C5 C10 H14 106.6(15) . . ?
C9 C10 H14 109.5(16) . . ?
C5 C10 H24 112.6(15) . . ?
C9 C10 H24 108.3(15) . . ?
H14 C10 H24 107(2) . . ?
N3 C5 C10 112.3(2) . . ?
N3 C5 H4 106.9(14) . . ?
C10 C5 H4 111.5(14) . . ?
N3 C5 H22 108.5(17) . . ?
C10 C5 H22 113.4(17) . . ?
H4 C5 H22 104(2) . . ?
O3 C6 N3 127.7(3) . . ?
O3 C6 C7 120.6(2) . . ?
N3 C6 C7 111.6(2) . . ?
N4 C7 C8 125.2(3) . . ?
N4 C7 C6 112.3(2) . . ?
C8 C7 C6 122.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C21 C26 120.7(3) . . ?
C22 C21 As1 119.6(2) . . ?
C26 C21 As1 119.7(2) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H9 120.0(18) . . ?
C25 C24 H9 119.9(18) . . ?
C46 C41 C42 121.5(3) . . ?
C46 C41 As1 119.5(2) . . ?
C42 C41 As1 119.1(2) . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H31 120.5(18) . . ?
C44 C45 H31 119.2(18) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H21 121.1(19) . . ?
C12 C13 H21 118.8(19) . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 H18 119.3(19) . . ?
C41 C46 H18 121.6(19) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H5 120.6(17) . . ?
C23 C22 H5 120.1(17) . . ?
C36 C31 C32 120.5(2) . . ?
C36 C31 As1 119.21(19) . . ?
C32 C31 As1 120.3(2) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H20 122.5(17) . . ?
C43 C44 H20 116.9(16) . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H23 118.2(19) . . ?
C31 C36 H23 122.1(19) . . ?
C12 C11 C16 121.4(3) . . ?
C12 C11 As1 117.7(2) . . ?
C16 C11 As1 120.6(2) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H25 120.9(19) . . ?
C42 C43 H25 118.8(19) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H15 120.4(16) . . ?
C13 C12 H15 120.4(17) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 H3 119.8(18) . . ?
C11 C16 H3 121.6(18) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H10 122.3(16) . . ?
C31 C32 H10 118.6(16) . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H2 119.4(18) . . ?
C21 C26 H2 121.1(18) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H33 116(2) . . ?
C34 C35 H33 124(2) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H39 122(2) . . ?
C24 C25 H39 118(2) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H6 120.0(19) . . ?
C34 C33 H6 119.7(19) . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 H30 119.1(16) . . ?
C41 C42 H30 122.5(17) . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H28 116(2) . . ?
C35 C34 H28 123(2) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H45 125.2(19) . . ?
C22 C23 H45 114.9(19) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H8 120.6(17) . . ?
C15 C14 H8 118.9(17) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H37 120(2) . . ?
C16 C15 H37 119(2) . . ?
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
As1 C11 1.907(3) . ?
As1 C31 1.907(3) . ?
As1 C21 1.915(3) . ?
As1 C41 1.920(3) . ?
Ni1 N3 1.878(2) . ?
Ni1 N1 1.879(2) . ?
Ni1 N4 1.881(2) . ?
Ni1 N2 1.909(2) . ?
O1 N1 1.352(3) . ?
O1 H1O1 1.16(4) . ?
O2 C3 1.273(3) . ?
O4 N4 1.363(3) . ?
O4 H1O1 1.27(4) . ?
O3 C6 1.248(3) . ?
O1W H1W1 0.98(5) . ?
O1W H2W1 0.84(4) . ?
O2W H1W2 0.78(4) . ?
O2W H2W2 0.73(5) . ?
O3W H1W3 0.61(3) . ?
O4W H1W4 0.86(3) . ?
N1 C2 1.285(3) . ?
N2 C3 1.320(3) . ?
N2 C4 1.484(3) . ?
N3 C6 1.331(3) . ?
N3 C5 1.463(3) . ?
N4 C7 1.283(3) . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.497(4) . ?
C4 C9 1.525(4) . ?
C4 H17 0.94(3) . ?
C4 H27 1.00(3) . ?
C9 C10 1.527(4) . ?
C9 H16 0.95(3) . ?
C9 H19 1.00(3) . ?
C10 C5 1.524(4) . ?
C10 H14 0.99(3) . ?
C10 H24 1.04(3) . ?
C5 H4 0.99(2) . ?
C5 H22 0.94(3) . ?
C6 C7 1.504(4) . ?
C7 C8 1.488(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 C22 1.390(4) . ?
C21 C26 1.394(4) . ?
C24 C23 1.389(4) . ?
C24 C25 1.391(4) . ?
C24 H9 0.92(3) . ?
C41 C46 1.387(4) . ?
C41 C42 1.400(4) . ?
C45 C46 1.383(4) . ?
C45 C44 1.386(4) . ?
C45 H31 0.97(3) . ?
C13 C14 1.378(4) . ?
C13 C12 1.396(4) . ?
C13 H21 1.00(3) . ?
C46 H18 0.95(3) . ?
C22 C23 1.394(4) . ?
C22 H5 0.94(3) . ?
C31 C36 1.401(4) . ?
C31 C32 1.401(4) . ?
C44 C43 1.389(4) . ?
C44 H20 0.94(3) . ?
C36 C35 1.385(4) . ?
C36 H23 0.90(3) . ?
C11 C12 1.385(4) . ?
C11 C16 1.395(4) . ?
C43 C42 1.389(4) . ?
C43 H25 0.95(3) . ?
C12 H15 1.00(3) . ?
C16 C15 1.392(4) . ?
C16 H3 0.93(3) . ?
C32 C33 1.382(4) . ?
C32 H10 0.95(3) . ?
C26 C25 1.374(4) . ?
C26 H2 0.93(3) . ?
C35 C34 1.386(4) . ?
C35 H33 0.98(4) . ?
C25 H39 0.95(3) . ?
C33 C34 1.385(4) . ?
C33 H6 0.98(3) . ?
C42 H30 0.99(3) . ?
C34 H28 1.01(4) . ?
C23 H45 0.97(3) . ?
C14 C15 1.386(5) . ?
C14 H8 0.98(3) . ?
C15 H37 0.92(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 O4 1.16(4) 1.27(4) 2.412(3) 169(3) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ni1 N1 C2 101.7(9) . . . . ?
N4 Ni1 N1 C2 174.33(19) . . . . ?
N2 Ni1 N1 C2 -9.89(19) . . . . ?
N3 Ni1 N1 O1 -71.4(9) . . . . ?
N4 Ni1 N1 O1 1.3(2) . . . . ?
N2 Ni1 N1 O1 177.0(2) . . . . ?
N3 Ni1 N2 C3 -166.81(17) . . . . ?
N1 Ni1 N2 C3 7.25(18) . . . . ?
N4 Ni1 N2 C3 74.3(12) . . . . ?
N3 Ni1 N2 C4 19.0(2) . . . . ?
N1 Ni1 N2 C4 -166.9(2) . . . . ?
N4 Ni1 N2 C4 -99.9(12) . . . . ?
N1 Ni1 N3 C6 78.5(9) . . . . ?
N4 Ni1 N3 C6 5.20(19) . . . . ?
N2 Ni1 N3 C6 -170.77(19) . . . . ?
N1 Ni1 N3 C5 -94.5(9) . . . . ?
N4 Ni1 N3 C5 -167.8(2) . . . . ?
N2 Ni1 N3 C5 16.2(2) . . . . ?
N3 Ni1 N4 C7 -7.0(2) . . . . ?
N1 Ni1 N4 C7 179.0(2) . . . . ?
N2 Ni1 N4 C7 112.4(12) . . . . ?
N3 Ni1 N4 O4 177.7(2) . . . . ?
N1 Ni1 N4 O4 3.8(2) . . . . ?
N2 Ni1 N4 O4 -62.8(12) . . . . ?
O1 N1 C2 C1 2.2(4) . . . . ?
Ni1 N1 C2 C1 -171.3(2) . . . . ?
O1 N1 C2 C3 -176.46(19) . . . . ?
Ni1 N1 C2 C3 10.0(3) . . . . ?
C4 N2 C3 O2 -7.9(4) . . . . ?
Ni1 N2 C3 O2 177.1(2) . . . . ?
C4 N2 C3 C2 171.1(2) . . . . ?
Ni1 N2 C3 C2 -3.9(3) . . . . ?
N1 C2 C3 O2 175.3(2) . . . . ?
C1 C2 C3 O2 -3.4(4) . . . . ?
N1 C2 C3 N2 -3.8(3) . . . . ?
C1 C2 C3 N2 177.6(2) . . . . ?
C3 N2 C4 C9 -145.1(2) . . . . ?
Ni1 N2 C4 C9 29.0(3) . . . . ?
N2 C4 C9 C10 -91.7(3) . . . . ?
C4 C9 C10 C5 43.0(3) . . . . ?
C6 N3 C5 C10 104.5(3) . . . . ?
Ni1 N3 C5 C10 -82.6(3) . . . . ?
C9 C10 C5 N3 55.6(3) . . . . ?
C5 N3 C6 O3 -5.1(4) . . . . ?
Ni1 N3 C6 O3 -178.8(2) . . . . ?
C5 N3 C6 C7 170.8(2) . . . . ?
Ni1 N3 C6 C7 -2.8(3) . . . . ?
O4 N4 C7 C8 -0.5(4) . . . . ?
Ni1 N4 C7 C8 -175.9(2) . . . . ?
O4 N4 C7 C6 -177.4(2) . . . . ?
Ni1 N4 C7 C6 7.1(3) . . . . ?
O3 C6 C7 N4 173.5(2) . . . . ?
N3 C6 C7 N4 -2.7(3) . . . . ?
O3 C6 C7 C8 -3.5(4) . . . . ?
N3 C6 C7 C8 -179.8(2) . . . . ?
C11 As1 C21 C22 70.4(2) . . . . ?
C31 As1 C21 C22 -171.7(2) . . . . ?
C41 As1 C21 C22 -50.4(2) . . . . ?
C11 As1 C21 C26 -111.5(2) . . . . ?
C31 As1 C21 C26 6.4(3) . . . . ?
C41 As1 C21 C26 127.7(2) . . . . ?
C11 As1 C41 C46 123.4(2) . . . . ?
C31 As1 C41 C46 6.3(2) . . . . ?
C21 As1 C41 C46 -113.6(2) . . . . ?
C11 As1 C41 C42 -55.5(2) . . . . ?
C31 As1 C41 C42 -172.6(2) . . . . ?
C21 As1 C41 C42 67.5(2) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C42 C41 C46 C45 -1.4(4) . . . . ?
As1 C41 C46 C45 179.7(2) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
As1 C21 C22 C23 176.8(2) . . . . ?
C11 As1 C31 C36 -2.1(2) . . . . ?
C21 As1 C31 C36 -122.4(2) . . . . ?
C41 As1 C31 C36 114.9(2) . . . . ?
C11 As1 C31 C32 177.7(2) . . . . ?
C21 As1 C31 C32 57.4(2) . . . . ?
C41 As1 C31 C32 -65.3(2) . . . . ?
C46 C45 C44 C43 1.1(4) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
As1 C31 C36 C35 -179.6(2) . . . . ?
C31 As1 C11 C12 80.1(2) . . . . ?
C21 As1 C11 C12 -162.1(2) . . . . ?
C41 As1 C11 C12 -38.6(2) . . . . ?
C31 As1 C11 C16 -93.7(2) . . . . ?
C21 As1 C11 C16 24.1(3) . . . . ?
C41 As1 C11 C16 147.6(2) . . . . ?
C45 C44 C43 C42 -0.7(4) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
As1 C11 C12 C13 -172.6(2) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
As1 C11 C16 C15 172.5(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
As1 C31 C32 C33 179.9(2) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
As1 C21 C26 C25 -177.6(2) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C44 C43 C42 C41 -0.7(4) . . . . ?
C46 C41 C42 C43 1.8(4) . . . . ?
As1 C41 C42 C43 -179.3(2) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C36 C35 C34 C33 -0.2(5) . . . . ?
C25 C24 C23 C22 -0.4(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C11 C16 C15 C14 0.1(4) . . . . ?
