#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013511.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_7013511
loop_
_publ_author_name
'Gan, Xin-min'
'Duesler, Eileen N.'
'Parveen, Sahrah'
'Paine, Robert T.'
_publ_section_title
;
 Synthesis of trifunctional ligands containing thiophosphoryl, pyridine
 and pyridine N-oxide donor groups
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4704
_journal_paper_doi               10.1039/b309336k
_journal_year                    2003
_chemical_formula_sum            'C31 H27 N3 Ni O6 P2 S2'
_chemical_formula_weight         722.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.431(2)
_cell_length_b                   18.055(3)
_cell_length_c                   22.931(4)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.32
_cell_measurement_theta_min      2.20
_cell_volume                     6388.7(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.84732
_exptl_absorpt_correction_T_min  0.79345
_exptl_absorpt_correction_type   'gaussian face-indexed'
_exptl_crystal_colour            apple-green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment
;
all hydrogen atoms allowed to vary in position with
fixed isotropic U=1.25U[equiv] of parent atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3412
_reflns_number_total             5623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309336k.txt
_cod_data_source_block           rtp018a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbca
_cod_database_code               7013511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.18561(3) 0.04910(3) 0.63899(2) 0.03344(16) Uani 1 1 d . . .
S1 S 0.20031(7) 0.13906(6) 0.72021(5) 0.0420(3) Uani 1 1 d . . .
S2 S 0.23714(8) 0.14409(8) 0.57434(5) 0.0508(4) Uani 1 1 d . . .
P1 P 0.10117(7) 0.11142(6) 0.77048(4) 0.0312(3) Uani 1 1 d . . .
P2 P 0.13705(8) 0.16155(7) 0.52204(5) 0.0364(3) Uani 1 1 d . . .
N1 N 0.0502(2) 0.06339(16) 0.63327(13) 0.0295(8) Uani 1 1 d . . .
N2 N 0.2946(3) -0.0307(2) 0.69275(15) 0.0454(10) Uani 1 1 d . . .
N3 N 0.1531(3) -0.0906(3) 0.57485(16) 0.0503(11) Uani 1 1 d . . .
O1 O 0.2131(2) -0.04004(16) 0.69865(13) 0.0471(8) Uani 1 1 d . . .
O2 O 0.31695(19) 0.02135(17) 0.65857(13) 0.0468(8) Uani 1 1 d . . .
O3 O 0.3477(2) -0.0680(2) 0.71794(15) 0.0749(11) Uani 1 1 d . . .
O4 O 0.1981(2) -0.03191(18) 0.57625(13) 0.0541(9) Uani 1 1 d . . .
O5 O 0.0804(3) -0.0911(2) 0.5934(2) 0.0920(14) Uani 1 1 d . . .
O6 O 0.1810(3) -0.1458(2) 0.55061(17) 0.0981(15) Uani 1 1 d . . .
C1 C 0.0002(3) 0.0586(2) 0.68133(17) 0.0318(10) Uani 1 1 d . . .
C2 C -0.0867(3) 0.0756(2) 0.68113(18) 0.0422(12) Uani 1 1 d . . .
H2 H -0.1190 0.0719 0.7153 0.053 Uiso 1 1 calc R . .
C3 C -0.1254(3) 0.0978(3) 0.6303(2) 0.0499(13) Uani 1 1 d . . .
H3 H -0.1838 0.1106 0.6295 0.062 Uiso 1 1 calc R . .
C4 C -0.0764(3) 0.1009(2) 0.5808(2) 0.0457(12) Uani 1 1 d . . .
H4 H -0.1018 0.1147 0.5456 0.057 Uiso 1 1 calc R . .
C5 C 0.0111(3) 0.0835(2) 0.58274(17) 0.0334(10) Uani 1 1 d . . .
C6 C 0.0412(3) 0.0349(2) 0.73769(16) 0.0336(10) Uani 1 1 d . . .
H6A H 0.0802 -0.0062 0.7305 0.042 Uiso 1 1 calc R . .
H6B H -0.0034 0.0182 0.7644 0.042 Uiso 1 1 calc R . .
C7 C 0.0618(3) 0.0848(2) 0.52655(17) 0.0384(11) Uani 1 1 d . . .
H7A H 0.0216 0.0878 0.4941 0.048 Uiso 1 1 calc R . .
H7B H 0.0937 0.0388 0.5229 0.048 Uiso 1 1 calc R . .
C8 C 0.1325(3) 0.0807(2) 0.84242(17) 0.0309(10) Uani 1 1 d . . .
C9 C 0.1622(3) 0.0088(2) 0.84922(18) 0.0404(12) Uani 1 1 d . . .
H9 H 0.1633 -0.0234 0.8176 0.051 Uiso 1 1 calc R . .
C10 C 0.1905(3) -0.0148(3) 0.90360(19) 0.0504(13) Uani 1 1 d . . .
H10 H 0.2100 -0.0631 0.9085 0.063 Uiso 1 1 calc R . .
C11 C 0.1897(3) 0.0334(3) 0.95055(18) 0.0500(13) Uani 1 1 d . . .
H11 H 0.2076 0.0172 0.9871 0.063 Uiso 1 1 calc R . .
C12 C 0.1626(3) 0.1048(3) 0.94311(18) 0.0447(12) Uani 1 1 d . . .
H12 H 0.1637 0.1377 0.9743 0.056 Uiso 1 1 calc R . .
C13 C 0.1335(3) 0.1283(2) 0.88922(17) 0.0392(11) Uani 1 1 d . . .
H13 H 0.1144 0.1768 0.8845 0.049 Uiso 1 1 calc R . .
C14 C 0.0238(3) 0.1855(2) 0.77878(17) 0.0341(10) Uani 1 1 d . . .
C15 C 0.0271(3) 0.2448(3) 0.74152(19) 0.0521(13) Uani 1 1 d . . .
H15 H 0.0703 0.2473 0.7134 0.065 Uiso 1 1 calc R . .
C16 C -0.0336(4) 0.3008(3) 0.7456(2) 0.0662(16) Uani 1 1 d . . .
H16 H -0.0315 0.3405 0.7199 0.083 Uiso 1 1 calc R . .
C17 C -0.0973(3) 0.2980(3) 0.7876(2) 0.0610(15) Uani 1 1 d . . .
H17 H -0.1373 0.3363 0.7910 0.076 Uiso 1 1 calc R . .
C18 C -0.1010(3) 0.2384(3) 0.8241(2) 0.0582(14) Uani 1 1 d . . .
H18 H -0.1442 0.2360 0.8523 0.073 Uiso 1 1 calc R . .
C19 C -0.0413(3) 0.1815(3) 0.8197(2) 0.0491(12) Uani 1 1 d . . .
H19 H -0.0451 0.1407 0.8444 0.061 Uiso 1 1 calc R . .
C20 C 0.1713(3) 0.1702(2) 0.44721(17) 0.0362(11) Uani 1 1 d . . .
C21 C 0.2491(3) 0.2066(2) 0.43578(19) 0.0482(12) Uani 1 1 d . . .
H21 H 0.2821 0.2250 0.4665 0.060 Uiso 1 1 calc R . .
C22 C 0.2775(4) 0.2155(3) 0.3788(2) 0.0600(15) Uani 1 1 d . . .
H22 H 0.3291 0.2403 0.3711 0.075 Uiso 1 1 calc R . .
C23 C 0.2286(4) 0.1873(3) 0.3338(2) 0.0640(16) Uani 1 1 d . . .
H23 H 0.2477 0.1927 0.2955 0.080 Uiso 1 1 calc R . .
C24 C 0.1532(4) 0.1519(3) 0.3446(2) 0.0645(16) Uani 1 1 d . . .
H24 H 0.1207 0.1333 0.3137 0.081 Uiso 1 1 calc R . .
C25 C 0.1241(3) 0.1432(3) 0.40111(19) 0.0566(14) Uani 1 1 d . . .
H25 H 0.0720 0.1187 0.4080 0.071 Uiso 1 1 calc R . .
C26 C 0.0775(3) 0.2450(2) 0.53757(18) 0.0407(11) Uani 1 1 d . . .
C27 C 0.0075(3) 0.2644(3) 0.5028(2) 0.0548(13) Uani 1 1 d . . .
H27 H -0.0119 0.2323 0.4739 0.069 Uiso 1 1 calc R . .
C28 C -0.0332(4) 0.3318(3) 0.5114(3) 0.0724(17) Uani 1 1 d . . .
H28 H -0.0793 0.3454 0.4875 0.091 Uiso 1 1 calc R . .
C29 C -0.0067(4) 0.3784(3) 0.5543(3) 0.086(2) Uani 1 1 d . . .
H29 H -0.0346 0.4235 0.5597 0.108 Uiso 1 1 calc R . .
C30 C 0.0608(4) 0.3590(3) 0.5895(3) 0.0800(19) Uani 1 1 d . . .
H30 H 0.0781 0.3908 0.6192 0.100 Uiso 1 1 calc R . .
C31 C 0.1041(4) 0.2925(3) 0.5815(2) 0.0612(14) Uani 1 1 d . . .
H31 H 0.1506 0.2800 0.6054 0.077 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'
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
_geom_angle_publ_flag
O4 Ni N1 97.84(13) . . ?
O4 Ni O2 83.75(12) . . ?
N1 Ni O2 169.07(12) . . ?
O4 Ni O1 83.95(12) . . ?
N1 Ni O1 109.03(12) . . ?
O2 Ni O1 60.27(11) . . ?
O4 Ni S2 92.57(10) . . ?
N1 Ni S2 101.67(9) . . ?
O2 Ni S2 89.03(9) . . ?
O1 Ni S2 149.30(9) . . ?
O4 Ni S1 168.50(10) . . ?
N1 Ni S1 93.28(9) . . ?
O2 Ni S1 84.78(8) . . ?
O1 Ni S1 89.68(9) . . ?
S2 Ni S1 88.03(5) . . ?
P1 S1 Ni 101.62(6) . . ?
P2 S2 Ni 103.25(6) . . ?
C14 P1 C8 107.98(18) . . ?
C14 P1 C6 105.63(19) . . ?
C8 P1 C6 106.23(18) . . ?
C14 P1 S1 112.73(15) . . ?
C8 P1 S1 113.72(14) . . ?
C6 P1 S1 110.04(14) . . ?
C26 P2 C20 105.37(19) . . ?
C26 P2 C7 107.6(2) . . ?
C20 P2 C7 108.0(2) . . ?
C26 P2 S2 114.29(16) . . ?
C20 P2 S2 111.18(15) . . ?
C7 P2 S2 110.11(15) . . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Ni 120.5(3) . . ?
C5 N1 Ni 121.8(3) . . ?
O3 N2 O2 121.5(4) . . ?
O3 N2 O1 123.0(4) . . ?
O2 N2 O1 115.5(4) . . ?
O5 N3 O6 119.0(5) . . ?
O5 N3 O4 120.7(5) . . ?
O6 N3 O4 120.1(5) . . ?
N2 O1 Ni 91.6(2) . . ?
N2 O2 Ni 92.6(2) . . ?
N3 O4 Ni 124.0(3) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 C6 118.8(4) . . ?
C2 C1 C6 118.5(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C7 120.2(4) . . ?
C4 C5 C7 118.3(4) . . ?
C1 C6 P1 110.6(3) . . ?
C1 C6 H6A 109.5 . . ?
P1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5 C7 P2 113.2(3) . . ?
C5 C7 H7A 108.9 . . ?
P2 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
P2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C13 C8 C9 119.6(4) . . ?
C13 C8 P1 121.6(3) . . ?
C9 C8 P1 118.6(3) . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 P1 119.3(3) . . ?
C19 C14 P1 121.1(3) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C25 C20 C21 118.7(4) . . ?
C25 C20 P2 123.1(4) . . ?
C21 C20 P2 118.2(3) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C31 C26 C27 119.6(5) . . ?
C31 C26 P2 120.7(4) . . ?
C27 C26 P2 119.6(4) . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 119.3(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
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
Ni O4 2.061(3) . ?
Ni N1 2.110(3) . ?
Ni O2 2.136(3) . ?
Ni O1 2.154(3) . ?
Ni S2 2.4024(13) . ?
Ni S1 2.4814(12) . ?
S1 P1 1.9795(15) . ?
S2 P2 1.9807(16) . ?
P1 C14 1.802(4) . ?
P1 C8 1.806(4) . ?
P1 C6 1.825(4) . ?
P2 C26 1.801(5) . ?
P2 C20 1.802(4) . ?
P2 C7 1.811(4) . ?
N1 C1 1.347(5) . ?
N1 C5 1.356(5) . ?
N2 O3 1.208(4) . ?
N2 O2 1.271(4) . ?
N2 O1 1.276(4) . ?
N3 O5 1.199(5) . ?
N3 O6 1.220(5) . ?
N3 O4 1.268(5) . ?
C1 C2 1.377(5) . ?
C1 C6 1.501(5) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C7 1.507(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.375(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 C19 1.377(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.374(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.386(6) . ?
C26 C27 1.388(6) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
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
C17 H17 O1 0.93 2.53 3.442(6) 165.9 3_556
C24 H24 O3 0.93 2.54 3.275(6) 136.2 2_554
C25 H25 O5 0.93 2.41 3.295(6) 160.2 5_556
C4 H4 O6 0.93 2.58 3.512(6) 175.8 5_556
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
O4 Ni S1 P1 -121.8(5) . . . . ?
N1 Ni S1 P1 43.44(10) . . . . ?
O2 Ni S1 P1 -125.77(10) . . . . ?
O1 Ni S1 P1 -65.60(10) . . . . ?
S2 Ni S1 P1 145.02(6) . . . . ?
O4 Ni S2 P2 75.30(11) . . . . ?
N1 Ni S2 P2 -23.25(11) . . . . ?
O2 Ni S2 P2 159.00(10) . . . . ?
O1 Ni S2 P2 157.75(16) . . . . ?
S1 Ni S2 P2 -116.19(7) . . . . ?
Ni S1 P1 C14 -118.16(15) . . . . ?
Ni S1 P1 C8 118.50(15) . . . . ?
Ni S1 P1 C6 -0.53(15) . . . . ?
Ni S2 P2 C26 103.85(16) . . . . ?
Ni S2 P2 C20 -137.02(16) . . . . ?
Ni S2 P2 C7 -17.34(16) . . . . ?
O4 Ni N1 C1 126.7(3) . . . . ?
O2 Ni N1 C1 29.0(8) . . . . ?
O1 Ni N1 C1 40.4(3) . . . . ?
S2 Ni N1 C1 -139.0(3) . . . . ?
S1 Ni N1 C1 -50.4(3) . . . . ?
O4 Ni N1 C5 -58.8(3) . . . . ?
O2 Ni N1 C5 -156.5(6) . . . . ?
O1 Ni N1 C5 -145.1(3) . . . . ?
S2 Ni N1 C5 35.5(3) . . . . ?
S1 Ni N1 C5 124.1(3) . . . . ?
O3 N2 O1 Ni 180.0(4) . . . . ?
O2 N2 O1 Ni 0.4(3) . . . . ?
O4 Ni O1 N2 86.0(2) . . . . ?
N1 Ni O1 N2 -177.8(2) . . . . ?
O2 Ni O1 N2 -0.3(2) . . . . ?
S2 Ni O1 N2 1.2(3) . . . . ?
S1 Ni O1 N2 -84.4(2) . . . . ?
O3 N2 O2 Ni -180.0(4) . . . . ?
O1 N2 O2 Ni -0.4(4) . . . . ?
O4 Ni O2 N2 -86.3(2) . . . . ?
N1 Ni O2 N2 12.7(7) . . . . ?
O1 Ni O2 N2 0.3(2) . . . . ?
S2 Ni O2 N2 -179.0(2) . . . . ?
S1 Ni O2 N2 92.9(2) . . . . ?
O5 N3 O4 Ni 30.3(6) . . . . ?
O6 N3 O4 Ni -155.2(3) . . . . ?
N1 Ni O4 N3 -50.8(4) . . . . ?
O2 Ni O4 N3 118.3(4) . . . . ?
O1 Ni O4 N3 57.6(3) . . . . ?
S2 Ni O4 N3 -153.0(3) . . . . ?
S1 Ni O4 N3 114.3(5) . . . . ?
C5 N1 C1 C2 -2.2(6) . . . . ?
Ni N1 C1 C2 172.5(3) . . . . ?
C5 N1 C1 C6 178.7(3) . . . . ?
Ni N1 C1 C6 -6.5(5) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
C6 C1 C2 C3 179.6(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
Ni N1 C5 C4 -172.6(3) . . . . ?
C1 N1 C5 C7 -175.7(3) . . . . ?
Ni N1 C5 C7 9.6(5) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C3 C4 C5 C7 177.6(4) . . . . ?
N1 C1 C6 P1 77.9(4) . . . . ?
C2 C1 C6 P1 -101.2(4) . . . . ?
C14 P1 C6 C1 56.7(3) . . . . ?
C8 P1 C6 C1 171.3(3) . . . . ?
S1 P1 C6 C1 -65.2(3) . . . . ?
N1 C5 C7 P2 -73.2(4) . . . . ?
C4 C5 C7 P2 109.0(4) . . . . ?
C26 P2 C7 C5 -52.0(4) . . . . ?
C20 P2 C7 C5 -165.3(3) . . . . ?
S2 P2 C7 C5 73.1(3) . . . . ?
C14 P1 C8 C13 -30.2(4) . . . . ?
C6 P1 C8 C13 -143.1(4) . . . . ?
S1 P1 C8 C13 95.7(4) . . . . ?
C14 P1 C8 C9 154.6(3) . . . . ?
C6 P1 C8 C9 41.7(4) . . . . ?
S1 P1 C8 C9 -79.5(4) . . . . ?
C13 C8 C9 C10 1.7(7) . . . . ?
P1 C8 C9 C10 177.0(4) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C10 C11 C12 C13 2.0(7) . . . . ?
C9 C8 C13 C12 -1.0(7) . . . . ?
P1 C8 C13 C12 -176.1(3) . . . . ?
C11 C12 C13 C8 -0.9(7) . . . . ?
C8 P1 C14 C15 141.4(4) . . . . ?
C6 P1 C14 C15 -105.3(4) . . . . ?
S1 P1 C14 C15 14.9(4) . . . . ?
C8 P1 C14 C19 -42.2(4) . . . . ?
C6 P1 C14 C19 71.1(4) . . . . ?
S1 P1 C14 C19 -168.7(3) . . . . ?
C19 C14 C15 C16 1.1(7) . . . . ?
P1 C14 C15 C16 177.5(4) . . . . ?
C14 C15 C16 C17 0.8(8) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C15 C14 C19 C18 -2.1(7) . . . . ?
P1 C14 C19 C18 -178.4(4) . . . . ?
C17 C18 C19 C14 1.2(7) . . . . ?
C26 P2 C20 C25 -92.4(4) . . . . ?
C7 P2 C20 C25 22.3(4) . . . . ?
S2 P2 C20 C25 143.2(4) . . . . ?
C26 P2 C20 C21 87.1(4) . . . . ?
C7 P2 C20 C21 -158.2(3) . . . . ?
S2 P2 C20 C21 -37.2(4) . . . . ?
C25 C20 C21 C22 0.5(7) . . . . ?
P2 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C21 C20 C25 C24 0.0(7) . . . . ?
P2 C20 C25 C24 179.5(4) . . . . ?
C23 C24 C25 C20 0.0(8) . . . . ?
C20 P2 C26 C31 -120.1(4) . . . . ?
C7 P2 C26 C31 124.8(4) . . . . ?
S2 P2 C26 C31 2.2(4) . . . . ?
C20 P2 C26 C27 55.8(4) . . . . ?
C7 P2 C26 C27 -59.3(4) . . . . ?
S2 P2 C26 C27 178.1(3) . . . . ?
C31 C26 C27 C28 1.8(7) . . . . ?
P2 C26 C27 C28 -174.1(4) . . . . ?
C26 C27 C28 C29 -1.5(8) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 1.0(10) . . . . ?
C27 C26 C31 C30 -0.7(7) . . . . ?
P2 C26 C31 C30 175.2(4) . . . . ?
C29 C30 C31 C26 -0.7(9) . . . . ?
