#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:12:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179884 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/80/7018018.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_7018018
loop_
_publ_author_name
'Babashkina, Maria G.'
'Safin, Damir A.'
'Robeyns, Koen'
'Garcia, Yann'
_publ_section_title
;
 Complexation properties of the crown ether-containing
 N-thiophosphorylated thiourea towards Ni(II).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1451
_journal_page_last               1453
_journal_paper_doi               10.1039/c1dt11958c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C42 H68 N4 Ni O14 P2 S4, 2(H2 O)'
_chemical_formula_sum            'C42 H72 N4 Ni O16 P2 S4'
_chemical_formula_weight         1137.93
_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            4
_cell_length_a                   23.4963(6)
_cell_length_b                   8.2208(3)
_cell_length_c                   29.2604(8)
_cell_measurement_reflns_used    13318
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.2455
_cell_measurement_theta_min      1.6364
_cell_volume                     5651.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.2°'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35470
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+5.1185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                4279
_reflns_number_total             5101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11958c.txt
_cod_data_source_block           safinNiL2
_cod_database_code               7018018
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
O51 O 0.91766(9) 0.8557(3) 0.34273(7) 0.0507(6) Uani 1 1 d . . .
Ni1 Ni 1.0000 1.0000 0.0000 0.02772(14) Uani 1 2 d S . .
S2 S 0.90617(3) 1.01691(11) 0.00673(2) 0.0446(2) Uani 1 1 d . . .
P3 P 0.89008(3) 0.91946(8) 0.06776(2) 0.02964(17) Uani 1 1 d . A .
N4 N 0.92116(10) 0.9985(3) 0.11045(7) 0.0344(5) Uani 1 1 d . . .
C5 C 0.97040(11) 1.0742(3) 0.11199(8) 0.0276(5) Uani 1 1 d . . .
S6 S 1.02244(3) 1.08574(9) 0.06933(2) 0.03625(18) Uani 1 1 d . . .
O7 O 0.89558(10) 0.7308(3) 0.06813(9) 0.0571(6) Uani 1 1 d D . .
C8 C 0.9347(7) 0.6386(16) 0.0951(6) 0.085(6) Uani 0.398(17) 1 d PDU A 1
H8 H 0.9539 0.7106 0.1169 0.102 Uiso 0.398(17) 1 calc PR A 1
C9 C 0.8971(10) 0.526(3) 0.1199(7) 0.148(8) Uani 0.398(17) 1 d PDU A 1
H9A H 0.8870 0.4371 0.1003 0.222 Uiso 0.398(17) 1 calc PR A 1
H9B H 0.8633 0.5826 0.1293 0.222 Uiso 0.398(17) 1 calc PR A 1
H9C H 0.9166 0.4852 0.1464 0.222 Uiso 0.398(17) 1 calc PR A 1
C10 C 0.9772(8) 0.561(3) 0.0653(9) 0.148(8) Uani 0.398(17) 1 d PDU A 1
H10A H 0.9597 0.4735 0.0488 0.222 Uiso 0.398(17) 1 calc PR A 1
H10B H 1.0079 0.5198 0.0835 0.222 Uiso 0.398(17) 1 calc PR A 1
H10C H 0.9916 0.6400 0.0440 0.222 Uiso 0.398(17) 1 calc PR A 1
C8B C 0.9447(4) 0.6423(8) 0.0825(3) 0.058(3) Uani 0.602(17) 1 d PDU A 2
H8B H 0.9766 0.7190 0.0830 0.070 Uiso 0.602(17) 1 calc PR A 2
C9B C 0.9390(7) 0.5761(13) 0.1290(3) 0.125(5) Uani 0.602(17) 1 d PDU A 2
H9D H 0.9082 0.6299 0.1444 0.188 Uiso 0.602(17) 1 calc PR A 2
H9E H 0.9737 0.5935 0.1455 0.188 Uiso 0.602(17) 1 calc PR A 2
H9F H 0.9312 0.4616 0.1273 0.188 Uiso 0.602(17) 1 calc PR A 2
C10B C 0.9569(7) 0.5218(14) 0.0467(3) 0.145(5) Uani 0.602(17) 1 d PDU A 2
H10D H 0.9234 0.4578 0.0410 0.218 Uiso 0.602(17) 1 calc PR A 2
H10E H 0.9873 0.4521 0.0565 0.218 Uiso 0.602(17) 1 calc PR A 2
H10F H 0.9679 0.5769 0.0191 0.218 Uiso 0.602(17) 1 calc PR A 2
O11 O 0.82420(8) 0.9320(2) 0.07655(7) 0.0380(5) Uani 1 1 d . . .
C12 C 0.79548(14) 1.0898(4) 0.07785(11) 0.0495(8) Uani 1 1 d . A .
H12 H 0.8235 1.1758 0.0722 0.059 Uiso 1 1 calc R . .
C13 C 0.7526(2) 1.0903(6) 0.04030(16) 0.0983(17) Uani 1 1 d . . .
H13A H 0.7713 1.0708 0.0116 0.147 Uiso 1 1 calc R A .
H13B H 0.7338 1.1940 0.0394 0.147 Uiso 1 1 calc R . .
H13C H 0.7250 1.0064 0.0457 0.147 Uiso 1 1 calc R . .
C14 C 0.7712(2) 1.1115(6) 0.12465(14) 0.0932(16) Uani 1 1 d . . .
H14A H 0.7473 1.0204 0.1319 0.140 Uiso 1 1 calc R A .
H14B H 0.7491 1.2097 0.1256 0.140 Uiso 1 1 calc R . .
H14C H 0.8016 1.1183 0.1465 0.140 Uiso 1 1 calc R . .
N15 N 0.98632(9) 1.1489(3) 0.15106(7) 0.0301(5) Uani 1 1 d . . .
H15 H 1.0194 1.1935 0.1506 0.036 Uiso 1 1 calc R . .
C16 C 0.95581(11) 1.1639(3) 0.19289(8) 0.0301(6) Uani 1 1 d . . .
C17 C 0.91148(12) 1.0599(3) 0.20553(9) 0.0332(6) Uani 1 1 d . . .
H17 H 0.9004 0.9765 0.1860 0.040 Uiso 1 1 calc R . .
C18 C 0.88391(11) 1.0801(3) 0.24704(9) 0.0322(6) Uani 1 1 d . . .
C19 C 0.90059(12) 1.2045(3) 0.27677(9) 0.0345(6) Uani 1 1 d . . .
C20 C 0.94467(13) 1.3053(4) 0.26396(10) 0.0443(8) Uani 1 1 d . . .
H20 H 0.9562 1.3880 0.2836 0.053 Uiso 1 1 calc R . .
C21 C 0.97231(13) 1.2858(4) 0.22222(10) 0.0411(7) Uani 1 1 d . . .
H21 H 1.0019 1.3552 0.2142 0.049 Uiso 1 1 calc R . .
O22 O 0.83975(9) 0.9842(2) 0.26135(6) 0.0428(5) Uani 1 1 d . . .
C23 C 0.83268(16) 0.8307(4) 0.23939(11) 0.0549(9) Uani 1 1 d . . .
H23A H 0.8688 0.7742 0.2375 0.066 Uiso 1 1 calc R . .
H23B H 0.8180 0.8455 0.2087 0.066 Uiso 1 1 calc R . .
C24 C 0.79103(16) 0.7342(4) 0.26792(12) 0.0592(10) Uani 1 1 d . . .
H24A H 0.7564 0.7962 0.2724 0.071 Uiso 1 1 calc R . .
H24B H 0.7813 0.6334 0.2525 0.071 Uiso 1 1 calc R . .
O25 O 0.81659(10) 0.7006(3) 0.31019(8) 0.0583(6) Uani 1 1 d . . .
C26 C 0.77993(16) 0.6274(4) 0.34304(12) 0.0605(10) Uani 1 1 d . . .
H26A H 0.7752 0.5127 0.3363 0.073 Uiso 1 1 calc R . .
H26B H 0.7428 0.6787 0.3421 0.073 Uiso 1 1 calc R . .
C27 C 0.80589(17) 0.6482(4) 0.38930(13) 0.0611(10) Uani 1 1 d . . .
H27A H 0.7862 0.5802 0.4113 0.073 Uiso 1 1 calc R . .
H27B H 0.8455 0.6153 0.3885 0.073 Uiso 1 1 calc R . .
O28 O 0.80186(10) 0.8133(3) 0.40265(8) 0.0578(6) Uani 1 1 d . . .
C29 C 0.83758(17) 0.8520(5) 0.44000(11) 0.0616(10) Uani 1 1 d . . .
H29A H 0.8749 0.8045 0.4354 0.074 Uiso 1 1 calc R . .
H29B H 0.8217 0.8080 0.4680 0.074 Uiso 1 1 calc R . .
C30 C 0.84247(17) 1.0324(5) 0.44362(11) 0.0579(9) Uani 1 1 d . . .
H30A H 0.8049 1.0814 0.4435 0.069 Uiso 1 1 calc R . .
H30B H 0.8613 1.0617 0.4720 0.069 Uiso 1 1 calc R . .
O31 O 0.87457(11) 1.0897(3) 0.40572(7) 0.0569(6) Uani 1 1 d . . .
C32 C 0.86819(14) 1.2573(4) 0.39692(10) 0.0470(8) Uani 1 1 d . . .
H32A H 0.8837 1.3201 0.4221 0.056 Uiso 1 1 calc R . .
H32B H 0.8282 1.2841 0.3938 0.056 Uiso 1 1 calc R . .
C33 C 0.89921(14) 1.2973(4) 0.35366(10) 0.0450(8) Uani 1 1 d . . .
H33A H 0.8990 1.4139 0.3485 0.054 Uiso 1 1 calc R . .
H33B H 0.9384 1.2613 0.3557 0.054 Uiso 1 1 calc R . .
O34 O 0.87112(9) 1.2162(3) 0.31717(6) 0.0434(5) Uani 1 1 d . . .
H51A H 0.9045 0.9252 0.3608 0.052 Uiso 1 1 d R . .
H51B H 0.8884 0.8137 0.3311 0.052 Uiso 1 1 d 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
H51A O51 H51B 103.6 . .
S6 Ni1 S6 179.999(13) . 5_775
S6 Ni1 S2 97.80(3) . .
S6 Ni1 S2 82.20(3) 5_775 .
S6 Ni1 S2 82.20(3) . 5_775
S6 Ni1 S2 97.80(3) 5_775 5_775
S2 Ni1 S2 180.0 . 5_775
P3 S2 Ni1 104.05(4) . .
O7 P3 O11 98.38(12) . .
O7 P3 N4 111.37(13) . .
O11 P3 N4 107.31(12) . .
O7 P3 S2 113.02(11) . .
O11 P3 S2 107.87(8) . .
N4 P3 S2 116.98(9) . .
C5 N4 P3 128.77(18) . .
N4 C5 N15 119.2(2) . .
N4 C5 S6 128.02(19) . .
N15 C5 S6 112.70(19) . .
C5 S6 Ni1 118.08(9) . .
C8B O7 P3 125.2(4) . .
C8 O7 P3 125.8(6) . .
O7 C8 C10 109.7(16) . .
O7 C8 C9 102.7(12) . .
C10 C8 C9 115.36(18) . .
O7 C8 H8 109.6 . .
C10 C8 H8 109.6 . .
C9 C8 H8 109.6 . .
O7 C8B C9B 112.8(7) . .
O7 C8B C10B 106.9(7) . .
C9B C8B C10B 115.30(17) . .
O7 C8B H8B 107.2 . .
C9B C8B H8B 107.2 . .
C10B C8B H8B 107.2 . .
C8B C9B H9D 109.5 . .
C8B C9B H9E 109.5 . .
H9D C9B H9E 109.5 . .
C8B C9B H9F 109.5 . .
H9D C9B H9F 109.5 . .
H9E C9B H9F 109.5 . .
C8B C10B H10D 109.5 . .
C8B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C8B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C12 O11 P3 121.10(19) . .
O11 C12 C13 107.2(3) . .
O11 C12 C14 107.8(3) . .
C13 C12 C14 114.6(4) . .
O11 C12 H12 109.0 . .
C13 C12 H12 109.0 . .
C14 C12 H12 109.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C5 N15 C16 128.9(2) . .
C5 N15 H15 115.6 . .
C16 N15 H15 115.6 . .
C21 C16 C17 119.4(2) . .
C21 C16 N15 117.2(2) . .
C17 C16 N15 123.3(2) . .
C18 C17 C16 120.4(2) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
O22 C18 C17 123.6(2) . .
O22 C18 C19 116.3(2) . .
C17 C18 C19 120.1(2) . .
O34 C19 C20 124.8(2) . .
O34 C19 C18 116.4(2) . .
C20 C19 C18 118.7(2) . .
C19 C20 C21 121.3(3) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C16 C21 C20 120.0(3) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C18 O22 C23 117.4(2) . .
O22 C23 C24 106.9(3) . .
O22 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
O22 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
O25 C24 C23 108.2(3) . .
O25 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
O25 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
C24 O25 C26 114.8(3) . .
O25 C26 C27 108.4(3) . .
O25 C26 H26A 110.0 . .
C27 C26 H26A 110.0 . .
O25 C26 H26B 110.0 . .
C27 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
O28 C27 C26 109.4(3) . .
O28 C27 H27A 109.8 . .
C26 C27 H27A 109.8 . .
O28 C27 H27B 109.8 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
C29 O28 C27 112.9(3) . .
O28 C29 C30 108.9(3) . .
O28 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
O28 C29 H29B 109.9 . .
C30 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
O31 C30 C29 108.3(3) . .
O31 C30 H30A 110.0 . .
C29 C30 H30A 110.0 . .
O31 C30 H30B 110.0 . .
C29 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
C32 O31 C30 114.2(2) . .
O31 C32 C33 108.5(2) . .
O31 C32 H32A 110.0 . .
C33 C32 H32A 110.0 . .
O31 C32 H32B 110.0 . .
C33 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
O34 C33 C32 107.8(2) . .
O34 C33 H33A 110.1 . .
C32 C33 H33A 110.1 . .
O34 C33 H33B 110.1 . .
C32 C33 H33B 110.1 . .
H33A C33 H33B 108.5 . .
C19 O34 C33 116.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O51 H51A 0.8386 .
O51 H51B 0.8409 .
Ni1 S6 2.2113(6) .
Ni1 S6 2.2113(6) 5_775
Ni1 S2 2.2179(7) .
Ni1 S2 2.2179(7) 5_775
S2 P3 1.9934(10) .
P3 O7 1.556(2) .
P3 O11 1.573(2) .
P3 N4 1.586(2) .
N4 C5 1.315(3) .
C5 N15 1.350(3) .
C5 S6 1.750(3) .
O7 C8B 1.428(6) .
O7 C8 1.430(13) .
C8 C10 1.4700(11) .
C8 C9 1.4701(11) .
C8 H8 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C8B C9B 1.4702(11) .
C8B C10B 1.4702(10) .
C8B H8B 0.9800 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
O11 C12 1.463(4) .
C12 C13 1.492(5) .
C12 C14 1.494(5) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N15 C16 1.424(3) .
N15 H15 0.8600 .
C16 C21 1.375(4) .
C16 C17 1.398(4) .
C17 C18 1.387(4) .
C17 H17 0.9300 .
C18 O22 1.369(3) .
C18 C19 1.399(4) .
C19 O34 1.373(3) .
C19 C20 1.378(4) .
C20 C21 1.393(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
O22 C23 1.426(4) .
C23 C24 1.511(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O25 1.403(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O25 C26 1.424(4) .
C26 C27 1.495(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O28 1.415(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
O28 C29 1.414(4) .
C29 C30 1.491(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O31 1.422(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
O31 C32 1.410(4) .
C32 C33 1.497(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O34 1.421(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
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
S6 Ni1 S2 P3 -44.85(4) .
S6 Ni1 S2 P3 135.15(4) 5_775
Ni1 S2 P3 O7 -74.45(10) .
Ni1 S2 P3 O11 177.88(8) .
Ni1 S2 P3 N4 56.89(11) .
O7 P3 N4 C5 103.6(3) .
O11 P3 N4 C5 -149.8(2) .
S2 P3 N4 C5 -28.5(3) .
P3 N4 C5 N15 172.6(2) .
P3 N4 C5 S6 -10.6(4) .
N4 C5 S6 Ni1 11.0(3) .
N15 C5 S6 Ni1 -171.93(15) .
S2 Ni1 S6 C5 20.60(10) .
S2 Ni1 S6 C5 -159.40(10) 5_775
O11 P3 O7 C8B -149.6(5) .
N4 P3 O7 C8B -37.2(5) .
S2 P3 O7 C8B 96.9(5) .
O11 P3 O7 C8 -127.8(9) .
N4 P3 O7 C8 -15.5(9) .
S2 P3 O7 C8 118.6(9) .
C8B O7 C8 C10 -18(2) .
P3 O7 C8 C10 -112.0(10) .
C8B O7 C8 C9 -141(3) .
P3 O7 C8 C9 124.9(10) .
C8 O7 C8B C9B 3(3) .
P3 O7 C8B C9B 101.1(7) .
C8 O7 C8B C10B 130(3) .
P3 O7 C8B C10B -131.2(6) .
O7 P3 O11 C12 -177.8(2) .
N4 P3 O11 C12 66.6(2) .
S2 P3 O11 C12 -60.3(2) .
P3 O11 C12 C13 118.7(3) .
P3 O11 C12 C14 -117.4(3) .
N4 C5 N15 C16 -2.3(4) .
S6 C5 N15 C16 -179.6(2) .
C5 N15 C16 C21 -160.0(3) .
C5 N15 C16 C17 21.4(4) .
C21 C16 C17 C18 0.6(4) .
N15 C16 C17 C18 179.3(3) .
C16 C17 C18 O22 179.1(3) .
C16 C17 C18 C19 -0.4(4) .
O22 C18 C19 O34 0.4(4) .
C17 C18 C19 O34 180.0(3) .
O22 C18 C19 C20 -179.7(3) .
C17 C18 C19 C20 -0.1(4) .
O34 C19 C20 C21 -179.7(3) .
C18 C19 C20 C21 0.4(5) .
C17 C16 C21 C20 -0.4(5) .
N15 C16 C21 C20 -179.1(3) .
C19 C20 C21 C16 -0.1(5) .
C17 C18 O22 C23 18.6(4) .
C19 C18 O22 C23 -161.8(3) .
C18 O22 C23 C24 167.2(3) .
O22 C23 C24 O25 -66.4(4) .
C23 C24 O25 C26 172.6(3) .
C24 O25 C26 C27 -161.9(3) .
O25 C26 C27 O28 71.5(4) .
C26 C27 O28 C29 -164.8(3) .
C27 O28 C29 C30 165.0(3) .
O28 C29 C30 O31 -69.4(4) .
C29 C30 O31 C32 161.7(3) .
C30 O31 C32 C33 -174.2(3) .
O31 C32 C33 O34 65.9(3) .
C20 C19 O34 C33 -22.2(4) .
C18 C19 O34 C33 157.7(3) .
C32 C33 O34 C19 -164.5(3) .
