#------------------------------------------------------------------------------
#$Date: 2017-04-05 13:04:23 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056014.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_7056014
loop_
_publ_author_name
'Kalaiarasi, G.'
'Jain, Ruchi'
'Puschman, H.'
'Poorna Chandrika, S.'
'Preethi, K.'
'Prabhakaran, R.'
_publ_section_title
;
 New binuclear Ni(ii) metallates containing ONS chelators: synthesis,
 characterisation, DNA binding, DNA cleavage, protein binding, antioxidant
 activity, antimicrobial and in vitro cytotoxicity
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2543
_journal_paper_doi               10.1039/C6NJ03516G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C44 H42 N6 Ni2 O4 P2 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 N8 Ni2 O6 P2 S2'
_chemical_formula_weight         1108.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-09-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.080(4)
_cell_angle_beta                 108.522(3)
_cell_angle_gamma                98.363(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5619(11)
_cell_length_b                   11.0171(12)
_cell_length_c                   11.3222(12)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.304
_cell_volume                     1228.9(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16394
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1338 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.7395.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       plate
_exptl_crystal_F_000             578
_exptl_crystal_recrystallization_method
'The material was recrystallised from DMF by slow evaporation'
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj03516g2.cif
_cod_data_source_block           rpn14de
_cod_depositor_comments
'Adding full bibliography for 7056013--7056014.cif.'
_cod_database_code               7056014
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3B \\sim N3-H3A
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C1S(H1S)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Series'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id NiPL14DE
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.09434(5) 0.66906(4) 0.78209(4) 0.01651(16) Uani 1 1 d .
S3 S -0.07606(9) 0.66143(8) 0.84388(9) 0.0199(2) Uani 1 1 d .
P2 P 0.04263(9) 0.47538(9) 0.70323(9) 0.0158(2) Uani 1 1 d .
O1 O 0.2402(3) 0.6666(2) 0.7261(2) 0.0208(6) Uani 1 1 d .
O2 O 0.4427(3) 0.5990(2) 0.6735(2) 0.0260(6) Uani 1 1 d .
N1 N 0.1518(3) 0.8318(3) 0.8619(3) 0.0171(7) Uani 1 1 d .
N2 N 0.0758(3) 0.8869(3) 0.9242(3) 0.0191(7) Uani 1 1 d .
N3 N -0.1113(3) 0.8452(3) 0.9853(3) 0.0254(8) Uani 1 1 d .
C1 C -0.0316(4) 0.8101(3) 0.9235(3) 0.0188(8) Uani 1 1 d .
C2 C 0.2647(4) 0.9024(3) 0.8674(3) 0.0198(8) Uani 1 1 d .
H2 H 0.2805 0.9846 0.9058 0.024 Uiso 1 1 calc R
C3 C 0.3666(4) 0.8672(3) 0.8210(3) 0.0192(8) Uani 1 1 d .
C4 C 0.4871(4) 0.9519(3) 0.8439(3) 0.0200(8) Uani 1 1 d .
H4 H 0.4957 1.0321 0.8839 0.024 Uiso 1 1 calc R
C5 C 0.5925(4) 0.9207(4) 0.8098(4) 0.0225(9) Uani 1 1 d .
H5 H 0.6728 0.9794 0.8254 0.027 Uiso 1 1 calc R
C6 C 0.5819(4) 0.8021(4) 0.7518(4) 0.0243(9) Uani 1 1 d .
H6 H 0.6557 0.7801 0.7297 0.029 Uiso 1 1 calc R
C7 C 0.4640(4) 0.7173(3) 0.7266(3) 0.0199(8) Uani 1 1 d .
C8 C 0.3511(4) 0.7490(3) 0.7565(3) 0.0185(8) Uani 1 1 d .
C10 C 0.0418(4) 0.4574(3) 0.5410(3) 0.0168(8) Uani 1 1 d .
H10A H 0.1362 0.4753 0.5403 0.020 Uiso 1 1 calc R
H10B H 0.0041 0.3707 0.5051 0.020 Uiso 1 1 calc R
C11 C -0.1120(4) 0.3807(3) 0.7057(3) 0.0157(7) Uani 1 1 d .
C12 C -0.1251(4) 0.3575(3) 0.8215(4) 0.0214(8) Uani 1 1 d .
H12 H -0.0537 0.3905 0.8964 0.026 Uiso 1 1 calc R
C13 C -0.2426(4) 0.2860(4) 0.8279(4) 0.0243(9) Uani 1 1 d .
H13 H -0.2504 0.2700 0.9071 0.029 Uiso 1 1 calc R
C14 C -0.3463(4) 0.2392(4) 0.7208(4) 0.0264(9) Uani 1 1 d .
H14 H -0.4265 0.1910 0.7256 0.032 Uiso 1 1 calc R
C15 C -0.3348(4) 0.2618(4) 0.6051(4) 0.0258(9) Uani 1 1 d .
H15 H -0.4074 0.2290 0.5308 0.031 Uiso 1 1 calc R
C16 C -0.2190(4) 0.3313(3) 0.5969(3) 0.0188(8) Uani 1 1 d .
H16 H -0.2118 0.3458 0.5171 0.023 Uiso 1 1 calc R
C21 C 0.1773(4) 0.3974(3) 0.7913(3) 0.0170(8) Uani 1 1 d .
C22 C 0.2572(4) 0.4455(4) 0.9127(4) 0.0240(9) Uani 1 1 d .
H22 H 0.2391 0.5179 0.9493 0.029 Uiso 1 1 calc R
C23 C 0.3623(4) 0.3898(4) 0.9810(4) 0.0275(9) Uani 1 1 d .
H23 H 0.4141 0.4224 1.0647 0.033 Uiso 1 1 calc R
C24 C 0.3917(4) 0.2872(4) 0.9275(4) 0.0305(10) Uani 1 1 d .
H24 H 0.4657 0.2503 0.9732 0.037 Uiso 1 1 calc R
C25 C 0.3145(4) 0.2384(4) 0.8086(4) 0.0325(10) Uani 1 1 d .
H25 H 0.3341 0.1665 0.7728 0.039 Uiso 1 1 calc R
C26 C 0.2070(4) 0.2930(4) 0.7388(4) 0.0253(9) Uani 1 1 d .
H26 H 0.1545 0.2587 0.6558 0.030 Uiso 1 1 calc R
C29 C 0.5586(4) 0.5559(4) 0.6590(4) 0.0357(11) Uani 1 1 d .
H29A H 0.5883 0.6014 0.5977 0.054 Uiso 1 1 calc GR
H29B H 0.5349 0.4677 0.6295 0.054 Uiso 1 1 calc GR
H29C H 0.6320 0.5692 0.7397 0.054 Uiso 1 1 calc GR
O1S O 0.0172(4) -0.1486(3) 0.5058(3) 0.0499(9) Uani 1 1 d .
N1S N 0.1774(4) -0.0222(4) 0.4530(4) 0.0431(10) Uani 1 1 d .
C1S C 0.1286(5) -0.0834(4) 0.5322(4) 0.0391(11) Uani 1 1 d .
H1S H 0.1857 -0.0756 0.6171 0.047 Uiso 1 1 calc R
C2S C 0.3071(5) 0.0544(6) 0.4956(5) 0.0635(17) Uani 1 1 d .
H2SA H 0.2962 0.1410 0.4914 0.095 Uiso 1 1 calc GR
H2SB H 0.3597 0.0335 0.4423 0.095 Uiso 1 1 calc GR
H2SC H 0.3548 0.0414 0.5823 0.095 Uiso 1 1 calc GR
C3S C 0.0950(5) -0.0255(6) 0.3222(5) 0.0607(16) Uani 1 1 d .
H3SA H 0.0137 -0.0886 0.3035 0.091 Uiso 1 1 calc GR
H3SB H 0.1475 -0.0454 0.2685 0.091 Uiso 1 1 calc GR
H3SC H 0.0683 0.0552 0.3066 0.091 Uiso 1 1 calc GR
H3A H -0.094(4) 0.921(3) 1.026(4) 0.029(12) Uiso 1 1 d .
H3B H -0.191(3) 0.798(4) 0.977(4) 0.040(13) Uiso 1 1 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'
N N 0.0061 0.0033 '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'
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'
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
S3 Ni1 P2 94.21(4) .
O1 Ni1 S3 176.90(8) .
O1 Ni1 P2 82.72(8) .
O1 Ni1 N1 95.68(12) .
N1 Ni1 S3 87.35(9) .
N1 Ni1 P2 174.77(10) .
C1 S3 Ni1 96.75(13) .
C10 P2 Ni1 112.07(12) .
C11 P2 Ni1 120.19(12) .
C11 P2 C10 106.30(16) .
C11 P2 C21 104.48(16) .
C21 P2 Ni1 107.38(12) .
C21 P2 C10 105.22(16) .
C8 O1 Ni1 127.1(2) .
C7 O2 C29 116.1(3) .
N2 N1 Ni1 121.7(2) .
C2 N1 Ni1 124.5(3) .
C2 N1 N2 113.7(3) .
C1 N2 N1 111.6(3) .
C1 N3 H3A 121(3) .
C1 N3 H3B 120(3) .
H3A N3 H3B 118(4) .
N2 C1 S3 122.4(3) .
N2 C1 N3 119.6(3) .
N3 C1 S3 118.0(3) .
N1 C2 H2 117.1 .
N1 C2 C3 125.9(3) .
C3 C2 H2 117.1 .
C4 C3 C2 118.3(3) .
C4 C3 C8 119.6(3) .
C8 C3 C2 122.1(3) .
C3 C4 H4 119.4 .
C5 C4 C3 121.2(4) .
C5 C4 H4 119.4 .
C4 C5 H5 120.0 .
C4 C5 C6 120.1(3) .
C6 C5 H5 120.0 .
C5 C6 H6 119.9 .
C7 C6 C5 120.1(3) .
C7 C6 H6 119.9 .
O2 C7 C6 125.5(3) .
O2 C7 C8 113.6(3) .
C6 C7 C8 120.9(3) .
O1 C8 C3 123.8(3) .
O1 C8 C7 118.3(3) .
C3 C8 C7 118.0(3) .
P2 C10 H10A 109.1 .
P2 C10 H10B 109.1 .
C10 C10 P2 112.4(3) 2_566
C10 C10 H10A 109.1 2_566
C10 C10 H10B 109.1 2_566
H10A C10 H10B 107.9 .
C12 C11 P2 118.4(3) .
C12 C11 C16 118.6(3) .
C16 C11 P2 123.0(3) .
C11 C12 H12 119.8 .
C13 C12 C11 120.4(4) .
C13 C12 H12 119.8 .
C12 C13 H13 119.9 .
C14 C13 C12 120.3(4) .
C14 C13 H13 119.9 .
C13 C14 H14 120.0 .
C13 C14 C15 120.0(4) .
C15 C14 H14 120.0 .
C14 C15 H15 119.7 .
C16 C15 C14 120.6(4) .
C16 C15 H15 119.7 .
C11 C16 H16 119.9 .
C15 C16 C11 120.2(3) .
C15 C16 H16 119.9 .
C22 C21 P2 119.8(3) .
C26 C21 P2 121.6(3) .
C26 C21 C22 118.5(4) .
C21 C22 H22 119.4 .
C23 C22 C21 121.2(4) .
C23 C22 H22 119.4 .
C22 C23 H23 120.1 .
C24 C23 C22 119.8(4) .
C24 C23 H23 120.1 .
C23 C24 H24 120.0 .
C25 C24 C23 120.0(4) .
C25 C24 H24 120.0 .
C24 C25 H25 119.6 .
C24 C25 C26 120.9(4) .
C26 C25 H25 119.6 .
C21 C26 C25 119.7(4) .
C21 C26 H26 120.2 .
C25 C26 H26 120.2 .
O2 C29 H29A 109.5 .
O2 C29 H29B 109.5 .
O2 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C1S N1S C2S 121.1(4) .
C1S N1S C3S 120.6(4) .
C2S N1S C3S 118.2(4) .
O1S C1S N1S 126.1(5) .
O1S C1S H1S 116.9 .
N1S C1S H1S 116.9 .
N1S C2S H2SA 109.5 .
N1S C2S H2SB 109.5 .
N1S C2S H2SC 109.5 .
H2SA C2S H2SB 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
N1S C3S H3SA 109.5 .
N1S C3S H3SB 109.5 .
N1S C3S H3SC 109.5 .
H3SA C3S H3SB 109.5 .
H3SA C3S H3SC 109.5 .
H3SB C3S H3SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S3 2.1209(10) .
Ni1 P2 2.1897(10) .
Ni1 O1 1.846(3) .
Ni1 N1 1.887(3) .
S3 C1 1.751(4) .
P2 C10 1.834(3) .
P2 C11 1.815(4) .
P2 C21 1.817(4) .
O1 C8 1.310(4) .
O2 C7 1.362(4) .
O2 C29 1.427(4) .
N1 N2 1.403(4) .
N1 C2 1.308(4) .
N2 C1 1.310(5) .
N3 C1 1.337(5) .
N3 H3A 0.90(3) .
N3 H3B 0.90(3) .
C2 H2 0.9500 .
C2 C3 1.429(5) .
C3 C4 1.406(5) .
C3 C8 1.420(5) .
C4 H4 0.9500 .
C4 C5 1.370(5) .
C5 H5 0.9500 .
C5 C6 1.403(5) .
C6 H6 0.9500 .
C6 C7 1.383(5) .
C7 C8 1.423(5) .
C10 C10 1.529(7) 2_566
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.394(5) .
C11 C16 1.399(5) .
C12 H12 0.9500 .
C12 C13 1.394(5) .
C13 H13 0.9500 .
C13 C14 1.364(5) .
C14 H14 0.9500 .
C14 C15 1.386(5) .
C15 H15 0.9500 .
C15 C16 1.378(5) .
C16 H16 0.9500 .
C21 C22 1.392(5) .
C21 C26 1.387(5) .
C22 H22 0.9500 .
C22 C23 1.383(5) .
C23 H23 0.9500 .
C23 C24 1.374(6) .
C24 H24 0.9500 .
C24 C25 1.364(6) .
C25 H25 0.9500 .
C25 C26 1.399(5) .
C26 H26 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O1S C1S 1.224(5) .
N1S C1S 1.335(6) .
N1S C2S 1.422(6) .
N1S C3S 1.455(6) .
C1S H1S 0.9500 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
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
N3 H3A N2 0.90(3) 2.12(3) 3.002(5) 165(4) 2_577
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_4
Ni1 S3 C1 N2 3.2(3) .
Ni1 S3 C1 N3 -176.9(3) .
Ni1 P2 C10 C10 -50.0(4) 2_566
Ni1 P2 C11 C12 -64.0(3) .
Ni1 P2 C11 C16 115.1(3) .
Ni1 P2 C21 C22 23.9(3) .
Ni1 P2 C21 C26 -153.4(3) .
Ni1 O1 C8 C3 -12.4(5) .
Ni1 O1 C8 C7 165.8(3) .
Ni1 N1 N2 C1 2.9(4) .
Ni1 N1 C2 C3 -3.7(5) .
S3 Ni1 N1 N2 -0.8(2) .
S3 Ni1 N1 C2 177.7(3) .
P2 Ni1 O1 C8 -165.4(3) .
P2 C11 C12 C13 179.5(3) .
P2 C11 C16 C15 -178.9(3) .
P2 C21 C22 C23 -178.5(3) .
P2 C21 C26 C25 177.8(3) .
O1 Ni1 N1 N2 179.8(2) .
O1 Ni1 N1 C2 -1.7(3) .
O2 C7 C8 O1 -2.9(5) .
O2 C7 C8 C3 175.3(3) .
N1 Ni1 O1 C8 9.6(3) .
N1 N2 C1 S3 -4.0(4) .
N1 N2 C1 N3 176.0(3) .
N1 C2 C3 C4 -174.8(3) .
N1 C2 C3 C8 3.1(6) .
N2 N1 C2 C3 174.9(3) .
C2 N1 N2 C1 -175.7(3) .
C2 C3 C4 C5 175.3(4) .
C2 C3 C8 O1 5.3(6) .
C2 C3 C8 C7 -172.9(3) .
C3 C4 C5 C6 -0.6(6) .
C4 C3 C8 O1 -176.7(3) .
C4 C3 C8 C7 5.1(5) .
C4 C5 C6 C7 1.3(6) .
C5 C6 C7 O2 -178.5(3) .
C5 C6 C7 C8 1.3(6) .
C6 C7 C8 O1 177.3(3) .
C6 C7 C8 C3 -4.4(5) .
C8 C3 C4 C5 -2.7(6) .
C10 P2 C11 C12 167.5(3) .
C10 P2 C11 C16 -13.4(4) .
C10 P2 C21 C22 143.4(3) .
C10 P2 C21 C26 -33.8(4) .
C11 P2 C10 C10 83.2(4) 2_566
C11 P2 C21 C22 -104.8(3) .
C11 P2 C21 C26 77.9(3) .
C11 C12 C13 C14 -0.6(6) .
C12 C11 C16 C15 0.3(5) .
C12 C13 C14 C15 0.4(6) .
C13 C14 C15 C16 0.1(6) .
C14 C15 C16 C11 -0.5(6) .
C16 C11 C12 C13 0.3(5) .
C21 P2 C10 C10 -166.4(3) 2_566
C21 P2 C11 C12 56.5(3) .
C21 P2 C11 C16 -124.4(3) .
C21 C22 C23 C24 1.9(6) .
C22 C21 C26 C25 0.5(6) .
C22 C23 C24 C25 -2.0(6) .
C23 C24 C25 C26 1.4(6) .
C24 C25 C26 C21 -0.6(6) .
C26 C21 C22 C23 -1.2(6) .
C29 O2 C7 C6 9.0(5) .
C29 O2 C7 C8 -170.8(3) .
C2S N1S C1S O1S 177.8(5) .
C3S N1S C1S O1S 2.2(8) .
