#------------------------------------------------------------------------------
#$Date: 2021-04-14 12:30:53 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561744.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_1561744
loop_
_publ_author_name
'Feng, Xun'
'Liu, Jing'
'Li, Jin'
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Ng, Seik-Weng'
'Qin, Guo-Zhan'
_publ_section_title
;
 Series of coordination polymers based on 4-(5-sulfo-quinolin-8-yloxy)
 phthalate and bipyridinyl coligands: Structure diversity and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              80
_journal_page_last               89
_journal_paper_doi               10.1016/j.jssc.2015.06.018
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety
'C64 H40 N8 Ni2 O16 S2, C10 H16 N2 Ni O4, 10.5(O)'
_chemical_formula_sum            'C74 H66 N10 Ni3 O30.5 S2'
_chemical_formula_weight         1823.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.28(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.291(15)
_cell_length_b                   11.235(12)
_cell_length_c                   24.984(18)
_cell_measurement_temperature    296(2)
_cell_volume                     3881(6)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2186
_diffrn_reflns_av_unetI/netI     0.2271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19573
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8058
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0865
_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)+(0.1020P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                3262
_reflns_number_total             7216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-80.CIF
_cod_data_source_block           ni
_cod_original_sg_symbol_Hall     '  p_2/c'
_cod_original_formula_sum        'C74 H66 N10 Ni3 O30.50 S2'
_cod_database_code               1561744
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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
Ni1 Ni 0.16722(6) 0.46969(10) 0.03615(4) 0.0261(3) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.21389(15) 0.2500 0.0317(4) Uani 1 2 d S . .
N1 N 0.5000 1.0290(11) 0.2500 0.037(3) Uani 1 2 d S . .
N2 N 0.5000 0.4037(10) 0.2500 0.033(3) Uani 1 2 d S . .
N3 N 0.2868(4) 0.4728(7) 0.0199(3) 0.0265(16) Uani 1 1 d . . .
N4 N 0.1696(4) 0.6582(7) 0.0351(3) 0.0294(16) Uani 1 1 d . . .
N5 N 0.1707(4) 1.2813(7) 0.0374(3) 0.0282(16) Uani 1 1 d . . .
N6 N 0.0418(6) 1.1348(9) 0.1806(4) 0.057(3) Uani 1 1 d . . .
O1 O 0.4944(4) 0.2159(6) 0.3316(2) 0.0452(17) Uani 1 1 d . . .
H1A H 0.4363 0.1953 0.3281 0.068 Uiso 1 1 d R . .
H1B H 0.5364 0.1654 0.3569 0.068 Uiso 1 1 d R . .
O2 O 0.3550(4) 0.2162(6) 0.2059(3) 0.0475(18) Uani 1 1 d . . .
H2A H 0.3284 0.1896 0.2279 0.071 Uiso 1 1 d R . .
H2B H 0.3355 0.2884 0.1957 0.071 Uiso 1 1 d R . .
O3 O 0.2532(3) 0.4641(5) 0.1250(2) 0.0287(14) Uani 1 1 d . . .
O4 O 0.2452(4) 0.4027(6) 0.2056(3) 0.0440(17) Uani 1 1 d . . .
O5 O 0.0572(3) 0.4604(5) 0.0591(2) 0.0264(13) Uani 1 1 d . . .
O6 O -0.0737(3) 0.5527(5) 0.0540(2) 0.0304(14) Uani 1 1 d . . .
O7 O 0.0652(4) 0.9068(7) 0.1890(3) 0.067(2) Uani 1 1 d . . .
O8 O -0.3888(5) 0.9951(8) 0.1032(4) 0.085(3) Uani 1 1 d . . .
O9 O -0.3299(5) 1.1766(9) 0.1522(3) 0.075(3) Uani 1 1 d . . .
O10 O -0.3448(6) 1.1520(10) 0.0546(3) 0.096(3) Uani 1 1 d . . .
O11 O 0.0000 0.576(3) 0.2500 0.145(14) Uani 0.50 2 d SP . .
O12 O 0.2383(5) 0.0719(8) 0.2335(3) 0.065(2) Uani 1 1 d . . .
O13 O 0.4125(6) 0.0676(13) 0.0737(4) 0.136(5) Uani 1 1 d . . .
O14 O 0.7194(10) 0.4350(12) 0.1794(4) 0.159(6) Uani 1 1 d . . .
O15 O 0.6489(10) 0.6799(12) 0.1340(5) 0.154(5) Uani 1 1 d . . .
O16 O 0.5501(12) 0.8142(16) 0.0231(6) 0.100(7) Uani 0.50 1 d P . .
O17 O 0.8512(14) 0.5901(18) 0.1470(9) 0.116(7) Uani 0.50 1 d P . .
S1 S -0.32749(17) 1.0950(3) 0.10834(12) 0.0574(9) Uani 1 1 d . . .
C1 C -0.0267(6) 0.9436(10) 0.1726(4) 0.046(3) Uani 1 1 d . . .
C2 C -0.1024(6) 0.8704(10) 0.1634(4) 0.045(3) Uani 1 1 d . . .
H2 H -0.0936 0.7886 0.1689 0.054 Uiso 1 1 calc R . .
C3 C -0.1948(6) 0.9223(11) 0.1451(4) 0.045(3) Uani 1 1 d . . .
H3 H -0.2473 0.8733 0.1389 0.054 Uiso 1 1 calc R . .
C4 C -0.2093(6) 1.0390(10) 0.1363(4) 0.040(2) Uani 1 1 d . . .
C5 C -0.1309(6) 1.1147(10) 0.1483(4) 0.043(2) Uani 1 1 d . . .
C6 C -0.0386(6) 1.0665(10) 0.1670(4) 0.040(2) Uani 1 1 d . . .
C7 C -0.1385(8) 1.2397(11) 0.1445(4) 0.060(3) Uani 1 1 d . . .
H7 H -0.1985 1.2768 0.1309 0.072 Uiso 1 1 calc R . .
C8 C -0.0546(8) 1.3061(12) 0.1616(5) 0.072(4) Uani 1 1 d . . .
H8 H -0.0579 1.3888 0.1613 0.086 Uiso 1 1 calc R . .
C9 C 0.0328(8) 1.2516(12) 0.1788(5) 0.067(3) Uani 1 1 d . . .
H9 H 0.0880 1.2983 0.1897 0.080 Uiso 1 1 calc R . .
C10 C 0.0917(6) 0.7946(10) 0.1802(4) 0.045(3) Uani 1 1 d . . .
C11 C 0.1836(7) 0.7628(11) 0.2209(4) 0.054(3) Uani 1 1 d . . .
H11 H 0.2195 0.8132 0.2522 0.065 Uiso 1 1 calc R . .
C12 C 0.2204(6) 0.6563(9) 0.2143(4) 0.042(3) Uani 1 1 d . . .
H12 H 0.2805 0.6322 0.2427 0.051 Uiso 1 1 calc R . .
C13 C 0.1704(5) 0.5830(9) 0.1663(3) 0.031(2) Uani 1 1 d . . .
C14 C 0.0772(5) 0.6162(9) 0.1270(3) 0.033(2) Uani 1 1 d . . .
C15 C 0.0401(6) 0.7203(9) 0.1346(4) 0.039(2) Uani 1 1 d . . .
H15 H -0.0222 0.7418 0.1081 0.047 Uiso 1 1 calc R . .
C16 C 0.0157(5) 0.5357(9) 0.0757(3) 0.030(2) Uani 1 1 d . . .
C17 C 0.2261(5) 0.4721(9) 0.1639(4) 0.031(2) Uani 1 1 d . . .
C18 C 0.1016(6) 0.7201(8) -0.0053(4) 0.039(2) Uani 1 1 d . . .
H18 H 0.0498 0.6803 -0.0344 0.047 Uiso 1 1 calc R . .
C19 C 0.1035(7) 0.8413(10) -0.0065(4) 0.049(3) Uani 1 1 d . . .
H19 H 0.0568 0.8815 -0.0385 0.059 Uiso 1 1 calc R . .
C20 C 0.1727(5) 0.9052(8) 0.0383(4) 0.031(2) Uani 1 1 d . . .
C21 C 0.2421(7) 0.8383(9) 0.0816(4) 0.048(3) Uani 1 1 d . . .
H21 H 0.2919 0.8756 0.1131 0.058 Uiso 1 1 calc R . .
C22 C 0.2380(6) 0.7178(9) 0.0784(4) 0.047(3) Uani 1 1 d . . .
H22 H 0.2861 0.6746 0.1083 0.056 Uiso 1 1 calc R . .
C23 C 0.1733(5) 1.0345(8) 0.0390(4) 0.029(2) Uani 1 1 d . . .
C24 C 0.1634(6) 1.0992(9) 0.0829(4) 0.037(2) Uani 1 1 d . . .
H24 H 0.1580 1.0607 0.1143 0.044 Uiso 1 1 calc R . .
C25 C 0.1616(6) 1.2216(9) 0.0798(4) 0.035(2) Uani 1 1 d . . .
H25 H 0.1536 1.2641 0.1093 0.041 Uiso 1 1 calc R . .
C26 C 0.1811(5) 1.2184(9) -0.0041(4) 0.031(2) Uani 1 1 d . . .
H26 H 0.1885 1.2593 -0.0343 0.038 Uiso 1 1 calc R . .
C27 C 0.1817(6) 1.0964(9) -0.0055(4) 0.039(2) Uani 1 1 d . . .
H27 H 0.1879 1.0565 -0.0363 0.047 Uiso 1 1 calc R . .
C28 C 0.3664(6) 0.4173(10) 0.0527(4) 0.052(3) Uani 1 1 d . . .
H28 H 0.3653 0.3676 0.0822 0.062 Uiso 1 1 calc R . .
C29 C 0.4506(6) 0.4258(11) 0.0474(4) 0.057(3) Uani 1 1 d . . .
H29 H 0.5052 0.3853 0.0735 0.068 Uiso 1 1 calc R . .
C30 C 0.4545(5) 0.4948(9) 0.0034(4) 0.035(2) Uani 1 1 d . . .
C31 C 0.3727(6) 0.5514(11) -0.0314(4) 0.055(3) Uani 1 1 d . . .
H31 H 0.3713 0.5994 -0.0620 0.066 Uiso 1 1 calc R . .
C32 C 0.2923(6) 0.5393(11) -0.0223(4) 0.057(3) Uani 1 1 d . . .
H32 H 0.2372 0.5804 -0.0473 0.068 Uiso 1 1 calc R . .
C33 C 0.4571(6) 0.9660(10) 0.2774(4) 0.045(2) Uani 1 1 d . . .
H33 H 0.4272 1.0072 0.2973 0.054 Uiso 1 1 calc R . .
C34 C 0.4546(7) 0.8444(10) 0.2779(4) 0.045(3) Uani 1 1 d . . .
H34 H 0.4223 0.8054 0.2970 0.054 Uiso 1 1 calc R . .
C35 C 0.5000 0.7790(13) 0.2500 0.036(3) Uani 1 2 d S . .
C36 C 0.5000 0.6498(12) 0.2500 0.036(3) Uani 1 2 d SU . .
C37 C 0.5102(7) 0.5831(9) 0.2069(4) 0.045(3) Uani 1 1 d . . .
H37 H 0.5168 0.6216 0.1759 0.054 Uiso 1 1 calc R . .
C38 C 0.5111(7) 0.4639(10) 0.2086(4) 0.046(3) Uani 1 1 d . . .
H38 H 0.5199 0.4224 0.1790 0.055 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'
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'
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
_geom_angle_site_symmetry_3
N3 Ni1 N4 87.6(3) . .
N3 Ni1 N5 90.1(3) . 1_545
N3 Ni1 O3 90.1(2) . .
N3 Ni1 O6 92.6(2) . 3_565
N5 Ni1 N4 177.7(2) 1_545 .
O3 Ni1 N4 92.2(2) . .
O3 Ni1 N5 87.3(2) . 1_545
O3 Ni1 O6 171.0(2) . 3_565
O5 Ni1 N3 174.9(2) . .
O5 Ni1 N4 94.4(2) . .
O5 Ni1 N5 87.8(3) . 1_545
O5 Ni1 O3 85.2(2) . .
O5 Ni1 O6 91.7(2) . 3_565
O6 Ni1 N4 96.5(2) 3_565 .
O6 Ni1 N5 84.1(2) 3_565 1_545
N1 Ni2 N2 180.000(2) 1_545 .
O1 Ni2 N1 90.62(19) 2_655 1_545
O1 Ni2 N1 90.62(19) . 1_545
O1 Ni2 N2 89.38(19) . .
O1 Ni2 N2 89.38(19) 2_655 .
O1 Ni2 O1 178.8(4) 2_655 .
O2 Ni2 N1 90.7(2) . 1_545
O2 Ni2 N1 90.7(2) 2_655 1_545
O2 Ni2 N2 89.3(2) 2_655 .
O2 Ni2 N2 89.3(2) . .
O2 Ni2 O1 92.3(2) 2_655 2_655
O2 Ni2 O1 87.7(2) . 2_655
O2 Ni2 O1 87.7(2) 2_655 .
O2 Ni2 O1 92.3(2) . .
O2 Ni2 O2 178.5(4) 2_655 .
C33 N1 Ni2 122.0(7) 2_655 1_565
C33 N1 Ni2 122.0(7) . 1_565
C33 N1 C33 116.0(13) . 2_655
C38 N2 Ni2 121.2(7) 2_655 .
C38 N2 Ni2 121.2(7) . .
C38 N2 C38 117.6(13) . 2_655
C28 N3 Ni1 123.0(6) . .
C28 N3 C32 114.4(8) . .
C32 N3 Ni1 122.5(5) . .
C18 N4 Ni1 122.2(6) . .
C18 N4 C22 117.1(8) . .
C22 N4 Ni1 120.5(6) . .
C25 N5 Ni1 120.9(6) . 1_565
C25 N5 C26 116.8(8) . .
C26 N5 Ni1 122.3(6) . 1_565
C9 N6 C6 118.8(10) . .
Ni2 O1 H1A 111.1 . .
Ni2 O1 H1B 111.8 . .
H1A O1 H1B 107.1 . .
Ni2 O2 H2A 110.7 . .
Ni2 O2 H2B 109.5 . .
H2A O2 H2B 108.3 . .
C17 O3 Ni1 126.0(5) . .
C16 O5 Ni1 132.8(6) . .
C16 O6 Ni1 124.2(5) . 3_565
C1 O7 C10 125.0(8) . .
O8 S1 O9 109.8(6) . .
O8 S1 C4 106.1(5) . .
O9 S1 C4 106.4(4) . .
O10 S1 O8 114.9(6) . .
O10 S1 O9 112.4(7) . .
O10 S1 C4 106.6(5) . .
O7 C1 C2 124.6(10) . .
O7 C1 C6 114.1(9) . .
C2 C1 C6 121.3(9) . .
C1 C2 H2 121.1 . .
C1 C2 C3 117.9(10) . .
C3 C2 H2 121.1 . .
C2 C3 H3 118.9 . .
C4 C3 C2 122.2(10) . .
C4 C3 H3 118.9 . .
C3 C4 S1 119.3(8) . .
C3 C4 C5 119.8(9) . .
C5 C4 S1 120.8(8) . .
C4 C5 C7 123.7(9) . .
C6 C5 C4 119.4(10) . .
C6 C5 C7 116.9(10) . .
N6 C6 C1 117.9(9) . .
N6 C6 C5 122.8(10) . .
C1 C6 C5 119.3(9) . .
C5 C7 H7 120.7 . .
C8 C7 C5 118.5(10) . .
C8 C7 H7 120.7 . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.7(12) . .
C9 C8 H8 119.7 . .
N6 C9 C8 122.2(12) . .
N6 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
O7 C10 C11 113.3(8) . .
C15 C10 O7 126.4(8) . .
C15 C10 C11 120.1(10) . .
C10 C11 H11 120.7 . .
C12 C11 C10 118.7(9) . .
C12 C11 H11 120.7 . .
C11 C12 H12 119.2 . .
C11 C12 C13 121.6(8) . .
C13 C12 H12 119.2 . .
C12 C13 C14 118.2(9) . .
C12 C13 C17 114.1(7) . .
C14 C13 C17 127.7(8) . .
C13 C14 C16 120.9(9) . .
C15 C14 C13 119.8(8) . .
C15 C14 C16 119.3(7) . .
C10 C15 H15 119.2 . .
C14 C15 C10 121.5(8) . .
C14 C15 H15 119.2 . .
O5 C16 O6 125.8(8) . .
O5 C16 C14 118.0(7) . .
O6 C16 C14 116.2(8) . .
O3 C17 O4 126.4(9) . .
O3 C17 C13 118.7(8) . .
O4 C17 C13 114.7(8) . .
N4 C18 H18 118.8 . .
N4 C18 C19 122.4(8) . .
C19 C18 H18 118.8 . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.5(9) . .
C20 C19 H19 119.3 . .
C19 C20 C21 115.1(9) . .
C19 C20 C23 122.2(8) . .
C21 C20 C23 122.6(8) . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(8) . .
C22 C21 H21 120.0 . .
N4 C22 C21 123.6(8) . .
N4 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C24 C23 C20 122.4(9) . .
C27 C23 C20 120.1(9) . .
C27 C23 C24 117.4(9) . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.2(9) . .
C25 C24 H24 120.4 . .
N5 C25 C24 123.4(8) . .
N5 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
N5 C26 H26 118.0 . .
N5 C26 C27 124.0(9) . .
C27 C26 H26 118.0 . .
C23 C27 C26 119.0(9) . .
C23 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
N3 C28 H28 117.4 . .
N3 C28 C29 125.3(9) . .
C29 C28 H28 117.4 . .
C28 C29 H29 120.3 . .
C28 C29 C30 119.3(8) . .
C30 C29 H29 120.3 . .
C29 C30 C30 120.3(9) . 3_665
C31 C30 C29 116.1(8) . .
C31 C30 C30 123.5(10) . 3_665
C30 C31 H31 119.7 . .
C30 C31 C32 120.6(9) . .
C32 C31 H31 119.7 . .
N3 C32 C31 124.3(8) . .
N3 C32 H32 117.9 . .
C31 C32 H32 117.9 . .
N1 C33 H33 118.1 . .
N1 C33 C34 123.7(10) . .
C34 C33 H33 118.1 . .
C33 C34 H34 119.9 . .
C33 C34 C35 120.3(10) . .
C35 C34 H34 119.9 . .
C34 C35 C34 115.9(14) 2_655 .
C34 C35 C36 122.0(7) . .
C34 C35 C36 122.0(7) 2_655 .
C37 C36 C35 123.0(7) . .
C37 C36 C35 123.0(7) 2_655 .
C37 C36 C37 113.9(13) . 2_655
C36 C37 H37 119.2 . .
C38 C37 C36 121.6(10) . .
C38 C37 H37 119.2 . .
N2 C38 C37 122.6(10) . .
N2 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.036(7) .
Ni1 N4 2.119(8) .
Ni1 N5 2.117(8) 1_545
Ni1 O3 2.042(5) .
Ni1 O5 1.997(6) .
Ni1 O6 2.106(5) 3_565
Ni2 N1 2.078(12) 1_545
Ni2 N2 2.132(12) .
Ni2 O1 2.076(6) .
Ni2 O1 2.076(6) 2_655
Ni2 O2 2.011(5) 2_655
Ni2 O2 2.011(5) .
N1 Ni2 2.078(12) 1_565
N1 C33 1.336(11) 2_655
N1 C33 1.336(11) .
N2 C38 1.307(11) 2_655
N2 C38 1.307(11) .
N3 C28 1.300(10) .
N3 C32 1.323(11) .
N4 C18 1.298(10) .
N4 C22 1.321(10) .
N5 Ni1 2.117(8) 1_565
N5 C25 1.308(11) .
N5 C26 1.320(11) .
N6 C6 1.364(12) .
N6 C9 1.317(15) .
O1 H1A 0.8852 .
O1 H1B 0.8871 .
O2 H2A 0.8651 .
O2 H2B 0.8645 .
O3 C17 1.210(10) .
O4 C17 1.233(10) .
O5 C16 1.232(10) .
O6 Ni1 2.106(5) 3_565
O6 C16 1.251(9) .
O7 C1 1.351(10) .
O7 C10 1.371(12) .
O8 S1 1.433(9) .
O9 S1 1.441(8) .
O10 S1 1.407(8) .
S1 C4 1.752(9) .
C1 C2 1.356(13) .
C1 C6 1.392(14) .
C2 H2 0.9300 .
C2 C3 1.413(12) .
C3 H3 0.9300 .
C3 C4 1.333(14) .
C4 C5 1.394(13) .
C5 C6 1.393(12) .
C5 C7 1.409(15) .
C7 H7 0.9300 .
C7 C8 1.385(15) .
C8 H8 0.9300 .
C8 C9 1.362(15) .
C9 H9 0.9300 .
C10 C11 1.384(12) .
C10 C15 1.359(12) .
C11 H11 0.9300 .
C11 C12 1.362(13) .
C12 H12 0.9300 .
C12 C13 1.385(12) .
C13 C14 1.393(10) .
C13 C17 1.526(13) .
C14 C15 1.349(13) .
C14 C16 1.521(11) .
C15 H15 0.9300 .
C18 H18 0.9300 .
C18 C19 1.362(13) .
C19 H19 0.9300 .
C19 C20 1.369(12) .
C20 C21 1.371(12) .
C20 C23 1.453(12) .
C21 H21 0.9300 .
C21 C22 1.357(13) .
C22 H22 0.9300 .
C23 C24 1.376(12) .
C23 C27 1.363(12) .
C24 H24 0.9300 .
C24 C25 1.377(13) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C26 C27 1.371(13) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C28 C29 1.352(12) .
C29 H29 0.9300 .
C29 C30 1.368(13) .
C30 C30 1.477(15) 3_665
C30 C31 1.340(12) .
C31 H31 0.9300 .
C31 C32 1.348(12) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C33 C34 1.366(14) .
C34 H34 0.9300 .
C34 C35 1.386(12) .
C35 C34 1.386(12) 2_655
C35 C36 1.452(18) .
C36 C37 1.374(12) 2_655
C36 C37 1.374(12) .
C37 H37 0.9300 .
C37 C38 1.339(14) .
C38 H38 0.9300 .
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
Ni1 N3 C28 C29 -173.1(9) . . . .
Ni1 N3 C32 C31 174.4(9) . . . .
Ni1 N4 C18 C19 -179.2(8) . . . .
Ni1 N4 C22 C21 -177.7(9) . . . .
Ni1 N5 C25 C24 -179.9(6) 1_565 . . .
Ni1 N5 C26 C27 -178.6(6) 1_565 . . .
Ni1 O3 C17 O4 127.9(7) . . . .
Ni1 O3 C17 C13 -58.0(10) . . . .
Ni1 O5 C16 O6 128.3(8) . . . .
Ni1 O5 C16 C14 -51.6(11) . . . .
Ni1 O6 C16 O5 -33.6(12) 3_565 . . .
Ni1 O6 C16 C14 146.3(6) 3_565 . . .
Ni2 N1 C33 C34 179.2(7) 1_565 . . .
Ni2 N2 C38 C37 179.2(8) . . . .
N1 Ni2 N2 C38 -14(100) 1_545 . . 2_655
N1 Ni2 N2 C38 166(100) 1_545 . . .
N1 C33 C34 C35 1.5(14) . . . .
N3 Ni1 N4 C18 114.2(7) . . . .
N3 Ni1 N4 C22 -70.4(7) . . . .
N3 Ni1 O3 C17 172.4(8) . . . .
N3 Ni1 O5 C16 104(3) . . . .
N3 C28 C29 C30 -2.2(19) . . . .
N4 Ni1 N3 C28 126.1(8) . . . .
N4 Ni1 N3 C32 -48.4(8) . . . .
N4 Ni1 O3 C17 84.8(8) . . . .
N4 Ni1 O5 C16 -10.0(7) . . . .
N4 C18 C19 C20 -6.5(17) . . . .
N5 Ni1 N3 C28 -53.3(8) 1_545 . . .
N5 Ni1 N3 C32 132.1(8) 1_545 . . .
N5 Ni1 N4 C18 128(6) 1_545 . . .
N5 Ni1 N4 C22 -57(7) 1_545 . . .
N5 Ni1 O3 C17 -97.5(8) 1_545 . . .
N5 Ni1 O5 C16 169.3(7) 1_545 . . .
N5 C26 C27 C23 -1.5(13) . . . .
O1 Ni2 N2 C38 174.3(5) . . . .
O1 Ni2 N2 C38 174.3(5) 2_655 . . 2_655
O1 Ni2 N2 C38 -5.7(5) 2_655 . . .
O1 Ni2 N2 C38 -5.7(5) . . . 2_655
O2 Ni2 N2 C38 86.6(5) . . . 2_655
O2 Ni2 N2 C38 86.6(5) 2_655 . . .
O2 Ni2 N2 C38 -93.4(5) . . . .
O2 Ni2 N2 C38 -93.4(5) 2_655 . . 2_655
O3 Ni1 N3 C28 33.9(8) . . . .
O3 Ni1 N3 C32 -140.6(8) . . . .
O3 Ni1 N4 C18 -155.8(7) . . . .
O3 Ni1 N4 C22 19.6(7) . . . .
O3 Ni1 O5 C16 81.8(7) . . . .
O5 Ni1 N3 C28 12(3) . . . .
O5 Ni1 N3 C32 -162(3) . . . .
O5 Ni1 N4 C18 -70.4(7) . . . .
O5 Ni1 N4 C22 105.0(7) . . . .
O5 Ni1 O3 C17 -9.5(8) . . . .
O6 Ni1 N3 C28 -137.5(8) 3_565 . . .
O6 Ni1 N3 C32 48.0(8) 3_565 . . .
O6 Ni1 N4 C18 21.9(8) 3_565 . . .
O6 Ni1 N4 C22 -162.7(7) 3_565 . . .
O6 Ni1 O3 C17 -80.0(16) 3_565 . . .
O6 Ni1 O5 C16 -106.7(7) 3_565 . . .
O7 C1 C2 C3 -178.6(9) . . . .
O7 C1 C6 N6 -2.5(13) . . . .
O7 C1 C6 C5 177.8(8) . . . .
O7 C10 C11 C12 -175.8(10) . . . .
O7 C10 C15 C14 173.4(10) . . . .
O8 S1 C4 C3 3.2(9) . . . .
O8 S1 C4 C5 -178.1(8) . . . .
O9 S1 C4 C3 120.1(8) . . . .
O9 S1 C4 C5 -61.2(9) . . . .
O10 S1 C4 C3 -119.7(9) . . . .
O10 S1 C4 C5 58.9(9) . . . .
S1 C4 C5 C6 -176.0(7) . . . .
S1 C4 C5 C7 6.2(14) . . . .
C1 O7 C10 C11 -153.5(10) . . . .
C1 O7 C10 C15 31.2(17) . . . .
C1 C2 C3 C4 0.6(14) . . . .
C2 C1 C6 N6 176.0(9) . . . .
C2 C1 C6 C5 -3.6(15) . . . .
C2 C3 C4 S1 175.3(7) . . . .
C2 C3 C4 C5 -3.4(14) . . . .
C3 C4 C5 C6 2.6(14) . . . .
C3 C4 C5 C7 -175.2(9) . . . .
C4 C5 C6 N6 -178.8(9) . . . .
C4 C5 C6 C1 0.8(14) . . . .
C4 C5 C7 C8 175.4(10) . . . .
C5 C7 C8 C9 3.2(17) . . . .
C6 N6 C9 C8 -2.8(17) . . . .
C6 C1 C2 C3 2.9(14) . . . .
C6 C5 C7 C8 -2.4(15) . . . .
C7 C5 C6 N6 -0.8(14) . . . .
C7 C5 C6 C1 178.8(9) . . . .
C7 C8 C9 N6 -0.5(19) . . . .
C9 N6 C6 C1 -176.1(10) . . . .
C9 N6 C6 C5 3.5(15) . . . .
C10 O7 C1 C2 22.7(16) . . . .
C10 O7 C1 C6 -158.7(9) . . . .
C10 C11 C12 C13 3.7(17) . . . .
C11 C10 C15 C14 -1.6(16) . . . .
C11 C12 C13 C14 -5.3(15) . . . .
C11 C12 C13 C17 175.5(10) . . . .
C12 C13 C14 C15 3.4(14) . . . .
C12 C13 C14 C16 -175.8(8) . . . .
C12 C13 C17 O3 -111.4(9) . . . .
C12 C13 C17 O4 63.4(11) . . . .
C13 C14 C15 C10 0.0(15) . . . .
C13 C14 C16 O5 -21.1(13) . . . .
C13 C14 C16 O6 159.1(8) . . . .
C14 C13 C17 O3 69.5(12) . . . .
C14 C13 C17 O4 -115.7(10) . . . .
C15 C10 C11 C12 -0.2(17) . . . .
C15 C14 C16 O5 159.7(9) . . . .
C15 C14 C16 O6 -20.2(13) . . . .
C16 C14 C15 C10 179.2(9) . . . .
C17 C13 C14 C15 -177.5(9) . . . .
C17 C13 C14 C16 3.3(14) . . . .
C18 N4 C22 C21 -2.0(16) . . . .
C18 C19 C20 C21 4.0(15) . . . .
C18 C19 C20 C23 -177.2(10) . . . .
C19 C20 C21 C22 -0.9(15) . . . .
C19 C20 C23 C24 117.8(10) . . . .
C19 C20 C23 C27 -60.8(13) . . . .
C20 C21 C22 N4 -0.1(18) . . . .
C20 C23 C24 C25 -178.0(8) . . . .
C20 C23 C27 C26 179.3(7) . . . .
C21 C20 C23 C24 -63.5(13) . . . .
C21 C20 C23 C27 117.9(10) . . . .
C22 N4 C18 C19 5.3(15) . . . .
C23 C20 C21 C22 -179.7(10) . . . .
C23 C24 C25 N5 -1.3(14) . . . .
C24 C23 C27 C26 0.7(12) . . . .
C25 N5 C26 C27 0.8(12) . . . .
C26 N5 C25 C24 0.6(12) . . . .
C27 C23 C24 C25 0.6(12) . . . .
C28 N3 C32 C31 -0.6(17) . . . .
C28 C29 C30 C30 -179.8(12) . . . 3_665
C28 C29 C30 C31 1.1(17) . . . .
C29 C30 C31 C32 0.1(17) . . . .
C30 C30 C31 C32 -179.0(12) 3_665 . . .
C30 C31 C32 N3 0(2) . . . .
C32 N3 C28 C29 1.8(17) . . . .
C33 N1 C33 C34 -0.8(7) 2_655 . . .
C33 C34 C35 C34 -0.7(7) . . . 2_655
C33 C34 C35 C36 179.3(7) . . . .
C34 C35 C36 C37 -25.3(7) . . . 2_655
C34 C35 C36 C37 154.7(7) 2_655 . . 2_655
C34 C35 C36 C37 154.7(7) . . . .
C34 C35 C36 C37 -25.3(7) 2_655 . . .
C35 C36 C37 C38 179.2(7) . . . .
C36 C37 C38 N2 1.7(15) . . . .
C37 C36 C37 C38 -0.8(7) 2_655 . . .
C38 N2 C38 C37 -0.8(8) 2_655 . . .
