#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/94/2019488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019488
loop_
_publ_author_name
'Geng, Aijing'
'Zhang, Qingfu'
'Wang, Jiajia'
'Zhang, Haina'
'Sun, Dezhi'
_publ_section_title
;
 A new one-dimensional nickel metal--organic framework:
 catena-poly[[[diaquabis(4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ²N:N']
 monohydrate]
;
_journal_coeditor_code           SK3527
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               271
_journal_paper_doi               10.1107/S2053229614002277
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ni (C15 H11 N4 O2 S)2 (C10 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C40 H34 N10 Ni O6 S2, H2 O'
_chemical_formula_sum            'C40 H36 N10 Ni O7 S2'
_chemical_formula_weight         891.62
_chemical_name_systematic
'catena-Poly[[[diaquabis(4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ²N:N'] monohydrate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.0650(10)
_cell_angle_beta                 112.942(2)
_cell_angle_gamma                96.4710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6931(11)
_cell_length_b                   13.0160(12)
_cell_length_c                   14.3559(14)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.40
_cell_volume                     2073.6(3)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10523
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0524
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                4118
_reflns_number_total             7207
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sk3527sup1.cf
_cod_data_source_block           I
_cod_database_code               2019488
_cod_database_fobs_code          2019488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ni Ni1 1.0000 0.0000 0.0000 0.02966(19) Uani d S 1 2
Ni Ni2 0.5000 0.5000 -0.5000 0.0314(2) Uani d S 1 2
N N1 1.0035(3) 0.4626(3) 0.7871(3) 0.0452(9) Uani d . 1 1
N N2 0.9822(3) 0.5515(3) 0.8418(3) 0.0528(10) Uani d . 1 1
N N3 0.9048(3) 0.5845(3) 0.7734(3) 0.0550(10) Uani d . 1 1
N N4 0.8707(3) 0.5189(3) 0.6732(3) 0.0480(9) Uani d . 1 1
N N5 0.5812(3) 0.9532(3) 0.3546(3) 0.0449(9) Uani d . 1 1
N N6 0.5468(4) 1.0343(3) 0.4051(3) 0.0581(11) Uani d . 1 1
N N7 0.4586(3) 1.0527(3) 0.3331(3) 0.0594(11) Uani d . 1 1
N N8 0.4318(3) 0.9858(3) 0.2353(3) 0.0552(10) Uani d . 1 1
N N9 0.9118(3) 0.1025(2) -0.0867(2) 0.0314(8) Uani d . 1 1
N N10 0.5783(3) 0.4056(2) -0.4004(2) 0.0315(8) Uani d . 1 1
O O1 0.9540(2) 0.06388(19) 0.11728(18) 0.0349(6) Uani d . 1 1
O O2 0.7651(3) -0.0167(2) 0.0539(2) 0.0614(9) Uani d . 1 1
O O3 0.4732(2) 0.59216(19) -0.38011(18) 0.0369(7) Uani d . 1 1
O O4 0.3494(3) 0.4673(2) -0.3669(2) 0.0604(9) Uani d . 1 1
O O5 0.8487(2) -0.12178(19) -0.07653(19) 0.0414(7) Uani d . 1 1
H H5A 0.8035 -0.0992 -0.0497 0.050 Uiso d R 1 1
H H5B 0.8133 -0.1431 -0.1437 0.050 Uiso d R 1 1
O O6 0.3335(2) 0.39434(18) -0.55708(18) 0.0401(7) Uani d . 1 1
H H6A 0.3389 0.4027 -0.4946 0.048 Uiso d R 1 1
H H6B 0.2881 0.4310 -0.5887 0.048 Uiso d R 1 1
O O7 0.7261(3) 0.8207(2) 0.7035(2) 0.0705(10) Uani d . 1 1
H H7A 0.7165 0.7626 0.6573 0.085 Uiso d R 1 1
H H7B 0.6712 0.8543 0.6816 0.085 Uiso d R 1 1
S S1 0.93028(11) 0.33692(10) 0.58547(9) 0.0619(4) Uani d . 1 1
S S2 0.52089(11) 0.82483(9) 0.15464(9) 0.0560(3) Uani d . 1 1
C C1 0.8560(4) 0.0525(3) 0.1206(3) 0.0370(10) Uani d . 1 1
C C2 0.8477(3) 0.1306(3) 0.2111(3) 0.0337(9) Uani d . 1 1
C C3 0.9319(3) 0.2257(3) 0.2680(3) 0.0417(10) Uani d . 1 1
H H3 0.9948 0.2400 0.2515 0.050 Uiso calc R 1 1
C C4 0.9238(4) 0.2996(3) 0.3490(3) 0.0455(11) Uani d . 1 1
H H4 0.9809 0.3636 0.3860 0.055 Uiso calc R 1 1
C C5 0.8316(4) 0.2797(3) 0.3760(3) 0.0417(10) Uani d . 1 1
C C6 0.7483(4) 0.1847(3) 0.3197(3) 0.0450(11) Uani d . 1 1
H H6 0.6862 0.1697 0.3372 0.054 Uiso calc R 1 1
C C7 0.7552(4) 0.1113(3) 0.2377(3) 0.0436(11) Uani d . 1 1
H H7 0.6971 0.0481 0.1998 0.052 Uiso calc R 1 1
C C8 0.8266(4) 0.3598(3) 0.4671(3) 0.0510(12) Uani d . 1 1
H H8A 0.7481 0.3478 0.4635 0.061 Uiso calc R 1 1
H H8B 0.8485 0.4332 0.4661 0.061 Uiso calc R 1 1
C C9 0.9328(4) 0.4439(3) 0.6837(3) 0.0409(10) Uani d . 1 1
C C10 1.0840(4) 0.4056(4) 0.8408(3) 0.0491(11) Uani d . 1 1
C C11 1.1563(5) 0.3654(4) 0.7993(4) 0.0762(16) Uani d . 1 1
H H11 1.1567 0.3785 0.7384 0.091 Uiso calc R 1 1
C C12 1.2290(5) 0.3043(5) 0.8507(5) 0.104(2) Uani d . 1 1
H H12 1.2762 0.2734 0.8218 0.125 Uiso calc R 1 1
C C13 1.2327(5) 0.2886(5) 0.9418(5) 0.098(2) Uani d . 1 1
H H13 1.2829 0.2485 0.9757 0.118 Uiso calc R 1 1
C C14 1.1624(5) 0.3322(4) 0.9834(4) 0.0831(17) Uani d . 1 1
H H14 1.1649 0.3221 1.0462 0.100 Uiso calc R 1 1
C C15 1.0880(4) 0.3908(4) 0.9333(4) 0.0633(14) Uani d . 1 1
H H15 1.0402 0.4204 0.9621 0.076 Uiso calc R 1 1
C C16 0.4153(4) 0.5591(3) -0.3344(3) 0.0385(10) Uani d . 1 1
C C17 0.4270(4) 0.6364(3) -0.2346(3) 0.0376(10) Uani d . 1 1
C C18 0.5070(3) 0.7346(3) -0.1885(3) 0.0401(10) Uani d . 1 1
H H18 0.5577 0.7519 -0.2179 0.048 Uiso calc R 1 1
C C19 0.5126(4) 0.8077(3) -0.0989(3) 0.0454(11) Uani d . 1 1
H H19 0.5682 0.8728 -0.0678 0.054 Uiso calc R 1 1
C C20 0.4360(4) 0.7841(3) -0.0555(3) 0.0465(11) Uani d . 1 1
C C21 0.3566(4) 0.6861(4) -0.1017(3) 0.0616(14) Uani d . 1 1
H H21 0.3053 0.6689 -0.0729 0.074 Uiso calc R 1 1
C C22 0.3519(4) 0.6128(4) -0.1899(3) 0.0606(14) Uani d . 1 1
H H22 0.2976 0.5468 -0.2198 0.073 Uiso calc R 1 1
C C23 0.4392(4) 0.8648(3) 0.0392(3) 0.0554(12) Uani d . 1 1
H H23A 0.3601 0.8657 0.0319 0.066 Uiso calc R 1 1
H H23B 0.4770 0.9368 0.0456 0.066 Uiso calc R 1 1
C C24 0.5098(4) 0.9254(3) 0.2503(3) 0.0440(11) Uani d . 1 1
C C25 0.6863(4) 0.9209(4) 0.4107(3) 0.0477(11) Uani d . 1 1
C C26 0.6913(5) 0.8143(4) 0.3957(4) 0.0622(14) Uani d . 1 1
H H26 0.6248 0.7604 0.3494 0.075 Uiso calc R 1 1
C C27 0.7952(5) 0.7872(4) 0.4494(4) 0.0766(16) Uani d . 1 1
H H27 0.7994 0.7148 0.4380 0.092 Uiso calc R 1 1
C C28 0.8914(5) 0.8657(5) 0.5190(4) 0.0790(16) Uani d . 1 1
H H28 0.9615 0.8469 0.5549 0.095 Uiso calc R 1 1
C C29 0.8858(5) 0.9723(5) 0.5365(4) 0.0764(16) Uani d . 1 1
H H29 0.9514 1.0255 0.5861 0.092 Uiso calc R 1 1
C C30 0.7829(4) 1.0014(4) 0.4807(3) 0.0597(13) Uani d . 1 1
H H30 0.7795 1.0738 0.4904 0.072 Uiso calc R 1 1
C C31 0.8729(4) 0.0762(3) -0.1916(3) 0.0419(11) Uani d . 1 1
H H31 0.8913 0.0157 -0.2253 0.050 Uiso calc R 1 1
C C32 0.8076(4) 0.1331(3) -0.2523(3) 0.0444(11) Uani d . 1 1
H H32 0.7831 0.1105 -0.3252 0.053 Uiso calc R 1 1
C C33 0.7773(3) 0.2236(3) -0.2073(3) 0.0319(9) Uani d . 1 1
C C34 0.8193(3) 0.2523(3) -0.0987(3) 0.0383(10) Uani d . 1 1
H H34 0.8031 0.3131 -0.0633 0.046 Uiso calc R 1 1
C C35 0.8848(3) 0.1917(3) -0.0425(3) 0.0408(10) Uani d . 1 1
H H35 0.9122 0.2138 0.0308 0.049 Uiso calc R 1 1
C C36 0.7050(3) 0.2856(3) -0.2727(3) 0.0281(9) Uani d . 1 1
C C37 0.6358(3) 0.2410(3) -0.3803(3) 0.0386(10) Uani d . 1 1
H H37 0.6298 0.1686 -0.4124 0.046 Uiso calc R 1 1
C C38 0.5763(3) 0.3015(3) -0.4399(3) 0.0374(10) Uani d . 1 1
H H38 0.5317 0.2686 -0.5121 0.045 Uiso calc R 1 1
C C39 0.6405(3) 0.4470(3) -0.2962(3) 0.0388(10) Uani d . 1 1
H H39 0.6419 0.5185 -0.2654 0.047 Uiso calc R 1 1
C C40 0.7024(3) 0.3917(3) -0.2318(3) 0.0370(10) Uani d . 1 1
H H40 0.7433 0.4256 -0.1594 0.044 Uiso calc R 1 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 2_755 . 180.00(11) ?
O1 Ni1 O5 2_755 . 87.94(10) ?
O1 Ni1 O5 . . 92.06(10) yes
O1 Ni1 O5 2_755 2_755 92.06(10) ?
O1 Ni1 O5 . 2_755 87.94(10) yes
O5 Ni1 O5 . 2_755 180.00(17) ?
O1 Ni1 N9 2_755 . 90.50(10) ?
O1 Ni1 N9 . . 89.50(10) ?
O5 Ni1 N9 . . 90.43(10) ?
O5 Ni1 N9 2_755 . 89.57(10) ?
O1 Ni1 N9 2_755 2_755 89.50(10) ?
O1 Ni1 N9 . 2_755 90.50(10) ?
O5 Ni1 N9 . 2_755 89.57(10) ?
O5 Ni1 N9 2_755 2_755 90.43(10) ?
N9 Ni1 N9 . 2_755 180.0(2) yes
O3 Ni2 O3 2_664 . 180.0000(10) ?
O3 Ni2 N10 2_664 2_664 88.90(10) ?
O3 Ni2 N10 . 2_664 91.10(10) ?
O3 Ni2 N10 2_664 . 91.10(10) ?
O3 Ni2 N10 . . 88.90(10) ?
O3 Ni2 O6 2_664 . 89.45(10) ?
O3 Ni2 O6 . . 90.55(9) yes
N10 Ni2 O6 2_664 . 89.89(10) ?
N10 Ni2 O6 . . 90.11(10) ?
O3 Ni2 O6 2_664 2_664 90.55(9) ?
O3 Ni2 O6 . 2_664 89.45(10) yes
N10 Ni2 N10 . 2_664 180.00(10) yes
N10 Ni2 O6 2_664 2_664 90.11(10) ?
N10 Ni2 O6 . 2_664 89.89(10) ?
O6 Ni2 O6 . 2_664 180.0000(10) ?
C9 N1 N2 . . 107.3(4) ?
C9 N1 C10 . . 131.9(4) ?
N2 N1 C10 . . 120.7(3) ?
N3 N2 N1 . . 107.0(3) ?
N2 N3 N4 . . 111.1(3) ?
C9 N4 N3 . . 105.5(3) ?
C24 N5 N6 . . 107.9(4) ?
C24 N5 C25 . . 131.0(4) ?
N6 N5 C25 . . 120.5(3) ?
N7 N6 N5 . . 106.2(3) ?
N6 N7 N8 . . 111.7(3) ?
C24 N8 N7 . . 105.4(4) ?
C31 N9 C35 . . 115.5(3) ?
C31 N9 Ni1 . . 120.8(2) ?
C35 N9 Ni1 . . 123.6(2) ?
C39 N10 C38 . . 115.3(3) ?
C39 N10 Ni2 . . 122.9(2) ?
C38 N10 Ni2 . . 121.6(2) ?
C1 O1 Ni1 . . 130.8(2) ?
C16 O3 Ni2 . . 126.3(2) ?
Ni1 O5 H5A . . 104.0 ?
Ni1 O5 H5B . . 120.5 ?
H5A O5 H5B . . 111.0 ?
Ni2 O6 H6A . . 92.1 ?
Ni2 O6 H6B . . 101.1 ?
H6A O6 H6B . . 111.4 ?
H7A O7 H7B . . 112.1 ?
C9 S1 C8 . . 101.7(2) ?
C24 S2 C23 . . 99.1(2) ?
O2 C1 O1 . . 125.4(3) ?
O2 C1 C2 . . 118.0(4) ?
O1 C1 C2 . . 116.6(4) ?
C3 C2 C7 . . 118.3(3) ?
C3 C2 C1 . . 120.0(3) ?
C7 C2 C1 . . 121.6(4) ?
C4 C3 C2 . . 120.9(4) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 120.7(4) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 118.3(4) ?
C6 C5 C8 . . 121.8(4) ?
C4 C5 C8 . . 119.8(4) ?
C5 C6 C7 . . 121.1(4) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C6 C7 C2 . . 120.7(4) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C5 C8 S1 . . 105.5(3) ?
C5 C8 H8A . . 110.6 ?
S1 C8 H8A . . 110.6 ?
C5 C8 H8B . . 110.6 ?
S1 C8 H8B . . 110.6 ?
H8A C8 H8B . . 108.8 ?
N4 C9 N1 . . 109.1(4) ?
N4 C9 S1 . . 128.2(3) ?
N1 C9 S1 . . 122.8(3) ?
C11 C10 C15 . . 120.7(5) ?
C11 C10 N1 . . 119.6(4) ?
C15 C10 N1 . . 119.7(4) ?
C10 C11 C12 . . 118.0(5) ?
C10 C11 H11 . . 121.0 ?
C12 C11 H11 . . 121.0 ?
C13 C12 C11 . . 121.5(6) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 C14 . . 119.4(6) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 120.4(5) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C10 C15 C14 . . 119.9(5) ?
C10 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
O4 C16 O3 . . 124.6(4) ?
O4 C16 C17 . . 118.5(4) ?
O3 C16 C17 . . 116.8(4) ?
C18 C17 C22 . . 118.5(3) ?
C18 C17 C16 . . 121.5(4) ?
C22 C17 C16 . . 119.8(4) ?
C17 C18 C19 . . 120.7(4) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C20 C19 C18 . . 120.4(4) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C21 C20 C19 . . 118.5(4) ?
C21 C20 C23 . . 121.0(4) ?
C19 C20 C23 . . 120.4(4) ?
C20 C21 C22 . . 121.1(4) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C21 C22 C17 . . 120.6(4) ?
C21 C22 H22 . . 119.7 ?
C17 C22 H22 . . 119.7 ?
C20 C23 S2 . . 107.6(3) ?
C20 C23 H23A . . 110.2 ?
S2 C23 H23A . . 110.2 ?
C20 C23 H23B . . 110.2 ?
S2 C23 H23B . . 110.2 ?
H23A C23 H23B . . 108.5 ?
N8 C24 N5 . . 108.8(4) ?
N8 C24 S2 . . 126.9(3) ?
N5 C24 S2 . . 124.3(4) ?
C26 C25 C30 . . 120.9(5) ?
C26 C25 N5 . . 121.8(4) ?
C30 C25 N5 . . 117.3(4) ?
C25 C26 C27 . . 119.7(5) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.2(5) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.3(6) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C28 C29 C30 . . 120.4(5) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C25 C30 C29 . . 118.5(5) ?
C25 C30 H30 . . 120.7 ?
C29 C30 H30 . . 120.7 ?
N9 C31 C32 . . 123.6(4) ?
N9 C31 H31 . . 118.2 ?
C32 C31 H31 . . 118.2 ?
C31 C32 C33 . . 121.2(4) ?
C31 C32 H32 . . 119.4 ?
C33 C32 H32 . . 119.4 ?
C34 C33 C32 . . 115.4(4) ?
C34 C33 C36 . . 122.9(3) ?
C32 C33 C36 . . 121.7(3) ?
C35 C34 C33 . . 120.4(3) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
N9 C35 C34 . . 123.9(3) ?
N9 C35 H35 . . 118.0 ?
C34 C35 H35 . . 118.0 ?
C40 C36 C37 . . 114.9(3) ?
C40 C36 C33 . . 123.1(3) ?
C37 C36 C33 . . 122.0(3) ?
C38 C37 C36 . . 121.0(3) ?
C38 C37 H37 . . 119.5 ?
C36 C37 H37 . . 119.5 ?
N10 C38 C37 . . 123.7(3) ?
N10 C38 H38 . . 118.2 ?
C37 C38 H38 . . 118.2 ?
N10 C39 C40 . . 124.3(3) ?
N10 C39 H39 . . 117.9 ?
C40 C39 H39 . . 117.9 ?
C39 C40 C36 . . 120.8(3) ?
C39 C40 H40 . . 119.6 ?
C36 C40 H40 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 2_755 2.027(2) ?
Ni1 O1 . 2.027(2) yes
Ni1 O5 . 2.071(2) yes
Ni1 O5 2_755 2.071(2) ?
Ni1 N9 . 2.141(3) yes
Ni1 N9 2_755 2.141(3) ?
Ni2 O3 2_664 2.033(2) ?
Ni2 O3 . 2.033(2) yes
Ni2 O6 . 2.125(2) yes
Ni2 O6 2_664 2.125(2) ?
Ni2 N10 2_664 2.122(3) ?
Ni2 N10 . 2.122(3) yes
N1 C9 . 1.348(5) ?
N1 N2 . 1.363(4) ?
N1 C10 . 1.416(5) ?
N2 N3 . 1.284(5) ?
N3 N4 . 1.365(4) ?
N4 C9 . 1.321(5) ?
N5 C24 . 1.347(5) ?
N5 N6 . 1.355(4) ?
N5 C25 . 1.431(5) ?
N6 N7 . 1.284(5) ?
N7 N8 . 1.361(4) ?
N8 C24 . 1.316(5) ?
N9 C31 . 1.334(4) ?
N9 C35 . 1.340(4) ?
N10 C39 . 1.330(4) ?
N10 C38 . 1.339(4) ?
O1 C1 . 1.257(4) ?
O2 C1 . 1.254(4) ?
O3 C16 . 1.260(4) ?
O4 C16 . 1.250(4) ?
O5 H5A . 0.8505 ?
O5 H5B . 0.8497 ?
O6 H6A . 0.8520 ?
O6 H6B . 0.8499 ?
O7 H7A . 0.8460 ?
O7 H7B . 0.8580 ?
S1 C9 . 1.730(4) ?
S1 C8 . 1.812(4) ?
S2 C24 . 1.732(4) ?
S2 C23 . 1.807(4) ?
C1 C2 . 1.506(5) ?
C2 C3 . 1.380(5) ?
C2 C7 . 1.382(5) ?
C3 C4 . 1.378(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.373(5) ?
C5 C8 . 1.504(5) ?
C6 C7 . 1.378(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C10 C11 . 1.365(6) ?
C10 C15 . 1.367(6) ?
C11 C12 . 1.389(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.352(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.361(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.367(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.496(5) ?
C17 C18 . 1.379(5) ?
C17 C22 . 1.384(5) ?
C18 C19 . 1.388(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.386(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.375(5) ?
C20 C23 . 1.501(5) ?
C21 C22 . 1.379(5) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C25 C26 . 1.367(6) ?
C25 C30 . 1.373(6) ?
C26 C27 . 1.376(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.356(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.368(6) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.387(6) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.364(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.379(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.379(5) ?
C33 C36 . 1.487(5) ?
C34 C35 . 1.370(5) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 C40 . 1.383(4) ?
C36 C37 . 1.384(5) ?
C37 C38 . 1.364(5) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.362(5) ?
C39 H39 . 0.9300 ?
C40 H40 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A O2 . 0.85 1.89 2.687(3) 156 yes
O6 H6A O4 . 0.85 1.78 2.598(3) 160 yes
O5 H5B O7 1_544 0.85 1.94 2.791(4) 174 yes
C3 H3 N3 2_766 0.93 2.65 3.351(5) 132 yes
C37 H37 N6 1_544 0.93 2.53 3.296(5) 140 yes
C12 H12 S2 2_766 0.93 2.94 3.774(6) 150 yes
O7 H7A O6 2_665 0.85 2.08 2.906(3) 167 yes
O6 H6B N4 2_665 0.85 2.17 2.985(4) 161 yes
O7 H7B N7 2_676 0.86 2.13 2.966(5) 166 yes
C19 H19 O2 1_565 0.93 2.45 3.303(5) 152 yes
C27 H27 O4 2_665 0.93 2.57 3.303(6) 136 yes
