#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:20:59 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265994 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242744.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_7242744
loop_
_publ_author_name
'Xing, Cuili'
'Ma, Pengtao'
'Zhao, Meng'
'Chang, Jiangnan'
'Guo, Xiaoyuan'
'Sun, Lin'
'Li, Mingxue'
_publ_section_title
;
 Facile and green synthesis of decatungstate-based nickel(ii) complex
 coated onto modified Fe3O4 nanoparticles with enhanced antimicrobial
 activity against antibiotic-resistant bacteria
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3919
_journal_page_last               3928
_journal_paper_doi               10.1039/D1CE00421B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'O32 W10, 4(O), 2(C16 H20 N8 Ni S2)'
_chemical_formula_sum            'C32 H40 N16 Ni2 O36 P0 S4 W10'
_chemical_formula_weight         3308.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3341(11)
_cell_length_b                   21.413(2)
_cell_length_c                   14.0095(13)
_cell_measurement_reflns_used    7439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.24
_cell_volume                     3231.8(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    18.512
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.1993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1720 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.2673. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.985
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4827
_reflns_number_total             5750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00421b2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7242744.cif.'
_cod_original_cell_volume        3231.9(5)
_cod_database_code               7242744
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.357
_shelx_estimated_absorpt_t_min   0.045
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim W1 \\sim W5: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O11 \\sim W3 \\sim W4: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O15 \\sim W5: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq, Uanis(W1) \\sim Ueq, Uanis(W5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(W3) \\sim Ueq, Uanis(W4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(W5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), C5(H5), C6(H6A), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
  C16(H16)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.46080(4) 0.50113(2) 0.70109(3) 0.01851(12) Uani 1 1 d . U . . .
W2 W 0.24775(4) 0.39552(2) 0.60446(3) 0.01971(12) Uani 1 1 d . . . . .
W3 W 0.24379(4) 0.52891(2) 0.48624(3) 0.01674(12) Uani 1 1 d . U . . .
W4 W 0.46079(4) 0.62668(2) 0.38987(3) 0.01757(12) Uani 1 1 d . U . . .
W5 W 0.67590(4) 0.60008(2) 0.60384(3) 0.01807(12) Uani 1 1 d . U . . .
O1 O 0.5677(6) 0.5480(3) 0.6453(5) 0.0178(14) Uani 1 1 d . U . . .
O1W O 0.0268(10) 0.2782(4) -0.2322(7) 0.052(2) Uiso 1 1 d . . . . .
O2 O 0.3859(6) 0.4516(3) 0.5495(4) 0.0167(15) Uani 1 1 d . . . . .
O2W O 0.8401(11) 0.7134(5) 0.8938(8) 0.070(3) Uiso 1 1 d . . . . .
O3 O 0.4939(8) 0.5352(3) 0.8161(5) 0.0286(18) Uani 1 1 d . . . . .
O4 O 0.5683(7) 0.4318(3) 0.7196(5) 0.0196(15) Uani 1 1 d . . . . .
O5 O 0.3259(7) 0.5540(3) 0.6233(5) 0.0201(15) Uani 1 1 d . . . . .
O6 O 0.3378(7) 0.4455(3) 0.7196(5) 0.0206(16) Uani 1 1 d . . . . .
O7 O 0.1489(7) 0.3506(3) 0.6485(6) 0.0289(18) Uani 1 1 d . . . . .
O8 O 0.1545(7) 0.4664(3) 0.5472(5) 0.0237(17) Uani 1 1 d . . . . .
O9 O 0.1185(7) 0.5773(3) 0.4543(6) 0.0305(18) Uani 1 1 d . . . . .
O10 O 0.2130(6) 0.4703(3) 0.3769(5) 0.0172(15) Uani 1 1 d . . . . .
O11 O 0.3536(6) 0.5732(3) 0.4395(5) 0.0175(14) Uani 1 1 d . U . . .
O12 O 0.3603(7) 0.6862(3) 0.3401(5) 0.0255(17) Uani 1 1 d . . . . .
O13 O 0.6011(7) 0.6568(3) 0.3582(5) 0.0233(16) Uani 1 1 d . . . . .
O14 O 0.5392(7) 0.6493(3) 0.5279(5) 0.0212(16) Uani 1 1 d . . . . .
O15 O 0.7755(7) 0.6371(3) 0.5270(5) 0.0211(15) Uiso 1 1 d . U . . .
O16 O 0.7347(8) 0.6434(3) 0.7099(5) 0.0312(19) Uani 1 1 d . . . . .
Ni1 Ni -0.23780(13) 0.35264(6) 0.04145(10) 0.0207(3) Uani 1 1 d . . . . .
S1 S -0.0416(3) 0.38041(13) 0.1669(2) 0.0293(6) Uani 1 1 d . . . . .
S2 S -0.1889(3) 0.24245(13) 0.0378(2) 0.0325(7) Uani 1 1 d . . . . .
N1 N -0.0502(9) 0.4362(5) 0.3326(6) 0.035(2) Uani 1 1 d . . . . .
H1A H -0.084402 0.445385 0.377672 0.042 Uiso 1 1 calc R . . . .
H1B H 0.022700 0.450138 0.337741 0.042 Uiso 1 1 calc R . . . .
N2 N -0.2245(9) 0.3802(4) 0.2514(6) 0.023(2) Uani 1 1 d . . . . .
H2 H -0.249907 0.382447 0.303112 0.028 Uiso 1 1 calc R . . . .
N3 N -0.2983(8) 0.3560(4) 0.1622(6) 0.0178(18) Uani 1 1 d . . . . .
N4 N -0.4279(8) 0.3291(4) -0.0203(6) 0.022(2) Uani 1 1 d . . . . .
N5 N -0.0417(11) 0.2039(5) -0.0638(8) 0.047(3) Uani 1 1 d . . . . .
H5A H -0.003463 0.208737 -0.107490 0.056 Uiso 1 1 calc R . . . .
H5B H -0.036867 0.168898 -0.032596 0.056 Uiso 1 1 calc R . . . .
N6 N -0.1098(9) 0.3033(4) -0.0974(7) 0.032(2) Uani 1 1 d . . . . .
H6 H -0.078064 0.304253 -0.145723 0.039 Uiso 1 1 calc R . . . .
N7 N -0.1643(8) 0.3563(4) -0.0716(6) 0.025(2) Uani 1 1 d . . . . .
N8 N -0.2609(9) 0.4463(4) -0.0015(7) 0.029(2) Uani 1 1 d . . . . .
C1 C -0.1100(11) 0.4006(5) 0.2550(8) 0.024(2) Uani 1 1 d . . . . .
C2 C -0.4025(9) 0.3316(4) 0.1588(7) 0.015(2) Uani 1 1 d . . . . .
C3 C -0.4513(11) 0.3184(5) 0.2454(8) 0.028(3) Uani 1 1 d . . . . .
H3A H -0.532290 0.299977 0.220474 0.042 Uiso 1 1 calc R . . . .
H3B H -0.396190 0.290148 0.291323 0.042 Uiso 1 1 calc R . . . .
H3C H -0.456446 0.356753 0.279403 0.042 Uiso 1 1 calc R . . . .
C4 C -0.4798(10) 0.3163(4) 0.0541(7) 0.019(2) Uani 1 1 d . . . . .
C5 C -0.5960(10) 0.2914(4) 0.0312(8) 0.025(2) Uani 1 1 d . . . . .
H5 H -0.630683 0.282122 0.081612 0.030 Uiso 1 1 calc R . . . .
C6 C -0.6621(12) 0.2802(5) -0.0697(9) 0.034(3) Uani 1 1 d . . . . .
H6A H -0.741129 0.262802 -0.087119 0.041 Uiso 1 1 calc R . . . .
C7 C -0.6102(11) 0.2949(5) -0.1419(8) 0.030(3) Uani 1 1 d . . . . .
H7 H -0.653327 0.289174 -0.209617 0.036 Uiso 1 1 calc R . . . .
C8 C -0.4886(11) 0.3190(5) -0.1106(8) 0.028(3) Uani 1 1 d . . . . .
H8 H -0.451182 0.327948 -0.159388 0.034 Uiso 1 1 calc R . . . .
C9 C -0.1083(10) 0.2503(5) -0.0443(8) 0.026(2) Uani 1 1 d . . . . .
C10 C -0.1551(11) 0.4078(5) -0.1133(8) 0.027(3) Uani 1 1 d . . . . .
C11 C -0.0950(14) 0.4193(7) -0.1925(10) 0.055(4) Uani 1 1 d . . . . .
H11A H -0.101733 0.462737 -0.210180 0.082 Uiso 1 1 calc R . . . .
H11B H -0.009002 0.407749 -0.167571 0.082 Uiso 1 1 calc R . . . .
H11C H -0.135636 0.394710 -0.250799 0.082 Uiso 1 1 calc R . . . .
C12 C -0.2076(11) 0.4612(5) -0.0692(8) 0.029(3) Uani 1 1 d . . . . .
C13 C -0.1921(14) 0.5241(6) -0.0915(10) 0.048(4) Uani 1 1 d . . . . .
H13 H -0.156000 0.534544 -0.140547 0.058 Uiso 1 1 calc R . . . .
C14 C -0.2312(15) 0.5697(6) -0.0395(10) 0.051(4) Uani 1 1 d . . . . .
H14 H -0.218584 0.611630 -0.050628 0.061 Uiso 1 1 calc R . . . .
C15 C -0.2897(13) 0.5525(6) 0.0296(10) 0.045(3) Uani 1 1 d . . . . .
H15 H -0.318955 0.582651 0.064514 0.054 Uiso 1 1 calc R . . . .
C16 C -0.3036(12) 0.4911(5) 0.0455(10) 0.034(3) Uani 1 1 d . . . . .
H16 H -0.344475 0.479566 0.090992 0.041 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'
W W -0.8490 6.8722 '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
O1 W1 O2 87.9(2) . . ?
O1 W1 O5 87.3(3) . . ?
O3 W1 O1 100.4(3) . . ?
O3 W1 O2 170.8(3) . . ?
O3 W1 O4 105.3(3) . . ?
O3 W1 O5 100.6(3) . . ?
O3 W1 O6 95.4(3) . . ?
O4 W1 O1 90.3(3) . . ?
O4 W1 O2 78.5(3) . . ?
O4 W1 O5 153.9(3) . . ?
O4 W1 O6 87.6(3) . . ?
O5 W1 O2 75.5(2) . . ?
O6 W1 O1 164.0(3) . . ?
O6 W1 O2 76.2(2) . . ?
O6 W1 O5 87.6(3) . . ?
O6 W2 O2 75.6(2) . . ?
O6 W2 O13 84.5(3) . 3_666 ?
O7 W2 O2 177.3(3) . . ?
O7 W2 O6 104.0(3) . . ?
O7 W2 O8 105.1(3) . . ?
O7 W2 O13 101.3(3) . 3_666 ?
O7 W2 O15 103.3(3) . 3_666 ?
O8 W2 O2 77.6(3) . . ?
O8 W2 O6 89.4(3) . . ?
O8 W2 O13 153.7(3) . 3_666 ?
O8 W2 O15 89.6(3) . 3_666 ?
O13 W2 O2 76.1(3) 3_666 . ?
O15 W2 O2 76.8(3) 3_666 . ?
O15 W2 O6 152.0(3) 3_666 . ?
O15 W2 O13 84.0(3) 3_666 3_666 ?
O5 W3 O2 75.7(2) . . ?
O5 W3 O8 85.1(3) . . ?
O8 W3 O2 75.0(3) . . ?
O9 W3 O2 166.4(3) . . ?
O9 W3 O5 101.3(3) . . ?
O9 W3 O8 91.6(3) . . ?
O9 W3 O10 104.9(3) . . ?
O9 W3 O11 101.2(3) . . ?
O10 W3 O2 76.6(2) . . ?
O10 W3 O5 152.2(3) . . ?
O10 W3 O8 85.1(3) . . ?
O11 W3 O2 92.2(3) . . ?
O11 W3 O5 92.3(3) . . ?
O11 W3 O8 167.2(3) . . ?
O11 W3 O10 91.6(3) . . ?
O4 W4 O2 75.6(2) 3_666 3_666 ?
O4 W4 O11 86.0(3) 3_666 . ?
O11 W4 O2 85.7(2) . 3_666 ?
O12 W4 O2 174.1(3) . 3_666 ?
O12 W4 O4 103.4(3) . 3_666 ?
O12 W4 O11 100.0(3) . . ?
O12 W4 O13 98.7(3) . . ?
O12 W4 O14 105.3(3) . . ?
O13 W4 O2 75.5(3) . 3_666 ?
O13 W4 O4 89.1(3) . 3_666 ?
O13 W4 O11 161.2(3) . . ?
O13 W4 O14 89.5(3) . . ?
O14 W4 O2 76.1(2) . 3_666 ?
O14 W4 O4 151.1(3) . 3_666 ?
O14 W4 O11 86.2(3) . . ?
O1 W5 O2 88.0(2) . 3_666 ?
O1 W5 O10 87.3(3) . 3_666 ?
O1 W5 O14 90.3(3) . . ?
O1 W5 O15 162.9(3) . . ?
O10 W5 O2 75.7(3) 3_666 3_666 ?
O10 W5 O15 86.0(3) 3_666 . ?
O14 W5 O2 77.7(3) . 3_666 ?
O14 W5 O10 153.4(3) . 3_666 ?
O14 W5 O15 88.6(3) . . ?
O15 W5 O2 75.2(2) . 3_666 ?
O16 W5 O1 99.8(3) . . ?
O16 W5 O2 172.2(3) . 3_666 ?
O16 W5 O10 104.0(3) . 3_666 ?
O16 W5 O14 102.5(3) . . ?
O16 W5 O15 97.1(3) . . ?
W5 O1 W1 173.2(4) . . ?
W1 O2 W2 91.5(2) . . ?
W1 O2 W4 88.6(2) . 3_666 ?
W1 O2 W5 176.0(3) . 3_666 ?
W2 O2 W4 90.6(2) . 3_666 ?
W2 O2 W5 91.1(2) . 3_666 ?
W3 O2 W1 92.2(2) . . ?
W3 O2 W2 92.1(3) . . ?
W3 O2 W4 177.2(3) . 3_666 ?
W3 O2 W5 90.7(2) . 3_666 ?
W5 O2 W4 88.4(2) 3_666 3_666 ?
W1 O4 W4 117.3(3) . 3_666 ?
W3 O5 W1 116.6(3) . . ?
W1 O6 W2 116.7(3) . . ?
W2 O8 W3 115.2(4) . . ?
W3 O10 W5 116.6(3) . 3_666 ?
W3 O11 W4 174.9(4) . . ?
W4 O13 W2 117.9(3) . 3_666 ?
W5 O14 W4 117.7(3) . . ?
W2 O15 W5 116.9(3) 3_666 . ?
S2 Ni1 S1 95.10(11) . . ?
N3 Ni1 S1 81.9(3) . . ?
N3 Ni1 S2 101.0(2) . . ?
N3 Ni1 N4 77.5(3) . . ?
N3 Ni1 N8 99.4(3) . . ?
N4 Ni1 S1 159.3(2) . . ?
N4 Ni1 S2 88.3(2) . . ?
N7 Ni1 S1 92.9(3) . . ?
N7 Ni1 S2 82.4(3) . . ?
N7 Ni1 N3 173.9(3) . . ?
N7 Ni1 N4 107.8(4) . . ?
N7 Ni1 N8 77.3(4) . . ?
N8 Ni1 S1 88.7(3) . . ?
N8 Ni1 S2 159.5(3) . . ?
N8 Ni1 N4 95.2(3) . . ?
C1 S1 Ni1 93.8(4) . . ?
C9 S2 Ni1 95.3(4) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N3 N2 H2 121.3 . . ?
C1 N2 H2 121.3 . . ?
C1 N2 N3 117.5(8) . . ?
N2 N3 Ni1 120.5(6) . . ?
C2 N3 Ni1 120.4(7) . . ?
C2 N3 N2 118.9(8) . . ?
C4 N4 Ni1 111.0(7) . . ?
C8 N4 Ni1 128.5(8) . . ?
C8 N4 C4 119.9(10) . . ?
H5A N5 H5B 120.0 . . ?
C9 N5 H5A 120.0 . . ?
C9 N5 H5B 120.0 . . ?
N7 N6 H6 120.9 . . ?
C9 N6 H6 120.9 . . ?
C9 N6 N7 118.2(9) . . ?
N6 N7 Ni1 120.0(6) . . ?
C10 N7 Ni1 120.7(8) . . ?
C10 N7 N6 118.9(9) . . ?
C12 N8 Ni1 113.5(7) . . ?
C12 N8 C16 119.9(9) . . ?
C16 N8 Ni1 125.4(7) . . ?
N1 C1 S1 120.5(9) . . ?
N1 C1 N2 117.0(9) . . ?
N2 C1 S1 122.5(8) . . ?
N3 C2 C3 127.7(9) . . ?
N3 C2 C4 112.3(9) . . ?
C4 C2 C3 120.0(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 C2 116.2(9) . . ?
C5 C4 N4 120.7(9) . . ?
C5 C4 C2 123.1(9) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(10) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 C5 119.6(11) . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.5(11) . . ?
C8 C7 H7 121.3 . . ?
N4 C8 C7 123.7(10) . . ?
N4 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N5 C9 S2 121.9(9) . . ?
N5 C9 N6 115.3(10) . . ?
N6 C9 S2 122.8(8) . . ?
N7 C10 C11 127.4(11) . . ?
N7 C10 C12 111.9(9) . . ?
C11 C10 C12 120.6(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 C10 116.0(9) . . ?
N8 C12 C13 120.8(11) . . ?
C13 C12 C10 122.9(11) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(12) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(12) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(12) . . ?
C16 C15 H15 120.7 . . ?
N8 C16 C15 122.6(11) . . ?
N8 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
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
W1 O1 1.917(7) . ?
W1 O2 2.288(6) . ?
W1 O3 1.701(7) . ?
W1 O4 1.888(7) . ?
W1 O5 1.942(7) . ?
W1 O6 1.912(7) . ?
W2 O2 2.289(6) . ?
W2 O6 1.940(6) . ?
W2 O7 1.729(7) . ?
W2 O8 1.881(7) . ?
W2 O13 1.977(7) 3_666 ?
W2 O15 1.911(6) 3_666 ?
W3 O2 2.288(7) . ?
W3 O5 1.932(7) . ?
W3 O8 2.021(7) . ?
W3 O9 1.702(7) . ?
W3 O10 1.926(6) . ?
W3 O11 1.840(7) . ?
W4 O2 2.373(7) 3_666 ?
W4 O4 1.927(6) 3_666 ?
W4 O11 1.948(6) . ?
W4 O12 1.708(7) . ?
W4 O13 1.892(7) . ?
W4 O14 1.922(7) . ?
W5 O1 1.878(7) . ?
W5 O2 2.323(6) 3_666 ?
W5 O10 1.929(6) 3_666 ?
W5 O14 1.903(7) . ?
W5 O15 1.954(7) . ?
W5 O16 1.701(7) . ?
Ni1 S1 2.441(3) . ?
Ni1 S2 2.428(3) . ?
Ni1 N3 2.014(8) . ?
Ni1 N4 2.118(9) . ?
Ni1 N7 2.007(8) . ?
Ni1 N8 2.086(8) . ?
S1 C1 1.705(11) . ?
S2 C9 1.686(11) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.328(13) . ?
N2 H2 0.8600 . ?
N2 N3 1.372(11) . ?
N2 C1 1.355(14) . ?
N3 C2 1.279(13) . ?
N4 C4 1.375(13) . ?
N4 C8 1.256(13) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C9 1.326(14) . ?
N6 H6 0.8600 . ?
N6 N7 1.391(12) . ?
N6 C9 1.354(13) . ?
N7 C10 1.268(13) . ?
N8 C12 1.312(14) . ?
N8 C16 1.338(14) . ?
C2 C3 1.507(13) . ?
C2 C4 1.493(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.363(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(15) . ?
C6 H6A 0.9300 . ?
C6 C7 1.355(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(16) . ?
C8 H8 0.9300 . ?
C10 C11 1.492(16) . ?
C10 C12 1.508(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.404(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(16) . ?
C16 H16 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
_geom_hbond_publ_flag
N1 H1A O8 0.86 2.41 3.133(11) 141.5 3_566 yes
N1 H1A O9 0.86 2.55 3.321(11) 150.1 3_566 yes
N1 H1B O10 0.86 2.10 2.944(12) 167.4 . yes
N2 H2 O5 0.86 2.05 2.763(10) 139.7 3_566 yes
N5 H5A O1W 0.86 2.40 3.138(15) 144.3 . yes
N5 H5B O9 0.86 2.56 3.358(13) 155.7 2_545 yes
N6 H6 O1W 0.86 2.02 2.842(13) 159.0 . yes
