#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116178.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_7116178
loop_
_publ_author_name
'Cao, Gao-Juan'
'Liu, Jing-Dong'
'Zhuang, Ting-Ting'
'Cai, Xiu-Hong'
'Zheng, Shou-Tian'
_publ_section_title
;
 A polyoxometalate-organic supramolecular nanotube with high chemical
 stability and proton-conducting properties.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2048
_journal_page_last               2051
_journal_paper_doi               10.1039/c4cc08445d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C8 H16 N11 Ni5 O38 P S3 W9'
_chemical_formula_weight         2949.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-20 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   32.897(5)
_cell_length_b                   32.897(5)
_cell_length_c                   13.939(3)
_cell_measurement_reflns_used    94082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     13064(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_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  0.1150
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94082
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    13.035
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7866
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.574
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         10348
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0531
_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)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                7436
_reflns_number_total             10403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08445d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116178.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7116178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
P1 P 0.41779(13) 0.28438(13) 0.2500 0.0242(8) Uani 1 2 d S . .
W1 W 0.309305(15) 0.238530(15) 0.37286(3) 0.02715(11) Uani 1 1 d . . .
W2 W 0.34843(2) 0.34401(2) 0.2500 0.02671(14) Uani 1 2 d S . .
W3 W 0.461437(15) 0.394969(15) 0.38403(3) 0.02965(11) Uani 1 1 d . . .
W4 W 0.525505(15) 0.337079(15) 0.38203(3) 0.03290(12) Uani 1 1 d . . .
W5 W 0.420807(16) 0.288996(15) 0.50345(3) 0.02913(11) Uani 1 1 d . . .
Ni1 Ni 0.40561(7) 0.00913(6) 0.2500 0.0294(4) Uani 1 2 d S . .
Ni2 Ni 0.40928(6) 0.12210(6) 0.2500 0.0220(4) Uani 1 2 d S . .
Ni3 Ni 0.38002(4) 0.18242(4) 0.36588(9) 0.0257(3) Uani 1 1 d . . .
Ni4 Ni 0.47811(6) 0.22778(6) 0.2500 0.0274(4) Uani 1 2 d S . .
S1 S 0.34569(12) 0.11860(10) 0.4801(2) 0.0451(8) Uani 1 1 d . . .
S2 S 0.54028(14) 0.20926(14) 0.2500 0.0486(12) Uani 1 2 d S . .
O1 O 0.4771(3) 0.4501(2) 0.4264(5) 0.043(2) Uani 1 1 d . . .
O2 O 0.2780(3) 0.2205(3) 0.2500 0.028(2) Uani 1 2 d S . .
O3 O 0.5812(2) 0.3602(2) 0.4303(6) 0.044(2) Uani 1 1 d . . .
O4 O 0.5382(3) 0.3586(3) 0.2500 0.041(3) Uani 1 2 d S . .
O5 O 0.4882(2) 0.3161(2) 0.4988(5) 0.0358(18) Uani 1 1 d . . .
O6 O 0.5108(2) 0.2797(2) 0.3494(5) 0.0291(16) Uani 1 1 d . . .
O7 O 0.2620(2) 0.2156(3) 0.4495(5) 0.0382(19) Uani 1 1 d . . .
O8 O 0.3611(2) 0.2769(2) 0.4572(5) 0.0326(17) Uani 1 1 d . . .
O9 O 0.5175(2) 0.3940(2) 0.3978(5) 0.0361(18) Uani 1 1 d . . .
O10 O 0.3978(2) 0.3720(2) 0.3421(5) 0.0343(17) Uani 1 1 d . . .
O11 O 0.3278(4) 0.3817(4) 0.2500 0.039(3) Uani 1 2 d S . .
O12 O 0.4756(3) 0.4062(3) 0.2500 0.030(2) Uani 1 2 d S . .
O13 O 0.3251(2) 0.1943(2) 0.3702(5) 0.0289(16) Uani 1 1 d . . .
O14 O 0.4149(3) 0.2372(3) 0.2500 0.026(2) Uani 1 2 d S . .
O15 O 0.4103(2) 0.2328(2) 0.4690(5) 0.0312(17) Uani 1 1 d . . .
O16 O 0.4444(2) 0.3136(2) 0.3397(4) 0.0210(14) Uani 1 1 d . . .
O17 O 0.3109(2) 0.3006(2) 0.3434(5) 0.0265(16) Uani 1 1 d . . .
O18 O 0.3684(3) 0.2791(3) 0.2500 0.023(2) Uani 1 2 d S . .
O19 O 0.4119(3) 0.2842(3) 0.6264(5) 0.042(2) Uani 1 1 d . . .
O20 O 0.4374(2) 0.3580(2) 0.4936(5) 0.0287(16) Uani 1 1 d . . .
O21 O 0.3570(3) 0.1402(3) 0.2500 0.023(2) Uani 1 2 d S . .
O22 O 0.4380(2) 0.1776(2) 0.3457(5) 0.0240(15) Uani 1 1 d . . .
N1 N 0.4318(3) -0.0206(3) 0.3487(6) 0.042(2) Uani 1 1 d . . .
H1A H 0.4505 0.0013 0.3916 0.050 Uiso 1 1 calc R A 1
H1B H 0.4078 -0.0441 0.3808 0.050 Uiso 1 1 calc R A 1
N2 N 0.5412(4) 0.1285(4) 0.2500 0.046(4) Uani 1 2 d S . .
N3 N 0.3421(3) 0.0344(3) 0.4881(6) 0.035(2) Uani 1 1 d . . .
N4 N 0.4693(4) 0.1167(4) 0.2500 0.027(3) Uani 1 2 d S . .
N5 N 0.4661(4) 0.0725(4) 0.2500 0.026(3) Uani 1 2 d S . .
N6 N 0.3772(3) 0.0311(3) 0.3577(6) 0.028(2) Uani 1 1 d . . .
N7 N 0.3783(3) 0.0748(3) 0.3587(6) 0.0271(19) Uani 1 1 d . . .
C1 C 0.460(3) -0.040(3) 0.294(5) 0.081(14) Uani 0.55(8) 1 d PU . 1
H1C H 0.4925 -0.0215 0.3154 0.097 Uiso 0.55(8) 1 calc PR . 1
H1D H 0.4484 -0.0717 0.3154 0.097 Uiso 0.55(8) 1 calc PR . 1
C1A C 0.436(3) -0.059(3) 0.304(6) 0.081(14) Uani 0.45(8) 1 d PU . 2
H1AB H 0.4098 -0.0890 0.3259 0.097 Uiso 0.45(8) 1 calc PR . 2
H1AC H 0.4646 -0.0577 0.3259 0.097 Uiso 0.45(8) 1 calc PR . 2
C2 C 0.5112(5) 0.0821(5) 0.2500 0.055(5) Uani 1 2 d S . .
H2A H 0.5202 0.0594 0.2500 0.066 Uiso 1 2 calc SR . .
C3 C 0.3556(4) 0.0084(4) 0.4374(7) 0.031(2) Uani 1 1 d . . .
H3A H 0.3505 -0.0210 0.4553 0.038 Uiso 1 1 calc R . .
C4 C 0.3557(4) 0.0748(3) 0.4371(8) 0.031(2) Uani 1 1 d . . .
C5 C 0.5149(5) 0.1506(5) 0.2500 0.029(3) Uani 1 2 d S . .
O1W O 0.3402(4) -0.0583(4) 0.2500 0.049(3) Uani 1 2 d S . .
H1WA H 0.3369 -0.0744 0.3001 0.059 Uiso 0.50 1 d PR . .
H1WB H 0.3369 -0.0744 0.1999 0.059 Uiso 0.50 1 d PR . .
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'
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'
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
O14 P1 O18 111.3(5) . .
O14 P1 O16 111.3(3) . .
O18 P1 O16 107.7(3) . .
O14 P1 O16 111.3(3) . 10_556
O18 P1 O16 107.7(3) . 10_556
O16 P1 O16 107.2(5) . 10_556
O7 W1 O13 103.0(3) . .
O7 W1 O8 102.6(3) . .
O13 W1 O8 91.4(3) . .
O7 W1 O2 100.9(3) . .
O13 W1 O2 93.4(3) . .
O8 W1 O2 154.3(3) . .
O7 W1 O17 97.3(3) . .
O13 W1 O17 159.6(3) . .
O8 W1 O17 84.1(3) . .
O2 W1 O17 82.6(3) . .
O7 W1 O18 168.3(3) . .
O13 W1 O18 87.3(3) . .
O8 W1 O18 82.4(3) . .
O2 W1 O18 72.6(3) . .
O17 W1 O18 72.4(3) . .
O11 W2 O17 102.0(3) . 10_556
O11 W2 O17 102.0(3) . .
O17 W2 O17 88.2(4) 10_556 .
O11 W2 O10 101.8(3) . .
O17 W2 O10 156.2(3) 10_556 .
O17 W2 O10 88.7(3) . .
O11 W2 O10 101.8(3) . 10_556
O17 W2 O10 88.7(3) 10_556 10_556
O17 W2 O10 156.2(3) . 10_556
O10 W2 O10 84.7(4) . 10_556
O11 W2 O18 172.6(4) . .
O17 W2 O18 72.9(2) 10_556 .
O17 W2 O18 72.9(2) . .
O10 W2 O18 83.6(2) . .
O10 W2 O18 83.6(2) 10_556 .
O1 W3 O20 102.3(3) . .
O1 W3 O9 101.8(3) . .
O20 W3 O9 90.3(3) . .
O1 W3 O12 102.4(4) . .
O20 W3 O12 155.2(3) . .
O9 W3 O12 87.6(4) . .
O1 W3 O10 102.2(3) . .
O20 W3 O10 88.2(3) . .
O9 W3 O10 155.7(3) . .
O12 W3 O10 83.8(4) . .
O1 W3 O16 172.7(3) . .
O20 W3 O16 73.2(2) . .
O9 W3 O16 72.8(2) . .
O12 W3 O16 82.6(3) . .
O10 W3 O16 83.5(2) . .
O3 W4 O6 103.6(3) . .
O3 W4 O4 102.8(4) . .
O6 W4 O4 92.3(4) . .
O3 W4 O5 99.9(3) . .
O6 W4 O5 92.8(3) . .
O4 W4 O5 154.9(4) . .
O3 W4 O9 98.6(3) . .
O6 W4 O9 157.8(3) . .
O4 W4 O9 82.5(4) . .
O5 W4 O9 83.5(3) . .
O3 W4 O16 168.2(3) . .
O6 W4 O16 85.8(2) . .
O4 W4 O16 83.6(3) . .
O5 W4 O16 72.3(2) . .
O9 W4 O16 72.2(2) . .
O19 W5 O15 103.8(3) . .
O19 W5 O8 101.8(3) . .
O15 W5 O8 92.6(3) . .
O19 W5 O5 100.3(3) . .
O15 W5 O5 93.1(3) . .
O8 W5 O5 155.1(3) . .
O19 W5 O20 96.1(3) . .
O15 W5 O20 160.1(3) . .
O8 W5 O20 83.4(3) . .
O5 W5 O20 83.0(3) . .
O19 W5 O16 167.5(3) . .
O15 W5 O16 87.5(3) . .
O8 W5 O16 82.8(3) . .
O5 W5 O16 73.3(3) . .
O20 W5 O16 72.7(2) . .
N5 Ni1 N6 91.3(3) . 10_556
N5 Ni1 N6 91.3(3) . .
N6 Ni1 N6 92.4(5) 10_556 .
N5 Ni1 N1 93.3(4) . .
N6 Ni1 N1 172.9(3) 10_556 .
N6 Ni1 N1 92.8(3) . .
N5 Ni1 N1 93.3(4) . 10_556
N6 Ni1 N1 92.8(3) 10_556 10_556
N6 Ni1 N1 172.9(3) . 10_556
N1 Ni1 N1 81.6(5) . 10_556
N5 Ni1 O1W 179.2(4) . .
N6 Ni1 O1W 88.1(3) 10_556 .
N6 Ni1 O1W 88.1(3) . .
N1 Ni1 O1W 87.3(4) . .
N1 Ni1 O1W 87.3(4) 10_556 .
N7 Ni2 N7 95.8(5) 10_556 .
N7 Ni2 O22 169.9(3) 10_556 .
N7 Ni2 O22 91.6(3) . .
N7 Ni2 O22 91.6(3) 10_556 10_556
N7 Ni2 O22 169.9(3) . 10_556
O22 Ni2 O22 80.3(4) . 10_556
N7 Ni2 N4 94.0(3) 10_556 .
N7 Ni2 N4 94.0(3) . .
O22 Ni2 N4 92.4(3) . .
O22 Ni2 N4 92.4(3) 10_556 .
N7 Ni2 O21 92.8(3) 10_556 .
N7 Ni2 O21 92.8(3) . .
O22 Ni2 O21 79.9(3) . .
O22 Ni2 O21 79.9(3) 10_556 .
N4 Ni2 O21 169.9(4) . .
O22 Ni3 O21 83.0(3) . .
O22 Ni3 O13 171.5(3) . .
O21 Ni3 O13 95.4(3) . .
O22 Ni3 O15 93.8(3) . .
O21 Ni3 O15 171.2(3) . .
O13 Ni3 O15 86.6(3) . .
O22 Ni3 O14 80.7(3) . .
O21 Ni3 O14 81.0(3) . .
O13 Ni3 O14 90.8(3) . .
O15 Ni3 O14 90.5(3) . .
O22 Ni3 S1 94.2(2) . .
O21 Ni3 S1 94.5(2) . .
O13 Ni3 S1 94.2(2) . .
O15 Ni3 S1 93.9(2) . .
O14 Ni3 S1 173.5(2) . .
O22 Ni4 O22 82.9(4) 10_556 .
O22 Ni4 O6 172.0(3) 10_556 .
O22 Ni4 O6 95.2(3) . .
O22 Ni4 O6 95.2(3) 10_556 10_556
O22 Ni4 O6 172.0(3) . 10_556
O6 Ni4 O6 85.6(4) . 10_556
O22 Ni4 O14 80.8(2) 10_556 .
O22 Ni4 O14 80.8(2) . .
O6 Ni4 O14 91.2(3) . .
O6 Ni4 O14 91.2(3) 10_556 .
O22 Ni4 S2 94.9(2) 10_556 .
O22 Ni4 S2 94.9(2) . .
O6 Ni4 S2 93.1(2) . .
O6 Ni4 S2 93.1(2) 10_556 .
O14 Ni4 S2 174.2(3) . .
C4 S1 Ni3 107.0(4) . .
C5 S2 Ni4 107.1(5) . .
W1 O2 W1 124.8(5) . 10_556
W4 O4 W4 142.9(5) 10_556 .
W5 O5 W4 124.4(4) . .
W4 O6 Ni4 145.3(4) . .
W5 O8 W1 145.2(4) . .
W3 O9 W4 126.1(3) . .
W2 O10 W3 152.8(4) . .
W3 O12 W3 154.3(5) 10_556 .
W1 O13 Ni3 144.3(4) . .
P1 O14 Ni4 123.8(5) . .
P1 O14 Ni3 124.5(3) . 10_556
Ni4 O14 Ni3 91.5(3) . 10_556
P1 O14 Ni3 124.5(3) . .
Ni4 O14 Ni3 91.5(3) . .
Ni3 O14 Ni3 91.3(3) 10_556 .
W5 O15 Ni3 143.4(4) . .
P1 O16 W5 124.5(3) . .
P1 O16 W4 125.2(3) . .
W5 O16 W4 89.7(2) . .
P1 O16 W3 127.7(4) . .
W5 O16 W3 89.33(19) . .
W4 O16 W3 88.7(2) . .
W2 O17 W1 125.3(3) . .
P1 O18 W1 124.7(3) . 10_556
P1 O18 W1 124.7(3) . .
W1 O18 W1 89.7(3) 10_556 .
P1 O18 W2 127.4(5) . .
W1 O18 W2 89.4(2) 10_556 .
W1 O18 W2 89.4(2) . .
W3 O20 W5 124.5(3) . .
Ni3 O21 Ni3 106.6(4) . 10_556
Ni3 O21 Ni2 96.8(3) . .
Ni3 O21 Ni2 96.8(3) 10_556 .
Ni3 O22 Ni4 106.7(3) . .
Ni3 O22 Ni2 97.3(3) . .
Ni4 O22 Ni2 96.8(3) . .
C1A N1 C1 28(3) . .
C1A N1 Ni1 111(3) . .
C1 N1 Ni1 110(2) . .
C1A N1 H1A 130.4 . .
C1 N1 H1A 109.8 . .
Ni1 N1 H1A 109.8 . .
C1A N1 H1B 83.4 . .
C1 N1 H1B 109.8 . .
Ni1 N1 H1B 109.8 . .
H1A N1 H1B 108.2 . .
C2 N2 C5 107.5(12) . .
C3 N3 C4 107.0(9) . .
C5 N4 N5 109.6(10) . .
C5 N4 Ni2 129.9(9) . .
N5 N4 Ni2 120.5(8) . .
C2 N5 N4 104.6(11) . .
C2 N5 Ni1 129.3(10) . .
N4 N5 Ni1 126.1(8) . .
C3 N6 N7 107.1(8) . .
C3 N6 Ni1 128.1(7) . .
N7 N6 Ni1 124.8(6) . .
C4 N7 N6 106.1(8) . .
C4 N7 Ni2 132.9(7) . .
N6 N7 Ni2 120.9(6) . .
C1 C1 N1 119(2) 10_556 .
C1 C1 H1C 107.5 10_556 .
N1 C1 H1C 107.5 . .
C1 C1 H1D 107.5 10_556 .
N1 C1 H1D 107.5 . .
H1C C1 H1D 107.0 . .
N1 C1A C1A 115(3) . 10_556
N1 C1A H1AB 108.5 . .
C1A C1A H1AB 108.5 10_556 .
N1 C1A H1AC 108.5 . .
C1A C1A H1AC 108.5 10_556 .
H1AB C1A H1AC 107.5 . .
N2 C2 N5 111.3(13) . .
N2 C2 H2A 124.4 . .
N5 C2 H2A 124.4 . .
N6 C3 N3 109.8(9) . .
N6 C3 H3A 125.1 . .
N3 C3 H3A 125.1 . .
N7 C4 N3 110.0(9) . .
N7 C4 S1 128.6(8) . .
N3 C4 S1 121.3(8) . .
N4 C5 N2 107.1(12) . .
N4 C5 S2 131.3(10) . .
N2 C5 S2 121.6(11) . .
Ni1 O1W H1WA 112.7 . .
Ni1 O1W H1WB 112.7 . .
H1WA O1W H1WB 110.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O14 1.507(9) .
P1 O18 1.545(9) .
P1 O16 1.554(6) .
P1 O16 1.554(6) 10_556
W1 O7 1.720(6) .
W1 O13 1.771(6) .
W1 O8 1.932(7) .
W1 O2 1.933(4) .
W1 O17 2.056(6) .
W1 O18 2.429(6) .
W2 O11 1.685(10) .
W2 O17 1.870(7) 10_556
W2 O17 1.870(7) .
W2 O10 1.907(7) .
W2 O10 1.907(7) 10_556
W2 O18 2.529(9) .
W3 O1 1.724(7) .
W3 O20 1.864(7) .
W3 O9 1.872(7) .
W3 O12 1.916(2) .
W3 O10 1.928(7) .
W3 O16 2.521(6) .
W4 O3 1.730(7) .
W4 O6 1.758(7) .
W4 O4 1.941(3) .
W4 O5 1.945(7) .
W4 O9 2.028(7) .
W4 O16 2.450(6) .
W5 O19 1.732(7) .
W5 O15 1.767(7) .
W5 O8 1.909(7) .
W5 O5 1.934(7) .
W5 O20 2.057(6) .
W5 O16 2.416(6) .
Ni1 N5 2.039(11) .
Ni1 N6 2.080(8) 10_556
Ni1 N6 2.080(8) .
Ni1 N1 2.106(9) .
Ni1 N1 2.106(9) 10_556
Ni1 O1W 2.185(10) .
Ni2 N7 2.042(8) 10_556
Ni2 N7 2.042(8) .
Ni2 O22 2.070(6) .
Ni2 O22 2.070(6) 10_556
Ni2 N4 2.071(11) .
Ni2 O21 2.081(9) .
Ni3 O22 2.009(6) .
Ni3 O21 2.015(5) .
Ni3 O13 2.034(6) .
Ni3 O15 2.039(7) .
Ni3 O14 2.260(7) .
Ni3 S1 2.418(3) .
Ni4 O22 2.017(6) 10_556
Ni4 O22 2.017(6) .
Ni4 O6 2.038(7) .
Ni4 O6 2.038(7) 10_556
Ni4 O14 2.249(9) .
Ni4 S2 2.408(4) .
S1 C4 1.738(10) .
S2 C5 1.675(14) .
O2 W1 1.933(4) 10_556
O4 W4 1.941(3) 10_556
O12 W3 1.916(2) 10_556
O14 Ni3 2.260(7) 10_556
O18 W1 2.429(6) 10_556
O21 Ni3 2.015(5) 10_556
N1 C1A 1.49(7) .
N1 C1 1.55(6) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.342(19) .
N2 C5 1.381(17) .
N3 C3 1.343(13) .
N3 C4 1.369(12) .
N4 C5 1.350(17) .
N4 N5 1.403(15) .
N5 C2 1.354(18) .
N6 C3 1.328(12) .
N6 N7 1.422(10) .
N7 C4 1.321(13) .
C1 C1 1.24(13) 10_556
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C1A C1A 1.50(16) 10_556
C1A H1AB 0.9700 .
C1A H1AC 0.9700 .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
O1W H1WA 0.8501 .
O1W H1WB 0.8501 .
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
N1 H1B O20 0.90 2.28 3.126(11) 156.4 8_556
O1W H1WA O19 0.85 2.02 2.714(11) 138.0 8_556
O1W H1WB O19 0.85 2.02 2.714(11) 138.0 5_554
