# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiTspp
_database_code_depnum_ccdc_archive 'CCDC 1819794'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_chemical_name_systematic        NiTSPP-TMPyP
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H24 N4 Ni O12 S4, C44 H36 N4, 4.25(H2 O)'
_chemical_formula_sum            'C88 H79 N12 Ni O20.50 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1819.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.3287(5)
_cell_length_b                   16.3760(10)
_cell_length_c                   29.1881(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.363(3)
_cell_angle_gamma                90
_cell_volume                     3977.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.6395
_cell_measurement_theta_max      53.8744
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1894

_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L.; Herbst-Irmer, R.; Sheldrick, G. M.; Stalke, D. (2015). J. Appl.
Cryst. 48, 3-10.
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'liquid metal jet'
_diffrn_source_type              'Excillum MetalJet'

_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'multilayer mirror '

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            51811
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         54.16
_diffrn_reflns_theta_full        54.16
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             7289
_reflns_number_gt                5549
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1523
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     656
_refine_ls_number_restraints     117
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+3.7501P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.5 1.0 0 0.01806(17) Uani d . P S 1.0 . .
S S1_1 0.28510(12) 0.82065(6) 0.30125(3) 0.0399(3) Uani d . . D 1.0 . .
O O1_1 0.1220(3) 0.78979(19) 0.30155(9) 0.0431(8) Uani d U P D 0.940(4) A 1
O O2_1 0.4042(3) 0.75782(18) 0.31139(9) 0.0479(9) Uani d U P D 0.940(4) A 1
O O3_1 0.3170(4) 0.89219(19) 0.32986(9) 0.0540(9) Uani d U P D 0.940(4) A 1
O O1A_1 0.425(2) 0.8402(19) 0.3280(6) 0.058(10) Uani d U P D 0.060(4) A 2
O O2A_1 0.142(3) 0.866(2) 0.3141(7) 0.061(11) Uani d U P D 0.060(4) A 2
O O3A_1 0.253(5) 0.7337(9) 0.2975(7) 0.093(13) Uani d U P D 0.060(4) A 2
S S2 0.78315(11) 0.46319(5) -0.09223(3) 0.0330(2) Uani d . . . 1.0 . .
O O4 0.8369(4) 0.47518(14) -0.13846(9) 0.0450(7) Uani d . . . 1.0 . .
O O5 0.6402(3) 0.41355(13) -0.09013(9) 0.0413(6) Uani d . . . 1.0 . .
O O6 0.9127(3) 0.43631(13) -0.06098(9) 0.0398(6) Uani d . . . 1.0 . .
N N1 0.5919(3) 0.95003(14) -0.05406(8) 0.0211(5) Uani d . . . 1.0 . .
N N2 0.5109(3) 0.89451(14) 0.03191(8) 0.0197(5) Uani d . . . 1.0 . .
C C1 0.6314(4) 0.98738(17) -0.09461(10) 0.0209(6) Uani d . . . 1.0 . .
C C2 0.7115(4) 0.93165(18) -0.12354(10) 0.0248(7) Uani d . . . 1.0 . .
H H2 0.753511 0.943757 -0.152539 0.03 Uiso calc U . R 1.0 . .
C C3 0.7166(4) 0.85906(19) -0.10225(10) 0.0254(7) Uani d . . . 1.0 . .
H H3 0.762757 0.810162 -0.113271 0.03 Uiso calc U . R 1.0 . .
C C4 0.6393(4) 0.86938(17) -0.05980(10) 0.0215(6) Uani d . . . 1.0 . .
C C5 0.6188(4) 0.80617(17) -0.02856(10) 0.0216(7) Uani d . . . 1.0 . .
C C6 0.5631(4) 0.81984(17) 0.01500(10) 0.0218(7) Uani d . . . 1.0 . .
C C7 0.5529(4) 0.75748(18) 0.04933(10) 0.0243(7) Uani d . . . 1.0 . .
H H7 0.579502 0.701469 0.045892 0.029 Uiso calc U . R 1.0 . .
C C8 0.4988(4) 0.79284(18) 0.08711(10) 0.0239(7) Uani d . . . 1.0 . .
H H8 0.483116 0.76689 0.115686 0.029 Uiso calc U . R 1.0 . .
C C9 0.4691(4) 0.87726(17) 0.07641(10) 0.0208(6) Uani d . . . 1.0 . .
C C10 0.6567(4) 0.72079(17) -0.04319(10) 0.0224(7) Uani d . . . 1.0 . .
C C11 0.5854(4) 0.68844(18) -0.08364(10) 0.0228(7) Uani d . . . 1.0 . .
H H11 0.511423 0.720777 -0.101406 0.027 Uiso calc U . R 1.0 . .
C C12 0.6210(4) 0.61004(18) -0.09813(10) 0.0245(7) Uani d . . . 1.0 . .
H H12 0.571511 0.589023 -0.125563 0.029 Uiso calc U . R 1.0 . .
C C13 0.7295(4) 0.56228(18) -0.07240(11) 0.0255(7) Uani d . . . 1.0 . .
C C14 0.7996(4) 0.59246(19) -0.03186(11) 0.0276(7) Uani d . . . 1.0 . .
H H14 0.872167 0.559519 -0.013965 0.033 Uiso calc U . R 1.0 . .
C C15 0.7635(4) 0.67072(18) -0.01762(11) 0.0256(7) Uani d . . . 1.0 . .
H H15 0.812091 0.690968 0.010122 0.031 Uiso calc U . R 1.0 . .
C C16 0.4033(4) 0.93200(17) 0.10684(10) 0.0212(7) Uani d . . . 1.0 . .
C C17 0.3712(4) 0.90466(18) 0.15451(10) 0.0229(7) Uani d . . . 1.0 . .
C C18 0.2817(4) 0.83427(19) 0.16294(11) 0.0273(7) Uani d . . . 1.0 . .
H H18 0.238418 0.803566 0.137725 0.033 Uiso calc U . R 1.0 . .
C C19 0.2545(4) 0.8082(2) 0.20719(11) 0.0310(8) Uani d . . . 1.0 . .
H H19 0.194752 0.759896 0.212254 0.037 Uiso calc U . R 1.0 . .
C C20 0.3164(4) 0.8541(2) 0.24411(11) 0.0304(8) Uani d . . . 1.0 . .
C C21 0.4030(4) 0.9244(2) 0.23689(11) 0.0299(8) Uani d . . . 1.0 . .
H H21 0.442644 0.955987 0.262213 0.036 Uiso calc U . R 1.0 . .
C C22 0.4317(4) 0.94882(19) 0.19251(10) 0.0261(7) Uani d . . . 1.0 . .
H H22 0.493801 0.996514 0.187763 0.031 Uiso calc U . R 1.0 . .
N N3 -0.0933(3) 0.44744(15) 0.55729(9) 0.0230(6) Uani d . . . 1.0 . .
H H3A -0.051(9) 0.467(4) 0.536(3) 0.028 Uiso d U P . 0.5 . .
N N4 0.0086(3) 0.60960(16) 0.53562(8) 0.0225(6) Uani d . . . 1.0 . .
H H4 -0.003(8) 0.566(4) 0.524(2) 0.027 Uiso d U P . 0.5 . .
N N5 -0.1877(3) 0.62887(16) 0.74803(8) 0.0277(6) Uani d . . . 1.0 . .
N N6 0.2264(3) 0.93517(15) 0.43063(9) 0.0272(6) Uani d . . . 1.0 . .
C C23 -0.1413(4) 0.36739(17) 0.55975(10) 0.0231(7) Uani d . . . 1.0 . .
C C24 -0.2181(4) 0.35470(19) 0.60254(10) 0.0267(7) Uani d . . . 1.0 . .
H H24 -0.264776 0.305254 0.612593 0.032 Uiso calc U . R 1.0 . .
C C25 -0.2114(4) 0.42609(18) 0.62569(11) 0.0265(7) Uani d . . . 1.0 . .
H H25 -0.252035 0.436047 0.655107 0.032 Uiso calc U . R 1.0 . .
C C26 -0.1311(4) 0.48449(18) 0.59750(10) 0.0231(7) Uani d . . . 1.0 . .
C C27 -0.0985(4) 0.56665(18) 0.60926(10) 0.0225(7) Uani d . . . 1.0 . .
C C28 -0.0383(4) 0.62509(17) 0.57941(10) 0.0226(7) Uani d . . . 1.0 . .
C C29 -0.0126(4) 0.71062(18) 0.58936(10) 0.0232(7) Uani d . . . 1.0 . .
H H29 -0.03425 0.737548 0.617266 0.028 Uiso calc U . R 1.0 . .
C C30 0.0473(4) 0.74517(17) 0.55201(10) 0.0230(7) Uani d . . . 1.0 . .
H H30 0.074751 0.801083 0.548589 0.028 Uiso calc U . R 1.0 . .
C C31 0.0625(4) 0.68172(17) 0.51788(10) 0.0214(6) Uani d . . . 1.0 . .
C C32 0.1203(4) 0.69313(17) 0.47387(10) 0.0228(7) Uani d . . . 1.0 . .
C C33 -0.1274(4) 0.59069(17) 0.65741(10) 0.0216(7) Uani d . . . 1.0 . .
C C34 -0.0632(4) 0.5443(2) 0.69428(11) 0.0280(7) Uani d . . . 1.0 . .
H H34 0.003113 0.498537 0.688459 0.034 Uiso calc U . R 1.0 . .
C C35 -0.0952(4) 0.5644(2) 0.73857(11) 0.0304(8) Uani d . . . 1.0 . .
H H35 -0.051059 0.532122 0.763027 0.036 Uiso calc U . R 1.0 . .
C C36 -0.2478(4) 0.67607(19) 0.71364(11) 0.0272(7) Uani d . . . 1.0 . .
H H36 -0.311076 0.722345 0.720633 0.033 Uiso calc U . R 1.0 . .
C C37 -0.2194(4) 0.65868(18) 0.66875(10) 0.0237(7) Uani d . . . 1.0 . .
H H37 -0.262549 0.693127 0.645127 0.028 Uiso calc U . R 1.0 . .
C C38 -0.2276(4) 0.6468(2) 0.79590(11) 0.0356(8) Uani d . . . 1.0 . .
H H38A -0.337153 0.668469 0.796469 0.053 Uiso calc U . R 1.0 . .
H H38B -0.151866 0.687262 0.808867 0.053 Uiso calc U . R 1.0 . .
H H38C -0.220114 0.59653 0.814084 0.053 Uiso calc U . R 1.0 . .
C C39 0.1581(4) 0.77843(17) 0.45966(10) 0.0224(7) Uani d . . . 1.0 . .
C C40 0.2615(4) 0.82940(18) 0.48539(11) 0.0243(7) Uani d . . . 1.0 . .
H H40 0.309474 0.81059 0.513543 0.029 Uiso calc U . R 1.0 . .
C C41 0.2940(4) 0.90660(19) 0.47006(11) 0.0275(7) Uani d . . . 1.0 . .
H H41 0.36553 0.940526 0.487657 0.033 Uiso calc U . R 1.0 . .
C C42 0.1233(4) 0.88911(19) 0.40570(11) 0.0279(7) Uani d . . . 1.0 . .
H H42 0.073842 0.910454 0.378335 0.033 Uiso calc U . R 1.0 . .
C C43 0.0882(4) 0.81100(18) 0.41939(11) 0.0264(7) Uani d . . . 1.0 . .
H H43 0.015334 0.778748 0.401192 0.032 Uiso calc U . R 1.0 . .
C C44 0.2686(5) 1.0177(2) 0.41348(13) 0.0367(9) Uani d . . . 1.0 . .
H H44A 0.288808 1.01456 0.380684 0.055 Uiso calc U . R 1.0 . .
H H44B 0.365393 1.037474 0.430207 0.055 Uiso calc U . R 1.0 . .
H H44C 0.179473 1.055392 0.418252 0.055 Uiso calc U . R 1.0 . .
O O7 0.359(5) 0.6106(18) 0.2593(13) 0.068(9) Uani d U P D 0.1 B 1
H H7A 0.26(2) 0.60(2) 0.243(11) 0.102 Uiso d U P D 0.1 C 1
H H7B 0.34(4) 0.655(14) 0.280(9) 0.102 Uiso d U P D 0.1 D 1
O O7A 0.3084(14) 0.5634(8) 0.2335(4) 0.073(3) Uani d U P D 0.3 E 2
H H7C 0.32(2) 0.5053(18) 0.236(6) 0.109 Uiso d U P D 0.3 F 2
H H7D 0.370(18) 0.578(8) 0.208(4) 0.091 Uiso d U P D 0.3 G 2
O O8 0.5796(5) 0.6499(2) 0.25833(12) 0.0581(9) Uani d . P D 0.85 . .
H H8A 0.686(2) 0.652(4) 0.2727(16) 0.087 Uiso d U P D 0.85 . .
H H8B 0.513(5) 0.671(4) 0.2820(13) 0.087 Uiso d U P D 0.85 . .
O O9 0.5970(4) 0.64463(18) 0.16334(11) 0.0589(8) Uani d . . D 1.0 . .
H H9A 0.4826(18) 0.638(3) 0.1672(19) 0.088 Uiso d U . D 1.0 . .
H H9B 0.644(7) 0.616(12) 0.189(4) 0.55(15) Uiso d . . D 1.0 . .
O O10 0.9407(4) 0.63955(18) 0.17811(11) 0.0626(9) Uani d . . D 1.0 . .
H H10A 0.854(3) 0.600(2) 0.1771(19) 0.094 Uiso d U . D 1.0 . .
H H10B 1.034(3) 0.607(2) 0.1721(19) 0.094 Uiso d U . D 1.0 . .
O O11 0.9253(5) 0.6445(2) 0.27532(11) 0.0747(10) Uani d . . D 1.0 . .
H H11A 1.0411(19) 0.653(4) 0.2724(17) 0.112 Uiso d U . D 1.0 . .
H H11B 0.893(6) 0.631(4) 0.2440(8) 0.112 Uiso d U . D 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 . 1.961(2) ?
Ni1 N1 3_675 1.961(2) ?
Ni1 N2 3_675 1.963(2) ?
Ni1 N2 . 1.963(2) ?
S1_1 O1A_1 . 1.415(13) ?
S1_1 O1_1 . 1.450(3) ?
S1_1 O2_1 . 1.451(3) ?
S1_1 O3A_1 . 1.452(13) ?
S1_1 O3_1 . 1.457(3) ?
S1_1 O2A_1 . 1.462(13) ?
S1_1 C20 . 1.785(3) ?
S2 O5 . 1.445(3) ?
S2 O6 . 1.452(3) ?
S2 O4 . 1.452(3) ?
S2 C13 . 1.786(3) ?
N1 C1 . 1.384(4) ?
N1 C4 . 1.391(4) ?
N2 C9 . 1.388(4) ?
N2 C6 . 1.395(4) ?
C1 C16 3_675 1.395(4) ?
C1 C2 . 1.427(4) ?
C2 C3 . 1.341(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.430(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.395(4) ?
C5 C6 . 1.389(4) ?
C5 C10 . 1.499(4) ?
C6 C7 . 1.436(4) ?
C7 C8 . 1.340(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.437(4) ?
C8 H8 . 0.95 ?
C9 C16 . 1.390(4) ?
C10 C15 . 1.402(4) ?
C10 C11 . 1.403(4) ?
C11 C12 . 1.388(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(5) ?
C14 C15 . 1.384(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.496(4) ?
C17 C22 . 1.400(4) ?
C17 C18 . 1.400(4) ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.395(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.380(5) ?
C21 C22 . 1.386(4) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
N3 C26 . 1.369(4) ?
N3 C23 . 1.373(4) ?
N3 H3A . 0.79(8) ?
N4 C31 . 1.373(4) ?
N4 C28 . 1.376(4) ?
N4 H4 . 0.80(7) ?
N5 C35 . 1.343(4) ?
N5 C36 . 1.347(4) ?
N5 C38 . 1.479(4) ?
N6 C42 . 1.336(4) ?
N6 C41 . 1.344(4) ?
N6 C44 . 1.488(4) ?
C23 C32 3_566 1.411(4) ?
C23 C24 . 1.441(4) ?
C24 C25 . 1.350(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.444(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.412(4) ?
C27 C28 . 1.401(4) ?
C27 C33 . 1.489(4) ?
C28 C29 . 1.445(4) ?
C29 C30 . 1.343(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.449(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.403(4) ?
C32 C39 . 1.494(4) ?
C33 C37 . 1.399(4) ?
C33 C34 . 1.405(4) ?
C34 C35 . 1.371(4) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C37 . 1.371(4) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C43 . 1.396(4) ?
C39 C40 . 1.396(4) ?
C40 C41 . 1.372(4) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 C43 . 1.375(4) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
O7 H7A . 0.958(11) ?
O7 H7B . 0.959(11) ?
O7A H7C . 0.958(10) ?
O7A H7D . 0.959(11) ?
O8 H8A . 0.969(10) ?
O8 H8B . 0.964(10) ?
O9 H9A . 0.970(10) ?
O9 H9B . 0.963(10) ?
O10 H10A . 0.967(10) ?
O10 H10B . 0.963(10) ?
O11 H11A . 0.983(10) ?
O11 H11B . 0.968(10) ?

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
N1 Ni1 N1 . 3_675 180.0 ?
N1 Ni1 N2 . 3_675 89.86(10) ?
N1 Ni1 N2 3_675 3_675 90.15(10) ?
N1 Ni1 N2 . . 90.14(10) ?
N1 Ni1 N2 3_675 . 89.85(10) ?
N2 Ni1 N2 3_675 . 180.00(19) ?
O1_1 S1_1 O2_1 . . 112.60(18) ?
O1A_1 S1_1 O3A_1 . . 114.0(11) ?
O1_1 S1_1 O3_1 . . 115.21(18) ?
O2_1 S1_1 O3_1 . . 110.25(19) ?
O1A_1 S1_1 O2A_1 . . 113.9(11) ?
O3A_1 S1_1 O2A_1 . . 111.5(11) ?
O1A_1 S1_1 C20 . . 107.3(8) ?
O1_1 S1_1 C20 . . 106.59(16) ?
O2_1 S1_1 C20 . . 106.46(16) ?
O3A_1 S1_1 C20 . . 105.3(8) ?
O3_1 S1_1 C20 . . 104.99(17) ?
O2A_1 S1_1 C20 . . 103.7(8) ?
O5 S2 O6 . . 113.25(15) ?
O5 S2 O4 . . 113.67(16) ?
O6 S2 O4 . . 112.05(17) ?
O5 S2 C13 . . 106.24(15) ?
O6 S2 C13 . . 105.14(15) ?
O4 S2 C13 . . 105.61(14) ?
C1 N1 C4 . . 103.8(2) ?
C1 N1 Ni1 . . 128.19(19) ?
C4 N1 Ni1 . . 128.0(2) ?
C9 N2 C6 . . 104.3(2) ?
C9 N2 Ni1 . . 127.93(19) ?
C6 N2 Ni1 . . 127.8(2) ?
N1 C1 C16 . 3_675 125.7(3) ?
N1 C1 C2 . . 110.9(2) ?
C16 C1 C2 3_675 . 123.4(3) ?
C3 C2 C1 . . 107.4(3) ?
C3 C2 H2 . . 126.3 ?
C1 C2 H2 . . 126.3 ?
C2 C3 C4 . . 106.9(3) ?
C2 C3 H3 . . 126.6 ?
C4 C3 H3 . . 126.6 ?
N1 C4 C5 . . 125.7(3) ?
N1 C4 C3 . . 110.9(3) ?
C5 C4 C3 . . 123.4(3) ?
C6 C5 C4 . . 122.2(3) ?
C6 C5 C10 . . 119.5(3) ?
C4 C5 C10 . . 118.2(3) ?
C5 C6 N2 . . 125.9(3) ?
C5 C6 C7 . . 123.8(3) ?
N2 C6 C7 . . 110.4(3) ?
C8 C7 C6 . . 107.4(3) ?
C8 C7 H7 . . 126.3 ?
C6 C7 H7 . . 126.3 ?
C7 C8 C9 . . 107.3(3) ?
C7 C8 H8 . . 126.3 ?
C9 C8 H8 . . 126.3 ?
N2 C9 C16 . . 126.0(3) ?
N2 C9 C8 . . 110.6(3) ?
C16 C9 C8 . . 123.4(3) ?
C15 C10 C11 . . 117.7(3) ?
C15 C10 C5 . . 122.0(3) ?
C11 C10 C5 . . 120.3(3) ?
C12 C11 C10 . . 121.1(3) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C13 . . 119.9(3) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 120.1(3) ?
C14 C13 S2 . . 119.8(2) ?
C12 C13 S2 . . 120.1(2) ?
C15 C14 C13 . . 119.7(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C10 . . 121.5(3) ?
C14 C15 H15 . . 119.2 ?
C10 C15 H15 . . 119.2 ?
C9 C16 C1 . 3_675 122.0(3) ?
C9 C16 C17 . . 119.4(3) ?
C1 C16 C17 3_675 . 118.6(3) ?
C22 C17 C18 . . 117.6(3) ?
C22 C17 C16 . . 120.7(3) ?
C18 C17 C16 . . 121.8(3) ?
C19 C18 C17 . . 121.7(3) ?
C19 C18 H18 . . 119.2 ?
C17 C18 H18 . . 119.2 ?
C18 C19 C20 . . 119.0(3) ?
C18 C19 H19 . . 120.5 ?
C20 C19 H19 . . 120.5 ?
C21 C20 C19 . . 120.7(3) ?
C21 C20 S1_1 . . 119.8(3) ?
C19 C20 S1_1 . . 119.6(3) ?
C20 C21 C22 . . 119.7(3) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C21 C22 C17 . . 121.4(3) ?
C21 C22 H22 . . 119.3 ?
C17 C22 H22 . . 119.3 ?
C26 N3 C23 . . 107.5(3) ?
C26 N3 H3A . . 127.(5) ?
C23 N3 H3A . . 125.(5) ?
C31 N4 C28 . . 107.6(2) ?
C31 N4 H4 . . 130.(5) ?
C28 N4 H4 . . 123.(5) ?
C35 N5 C36 . . 119.8(3) ?
C35 N5 C38 . . 120.2(3) ?
C36 N5 C38 . . 120.0(3) ?
C42 N6 C41 . . 120.4(3) ?
C42 N6 C44 . . 119.0(3) ?
C41 N6 C44 . . 120.5(3) ?
N3 C23 C32 . 3_566 126.1(3) ?
N3 C23 C24 . . 108.9(3) ?
C32 C23 C24 3_566 . 125.0(3) ?
C25 C24 C23 . . 107.3(3) ?
C25 C24 H24 . . 126.3 ?
C23 C24 H24 . . 126.3 ?
C24 C25 C26 . . 107.4(3) ?
C24 C25 H25 . . 126.3 ?
C26 C25 H25 . . 126.3 ?
N3 C26 C27 . . 125.6(3) ?
N3 C26 C25 . . 108.8(3) ?
C27 C26 C25 . . 125.6(3) ?
C28 C27 C26 . . 124.8(3) ?
C28 C27 C33 . . 118.8(3) ?
C26 C27 C33 . . 116.4(3) ?
N4 C28 C27 . . 125.1(3) ?
N4 C28 C29 . . 108.7(3) ?
C27 C28 C29 . . 126.3(3) ?
C30 C29 C28 . . 107.6(3) ?
C30 C29 H29 . . 126.2 ?
C28 C29 H29 . . 126.2 ?
C29 C30 C31 . . 107.6(3) ?
C29 C30 H30 . . 126.2 ?
C31 C30 H30 . . 126.2 ?
N4 C31 C32 . . 126.2(3) ?
N4 C31 C30 . . 108.6(3) ?
C32 C31 C30 . . 125.3(3) ?
C31 C32 C23 . 3_566 126.9(3) ?
C31 C32 C39 . . 117.6(3) ?
C23 C32 C39 3_566 . 115.5(3) ?
C37 C33 C34 . . 116.4(3) ?
C37 C33 C27 . . 123.0(3) ?
C34 C33 C27 . . 120.6(3) ?
C35 C34 C33 . . 120.6(3) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
N5 C35 C34 . . 121.2(3) ?
N5 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
N5 C36 C37 . . 121.3(3) ?
N5 C36 H36 . . 119.3 ?
C37 C36 H36 . . 119.3 ?
C36 C37 C33 . . 120.6(3) ?
C36 C37 H37 . . 119.7 ?
C33 C37 H37 . . 119.7 ?
N5 C38 H38A . . 109.5 ?
N5 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
N5 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C43 C39 C40 . . 116.8(3) ?
C43 C39 C32 . . 120.4(3) ?
C40 C39 C32 . . 122.8(3) ?
C41 C40 C39 . . 120.1(3) ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
N6 C41 C40 . . 121.3(3) ?
N6 C41 H41 . . 119.4 ?
C40 C41 H41 . . 119.4 ?
N6 C42 C43 . . 120.4(3) ?
N6 C42 H42 . . 119.8 ?
C43 C42 H42 . . 119.8 ?
C42 C43 C39 . . 120.9(3) ?
C42 C43 H43 . . 119.5 ?
C39 C43 H43 . . 119.5 ?
N6 C44 H44A . . 109.5 ?
N6 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
N6 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
H7A O7 H7B . . 104.4(16) ?
H7C O7A H7D . . 104.3(15) ?
H8A O8 H8B . . 102.8(14) ?
H9A O9 H9B . . 103.0(15) ?
H10A O10 H10B . . 103.5(14) ?
H11A O11 H11B . . 101.1(14) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C1 C16 . . . 3_675 175.2(3) ?
Ni1 N1 C1 C16 . . . 3_675 -7.4(4) ?
C4 N1 C1 C2 . . . . -3.8(3) ?
Ni1 N1 C1 C2 . . . . 173.6(2) ?
N1 C1 C2 C3 . . . . 2.4(4) ?
C16 C1 C2 C3 3_675 . . . -176.5(3) ?
C1 C2 C3 C4 . . . . 0.0(3) ?
C1 N1 C4 C5 . . . . -177.5(3) ?
Ni1 N1 C4 C5 . . . . 5.1(4) ?
C1 N1 C4 C3 . . . . 3.8(3) ?
Ni1 N1 C4 C3 . . . . -173.6(2) ?
C2 C3 C4 N1 . . . . -2.4(4) ?
C2 C3 C4 C5 . . . . 178.8(3) ?
N1 C4 C5 C6 . . . . -7.5(5) ?
C3 C4 C5 C6 . . . . 171.1(3) ?
N1 C4 C5 C10 . . . . 171.7(3) ?
C3 C4 C5 C10 . . . . -9.7(4) ?
C4 C5 C6 N2 . . . . 4.7(5) ?
C10 C5 C6 N2 . . . . -174.5(3) ?
C4 C5 C6 C7 . . . . -174.8(3) ?
C10 C5 C6 C7 . . . . 6.0(5) ?
C9 N2 C6 C5 . . . . -179.6(3) ?
Ni1 N2 C6 C5 . . . . 0.2(4) ?
C9 N2 C6 C7 . . . . 0.0(3) ?
Ni1 N2 C6 C7 . . . . 179.8(2) ?
C5 C6 C7 C8 . . . . 178.3(3) ?
N2 C6 C7 C8 . . . . -1.3(4) ?
C6 C7 C8 C9 . . . . 2.0(3) ?
C6 N2 C9 C16 . . . . -177.1(3) ?
Ni1 N2 C9 C16 . . . . 3.1(4) ?
C6 N2 C9 C8 . . . . 1.3(3) ?
Ni1 N2 C9 C8 . . . . -178.5(2) ?
C7 C8 C9 N2 . . . . -2.2(3) ?
C7 C8 C9 C16 . . . . 176.3(3) ?
C6 C5 C10 C15 . . . . -54.7(4) ?
C4 C5 C10 C15 . . . . 126.0(3) ?
C6 C5 C10 C11 . . . . 125.5(3) ?
C4 C5 C10 C11 . . . . -53.7(4) ?
C15 C10 C11 C12 . . . . -0.9(5) ?
C5 C10 C11 C12 . . . . 178.9(3) ?
C10 C11 C12 C13 . . . . -0.1(5) ?
C11 C12 C13 C14 . . . . 1.2(5) ?
C11 C12 C13 S2 . . . . -177.0(2) ?
O5 S2 C13 C14 . . . . 114.3(3) ?
O6 S2 C13 C14 . . . . -6.0(3) ?
O4 S2 C13 C14 . . . . -124.6(3) ?
O5 S2 C13 C12 . . . . -67.4(3) ?
O6 S2 C13 C12 . . . . 172.2(3) ?
O4 S2 C13 C12 . . . . 53.6(3) ?
C12 C13 C14 C15 . . . . -1.2(5) ?
S2 C13 C14 C15 . . . . 177.1(3) ?
C13 C14 C15 C10 . . . . 0.1(5) ?
C11 C10 C15 C14 . . . . 0.9(5) ?
C5 C10 C15 C14 . . . . -178.9(3) ?
N2 C9 C16 C1 . . . 3_675 1.4(5) ?
C8 C9 C16 C1 . . . 3_675 -176.8(3) ?
N2 C9 C16 C17 . . . . -177.4(3) ?
C8 C9 C16 C17 . . . . 4.4(4) ?
C9 C16 C17 C22 . . . . 126.9(3) ?
C1 C16 C17 C22 3_675 . . . -51.9(4) ?
C9 C16 C17 C18 . . . . -52.5(4) ?
C1 C16 C17 C18 3_675 . . . 128.6(3) ?
C22 C17 C18 C19 . . . . -0.6(5) ?
C16 C17 C18 C19 . . . . 178.8(3) ?
C17 C18 C19 C20 . . . . 0.9(5) ?
C18 C19 C20 C21 . . . . 0.2(5) ?
C18 C19 C20 S1_1 . . . . -179.1(3) ?
O1A_1 S1_1 C20 C21 . . . . -35.2(14) ?
O1_1 S1_1 C20 C21 . . . . 140.9(3) ?
O2_1 S1_1 C20 C21 . . . . -98.7(3) ?
O3A_1 S1_1 C20 C21 . . . . -157.1(16) ?
O3_1 S1_1 C20 C21 . . . . 18.3(3) ?
O2A_1 S1_1 C20 C21 . . . . 85.7(16) ?
O1A_1 S1_1 C20 C19 . . . . 144.0(14) ?
O1_1 S1_1 C20 C19 . . . . -39.8(3) ?
O2_1 S1_1 C20 C19 . . . . 80.6(3) ?
O3A_1 S1_1 C20 C19 . . . . 22.2(17) ?
O3_1 S1_1 C20 C19 . . . . -162.5(3) ?
O2A_1 S1_1 C20 C19 . . . . -95.0(16) ?
C19 C20 C21 C22 . . . . -1.4(5) ?
S1_1 C20 C21 C22 . . . . 177.8(2) ?
C20 C21 C22 C17 . . . . 1.6(5) ?
C18 C17 C22 C21 . . . . -0.6(5) ?
C16 C17 C22 C21 . . . . 179.9(3) ?
C26 N3 C23 C32 . . . 3_566 -177.9(3) ?
C26 N3 C23 C24 . . . . 2.4(3) ?
N3 C23 C24 C25 . . . . -1.7(4) ?
C32 C23 C24 C25 3_566 . . . 178.6(3) ?
C23 C24 C25 C26 . . . . 0.3(4) ?
C23 N3 C26 C27 . . . . 178.5(3) ?
C23 N3 C26 C25 . . . . -2.2(3) ?
C24 C25 C26 N3 . . . . 1.1(4) ?
C24 C25 C26 C27 . . . . -179.5(3) ?
N3 C26 C27 C28 . . . . 7.4(5) ?
C25 C26 C27 C28 . . . . -171.8(3) ?
N3 C26 C27 C33 . . . . -171.0(3) ?
C25 C26 C27 C33 . . . . 9.7(5) ?
C31 N4 C28 C27 . . . . -179.0(3) ?
C31 N4 C28 C29 . . . . 0.1(3) ?
C26 C27 C28 N4 . . . . -5.1(5) ?
C33 C27 C28 N4 . . . . 173.4(3) ?
C26 C27 C28 C29 . . . . 176.0(3) ?
C33 C27 C28 C29 . . . . -5.5(5) ?
N4 C28 C29 C30 . . . . 0.4(3) ?
C27 C28 C29 C30 . . . . 179.5(3) ?
C28 C29 C30 C31 . . . . -0.7(3) ?
C28 N4 C31 C32 . . . . -179.5(3) ?
C28 N4 C31 C30 . . . . -0.5(3) ?
C29 C30 C31 N4 . . . . 0.8(4) ?
C29 C30 C31 C32 . . . . 179.8(3) ?
N4 C31 C32 C23 . . . 3_566 -3.2(5) ?
C30 C31 C32 C23 . . . 3_566 178.0(3) ?
N4 C31 C32 C39 . . . . 174.1(3) ?
C30 C31 C32 C39 . . . . -4.7(5) ?
C28 C27 C33 C37 . . . . 52.5(4) ?
C26 C27 C33 C37 . . . . -128.9(3) ?
C28 C27 C33 C34 . . . . -128.2(3) ?
C26 C27 C33 C34 . . . . 50.4(4) ?
C37 C33 C34 C35 . . . . 2.1(5) ?
C27 C33 C34 C35 . . . . -177.3(3) ?
C36 N5 C35 C34 . . . . -1.5(5) ?
C38 N5 C35 C34 . . . . 176.8(3) ?
C33 C34 C35 N5 . . . . -0.3(5) ?
C35 N5 C36 C37 . . . . 1.5(5) ?
C38 N5 C36 C37 . . . . -176.8(3) ?
N5 C36 C37 C33 . . . . 0.4(5) ?
C34 C33 C37 C36 . . . . -2.1(4) ?
C27 C33 C37 C36 . . . . 177.3(3) ?
C31 C32 C39 C43 . . . . -125.2(3) ?
C23 C32 C39 C43 3_566 . . . 52.3(4) ?
C31 C32 C39 C40 . . . . 54.2(4) ?
C23 C32 C39 C40 3_566 . . . -128.3(3) ?
C43 C39 C40 C41 . . . . -1.9(5) ?
C32 C39 C40 C41 . . . . 178.7(3) ?
C42 N6 C41 C40 . . . . 1.2(5) ?
C44 N6 C41 C40 . . . . -177.3(3) ?
C39 C40 C41 N6 . . . . 0.8(5) ?
C41 N6 C42 C43 . . . . -1.8(5) ?
C44 N6 C42 C43 . . . . 176.6(3) ?
N6 C42 C43 C39 . . . . 0.6(5) ?
C40 C39 C43 C42 . . . . 1.3(5) ?
C32 C39 C43 C42 . . . . -179.3(3) ?



# start Validation Reply Form
_vrf_RADNT01_NiTspp              
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: Gallium K\a radiation used. Wavelength 1.34139 \%A as given by Bearden.
;
_vrf_PLAT213_NiTspp              
;
PROBLEM: Atom O1A_1           has ADP max/min Ratio .....        4.0 prolat
RESPONSE: Low occupancy (6%) disordered Sulfonate group
;
_vrf_PLAT223_NiTspp              
;
PROBLEM: Solv./Anion Resd 4   H   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: These are disordered water molecules with estimated occupancies.
;
_vrf_PLAT415_NiTspp              
;
PROBLEM: Short Inter D-H..H-X       H21    ..  H7C     ..       2.13 Ang.  
RESPONSE: Tightly packed porphyrin compound 
;
_vrf_PLAT911_NiTspp              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          4 Report
RESPONSE: rejected during data reduction
;
_vrf_PLAT976_NiTspp              
;
PROBLEM: Check Calcd Residual Density  0.42A From     O11      -0.47 eA-3  
RESPONSE: Cluster of disordered Water molecules with estimated intensities.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Ionic self assembly from solution (ISA)'
