# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a20150133_ea630
_database_code_depnum_ccdc_archive 'CCDC 1478740'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;

_audit_creation_date             2016-05-06T13:02:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_formula_moiety         'C96 H48 N8 Ni5 O20, O'
_chemical_formula_sum            'C96 H48 N8 Ni5 O21'
_chemical_formula_weight         1942.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.640(4)
_cell_length_b                   33.509(2)
_cell_length_c                   16.6141(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.793(14)
_cell_angle_gamma                90
_cell_volume                     9538(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3631
_cell_measurement_theta_min      2.5775
_cell_measurement_theta_max      89.6106
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.1225
_exptl_crystal_size_mid          0.1098
_exptl_crystal_size_min          0.0229
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_meas      1.546(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_F_000             988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 -15 -5 0.0604 -4.0312 -15.0012 -4.9903 0.6335 -0.4035 0.5929
11 -1 -4 0.0246 11.0572 -1.0282 -4.0718 -0.7970 -0.5617 0.0940
11 -1 -2 0.0214 11.0593 -1.0272 -2.0679 -0.7856 -0.5576 -0.0971
-11 1 3 0.0016 -11.0583 1.0277 3.0698 0.7913 0.5596 0.0015
1 0 10 0.0524 1.0158 0.0027 10.0138 -0.0159 -0.0264 -0.9818
-4 -16 7 0.0605 -4.0192 -15.9957 7.0330 0.7263 -0.4178 -0.5530
-5 -19 0 0.0633 -5.0327 -18.9985 0.0243 0.8335 -0.5014 0.1441
4 18 -5 0.0390 4.0218 17.9978 -5.0286 -0.7645 0.4993 0.3606
-1 0 -10 0.0574 -1.0158 -0.0027 -10.0138 0.0159 0.0264 0.9818
11 -1 -3 0.0213 11.0583 -1.0277 -3.0698 -0.7913 -0.5596 -0.0015
5 20 -1 0.0377 5.0319 19.9986 -1.0260 -0.8639 0.5380 -0.0492

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.977

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.0722603
_diffrn_orient_matrix_ub_12      -0.024722
_diffrn_orient_matrix_ub_13      0.0057518
_diffrn_orient_matrix_ub_21      -0.0464405
_diffrn_orient_matrix_ub_22      0.0386938
_diffrn_orient_matrix_ub_23      0.002061
_diffrn_orient_matrix_ub_31      -0.0266641
_diffrn_orient_matrix_ub_32      -0.0006444
_diffrn_orient_matrix_ub_33      -0.0953359
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.101
_diffrn_reflns_number            53209
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_full        65
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_reflns_number_total             7925
_reflns_number_gt                3407
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.072 0.088 -0.031 6440 2422 'DMF and water of crystallisation'
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7925
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2522
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5918(4) 0.27603(14) 0.6625(3) 0.097(2) Uani 1 1 d . . .
C2 C 0.6283(5) 0.26406(17) 0.7434(4) 0.122(3) Uani 1 1 d . . .
H2 H 0.6606 0.2801 0.785 0.147 Uiso 1 1 calc R . .
C3 C 0.6088(6) 0.22519(15) 0.7509(4) 0.136(4) Uani 1 1 d . . .
H3 H 0.6183 0.2095 0.7999 0.164 Uiso 1 1 calc R . .
C4 C 0.5705(4) 0.21305(14) 0.6682(3) 0.098(2) Uani 1 1 d . . .
C5 C 0.5494(6) 0.17315(14) 0.6485(4) 0.137(4) Uani 1 1 d . . .
C6 C 0.4818(5) 0.16213(13) 0.4326(3) 0.112(3) Uani 1 1 d . . .
C7 C 0.4873(5) 0.12057(13) 0.4600(4) 0.133(4) Uani 1 1 d . . .
H7 H 0.4745 0.0977 0.4255 0.16 Uiso 1 1 calc R . .
C8 C 0.5595(5) 0.14125(15) 0.7182(4) 0.106(3) Uani 1 1 d . . .
C9 C 0.4939(5) 0.12609(19) 0.7419(4) 0.120(3) Uani 1 1 d . . .
H9 H 0.4424 0.1347 0.7167 0.144 Uiso 1 1 calc R . .
C10 C 0.6309(6) 0.12942(15) 0.7575(4) 0.138(4) Uani 1 1 d . . .
H10 H 0.6742 0.1417 0.7429 0.166 Uiso 1 1 calc R . .
C11 C 0.6456(5) 0.10049(17) 0.8179(4) 0.101(2) Uani 1 1 d . . .
H11 H 0.697 0.0911 0.8411 0.121 Uiso 1 1 calc R . .
C12 C 0.5787(5) 0.08504(14) 0.8444(4) 0.106(3) Uani 1 1 d . . .
C13 C 0.9064(4) 0.55429(15) 1.0924(3) 0.0747(15) Uani 1 1 d . . .
C14 C 0.5901(6) 0.3152(2) 0.6342(5) 0.1399(14) Uani 1 1 d . . .
C15 C 0.6343(6) 0.3460(2) 0.6910(5) 0.1399(14) Uani 1 1 d . . .
C16 C 0.6011(6) 0.3699(2) 0.7412(5) 0.1399(14) Uani 1 1 d . . .
H16 H 0.5475 0.3672 0.7416 0.168 Uiso 1 1 calc R . .
C17 C 0.6484(6) 0.39828(19) 0.7914(5) 0.1399(14) Uani 1 1 d . . .
H17 H 0.6272 0.414 0.8283 0.168 Uiso 1 1 calc R . .
C18 C 0.7294(6) 0.4041(2) 0.7882(5) 0.1399(14) Uani 1 1 d . . .
C19 C 0.7112(6) 0.34974(19) 0.6894(5) 0.1399(14) Uani 1 1 d . . .
H19 H 0.733 0.3336 0.6537 0.168 Uiso 1 1 calc R . .
C20 C 0.7596(6) 0.37962(19) 0.7445(5) 0.1399(14) Uani 1 1 d . . .
H20 H 0.8141 0.3808 0.7478 0.168 Uiso 1 1 calc R . .
C21 C 0.7737(6) 0.43601(17) 0.8425(5) 0.121(3) Uani 1 1 d . . .
C22 C 0.5424(5) 0.32708(12) 0.5606(3) 0.125(3) Uani 1 1 d . . .
C23 C 0.5256(6) 0.36877(15) 0.5371(4) 0.155(4) Uani 1 1 d . . .
H23 H 0.5469 0.3916 0.5684 0.186 Uiso 1 1 calc R . .
C24 C 0.5086(5) 0.09860(16) 0.8025(4) 0.111(3) Uani 1 1 d . . .
H24 H 0.4644 0.0875 0.8175 0.134 Uiso 1 1 calc R . .
N1 N 0.5583(4) 0.24449(10) 0.6149(3) 0.119(3) Uani 1 1 d . . .
N2 N 0.5 0.18703(15) 0.5 0.085(2) Uani 1 2 d S . .
N3 N 0.5 0.30178(13) 0.5 0.088(2) Uani 1 2 d S . .
O1 O 0.8415(4) 0.54377(10) 1.0561(3) 0.127(2) Uani 1 1 d . . .
O2 O 0.9672(4) 0.54371(12) 1.0716(3) 0.1081(16) Uani 1 1 d . . .
O3 O 0.7427(3) 0.45606(11) 0.8878(3) 0.1148(19) Uani 1 1 d . . .
O4 O 0.8431(4) 0.43958(18) 0.8346(5) 0.170(3) Uani 1 1 d . . .
O5 O 0.8939(4) 0.5 0.9224(3) 0.102(2) Uani 1 2 d S . .
O6 O 0.6990(4) 0.5 1.0164(3) 0.0885(18) Uani 1 2 d S . .
Ni1 Ni 0.5 0.24442(3) 0.5 0.1003(7) Uani 1 2 d S . .
Ni2 Ni 1 0.5 1 0.0996(9) Uani 1 4 d S . .
Ni3 Ni 0.79685(11) 0.5 0.97305(8) 0.1135(8) Uani 1 2 d S . .
O7 O 0.5 0.5 1 0.207(7) Uiso 1 4 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
C1 N1 1.367(6) . ?
C1 C14 1.393(9) . ?
C1 C2 1.403(7) . ?
C2 C3 1.361(8) . ?
C2 H2 0.95 . ?
C3 C4 1.436(7) . ?
C3 H3 0.95 . ?
C4 N1 1.360(7) . ?
C4 C5 1.405(7) . ?
C5 C6 1.379(7) 2_656 ?
C5 C8 1.554(8) . ?
C6 N2 1.372(6) . ?
C6 C5 1.379(7) 2_656 ?
C6 C7 1.461(6) . ?
C7 C7 1.298(11) 2_656 ?
C7 H7 0.95 . ?
C8 C10 1.333(11) . ?
C8 C9 1.404(12) . ?
C9 C24 1.344(8) . ?
C9 H9 0.95 . ?
C10 C11 1.374(8) . ?
C10 H10 0.95 . ?
C11 C12 1.450(11) . ?
C11 H11 0.95 . ?
C12 C24 1.346(10) . ?
C12 C13 1.450(8) 4_647 ?
C13 O1 1.212(8) . ?
C13 O2 1.252(8) . ?
C13 C12 1.450(8) 4_657 ?
C14 C22 1.368(9) . ?
C14 C15 1.487(9) . ?
C15 C19 1.369(14) . ?
C15 C16 1.384(13) . ?
C16 C17 1.402(9) . ?
C16 H16 0.95 . ?
C17 C18 1.457(14) . ?
C17 H17 0.95 . ?
C18 C20 1.291(12) . ?
C18 C21 1.494(8) . ?
C19 C20 1.483(9) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 O3 1.231(10) . ?
C21 O4 1.267(12) . ?
C22 N3 1.390(6) . ?
C22 C23 1.462(6) . ?
C23 C23 1.344(11) 2_656 ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
N1 Ni1 1.940(4) . ?
N2 C6 1.372(6) 2_656 ?
N2 Ni1 1.923(5) . ?
N3 C22 1.390(6) 2_656 ?
N3 Ni1 1.922(5) . ?
O1 Ni3 2.039(4) . ?
O2 Ni2 2.056(5) . ?
O3 Ni3 2.107(4) . ?
O5 Ni2 2.004(5) . ?
O5 Ni3 2.080(8) . ?
O6 Ni3 2.022(7) . ?
Ni1 N1 1.940(4) 2_656 ?
Ni2 O5 2.004(5) 5_767 ?
Ni2 O2 2.056(5) 6_565 ?
Ni2 O2 2.056(5) 5_767 ?
Ni2 O2 2.056(5) 2_757 ?
Ni3 O1 2.039(4) 6_565 ?
Ni3 O3 2.107(4) 6_565 ?

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
N1 C1 C14 124.2(5) . . ?
N1 C1 C2 111.7(4) . . ?
C14 C1 C2 124.1(5) . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 104.8(5) . . ?
C2 C3 H3 127.6 . . ?
C4 C3 H3 127.6 . . ?
N1 C4 C5 126.4(4) . . ?
N1 C4 C3 111.6(4) . . ?
C5 C4 C3 122.0(5) . . ?
C6 C5 C4 120.3(5) 2_656 . ?
C6 C5 C8 119.4(4) 2_656 . ?
C4 C5 C8 120.3(5) . . ?
N2 C6 C5 126.6(4) . 2_656 ?
N2 C6 C7 109.9(4) . . ?
C5 C6 C7 122.7(4) 2_656 . ?
C7 C7 C6 107.5(3) 2_656 . ?
C7 C7 H7 126.3 2_656 . ?
C6 C7 H7 126.3 . . ?
C10 C8 C9 120.0(6) . . ?
C10 C8 C5 119.8(9) . . ?
C9 C8 C5 120.2(7) . . ?
C24 C9 C8 115.7(7) . . ?
C24 C9 H9 122.1 . . ?
C8 C9 H9 122.1 . . ?
C8 C10 C11 124.1(9) . . ?
C8 C10 H10 118 . . ?
C11 C10 H10 118 . . ?
C10 C11 C12 116.6(7) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 H11 121.7 . . ?
C24 C12 C13 126.9(8) . 4_647 ?
C24 C12 C11 115.9(6) . . ?
C13 C12 C11 117.0(6) 4_647 . ?
O1 C13 O2 123.4(6) . . ?
O1 C13 C12 123.5(8) . 4_657 ?
O2 C13 C12 112.4(6) . 4_657 ?
C22 C14 C1 122.3(6) . . ?
C22 C14 C15 118.9(6) . . ?
C1 C14 C15 118.3(7) . . ?
C19 C15 C16 121.6(7) . . ?
C19 C15 C14 115.1(9) . . ?
C16 C15 C14 123.3(10) . . ?
C15 C16 C17 118.3(10) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C20 C18 C17 118.5(7) . . ?
C20 C18 C21 124.6(11) . . ?
C17 C18 C21 116.7(9) . . ?
C15 C19 C20 118.5(9) . . ?
C15 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C18 C20 C19 121.4(10) . . ?
C18 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O3 C21 O4 126.3(6) . . ?
O3 C21 C18 121.0(10) . . ?
O4 C21 C18 112.6(9) . . ?
C14 C22 N3 125.5(4) . . ?
C14 C22 C23 123.9(5) . . ?
N3 C22 C23 110.5(4) . . ?
C23 C23 C22 107.1(3) 2_656 . ?
C23 C23 H23 126.5 2_656 . ?
C22 C23 H23 126.5 . . ?
C9 C24 C12 127.5(9) . . ?
C9 C24 H24 116.3 . . ?
C12 C24 H24 116.3 . . ?
C4 N1 C1 104.0(4) . . ?
C4 N1 Ni1 127.2(3) . . ?
C1 N1 Ni1 128.7(3) . . ?
C6 N2 C6 105.1(5) 2_656 . ?
C6 N2 Ni1 127.4(3) 2_656 . ?
C6 N2 Ni1 127.4(3) . . ?
C22 N3 C22 104.8(5) . 2_656 ?
C22 N3 Ni1 127.6(2) . . ?
C22 N3 Ni1 127.6(2) 2_656 . ?
C13 O1 Ni3 135.4(5) . . ?
C13 O2 Ni2 137.6(4) . . ?
C21 O3 Ni3 126.6(6) . . ?
Ni2 O5 Ni3 118.2(3) . . ?
N3 Ni1 N2 180.0000(10) . . ?
N3 Ni1 N1 89.93(10) . 2_656 ?
N2 Ni1 N1 90.07(10) . 2_656 ?
N3 Ni1 N1 89.93(10) . . ?
N2 Ni1 N1 90.07(10) . . ?
N1 Ni1 N1 179.9(2) 2_656 . ?
O5 Ni2 O5 180.0000(10) 5_767 . ?
O5 Ni2 O2 88.6(2) 5_767 6_565 ?
O5 Ni2 O2 91.4(2) . 6_565 ?
O5 Ni2 O2 91.4(2) 5_767 5_767 ?
O5 Ni2 O2 88.6(2) . 5_767 ?
O2 Ni2 O2 89.1(3) 6_565 5_767 ?
O5 Ni2 O2 88.6(2) 5_767 . ?
O5 Ni2 O2 91.4(2) . . ?
O2 Ni2 O2 90.9(3) 6_565 . ?
O2 Ni2 O2 180.000(2) 5_767 . ?
O5 Ni2 O2 91.4(2) 5_767 2_757 ?
O5 Ni2 O2 88.6(2) . 2_757 ?
O2 Ni2 O2 180.00(16) 6_565 2_757 ?
O2 Ni2 O2 90.9(3) 5_767 2_757 ?
O2 Ni2 O2 89.1(3) . 2_757 ?
O6 Ni3 O1 89.1(2) . . ?
O6 Ni3 O1 89.1(2) . 6_565 ?
O1 Ni3 O1 92.0(2) . 6_565 ?
O6 Ni3 O5 177.07(19) . . ?
O1 Ni3 O5 93.0(2) . . ?
O1 Ni3 O5 93.0(2) 6_565 . ?
O6 Ni3 O3 87.2(2) . . ?
O1 Ni3 O3 175.9(3) . . ?
O1 Ni3 O3 89.58(14) 6_565 . ?
O5 Ni3 O3 90.7(2) . . ?
O6 Ni3 O3 87.2(2) . 6_565 ?
O1 Ni3 O3 89.58(14) . 6_565 ?
O1 Ni3 O3 175.9(3) 6_565 6_565 ?
O5 Ni3 O3 90.7(2) . 6_565 ?
O3 Ni3 O3 88.6(2) . 6_565 ?

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
_geom_torsion_publ_flag
N1 C1 C2 C3 -8.3(11) . . . . ?
C14 C1 C2 C3 171.8(10) . . . . ?
C1 C2 C3 C4 9.2(10) . . . . ?
C2 C3 C4 N1 -7.7(11) . . . . ?
C2 C3 C4 C5 172.5(9) . . . . ?
N1 C4 C5 C6 5.2(15) . . . 2_656 ?
C3 C4 C5 C6 -175.1(9) . . . 2_656 ?
N1 C4 C5 C8 -173.6(9) . . . . ?
C3 C4 C5 C8 6.1(14) . . . . ?
N2 C6 C7 C7 -4.1(13) . . . 2_656 ?
C5 C6 C7 C7 -174.5(11) 2_656 . . 2_656 ?
C6 C5 C8 C10 110.6(9) 2_656 . . . ?
C4 C5 C8 C10 -70.6(11) . . . . ?
C6 C5 C8 C9 -71.9(11) 2_656 . . . ?
C4 C5 C8 C9 106.8(9) . . . . ?
C10 C8 C9 C24 -2.7(10) . . . . ?
C5 C8 C9 C24 179.9(5) . . . . ?
C9 C8 C10 C11 4.8(11) . . . . ?
C5 C8 C10 C11 -177.8(6) . . . . ?
C8 C10 C11 C12 -5.8(10) . . . . ?
C10 C11 C12 C24 4.8(9) . . . . ?
C10 C11 C12 C13 179.5(5) . . . 4_647 ?
N1 C1 C14 C22 12.4(16) . . . . ?
C2 C1 C14 C22 -167.7(10) . . . . ?
N1 C1 C14 C15 -175.3(9) . . . . ?
C2 C1 C14 C15 4.6(16) . . . . ?
C22 C14 C15 C19 -101.0(11) . . . . ?
C1 C14 C15 C19 86.4(12) . . . . ?
C22 C14 C15 C16 77.9(13) . . . . ?
C1 C14 C15 C16 -94.7(11) . . . . ?
C19 C15 C16 C17 -0.4(13) . . . . ?
C14 C15 C16 C17 -179.2(8) . . . . ?
C15 C16 C17 C18 3.2(12) . . . . ?
C16 C17 C18 C20 -7.4(13) . . . . ?
C16 C17 C18 C21 178.1(7) . . . . ?
C16 C15 C19 C20 1.4(13) . . . . ?
C14 C15 C19 C20 -179.7(7) . . . . ?
C17 C18 C20 C19 8.5(13) . . . . ?
C21 C18 C20 C19 -177.5(7) . . . . ?
C15 C19 C20 C18 -5.8(13) . . . . ?
C20 C18 C21 O3 -173.7(8) . . . . ?
C17 C18 C21 O3 0.4(11) . . . . ?
C20 C18 C21 O4 7.2(13) . . . . ?
C17 C18 C21 O4 -178.7(8) . . . . ?
C1 C14 C22 N3 -10.4(17) . . . . ?
C15 C14 C22 N3 177.3(9) . . . . ?
C1 C14 C22 C23 165.8(10) . . . . ?
C15 C14 C22 C23 -6.5(17) . . . . ?
C14 C22 C23 C23 -177.3(12) . . . 2_656 ?
N3 C22 C23 C23 -0.6(15) . . . 2_656 ?
C8 C9 C24 C12 2.3(11) . . . . ?
C13 C12 C24 C9 -177.6(6) 4_647 . . . ?
C11 C12 C24 C9 -3.4(10) . . . . ?
C5 C4 N1 C1 -177.5(9) . . . . ?
C3 C4 N1 C1 2.7(10) . . . . ?
C5 C4 N1 Ni1 6.4(14) . . . . ?
C3 C4 N1 Ni1 -173.3(7) . . . . ?
C14 C1 N1 C4 -176.8(9) . . . . ?
C2 C1 N1 C4 3.3(10) . . . . ?
C14 C1 N1 Ni1 -0.8(14) . . . . ?
C2 C1 N1 Ni1 179.3(7) . . . . ?
C5 C6 N2 C6 171.4(12) 2_656 . . 2_656 ?
C7 C6 N2 C6 1.4(5) . . . 2_656 ?
C5 C6 N2 Ni1 -8.6(12) 2_656 . . . ?
C7 C6 N2 Ni1 -178.6(5) . . . . ?
C14 C22 N3 C22 176.9(13) . . . 2_656 ?
C23 C22 N3 C22 0.2(5) . . . 2_656 ?
C14 C22 N3 Ni1 -3.1(13) . . . . ?
C23 C22 N3 Ni1 -179.8(6) . . . . ?
O2 C13 O1 Ni3 16.0(9) . . . . ?
C12 C13 O1 Ni3 -173.9(4) 4_657 . . . ?
O1 C13 O2 Ni2 -17.3(10) . . . . ?
C12 C13 O2 Ni2 171.7(4) 4_657 . . . ?
O4 C21 O3 Ni3 -4.6(11) . . . . ?
C18 C21 O3 Ni3 176.5(5) . . . . ?
C22 N3 Ni1 N1 -169.7(6) . . . 2_656 ?
C22 N3 Ni1 N1 10.3(6) 2_656 . . 2_656 ?
C22 N3 Ni1 N1 10.3(6) . . . . ?
C22 N3 Ni1 N1 -169.7(6) 2_656 . . . ?
C6 N2 Ni1 N1 -165.6(5) 2_656 . . 2_656 ?
C6 N2 Ni1 N1 14.4(5) . . . 2_656 ?
C6 N2 Ni1 N1 14.4(5) 2_656 . . . ?
C6 N2 Ni1 N1 -165.6(5) . . . . ?
C4 N1 Ni1 N3 166.6(8) . . . . ?
C1 N1 Ni1 N3 -8.5(8) . . . . ?
C4 N1 Ni1 N2 -13.4(8) . . . . ?
C1 N1 Ni1 N2 171.5(8) . . . . ?
Ni3 O5 Ni2 O2 45.47(14) . . . 6_565 ?
Ni3 O5 Ni2 O2 134.53(14) . . . 5_767 ?
Ni3 O5 Ni2 O2 -45.47(14) . . . . ?
Ni3 O5 Ni2 O2 -134.53(14) . . . 2_757 ?
C13 O2 Ni2 O5 -147.7(6) . . . 5_767 ?
C13 O2 Ni2 O5 32.3(6) . . . . ?
C13 O2 Ni2 O2 -59.0(7) . . . 6_565 ?
C13 O2 Ni2 O2 121.0(7) . . . 2_757 ?
C13 O1 Ni3 O6 152.1(6) . . . . ?
C13 O1 Ni3 O1 63.0(7) . . . 6_565 ?
C13 O1 Ni3 O5 -30.0(6) . . . . ?
C13 O1 Ni3 O3 -120.8(6) . . . 6_565 ?
Ni2 O5 Ni3 O1 46.06(10) . . . . ?
Ni2 O5 Ni3 O1 -46.06(10) . . . 6_565 ?
Ni2 O5 Ni3 O3 -135.68(10) . . . . ?
Ni2 O5 Ni3 O3 135.68(10) . . . 6_565 ?
C21 O3 Ni3 O6 -169.8(5) . . . . ?
C21 O3 Ni3 O1 -80.7(5) . . . 6_565 ?
C21 O3 Ni3 O5 12.3(5) . . . . ?
C21 O3 Ni3 O3 103.0(5) . . . 6_565 ?

# END of CIF
_chemical_name_systematic        '[Ni2.5(TCPP)(u-O)(H2O)2].nD'
_exptl_crystal_recrystallization_method Solvothermal
