# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_p_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1876561'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-29 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H50 N9 Ni3 O19 P3'
_chemical_formula_sum            'C72 H50 N9 Ni3 O19 P3'
_chemical_formula_weight         1614.19
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   25.681(5)
_cell_length_b                   17.209(3)
_cell_length_c                   18.359(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                90
_cell_volume                     8002(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      1.019
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            17828
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.715
_diffrn_reflns_theta_min         1.431
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14574
_reflns_number_total             17828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00049(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         17828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1431P)²+3.3688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C80(H80), C42(H42), C45(H45), C41(H41), C10(H10), C51(H51), C13(H13),
 C14(H14), C52(H52), C63(H63), C11(H11), C33(H33), C32(H32), C24(H24), C61(H61),
  C81(H81), C83(H83), C44(H44), C55(H55), C60(H60), C64(H64), C84(H84),
 C31(H31), C30(H30), C18(H18), C50(H50), C77(H77), C20(H20), C26(H26), C35(H35),
  C17(H17), C27(H27), C54(H54), C21(H21), C56(H56), C36(H36), C02O(H02O),
 C3(H3), C57(H57), C4(H4), C39(H39), C48(H48), C47(H47), C6(H6), C38(H38),
 C59(H59), C58(H58), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ni3 Ni 0.91587(2) -1.04440(2) 0.69101(2) 0.01395(11) Uani 1 1 d . . . . .
Ni2 Ni 0.65177(2) 0.02126(2) 0.42593(2) 0.01419(11) Uani 1 1 d . . . . .
P3 P 0.71254(3) -0.47317(4) 0.42863(4) 0.01610(17) Uani 1 1 d . . . . .
P2 P 0.81280(3) -0.52965(4) 0.49296(5) 0.01805(17) Uani 1 1 d . . . . .
P1 P 0.73763(3) -0.48906(4) 0.58459(4) 0.01670(17) Uani 1 1 d . . . . .
O19 O 0.56699(8) 0.01881(11) 0.43724(11) 0.0158(4) Uani 1 1 d . . . . .
H19A H 0.5572 -0.0282 0.4608 0.019 Uiso 1 1 calc R . . . .
H19B H 0.5563 0.0642 0.4624 0.019 Uiso 1 1 calc R . . . .
O1 O 0.55203(8) -0.85753(12) 0.32020(11) 0.0186(4) Uani 1 1 d . . . . .
O5 O 0.53909(8) -0.10664(12) 0.32897(12) 0.0188(4) Uani 1 1 d . . . . .
O11 O 0.58883(8) -0.11762(12) 0.51344(12) 0.0201(4) Uani 1 1 d . . . . .
O4 O 0.61641(8) -0.04407(12) 0.32786(12) 0.0172(4) Uani 1 1 d . . . . .
O16 O 0.91814(9) -0.16915(13) 0.69460(12) 0.0222(5) Uani 1 1 d . . . . .
O10 O 0.67027(8) -0.07311(12) 0.49576(12) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.66564(9) -0.51015(12) 0.36726(12) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.64006(8) -0.88401(12) 0.35410(13) 0.0219(4) Uani 1 1 d . . . . .
O17 O 0.89300(9) -0.11110(12) 0.58334(12) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.71586(8) -0.38584(12) 0.39638(14) 0.0237(5) Uani 1 1 d . . . . .
O9 O 0.71380(9) -0.54524(12) 0.64310(12) 0.0218(4) Uani 1 1 d . . . . .
O8 O 0.66997(8) -0.89638(12) 0.51177(12) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.58487(8) -0.85284(13) 0.51064(14) 0.0262(5) Uani 1 1 d . . . . .
O13 O 0.90769(9) -0.93358(13) 0.64841(15) 0.0274(5) Uani 1 1 d . . . . .
O18 O 0.86864(9) -0.48307(13) 0.49413(15) 0.0276(5) Uani 1 1 d . . . . .
O12 O 0.74419(9) -0.41085(12) 0.63590(12) 0.0236(5) Uani 1 1 d . . . . .
O15 O 0.83115(10) -0.61686(12) 0.47445(14) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.73039(10) 0.01774(14) 0.40276(15) 0.0183(5) Uani 1 1 d . . . . .
N6 N 0.52835(10) 0.01439(14) 0.20114(14) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.54350(10) -1.03292(15) 0.67902(14) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.93785(10) -1.02727(14) 0.80719(14) 0.0170(5) Uani 1 1 d . . . . .
O14 O 0.97417(11) -0.85397(16) 0.70643(16) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.83125(10) -1.04173(15) 0.69717(14) 0.0183(5) Uani 1 1 d . . . . .
N4 N 1.00115(10) 0.04199(15) 0.32753(15) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.79582(10) -0.52145(14) 0.57445(15) 0.0200(5) Uani 1 1 d . . . . .
N0AA N 0.69454(11) -0.47554(15) 0.50949(15) 0.0204(5) Uani 1 1 d . . . . .
N7 N 0.77016(11) -0.50797(15) 0.42091(16) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.62067(11) -0.18474(15) 0.34860(15) 0.0150(5) Uani 1 1 d . . . . .
C12 C 0.68130(11) -0.32115(15) 0.38260(15) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.60087(11) -0.83627(16) 0.33813(15) 0.0163(5) Uani 1 1 d . . . . .
C82 C 0.50654(11) 0.00354(17) 0.04202(16) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.58977(11) -0.10865(16) 0.33429(15) 0.0145(5) Uani 1 1 d . . . . .
C25 C 0.87526(12) -0.40587(17) 0.52506(19) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.66704(11) -0.19893(16) 0.55387(15) 0.0152(5) Uani 1 1 d . . . . .
C22 C 0.90176(10) -0.17372(17) 0.62295(16) 0.0173(6) Uani 1 1 d . . . . .
C28 C 0.63923(11) -0.12398(15) 0.51882(15) 0.0145(5) Uani 1 1 d . . . . .
C80 C 0.51146(12) 0.07807(17) 0.15829(16) 0.0198(6) Uani 1 1 d . . . . .
H80 H 0.5074 0.1251 0.1816 0.024 Uiso 1 1 calc R . . . .
C2 C 0.61635(12) -0.74881(17) 0.34310(17) 0.0190(6) Uani 1 1 d . . . . .
C19 C 0.85654(12) -0.67520(17) 0.52343(19) 0.0218(6) Uani 1 1 d . . . . .
C34 C 0.63561(12) -0.84514(17) 0.52570(16) 0.0187(6) Uani 1 1 d . . . . .
C78 C 0.71762(12) -0.33915(16) 0.60940(16) 0.0189(6) Uani 1 1 d . . . . .
C42 C 0.57143(11) -1.10095(17) 0.69689(16) 0.0182(6) Uani 1 1 d . . . . .
H42 H 0.5528 -1.1456 0.7047 0.022 Uiso 1 1 calc R . . . .
C5 C 0.65093(12) -0.59103(16) 0.36271(16) 0.0188(6) Uani 1 1 d . . . . .
C45 C 0.57235(12) -0.96775(18) 0.6667(2) 0.0237(7) Uani 1 1 d . . . . .
H45 H 0.5543 -0.9216 0.6541 0.028 Uiso 1 1 calc R . . . .
C62 C 0.98658(12) -1.00583(18) 0.95996(16) 0.0183(6) Uani 1 1 d . . . . .
C41 C 0.62774(11) -1.10584(17) 0.70397(16) 0.0180(6) Uani 1 1 d . . . . .
H41 H 0.6449 -1.1526 0.7169 0.022 Uiso 1 1 calc R . . . .
C10 C 0.59607(11) -0.25369(16) 0.37020(16) 0.0178(6) Uani 1 1 d . . . . .
H10 H 0.5602 -0.2536 0.3725 0.021 Uiso 1 1 calc R . . . .
C51 C 0.77229(12) -0.00552(18) 0.45491(18) 0.0210(6) Uani 1 1 d . . . . .
H51 H 0.7656 -0.0230 0.5004 0.025 Uiso 1 1 calc R . . . .
C13 C 0.70644(11) -0.25318(16) 0.36108(18) 0.0200(6) Uani 1 1 d . . . . .
H13 H 0.7423 -0.2535 0.3583 0.024 Uiso 1 1 calc R . . . .
C14 C 0.67583(12) -0.18468(17) 0.34382(17) 0.0194(6) Uani 1 1 d . . . . .
H14 H 0.6916 -0.1399 0.3294 0.023 Uiso 1 1 calc R . . . .
C16 C 0.90516(12) -0.79902(18) 0.61169(18) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.89310(11) -0.25506(17) 0.58769(17) 0.0192(6) Uani 1 1 d . . . . .
C52 C 0.82600(12) -0.0040(2) 0.44210(19) 0.0233(6) Uani 1 1 d . . . . .
H52 H 0.8532 -0.0211 0.4784 0.028 Uiso 1 1 calc R . . . .
C63 C 0.97895(13) -1.08162(19) 0.92716(17) 0.0242(6) Uani 1 1 d . . . . .
H63 H 0.9898 -1.1255 0.9552 0.029 Uiso 1 1 calc R . . . .
C46 C 0.71771(11) -1.04011(17) 0.69480(16) 0.0176(5) Uani 1 1 d . . . . .
C37 C 0.69611(12) -0.62226(16) 0.61824(18) 0.0209(6) Uani 1 1 d . . . . .
C79 C 0.65740(12) -0.76832(17) 0.56307(18) 0.0212(6) Uani 1 1 d . . . . .
C11 C 0.62670(11) -0.32353(16) 0.38841(17) 0.0188(6) Uani 1 1 d . . . . .
H11 H 0.6113 -0.3684 0.4034 0.023 Uiso 1 1 calc R . . . .
C33 C 0.72202(12) -0.21110(17) 0.55160(18) 0.0223(6) Uani 1 1 d . . . . .
H33 H 0.7413 -0.1728 0.5323 0.027 Uiso 1 1 calc R . . . .
C32 C 0.74744(12) -0.28194(18) 0.57893(19) 0.0243(6) Uani 1 1 d . . . . .
H32 H 0.7829 -0.2902 0.5767 0.029 Uiso 1 1 calc R . . . .
C24 C 0.87066(13) -0.26344(18) 0.51105(18) 0.0229(6) Uani 1 1 d . . . . .
H24 H 0.8622 -0.2194 0.4821 0.027 Uiso 1 1 calc R . . . .
C61 C 0.96624(14) -0.94151(19) 0.91439(17) 0.0263(7) Uani 1 1 d . . . . .
H61 H 0.9688 -0.8913 0.9335 0.032 Uiso 1 1 calc R . . . .
C81 C 0.49995(12) 0.07494(18) 0.07945(16) 0.0208(6) Uani 1 1 d . . . . .
H81 H 0.4882 0.1192 0.0526 0.025 Uiso 1 1 calc R . . . .
C83 C 0.52610(13) -0.06189(19) 0.08673(17) 0.0243(6) Uani 1 1 d . . . . .
H83 H 0.5320 -0.1091 0.0649 0.029 Uiso 1 1 calc R . . . .
C44 C 0.62823(12) -0.96791(19) 0.67244(19) 0.0236(6) Uani 1 1 d . . . . .
H44 H 0.6459 -0.9224 0.6641 0.028 Uiso 1 1 calc R . . . .
C022 C 0.89406(12) 0.02961(18) 0.35787(18) 0.0213(6) Uani 1 1 d . . . . .
C55 C 0.74130(12) 0.0422(2) 0.33513(19) 0.0262(7) Uani 1 1 d . . . . .
H55 H 0.7133 0.0568 0.2989 0.031 Uiso 1 1 calc R . . . .
C60 C 0.94197(15) -0.95465(19) 0.83938(19) 0.0270(7) Uani 1 1 d . . . . .
H60 H 0.9284 -0.9122 0.8111 0.032 Uiso 1 1 calc R . . . .
C53 C 0.83744(11) 0.02418(17) 0.37302(18) 0.0191(6) Uani 1 1 d . . . . .
C15 C 0.93185(12) -0.86724(18) 0.65999(18) 0.0220(6) Uani 1 1 d . . . . .
C64 C 0.95480(13) -1.08996(18) 0.85199(17) 0.0232(6) Uani 1 1 d . . . . .
H64 H 0.9502 -1.1397 0.8322 0.028 Uiso 1 1 calc R . . . .
C43 C 0.65744(11) -1.03816(17) 0.69103(16) 0.0165(5) Uani 1 1 d . . . . .
C84 C 0.53645(13) -0.05368(18) 0.16543(17) 0.0231(6) Uani 1 1 d . . . . .
H84 H 0.5493 -0.0965 0.1938 0.028 Uiso 1 1 calc R . . . .
C31 C 0.66371(12) -0.32796(17) 0.61481(19) 0.0232(6) Uani 1 1 d . . . . .
H31 H 0.6451 -0.3656 0.6363 0.028 Uiso 1 1 calc R . . . .
C30 C 0.63870(12) -0.25774(18) 0.58656(18) 0.0222(6) Uani 1 1 d . . . . .
H30 H 0.6033 -0.2499 0.5894 0.027 Uiso 1 1 calc R . . . .
C18 C 0.84180(15) -0.75335(18) 0.5031(2) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.8168 -0.7637 0.4615 0.034 Uiso 1 1 calc R . . . .
C50 C 0.80619(13) -1.0994(2) 0.7292(2) 0.0306(8) Uani 1 1 d . . . . .
H50 H 0.8265 -1.1397 0.7526 0.037 Uiso 1 1 calc R . . . .
C77 C 0.86122(13) -0.3387(2) 0.47897(18) 0.0263(7) Uani 1 1 d . . . . .
H77 H 0.8464 -0.3443 0.4295 0.032 Uiso 1 1 calc R . . . .
C20 C 0.89496(14) -0.65728(18) 0.5857(2) 0.0286(7) Uani 1 1 d . . . . .
H20 H 0.9041 -0.6060 0.5976 0.034 Uiso 1 1 calc R . . . .
C26 C 0.89780(14) -0.39833(19) 0.6006(2) 0.0297(7) Uani 1 1 d . . . . .
H26 H 0.9066 -0.4422 0.6295 0.036 Uiso 1 1 calc R . . . .
C35 C 0.71301(12) -0.75550(18) 0.5818(2) 0.0266(7) Uani 1 1 d . . . . .
H35 H 0.7364 -0.7952 0.5755 0.032 Uiso 1 1 calc R . . . .
C17 C 0.86632(14) -0.81524(18) 0.5483(2) 0.0277(7) Uani 1 1 d . . . . .
H17 H 0.8569 -0.8664 0.5363 0.033 Uiso 1 1 calc R . . . .
C27 C 0.90675(13) -0.3226(2) 0.63167(19) 0.0269(7) Uani 1 1 d . . . . .
H27 H 0.9217 -0.3172 0.6811 0.032 Uiso 1 1 calc R . . . .
C54 C 0.79353(13) 0.0461(2) 0.31842(19) 0.0285(7) Uani 1 1 d . . . . .
H54 H 0.7990 0.0630 0.2722 0.034 Uiso 1 1 calc R . . . .
C21 C 0.91933(14) -0.71998(19) 0.6297(2) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.9448 -0.7093 0.6707 0.036 Uiso 1 1 calc R . . . .
C56 C 0.93755(15) 0.0432(3) 0.4148(2) 0.0385(9) Uani 1 1 d . . . . .
H56 H 0.9321 0.0479 0.4634 0.046 Uiso 1 1 calc R . . . .
C36 C 0.73294(13) -0.68183(19) 0.6103(2) 0.0301(7) Uani 1 1 d . . . . .
H36 H 0.7690 -0.6733 0.6233 0.036 Uiso 1 1 calc R . . . .
C02O C 0.75038(13) -1.1013(2) 0.7288(2) 0.0320(8) Uani 1 1 d . . . . .
H02O H 0.7354 -1.1425 0.7508 0.038 Uiso 1 1 calc R . . . .
C3 C 0.57980(14) -0.6883(2) 0.3458(3) 0.0441(11) Uani 1 1 d . . . . .
H3 H 0.5440 -0.6996 0.3417 0.053 Uiso 1 1 calc R . . . .
C57 C 0.98983(14) 0.0495(3) 0.3980(2) 0.0369(9) Uani 1 1 d . . . . .
H57 H 1.0175 0.0592 0.4364 0.044 Uiso 1 1 calc R . . . .
C4 C 0.59738(14) -0.6091(2) 0.3549(3) 0.0474(12) Uani 1 1 d . . . . .
H4 H 0.5728 -0.5695 0.3556 0.057 Uiso 1 1 calc R . . . .
C39 C 0.62218(14) -0.7083(2) 0.5764(3) 0.0465(11) Uani 1 1 d . . . . .
H39 H 0.5860 -0.7174 0.5672 0.056 Uiso 1 1 calc R . . . .
C48 C 0.79938(15) -0.9844(2) 0.6622(3) 0.0439(11) Uani 1 1 d . . . . .
H48 H 0.8151 -0.9449 0.6388 0.053 Uiso 1 1 calc R . . . .
C47 C 0.74395(14) -0.9817(2) 0.6596(3) 0.0457(12) Uani 1 1 d . . . . .
H47 H 0.7245 -0.9413 0.6346 0.055 Uiso 1 1 calc R . . . .
C6 C 0.68845(16) -0.6504(2) 0.3599(4) 0.0635(17) Uani 1 1 d . . . . .
H6 H 0.7241 -0.6384 0.3635 0.076 Uiso 1 1 calc R . . . .
C38 C 0.64130(14) -0.6344(2) 0.6035(3) 0.0441(11) Uani 1 1 d . . . . .
H38 H 0.6180 -0.5950 0.6113 0.053 Uiso 1 1 calc R . . . .
C59 C 0.90561(16) 0.0240(3) 0.2840(2) 0.0484(12) Uani 1 1 d . . . . .
H59 H 0.8787 0.0165 0.2441 0.058 Uiso 1 1 calc R . . . .
C58 C 0.95925(16) 0.0303(3) 0.2731(2) 0.0473(12) Uani 1 1 d . . . . .
H58 H 0.9660 0.0260 0.2251 0.057 Uiso 1 1 calc R . . . .
C7 C 0.67078(15) -0.7295(2) 0.3512(4) 0.0612(17) Uani 1 1 d . . . . .
H7 H 0.6955 -0.7689 0.3509 0.073 Uiso 1 1 calc R . . . .
Ni1 Ni 0.53850(2) 0.02058(2) 0.32019(2) 0.01284(11) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni3 O16 2.148(2) 1_545 ?
Ni3 O17 2.277(2) 1_545 ?
Ni3 O13 2.059(2) . ?
Ni3 N5 2.135(3) . ?
Ni3 N2 2.195(3) . ?
Ni3 N4 2.213(3) 3_746 ?
Ni2 O19 2.221(2) . ?
Ni2 O4 2.189(2) . ?
Ni2 O10 2.075(2) . ?
Ni2 O2 2.087(2) 1_565 ?
Ni2 O8 2.114(2) 1_565 ?
Ni2 N3 2.132(3) . ?
P3 O3 1.636(2) . ?
P3 O6 1.623(2) . ?
P3 N0AA 1.627(3) . ?
P3 N7 1.624(3) . ?
P2 O18 1.640(2) . ?
P2 O15 1.626(2) . ?
P2 N8 1.632(3) . ?
P2 N7 1.615(3) . ?
P1 O9 1.637(2) . ?
P1 O12 1.635(2) . ?
P1 N8 1.634(3) . ?
P1 N0AA 1.636(3) . ?
O19 H19A 0.9700 . ?
O19 H19B 0.9700 . ?
O19 Ni1 2.153(2) . ?
O1 C1 1.296(3) . ?
O1 Ni1 2.126(2) 1_545 ?
O5 C8 1.290(3) . ?
O5 Ni1 2.195(2) . ?
O11 C28 1.286(3) . ?
O4 C8 1.320(3) . ?
O4 Ni1 2.273(2) . ?
O16 Ni3 2.148(2) 1_565 ?
O16 C22 1.316(4) . ?
O10 C28 1.301(3) . ?
O3 C5 1.441(3) . ?
O2 Ni2 2.087(2) 1_545 ?
O2 C1 1.295(3) . ?
O17 Ni3 2.277(2) 1_565 ?
O17 C22 1.299(4) . ?
O6 C12 1.420(3) . ?
O9 C37 1.450(3) . ?
O8 Ni2 2.114(2) 1_545 ?
O8 C34 1.302(4) . ?
O7 C34 1.294(4) . ?
O13 C15 1.300(4) . ?
O18 C25 1.444(4) . ?
O12 C78 1.454(3) . ?
O15 C19 1.431(4) . ?
N3 C51 1.376(4) . ?
N3 C55 1.383(4) . ?
N6 C80 1.377(4) . ?
N6 C84 1.375(4) . ?
N6 Ni1 2.161(3) . ?
N1 C42 1.384(4) . ?
N1 C45 1.383(4) . ?
N1 Ni1 2.119(2) 3_646 ?
N5 C60 1.379(4) . ?
N5 C64 1.383(4) . ?
O14 C15 1.286(4) . ?
N2 C50 1.368(4) . ?
N2 C48 1.372(4) . ?
N4 Ni3 2.213(3) 3_746 ?
N4 C57 1.378(5) . ?
N4 C58 1.357(5) . ?
C9 C8 1.531(4) . ?
C9 C10 1.431(4) . ?
C9 C14 1.434(4) . ?
C12 C13 1.423(4) . ?
C12 C11 1.424(4) . ?
C1 C2 1.556(4) . ?
C82 C82 1.529(6) 3_655 ?
C82 C81 1.431(4) . ?
C82 C83 1.434(4) . ?
C25 C77 1.442(5) . ?
C25 C26 1.418(5) . ?
C29 C28 1.561(4) . ?
C29 C33 1.435(4) . ?
C29 C30 1.435(4) . ?
C22 C23 1.543(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.430(4) . ?
C2 C3 1.409(5) . ?
C2 C7 1.420(5) . ?
C19 C18 1.430(4) . ?
C19 C20 1.415(5) . ?
C34 C79 1.551(4) . ?
C78 C32 1.418(4) . ?
C78 C31 1.417(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.433(4) . ?
C5 C4 1.394(5) . ?
C5 C6 1.411(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.421(4) . ?
C62 C62 1.530(6) 3_737 ?
C62 C63 1.436(4) . ?
C62 C61 1.433(4) . ?
C41 H41 0.9300 . ?
C41 C43 1.433(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.445(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.437(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.423(4) . ?
C14 H14 0.9300 . ?
C16 C15 1.560(4) . ?
C16 C17 1.430(5) . ?
C16 C21 1.432(4) . ?
C23 C24 1.437(4) . ?
C23 C27 1.425(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.433(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.424(4) . ?
C46 C43 1.538(4) . ?
C46 C02O 1.424(4) . ?
C46 C47 1.424(5) . ?
C37 C36 1.418(5) . ?
C37 C38 1.405(5) . ?
C79 C35 1.430(4) . ?
C79 C39 1.421(5) . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.434(4) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C77 1.427(4) . ?
C61 H61 0.9300 . ?
C61 C60 1.433(5) . ?
C81 H81 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.432(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.434(4) . ?
C022 C53 1.528(4) . ?
C022 C56 1.417(5) . ?
C022 C59 1.438(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.426(4) . ?
C60 H60 0.9300 . ?
C53 C54 1.430(5) . ?
C64 H64 0.9300 . ?
C84 H84 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.425(4) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.431(4) . ?
C50 H50 0.9300 . ?
C50 C02O 1.432(4) . ?
C77 H77 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.429(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.426(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.433(4) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C54 H54 0.9300 . ?
C21 H21 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.431(5) . ?
C36 H36 0.9300 . ?
C02O H02O 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.437(5) . ?
C57 H57 0.9300 . ?
C4 H4 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.423(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.417(5) . ?
C47 H47 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.435(5) . ?
C38 H38 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.428(5) . ?
C58 H58 0.9300 . ?
C7 H7 0.9300 . ?
Ni1 O1 2.126(2) 1_565 ?
Ni1 N1 2.119(2) 3_646 ?

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
O16 Ni3 O17 61.63(8) 1_545 1_545 ?
O16 Ni3 N2 92.37(9) 1_545 . ?
O16 Ni3 N4 90.10(9) 1_545 3_746 ?
O13 Ni3 O16 159.70(10) . 1_545 ?
O13 Ni3 O17 98.14(10) . 1_545 ?
O13 Ni3 N5 104.19(10) . . ?
O13 Ni3 N2 87.73(9) . . ?
O13 Ni3 N4 87.97(9) . 3_746 ?
N5 Ni3 O16 96.08(9) . 1_545 ?
N5 Ni3 O17 157.61(9) . 1_545 ?
N5 Ni3 N2 92.65(10) . . ?
N5 Ni3 N4 92.79(10) . 3_746 ?
N2 Ni3 O17 86.54(9) . 1_545 ?
N2 Ni3 N4 173.76(10) . 3_746 ?
N4 Ni3 O17 89.59(9) 3_746 1_545 ?
O4 Ni2 O19 77.72(8) . . ?
O10 Ni2 O19 93.17(8) . . ?
O10 Ni2 O4 97.34(8) . . ?
O10 Ni2 O2 174.94(8) . 1_565 ?
O10 Ni2 O8 93.68(9) . 1_565 ?
O10 Ni2 N3 88.47(9) . . ?
O2 Ni2 O19 91.88(8) 1_565 . ?
O2 Ni2 O4 83.37(8) 1_565 . ?
O2 Ni2 O8 86.47(9) 1_565 1_565 ?
O2 Ni2 N3 86.48(9) 1_565 . ?
O8 Ni2 O19 92.43(8) 1_565 . ?
O8 Ni2 O4 165.56(8) 1_565 . ?
O8 Ni2 N3 93.89(9) 1_565 . ?
N3 Ni2 O19 173.36(9) . . ?
N3 Ni2 O4 95.69(9) . . ?
O6 P3 O3 100.72(12) . . ?
O6 P3 N0AA 113.33(13) . . ?
O6 P3 N7 101.90(13) . . ?
N0AA P3 O3 109.32(13) . . ?
N7 P3 O3 111.99(14) . . ?
N7 P3 N0AA 118.08(15) . . ?
O15 P2 O18 99.85(13) . . ?
O15 P2 N8 113.70(13) . . ?
N8 P2 O18 108.13(14) . . ?
N7 P2 O18 111.77(15) . . ?
N7 P2 O15 102.87(13) . . ?
N7 P2 N8 118.88(14) . . ?
O12 P1 O9 97.02(12) . . ?
O12 P1 N0AA 111.06(12) . . ?
N8 P1 O9 108.74(13) . . ?
N8 P1 O12 109.71(13) . . ?
N8 P1 N0AA 117.17(15) . . ?
N0AA P1 O9 111.27(13) . . ?
Ni2 O19 H19A 112.8 . . ?
Ni2 O19 H19B 112.8 . . ?
H19A O19 H19B 110.2 . . ?
Ni1 O19 Ni2 94.77(9) . . ?
Ni1 O19 H19A 112.8 . . ?
Ni1 O19 H19B 112.8 . . ?
C1 O1 Ni1 115.47(17) . 1_545 ?
C8 O5 Ni1 91.55(16) . . ?
Ni2 O4 Ni1 92.34(8) . . ?
C8 O4 Ni2 120.64(18) . . ?
C8 O4 Ni1 87.35(16) . . ?
C22 O16 Ni3 91.52(17) . 1_565 ?
C28 O10 Ni2 129.62(18) . . ?
C5 O3 P3 124.87(19) . . ?
C1 O2 Ni2 131.61(19) . 1_545 ?
C22 O17 Ni3 86.34(17) . 1_565 ?
C12 O6 P3 136.23(19) . . ?
C37 O9 P1 117.7(2) . . ?
C34 O8 Ni2 121.80(19) . 1_545 ?
C15 O13 Ni3 137.3(2) . . ?
C25 O18 P2 120.1(2) . . ?
C78 O12 P1 120.50(18) . . ?
C19 O15 P2 129.3(2) . . ?
C51 N3 Ni2 121.8(2) . . ?
C51 N3 C55 117.5(3) . . ?
C55 N3 Ni2 120.6(2) . . ?
C80 N6 Ni1 120.85(19) . . ?
C84 N6 C80 117.6(3) . . ?
C84 N6 Ni1 121.5(2) . . ?
C42 N1 Ni1 124.1(2) . 3_646 ?
C45 N1 C42 117.0(2) . . ?
C45 N1 Ni1 118.7(2) . 3_646 ?
C60 N5 Ni3 122.8(2) . . ?
C60 N5 C64 117.3(3) . . ?
C64 N5 Ni3 119.5(2) . . ?
C50 N2 Ni3 123.2(2) . . ?
C50 N2 C48 115.9(3) . . ?
C48 N2 Ni3 120.7(2) . . ?
C57 N4 Ni3 120.0(2) . 3_746 ?
C58 N4 Ni3 123.8(2) . 3_746 ?
C58 N4 C57 116.1(3) . . ?
P2 N8 P1 121.45(16) . . ?
P3 N0AA P1 121.20(17) . . ?
P2 N7 P3 121.20(18) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 C14 120.2(2) . . ?
C14 C9 C8 118.6(2) . . ?
O6 C12 C13 113.3(2) . . ?
O6 C12 C11 123.9(2) . . ?
C13 C12 C11 122.8(2) . . ?
O1 C1 C2 121.0(2) . . ?
O2 C1 O1 124.2(3) . . ?
O2 C1 C2 114.8(2) . . ?
C81 C82 C82 121.9(3) . 3_655 ?
C81 C82 C83 117.2(3) . . ?
C83 C82 C82 120.8(3) . 3_655 ?
O5 C8 O4 120.1(2) . . ?
O5 C8 C9 121.6(2) . . ?
O4 C8 C9 118.3(2) . . ?
C77 C25 O18 120.3(3) . . ?
C26 C25 O18 118.1(3) . . ?
C26 C25 C77 121.5(3) . . ?
C33 C29 C28 119.6(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 C33 118.6(3) . . ?
O16 C22 C23 118.3(3) . . ?
O17 C22 O16 120.5(3) . . ?
O17 C22 C23 121.2(3) . . ?
O11 C28 O10 125.5(2) . . ?
O11 C28 C29 119.2(2) . . ?
O10 C28 C29 115.3(2) . . ?
N6 C80 H80 118.6 . . ?
N6 C80 C81 122.8(3) . . ?
C81 C80 H80 118.6 . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 C7 118.2(3) . . ?
C7 C2 C1 118.0(3) . . ?
C18 C19 O15 115.0(3) . . ?
C20 C19 O15 122.6(3) . . ?
C20 C19 C18 122.3(3) . . ?
O8 C34 C79 117.2(3) . . ?
O7 C34 O8 125.4(3) . . ?
O7 C34 C79 117.3(3) . . ?
C32 C78 O12 117.8(3) . . ?
C31 C78 O12 120.1(3) . . ?
C31 C78 C32 122.1(3) . . ?
N1 C42 H42 118.4 . . ?
N1 C42 C41 123.2(3) . . ?
C41 C42 H42 118.4 . . ?
C4 C5 O3 117.8(3) . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 O3 121.8(3) . . ?
N1 C45 H45 118.4 . . ?
N1 C45 C44 123.2(3) . . ?
C44 C45 H45 118.4 . . ?
C63 C62 C62 122.0(4) . 3_737 ?
C61 C62 C62 121.5(3) . 3_737 ?
C61 C62 C63 116.4(3) . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C43 119.6(3) . . ?
C43 C41 H41 120.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
N3 C51 H51 118.6 . . ?
N3 C51 C52 122.8(3) . . ?
C52 C51 H51 118.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 C21 119.3(3) . . ?
C21 C16 C15 120.8(3) . . ?
C24 C23 C22 120.6(3) . . ?
C27 C23 C22 119.8(3) . . ?
C27 C23 C24 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.8 . . ?
C02O C46 C43 123.5(3) . . ?
C47 C46 C43 120.8(3) . . ?
C47 C46 C02O 115.6(3) . . ?
C36 C37 O9 120.9(3) . . ?
C38 C37 O9 116.6(3) . . ?
C38 C37 C36 122.5(3) . . ?
C35 C79 C34 120.7(3) . . ?
C39 C79 C34 120.2(3) . . ?
C39 C79 C35 119.0(3) . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C29 C33 H33 119.8 . . ?
C32 C33 C29 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C78 C32 C33 119.0(3) . . ?
C78 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C23 C24 H24 119.7 . . ?
C77 C24 C23 120.6(3) . . ?
C77 C24 H24 119.7 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.9(3) . . ?
C60 C61 H61 120.1 . . ?
C82 C81 H81 120.1 . . ?
C80 C81 C82 119.8(3) . . ?
C80 C81 H81 120.1 . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.3(3) . . ?
C84 C83 H83 120.4 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C56 C022 C53 122.2(3) . . ?
C56 C022 C59 116.5(3) . . ?
C59 C022 C53 121.2(3) . . ?
N3 C55 H55 118.5 . . ?
N3 C55 C54 123.0(3) . . ?
C54 C55 H55 118.5 . . ?
N5 C60 C61 123.1(3) . . ?
N5 C60 H60 118.5 . . ?
C61 C60 H60 118.5 . . ?
C52 C53 C022 121.5(3) . . ?
C54 C53 C52 117.2(3) . . ?
C54 C53 C022 121.3(3) . . ?
O13 C15 C16 114.5(3) . . ?
O14 C15 O13 126.3(3) . . ?
O14 C15 C16 119.2(3) . . ?
N5 C64 C63 122.8(3) . . ?
N5 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C41 C43 C46 122.3(3) . . ?
C41 C43 C44 116.9(3) . . ?
C44 C43 C46 120.8(3) . . ?
N6 C84 C83 123.2(3) . . ?
N6 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
C78 C31 H31 120.8 . . ?
C78 C31 C30 118.5(3) . . ?
C30 C31 H31 120.8 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.5(3) . . ?
C17 C18 H18 120.8 . . ?
N2 C50 H50 118.1 . . ?
N2 C50 C02O 123.7(3) . . ?
C02O C50 H50 118.1 . . ?
C25 C77 H77 120.8 . . ?
C24 C77 C25 118.4(3) . . ?
C24 C77 H77 120.8 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.3(3) . . ?
C21 C20 H20 120.9 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C79 C35 H35 119.8 . . ?
C79 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C23 C27 C26 120.7(3) . . ?
C23 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C022 C56 H56 119.8 . . ?
C022 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C46 C02O C50 120.2(3) . . ?
C46 C02O H02O 119.9 . . ?
C50 C02O H02O 119.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
N4 C57 C56 123.1(3) . . ?
N4 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C79 C39 H39 119.4 . . ?
C79 C39 C38 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
N2 C48 H48 118.1 . . ?
N2 C48 C47 123.9(3) . . ?
C47 C48 H48 118.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C022 C59 H59 120.6 . . ?
C58 C59 C022 118.7(4) . . ?
C58 C59 H59 120.6 . . ?
N4 C58 C59 125.1(4) . . ?
N4 C58 H58 117.5 . . ?
C59 C58 H58 117.5 . . ?
C2 C7 C6 121.4(3) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O19 Ni1 O5 85.15(8) . . ?
O19 Ni1 O4 77.33(8) . . ?
O19 Ni1 N6 166.74(9) . . ?
O1 Ni1 O19 89.16(8) 1_565 . ?
O1 Ni1 O5 169.99(8) 1_565 . ?
O1 Ni1 O4 109.91(8) 1_565 . ?
O1 Ni1 N6 92.36(9) 1_565 . ?
O5 Ni1 O4 60.79(7) . . ?
N6 Ni1 O5 91.34(9) . . ?
N6 Ni1 O4 89.79(9) . . ?
N1 Ni1 O19 99.72(9) 3_646 . ?
N1 Ni1 O1 93.66(9) 3_646 1_565 ?
N1 Ni1 O5 95.41(9) 3_646 . ?
N1 Ni1 O4 156.09(9) 3_646 . ?
N1 Ni1 N6 93.33(10) 3_646 . ?

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
Ni3 O16 C22 O17 1.4(3) 1_565 . . . ?
Ni3 O16 C22 C23 -178.4(2) 1_565 . . . ?
Ni3 O17 C22 O16 -1.3(3) 1_565 . . . ?
Ni3 O17 C22 C23 178.4(2) 1_565 . . . ?
Ni3 O13 C15 O14 2.9(6) . . . . ?
Ni3 O13 C15 C16 -176.8(2) . . . . ?
Ni3 N5 C60 C61 -167.6(3) . . . . ?
Ni3 N5 C64 C63 168.4(3) . . . . ?
Ni3 N2 C50 C02O -175.2(3) . . . . ?
Ni3 N2 C48 C47 175.7(4) . . . . ?
Ni3 N4 C57 C56 -175.5(3) 3_746 . . . ?
Ni3 N4 C58 C59 176.3(4) 3_746 . . . ?
Ni2 O4 C8 O5 95.3(3) . . . . ?
Ni2 O4 C8 C9 -84.2(3) . . . . ?
Ni2 O10 C28 O11 -13.8(4) . . . . ?
Ni2 O10 C28 C29 164.66(17) . . . . ?
Ni2 O2 C1 O1 -49.6(4) 1_545 . . . ?
Ni2 O2 C1 C2 129.5(2) 1_545 . . . ?
Ni2 O8 C34 O7 25.6(4) 1_545 . . . ?
Ni2 O8 C34 C79 -154.1(2) 1_545 . . . ?
Ni2 N3 C51 C52 -176.2(2) . . . . ?
Ni2 N3 C55 C54 175.6(3) . . . . ?
P3 O3 C5 C4 132.7(3) . . . . ?
P3 O3 C5 C6 -52.5(5) . . . . ?
P3 O6 C12 C13 173.1(2) . . . . ?
P3 O6 C12 C11 -7.9(5) . . . . ?
P2 O18 C25 C77 -89.8(3) . . . . ?
P2 O18 C25 C26 92.7(3) . . . . ?
P2 O15 C19 C18 146.1(3) . . . . ?
P2 O15 C19 C20 -36.4(5) . . . . ?
P1 O9 C37 C36 74.2(4) . . . . ?
P1 O9 C37 C38 -106.5(3) . . . . ?
P1 O12 C78 C32 -98.9(3) . . . . ?
P1 O12 C78 C31 81.4(3) . . . . ?
O1 C1 C2 C3 15.2(5) . . . . ?
O1 C1 C2 C7 -170.0(4) . . . . ?
O16 C22 C23 C24 174.2(3) . . . . ?
O16 C22 C23 C27 -4.9(4) . . . . ?
O3 P3 O6 C12 62.0(3) . . . . ?
O3 P3 N0AA P1 146.41(16) . . . . ?
O3 P3 N7 P2 -139.43(17) . . . . ?
O3 C5 C4 C3 176.4(4) . . . . ?
O3 C5 C6 C7 -176.5(5) . . . . ?
O2 C1 C2 C3 -163.9(4) . . . . ?
O2 C1 C2 C7 10.9(5) . . . . ?
O17 C22 C23 C24 -5.5(4) . . . . ?
O17 C22 C23 C27 175.4(3) . . . . ?
O6 P3 O3 C5 171.0(2) . . . . ?
O6 P3 N0AA P1 -102.13(18) . . . . ?
O6 P3 N7 P2 113.71(19) . . . . ?
O6 C12 C13 C14 178.4(3) . . . . ?
O6 C12 C11 C10 -177.9(3) . . . . ?
O9 P1 O12 C78 -122.0(2) . . . . ?
O9 P1 N8 P2 134.69(16) . . . . ?
O9 P1 N0AA P3 -140.95(16) . . . . ?
O9 C37 C36 C35 -176.8(3) . . . . ?
O9 C37 C38 C39 177.7(4) . . . . ?
O8 C34 C79 C35 -0.7(4) . . . . ?
O8 C34 C79 C39 176.8(4) . . . . ?
O7 C34 C79 C35 179.7(3) . . . . ?
O7 C34 C79 C39 -2.9(5) . . . . ?
O18 P2 O15 C19 83.9(3) . . . . ?
O18 P2 N8 P1 126.61(17) . . . . ?
O18 P2 N7 P3 -123.11(18) . . . . ?
O18 C25 C77 C24 -177.2(3) . . . . ?
O18 C25 C26 C27 177.4(3) . . . . ?
O12 P1 O9 C37 173.9(2) . . . . ?
O12 P1 N8 P2 -120.32(17) . . . . ?
O12 P1 N0AA P3 112.17(18) . . . . ?
O12 C78 C32 C33 179.3(3) . . . . ?
O12 C78 C31 C30 -178.5(3) . . . . ?
O15 P2 O18 C25 -165.8(3) . . . . ?
O15 P2 N8 P1 -123.50(17) . . . . ?
O15 P2 N7 P3 130.63(19) . . . . ?
O15 C19 C18 C17 178.6(3) . . . . ?
O15 C19 C20 C21 -177.9(3) . . . . ?
N3 C51 C52 C53 1.3(5) . . . . ?
N3 C55 C54 C53 0.0(6) . . . . ?
N6 C80 C81 C82 -0.8(5) . . . . ?
N1 C42 C41 C43 -1.1(4) . . . . ?
N1 C45 C44 C43 0.6(5) . . . . ?
N2 C50 C02O C46 -1.1(6) . . . . ?
N2 C48 C47 C46 0.5(8) . . . . ?
N8 P2 O18 C25 -46.7(3) . . . . ?
N8 P2 O15 C19 -31.0(3) . . . . ?
N8 P2 N7 P3 4.0(2) . . . . ?
N8 P1 O9 C37 -72.5(2) . . . . ?
N8 P1 O12 C78 125.2(2) . . . . ?
N8 P1 N0AA P3 -15.0(2) . . . . ?
N0AA P3 O3 C5 -69.5(3) . . . . ?
N0AA P3 O6 C12 -54.7(3) . . . . ?
N0AA P3 N7 P2 -11.1(3) . . . . ?
N0AA P1 O9 C37 58.0(2) . . . . ?
N0AA P1 O12 C78 -5.9(3) . . . . ?
N0AA P1 N8 P2 7.5(2) . . . . ?
N7 P3 O3 C5 63.3(3) . . . . ?
N7 P3 O6 C12 177.4(3) . . . . ?
N7 P3 N0AA P1 16.9(2) . . . . ?
N7 P2 O18 C25 86.0(3) . . . . ?
N7 P2 O15 C19 -160.9(3) . . . . ?
N7 P2 N8 P1 -2.2(2) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C1 C2 C7 C6 -176.9(5) . . . . ?
C82 C82 C81 C80 178.4(3) 3_655 . . . ?
C82 C82 C83 C84 -178.2(3) 3_655 . . . ?
C82 C83 C84 N6 0.3(5) . . . . ?
C8 C9 C10 C11 -175.7(3) . . . . ?
C8 C9 C14 C13 176.3(3) . . . . ?
C25 C26 C27 C23 0.3(5) . . . . ?
C29 C33 C32 C78 -1.1(5) . . . . ?
C22 C23 C24 C77 -178.2(3) . . . . ?
C22 C23 C27 C26 178.4(3) . . . . ?
C28 C29 C33 C32 -175.7(3) . . . . ?
C28 C29 C30 C31 176.5(3) . . . . ?
C80 N6 C84 C83 -2.7(5) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C34 C79 C35 C36 174.5(3) . . . . ?
C34 C79 C39 C38 -173.4(4) . . . . ?
C78 C31 C30 C29 -0.6(5) . . . . ?
C42 N1 C45 C44 -0.7(5) . . . . ?
C42 C41 C43 C46 -177.6(3) . . . . ?
C42 C41 C43 C44 0.9(4) . . . . ?
C5 C6 C7 C2 2.0(9) . . . . ?
C45 N1 C42 C41 0.9(4) . . . . ?
C45 C44 C43 C41 -0.7(5) . . . . ?
C45 C44 C43 C46 177.9(3) . . . . ?
C62 C62 C63 C64 -178.7(3) 3_737 . . . ?
C62 C62 C61 C60 179.2(3) 3_737 . . . ?
C62 C63 C64 N5 0.2(5) . . . . ?
C62 C61 C60 N5 -1.3(5) . . . . ?
C10 C9 C8 O5 -11.8(4) . . . . ?
C10 C9 C8 O4 167.8(3) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
C51 N3 C55 C54 -1.7(5) . . . . ?
C51 C52 C53 C022 177.8(3) . . . . ?
C51 C52 C53 C54 -2.9(5) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C14 C9 C8 O5 171.6(3) . . . . ?
C14 C9 C8 O4 -8.9(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C23 C24 C77 C25 -0.7(5) . . . . ?
C52 C53 C54 C55 2.3(5) . . . . ?
C63 C62 C61 C60 -2.7(5) . . . . ?
C79 C35 C36 C37 -0.9(5) . . . . ?
C79 C39 C38 C37 -1.1(8) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C33 C29 C28 O11 172.0(3) . . . . ?
C33 C29 C28 O10 -6.5(4) . . . . ?
C33 C29 C30 C31 -1.5(4) . . . . ?
C32 C78 C31 C30 1.9(5) . . . . ?
C24 C23 C27 C26 -0.7(5) . . . . ?
C61 C62 C63 C64 3.2(5) . . . . ?
C81 C82 C83 C84 1.8(5) . . . . ?
C83 C82 C81 C80 -1.6(4) . . . . ?
C022 C53 C54 C55 -178.4(3) . . . . ?
C022 C56 C57 N4 -1.0(7) . . . . ?
C022 C59 C58 N4 -0.7(8) . . . . ?
C55 N3 C51 C52 1.1(5) . . . . ?
C60 N5 C64 C63 -4.2(5) . . . . ?
C53 C022 C56 C57 -178.6(4) . . . . ?
C53 C022 C59 C58 179.4(4) . . . . ?
C15 C16 C17 C18 -179.5(3) . . . . ?
C15 C16 C21 C20 -179.9(3) . . . . ?
C64 N5 C60 C61 4.7(5) . . . . ?
C43 C46 C02O C50 179.2(3) . . . . ?
C43 C46 C47 C48 -179.0(4) . . . . ?
C84 N6 C80 C81 2.9(4) . . . . ?
C31 C78 C32 C33 -1.1(5) . . . . ?
C30 C29 C28 O11 -6.0(4) . . . . ?
C30 C29 C28 O10 175.5(3) . . . . ?
C30 C29 C33 C32 2.4(4) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C50 N2 C48 C47 1.5(7) . . . . ?
C77 C25 C26 C27 0.0(5) . . . . ?
C20 C19 C18 C17 1.0(5) . . . . ?
C26 C25 C77 C24 0.2(5) . . . . ?
C35 C79 C39 C38 4.1(7) . . . . ?
C17 C16 C15 O13 -15.3(4) . . . . ?
C17 C16 C15 O14 164.9(3) . . . . ?
C17 C16 C21 C20 0.5(5) . . . . ?
C27 C23 C24 C77 0.9(5) . . . . ?
C21 C16 C15 O13 165.1(3) . . . . ?
C21 C16 C15 O14 -14.6(5) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
C56 C022 C53 C52 -30.1(5) . . . . ?
C56 C022 C53 C54 150.7(4) . . . . ?
C56 C022 C59 C58 1.6(7) . . . . ?
C36 C37 C38 C39 -3.0(7) . . . . ?
C02O C46 C43 C41 -16.5(5) . . . . ?
C02O C46 C43 C44 165.0(3) . . . . ?
C02O C46 C47 C48 -2.7(6) . . . . ?
C3 C2 C7 C6 -1.7(8) . . . . ?
C57 N4 C58 C59 -1.1(7) . . . . ?
C4 C5 C6 C7 -1.9(8) . . . . ?
C39 C79 C35 C36 -3.0(6) . . . . ?
C48 N2 C50 C02O -1.2(6) . . . . ?
C47 C46 C43 C41 159.5(4) . . . . ?
C47 C46 C43 C44 -19.0(5) . . . . ?
C47 C46 C02O C50 3.0(6) . . . . ?
C6 C5 C4 C3 1.6(7) . . . . ?
C38 C37 C36 C35 4.0(6) . . . . ?
C59 C022 C53 C52 152.3(4) . . . . ?
C59 C022 C53 C54 -27.0(5) . . . . ?
C59 C022 C56 C57 -0.9(6) . . . . ?
C58 N4 C57 C56 2.0(6) . . . . ?
C7 C2 C3 C4 1.4(7) . . . . ?
Ni1 O1 C1 O2 1.2(4) 1_545 . . . ?
Ni1 O1 C1 C2 -177.9(2) 1_545 . . . ?
Ni1 O5 C8 O4 -4.3(3) . . . . ?
Ni1 O5 C8 C9 175.2(2) . . . . ?
Ni1 O4 C8 O5 4.2(3) . . . . ?
Ni1 O4 C8 C9 -175.4(2) . . . . ?
Ni1 N6 C80 C81 -174.6(2) . . . . ?
Ni1 N6 C84 C83 174.8(3) . . . . ?
Ni1 N1 C42 C41 -172.9(2) 3_646 . . . ?
Ni1 N1 C45 C44 173.4(3) 3_646 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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 0.980 0.272 0.968 281 53 ' '
2 -0.020 0.228 0.468 281 53 ' '
3 0.499 0.247 0.501 79 14 ' '
4 0.499 0.253 1.001 78 14 ' '
5 0.020 0.772 0.532 281 53 ' '
6 1.020 0.728 1.032 281 53 ' '
7 0.501 0.747 -0.001 79 14 ' '
8 0.501 0.753 0.499 78 14 ' '
_platon_squeeze_details          ?
