# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ups2160mscn4och3_0m_sq
_audit_block_doi                 10.5517/cc140ytx
_database_code_depnum_ccdc_archive 'CCDC 1043609'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            tetracyano-meso-tetramethoxyphenylporphyrin
_chemical_name_systematic        
;
 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II)
;
_chemical_formula_moiety         'C52 H32 N8 Ni O4'
_chemical_formula_sum            'C52 H32 N8 Ni O4'
_chemical_formula_weight         891.56
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.844(5)
_cell_length_b                   10.732(5)
_cell_length_c                   23.220(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.682(5)
_cell_angle_gamma                90
_cell_volume                     4720(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       square
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3699
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.110
_diffrn_reflns_theta_max         24.110
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2799
_reflns_number_total             3699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX) '
_computing_molecular_graphics    'ORTEP3 (WINGX) '
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1510P)²+0.2415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H14(0.056) H8(0.068) H21(0.07) H15(0.06) H18(0.06) H17(0.069)
 H7(0.068) H20(0.062) H23(0.077) H24(0.067) H25A(0.125) H25B(0.125) H25C(0.125)
 H26A(0.149) H26B(0.149) H26C(0.149)
 Fixed X: Ni1(0) H14(-0.086) H8(0.14) H21(0.366) H15(-0.1247) H18(-0.1125)
 H17(-0.1473) H7(0.0315) H20(0.2625) H23(0.2948) H24(0.193201) H25A(-0.191899)
 H25B(-0.1809) H25C(-0.1154) H26A(0.4402) H26B(0.4949) H26C(0.4713)
 Fixed Y: Ni1(0.5) H14(0.0169) H8(0.2174) H21(0.265301) H15(-0.178499)
 H18(0.141101) H17(-0.055501) H7(0.103001) H20(0.2977) H23(0.4863) H24(0.5206)
 H25A(-0.330199) H25B(-0.4228) H25C(-0.368099) H26A(0.2011) H26B(0.2886)
 H26C(0.3163)
 Fixed Z: Ni1(0) H14(-0.0416) H8(0.1846) H21(0.2409) H15(-0.0281) H18(0.1091)
 H17(0.1245) H7(0.127101) H20(0.151701) H23(0.3402) H24(0.251301) H25A(-0.0193)
 H25B(0.0362) H25C(0.028301) H26A(0.3448) H26B(0.395901) H26C(0.323601)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.0000 0.5000 0.0000 0.0336(3) Uani 1 2 d S T P . .
N1 N -0.09100(15) 0.4124(3) -0.04424(14) 0.0365(7) Uani 1 1 d . . . . .
N2 N 0.03319(16) 0.3670(3) 0.06276(14) 0.0407(8) Uani 1 1 d . . . . .
O0AA O -0.16097(17) -0.2492(3) 0.06287(16) 0.0654(9) Uani 1 1 d . . . . .
C2 C -0.20643(19) 0.3660(3) -0.11208(17) 0.0394(9) Uani 1 1 d . . . . .
C9 C 0.0972(2) 0.3573(4) 0.11406(18) 0.0439(10) Uani 1 1 d . . . . .
C1 C -0.1483(2) 0.4505(4) -0.09801(18) 0.0391(9) Uani 1 1 d . . . . .
C19 C 0.2180(2) 0.4150(4) 0.19077(18) 0.0462(10) Uani 1 1 d . . . . .
C0AA C -0.18362(19) 0.2756(3) -0.06683(18) 0.0411(9) Uani 1 1 d . . . . .
C4 C -0.1121(2) 0.3011(3) -0.02592(18) 0.0399(9) Uani 1 1 d . . . . .
C14 C -0.1000(2) 0.0035(3) -0.0088(2) 0.0456(10) Uani 1 1 d . . . . .
H14 H -0.0860 0.0169 -0.0416 0.056 Uiso 1 1 d . . . . .
C16 C -0.1398(2) -0.1369(4) 0.0494(2) 0.0497(11) Uani 1 1 d . . . . .
C6 C -0.0015(2) 0.2576(3) 0.06472(18) 0.0426(9) Uani 1 1 d . . . . .
C13 C -0.09591(19) 0.0994(3) 0.03220(18) 0.0410(9) Uani 1 1 d . . . . .
C10 C 0.15253(19) 0.4420(4) 0.13278(17) 0.0404(9) Uani 1 1 d . . . . .
C5 C -0.06931(19) 0.2254(3) 0.02334(18) 0.0405(9) Uani 1 1 d . . . . .
N3 N -0.3316(2) 0.3569(4) -0.19965(18) 0.0637(11) Uani 1 1 d . . . . .
C8 C 0.1018(2) 0.2432(4) 0.1475(2) 0.0556(12) Uani 1 1 d . . . . .
H8 H 0.1400 0.2174 0.1846 0.068 Uiso 1 1 d . . . . .
C21 C 0.3312(2) 0.3174(4) 0.2434(2) 0.0565(12) Uani 1 1 d . . . . .
H21 H 0.3660 0.2653 0.2409 0.070 Uiso 1 1 d . . . . .
C15 C -0.1216(2) -0.1138(4) -0.0002(2) 0.0482(10) Uani 1 1 d . . . . .
H15 H -0.1247 -0.1785 -0.0281 0.060 Uiso 1 1 d . . . . .
C18 C -0.1141(2) 0.0758(4) 0.0815(2) 0.0514(11) Uani 1 1 d . . . . .
H18 H -0.1125 0.1411 0.1091 0.060 Uiso 1 1 d . . . . .
C17 C -0.1362(2) -0.0393(4) 0.0911(2) 0.0542(11) Uani 1 1 d . . . . .
H17 H -0.1473 -0.0555 0.1245 0.069 Uiso 1 1 d . . . . .
C12 C -0.2300(2) 0.1801(4) -0.0625(2) 0.0554(11) Uani 1 1 d . . . . .
O1AA O 0.39969(18) 0.3596(4) 0.35432(15) 0.0844(12) Uani 1 1 d . . . . .
C11 C -0.2758(2) 0.3664(4) -0.16269(19) 0.0449(10) Uani 1 1 d . . . . .
C7 C 0.0425(2) 0.1809(4) 0.1165(2) 0.0550(12) Uani 1 1 d . . . . .
H7 H 0.0315 0.1030 0.1271 0.068 Uiso 1 1 d . . . . .
N4 N -0.2715(2) 0.1137(4) -0.0623(2) 0.0855(15) Uani 1 1 d . . . . .
C20 C 0.2698(2) 0.3386(4) 0.1888(2) 0.0500(11) Uani 1 1 d . . . . .
H20 H 0.2625 0.2977 0.1517 0.062 Uiso 1 1 d . . . . .
C23 C 0.2890(3) 0.4470(5) 0.3023(2) 0.0647(13) Uani 1 1 d . . . . .
H23 H 0.2948 0.4863 0.3402 0.077 Uiso 1 1 d . . . . .
C24 C 0.2279(2) 0.4698(5) 0.2490(2) 0.0570(12) Uani 1 1 d . . . . .
H24 H 0.1932 0.5206 0.2513 0.067 Uiso 1 1 d . . . . .
C22 C 0.3406(2) 0.3730(4) 0.2992(2) 0.0570(12) Uani 1 1 d . . . . .
C25 C -0.1624(3) -0.3510(4) 0.0241(3) 0.0787(16) Uani 1 1 d . . . . .
H25A H -0.1919 -0.3302 -0.0193 0.125 Uiso 1 1 d . . . . .
H25B H -0.1809 -0.4228 0.0362 0.125 Uiso 1 1 d . . . . .
H25C H -0.1154 -0.3681 0.0283 0.125 Uiso 1 1 d . . . . .
C26 C 0.4548(3) 0.2871(7) 0.3548(3) 0.098(2) Uani 1 1 d . . . . .
H26A H 0.4402 0.2011 0.3448 0.149 Uiso 1 1 d . . . . .
H26B H 0.4949 0.2886 0.3959 0.149 Uiso 1 1 d . . . . .
H26C H 0.4713 0.3163 0.3236 0.149 Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0371(4) 0.0261(4) 0.0331(4) 0.0040(2) 0.0103(3) -0.0059(2)
N1 0.0446(17) 0.0285(16) 0.0343(16) 0.0041(12) 0.0144(14) -0.0058(13)
N2 0.0417(17) 0.0345(17) 0.0384(17) 0.0066(13) 0.0093(14) -0.0076(14)
O0AA 0.084(2) 0.0375(16) 0.087(2) 0.0060(15) 0.0473(19) -0.0169(15)
C2 0.038(2) 0.033(2) 0.041(2) -0.0032(16) 0.0115(17) -0.0103(16)
C9 0.045(2) 0.039(2) 0.041(2) 0.0078(17) 0.0112(18) -0.0050(18)
C1 0.042(2) 0.0308(19) 0.041(2) 0.0019(17) 0.0145(17) -0.0073(17)
C19 0.052(2) 0.042(2) 0.038(2) 0.0088(17) 0.0111(18) -0.0101(19)
C0AA 0.042(2) 0.0307(19) 0.047(2) 0.0030(17) 0.0156(18) -0.0086(17)
C4 0.046(2) 0.031(2) 0.041(2) 0.0026(16) 0.0165(17) -0.0113(17)
C14 0.056(3) 0.040(2) 0.042(2) 0.0051(16) 0.021(2) -0.0053(17)
C16 0.053(2) 0.030(2) 0.062(3) 0.0076(19) 0.020(2) -0.0071(18)
C6 0.047(2) 0.032(2) 0.044(2) 0.0080(16) 0.0141(18) -0.0072(17)
C13 0.038(2) 0.032(2) 0.047(2) 0.0064(17) 0.0120(18) -0.0073(16)
C10 0.040(2) 0.037(2) 0.037(2) 0.0031(17) 0.0090(17) -0.0060(17)
C5 0.046(2) 0.0271(19) 0.047(2) 0.0034(16) 0.0177(18) -0.0085(16)
N3 0.056(2) 0.069(3) 0.053(2) -0.0052(19) 0.009(2) -0.011(2)
C8 0.052(2) 0.052(3) 0.046(2) 0.020(2) 0.0043(19) -0.009(2)
C21 0.050(2) 0.053(3) 0.057(3) 0.011(2) 0.014(2) -0.003(2)
C15 0.056(2) 0.035(2) 0.055(2) -0.0020(19) 0.025(2) -0.0091(19)
C18 0.067(3) 0.031(2) 0.060(3) 0.0008(19) 0.031(2) -0.006(2)
C17 0.067(3) 0.043(2) 0.064(3) 0.007(2) 0.039(2) -0.014(2)
C12 0.047(2) 0.046(2) 0.062(3) 0.011(2) 0.011(2) -0.013(2)
O1AA 0.053(2) 0.118(3) 0.055(2) 0.011(2) -0.0046(16) -0.003(2)
C11 0.046(2) 0.038(2) 0.045(2) 0.0040(17) 0.014(2) -0.0066(18)
C7 0.052(2) 0.039(2) 0.060(3) 0.020(2) 0.010(2) -0.0109(19)
N4 0.058(3) 0.072(3) 0.105(4) 0.032(3) 0.013(2) -0.022(2)
C20 0.049(2) 0.045(2) 0.048(2) 0.0052(18) 0.012(2) -0.0046(19)
C23 0.067(3) 0.077(3) 0.039(2) -0.005(2) 0.012(2) -0.013(3)
C24 0.052(3) 0.061(3) 0.048(3) 0.005(2) 0.011(2) -0.004(2)
C22 0.055(3) 0.062(3) 0.040(2) 0.008(2) 0.006(2) -0.010(2)
C25 0.098(4) 0.036(3) 0.109(4) -0.005(3) 0.051(4) -0.027(3)
C26 0.057(3) 0.130(6) 0.082(4) 0.023(4) 0.002(3) 0.003(4)

_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
Ni1 N1 1.977(3) 5_565 ?
Ni1 N1 1.977(3) . ?
Ni1 N2 1.949(3) 5_565 ?
Ni1 N2 1.949(3) . ?
N1 C1 1.381(5) . ?
N1 C4 1.398(4) . ?
N2 C9 1.372(5) . ?
N2 C6 1.390(4) . ?
O0AA C16 1.365(5) . ?
O0AA C25 1.408(6) . ?
C2 C1 1.438(5) . ?
C2 C0AA 1.362(5) . ?
C2 C11 1.433(5) . ?
C9 C10 1.388(5) . ?
C9 C8 1.431(6) . ?
C1 C10 1.390(6) 5_565 ?
C19 C10 1.491(5) . ?
C19 C20 1.373(6) . ?
C19 C24 1.408(6) . ?
C0AA C4 1.421(5) . ?
C0AA C12 1.441(5) . ?
C4 C5 1.383(5) . ?
C14 H14 0.935(4) . ?
C14 C13 1.379(6) . ?
C14 C15 1.379(5) . ?
C16 C15 1.376(6) . ?
C16 C17 1.407(6) . ?
C6 C5 1.380(5) . ?
C6 C7 1.429(5) . ?
C13 C5 1.508(5) . ?
C13 C18 1.372(6) . ?
C10 C1 1.390(6) 5_565 ?
N3 C11 1.126(5) . ?
C8 H8 0.939(4) . ?
C8 C7 1.323(6) . ?
C21 H21 0.938(5) . ?
C21 C20 1.394(6) . ?
C21 C22 1.364(6) . ?
C15 H15 0.934(4) . ?
C18 H18 0.940(4) . ?
C18 C17 1.368(6) . ?
C17 H17 0.915(4) . ?
C12 N4 1.123(5) . ?
O1AA C22 1.363(5) . ?
O1AA C26 1.383(7) . ?
C7 H7 0.927(4) . ?
C20 H20 0.920(4) . ?
C23 H23 0.937(5) . ?
C23 C24 1.377(6) . ?
C23 C22 1.364(7) . ?
C24 H24 0.925(5) . ?
C25 H25A 0.962(6) . ?
C25 H25B 0.955(5) . ?
C25 H25C 0.961(6) . ?
C26 H26A 0.970(8) . ?
C26 H26B 0.971(6) . ?
C26 H26C 0.975(7) . ?

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 Ni1 N1 180.0 . 5_565 ?
N2 Ni1 N1 89.77(12) 5_565 . ?
N2 Ni1 N1 90.23(12) . . ?
N2 Ni1 N1 90.23(12) 5_565 5_565 ?
N2 Ni1 N1 89.76(12) . 5_565 ?
N2 Ni1 N2 180.0 5_565 . ?
C1 N1 Ni1 127.5(2) . . ?
C1 N1 C4 105.4(3) . . ?
C4 N1 Ni1 127.1(2) . . ?
C9 N2 Ni1 128.1(2) . . ?
C9 N2 C6 103.8(3) . . ?
C6 N2 Ni1 128.0(2) . . ?
C16 O0AA C25 117.4(4) . . ?
C0AA C2 C1 106.5(3) . . ?
C0AA C2 C11 122.9(3) . . ?
C11 C2 C1 130.6(3) . . ?
N2 C9 C10 127.0(3) . . ?
N2 C9 C8 110.9(3) . . ?
C10 C9 C8 122.1(4) . . ?
N1 C1 C2 110.3(3) . . ?
N1 C1 C10 126.3(3) . 5_565 ?
C10 C1 C2 123.3(3) 5_565 . ?
C20 C19 C10 121.4(4) . . ?
C20 C19 C24 118.7(4) . . ?
C24 C19 C10 119.9(4) . . ?
C2 C0AA C4 108.0(3) . . ?
C2 C0AA C12 122.2(3) . . ?
C4 C0AA C12 129.6(3) . . ?
N1 C4 C0AA 109.7(3) . . ?
C5 C4 N1 125.3(3) . . ?
C5 C4 C0AA 125.0(3) . . ?
C13 C14 H14 119.8(4) . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.3(4) . . ?
O0AA C16 C15 125.5(4) . . ?
O0AA C16 C17 115.4(4) . . ?
C15 C16 C17 119.1(4) . . ?
N2 C6 C7 110.7(3) . . ?
C5 C6 N2 125.7(3) . . ?
C5 C6 C7 123.5(3) . . ?
C14 C13 C5 119.7(3) . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C5 121.6(4) . . ?
C9 C10 C1 121.2(3) . 5_565 ?
C9 C10 C19 118.8(3) . . ?
C1 C10 C19 119.9(3) 5_565 . ?
C4 C5 C13 119.6(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 C13 117.2(3) . . ?
C9 C8 H8 126.1(4) . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 H8 126.3(4) . . ?
C20 C21 H21 118.7(5) . . ?
C22 C21 H21 120.8(4) . . ?
C22 C21 C20 120.5(4) . . ?
C14 C15 H15 120.7(4) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 118.9(4) . . ?
C13 C18 H18 119.2(4) . . ?
C17 C18 C13 122.0(4) . . ?
C17 C18 H18 118.8(4) . . ?
C16 C17 H17 118.9(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 122.0(5) . . ?
N4 C12 C0AA 173.0(5) . . ?
C22 O1AA C26 119.3(5) . . ?
N3 C11 C2 173.2(4) . . ?
C6 C7 H7 126.8(4) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7 126.2(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.4(4) . . ?
C21 C20 H20 120.3(4) . . ?
C24 C23 H23 118.2(6) . . ?
C22 C23 H23 121.0(5) . . ?
C22 C23 C24 120.7(4) . . ?
C19 C24 H24 119.8(4) . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.3(5) . . ?
C21 C22 C23 120.0(4) . . ?
O1AA C22 C21 124.2(5) . . ?
O1AA C22 C23 115.9(4) . . ?
O0AA C25 H25A 108.9(5) . . ?
O0AA C25 H25B 109.9(5) . . ?
O0AA C25 H25C 109.5(5) . . ?
H25A C25 H25B 109.6(5) . . ?
H25A C25 H25C 109.3(6) . . ?
H25B C25 H25C 109.6(5) . . ?
O1AA C26 H26A 110.9(5) . . ?
O1AA C26 H26B 111.8(7) . . ?
O1AA C26 H26C 111.3(6) . . ?
H26A C26 H26B 107.8(6) . . ?
H26A C26 H26C 107.5(7) . . ?
H26B C26 H26C 107.4(6) . . ?

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
Ni1 N1 C1 C2 -175.1(2) . . . . ?
Ni1 N1 C1 C10 1.6(6) . . . 5_565 ?
Ni1 N1 C4 C0AA 174.3(3) . . . . ?
Ni1 N1 C4 C5 -7.4(5) . . . . ?
Ni1 N2 C9 C10 0.6(6) . . . . ?
Ni1 N2 C9 C8 -178.2(3) . . . . ?
Ni1 N2 C6 C5 -3.9(6) . . . . ?
Ni1 N2 C6 C7 176.6(3) . . . . ?
N1 C4 C5 C6 6.5(6) . . . . ?
N1 C4 C5 C13 -171.6(3) . . . . ?
N2 C9 C10 C1 -1.7(7) . . . 5_565 ?
N2 C9 C10 C19 179.3(4) . . . . ?
N2 C9 C8 C7 1.8(5) . . . . ?
N2 C6 C5 C4 -0.7(6) . . . . ?
N2 C6 C5 C13 177.5(4) . . . . ?
N2 C6 C7 C8 2.5(5) . . . . ?
O0AA C16 C15 C14 -179.1(4) . . . . ?
O0AA C16 C17 C18 178.8(4) . . . . ?
C2 C0AA C4 N1 2.8(4) . . . . ?
C2 C0AA C4 C5 -175.5(4) . . . . ?
C9 N2 C6 C5 178.1(4) . . . . ?
C9 N2 C6 C7 -1.4(5) . . . . ?
C9 C8 C7 C6 -2.6(5) . . . . ?
C1 N1 C4 C0AA -3.2(4) . . . . ?
C1 N1 C4 C5 175.1(4) . . . . ?
C1 C2 C0AA C4 -1.3(4) . . . . ?
C1 C2 C0AA C12 174.5(4) . . . . ?
C0AA C2 C1 N1 -0.7(4) . . . . ?
C0AA C2 C1 C10 -177.5(4) . . . 5_565 ?
C0AA C4 C5 C6 -175.4(4) . . . . ?
C0AA C4 C5 C13 6.5(6) . . . . ?
C4 N1 C1 C2 2.4(4) . . . . ?
C4 N1 C1 C10 179.0(4) . . . 5_565 ?
C14 C13 C5 C4 73.9(5) . . . . ?
C14 C13 C5 C6 -104.3(5) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
C6 N2 C9 C10 178.6(4) . . . . ?
C6 N2 C9 C8 -0.2(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C13 C18 C17 C16 0.6(7) . . . . ?
C10 C9 C8 C7 -177.0(4) . . . . ?
C10 C19 C20 C21 178.5(4) . . . . ?
C10 C19 C24 C23 -178.7(4) . . . . ?
C5 C6 C7 C8 -177.0(4) . . . . ?
C5 C13 C18 C17 -177.9(4) . . . . ?
C8 C9 C10 C1 177.0(4) . . . 5_565 ?
C8 C9 C10 C19 -2.0(6) . . . . ?
C15 C14 C13 C5 177.5(4) . . . . ?
C15 C14 C13 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C18 C13 C5 C4 -108.3(5) . . . . ?
C18 C13 C5 C6 73.5(5) . . . . ?
C17 C16 C15 C14 0.1(6) . . . . ?
C12 C0AA C4 N1 -172.5(4) . . . . ?
C12 C0AA C4 C5 9.2(7) . . . . ?
C11 C2 C1 N1 -179.5(4) . . . . ?
C11 C2 C1 C10 3.7(7) . . . 5_565 ?
C11 C2 C0AA C4 177.6(4) . . . . ?
C11 C2 C0AA C12 -6.6(6) . . . . ?
C7 C6 C5 C4 178.7(4) . . . . ?
C7 C6 C5 C13 -3.1(6) . . . . ?
C20 C19 C10 C9 83.1(5) . . . . ?
C20 C19 C10 C1 -95.9(5) . . . 5_565 ?
C20 C19 C24 C23 0.4(7) . . . . ?
C20 C21 C22 O1AA -178.3(4) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C24 C19 C10 C9 -97.9(5) . . . . ?
C24 C19 C10 C1 83.2(5) . . . 5_565 ?
C24 C19 C20 C21 -0.6(6) . . . . ?
C24 C23 C22 C21 -2.2(7) . . . . ?
C24 C23 C22 O1AA 178.1(4) . . . . ?
C22 C21 C20 C19 -0.6(6) . . . . ?
C22 C23 C24 C19 1.0(8) . . . . ?
C25 O0AA C16 C15 2.0(7) . . . . ?
C25 O0AA C16 C17 -177.3(4) . . . . ?
C26 O1AA C22 C21 1.1(7) . . . . ?
C26 O1AA C22 C23 -179.2(5) . . . . ?

_shelx_fab_checksum              94263
_shelx_fab_file                  
;
    6    0    0      4.72      0.00
    8    0    0    -14.51      0.00
   10    0    0    -10.46      0.00
   12    0    0     -4.17      0.00
   14    0    0      0.11      0.00
   16    0    0      1.09      0.00
   18    0    0      0.62      0.00
   20    0    0     -0.45      0.00
    3    1    0    -22.04      0.00
    5    1    0     -6.81      0.00
    7    1    0     13.45      0.00
    9    1    0     15.74      0.00
   11    1    0      7.75      0.00
   13    1    0      1.96      0.00
   15    1    0     -0.34      0.00
   17    1    0     -0.87      0.00
   19    1    0      0.38      0.00
   21    1    0     -0.29      0.00
    6    2    0     -8.01      0.00
    8    2    0    -14.17      0.00
   10    2    0     -6.37      0.00
   12    2    0     -0.74      0.00
   14    2    0      1.76      0.00
   16    2    0      1.72      0.00
   18    2    0      0.58      0.00
   20    2    0      0.07      0.00
    1    3    0      3.57      0.00
    3    3    0      5.22      0.00
    5    3    0      9.03      0.00
    7    3    0     12.35      0.00
    9    3    0      6.56      0.00
   11    3    0      0.49      0.00
   13    3    0     -1.59      0.00
   15    3    0     -2.03      0.00
   17    3    0     -0.85      0.00
   19    3    0      0.20      0.00
   21    3    0     -0.42      0.00
    0    4    0     -4.70      0.00
    2    4    0     -3.36      0.00
    4    4    0     -4.84      0.00
    6    4    0     -5.29      0.00
    8    4    0     -1.45      0.00
   10    4    0      2.49      0.00
   12    4    0      3.40      0.00
   14    4    0      2.78      0.00
   16    4    0      1.72      0.00
   18    4    0     -0.28      0.00
   20    4    0     -0.17      0.00
    1    5    0      3.30      0.00
    3    5    0      4.30      0.00
    5    5    0      3.79      0.00
    7    5    0     -0.50      0.00
    9    5    0     -2.12      0.00
   11    5    0     -3.43      0.00
   13    5    0     -2.73      0.00
   15    5    0     -2.23      0.00
   17    5    0     -0.48      0.00
   19    5    0      0.11      0.00
    0    6    0     -0.99      0.00
    2    6    0     -1.69      0.00
    4    6    0     -1.16      0.00
    6    6    0      2.95      0.00
    8    6    0      3.18      0.00
   10    6    0      3.28      0.00
   12    6    0      3.35      0.00
   14    6    0      2.37      0.00
   16    6    0      1.17      0.00
   18    6    0     -0.13      0.00
    1    7    0      2.82      0.00
    3    7    0      1.80      0.00
    5    7    0     -1.68      0.00
    7    7    0     -2.56      0.00
    9    7    0     -2.14      0.00
   11    7    0     -2.91      0.00
   13    7    0     -2.00      0.00
   15    7    0     -1.61      0.00
   17    7    0     -0.26      0.00
    0    8    0     -0.70      0.00
    2    8    0      0.04      0.00
    4    8    0      2.17      0.00
    6    8    0      2.99      0.00
    8    8    0      2.71      0.00
   10    8    0      3.03      0.00
   12    8    0      1.10      0.00
   14    8    0      0.31      0.00
   16    8    0      0.00      0.00
    1    9    0      0.61      0.00
    3    9    0     -0.38      0.00
    5    9    0     -1.11      0.00
    7    9    0     -1.40      0.00
    9    9    0     -2.32      0.00
   11    9    0     -0.99      0.00
   13    9    0      0.70      0.00
    0   10    0     -0.24      0.00
    2   10    0     -0.16      0.00
    4   10    0      0.12      0.00
    6   10    0      0.46      0.00
    8   10    0      0.85      0.00
   10   10    0      0.71      0.00
   12   10    0     -0.28      0.00
    1   11    0     -0.34      0.00
    3   11    0     -0.10      0.00
    5   11    0     -0.32      0.00
    7   11    0     -0.35      0.00
    9   11    0      0.12      0.00
    0   12    0      0.33      0.00
    2   12    0      0.18      0.00
    4   12    0     -0.10      0.00
  -21    1    1     -0.05      0.00
  -19    1    1     -0.65      0.00
  -17    1    1     -0.60      0.00
  -15    1    1      0.55      0.00
  -13    1    1      0.84      0.00
  -11    1    1      2.09      0.00
   -9    1    1      0.01      0.00
   -7    1    1     -4.22      0.00
   -5    1    1     -8.73      0.00
   -3    1    1    -20.99      0.00
   -1    1    1    -23.03      0.00
    1    1    1    -21.99      0.00
    3    1    1    -12.49      0.00
    5    1    1     -4.20      0.00
    7    1    1     -2.86      0.00
    9    1    1      1.71      0.00
   11    1    1      0.79      0.00
   13    1    1      0.49      0.00
   15    1    1     -0.37      0.00
   17    1    1     -0.94      0.00
   19    1    1     -0.41      0.00
   21    1    1      0.65      0.00
  -20    2    1      0.73      0.00
  -18    2    1      1.03      0.00
  -16    2    1      0.25      0.00
  -14    2    1     -1.25      0.00
  -12    2    1     -1.87      0.00
  -10    2    1     -5.03      0.00
   -8    2    1      0.14      0.00
   -6    2    1      1.92      0.00
   -4    2    1     12.00      0.00
   -2    2    1     20.28      0.00
    0    2    1     18.19      0.00
    4    2    1      1.77      0.00
    6    2    1      0.52      0.00
    8    2    1     -3.37      0.00
   10    2    1     -3.57      0.00
   12    2    1     -0.58      0.00
   14    2    1     -0.42      0.00
   16    2    1      1.21      0.00
   18    2    1      1.14      0.00
   20    2    1     -0.15      0.00
  -21    3    1     -0.52      0.00
  -19    3    1     -1.21      0.00
  -17    3    1     -1.32      0.00
  -15    3    1      0.26      0.00
  -13    3    1      0.09      0.00
  -11    3    1      3.00      0.00
   -9    3    1      4.29      0.00
   -7    3    1      0.71      0.00
   -5    3    1      1.36      0.00
   -3    3    1     -5.38      0.00
   -1    3    1     -2.34      0.00
    1    3    1     -3.33      0.00
    3    3    1      1.46      0.00
    5    3    1      4.98      0.00
    7    3    1      3.68      0.00
    9    3    1      5.49      0.00
   11    3    1     -0.18      0.00
   13    3    1     -0.38      0.00
   15    3    1     -1.39      0.00
   17    3    1     -1.62      0.00
   19    3    1     -1.06      0.00
  -20    4    1      0.27      0.00
  -18    4    1      0.58      0.00
  -16    4    1      0.51      0.00
  -14    4    1     -0.28      0.00
  -12    4    1      0.52      0.00
  -10    4    1     -3.07      0.00
   -8    4    1     -1.79      0.00
   -6    4    1     -3.52      0.00
   -4    4    1     -5.59      0.00
   -2    4    1     -7.06      0.00
    0    4    1     -9.61      0.00
    2    4    1     -7.34      0.00
    4    4    1     -8.64      0.00
    6    4    1     -4.89      0.00
    8    4    1     -5.31      0.00
   10    4    1     -1.30      0.00
   12    4    1      1.01      0.00
   14    4    1      0.59      0.00
   16    4    1      0.96      0.00
   18    4    1      0.36      0.00
   20    4    1      0.01      0.00
  -19    5    1     -0.34      0.00
  -17    5    1     -0.32      0.00
  -15    5    1     -0.14      0.00
  -13    5    1     -1.20      0.00
  -11    5    1     -1.99      0.00
   -9    5    1     -1.25      0.00
   -7    5    1     -1.37      0.00
   -5    5    1      3.19      0.00
   -3    5    1      5.95      0.00
   -1    5    1      8.48      0.00
    1    5    1      7.64      0.00
    3    5    1      6.14      0.00
    5    5    1      2.55      0.00
    7    5    1      0.08      0.00
    9    5    1     -0.53      0.00
   11    5    1     -2.13      0.00
   13    5    1     -0.87      0.00
   15    5    1     -0.81      0.00
   17    5    1     -0.14      0.00
   19    5    1     -0.23      0.00
  -18    6    1     -0.27      0.00
  -16    6    1     -0.89      0.00
  -14    6    1     -0.34      0.00
  -12    6    1      1.33      0.00
  -10    6    1      2.25      0.00
   -8    6    1      2.50      0.00
   -6    6    1      0.58      0.00
   -4    6    1     -2.63      0.00
   -2    6    1     -4.69      0.00
    0    6    1     -5.27      0.00
    2    6    1     -3.77      0.00
    4    6    1     -1.41      0.00
    6    6    1      1.77      0.00
    8    6    1      2.24      0.00
   10    6    1      1.78      0.00
   12    6    1      0.59      0.00
   14    6    1      0.06      0.00
   16    6    1     -0.01      0.00
   18    6    1      0.37      0.00
  -17    7    1      0.59      0.00
  -15    7    1      0.47      0.00
  -13    7    1     -0.95      0.00
  -11    7    1     -2.03      0.00
   -9    7    1     -2.84      0.00
   -7    7    1     -2.53      0.00
   -5    7    1     -1.21      0.00
   -3    7    1      0.71      0.00
   -1    7    1      2.60      0.00
    1    7    1      1.55      0.00
    3    7    1     -0.57      0.00
    5    7    1     -2.36      0.00
    7    7    1     -3.39      0.00
    9    7    1     -2.61      0.00
   11    7    1     -1.65      0.00
   13    7    1     -0.84      0.00
   15    7    1     -0.51      0.00
   17    7    1     -0.91      0.00
  -16    8    1     -0.12      0.00
  -14    8    1      0.45      0.00
  -12    8    1      1.05      0.00
  -10    8    1      1.52      0.00
   -8    8    1      2.17      0.00
   -6    8    1      1.65      0.00
   -4    8    1      0.99      0.00
   -2    8    1     -1.28      0.00
    0    8    1     -2.03      0.00
    2    8    1      0.45      0.00
    4    8    1      1.72      0.00
    6    8    1      2.33      0.00
    8    8    1      1.90      0.00
   10    8    1      1.24      0.00
   12    8    1      0.95      0.00
   14    8    1      0.43      0.00
   16    8    1      0.64      0.00
  -15    9    1     -0.51      0.00
  -13    9    1     -0.53      0.00
  -11    9    1     -1.05      0.00
   -9    9    1     -2.39      0.00
   -7    9    1     -2.48      0.00
   -5    9    1     -1.76      0.00
   -3    9    1     -1.22      0.00
   -1    9    1      0.65      0.00
    1    9    1     -0.63      0.00
    3    9    1     -2.23      0.00
    5    9    1     -2.30      0.00
    7    9    1     -2.27      0.00
    9    9    1     -1.40      0.00
   11    9    1     -0.95      0.00
   13    9    1     -0.46      0.00
  -12   10    1     -0.60      0.00
  -10   10    1      0.81      0.00
   -8   10    1      1.83      0.00
   -6   10    1      0.65      0.00
   -4   10    1      0.55      0.00
   -2   10    1     -0.63      0.00
    0   10    1     -1.49      0.00
    2   10    1      0.61      0.00
    4   10    1      0.86      0.00
    6   10    1      1.17      0.00
    8   10    1      1.20      0.00
   10   10    1      0.43      0.00
   12   10    1     -0.28      0.00
   -9   11    1     -1.06      0.00
   -7   11    1     -0.56      0.00
   -5   11    1     -0.29      0.00
   -3   11    1     -0.73      0.00
   -1   11    1      1.28      0.00
    1   11    1      0.41      0.00
    3   11    1     -0.69      0.00
    5   11    1      0.09      0.00
    7   11    1     -0.41      0.00
    9   11    1     -0.43      0.00
   -4   12    1      1.28      0.00
   -2   12    1      0.61      0.00
    0   12    1     -0.39      0.00
    2   12    1      1.12      0.00
    4   12    1      0.54      0.00
  -22    0    2     -0.15      0.00
  -20    0    2      0.11      0.00
  -18    0    2     -1.39      0.00
  -16    0    2     -0.27      0.00
  -14    0    2      2.50      0.00
  -12    0    2      7.59      0.00
  -10    0    2     13.07      0.00
   -8    0    2      4.10      0.00
   -6    0    2    -23.44      0.00
   -2    0    2    -77.88      0.00
    4    0    2     -8.22      0.00
    8    0    2     12.85      0.00
   10    0    2      5.74      0.00
   12    0    2      0.40      0.00
   14    0    2     -0.79      0.00
   16    0    2     -0.88      0.00
   18    0    2      0.56      0.00
   20    0    2     -0.28      0.00
  -21    1    2     -0.20      0.00
  -19    1    2      0.86      0.00
  -17    1    2      1.07      0.00
  -15    1    2     -0.51      0.00
  -13    1    2     -4.72      0.00
  -11    1    2    -10.51      0.00
   -9    1    2    -14.59      0.00
   -7    1    2      2.52      0.00
   -5    1    2     19.96      0.00
   -1    1    2     58.87      0.00
    3    1    2      4.24      0.00
    5    1    2     -8.90      0.00
    7    1    2    -18.48      0.00
    9    1    2    -10.70      0.00
   11    1    2     -3.73      0.00
   13    1    2     -0.22      0.00
   15    1    2      0.09      0.00
   17    1    2     -0.17      0.00
   19    1    2     -0.53      0.00
  -22    2    2     -0.43      0.00
  -20    2    2     -0.15      0.00
  -18    2    2     -1.55      0.00
  -16    2    2     -1.90      0.00
  -14    2    2     -0.56      0.00
  -12    2    2      2.67      0.00
  -10    2    2      8.74      0.00
   -8    2    2      9.46      0.00
   -6    2    2     -2.91      0.00
   -4    2    2     -9.86      0.00
    2    2    2     -0.86      0.00
    4    2    2      7.63      0.00
    6    2    2     17.05      0.00
    8    2    2     11.41      0.00
   10    2    2      2.52      0.00
   12    2    2     -1.48      0.00
   14    2    2     -1.69      0.00
   16    2    2     -0.94      0.00
   18    2    2      0.11      0.00
   20    2    2     -0.58      0.00
  -21    3    2      0.00      0.00
  -19    3    2      0.23      0.00
  -17    3    2      2.06      0.00
  -15    3    2      2.31      0.00
  -13    3    2      1.29      0.00
  -11    3    2     -1.54      0.00
   -9    3    2     -7.58      0.00
   -7    3    2     -8.43      0.00
   -5    3    2     -4.43      0.00
   -3    3    2     -2.90      0.00
   -1    3    2     -2.84      0.00
    1    3    2     -6.26      0.00
    3    3    2    -10.73      0.00
    5    3    2    -16.06      0.00
    7    3    2    -12.99      0.00
    9    3    2     -3.76      0.00
   11    3    2      0.77      0.00
   13    3    2      1.84      0.00
   15    3    2      1.19      0.00
   17    3    2     -0.10      0.00
   19    3    2      0.07      0.00
  -20    4    2      0.60      0.00
  -18    4    2     -0.84      0.00
  -16    4    2     -2.98      0.00
  -14    4    2     -3.43      0.00
  -12    4    2     -3.66      0.00
  -10    4    2     -1.09      0.00
   -8    4    2      2.89      0.00
   -6    4    2      5.27      0.00
   -4    4    2      3.26      0.00
   -2    4    2      3.80      0.00
    0    4    2      4.57      0.00
    2    4    2      5.02      0.00
    4    4    2      7.40      0.00
    6    4    2      5.16      0.00
    8    4    2      0.19      0.00
   10    4    2     -2.86      0.00
   12    4    2     -2.80      0.00
   14    4    2     -2.40      0.00
   16    4    2     -0.47      0.00
   18    4    2      0.41      0.00
  -19    5    2     -0.37      0.00
  -17    5    2      1.54      0.00
  -15    5    2      2.64      0.00
  -13    5    2      3.42      0.00
  -11    5    2      2.28      0.00
   -9    5    2      0.37      0.00
   -7    5    2     -2.73      0.00
   -5    5    2     -5.64      0.00
   -3    5    2     -3.72      0.00
   -1    5    2     -3.83      0.00
    1    5    2     -4.03      0.00
    3    5    2     -4.46      0.00
    5    5    2     -1.06      0.00
    7    5    2      1.35      0.00
    9    5    2      2.31      0.00
   11    5    2      2.45      0.00
   13    5    2      2.31      0.00
   15    5    2      1.56      0.00
   17    5    2     -0.09      0.00
   19    5    2     -0.07      0.00
  -18    6    2      0.04      0.00
  -16    6    2     -1.56      0.00
  -14    6    2     -2.49      0.00
  -12    6    2     -3.22      0.00
  -10    6    2     -1.57      0.00
   -8    6    2     -1.83      0.00
   -6    6    2      0.93      0.00
   -4    6    2      2.97      0.00
   -2    6    2      1.43      0.00
    0    6    2      1.10      0.00
    2    6    2      0.91      0.00
    4    6    2     -2.36      0.00
    6    6    2     -4.30      0.00
    8    6    2     -3.02      0.00
   10    6    2     -3.33      0.00
   12    6    2     -2.62      0.00
   14    6    2     -2.23      0.00
   16    6    2     -0.49      0.00
   18    6    2      0.03      0.00
  -17    7    2      0.95      0.00
  -15    7    2      1.66      0.00
  -13    7    2      2.49      0.00
  -11    7    2      2.56      0.00
   -9    7    2      1.23      0.00
   -7    7    2      1.19      0.00
   -5    7    2     -1.71      0.00
   -3    7    2     -3.24      0.00
   -1    7    2     -2.46      0.00
    1    7    2     -1.50      0.00
    3    7    2      1.18      0.00
    5    7    2      3.21      0.00
    7    7    2      1.95      0.00
    9    7    2      2.38      0.00
   11    7    2      2.03      0.00
   13    7    2      1.40      0.00
   15    7    2      0.58      0.00
   17    7    2     -0.13      0.00
  -16    8    2     -0.70      0.00
  -14    8    2     -0.43      0.00
  -12    8    2     -2.22      0.00
  -10    8    2     -2.76      0.00
   -8    8    2     -1.70      0.00
   -6    8    2     -1.44      0.00
   -4    8    2      0.07      0.00
   -2    8    2      0.70      0.00
    0    8    2     -0.05      0.00
    2    8    2     -1.88      0.00
    4    8    2     -3.44      0.00
    6    8    2     -2.68      0.00
    8    8    2     -2.70      0.00
   10    8    2     -2.09      0.00
   12    8    2     -0.15      0.00
   14    8    2      0.26      0.00
  -15    9    2     -0.31      0.00
  -13    9    2     -0.36      0.00
  -11    9    2      1.69      0.00
   -9    9    2      1.29      0.00
   -7    9    2      0.15      0.00
   -5    9    2      0.16      0.00
   -3    9    2     -0.41      0.00
   -1    9    2     -0.63      0.00
    1    9    2     -0.01      0.00
    3    9    2      1.18      0.00
    5    9    2      1.51      0.00
    7    9    2      1.74      0.00
    9    9    2      1.86      0.00
   11    9    2      0.02      0.00
   13    9    2     -0.61      0.00
  -12   10    2      0.27      0.00
  -10   10    2     -0.54      0.00
   -8   10    2     -0.20      0.00
   -6   10    2     -0.09      0.00
   -4   10    2     -0.28      0.00
   -2   10    2     -0.10      0.00
    0   10    2      0.14      0.00
    2   10    2      0.12      0.00
    4   10    2     -0.60      0.00
    6   10    2     -0.87      0.00
    8   10    2     -0.85      0.00
   10   10    2     -0.36      0.00
   -9   11    2      0.09      0.00
   -7   11    2      0.48      0.00
   -5   11    2      0.42      0.00
   -3   11    2      0.43      0.00
   -1   11    2      0.34      0.00
    1   11    2     -0.12      0.00
    3   11    2     -0.16      0.00
    5   11    2      0.40      0.00
    7   11    2     -0.08      0.00
   -4   12    2     -0.10      0.00
   -2   12    2     -0.24      0.00
    0   12    2     -0.27      0.00
    2   12    2      0.08      0.00
  -21    1    3      0.35      0.00
  -19    1    3      0.15      0.00
  -17    1    3     -0.30      0.00
  -15    1    3     -1.46      0.00
  -13    1    3     -1.65      0.00
  -11    1    3     -2.13      0.00
   -9    1    3      2.34      0.00
   -7    1    3      5.24      0.00
   -5    1    3     13.34      0.00
   -3    1    3     17.79      0.00
   -1    1    3     15.77      0.00
    1    1    3     13.22      0.00
    3    1    3      4.28      0.00
    5    1    3      3.41      0.00
    7    1    3     -0.01      0.00
    9    1    3     -1.35      0.00
   11    1    3      0.03      0.00
   13    1    3      0.05      0.00
   15    1    3      0.95      0.00
   17    1    3      0.82      0.00
   19    1    3     -0.35      0.00
  -22    2    3     -0.43      0.00
  -20    2    3     -0.35      0.00
  -18    2    3     -0.20      0.00
  -16    2    3      1.51      0.00
  -14    2    3      1.74      0.00
  -12    2    3      3.62      0.00
  -10    2    3      2.27      0.00
   -8    2    3     -2.89      0.00
   -6    2    3     -6.63      0.00
   -4    2    3    -16.63      0.00
   -2    2    3    -13.66      0.00
    0    2    3    -13.01      0.00
    2    2    3     -4.51      0.00
    4    2    3      1.21      0.00
    6    2    3      0.73      0.00
    8    2    3      4.40      0.00
   10    2    3      0.56      0.00
   12    2    3      0.39      0.00
   14    2    3     -0.74      0.00
   16    2    3     -1.45      0.00
   18    2    3     -0.67      0.00
   20    2    3      0.77      0.00
  -21    3    3      0.96      0.00
  -19    3    3      0.71      0.00
  -17    3    3     -0.17      0.00
  -15    3    3     -1.54      0.00
  -13    3    3     -0.80      0.00
  -11    3    3     -3.79      0.00
   -9    3    3      0.31      0.00
   -7    3    3      0.82      0.00
   -5    3    3      3.98      0.00
   -3    3    3      4.16      0.00
   -1    3    3     -0.27      0.00
    1    3    3     -1.13      0.00
    3    3    3     -8.31      0.00
    5    3    3     -5.32      0.00
    7    3    3     -5.93      0.00
    9    3    3     -1.57      0.00
   11    3    3      1.52      0.00
   13    3    3      1.05      0.00
   15    3    3      2.04      0.00
   17    3    3      1.60      0.00
   19    3    3      0.54      0.00
  -20    4    3     -0.65      0.00
  -18    4    3     -0.44      0.00
  -16    4    3      0.96      0.00
  -14    4    3     -0.01      0.00
  -12    4    3      0.22      0.00
  -10    4    3      0.93      0.00
   -8    4    3     -0.97      0.00
   -6    4    3      3.00      0.00
   -4    4    3      3.80      0.00
   -2    4    3      8.45      0.00
    0    4    3      9.04      0.00
    2    4    3     11.25      0.00
    4    4    3      9.84      0.00
    6    4    3      6.43      0.00
    8    4    3      3.82      0.00
   10    4    3     -1.58      0.00
   12    4    3     -1.00      0.00
   14    4    3     -1.42      0.00
   16    4    3     -0.58      0.00
   18    4    3     -0.50      0.00
  -19    5    3      0.81      0.00
  -17    5    3      0.17      0.00
  -15    5    3     -0.02      0.00
  -13    5    3      2.00      0.00
  -11    5    3      1.93      0.00
   -9    5    3      2.87      0.00
   -7    5    3      0.50      0.00
   -5    5    3     -3.82      0.00
   -3    5    3     -6.31      0.00
   -1    5    3     -8.13      0.00
    1    5    3     -7.66      0.00
    3    5    3     -6.57      0.00
    5    5    3     -2.36      0.00
    7    5    3     -0.93      0.00
    9    5    3      1.83      0.00
   11    5    3      2.08      0.00
   13    5    3      1.78      0.00
   15    5    3      0.87      0.00
   17    5    3      0.06      0.00
  -18    6    3      0.96      0.00
  -16    6    3      1.14      0.00
  -14    6    3     -0.06      0.00
  -12    6    3     -1.41      0.00
  -10    6    3     -1.80      0.00
   -8    6    3     -1.50      0.00
   -6    6    3      1.16      0.00
   -4    6    3      3.75      0.00
   -2    6    3      5.27      0.00
    0    6    3      4.48      0.00
    2    6    3      2.89      0.00
    4    6    3      0.10      0.00
    6    6    3     -1.53      0.00
    8    6    3     -1.31      0.00
   10    6    3     -1.15      0.00
   12    6    3     -1.11      0.00
   14    6    3     -1.30      0.00
   16    6    3     -0.30      0.00
  -17    7    3     -1.44      0.00
  -15    7    3     -0.15      0.00
  -13    7    3      1.04      0.00
  -11    7    3      1.80      0.00
   -9    7    3      1.94      0.00
   -7    7    3      1.47      0.00
   -5    7    3      0.34      0.00
   -3    7    3     -1.97      0.00
   -1    7    3     -2.00      0.00
    1    7    3      0.32      0.00
    3    7    3      1.95      0.00
    5    7    3      3.18      0.00
    7    7    3      2.67      0.00
    9    7    3      1.76      0.00
   11    7    3      1.53      0.00
   13    7    3      1.80      0.00
   15    7    3      1.72      0.00
  -16    8    3      0.48      0.00
  -14    8    3     -0.42      0.00
  -12    8    3     -0.84      0.00
  -10    8    3     -1.65      0.00
   -8    8    3     -1.30      0.00
   -6    8    3     -0.99      0.00
   -4    8    3      0.16      0.00
   -2    8    3      1.90      0.00
    0    8    3      0.08      0.00
    2    8    3     -1.73      0.00
    4    8    3     -2.23      0.00
    6    8    3     -2.06      0.00
    8    8    3     -1.21      0.00
   10    8    3     -0.96      0.00
   12    8    3     -0.35      0.00
   14    8    3     -0.63      0.00
  -15    9    3      0.30      0.00
  -13    9    3      0.42      0.00
  -11    9    3      1.80      0.00
   -9    9    3      2.67      0.00
   -7    9    3      1.11      0.00
   -5    9    3      0.80      0.00
   -3    9    3     -0.21      0.00
   -1    9    3     -0.22      0.00
    1    9    3      1.86      0.00
    3    9    3      2.19      0.00
    5    9    3      2.03      0.00
    7    9    3      1.37      0.00
    9    9    3      1.28      0.00
   11    9    3      0.43      0.00
   13    9    3      0.12      0.00
  -12   10    3      0.43      0.00
  -10   10    3     -1.65      0.00
   -8   10    3     -1.01      0.00
   -6   10    3      0.42      0.00
   -4   10    3      0.12      0.00
   -2   10    3      1.40      0.00
    0   10    3      0.31      0.00
    2   10    3     -0.95      0.00
    4   10    3     -0.77      0.00
    6   10    3     -0.75      0.00
    8   10    3     -0.87      0.00
   10   10    3     -0.46      0.00
   -9   11    3      1.38      0.00
   -7   11    3      0.18      0.00
   -5   11    3      0.64      0.00
   -3   11    3     -0.12      0.00
   -1   11    3     -1.35      0.00
    1   11    3      0.33      0.00
    3   11    3      0.11      0.00
    5   11    3     -0.38      0.00
    7   11    3      0.03      0.00
   -4   12    3     -1.21      0.00
   -2   12    3      0.47      0.00
    0   12    3      0.05      0.00
    2   12    3     -0.78      0.00
  -22    0    4     -0.57      0.00
  -20    0    4      0.66      0.00
  -18    0    4      0.43      0.00
  -16    0    4     -1.36      0.00
  -14    0    4     -4.86      0.00
  -12    0    4     -8.70      0.00
  -10    0    4     -9.49      0.00
   -8    0    4     11.34      0.00
   -6    0    4     28.16      0.00
    2    0    4      3.70      0.00
    4    0    4     -5.10      0.00
    8    0    4     -6.81      0.00
   10    0    4     -0.82      0.00
   12    0    4      1.53      0.00
   14    0    4      0.80      0.00
   16    0    4      0.16      0.00
   18    0    4     -0.78      0.00
  -21    1    4     -0.03      0.00
  -19    1    4     -1.24      0.00
  -17    1    4     -0.22      0.00
  -15    1    4      2.14      0.00
  -13    1    4      5.97      0.00
  -11    1    4     10.84      0.00
   -9    1    4      5.17      0.00
   -7    1    4    -14.73      0.00
   -3    1    4    -42.17      0.00
   -1    1    4    -30.25      0.00
    1    1    4     -0.42      0.00
    3    1    4      6.90      0.00
    5    1    4     16.82      0.00
    7    1    4     12.96      0.00
    9    1    4      4.80      0.00
   11    1    4      0.13      0.00
   13    1    4      0.08      0.00
   15    1    4     -0.01      0.00
   17    1    4      0.90      0.00
   19    1    4     -0.09      0.00
  -22    2    4      0.17      0.00
  -20    2    4      0.90      0.00
  -18    2    4      1.90      0.00
  -16    2    4      1.46      0.00
  -14    2    4     -0.50      0.00
  -12    2    4     -3.79      0.00
  -10    2    4     -8.43      0.00
   -8    2    4     -0.91      0.00
   -6    2    4      8.35      0.00
   -4    2    4     14.50      0.00
   -2    2    4     18.36      0.00
    0    2    4      0.95      0.00
    2    2    4    -10.25      0.00
    4    2    4    -17.09      0.00
    6    2    4    -15.58      0.00
    8    2    4     -4.73      0.00
   10    2    4      1.04      0.00
   12    2    4      2.08      0.00
   14    2    4      1.00      0.00
   16    2    4      0.25      0.00
   18    2    4      0.03      0.00
  -21    3    4      0.00      0.00
  -19    3    4     -1.55      0.00
  -17    3    4     -2.83      0.00
  -15    3    4     -2.15      0.00
  -13    3    4     -0.88      0.00
  -11    3    4      3.18      0.00
   -9    3    4      7.13      0.00
   -7    3    4      4.43      0.00
   -5    3    4      1.60      0.00
   -3    3    4      1.40      0.00
   -1    3    4      6.19      0.00
    1    3    4     13.44      0.00
    3    3    4     18.59      0.00
    5    3    4     17.93      0.00
    7    3    4      7.96      0.00
    9    3    4      0.44      0.00
   11    3    4     -1.68      0.00
   13    3    4     -1.32      0.00
   15    3    4     -0.05      0.00
   17    3    4      0.47      0.00
   19    3    4     -0.38      0.00
  -20    4    4      0.10      0.00
  -18    4    4      2.76      0.00
  -16    4    4      3.42      0.00
  -14    4    4      3.40      0.00
  -12    4    4      2.04      0.00
  -10    4    4     -1.11      0.00
   -8    4    4     -4.40      0.00
   -6    4    4     -4.17      0.00
   -4    4    4     -2.49      0.00
   -2    4    4     -4.78      0.00
    0    4    4     -6.51      0.00
    2    4    4     -8.93      0.00
    4    4    4     -8.38      0.00
    6    4    4     -3.49      0.00
    8    4    4      1.39      0.00
   10    4    4      2.84      0.00
   12    4    4      2.88      0.00
   14    4    4      1.47      0.00
   16    4    4     -0.59      0.00
   18    4    4     -0.32      0.00
  -21    5    4      0.75      0.00
  -19    5    4     -0.49      0.00
  -17    5    4     -2.30      0.00
  -15    5    4     -2.52      0.00
  -13    5    4     -2.15      0.00
  -11    5    4      0.45      0.00
   -9    5    4      2.07      0.00
   -7    5    4      5.85      0.00
   -5    5    4      5.50      0.00
   -1    5    4      4.87      0.00
    1    5    4      4.89      0.00
    3    5    4      3.20      0.00
    5    5    4      0.45      0.00
    7    5    4     -0.36      0.00
    9    5    4     -1.48      0.00
   11    5    4     -1.82      0.00
   13    5    4     -2.29      0.00
   15    5    4     -0.28      0.00
   17    5    4      0.49      0.00
  -20    6    4     -0.62      0.00
  -18    6    4      0.53      0.00
  -16    6    4      1.35      0.00
  -14    6    4      2.29      0.00
  -12    6    4      0.99      0.00
  -10    6    4     -0.35      0.00
   -8    6    4     -0.87      0.00
   -6    6    4     -3.93      0.00
   -4    6    4     -2.80      0.00
   -2    6    4     -1.25      0.00
    0    6    4     -0.62      0.00
    2    6    4      1.23      0.00
    4    6    4      3.62      0.00
    6    6    4      2.46      0.00
    8    6    4      2.42      0.00
   10    6    4      2.38      0.00
   12    6    4      2.31      0.00
   14    6    4      1.47      0.00
   16    6    4      0.13      0.00
  -19    7    4     -0.17      0.00
  -17    7    4     -0.96      0.00
  -15    7    4     -1.28      0.00
  -13    7    4     -2.35      0.00
  -11    7    4     -0.68      0.00
   -9    7    4      0.17      0.00
   -7    7    4      1.42      0.00
   -5    7    4      3.46      0.00
   -3    7    4      2.46      0.00
   -1    7    4      1.16      0.00
    1    7    4     -0.46      0.00
    3    7    4     -2.50      0.00
    5    7    4     -1.81      0.00
    7    7    4     -1.45      0.00
    9    7    4     -1.86      0.00
   11    7    4     -0.59      0.00
   13    7    4     -0.27      0.00
   15    7    4      0.22      0.00
  -16    8    4      0.32      0.00
  -14    8    4      0.60      0.00
  -12    8    4      2.19      0.00
  -10    8    4      0.82      0.00
   -8    8    4      0.14      0.00
   -6    8    4     -0.30      0.00
   -4    8    4     -0.83      0.00
   -2    8    4     -0.09      0.00
    0    8    4      1.05      0.00
    2    8    4      2.69      0.00
    4    8    4      2.68      0.00
    6    8    4      2.10      0.00
    8    8    4      2.55      0.00
   10    8    4      0.74      0.00
   12    8    4     -0.69      0.00
   14    8    4     -0.91      0.00
  -15    9    4      0.69      0.00
  -13    9    4     -0.08      0.00
  -11    9    4     -1.03      0.00
   -9    9    4      0.50      0.00
   -7    9    4      0.54      0.00
   -5    9    4      0.33      0.00
   -3    9    4      0.52      0.00
   -1    9    4      0.42      0.00
    1    9    4     -0.31      0.00
    3    9    4     -1.33      0.00
    5    9    4     -1.17      0.00
    7    9    4     -1.42      0.00
    9    9    4     -0.91      0.00
   11    9    4      0.45      0.00
  -12   10    4     -0.34      0.00
  -10   10    4      0.04      0.00
   -8   10    4     -0.18      0.00
   -6   10    4      0.47      0.00
   -4   10    4      0.65      0.00
   -2   10    4      0.39      0.00
    0   10    4     -0.13      0.00
    2   10    4      0.36      0.00
    4   10    4      1.03      0.00
    6   10    4      0.48      0.00
    8   10    4      0.50      0.00
   10   10    4      0.02      0.00
   -9   11    4     -0.38      0.00
   -7   11    4     -0.40      0.00
   -5   11    4     -0.48      0.00
   -3   11    4     -0.38      0.00
   -1   11    4      0.00      0.00
    1   11    4      0.63      0.00
    3   11    4      0.03      0.00
    5   11    4      0.15      0.00
    7   11    4      0.55      0.00
   -4   12    4      0.13      0.00
   -2   12    4      0.27      0.00
    0   12    4      0.20      0.00
    2   12    4     -0.04      0.00
  -23    1    5     -0.25      0.00
  -21    1    5      0.52      0.00
  -19    1    5      0.40      0.00
  -17    1    5      1.43      0.00
  -15    1    5      1.87      0.00
  -13    1    5      2.04      0.00
  -11    1    5      0.37      0.00
   -9    1    5     -2.50      0.00
   -7    1    5     -4.89      0.00
   -5    1    5     -9.65      0.00
   -3    1    5     -7.71      0.00
   -1    1    5     -9.06      0.00
    1    1    5     -5.20      0.00
    3    1    5     -2.03      0.00
    5    1    5     -1.29      0.00
    7    1    5      1.48      0.00
    9    1    5     -0.48      0.00
   11    1    5     -0.37      0.00
   13    1    5     -0.71      0.00
   15    1    5     -0.92      0.00
   17    1    5     -0.23      0.00
   19    1    5      0.71      0.00
  -22    2    5     -0.11      0.00
  -20    2    5     -0.81      0.00
  -18    2    5     -1.03      0.00
  -16    2    5     -2.60      0.00
  -14    2    5     -1.97      0.00
  -12    2    5     -3.10      0.00
  -10    2    5      1.30      0.00
   -8    2    5      3.04      0.00
   -6    2    5      8.53      0.00
   -4    2    5      9.06      0.00
   -2    2    5      6.49      0.00
    0    2    5      6.33      0.00
    2    2    5     -1.39      0.00
    4    2    5     -0.29      0.00
    6    2    5     -3.07      0.00
    8    2    5     -1.18      0.00
   10    2    5      0.74      0.00
   12    2    5      0.30      0.00
   14    2    5      1.52      0.00
   16    2    5      1.28      0.00
   18    2    5     -0.24      0.00
  -21    3    5     -0.16      0.00
  -19    3    5      0.11      0.00
  -17    3    5      1.72      0.00
  -15    3    5      0.86      0.00
  -13    3    5      1.19      0.00
  -11    3    5      0.91      0.00
   -9    3    5     -2.46      0.00
   -7    3    5     -1.73      0.00
   -5    3    5     -3.98      0.00
   -3    3    5      1.80      0.00
   -1    3    5      2.84      0.00
    1    3    5      7.91      0.00
    3    3    5      8.32      0.00
    5    3    5      5.09      0.00
    7    3    5      3.40      0.00
    9    3    5     -1.92      0.00
   11    3    5     -0.99      0.00
   13    3    5     -2.02      0.00
   15    3    5     -1.91      0.00
   17    3    5     -1.20      0.00
  -20    4    5      0.47      0.00
  -18    4    5     -0.72      0.00
  -16    4    5     -1.37      0.00
  -14    4    5      1.05      0.00
  -12    4    5     -0.01      0.00
  -10    4    5      2.10      0.00
   -8    4    5      0.45      0.00
   -6    4    5     -2.19      0.00
   -4    4    5     -5.13      0.00
   -2    4    5     -9.65      0.00
    0    4    5    -11.35      0.00
    2    4    5    -12.77      0.00
    4    4    5     -7.27      0.00
    6    4    5     -4.56      0.00
    8    4    5      0.76      0.00
   10    4    5      1.70      0.00
   12    4    5      1.39      0.00
   14    4    5      1.18      0.00
   16    4    5      0.39      0.00
   18    4    5      0.49      0.00
  -21    5    5     -1.52      0.00
  -19    5    5     -0.70      0.00
  -17    5    5      0.56      0.00
  -15    5    5     -0.66      0.00
  -13    5    5     -2.15      0.00
  -11    5    5     -2.43      0.00
   -9    5    5     -2.98      0.00
   -7    5    5      1.05      0.00
   -5    5    5      3.75      0.00
   -3    5    5      6.59      0.00
   -1    5    5      7.70      0.00
    1    5    5      7.76      0.00
    3    5    5      4.35      0.00
    5    5    5      1.30      0.00
    7    5    5     -0.81      0.00
    9    5    5     -2.74      0.00
   11    5    5     -2.33      0.00
   13    5    5     -2.09      0.00
   15    5    5      0.18      0.00
   17    5    5     -0.15      0.00
  -20    6    5     -0.14      0.00
  -18    6    5     -1.33      0.00
  -16    6    5     -1.16      0.00
  -14    6    5      0.05      0.00
  -12    6    5      0.67      0.00
  -10    6    5      0.95      0.00
   -8    6    5      0.03      0.00
   -6    6    5     -2.43      0.00
   -4    6    5     -4.36      0.00
   -2    6    5     -4.52      0.00
    0    6    5     -2.92      0.00
    2    6    5     -1.16      0.00
    4    6    5      0.64      0.00
    6    6    5      0.63      0.00
    8    6    5      1.10      0.00
   10    6    5      1.61      0.00
   12    6    5      2.43      0.00
   14    6    5      0.88      0.00
   16    6    5     -0.47      0.00
  -19    7    5      1.19      0.00
  -17    7    5      0.93      0.00
  -15    7    5      0.00      0.00
  -13    7    5     -0.68      0.00
  -11    7    5     -1.01      0.00
   -9    7    5     -0.79      0.00
   -7    7    5     -0.74      0.00
   -5    7    5      0.81      0.00
   -3    7    5      1.88      0.00
   -1    7    5     -0.30      0.00
    1    7    5     -2.15      0.00
    3    7    5     -2.70      0.00
    5    7    5     -2.29      0.00
    7    7    5     -1.51      0.00
    9    7    5     -1.59      0.00
   11    7    5     -2.11      0.00
   13    7    5     -2.40      0.00
   15    7    5     -1.15      0.00
  -16    8    5     -0.39      0.00
  -14    8    5     -0.12      0.00
  -12    8    5      0.76      0.00
  -10    8    5      0.75      0.00
   -8    8    5      0.13      0.00
   -6    8    5      0.26      0.00
   -4    8    5     -1.06      0.00
   -2    8    5     -0.40      0.00
    0    8    5      1.75      0.00
    2    8    5      2.17      0.00
    4    8    5      2.02      0.00
    6    8    5      1.14      0.00
    8    8    5      0.89      0.00
   10    8    5      0.04      0.00
   12    8    5     -0.04      0.00
   14    8    5      0.44      0.00
  -15    9    5      0.05      0.00
  -13    9    5     -0.56      0.00
  -11    9    5     -2.28      0.00
   -9    9    5     -1.02      0.00
   -7    9    5      0.32      0.00
   -5    9    5      0.12      0.00
   -3    9    5      0.49      0.00
   -1    9    5     -1.05      0.00
    1    9    5     -1.93      0.00
    3    9    5     -1.99      0.00
    5    9    5     -1.35      0.00
    7    9    5     -1.13      0.00
    9    9    5     -0.62      0.00
   11    9    5      0.73      0.00
  -12   10    5      0.34      0.00
  -10   10    5      1.43      0.00
   -8   10    5     -0.83      0.00
   -6   10    5     -0.91      0.00
   -4   10    5     -0.80      0.00
   -2   10    5     -0.86      0.00
    0   10    5      0.62      0.00
    2   10    5      0.84      0.00
    4   10    5      0.52      0.00
    6   10    5      0.29      0.00
    8   10    5      0.70      0.00
   10   10    5     -0.30      0.00
   -9   11    5     -0.78      0.00
   -7   11    5      0.20      0.00
   -5   11    5     -0.33      0.00
   -3   11    5      1.08      0.00
   -1   11    5      0.46      0.00
    1   11    5     -0.51      0.00
    3   11    5      0.25      0.00
    5   11    5      0.54      0.00
   -4   12    5      0.02      0.00
   -2   12    5     -0.99      0.00
    0   12    5      0.28      0.00
  -22    0    6      0.69      0.00
  -20    0    6     -0.47      0.00
  -18    0    6      0.68      0.00
  -16    0    6      2.64      0.00
  -14    0    6      5.28      0.00
  -12    0    6      8.40      0.00
  -10    0    6      2.15      0.00
   -8    0    6    -15.40      0.00
    0    0    6      1.99      0.00
    2    0    6      4.00      0.00
    4    0    6     10.70      0.00
    8    0    6      0.17      0.00
   10    0    6     -3.35      0.00
   12    0    6     -1.48      0.00
   14    0    6     -0.78      0.00
   16    0    6      1.18      0.00
   18    0    6      0.63      0.00
  -23    1    6     -0.52      0.00
  -21    1    6      0.41      0.00
  -19    1    6      0.55      0.00
  -17    1    6     -0.59      0.00
  -15    1    6     -3.17      0.00
  -13    1    6     -6.22      0.00
  -11    1    6     -8.66      0.00
   -9    1    6      4.14      0.00
   -7    1    6     14.10      0.00
   -5    1    6     20.99      0.00
   -3    1    6     25.48      0.00
   -1    1    6      0.70      0.00
    1    1    6     -9.47      0.00
    5    1    6    -13.26      0.00
    7    1    6     -4.64      0.00
    9    1    6      0.74      0.00
   11    1    6      1.36      0.00
   13    1    6      0.06      0.00
   15    1    6     -0.39      0.00
   17    1    6     -1.12      0.00
  -22    2    6     -0.27      0.00
  -20    2    6     -1.44      0.00
  -18    2    6     -1.80      0.00
  -16    2    6     -0.81      0.00
  -14    2    6      1.09      0.00
  -12    2    6      4.97      0.00
  -10    2    6      4.69      0.00
   -8    2    6     -5.42      0.00
   -6    2    6     -9.32      0.00
   -4    2    6    -13.03      0.00
   -2    2    6     -2.66      0.00
    0    2    6     12.91      0.00
    4    2    6     16.60      0.00
    6    2    6      6.59      0.00
    8    2    6     -0.86      0.00
   10    2    6     -2.99      0.00
   12    2    6     -1.50      0.00
   14    2    6     -0.68      0.00
   16    2    6      0.31      0.00
   18    2    6     -0.22      0.00
  -21    3    6      0.84      0.00
  -19    3    6      2.52      0.00
  -17    3    6      2.48      0.00
  -15    3    6      1.56      0.00
  -13    3    6     -0.37      0.00
  -11    3    6     -4.41      0.00
   -9    3    6     -4.22      0.00
   -7    3    6     -0.64      0.00
   -5    3    6     -0.40      0.00
   -3    3    6     -5.07      0.00
   -1    3    6    -14.50      0.00
    1    3    6    -19.93      0.00
    3    3    6    -19.45      0.00
    5    3    6    -11.24      0.00
    7    3    6     -1.92      0.00
    9    3    6      1.48      0.00
   11    3    6      1.66      0.00
   13    3    6      0.27      0.00
   15    3    6     -0.79      0.00
   17    3    6     -0.26      0.00
  -22    4    6     -0.01      0.00
  -20    4    6     -1.78      0.00
  -18    4    6     -3.09      0.00
  -16    4    6     -2.46      0.00
  -14    4    6     -1.95      0.00
  -12    4    6      0.18      0.00
  -10    4    6      2.50      0.00
   -8    4    6      3.91      0.00
   -6    4    6      2.19      0.00
   -4    4    6      3.44      0.00
   -2    4    6      7.08      0.00
    0    4    6      9.56      0.00
    2    4    6      9.62      0.00
    4    4    6      5.86      0.00
    6    4    6      0.72      0.00
    8    4    6     -2.39      0.00
   10    4    6     -2.97      0.00
   12    4    6     -2.38      0.00
   14    4    6      0.25      0.00
   16    4    6      0.89      0.00
  -21    5    6     -0.23      0.00
  -19    5    6      1.58      0.00
  -17    5    6      1.55      0.00
  -15    5    6      1.42      0.00
  -13    5    6     -0.48      0.00
  -11    5    6     -2.17      0.00
   -9    5    6     -4.36      0.00
   -7    5    6     -6.55      0.00
   -5    5    6     -4.68      0.00
   -3    5    6     -4.81      0.00
   -1    5    6     -4.96      0.00
    1    5    6     -4.32      0.00
    3    5    6     -2.45      0.00
    5    5    6     -1.83      0.00
    7    5    6     -0.20      0.00
    9    5    6      1.01      0.00
   11    5    6      2.04      0.00
   13    5    6      1.09      0.00
   15    5    6     -0.76      0.00
  -20    6    6      0.15      0.00
  -18    6    6     -0.64      0.00
  -16    6    6     -0.85      0.00
  -14    6    6     -0.91      0.00
  -12    6    6      1.54      0.00
  -10    6    6      1.78      0.00
   -8    6    6      3.86      0.00
   -6    6    6      4.39      0.00
   -4    6    6      1.82      0.00
   -2    6    6      0.55      0.00
    0    6    6     -0.48      0.00
    2    6    6     -1.87      0.00
    4    6    6     -1.27      0.00
    6    6    6     -0.89      0.00
    8    6    6     -1.78      0.00
   10    6    6     -1.55      0.00
   12    6    6     -1.88      0.00
   14    6    6     -0.69      0.00
   16    6    6     -0.13      0.00
  -19    7    6      0.21      0.00
  -17    7    6      0.25      0.00
  -15    7    6      1.04      0.00
  -13    7    6      0.84      0.00
  -11    7    6     -1.17      0.00
   -9    7    6     -1.53      0.00
   -7    7    6     -3.18      0.00
   -5    7    6     -2.84      0.00
   -3    7    6     -1.07      0.00
   -1    7    6      0.02      0.00
    1    7    6      1.33      0.00
    3    7    6      1.23      0.00
    5    7    6      0.52      0.00
    7    7    6      1.30      0.00
    9    7    6      0.03      0.00
   11    7    6     -0.72      0.00
   13    7    6     -0.32      0.00
  -18    8    6     -0.20      0.00
  -16    8    6      0.53      0.00
  -14    8    6     -0.75      0.00
  -12    8    6     -0.69      0.00
  -10    8    6      0.73      0.00
   -8    8    6      0.58      0.00
   -6    8    6      1.00      0.00
   -4    8    6      0.45      0.00
   -2    8    6     -0.47      0.00
    0    8    6     -1.71      0.00
    2    8    6     -2.53      0.00
    4    8    6     -1.86      0.00
    6    8    6     -2.14      0.00
    8    8    6     -1.34      0.00
   10    8    6      0.72      0.00
   12    8    6      0.95      0.00
  -15    9    6     -0.92      0.00
  -13    9    6      0.36      0.00
  -11    9    6     -0.27      0.00
   -9    9    6     -0.93      0.00
   -7    9    6     -0.38      0.00
   -5    9    6     -0.54      0.00
   -3    9    6     -0.41      0.00
   -1    9    6     -0.19      0.00
    1    9    6      1.00      0.00
    3    9    6      1.27      0.00
    5    9    6      0.58      0.00
    7    9    6      0.65      0.00
    9    9    6     -0.17      0.00
   11    9    6     -0.46      0.00
  -12   10    6      0.23      0.00
  -10   10    6      0.38      0.00
   -8   10    6     -0.12      0.00
   -6   10    6     -0.69      0.00
   -4   10    6     -0.75      0.00
   -2   10    6     -0.38      0.00
    0   10    6     -0.14      0.00
    2   10    6     -1.15      0.00
    4   10    6     -0.53      0.00
    6   10    6      0.04      0.00
    8   10    6     -0.30      0.00
   -9   11    6      0.05      0.00
   -7   11    6      0.23      0.00
   -5   11    6      0.38      0.00
   -3   11    6      0.25      0.00
   -1   11    6     -0.61      0.00
    1   11    6     -0.73      0.00
    3   11    6     -0.28      0.00
    5   11    6     -0.89      0.00
  -23    1    7     -0.54      0.00
  -21    1    7     -0.89      0.00
  -19    1    7     -0.58      0.00
  -17    1    7     -2.16      0.00
  -15    1    7     -1.77      0.00
  -13    1    7     -1.52      0.00
  -11    1    7      0.11      0.00
   -9    1    7      0.09      0.00
   -7    1    7      2.46      0.00
   -5    1    7      2.56      0.00
   -3    1    7      3.31      0.00
   -1    1    7      4.98      0.00
    1    1    7      1.28      0.00
    3    1    7      1.29      0.00
    5    1    7     -0.67      0.00
    7    1    7      0.53      0.00
    9    1    7      1.07      0.00
   11    1    7      0.35      0.00
   13    1    7      0.72      0.00
   15    1    7      0.54      0.00
   17    1    7     -0.32      0.00
  -22    2    7      1.41      0.00
  -20    2    7      0.71      0.00
  -18    2    7      2.02      0.00
  -16    2    7      2.43      0.00
  -14    2    7      2.11      0.00
  -12    2    7      1.36      0.00
  -10    2    7     -0.69      0.00
   -8    2    7     -1.28      0.00
   -6    2    7     -4.18      0.00
   -4    2    7     -1.28      0.00
   -2    2    7     -3.87      0.00
    0    2    7     -0.28      0.00
    2    2    7      1.34      0.00
    4    2    7      1.06      0.00
    6    2    7      1.51      0.00
    8    2    7     -1.69      0.00
   10    2    7     -0.34      0.00
   12    2    7     -1.28      0.00
   14    2    7     -1.45      0.00
   16    2    7     -0.59      0.00
   18    2    7      0.54      0.00
  -21    3    7     -0.35      0.00
  -19    3    7     -0.43      0.00
  -17    3    7     -1.49      0.00
  -15    3    7      0.37      0.00
  -13    3    7     -0.83      0.00
  -11    3    7      1.48      0.00
   -9    3    7      0.93      0.00
   -7    3    7      1.01      0.00
   -5    3    7     -1.60      0.00
   -3    3    7     -5.16      0.00
   -1    3    7     -6.05      0.00
    1    3    7     -8.83      0.00
    3    3    7     -4.41      0.00
    5    3    7     -3.44      0.00
    7    3    7      0.94      0.00
    9    3    7      1.31      0.00
   11    3    7      1.38      0.00
   13    3    7      2.24      0.00
   15    3    7      1.28      0.00
   17    3    7      0.22      0.00
  -22    4    7     -0.64      0.00
  -20    4    7      0.14      0.00
  -18    4    7      1.56      0.00
  -16    4    7     -0.14      0.00
  -14    4    7     -1.31      0.00
  -12    4    7     -1.20      0.00
  -10    4    7     -2.51      0.00
   -8    4    7      1.15      0.00
   -6    4    7      3.26      0.00
   -4    4    7      8.12      0.00
   -2    4    7     10.21      0.00
    0    4    7     11.35      0.00
    2    4    7      7.29      0.00
    4    4    7      3.38      0.00
    6    4    7      0.56      0.00
    8    4    7     -1.88      0.00
   10    4    7     -0.85      0.00
   12    4    7     -1.79      0.00
   14    4    7     -0.22      0.00
   16    4    7     -0.36      0.00
  -21    5    7      1.26      0.00
  -19    5    7     -0.43      0.00
  -17    5    7     -0.73      0.00
  -15    5    7      1.52      0.00
  -13    5    7      1.88      0.00
  -11    5    7      3.05      0.00
   -9    5    7      1.74      0.00
   -7    5    7     -1.63      0.00
   -5    5    7     -3.85      0.00
   -3    5    7     -5.92      0.00
   -1    5    7     -5.69      0.00
    1    5    7     -3.79      0.00
    3    5    7     -0.68      0.00
    5    5    7      0.30      0.00
    7    5    7      2.27      0.00
    9    5    7      2.09      0.00
   11    5    7      2.41      0.00
   13    5    7      0.39      0.00
   15    5    7     -0.77      0.00
  -20    6    7      0.69      0.00
  -18    6    7      1.63      0.00
  -16    6    7      1.08      0.00
  -14    6    7      0.08      0.00
  -12    6    7     -0.04      0.00
  -10    6    7     -0.25      0.00
   -8    6    7      1.00      0.00
   -6    6    7      2.68      0.00
   -4    6    7      3.33      0.00
   -2    6    7      1.87      0.00
    0    6    7      0.10      0.00
    2    6    7     -0.65      0.00
    4    6    7     -0.37      0.00
    6    6    7     -0.72      0.00
    8    6    7     -1.50      0.00
   10    6    7     -2.20      0.00
   12    6    7     -1.65      0.00
   14    6    7      0.89      0.00
  -19    7    7     -0.78      0.00
  -17    7    7     -0.53      0.00
  -15    7    7     -0.23      0.00
  -13    7    7      0.29      0.00
  -11    7    7     -0.24      0.00
   -9    7    7     -0.05      0.00
   -7    7    7     -0.04      0.00
   -5    7    7     -0.99      0.00
   -3    7    7      0.26      0.00
   -1    7    7      2.61      0.00
    1    7    7      2.88      0.00
    3    7    7      1.93      0.00
    5    7    7      1.16      0.00
    7    7    7      1.42      0.00
    9    7    7      1.51      0.00
   11    7    7      1.94      0.00
   13    7    7      1.03      0.00
  -18    8    7      0.70      0.00
  -16    8    7      0.83      0.00
  -14    8    7      0.31      0.00
  -12    8    7     -0.18      0.00
  -10    8    7      0.97      0.00
   -8    8    7      0.65      0.00
   -6    8    7      0.41      0.00
   -4    8    7      0.32      0.00
   -2    8    7     -1.48      0.00
    0    8    7     -2.21      0.00
    2    8    7     -2.02      0.00
    4    8    7     -1.10      0.00
    6    8    7     -0.76      0.00
    8    8    7     -0.20      0.00
   10    8    7      0.78      0.00
   12    8    7     -0.02      0.00
  -15    9    7     -0.45      0.00
  -13    9    7      1.11      0.00
  -11    9    7      1.22      0.00
   -9    9    7     -0.96      0.00
   -7    9    7     -0.73      0.00
   -5    9    7     -0.17      0.00
   -3    9    7      0.70      0.00
   -1    9    7      1.66      0.00
    1    9    7      1.94      0.00
    3    9    7      1.62      0.00
    5    9    7      0.58      0.00
    7    9    7      0.67      0.00
    9    9    7     -0.81      0.00
   11    9    7     -0.60      0.00
  -12   10    7     -0.97      0.00
  -10   10    7      0.19      0.00
   -8   10    7      1.90      0.00
   -6   10    7      0.86      0.00
   -4   10    7      0.50      0.00
   -2   10    7     -0.53      0.00
    0   10    7     -1.01      0.00
    2   10    7     -0.75      0.00
    4   10    7      0.32      0.00
    6   10    7      0.19      0.00
    8   10    7      0.28      0.00
   -9   11    7     -0.43      0.00
   -7   11    7     -0.49      0.00
   -5   11    7     -0.51      0.00
   -3   11    7     -0.65      0.00
   -1   11    7      0.67      0.00
    1   11    7      0.37      0.00
    3   11    7     -0.46      0.00
    5   11    7     -0.60      0.00
  -22    0    8     -0.10      0.00
  -20    0    8     -0.02      0.00
  -18    0    8     -1.22      0.00
  -16    0    8     -3.55      0.00
  -14    0    8     -5.31      0.00
  -12    0    8     -7.16      0.00
  -10    0    8      2.95      0.00
   -8    0    8      9.88      0.00
   -6    0    8     14.25      0.00
   -4    0    8     16.98      0.00
   -2    0    8     -2.64      0.00
    2    0    8     -7.26      0.00
    4    0    8     -4.96      0.00
    6    0    8      1.89      0.00
    8    0    8      5.36      0.00
   10    0    8      3.55      0.00
   12    0    8      0.81      0.00
   14    0    8     -0.45      0.00
   16    0    8     -1.83      0.00
  -23    1    8      0.58      0.00
  -21    1    8     -0.49      0.00
  -19    1    8     -0.04      0.00
  -17    1    8      1.57      0.00
  -15    1    8      3.77      0.00
  -13    1    8      6.68      0.00
  -11    1    8      4.53      0.00
   -9    1    8     -6.63      0.00
   -7    1    8     -8.87      0.00
   -5    1    8    -14.04      0.00
   -3    1    8     -2.74      0.00
   -1    1    8     12.03      0.00
    1    1    8     11.75      0.00
    3    1    8     11.19      0.00
    5    1    8      3.42      0.00
    7    1    8     -2.15      0.00
    9    1    8     -3.63      0.00
   11    1    8     -0.75      0.00
   13    1    8     -0.11      0.00
   15    1    8      1.53      0.00
   17    1    8      0.67      0.00
  -22    2    8      0.57      0.00
  -20    2    8      1.45      0.00
  -18    2    8      1.35      0.00
  -16    2    8      0.03      0.00
  -14    2    8     -1.78      0.00
  -12    2    8     -4.55      0.00
  -10    2    8      0.85      0.00
   -8    2    8      6.59      0.00
   -6    2    8      6.64      0.00
   -4    2    8      2.57      0.00
   -2    2    8    -11.93      0.00
    0    2    8    -16.65      0.00
    2    2    8    -14.71      0.00
    4    2    8     -7.02      0.00
    6    2    8      1.28      0.00
    8    2    8      4.10      0.00
   10    2    8      3.02      0.00
   12    2    8      1.06      0.00
   14    2    8      0.04      0.00
   16    2    8     -0.60      0.00
  -23    3    8     -0.51      0.00
  -21    3    8     -1.41      0.00
  -19    3    8     -2.08      0.00
  -17    3    8     -1.58      0.00
  -15    3    8     -0.96      0.00
  -13    3    8      1.31      0.00
  -11    3    8      2.92      0.00
   -9    3    8      0.28      0.00
   -7    3    8     -0.21      0.00
   -5    3    8      3.75      0.00
   -3    3    8     12.00      0.00
   -1    3    8     18.51      0.00
    1    3    8     17.77      0.00
    3    3    8     11.92      0.00
    5    3    8      3.21      0.00
    7    3    8     -1.35      0.00
    9    3    8     -2.16      0.00
   11    3    8     -0.86      0.00
   13    3    8      0.70      0.00
   15    3    8      0.96      0.00
   17    3    8      0.01      0.00
  -22    4    8      0.77      0.00
  -20    4    8      2.02      0.00
  -18    4    8      1.48      0.00
  -16    4    8      1.31      0.00
  -14    4    8      0.45      0.00
  -12    4    8     -1.02      0.00
  -10    4    8     -2.20      0.00
   -8    4    8     -1.88      0.00
   -6    4    8     -1.77      0.00
   -4    4    8     -5.03      0.00
   -2    4    8     -8.06      0.00
    0    4    8     -8.65      0.00
    2    4    8     -6.24      0.00
    4    4    8     -2.55      0.00
    6    4    8      1.34      0.00
    8    4    8      2.71      0.00
   10    4    8      2.67      0.00
   12    4    8      0.63      0.00
   14    4    8     -1.09      0.00
   16    4    8     -0.29      0.00
  -21    5    8     -0.71      0.00
  -19    5    8     -0.97      0.00
  -17    5    8     -0.38      0.00
  -15    5    8     -0.01      0.00
  -13    5    8      2.03      0.00
  -11    5    8      2.90      0.00
   -9    5    8      5.20      0.00
   -7    5    8      4.49      0.00
   -5    5    8      3.23      0.00
   -3    5    8      3.70      0.00
   -1    5    8      3.93      0.00
    1    5    8      3.37      0.00
    3    5    8      3.25      0.00
    5    5    8      2.05      0.00
    7    5    8     -0.16      0.00
    9    5    8     -1.01      0.00
   11    5    8     -1.44      0.00
   13    5    8      0.33      0.00
   15    5    8      0.57      0.00
  -20    6    8      0.43      0.00
  -18    6    8      0.09      0.00
  -16    6    8      0.37      0.00
  -14    6    8     -1.17      0.00
  -12    6    8     -2.83      0.00
  -10    6    8     -3.40      0.00
   -8    6    8     -4.68      0.00
   -6    6    8     -2.40      0.00
   -4    6    8     -0.46      0.00
   -2    6    8      0.10      0.00
    0    6    8      0.44      0.00
    2    6    8     -0.06      0.00
    4    6    8     -0.67      0.00
    6    6    8      0.82      0.00
    8    6    8      0.77      0.00
   10    6    8      1.21      0.00
   12    6    8      1.33      0.00
   14    6    8      0.57      0.00
  -19    7    8      0.10      0.00
  -17    7    8      0.26      0.00
  -15    7    8     -0.49      0.00
  -13    7    8      1.10      0.00
  -11    7    8      2.02      0.00
   -9    7    8      2.47      0.00
   -7    7    8      2.80      0.00
   -5    7    8      1.12      0.00
   -3    7    8      0.09      0.00
   -1    7    8     -0.62      0.00
    1    7    8     -0.59      0.00
    3    7    8      0.28      0.00
    5    7    8     -0.36      0.00
    7    7    8      0.09      0.00
    9    7    8      1.36      0.00
   11    7    8      0.50      0.00
   13    7    8     -0.28      0.00
  -18    8    8     -0.68      0.00
  -16    8    8     -0.63      0.00
  -14    8    8      0.52      0.00
  -12    8    8     -0.67      0.00
  -10    8    8     -0.74      0.00
   -8    8    8     -0.65      0.00
   -6    8    8     -0.58      0.00
   -4    8    8      0.49      0.00
   -2    8    8      1.45      0.00
    0    8    8      2.48      0.00
    2    8    8      1.86      0.00
    4    8    8      1.29      0.00
    6    8    8      1.15      0.00
    8    8    8     -0.26      0.00
   10    8    8     -0.59      0.00
   12    8    8     -0.02      0.00
  -15    9    8      0.31      0.00
  -13    9    8     -0.27      0.00
  -11    9    8      0.66      0.00
   -9    9    8      0.21      0.00
   -7    9    8      0.34      0.00
   -5    9    8      0.06      0.00
   -3    9    8     -0.41      0.00
   -1    9    8     -1.12      0.00
    1    9    8     -1.70      0.00
    3    9    8     -0.28      0.00
    5    9    8      0.43      0.00
    7    9    8      0.39      0.00
    9    9    8      0.49      0.00
  -12   10    8     -0.42      0.00
  -10   10    8     -0.40      0.00
   -8   10    8      0.22      0.00
   -6   10    8      0.48      0.00
   -4   10    8      0.86      0.00
   -2   10    8      0.43      0.00
    0   10    8      0.99      0.00
    2   10    8      0.95      0.00
    4   10    8     -0.47      0.00
    6   10    8     -0.06      0.00
   -9   11    8      0.19      0.00
   -7   11    8     -0.22      0.00
   -5   11    8     -0.34      0.00
   -3   11    8      0.17      0.00
   -1   11    8      0.99      0.00
    1   11    8      0.44      0.00
    3   11    8      0.75      0.00
  -23    1    9      0.96      0.00
  -21    1    9      0.12      0.00
  -19    1    9      1.26      0.00
  -17    1    9      2.33      0.00
  -15    1    9      1.44      0.00
  -13    1    9      1.08      0.00
  -11    1    9      1.17      0.00
   -9    1    9      1.01      0.00
   -7    1    9     -0.52      0.00
   -5    1    9     -0.22      0.00
   -3    1    9     -2.91      0.00
   -1    1    9     -1.57      0.00
    1    1    9     -1.05      0.00
    3    1    9     -0.78      0.00
    5    1    9     -0.48      0.00
    7    1    9     -1.36      0.00
    9    1    9      0.09      0.00
   11    1    9     -0.34      0.00
   13    1    9     -0.55      0.00
   15    1    9     -0.29      0.00
   17    1    9      0.20      0.00
  -22    2    9     -0.87      0.00
  -20    2    9     -0.31      0.00
  -18    2    9     -2.89      0.00
  -16    2    9     -2.10      0.00
  -14    2    9     -2.12      0.00
  -12    2    9     -1.20      0.00
  -10    2    9     -1.88      0.00
   -8    2    9     -0.41      0.00
   -6    2    9     -1.02      0.00
   -4    2    9     -0.51      0.00
   -2    2    9      0.62      0.00
    0    2    9     -1.74      0.00
    2    2    9      0.16      0.00
    4    2    9     -0.99      0.00
    6    2    9      1.28      0.00
    8    2    9      0.47      0.00
   10    2    9      0.53      0.00
   12    2    9      1.59      0.00
   14    2    9      0.98      0.00
   16    2    9      0.00      0.00
  -23    3    9      0.36      0.00
  -21    3    9     -0.39      0.00
  -19    3    9      0.73      0.00
  -17    3    9      0.42      0.00
  -15    3    9     -0.35      0.00
  -13    3    9     -0.01      0.00
  -11    3    9     -0.73      0.00
   -9    3    9      1.46      0.00
   -7    3    9      2.15      0.00
   -5    3    9      5.55      0.00
   -3    3    9      5.07      0.00
   -1    3    9      6.20      0.00
    1    3    9      3.49      0.00
    3    3    9      1.83      0.00
    5    3    9      0.47      0.00
    7    3    9     -1.34      0.00
    9    3    9     -0.44      0.00
   11    3    9     -2.49      0.00
   13    3    9     -1.30      0.00
   15    3    9     -0.40      0.00
  -22    4    9      0.25      0.00
  -20    4    9     -0.72      0.00
  -18    4    9     -1.03      0.00
  -16    4    9      1.41      0.00
  -14    4    9      0.98      0.00
  -12    4    9      2.08      0.00
  -10    4    9      0.30      0.00
   -8    4    9     -2.98      0.00
   -6    4    9     -5.57      0.00
   -4    4    9     -7.79      0.00
   -2    4    9     -7.21      0.00
    0    4    9     -5.20      0.00
    2    4    9     -1.67      0.00
    4    4    9     -1.14      0.00
    6    4    9      1.09      0.00
    8    4    9      0.32      0.00
   10    4    9      1.55      0.00
   12    4    9      0.94      0.00
   14    4    9     -0.37      0.00
  -21    5    9      0.09      0.00
  -19    5    9      1.32      0.00
  -17    5    9     -0.20      0.00
  -15    5    9     -1.71      0.00
  -13    5    9     -1.93      0.00
  -11    5    9     -2.85      0.00
   -9    5    9     -0.31      0.00
   -7    5    9      1.43      0.00
   -5    5    9      2.62      0.00
   -3    5    9      2.13      0.00
   -1    5    9      0.51      0.00
    1    5    9     -0.82      0.00
    3    5    9     -0.58      0.00
    5    5    9     -1.30      0.00
    7    5    9     -1.49      0.00
    9    5    9     -1.34      0.00
   11    5    9     -1.25      0.00
   13    5    9      1.16      0.00
   15    5    9      0.05      0.00
  -20    6    9     -1.17      0.00
  -18    6    9     -1.44      0.00
  -16    6    9     -0.41      0.00
  -14    6    9     -0.12      0.00
  -12    6    9     -0.19      0.00
  -10    6    9     -0.05      0.00
   -8    6    9     -0.99      0.00
   -6    6    9     -1.27      0.00
   -4    6    9     -0.35      0.00
   -2    6    9      1.88      0.00
    0    6    9      2.27      0.00
    2    6    9      0.82      0.00
    4    6    9      0.51      0.00
    6    6    9      1.22      0.00
    8    6    9      0.98      0.00
   10    6    9      1.27      0.00
   12    6    9     -0.52      0.00
   14    6    9     -0.91      0.00
  -19    7    9      0.31      0.00
  -17    7    9      0.60      0.00
  -15    7    9      0.14      0.00
  -13    7    9      0.69      0.00
  -11    7    9      1.23      0.00
   -9    7    9      0.32      0.00
   -7    7    9      0.17      0.00
   -5    7    9     -0.37      0.00
   -3    7    9     -2.39      0.00
   -1    7    9     -3.63      0.00
    1    7    9     -2.45      0.00
    3    7    9     -1.06      0.00
    5    7    9     -1.22      0.00
    7    7    9     -0.87      0.00
    9    7    9     -0.45      0.00
   11    7    9     -0.46      0.00
  -18    8    9     -0.75      0.00
  -16    8    9     -1.03      0.00
  -14    8    9     -0.30      0.00
  -12    8    9     -1.43      0.00
  -10    8    9     -1.95      0.00
   -8    8    9     -0.76      0.00
   -6    8    9     -0.13      0.00
   -4    8    9      0.94      0.00
   -2    8    9      1.95      0.00
    0    8    9      2.25      0.00
    2    8    9      1.39      0.00
    4    8    9      0.42      0.00
    6    8    9      0.48      0.00
    8    8    9     -0.78      0.00
   10    8    9     -0.52      0.00
  -15    9    9      0.05      0.00
  -13    9    9     -0.99      0.00
  -11    9    9      0.62      0.00
   -9    9    9      1.25      0.00
   -7    9    9     -0.12      0.00
   -5    9    9     -1.09      0.00
   -3    9    9     -1.67      0.00
   -1    9    9     -1.73      0.00
    1    9    9     -1.95      0.00
    3    9    9     -0.38      0.00
    5    9    9     -0.14      0.00
    7    9    9      0.06      0.00
    9    9    9      0.65      0.00
  -12   10    9      0.37      0.00
  -10   10    9     -1.67      0.00
   -8   10    9     -1.37      0.00
   -6   10    9      0.03      0.00
   -4   10    9      0.93      0.00
   -2   10    9      1.14      0.00
    0   10    9      0.72      0.00
    2   10    9     -0.29      0.00
    4   10    9     -1.30      0.00
    6   10    9     -0.48      0.00
   -9   11    9      1.17      0.00
   -7   11    9      0.56      0.00
   -5   11    9      0.33      0.00
   -3   11    9     -0.71      0.00
   -1   11    9     -0.68      0.00
    1   11    9      0.17      0.00
    3   11    9      0.72      0.00
  -22    0   10     -0.33      0.00
  -20    0   10      0.39      0.00
  -18    0   10      2.27      0.00
  -16    0   10      3.80      0.00
  -14    0   10      4.92      0.00
  -12    0   10      3.57      0.00
  -10    0   10     -4.96      0.00
   -8    0   10     -6.66      0.00
   -6    0   10     -9.59      0.00
   -4    0   10     -0.15      0.00
   -2    0   10      8.50      0.00
    0    0   10      5.14      0.00
    2    0   10      1.77      0.00
    4    0   10     -4.59      0.00
    6    0   10     -6.85      0.00
    8    0   10     -5.92      0.00
   10    0   10     -1.43      0.00
   12    0   10     -0.51      0.00
   14    0   10      1.69      0.00
   16    0   10      0.59      0.00
  -23    1   10      0.01      0.00
  -21    1   10      0.31      0.00
  -19    1   10     -0.57      0.00
  -17    1   10     -2.66      0.00
  -15    1   10     -3.73      0.00
  -13    1   10     -5.58      0.00
  -11    1   10     -0.07      0.00
   -9    1   10      4.83      0.00
   -7    1   10      5.18      0.00
   -5    1   10      2.42      0.00
   -3    1   10    -10.51      0.00
   -1    1   10    -11.72      0.00
    1    1   10     -8.35      0.00
    3    1   10     -1.81      0.00
    5    1   10      3.54      0.00
    7    1   10      5.02      0.00
    9    1   10      2.47      0.00
   11    1   10      0.27      0.00
   13    1   10     -0.66      0.00
   15    1   10     -1.58      0.00
  -22    2   10     -0.62      0.00
  -20    2   10     -1.08      0.00
  -18    2   10     -0.51      0.00
  -16    2   10      0.32      0.00
  -14    2   10      1.81      0.00
  -12    2   10      1.74      0.00
  -10    2   10     -3.70      0.00
   -8    2   10     -3.58      0.00
   -6    2   10     -0.84      0.00
   -4    2   10      7.77      0.00
   -2    2   10     14.41      0.00
    0    2   10     11.75      0.00
    2    2   10      5.85      0.00
    4    2   10     -1.88      0.00
    6    2   10     -5.00      0.00
    8    2   10     -4.83      0.00
   10    2   10     -2.00      0.00
   12    2   10     -0.72      0.00
   14    2   10      0.71      0.00
   16    2   10      0.23      0.00
  -23    3   10      0.36      0.00
  -21    3   10      1.06      0.00
  -19    3   10      1.18      0.00
  -17    3   10      1.29      0.00
  -15    3   10      0.82      0.00
  -13    3   10     -0.93      0.00
  -11    3   10     -0.23      0.00
   -9    3   10      0.98      0.00
   -7    3   10     -1.89      0.00
   -5    3   10     -7.01      0.00
   -3    3   10    -13.07      0.00
   -1    3   10    -13.86      0.00
    1    3   10     -9.97      0.00
    3    3   10     -3.81      0.00
    5    3   10      1.22      0.00
    7    3   10      2.65      0.00
    9    3   10      1.70      0.00
   11    3   10     -0.21      0.00
   13    3   10     -1.07      0.00
   15    3   10     -0.60      0.00
  -22    4   10     -0.70      0.00
  -20    4   10     -0.65      0.00
  -18    4   10     -0.48      0.00
  -16    4   10     -0.85      0.00
  -14    4   10      0.18      0.00
  -12    4   10      0.79      0.00
  -10    4   10      0.73      0.00
   -8    4   10      0.06      0.00
   -6    4   10      1.48      0.00
   -4    4   10      4.07      0.00
   -2    4   10      5.91      0.00
    0    4   10      5.03      0.00
    2    4   10      3.13      0.00
    4    4   10      0.03      0.00
    6    4   10     -2.39      0.00
    8    4   10     -2.40      0.00
   10    4   10     -1.31      0.00
   12    4   10      0.59      0.00
   14    4   10      0.51      0.00
  -21    5   10      0.61      0.00
  -19    5   10     -0.16      0.00
  -17    5   10      0.07      0.00
  -15    5   10     -1.11      0.00
  -13    5   10     -2.20      0.00
  -11    5   10     -2.86      0.00
   -9    5   10     -2.88      0.00
   -7    5   10     -1.15      0.00
   -5    5   10     -1.29      0.00
   -3    5   10     -2.31      0.00
   -1    5   10     -2.98      0.00
    1    5   10     -3.23      0.00
    3    5   10     -3.05      0.00
    5    5   10     -0.55      0.00
    7    5   10      0.24      0.00
    9    5   10      0.75      0.00
   11    5   10      0.30      0.00
   13    5   10     -0.40      0.00
  -20    6   10     -0.21      0.00
  -18    6   10      0.19      0.00
  -16    6   10      0.51      0.00
  -14    6   10      2.62      0.00
  -12    6   10      3.09      0.00
  -10    6   10      3.45      0.00
   -8    6   10      2.20      0.00
   -6    6   10      0.30      0.00
   -4    6   10      0.03      0.00
   -2    6   10      0.13      0.00
    0    6   10      0.64      0.00
    2    6   10      1.39      0.00
    4    6   10      0.17      0.00
    6    6   10     -0.43      0.00
    8    6   10     -0.18      0.00
   10    6   10     -1.23      0.00
   12    6   10     -0.96      0.00
  -19    7   10     -0.55      0.00
  -17    7   10     -0.37      0.00
  -15    7   10     -0.62      0.00
  -13    7   10     -2.04      0.00
  -11    7   10     -1.88      0.00
   -9    7   10     -1.78      0.00
   -7    7   10     -0.86      0.00
   -5    7   10      0.00      0.00
   -3    7   10      0.42      0.00
   -1    7   10      0.50      0.00
    1    7   10     -0.64      0.00
    3    7   10     -0.52      0.00
    5    7   10     -0.11      0.00
    7    7   10     -1.12      0.00
    9    7   10     -0.50      0.00
   11    7   10      0.47      0.00
  -18    8   10      1.00      0.00
  -16    8   10      0.06      0.00
  -14    8   10      0.06      0.00
  -12    8   10      0.69      0.00
  -10    8   10     -0.11      0.00
   -8    8   10     -0.14      0.00
   -6    8   10     -1.00      0.00
   -4    8   10     -1.83      0.00
   -2    8   10     -2.60      0.00
    0    8   10     -1.99      0.00
    2    8   10     -0.57      0.00
    4    8   10     -0.53      0.00
    6    8   10     -0.19      0.00
    8    8   10     -0.20      0.00
   10    8   10     -0.70      0.00
  -15    9   10      0.47      0.00
  -13    9   10     -0.03      0.00
  -11    9   10      0.11      0.00
   -9    9   10      0.44      0.00
   -7    9   10      0.52      0.00
   -5    9   10      1.49      0.00
   -3    9   10      1.71      0.00
   -1    9   10      2.00      0.00
    1    9   10      0.55      0.00
    3    9   10     -1.04      0.00
    5    9   10     -0.81      0.00
    7    9   10     -0.35      0.00
  -12   10   10      0.60      0.00
  -10   10   10      0.18      0.00
   -8   10   10      0.07      0.00
   -6   10   10     -0.68      0.00
   -4   10   10     -0.87      0.00
   -2   10   10     -0.69      0.00
    0   10   10     -1.06      0.00
    2   10   10      0.35      0.00
    4   10   10      0.58      0.00
   -9   11   10     -0.03      0.00
   -7   11   10      0.13      0.00
   -5   11   10      0.17      0.00
   -3   11   10     -0.56      0.00
   -1   11   10     -0.41      0.00
    1   11   10     -0.18      0.00
  -23    1   11     -0.44      0.00
  -21    1   11     -0.05      0.00
  -19    1   11     -2.13      0.00
  -17    1   11     -1.57      0.00
  -15    1   11     -0.82      0.00
  -13    1   11     -0.91      0.00
  -11    1   11     -1.28      0.00
   -9    1   11     -0.22      0.00
   -7    1   11     -0.26      0.00
   -5    1   11      0.80      0.00
   -3    1   11      1.65      0.00
   -1    1   11      1.28      0.00
    1    1   11      2.12      0.00
    3    1   11      0.80      0.00
    5    1   11      0.97      0.00
    7    1   11     -0.46      0.00
    9    1   11     -0.23      0.00
   11    1   11      0.65      0.00
   13    1   11      0.55      0.00
   15    1   11      0.05      0.00
  -22    2   11     -0.30      0.00
  -20    2   11      1.43      0.00
  -18    2   11      2.80      0.00
  -16    2   11      1.45      0.00
  -14    2   11      1.60      0.00
  -12    2   11      2.04      0.00
  -10    2   11      2.72      0.00
   -8    2   11      2.33      0.00
   -6    2   11      3.14      0.00
   -4    2   11      0.99      0.00
   -2    2   11      1.43      0.00
    0    2   11     -0.42      0.00
    2    2   11     -0.03      0.00
    4    2   11      0.09      0.00
    6    2   11     -0.15      0.00
    8    2   11      0.67      0.00
   10    2   11     -1.57      0.00
   12    2   11     -1.11      0.00
   14    2   11     -0.44      0.00
  -23    3   11      0.06      0.00
  -21    3   11      0.30      0.00
  -19    3   11     -1.20      0.00
  -17    3   11      0.34      0.00
  -15    3   11      0.18      0.00
  -13    3   11      0.27      0.00
  -11    3   11     -1.58      0.00
   -9    3   11     -3.15      0.00
   -7    3   11     -4.38      0.00
   -5    3   11     -4.17      0.00
   -3    3   11     -2.91      0.00
   -1    3   11     -1.75      0.00
    1    3   11      0.11      0.00
    3    3   11     -0.99      0.00
    5    3   11      0.69      0.00
    7    3   11     -0.22      0.00
    9    3   11      1.82      0.00
   11    3   11      1.94      0.00
   13    3   11      0.23      0.00
  -22    4   11      0.14      0.00
  -20    4   11      1.08      0.00
  -18    4   11     -0.21      0.00
  -16    4   11     -1.43      0.00
  -14    4   11     -1.10      0.00
  -12    4   11     -1.12      0.00
  -10    4   11      2.11      0.00
   -8    4   11      3.41      0.00
   -6    4   11      4.11      0.00
   -4    4   11      2.95      0.00
   -2    4   11      1.62      0.00
    0    4   11      0.08      0.00
    2    4   11      0.76      0.00
    4    4   11      0.05      0.00
    6    4   11     -0.06      0.00
    8    4   11     -0.28      0.00
   10    4   11     -1.72      0.00
   12    4   11      0.51      0.00
   14    4   11      0.24      0.00
  -21    5   11     -1.15      0.00
  -19    5   11     -0.88      0.00
  -17    5   11      1.19      0.00
  -15    5   11      1.39      0.00
  -13    5   11      2.04      0.00
  -11    5   11      1.59      0.00
   -9    5   11      0.08      0.00
   -7    5   11      0.51      0.00
   -5    5   11      1.11      0.00
   -3    5   11      2.82      0.00
   -1    5   11      3.02      0.00
    1    5   11      1.35      0.00
    3    5   11      0.79      0.00
    5    5   11      1.12      0.00
    7    5   11     -0.01      0.00
    9    5   11      0.98      0.00
   11    5   11     -0.28      0.00
   13    5   11     -0.72      0.00
  -20    6   11      0.98      0.00
  -18    6   11      0.52      0.00
  -16    6   11     -0.29      0.00
  -14    6   11      0.27      0.00
  -12    6   11     -0.09      0.00
  -10    6   11     -0.05      0.00
   -8    6   11     -0.19      0.00
   -6    6   11     -1.08      0.00
   -4    6   11     -2.82      0.00
   -2    6   11     -4.32      0.00
    0    6   11     -2.32      0.00
    2    6   11     -0.71      0.00
    4    6   11     -1.15      0.00
    6    6   11     -0.03      0.00
    8    6   11      0.35      0.00
   10    6   11      0.17      0.00
   12    6   11      0.98      0.00
  -19    7   11     -0.35      0.00
  -17    7   11     -0.38      0.00
  -15    7   11     -0.43      0.00
  -13    7   11     -1.65      0.00
  -11    7   11     -1.03      0.00
   -9    7   11     -0.30      0.00
   -7    7   11      0.39      0.00
   -5    7   11      1.65      0.00
   -3    7   11      3.72      0.00
   -1    7   11      3.92      0.00
    1    7   11      1.68      0.00
    3    7   11      0.95      0.00
    5    7   11      0.58      0.00
    7    7   11     -0.87      0.00
    9    7   11     -0.54      0.00
   11    7   11     -0.71      0.00
  -16    8   11      0.56      0.00
  -14    8   11      1.13      0.00
  -12    8   11      2.31      0.00
  -10    8   11      1.55      0.00
   -8    8   11      0.50      0.00
   -6    8   11     -0.46      0.00
   -4    8   11     -1.32      0.00
   -2    8   11     -2.37      0.00
    0    8   11     -2.15      0.00
    2    8   11     -0.18      0.00
    4    8   11     -0.08      0.00
    6    8   11      0.31      0.00
    8    8   11      0.76      0.00
  -15    9   11      0.41      0.00
  -13    9   11     -0.06      0.00
  -11    9   11     -0.89      0.00
   -9    9   11      0.17      0.00
   -7    9   11      1.51      0.00
   -5    9   11      1.93      0.00
   -3    9   11      1.50      0.00
   -1    9   11      1.90      0.00
    1    9   11      0.89      0.00
    3    9   11     -0.52      0.00
    5    9   11      0.41      0.00
    7    9   11      0.04      0.00
  -12   10   11      0.67      0.00
  -10   10   11      1.23      0.00
   -8   10   11     -0.15      0.00
   -6   10   11     -1.09      0.00
   -4   10   11     -1.09      0.00
   -2   10   11     -0.17      0.00
    0   10   11      0.15      0.00
    2   10   11      1.37      0.00
    4   10   11      0.88      0.00
   -7   11   11     -0.22      0.00
   -5   11   11      0.47      0.00
   -3   11   11      0.57      0.00
   -1   11   11     -0.34      0.00
  -22    0   12      0.15      0.00
  -20    0   12     -0.91      0.00
  -18    0   12     -2.92      0.00
  -16    0   12     -2.49      0.00
  -14    0   12     -2.92      0.00
  -12    0   12      1.05      0.00
  -10    0   12      5.64      0.00
   -8    0   12      5.58      0.00
   -6    0   12      2.03      0.00
   -4    0   12     -5.81      0.00
   -2    0   12     -3.93      0.00
    0    0   12      0.45      0.00
    2    0   12      6.19      0.00
    4    0   12      7.77      0.00
    6    0   12      7.03      0.00
    8    0   12      3.42      0.00
   10    0   12      1.28      0.00
   12    0   12     -0.03      0.00
   14    0   12     -1.29      0.00
  -23    1   12     -0.29      0.00
  -21    1   12     -0.06      0.00
  -19    1   12      1.36      0.00
  -17    1   12      2.31      0.00
  -15    1   12      2.48      0.00
  -13    1   12      2.46      0.00
  -11    1   12     -2.50      0.00
   -9    1   12     -2.86      0.00
   -7    1   12     -0.90      0.00
   -5    1   12      6.34      0.00
   -3    1   12     10.03      0.00
   -1    1   12      6.25      0.00
    1    1   12      0.83      0.00
    3    1   12     -4.28      0.00
    5    1   12     -5.06      0.00
    7    1   12     -4.13      0.00
    9    1   12     -0.95      0.00
   11    1   12     -0.45      0.00
   13    1   12      1.43      0.00
  -22    2   12      0.43      0.00
  -20    2   12      0.52      0.00
  -18    2   12      0.00      0.00
  -16    2   12      0.07      0.00
  -14    2   12     -1.01      0.00
  -12    2   12      0.98      0.00
  -10    2   12      3.11      0.00
   -8    2   12      0.66      0.00
   -6    2   12     -3.33      0.00
   -4    2   12     -9.16      0.00
   -2    2   12     -8.61      0.00
    0    2   12     -4.08      0.00
    2    2   12      1.99      0.00
    4    2   12      5.25      0.00
    6    2   12      5.69      0.00
    8    2   12      3.44      0.00
   10    2   12      1.39      0.00
   12    2   12      0.22      0.00
   14    2   12     -0.48      0.00
  -23    3   12     -0.09      0.00
  -21    3   12     -0.48      0.00
  -19    3   12     -0.87      0.00
  -17    3   12     -1.39      0.00
  -15    3   12     -0.65      0.00
  -13    3   12      0.01      0.00
  -11    3   12     -1.58      0.00
   -9    3   12     -0.95      0.00
   -7    3   12      1.78      0.00
   -5    3   12      5.52      0.00
   -3    3   12      8.52      0.00
   -1    3   12      6.86      0.00
    1    3   12      3.25      0.00
    3    3   12     -0.80      0.00
    5    3   12     -2.81      0.00
    7    3   12     -2.28      0.00
    9    3   12     -0.41      0.00
   11    3   12      0.65      0.00
   13    3   12      0.73      0.00
  -22    4   12      0.01      0.00
  -20    4   12     -0.18      0.00
  -18    4   12      0.66      0.00
  -16    4   12      0.41      0.00
  -14    4   12     -0.28      0.00
  -12    4   12      0.21      0.00
  -10    4   12      1.62      0.00
   -8    4   12      1.68      0.00
   -6    4   12      0.28      0.00
   -4    4   12     -2.17      0.00
   -2    4   12     -3.37      0.00
    0    4   12     -2.40      0.00
    2    4   12     -0.90      0.00
    4    4   12      1.84      0.00
    6    4   12      2.19      0.00
    8    4   12      1.31      0.00
   10    4   12      0.12      0.00
   12    4   12     -0.32      0.00
  -21    5   12      0.11      0.00
  -19    5   12      0.20      0.00
  -17    5   12      0.19      0.00
  -15    5   12      1.43      0.00
  -13    5   12      1.43      0.00
  -11    5   12      0.86      0.00
   -9    5   12     -0.63      0.00
   -7    5   12     -0.68      0.00
   -5    5   12      0.35      0.00
   -3    5   12      1.72      0.00
   -1    5   12      2.23      0.00
    1    5   12      2.54      0.00
    3    5   12      0.98      0.00
    5    5   12     -0.24      0.00
    7    5   12      0.11      0.00
    9    5   12     -0.25      0.00
   11    5   12      0.15      0.00
  -20    6   12     -0.21      0.00
  -18    6   12     -0.29      0.00
  -16    6   12     -1.38      0.00
  -14    6   12     -2.33      0.00
  -12    6   12     -2.04      0.00
  -10    6   12     -1.13      0.00
   -8    6   12     -0.03      0.00
   -6    6   12     -0.05      0.00
   -4    6   12      0.13      0.00
   -2    6   12     -0.10      0.00
    0    6   12     -0.98      0.00
    2    6   12     -0.59      0.00
    4    6   12      0.40      0.00
    6    6   12     -0.17      0.00
    8    6   12      0.47      0.00
   10    6   12      0.92      0.00
  -19    7   12      0.74      0.00
  -17    7   12      0.49      0.00
  -15    7   12      1.18      0.00
  -13    7   12      1.44      0.00
  -11    7   12      0.63      0.00
   -9    7   12      0.03      0.00
   -7    7   12     -0.28      0.00
   -5    7   12     -0.54      0.00
   -3    7   12     -1.07      0.00
   -1    7   12      0.14      0.00
    1    7   12      0.92      0.00
    3    7   12      0.11      0.00
    5    7   12      0.45      0.00
    7    7   12      0.20      0.00
    9    7   12     -0.58      0.00
  -16    8   12      0.36      0.00
  -14    8   12     -0.25      0.00
  -12    8   12      0.45      0.00
  -10    8   12      1.28      0.00
   -8    8   12      1.70      0.00
   -6    8   12      2.30      0.00
   -4    8   12      2.63      0.00
   -2    8   12      2.33      0.00
    0    8   12      0.46      0.00
    2    8   12      0.22      0.00
    4    8   12      0.52      0.00
    6    8   12      0.75      0.00
    8    8   12      1.21      0.00
  -15    9   12     -0.51      0.00
  -13    9   12     -0.21      0.00
  -11    9   12     -1.19      0.00
   -9    9   12     -1.24      0.00
   -7    9   12     -2.10      0.00
   -5    9   12     -2.16      0.00
   -3    9   12     -1.91      0.00
   -1    9   12     -1.08      0.00
    1    9   12      0.63      0.00
    3    9   12      0.58      0.00
    5    9   12      0.07      0.00
  -12   10   12     -0.27      0.00
  -10   10   12     -0.22      0.00
   -8   10   12      0.06      0.00
   -6   10   12      0.86      0.00
   -4   10   12      0.38      0.00
   -2   10   12      0.73      0.00
    0   10   12      0.12      0.00
    2   10   12     -0.68      0.00
  -23    1   13     -0.11      0.00
  -21    1   13      0.69      0.00
  -19    1   13      1.51      0.00
  -17    1   13      0.33      0.00
  -15    1   13      0.41      0.00
  -13    1   13      0.74      0.00
  -11    1   13      0.62      0.00
   -9    1   13      0.51      0.00
   -7    1   13      0.33      0.00
   -5    1   13     -1.23      0.00
   -3    1   13     -1.52      0.00
   -1    1   13     -2.51      0.00
    1    1   13     -1.23      0.00
    3    1   13     -0.35      0.00
    5    1   13      0.45      0.00
    7    1   13      0.82      0.00
    9    1   13     -0.75      0.00
   11    1   13     -0.58      0.00
   13    1   13     -0.08      0.00
  -22    2   13      0.18      0.00
  -20    2   13     -1.95      0.00
  -18    2   13     -1.01      0.00
  -16    2   13     -0.54      0.00
  -14    2   13     -1.30      0.00
  -12    2   13     -2.49      0.00
  -10    2   13     -3.07      0.00
   -8    2   13     -3.73      0.00
   -6    2   13     -2.28      0.00
   -4    2   13     -1.00      0.00
   -2    2   13      0.13      0.00
    0    2   13      0.64      0.00
    2    2   13     -1.20      0.00
    4    2   13     -0.51      0.00
    6    2   13     -1.52      0.00
    8    2   13      0.71      0.00
   10    2   13      1.38      0.00
   12    2   13      0.25      0.00
  -23    3   13     -0.12      0.00
  -21    3   13      0.70      0.00
  -19    3   13      0.51      0.00
  -17    3   13     -0.86      0.00
  -15    3   13     -0.24      0.00
  -13    3   13      0.73      0.00
  -11    3   13      2.79      0.00
   -9    3   13      3.13      0.00
   -7    3   13      2.58      0.00
   -5    3   13      0.59      0.00
   -3    3   13     -0.16      0.00
   -1    3   13     -1.28      0.00
    1    3   13      0.47      0.00
    3    3   13      0.28      0.00
    5    3   13      0.36      0.00
    7    3   13     -0.18      0.00
    9    3   13     -2.24      0.00
   11    3   13     -0.35      0.00
   13    3   13     -0.08      0.00
  -22    4   13     -0.63      0.00
  -20    4   13     -0.67      0.00
  -18    4   13      1.14      0.00
  -16    4   13      1.06      0.00
  -14    4   13      0.90      0.00
  -12    4   13     -0.56      0.00
  -10    4   13     -1.67      0.00
   -8    4   13     -0.72      0.00
   -6    4   13      0.28      0.00
   -4    4   13      1.36      0.00
   -2    4   13      1.45      0.00
    0    4   13      0.17      0.00
    2    4   13     -0.64      0.00
    4    4   13     -0.12      0.00
    6    4   13     -1.07      0.00
    8    4   13      0.96      0.00
   10    4   13      0.26      0.00
   12    4   13     -0.72      0.00
  -21    5   13      1.03      0.00
  -19    5   13     -0.28      0.00
  -17    5   13     -1.35      0.00
  -15    5   13     -1.08      0.00
  -13    5   13     -1.51      0.00
  -11    5   13     -0.80      0.00
   -9    5   13     -1.79      0.00
   -7    5   13     -3.00      0.00
   -5    5   13     -3.98      0.00
   -3    5   13     -4.69      0.00
   -1    5   13     -2.58      0.00
    1    5   13     -0.94      0.00
    3    5   13     -1.13      0.00
    5    5   13      0.56      0.00
    7    5   13      0.46      0.00
    9    5   13     -0.58      0.00
   11    5   13      0.51      0.00
  -20    6   13     -0.35      0.00
  -18    6   13      0.38      0.00
  -16    6   13      0.22      0.00
  -14    6   13     -0.23      0.00
  -12    6   13      0.25      0.00
  -10    6   13      0.26      0.00
   -8    6   13      1.54      0.00
   -6    6   13      2.59      0.00
   -4    6   13      4.71      0.00
   -2    6   13      4.31      0.00
    0    6   13      1.41      0.00
    2    6   13      1.12      0.00
    4    6   13     -0.02      0.00
    6    6   13     -1.82      0.00
    8    6   13     -0.71      0.00
   10    6   13     -0.56      0.00
  -19    7   13      0.41      0.00
  -17    7   13      0.03      0.00
  -15    7   13      1.11      0.00
  -13    7   13      1.29      0.00
  -11    7   13      0.74      0.00
   -9    7   13      0.21      0.00
   -7    7   13     -1.19      0.00
   -5    7   13     -2.90      0.00
   -3    7   13     -4.86      0.00
   -1    7   13     -2.97      0.00
    1    7   13     -0.60      0.00
    3    7   13     -0.39      0.00
    5    7   13      1.09      0.00
    7    7   13      1.34      0.00
    9    7   13      0.55      0.00
  -16    8   13     -0.47      0.00
  -14    8   13     -1.73      0.00
  -12    8   13     -1.59      0.00
  -10    8   13     -1.15      0.00
   -8    8   13     -0.04      0.00
   -6    8   13      0.92      0.00
   -4    8   13      1.92      0.00
   -2    8   13      2.66      0.00
    0    8   13      0.33      0.00
    2    8   13     -0.93      0.00
    4    8   13     -0.20      0.00
    6    8   13     -0.62      0.00
  -15    9   13     -0.12      0.00
  -13    9   13      0.20      0.00
  -11    9   13     -0.30      0.00
   -9    9   13     -1.28      0.00
   -7    9   13     -1.93      0.00
   -5    9   13     -1.37      0.00
   -3    9   13     -1.34      0.00
   -1    9   13     -1.45      0.00
    1    9   13      0.48      0.00
    3    9   13     -0.07      0.00
    5    9   13     -0.69      0.00
  -10   10   13      0.07      0.00
   -8   10   13      0.62      0.00
   -6   10   13      0.55      0.00
   -4   10   13     -0.40      0.00
   -2   10   13     -0.45      0.00
    0   10   13     -0.49      0.00
    2   10   13     -0.88      0.00
  -22    0   14     -0.11      0.00
  -20    0   14      1.40      0.00
  -18    0   14      2.08      0.00
  -16    0   14      0.81      0.00
  -14    0   14      0.48      0.00
  -12    0   14     -3.78      0.00
  -10    0   14     -5.03      0.00
   -8    0   14     -2.39      0.00
   -6    0   14      2.23      0.00
   -4    0   14      2.41      0.00
   -2    0   14     -0.70      0.00
    0    0   14     -5.20      0.00
    2    0   14     -7.86      0.00
    4    0   14     -6.93      0.00
    6    0   14     -5.38      0.00
    8    0   14     -2.29      0.00
   10    0   14     -1.50      0.00
   12    0   14      1.09      0.00
  -23    1   14      0.32      0.00
  -21    1   14     -0.10      0.00
  -19    1   14     -1.44      0.00
  -17    1   14     -0.73      0.00
  -15    1   14     -0.91      0.00
  -13    1   14      0.63      0.00
  -11    1   14      3.23      0.00
   -9    1   14      1.29      0.00
   -7    1   14     -2.73      0.00
   -5    1   14     -6.23      0.00
   -3    1   14     -4.53      0.00
   -1    1   14     -0.87      0.00
    1    1   14      3.85      0.00
    3    1   14      4.72      0.00
    5    1   14      4.59      0.00
    7    1   14      2.31      0.00
    9    1   14      1.00      0.00
   11    1   14     -0.31      0.00
   13    1   14     -1.29      0.00
  -22    2   14     -0.21      0.00
  -20    2   14     -0.04      0.00
  -18    2   14     -0.21      0.00
  -16    2   14     -0.43      0.00
  -14    2   14     -0.18      0.00
  -12    2   14     -2.68      0.00
  -10    2   14     -2.49      0.00
   -8    2   14      0.04      0.00
   -6    2   14      3.56      0.00
   -4    2   14      5.27      0.00
   -2    2   14      2.71      0.00
    0    2   14     -1.51      0.00
    2    2   14     -4.52      0.00
    4    2   14     -5.16      0.00
    6    2   14     -4.27      0.00
    8    2   14     -1.99      0.00
   10    2   14     -1.16      0.00
   12    2   14      0.09      0.00
  -21    3   14      0.14      0.00
  -19    3   14      0.85      0.00
  -17    3   14      1.06      0.00
  -15    3   14      0.42      0.00
  -13    3   14      1.49      0.00
  -11    3   14      3.22      0.00
   -9    3   14      2.14      0.00
   -7    3   14      0.25      0.00
   -5    3   14     -3.12      0.00
   -3    3   14     -4.07      0.00
   -1    3   14     -1.82      0.00
    1    3   14      0.41      0.00
    3    3   14      2.18      0.00
    5    3   14      2.20      0.00
    7    3   14      0.79      0.00
    9    3   14     -0.18      0.00
   11    3   14     -0.31      0.00
  -22    4   14      0.45      0.00
  -20    4   14     -0.13      0.00
  -18    4   14     -0.70      0.00
  -16    4   14     -0.08      0.00
  -14    4   14     -0.31      0.00
  -12    4   14     -2.24      0.00
  -10    4   14     -3.46      0.00
   -8    4   14     -2.61      0.00
   -6    4   14     -0.93      0.00
   -4    4   14      1.66      0.00
   -2    4   14      1.40      0.00
    0    4   14      0.54      0.00
    2    4   14     -1.00      0.00
    4    4   14     -2.01      0.00
    6    4   14     -1.06      0.00
    8    4   14     -0.43      0.00
   10    4   14     -0.11      0.00
  -21    5   14     -0.26      0.00
  -19    5   14      0.16      0.00
  -17    5   14     -0.41      0.00
  -15    5   14     -0.75      0.00
  -13    5   14     -0.10      0.00
  -11    5   14      1.47      0.00
   -9    5   14      1.50      0.00
   -7    5   14      0.66      0.00
   -5    5   14     -0.09      0.00
   -3    5   14     -1.03      0.00
   -1    5   14     -1.23      0.00
    1    5   14     -0.86      0.00
    3    5   14      0.39      0.00
    5    5   14     -0.17      0.00
    7    5   14     -0.33      0.00
    9    5   14     -0.16      0.00
   11    5   14     -0.12      0.00
  -20    6   14      0.24      0.00
  -18    6   14      0.36      0.00
  -16    6   14      0.92      0.00
  -14    6   14      1.10      0.00
  -12    6   14      0.38      0.00
  -10    6   14     -0.53      0.00
   -8    6   14     -0.08      0.00
   -6    6   14     -0.72      0.00
   -4    6   14     -1.26      0.00
   -2    6   14     -0.05      0.00
    0    6   14      0.44      0.00
    2    6   14     -0.43      0.00
    4    6   14     -0.18      0.00
    6    6   14      0.03      0.00
    8    6   14     -0.45      0.00
  -19    7   14     -0.51      0.00
  -17    7   14     -0.16      0.00
  -15    7   14     -0.59      0.00
  -13    7   14     -0.30      0.00
  -11    7   14      0.68      0.00
   -9    7   14      0.83      0.00
   -7    7   14      0.85      0.00
   -5    7   14      1.86      0.00
   -3    7   14      1.11      0.00
   -1    7   14     -0.80      0.00
    1    7   14     -0.17      0.00
    3    7   14      0.10      0.00
    5    7   14      0.06      0.00
    7    7   14      0.57      0.00
  -16    8   14     -0.43      0.00
  -14    8   14     -0.23      0.00
  -12    8   14     -1.51      0.00
  -10    8   14     -2.05      0.00
   -8    8   14     -2.43      0.00
   -6    8   14     -2.47      0.00
   -4    8   14     -2.61      0.00
   -2    8   14     -1.07      0.00
    0    8   14     -0.27      0.00
    2    8   14     -0.89      0.00
    4    8   14     -0.73      0.00
    6    8   14     -1.03      0.00
  -13    9   14      1.07      0.00
  -11    9   14      1.68      0.00
   -9    9   14      1.95      0.00
   -7    9   14      2.16      0.00
   -5    9   14      1.47      0.00
   -3    9   14      1.49      0.00
   -1    9   14      0.39      0.00
    1    9   14      0.17      0.00
    3    9   14      0.38      0.00
  -10   10   14      0.24      0.00
   -8   10   14     -0.45      0.00
   -6   10   14     -0.24      0.00
   -4   10   14     -0.23      0.00
   -2   10   14     -0.57      0.00
    0   10   14      0.33      0.00
  -23    1   15      0.39      0.00
  -21    1   15     -0.62      0.00
  -19    1   15     -0.32      0.00
  -17    1   15     -0.21      0.00
  -15    1   15     -0.71      0.00
  -13    1   15     -0.83      0.00
  -11    1   15     -1.03      0.00
   -9    1   15     -0.94      0.00
   -7    1   15      0.73      0.00
   -5    1   15      1.49      0.00
   -3    1   15      1.79      0.00
   -1    1   15      1.12      0.00
    1    1   15     -0.12      0.00
    3    1   15     -0.06      0.00
    5    1   15     -0.89      0.00
    7    1   15      0.35      0.00
    9    1   15      0.63      0.00
   11    1   15     -0.16      0.00
  -22    2   15      0.17      0.00
  -20    2   15      0.71      0.00
  -18    2   15     -0.20      0.00
  -16    2   15      0.60      0.00
  -14    2   15      1.46      0.00
  -12    2   15      2.44      0.00
  -10    2   15      3.15      0.00
   -8    2   15      2.18      0.00
   -6    2   15      0.26      0.00
   -4    2   15      0.00      0.00
   -2    2   15     -0.40      0.00
    0    2   15      1.44      0.00
    2    2   15      1.05      0.00
    4    2   15      1.27      0.00
    6    2   15      0.70      0.00
    8    2   15     -1.21      0.00
   10    2   15     -0.04      0.00
   12    2   15      0.44      0.00
  -21    3   15     -0.66      0.00
  -19    3   15      0.58      0.00
  -17    3   15      0.60      0.00
  -15    3   15     -0.22      0.00
  -13    3   15     -1.33      0.00
  -11    3   15     -1.84      0.00
   -9    3   15     -1.14      0.00
   -7    3   15      0.59      0.00
   -5    3   15      1.39      0.00
   -3    3   15      1.49      0.00
   -1    3   15      0.19      0.00
    1    3   15     -0.95      0.00
    3    3   15     -0.39      0.00
    5    3   15     -1.17      0.00
    7    3   15      1.04      0.00
    9    3   15      0.82      0.00
   11    3   15     -0.06      0.00
  -22    4   15      0.71      0.00
  -20    4   15     -0.18      0.00
  -18    4   15     -1.07      0.00
  -16    4   15     -0.55      0.00
  -14    4   15     -0.20      0.00
  -12    4   15      0.33      0.00
  -10    4   15     -0.87      0.00
   -8    4   15     -1.88      0.00
   -6    4   15     -2.51      0.00
   -4    4   15     -2.59      0.00
   -2    4   15     -1.22      0.00
    0    4   15      0.49      0.00
    2    4   15      0.50      0.00
    4    4   15      1.71      0.00
    6    4   15      0.91      0.00
    8    4   15     -0.62      0.00
   10    4   15      0.47      0.00
  -21    5   15     -0.22      0.00
  -19    5   15      0.95      0.00
  -17    5   15      0.94      0.00
  -15    5   15      0.74      0.00
  -13    5   15      0.80      0.00
  -11    5   15      1.35      0.00
   -9    5   15      3.01      0.00
   -7    5   15      3.38      0.00
   -5    5   15      4.58      0.00
   -3    5   15      3.94      0.00
   -1    5   15      1.52      0.00
    1    5   15      1.08      0.00
    3    5   15     -0.40      0.00
    5    5   15     -1.66      0.00
    7    5   15      0.28      0.00
    9    5   15      0.40      0.00
  -20    6   15      0.01      0.00
  -18    6   15     -0.44      0.00
  -16    6   15      0.40      0.00
  -14    6   15      0.21      0.00
  -12    6   15      0.23      0.00
  -10    6   15     -0.66      0.00
   -8    6   15     -2.00      0.00
   -6    6   15     -3.31      0.00
   -4    6   15     -5.04      0.00
   -2    6   15     -2.49      0.00
    0    6   15     -0.73      0.00
    2    6   15     -0.26      0.00
    4    6   15      2.00      0.00
    6    6   15      1.59      0.00
    8    6   15      0.24      0.00
  -17    7   15     -0.24      0.00
  -15    7   15     -1.08      0.00
  -13    7   15     -0.52      0.00
  -11    7   15     -0.73      0.00
   -9    7   15      0.91      0.00
   -7    7   15      2.26      0.00
   -5    7   15      4.03      0.00
   -3    7   15      3.79      0.00
   -1    7   15      0.35      0.00
    1    7   15     -0.12      0.00
    3    7   15     -0.36      0.00
    5    7   15     -1.22      0.00
    7    7   15     -0.21      0.00
  -16    8   15      0.87      0.00
  -14    8   15      1.00      0.00
  -12    8   15      0.97      0.00
  -10    8   15      0.62      0.00
   -8    8   15     -0.91      0.00
   -6    8   15     -1.21      0.00
   -4    8   15     -1.96      0.00
   -2    8   15     -0.50      0.00
    0    8   15      1.74      0.00
    2    8   15      0.56      0.00
    4    8   15      0.23      0.00
  -13    9   15      0.46      0.00
  -11    9   15      0.64      0.00
   -9    9   15      1.25      0.00
   -7    9   15      1.22      0.00
   -5    9   15      0.60      0.00
   -3    9   15      1.17      0.00
   -1    9   15      0.11      0.00
    1    9   15     -0.42      0.00
   -8   10   15      0.29      0.00
   -6   10   15      0.69      0.00
   -4   10   15      0.85      0.00
  -22    0   16     -0.05      0.00
  -20    0   16     -1.68      0.00
  -18    0   16     -0.78      0.00
  -16    0   16     -0.16      0.00
  -14    0   16      1.11      0.00
  -12    0   16      4.26      0.00
  -10    0   16      2.87      0.00
   -8    0   16     -0.54      0.00
   -6    0   16     -1.17      0.00
   -4    0   16      0.12      0.00
   -2    0   16      2.41      0.00
    0    0   16      6.32      0.00
    2    0   16      6.44      0.00
    4    0   16      5.68      0.00
    6    0   16      3.10      0.00
    8    0   16      1.77      0.00
   10    0   16     -0.04      0.00
  -23    1   16     -0.34      0.00
  -21    1   16      0.49      0.00
  -19    1   16      0.80      0.00
  -17    1   16     -0.35      0.00
  -15    1   16     -0.27      0.00
  -13    1   16     -2.60      0.00
  -11    1   16     -2.97      0.00
   -9    1   16      0.28      0.00
   -7    1   16      2.88      0.00
   -5    1   16      2.66      0.00
   -3    1   16      1.09      0.00
   -1    1   16     -2.43      0.00
    1    1   16     -4.42      0.00
    3    1   16     -4.18      0.00
    5    1   16     -3.12      0.00
    7    1   16     -1.13      0.00
    9    1   16     -0.48      0.00
   11    1   16      1.24      0.00
  -22    2   16      0.05      0.00
  -20    2   16     -0.01      0.00
  -18    2   16      0.55      0.00
  -16    2   16      0.56      0.00
  -14    2   16      1.71      0.00
  -12    2   16      3.56      0.00
  -10    2   16      2.00      0.00
   -8    2   16     -0.41      0.00
   -6    2   16     -2.41      0.00
   -4    2   16     -1.89      0.00
   -2    2   16      0.78      0.00
    0    2   16      3.10      0.00
    2    2   16      3.69      0.00
    4    2   16      3.70      0.00
    6    2   16      2.26      0.00
    8    2   16      1.35      0.00
   10    2   16      0.56      0.00
  -21    3   16     -0.22      0.00
  -19    3   16     -0.70      0.00
  -17    3   16     -0.49      0.00
  -15    3   16     -0.84      0.00
  -13    3   16     -3.15      0.00
  -11    3   16     -3.68      0.00
   -9    3   16     -2.23      0.00
   -7    3   16     -0.20      0.00
   -5    3   16      2.05      0.00
   -3    3   16      0.80      0.00
   -1    3   16     -0.50      0.00
    1    3   16     -0.91      0.00
    3    3   16     -1.32      0.00
    5    3   16     -0.77      0.00
    7    3   16     -0.11      0.00
    9    3   16     -0.09      0.00
  -20    4   16      0.67      0.00
  -18    4   16      0.45      0.00
  -16    4   16      0.18      0.00
  -14    4   16      1.38      0.00
  -12    4   16      3.38      0.00
  -10    4   16      2.81      0.00
   -8    4   16      1.85      0.00
   -6    4   16      0.07      0.00
   -4    4   16     -0.77      0.00
   -2    4   16      0.38      0.00
    0    4   16      0.53      0.00
    2    4   16      1.26      0.00
    4    4   16      0.91      0.00
    6    4   16      0.38      0.00
    8    4   16      0.40      0.00
  -21    5   16     -0.20      0.00
  -19    5   16     -0.22      0.00
  -17    5   16      0.17      0.00
  -15    5   16      0.33      0.00
  -13    5   16     -0.87      0.00
  -11    5   16     -1.67      0.00
   -9    5   16     -0.57      0.00
   -7    5   16     -0.91      0.00
   -5    5   16     -0.26      0.00
   -3    5   16      0.34      0.00
   -1    5   16      0.30      0.00
    1    5   16     -0.22      0.00
    3    5   16     -0.14      0.00
    5    5   16      0.60      0.00
    7    5   16      0.46      0.00
    9    5   16      0.25      0.00
  -18    6   16      0.06      0.00
  -16    6   16     -0.25      0.00
  -14    6   16     -0.58      0.00
  -12    6   16      0.76      0.00
  -10    6   16      0.64      0.00
   -8    6   16      0.88      0.00
   -6    6   16      2.40      0.00
   -4    6   16      1.09      0.00
   -2    6   16     -0.34      0.00
    0    6   16      0.36      0.00
    2    6   16      0.58      0.00
    4    6   16      0.11      0.00
    6    6   16      0.08      0.00
  -17    7   16     -0.51      0.00
  -15    7   16      0.25      0.00
  -13    7   16     -0.41      0.00
  -11    7   16     -1.35      0.00
   -9    7   16     -1.23      0.00
   -7    7   16     -2.16      0.00
   -5    7   16     -2.27      0.00
   -3    7   16      0.29      0.00
   -1    7   16      0.50      0.00
    1    7   16     -0.42      0.00
    3    7   16     -0.13      0.00
    5    7   16     -0.45      0.00
  -16    8   16      0.21      0.00
  -14    8   16      0.56      0.00
  -12    8   16      1.53      0.00
  -10    8   16      1.97      0.00
   -8    8   16      2.12      0.00
   -6    8   16      2.37      0.00
   -4    8   16      1.78      0.00
   -2    8   16      0.41      0.00
    0    8   16      1.01      0.00
    2    8   16      0.61      0.00
    4    8   16      0.34      0.00
  -13    9   16     -1.39      0.00
  -11    9   16     -1.33      0.00
   -9    9   16     -1.70      0.00
   -7    9   16     -1.13      0.00
   -5    9   16     -1.35      0.00
   -3    9   16     -1.23      0.00
   -1    9   16     -0.66      0.00
    1    9   16     -0.75      0.00
  -21    1   17      0.40      0.00
  -19    1   17      0.36      0.00
  -17    1   17      0.81      0.00
  -15    1   17      0.80      0.00
  -13    1   17      0.91      0.00
  -11    1   17      1.00      0.00
   -9    1   17     -0.41      0.00
   -7    1   17     -1.42      0.00
   -5    1   17     -0.88      0.00
   -3    1   17     -0.46      0.00
   -1    1   17      0.33      0.00
    1    1   17     -0.21      0.00
    3    1   17      0.35      0.00
    5    1   17      0.43      0.00
    7    1   17     -0.40      0.00
    9    1   17      0.23      0.00
  -22    2   17     -0.32      0.00
  -20    2   17     -0.12      0.00
  -18    2   17     -0.33      0.00
  -16    2   17     -0.81      0.00
  -14    2   17     -1.03      0.00
  -12    2   17     -1.67      0.00
  -10    2   17     -1.28      0.00
   -8    2   17      0.59      0.00
   -6    2   17      0.56      0.00
   -4    2   17      0.05      0.00
   -2    2   17     -0.98      0.00
    0    2   17     -1.07      0.00
    2    2   17     -0.42      0.00
    4    2   17     -1.38      0.00
    6    2   17      0.09      0.00
    8    2   17      0.12      0.00
   10    2   17     -0.62      0.00
  -21    3   17      0.10      0.00
  -19    3   17     -0.46      0.00
  -17    3   17      0.03      0.00
  -15    3   17      0.32      0.00
  -13    3   17      0.50      0.00
  -11    3   17      0.34      0.00
   -9    3   17     -0.62      0.00
   -7    3   17     -1.60      0.00
   -5    3   17     -1.35      0.00
   -3    3   17     -0.42      0.00
   -1    3   17      1.04      0.00
    1    3   17      0.69      0.00
    3    3   17      1.42      0.00
    5    3   17      0.74      0.00
    7    3   17     -0.71      0.00
    9    3   17     -0.07      0.00
  -20    4   17      0.38      0.00
  -18    4   17      0.38      0.00
  -16    4   17     -0.02      0.00
  -14    4   17      0.03      0.00
  -12    4   17      0.79      0.00
  -10    4   17      1.57      0.00
   -8    4   17      1.94      0.00
   -6    4   17      2.70      0.00
   -4    4   17      2.01      0.00
   -2    4   17     -0.08      0.00
    0    4   17     -0.96      0.00
    2    4   17     -1.77      0.00
    4    4   17     -2.03      0.00
    6    4   17      0.03      0.00
    8    4   17      0.17      0.00
  -19    5   17     -0.95      0.00
  -17    5   17     -0.45      0.00
  -15    5   17     -0.34      0.00
  -13    5   17     -0.58      0.00
  -11    5   17     -1.72      0.00
   -9    5   17     -2.31      0.00
   -7    5   17     -3.25      0.00
   -5    5   17     -4.49      0.00
   -3    5   17     -2.25      0.00
   -1    5   17     -0.65      0.00
    1    5   17      0.22      0.00
    3    5   17      1.71      0.00
    5    5   17      0.45      0.00
    7    5   17     -0.85      0.00
  -18    6   17     -0.25      0.00
  -16    6   17     -0.82      0.00
  -14    6   17     -0.47      0.00
  -12    6   17     -0.42      0.00
  -10    6   17      1.18      0.00
   -8    6   17      1.92      0.00
   -6    6   17      3.72      0.00
   -4    6   17      3.13      0.00
   -2    6   17      0.14      0.00
    0    6   17     -0.01      0.00
    2    6   17     -1.15      0.00
    4    6   17     -1.74      0.00
    6    6   17     -0.28      0.00
  -17    7   17      0.62      0.00
  -15    7   17      0.09      0.00
  -13    7   17      0.16      0.00
  -11    7   17     -0.42      0.00
   -9    7   17     -2.11      0.00
   -7    7   17     -2.28      0.00
   -5    7   17     -2.94      0.00
   -3    7   17     -0.39      0.00
   -1    7   17      0.88      0.00
    1    7   17     -0.42      0.00
    3    7   17      0.21      0.00
  -14    8   17     -0.01      0.00
  -12    8   17     -0.66      0.00
  -10    8   17      0.59      0.00
   -8    8   17      0.78      0.00
   -6    8   17      0.31      0.00
   -4    8   17      0.12      0.00
   -2    8   17     -1.77      0.00
    0    8   17     -0.94      0.00
    2    8   17      0.32      0.00
  -11    9   17     -0.13      0.00
   -9    9   17     -0.73      0.00
   -7    9   17     -0.07      0.00
   -5    9   17     -0.16      0.00
   -3    9   17     -0.35      0.00
  -22    0   18      0.70      0.00
  -20    0   18      1.21      0.00
  -18    0   18      0.00      0.00
  -16    0   18      0.08      0.00
  -14    0   18     -2.17      0.00
  -12    0   18     -3.47      0.00
  -10    0   18     -0.45      0.00
   -8    0   18      0.94      0.00
   -6    0   18      0.26      0.00
   -4    0   18     -0.22      0.00
   -2    0   18     -3.49      0.00
    0    0   18     -5.37      0.00
    2    0   18     -4.53      0.00
    4    0   18     -2.70      0.00
    6    0   18     -1.11      0.00
    8    0   18     -0.60      0.00
  -21    1   18     -0.83      0.00
  -19    1   18     -0.13      0.00
  -17    1   18      0.35      0.00
  -15    1   18      1.07      0.00
  -13    1   18      3.21      0.00
  -11    1   18      1.59      0.00
   -9    1   18     -1.18      0.00
   -7    1   18     -1.37      0.00
   -5    1   18     -0.85      0.00
   -3    1   18      0.97      0.00
   -1    1   18      3.55      0.00
    1    1   18      3.58      0.00
    3    1   18      2.71      0.00
    5    1   18      0.99      0.00
    7    1   18      0.42      0.00
    9    1   18     -0.44      0.00
  -22    2   18     -0.10      0.00
  -20    2   18     -0.08      0.00
  -18    2   18     -0.30      0.00
  -16    2   18     -0.60      0.00
  -14    2   18     -2.40      0.00
  -12    2   18     -2.45      0.00
  -10    2   18     -0.23      0.00
   -8    2   18      1.15      0.00
   -6    2   18      1.46      0.00
   -4    2   18      0.04      0.00
   -2    2   18     -1.58      0.00
    0    2   18     -2.03      0.00
    2    2   18     -2.29      0.00
    4    2   18     -1.91      0.00
    6    2   18     -1.08      0.00
    8    2   18     -0.69      0.00
  -21    3   18      0.45      0.00
  -19    3   18      0.09      0.00
  -17    3   18     -0.05      0.00
  -15    3   18      1.29      0.00
  -13    3   18      2.69      0.00
  -11    3   18      1.47      0.00
   -9    3   18      0.41      0.00
   -7    3   18     -0.95      0.00
   -5    3   18     -0.93      0.00
   -3    3   18      0.37      0.00
   -1    3   18     -0.12      0.00
    1    3   18      0.03      0.00
    3    3   18      0.43      0.00
    5    3   18      0.28      0.00
    7    3   18      0.19      0.00
  -20    4   18     -0.61      0.00
  -18    4   18     -0.10      0.00
  -16    4   18     -0.24      0.00
  -14    4   18     -1.82      0.00
  -12    4   18     -2.08      0.00
  -10    4   18     -0.96      0.00
   -8    4   18     -0.97      0.00
   -6    4   18      0.07      0.00
   -4    4   18     -0.51      0.00
   -2    4   18     -0.64      0.00
    0    4   18     -0.29      0.00
    2    4   18     -0.55      0.00
    4    4   18     -0.29      0.00
    6    4   18     -0.35      0.00
  -19    5   18      0.11      0.00
  -17    5   18     -0.31      0.00
  -15    5   18     -0.39      0.00
  -13    5   18      1.22      0.00
  -11    5   18      0.51      0.00
   -9    5   18      0.61      0.00
   -7    5   18      1.33      0.00
   -5    5   18      0.05      0.00
   -3    5   18     -0.11      0.00
   -1    5   18      0.04      0.00
    1    5   18     -0.01      0.00
    3    5   18     -0.49      0.00
    5    5   18     -0.73      0.00
  -18    6   18     -0.32      0.00
  -16    6   18      0.78      0.00
  -14    6   18      0.08      0.00
  -12    6   18     -1.18      0.00
  -10    6   18     -0.55      0.00
   -8    6   18     -2.04      0.00
   -6    6   18     -1.72      0.00
   -4    6   18      0.49      0.00
   -2    6   18     -0.01      0.00
    0    6   18     -0.65      0.00
    2    6   18     -0.30      0.00
    4    6   18     -0.10      0.00
  -17    7   18      0.36      0.00
  -15    7   18     -0.38      0.00
  -13    7   18      1.07      0.00
  -11    7   18      1.45      0.00
   -9    7   18      1.61      0.00
   -7    7   18      2.37      0.00
   -5    7   18      0.43      0.00
   -3    7   18     -0.86      0.00
   -1    7   18      0.46      0.00
    1    7   18      0.22      0.00
    3    7   18      0.27      0.00
  -14    8   18     -0.32      0.00
  -12    8   18     -0.99      0.00
  -10    8   18     -1.42      0.00
   -8    8   18     -1.62      0.00
   -6    8   18     -1.72      0.00
   -4    8   18     -0.46      0.00
   -2    8   18     -0.59      0.00
    0    8   18     -0.69      0.00
   -7    9   18      0.85      0.00
   -5    9   18      1.24      0.00
  -21    1   19     -0.46      0.00
  -19    1   19     -0.52      0.00
  -17    1   19     -0.33      0.00
  -15    1   19     -0.12      0.00
  -13    1   19     -0.28      0.00
  -11    1   19      0.60      0.00
   -9    1   19      1.60      0.00
   -7    1   19      0.74      0.00
   -5    1   19      0.05      0.00
   -3    1   19     -0.21      0.00
   -1    1   19      0.16      0.00
    1    1   19      0.04      0.00
    3    1   19     -0.96      0.00
    5    1   19     -0.34      0.00
    7    1   19     -0.10      0.00
  -22    2   19      0.61      0.00
  -20    2   19      0.51      0.00
  -18    2   19      0.52      0.00
  -16    2   19      0.11      0.00
  -14    2   19      0.18      0.00
  -12    2   19      0.22      0.00
  -10    2   19     -1.10      0.00
   -8    2   19     -1.41      0.00
   -6    2   19     -0.41      0.00
   -4    2   19      0.14      0.00
   -2    2   19      0.50      0.00
    0    2   19      0.00      0.00
    2    2   19      1.12      0.00
    4    2   19      1.14      0.00
    6    2   19      0.06      0.00
  -21    3   19     -0.08      0.00
  -19    3   19     -0.08      0.00
  -17    3   19     -0.13      0.00
  -15    3   19      0.11      0.00
  -13    3   19      0.07      0.00
  -11    3   19      0.05      0.00
   -9    3   19      0.88      0.00
   -7    3   19      1.21      0.00
   -5    3   19      0.56      0.00
   -3    3   19     -0.68      0.00
   -1    3   19     -0.98      0.00
    1    3   19     -1.17      0.00
    3    3   19     -1.41      0.00
    5    3   19     -0.04      0.00
    7    3   19      0.30      0.00
  -20    4   19     -0.04      0.00
  -18    4   19      0.33      0.00
  -16    4   19      0.52      0.00
  -14    4   19     -0.05      0.00
  -12    4   19     -0.36      0.00
  -10    4   19     -0.43      0.00
   -8    4   19     -1.67      0.00
   -6    4   19     -2.17      0.00
   -4    4   19     -0.17      0.00
   -2    4   19      1.28      0.00
    0    4   19      1.67      0.00
    2    4   19      1.76      0.00
    4    4   19      0.46      0.00
    6    4   19     -0.37      0.00
  -19    5   19      0.64      0.00
  -17    5   19     -0.01      0.00
  -15    5   19      0.18      0.00
  -13    5   19      0.72      0.00
  -11    5   19      1.40      0.00
   -9    5   19      2.07      0.00
   -7    5   19      3.85      0.00
   -5    5   19      2.72      0.00
   -3    5   19      0.09      0.00
   -1    5   19     -0.34      0.00
    1    5   19     -0.98      0.00
    3    5   19     -0.50      0.00
    5    5   19      0.63      0.00
  -18    6   19      0.85      0.00
  -16    6   19      0.64      0.00
  -14    6   19      0.53      0.00
  -12    6   19     -0.23      0.00
  -10    6   19     -1.31      0.00
   -8    6   19     -1.84      0.00
   -6    6   19     -2.51      0.00
   -4    6   19      0.16      0.00
   -2    6   19      0.92      0.00
    0    6   19      0.36      0.00
    2    6   19      1.02      0.00
  -15    7   19      0.75      0.00
  -13    7   19      0.14      0.00
  -11    7   19      1.45      0.00
   -9    7   19      1.19      0.00
   -7    7   19      0.98      0.00
   -5    7   19      0.44      0.00
   -3    7   19     -1.19      0.00
   -1    7   19      0.44      0.00
    1    7   19      0.87      0.00
  -12    8   19      0.20      0.00
  -10    8   19     -0.46      0.00
   -8    8   19      0.85      0.00
   -6    8   19      0.69      0.00
   -4    8   19      1.11      0.00
   -2    8   19      0.96      0.00
  -20    0   20     -0.04      0.00
  -18    0   20      0.14      0.00
  -16    0   20      0.48      0.00
  -14    0   20      3.03      0.00
  -12    0   20      1.98      0.00
  -10    0   20     -0.61      0.00
   -8    0   20     -0.43      0.00
   -6    0   20     -0.30      0.00
   -4    0   20      1.22      0.00
   -2    0   20      3.44      0.00
    0    0   20      2.95      0.00
    2    0   20      1.32      0.00
    4    0   20      0.26      0.00
    6    0   20      0.45      0.00
  -21    1   20      0.65      0.00
  -19    1   20      0.11      0.00
  -17    1   20      0.13      0.00
  -15    1   20     -1.55      0.00
  -13    1   20     -2.32      0.00
  -11    1   20      0.23      0.00
   -9    1   20      1.15      0.00
   -7    1   20      0.67      0.00
   -5    1   20     -0.10      0.00
   -3    1   20     -2.03      0.00
   -1    1   20     -2.63      0.00
    1    1   20     -1.71      0.00
    3    1   20     -0.49      0.00
    5    1   20     -0.08      0.00
  -20    2   20     -0.45      0.00
  -18    2   20     -0.51      0.00
  -16    2   20      0.35      0.00
  -14    2   20      1.34      0.00
  -12    2   20     -0.13      0.00
  -10    2   20     -1.46      0.00
   -8    2   20     -1.52      0.00
   -6    2   20     -0.91      0.00
   -4    2   20      0.32      0.00
   -2    2   20      0.77      0.00
    0    2   20      1.11      0.00
    2    2   20      1.22      0.00
    4    2   20      0.81      0.00
    6    2   20      0.39      0.00
  -19    3   20      0.83      0.00
  -17    3   20      0.41      0.00
  -15    3   20     -0.71      0.00
  -13    3   20     -0.12      0.00
  -11    3   20      1.10      0.00
   -9    3   20      1.11      0.00
   -7    3   20      1.57      0.00
   -5    3   20      0.75      0.00
   -3    3   20      0.65      0.00
   -1    3   20      0.77      0.00
    1    3   20     -0.07      0.00
    3    3   20     -0.32      0.00
    5    3   20     -0.16      0.00
  -20    4   20     -0.01      0.00
  -18    4   20     -0.28      0.00
  -16    4   20      0.22      0.00
  -14    4   20      1.10      0.00
  -12    4   20      0.06      0.00
  -10    4   20      0.41      0.00
   -8    4   20      0.65      0.00
   -6    4   20     -0.06      0.00
   -4    4   20      0.39      0.00
   -2    4   20     -0.03      0.00
    0    4   20      0.04      0.00
    2    4   20      0.16      0.00
    4    4   20      0.06      0.00
  -17    5   20      0.81      0.00
  -15    5   20     -0.07      0.00
  -13    5   20     -0.74      0.00
  -11    5   20      0.12      0.00
   -9    5   20     -1.32      0.00
   -7    5   20     -0.61      0.00
   -5    5   20      0.49      0.00
   -3    5   20      0.04      0.00
   -1    5   20      0.32      0.00
    1    5   20      0.56      0.00
    3    5   20      0.76      0.00
  -16    6   20     -1.20      0.00
  -14    6   20      0.64      0.00
  -12    6   20      0.32      0.00
  -10    6   20      0.39      0.00
   -8    6   20      1.45      0.00
   -6    6   20     -0.41      0.00
   -4    6   20     -0.58      0.00
   -2    6   20      0.45      0.00
    0    6   20      0.08      0.00
    2    6   20      0.16      0.00
  -13    7   20     -1.17      0.00
  -11    7   20     -0.74      0.00
   -9    7   20     -1.34      0.00
   -7    7   20     -0.93      0.00
   -5    7   20      0.67      0.00
   -3    7   20     -0.28      0.00
   -1    7   20     -0.43      0.00
  -10    8   20      0.73      0.00
   -8    8   20      0.95      0.00
   -6    8   20      0.38      0.00
  -21    1   21      0.03      0.00
  -19    1   21     -0.33      0.00
  -17    1   21     -0.71      0.00
  -15    1   21     -0.56      0.00
  -13    1   21     -1.11      0.00
  -11    1   21     -2.12      0.00
   -9    1   21     -1.40      0.00
   -7    1   21     -0.34      0.00
   -5    1   21     -0.17      0.00
   -3    1   21     -0.12      0.00
   -1    1   21      0.12      0.00
    1    1   21      1.06      0.00
    3    1   21      0.99      0.00
    5    1   21      0.18      0.00
  -20    2   21     -0.43      0.00
  -18    2   21      0.09      0.00
  -16    2   21      0.31      0.00
  -14    2   21      0.29      0.00
  -12    2   21      1.23      0.00
  -10    2   21      1.89      0.00
   -8    2   21      1.16      0.00
   -6    2   21      0.66      0.00
   -4    2   21      0.22      0.00
   -2    2   21     -0.12      0.00
    0    2   21     -0.92      0.00
    2    2   21     -1.47      0.00
    4    2   21     -0.55      0.00
  -19    3   21      0.32      0.00
  -17    3   21      0.13      0.00
  -15    3   21     -0.09      0.00
  -13    3   21      0.23      0.00
  -11    3   21      0.00      0.00
   -9    3   21     -0.88      0.00
   -7    3   21     -0.88      0.00
   -5    3   21      0.14      0.00
   -3    3   21      0.87      0.00
   -1    3   21      1.05      0.00
    1    3   21      0.99      0.00
    3    3   21      0.35      0.00
  -18    4   21     -0.96      0.00
  -16    4   21     -0.60      0.00
  -14    4   21     -0.24      0.00
  -12    4   21     -0.70      0.00
  -10    4   21      0.15      0.00
   -8    4   21      1.57      0.00
   -6    4   21      0.27      0.00
   -4    4   21     -1.41      0.00
   -2    4   21     -1.47      0.00
    0    4   21     -1.07      0.00
    2    4   21     -0.16      0.00
  -17    5   21      0.11      0.00
  -15    5   21     -0.64      0.00
  -13    5   21     -1.03      0.00
  -11    5   21     -1.43      0.00
   -9    5   21     -2.64      0.00
   -7    5   21     -2.55      0.00
   -5    5   21      0.16      0.00
   -3    5   21      0.61      0.00
   -1    5   21      0.19      0.00
    1    5   21     -0.01      0.00
  -16    6   21     -0.17      0.00
  -14    6   21     -0.12      0.00
  -12    6   21      0.82      0.00
  -10    6   21      0.93      0.00
   -8    6   21      1.17      0.00
   -6    6   21     -0.17      0.00
   -4    6   21     -1.63      0.00
   -2    6   21     -0.28      0.00
    0    6   21     -0.17      0.00
  -13    7   21     -0.18      0.00
  -11    7   21     -0.73      0.00
   -9    7   21      0.23      0.00
   -7    7   21     -0.16      0.00
   -5    7   21      0.70      0.00
   -3    7   21      0.12      0.00
  -20    0   22     -0.61      0.00
  -18    0   22     -0.16      0.00
  -16    0   22     -1.64      0.00
  -14    0   22     -2.87      0.00
  -12    0   22     -0.57      0.00
  -10    0   22      0.27      0.00
   -8    0   22     -0.02      0.00
   -6    0   22     -0.46      0.00
   -4    0   22     -1.65      0.00
   -2    0   22     -1.60      0.00
    0    0   22     -0.26      0.00
    2    0   22      0.42      0.00
    4    0   22     -0.14      0.00
  -19    1   22     -0.57      0.00
  -17    1   22     -0.18      0.00
  -15    1   22      1.47      0.00
  -13    1   22      0.45      0.00
  -11    1   22     -1.26      0.00
   -9    1   22     -0.95      0.00
   -7    1   22     -0.43      0.00
   -5    1   22      0.63      0.00
   -3    1   22      1.29      0.00
   -1    1   22      0.83      0.00
    1    1   22     -0.13      0.00
    3    1   22     -0.17      0.00
  -20    2   22      1.20      0.00
  -18    2   22      0.91      0.00
  -16    2   22      0.07      0.00
  -14    2   22      0.49      0.00
  -12    2   22      2.01      0.00
  -10    2   22      2.02      0.00
   -8    2   22      1.56      0.00
   -6    2   22      0.61      0.00
   -4    2   22     -0.14      0.00
   -2    2   22     -0.59      0.00
    0    2   22     -0.77      0.00
    2    2   22     -0.53      0.00
  -19    3   22     -1.02      0.00
  -17    3   22     -0.39      0.00
  -15    3   22     -0.52      0.00
  -13    3   22     -1.95      0.00
  -11    3   22     -2.06      0.00
   -9    3   22     -1.94      0.00
   -7    3   22     -1.98      0.00
   -5    3   22     -1.12      0.00
   -3    3   22     -0.71      0.00
   -1    3   22     -0.03      0.00
    1    3   22      0.18      0.00
  -18    4   22      0.38      0.00
  -16    4   22     -0.14      0.00
  -14    4   22      0.14      0.00
  -12    4   22      0.61      0.00
  -10    4   22     -0.54      0.00
   -8    4   22      0.23      0.00
   -6    4   22      0.51      0.00
   -4    4   22     -0.07      0.00
   -2    4   22      0.05      0.00
    0    4   22      0.08      0.00
  -15    5   22      0.37      0.00
  -13    5   22     -0.22      0.00
  -11    5   22      0.31      0.00
   -9    5   22      1.08      0.00
   -7    5   22     -0.63      0.00
   -5    5   22     -0.41      0.00
   -3    5   22     -0.22      0.00
   -1    5   22     -0.73      0.00
  -14    6   22     -0.16      0.00
  -12    6   22      0.82      0.00
  -10    6   22     -0.38      0.00
   -8    6   22      0.00      0.00
   -6    6   22      0.98      0.00
   -4    6   22     -0.07      0.00
  -19    1   23      1.04      0.00
  -17    1   23      0.86      0.00
  -15    1   23      1.09      0.00
  -13    1   23      2.42      0.00
  -11    1   23      2.22      0.00
   -9    1   23      0.89      0.00
   -7    1   23      0.46      0.00
   -5    1   23      0.22      0.00
   -3    1   23     -0.29      0.00
   -1    1   23     -0.92      0.00
    1    1   23     -0.97      0.00
  -18    2   23     -0.15      0.00
  -16    2   23      0.04      0.00
  -14    2   23     -0.88      0.00
  -12    2   23     -1.95      0.00
  -10    2   23     -1.51      0.00
   -8    2   23     -0.91      0.00
   -6    2   23     -0.45      0.00
   -4    2   23      0.27      0.00
   -2    2   23      1.03      0.00
    0    2   23      1.15      0.00
  -17    3   23     -0.20      0.00
  -15    3   23     -0.11      0.00
  -13    3   23     -0.18      0.00
  -11    3   23      0.45      0.00
   -9    3   23      1.00      0.00
   -7    3   23      0.29      0.00
   -5    3   23     -0.53      0.00
   -3    3   23     -0.87      0.00
   -1    3   23     -0.55      0.00
    1    3   23      0.11      0.00
  -16    4   23     -0.03      0.00
  -14    4   23      0.50      0.00
  -12    4   23      0.77      0.00
  -10    4   23     -0.57      0.00
   -8    4   23     -0.36      0.00
   -6    4   23      1.25      0.00
   -4    4   23      1.17      0.00
   -2    4   23      0.65      0.00
  -15    5   23      1.17      0.00
  -13    5   23      0.99      0.00
  -11    5   23      1.44      0.00
   -9    5   23      1.80      0.00
   -7    5   23      0.00      0.00
   -5    5   23     -0.73      0.00
   -3    5   23      0.26      0.00
  -10    6   23     -0.34      0.00
   -8    6   23      0.17      0.00
   -6    6   23      1.48      0.00
  -18    0   24      0.49      0.00
  -16    0   24      2.09      0.00
  -14    0   24      1.50      0.00
  -12    0   24      0.19      0.00
  -10    0   24      0.34      0.00
   -8    0   24      0.41      0.00
   -6    0   24      0.86      0.00
   -4    0   24      0.86      0.00
   -2    0   24      0.16      0.00
    0    0   24     -0.62      0.00
  -17    1   24     -0.18      0.00
  -15    1   24     -0.56      0.00
  -13    1   24      0.95      0.00
  -11    1   24      1.17      0.00
   -9    1   24      0.80      0.00
   -7    1   24      0.25      0.00
   -5    1   24     -0.24      0.00
   -3    1   24     -0.24      0.00
   -1    1   24      0.41      0.00
  -16    2   24     -0.53      0.00
  -14    2   24     -1.71      0.00
  -12    2   24     -2.27      0.00
  -10    2   24     -1.70      0.00
   -8    2   24     -1.02      0.00
   -6    2   24     -0.10      0.00
   -4    2   24      0.45      0.00
   -2    2   24      0.59      0.00
  -15    3   24      1.35      0.00
  -13    3   24      2.28      0.00
  -11    3   24      1.90      0.00
   -9    3   24      1.96      0.00
   -7    3   24      1.38      0.00
   -5    3   24      0.35      0.00
   -3    3   24     -0.09      0.00
  -14    4   24     -0.86      0.00
  -12    4   24     -0.32      0.00
  -10    4   24      0.01      0.00
   -8    4   24     -0.96      0.00
   -6    4   24     -0.18      0.00
   -4    4   24      0.23      0.00
  -11    5   24     -0.78      0.00
   -9    5   24      0.12      0.00
   -7    5   24      0.87      0.00
  -15    1   25     -1.64      0.00
  -13    1   25     -2.38      0.00
  -11    1   25     -1.12      0.00
   -9    1   25     -0.35      0.00
   -7    1   25     -0.25      0.00
   -5    1   25      0.06      0.00
   -3    1   25      0.50      0.00
  -16    2   25      0.01      0.00
  -14    2   25      1.53      0.00
  -12    2   25      1.38      0.00
  -10    2   25      0.49      0.00
   -8    2   25      0.05      0.00
   -6    2   25     -0.34      0.00
   -4    2   25     -0.85      0.00
  -13    3   25     -0.34      0.00
  -11    3   25     -0.72      0.00
   -9    3   25     -0.41      0.00
   -7    3   25      0.35      0.00
   -5    3   25      0.50      0.00
  -12    4   25     -0.10      0.00
  -10    4   25      0.45      0.00
   -8    4   25     -0.66      0.00
  -14    0   26     -0.34      0.00
  -12    0   26     -0.39      0.00
  -10    0   26     -0.29      0.00
   -8    0   26     -0.46      0.00
   -6    0   26     -0.71      0.00
  -13    1   26     -0.91      0.00
  -11    1   26     -0.71      0.00
   -9    1   26     -0.63      0.00
   -7    1   26     -0.22      0.00
  -12    2   26      1.33      0.00
  -10    2   26      0.83      0.00
   -8    2   26      0.25      0.00
    2    0    0     58.23      0.00
    4    0    0     26.00      0.00
   22    0    0      0.57      0.00
    1    1    0    -56.79      0.00
    0    2    0     25.66      0.00
    2    2    0     13.29      0.00
    4    2    0      2.88      0.00
   15    9    0      0.32      0.00
    6   12    0      0.16      0.00
  -22    2    1     -0.45      0.00
    2    2    1     15.50      0.00
   21    3    1     -0.01      0.00
   15    9    1     -0.71      0.00
  -11   11    1     -0.03      0.00
   -6   12    1      0.22      0.00
    6   12    1      0.05      0.00
   -4    0    2    -41.76      0.00
    0    0    2    -68.20      0.00
    2    0    2    -23.34      0.00
    6    0    2     10.59      0.00
   -3    1    2     39.91      0.00
    1    1    2     26.58      0.00
   21    1    2      0.57      0.00
   -2    2    2    -21.89      0.00
    0    2    2    -17.88      0.00
   20    4    2     -0.02      0.00
  -21    5    2     -0.26      0.00
  -20    6    2      0.33      0.00
  -19    7    2      0.06      0.00
   16    8    2      0.80      0.00
  -14   10    2      0.50      0.00
   12   10    2      0.43      0.00
  -11   11    2     -0.29      0.00
    9   11    2     -0.08      0.00
   -6   12    2     -0.10      0.00
    4   12    2     -0.09      0.00
  -23    1    3      0.00      0.00
  -21    5    3      0.65      0.00
   19    5    3      0.29      0.00
  -20    6    3     -0.16      0.00
   18    6    3     -0.13      0.00
  -19    7    3     -0.63      0.00
   17    7    3      1.10      0.00
  -18    8    3      0.65      0.00
  -14   10    3      0.94      0.00
   12   10    3      0.14      0.00
  -11   11    3      0.54      0.00
    9   11    3      0.15      0.00
   -6   12    3     -0.56      0.00
    4   12    3      0.15      0.00
   -4    0    4     45.03      0.00
   -2    0    4     58.90      0.00
    0    0    4     22.67      0.00
    6    0    4    -13.19      0.00
   20    0    4      0.21      0.00
  -23    1    4     -0.18      0.00
   -5    1    4    -23.67      0.00
   20    2    4      0.53      0.00
  -22    4    4     -0.44      0.00
   -3    5    4      4.29      0.00
  -18    8    4      0.59      0.00
   13    9    4      0.31      0.00
  -14   10    4     -0.94      0.00
  -11   11    4      0.16      0.00
   -6   12    4      0.03      0.00
    4   12    4      0.34      0.00
   19    3    5      0.02      0.00
  -22    4    5      0.76      0.00
  -18    8    5     -1.03      0.00
   13    9    5     -0.01      0.00
  -14   10    5     -1.15      0.00
  -11   11    5     -1.09      0.00
    7   11    5      0.07      0.00
   -6   12    5      0.58      0.00
    2   12    5     -0.02      0.00
   -6    0    6    -20.33      0.00
   -4    0    6    -34.77      0.00
   -2    0    6    -22.16      0.00
    6    0    6      6.83      0.00
    3    1    6    -13.31      0.00
   19    1    6      0.01      0.00
    2    2    6     16.77      0.00
  -23    3    6      0.31      0.00
   18    4    6      0.00      0.00
   17    5    6     -0.52      0.00
   15    7    6      0.15      0.00
   14    8    6      0.51      0.00
  -14   10    6      1.02      0.00
   10   10    6     -0.05      0.00
  -11   11    6      0.14      0.00
    7   11    6     -0.28      0.00
   -6   12    6     -0.15      0.00
   -4   12    6     -0.30      0.00
   -2   12    6     -0.40      0.00
    0   12    6      0.10      0.00
    2   12    6      0.08      0.00
  -23    3    7      0.03      0.00
  -14   10    7      0.78      0.00
  -11   11    7      0.96      0.00
   -4   12    7      1.04      0.00
   -2   12    7      0.46      0.00
    0   12    7     -0.10      0.00
    0    0    8     -7.06      0.00
   18    0    8     -0.27      0.00
  -14   10    8     -0.53      0.00
    8   10    8      0.10      0.00
  -11   11    8      0.23      0.00
    5   11    8      0.44      0.00
   16    4    9      0.20      0.00
   13    7    9      0.48      0.00
   12    8    9     -0.21      0.00
  -14   10    9      0.02      0.00
  -11   11    9      0.10      0.00
    9    9   10      0.15      0.00
  -14   10   10      0.29      0.00
    6   10   10     -0.04      0.00
    3   11   10     -0.45      0.00
   15    3   11      0.02      0.00
  -18    8   11      0.95      0.00
   10    8   11      0.19      0.00
  -14   10   11     -0.16      0.00
   -9   11   11     -0.78      0.00
    1   11   11     -0.50      0.00
   15    1   12      0.43      0.00
   14    4   12      0.09      0.00
   13    5   12     -0.01      0.00
   12    6   12      0.41      0.00
   11    7   12     -0.38      0.00
  -18    8   12     -0.56      0.00
    7    9   12     -0.34      0.00
    4   10   12     -0.01      0.00
   -7   11   12     -0.11      0.00
   -5   11   12     -0.08      0.00
   -3   11   12      0.07      0.00
   -1   11   12     -0.40      0.00
   14    2   13     -0.14      0.00
  -18    8   13     -0.52      0.00
    8    8   13     -0.10      0.00
  -12   10   13     -0.47      0.00
   -5   11   13     -0.17      0.00
  -23    3   14     -0.14      0.00
   12    4   14     -0.31      0.00
   10    6   14     -0.24      0.00
    9    7   14      0.30      0.00
  -15    9   14      0.21      0.00
    5    9   14      0.25      0.00
  -12   10   14     -0.11      0.00
  -23    3   15     -0.19      0.00
  -19    7   15     -0.04      0.00
    6    8   15      0.13      0.00
  -15    9   15     -0.04      0.00
    3    9   15      0.74      0.00
  -10   10   15      0.06      0.00
   -2   10   15     -0.14      0.00
  -23    3   16      0.33      0.00
   11    3   16     -0.07      0.00
  -22    4   16     -0.18      0.00
   10    4   16      0.52      0.00
  -20    6   16     -0.08      0.00
    8    6   16      0.08      0.00
   -8   10   16      0.34      0.00
   -6   10   16     -0.05      0.00
   -4   10   16      0.63      0.00
  -23    1   17     -0.20      0.00
  -22    4   17     -0.41      0.00
  -21    5   17     -0.33      0.00
  -20    6   17     -0.03      0.00
    5    7   17     -0.09      0.00
  -16    8   17     -0.62      0.00
  -13    9   17     -0.23      0.00
   -1    9   17      0.45      0.00
  -23    1   18     -0.08      0.00
    8    4   18     -0.51      0.00
    7    5   18     -0.33      0.00
    6    6   18      0.00      0.00
  -11    9   18      0.82      0.00
   -9    9   18      1.01      0.00
   -3    9   18      0.59      0.00
    8    2   19      0.33      0.00
    4    6   19      0.35      0.00
  -17    7   19     -0.10      0.00
  -14    8   19     -0.07      0.00
    0    8   19     -0.67      0.00
  -22    0   20     -0.64      0.00
    7    1   20     -0.02      0.00
  -22    2   20      0.03      0.00
  -21    3   20      0.04      0.00
  -19    5   20      0.03      0.00
  -18    6   20     -0.32      0.00
  -15    7   20      0.00      0.00
  -12    8   20      0.47      0.00
   -4    8   20     -0.01      0.00
    5    3   21     -0.22      0.00
  -20    4   21     -0.37      0.00
    4    4   21      0.19      0.00
    3    5   21     -0.35      0.00
  -21    1   22     -0.46      0.00
    4    2   22     -0.24      0.00
    3    3   22      0.03      0.00
    2    4   22      0.31      0.00
  -17    5   22     -0.86      0.00
    1    5   22     -0.63      0.00
   -2    6   22      0.24      0.00
  -11    7   22      0.17      0.00
   -9    7   22      0.86      0.00
   -7    7   22     -0.02      0.00
   -5    7   22      0.11      0.00
    3    1   23     -0.40      0.00
    2    2   23      0.69      0.00
  -19    3   23     -0.46      0.00
  -18    4   23      0.74      0.00
    0    4   23     -0.19      0.00
   -1    5   23      0.39      0.00
  -12    6   23     -0.68      0.00
   -4    6   23      0.58      0.00
  -19    1   24      0.62      0.00
    1    1   24      0.47      0.00
  -18    2   24     -0.60      0.00
    0    2   24      0.17      0.00
  -17    3   24      0.33      0.00
   -1    3   24      0.08      0.00
  -16    4   24     -0.24      0.00
   -2    4   24     -0.23      0.00
  -13    5   24      0.42      0.00
   -5    5   24      0.01      0.00
  -17    1   25     -0.39      0.00
   -1    1   25      0.50      0.00
   -2    2   25     -0.76      0.00
  -15    3   25     -0.12      0.00
   -3    3   25      0.35      0.00
  -14    4   25     -0.54      0.00
   -6    4   25     -0.83      0.00
  -16    0   26     -1.17      0.00
   -4    0   26     -0.56      0.00
  -15    1   26     -0.34      0.00
   -5    1   26      0.01      0.00
  -14    2   26      1.57      0.00
   -6    2   26     -0.27      0.00
  -13    3   26     -1.32      0.00
  -11    3   26     -0.95      0.00
   -9    3   26     -0.89      0.00
   -7    3   26     -0.19      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS
# 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  0.000  0.392  0.250       223        23 ' '
   2  0.000 -0.392  0.750       223        23 ' '
   3  0.500 -0.108  0.250       223        23 ' '
   4  0.500  0.108  0.750       223        23 ' '
_platon_squeeze_details
(replace by semicolon in column 1 when used as .sqf)
TITL ups2160mscC 1 2/c 1    R = 0.08
CELL   20.8440   10.7320   23.2200     90.00    114.68     90.00
SPGR C2/c
# Solvent Accessible Volume =     893.4
# Electrons Found in S.A.V. =      93.1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.434 0.037 0.195 !       1.77 eA-3
C102 0.944 0.421 0.195 !       1.62 eA-3
C103 0.475 0.143 0.743 !       1.32 eA-3
C104 0.487 0.101 0.248 !       0.91 eA-3
C105 0.500 0.469 0.752 !       0.65 eA-3
(replace by semicolon in column 1 when used as .sqf)
;
_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    ups2160mscn4och3_0m_sq.res created by SHELXL-2014/7

TITL UPS2160MSCN4OCH3_0M OLEX2: imported from CIF
CELL 0.71073 20.844 10.732 23.22 90 114.682 90
ZERR 4 0.005 0.005 0.005 0 0.005 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N Ni O
DISP C 0.003 0.002
DISP H 0 0
DISP N 0.006 0.003
DISP Ni 0.339 1.112
DISP O 0.011 0.006
UNIT 208 128 32 4 16
 
L.S. 5 0 13
PLAN  20
SIZE 0.3 0.2 0.2
TEMP 20(2)
MORE -1
BOND $H
CONF
ABIN
fmap 2 53
acta 52
OMIT -4 0 2
OMIT 2 2 0
OMIT 1 1 0
OMIT 2 2 6
OMIT 1 1 2
OMIT -4 0 4
OMIT -5 1 4
OMIT 3 1 6
OMIT 0 0 4
OMIT -2 0 4
OMIT -2 0 6
OMIT -6 0 6
OMIT 0 0 8
OMIT 2 0 2
OMIT 2 2 1
OMIT 2 0 0
OMIT -3 5 4
OMIT 6 0 4
OMIT 0 2 0
OMIT 6 0 2
OMIT 0 2 2
OMIT 6 0 6
OMIT -4 0 6
OMIT 4 0 0
OMIT -3 1 2
OMIT 4 2 0
OMIT -2 2 2
OMIT 2 4 5
OMIT 0 4 1
OMIT 2 2 8
OMIT 3 1 8
OMIT 6 2 4
OMIT -1 1 8
OMIT -1 1 3
OMIT 4 4 1
OMIT 9 1 0
OMIT 5 1 6
OMIT -4 2 1
OMIT 0 4 7
OMIT 0 2 5
OMIT 9 1 2
OMIT -9 1 6
OMIT -2 4 9
OMIT -2 4 7
REM <olex2.extras>
REM <HklSrc "%.\\ups2160mscn4och3_0m_sqd.hkl">
REM </olex2.extras>
 
WGHT    0.151000    0.241500
FVAR       0.99535
NI1   4   10.000000   10.500000   10.000000    10.50000    0.03709    0.02608 =
         0.03306    0.00402    0.01025   -0.00592
N1    3   -0.091004    0.412382   -0.044238    11.00000    0.04465    0.02846 =
         0.03428    0.00411    0.01435   -0.00578
N2    3    0.033185    0.366993    0.062757    11.00000    0.04167    0.03452 =
         0.03836    0.00663    0.00935   -0.00762
O0AA  5   -0.160969   -0.249235    0.062874    11.00000    0.08409    0.03750 =
         0.08657    0.00598    0.04732   -0.01691
C2    1   -0.206426    0.365985   -0.112076    11.00000    0.03828    0.03349 =
         0.04114   -0.00321    0.01145   -0.01034
C9    1    0.097195    0.357305    0.114058    11.00000    0.04515    0.03905 =
         0.04078    0.00778    0.01117   -0.00496
C1    1   -0.148281    0.450457   -0.098007    11.00000    0.04245    0.03081 =
         0.04120    0.00194    0.01454   -0.00728
C19   1    0.217956    0.414959    0.190772    11.00000    0.05158    0.04157 =
         0.03783    0.00877    0.01110   -0.01010
C0AA  1   -0.183623    0.275583   -0.066826    11.00000    0.04196    0.03073 =
         0.04750    0.00300    0.01560   -0.00856
C4    1   -0.112055    0.301097   -0.025919    11.00000    0.04556    0.03142 =
         0.04112    0.00257    0.01653   -0.01130
C14   1   -0.100044    0.003534   -0.008761    11.00000    0.05591    0.03984 =
         0.04211    0.00512    0.02145   -0.00533
H14   2    9.914000   10.016900    9.958400    11.00000   10.05600
C16   1   -0.139793   -0.136915    0.049350    11.00000    0.05315    0.02958 =
         0.06216    0.00763    0.01987   -0.00706
C6    1   -0.001514    0.257562    0.064717    11.00000    0.04736    0.03175 =
         0.04380    0.00798    0.01414   -0.00724
C13   1   -0.095913    0.099351    0.032204    11.00000    0.03843    0.03198 =
         0.04678    0.00636    0.01197   -0.00731
C10   1    0.152531    0.442019    0.132782    11.00000    0.04011    0.03707 =
         0.03683    0.00309    0.00903   -0.00597
C5    1   -0.069311    0.225374    0.023340    11.00000    0.04557    0.02710 =
         0.04725    0.00336    0.01769   -0.00853
N3    3   -0.331647    0.356939   -0.199654    11.00000    0.05571    0.06931 =
         0.05260   -0.00521    0.00928   -0.01148
C8    1    0.101788    0.243241    0.147463    11.00000    0.05165    0.05237 =
         0.04642    0.02021    0.00433   -0.00865
H8    2   10.140000   10.217400   10.184600    11.00000   10.06800
C21   1    0.331163    0.317413    0.243439    11.00000    0.05049    0.05295 =
         0.05700    0.01076    0.01362   -0.00303
H21   2   10.366000   10.265301   10.240900    11.00000   10.07000
C15   1   -0.121620   -0.113759   -0.000196    11.00000    0.05594    0.03533 =
         0.05490   -0.00200    0.02472   -0.00909
H15   2    9.875300    9.821501    9.971900    11.00000   10.06000
C18   1   -0.114092    0.075819    0.081550    11.00000    0.06697    0.03141 =
         0.06039    0.00078    0.03108   -0.00609
H18   2    9.887500   10.141101   10.109100    11.00000   10.06000
C17   1   -0.136161   -0.039295    0.091052    11.00000    0.06741    0.04286 =
         0.06386    0.00727    0.03878   -0.01416
H17   2    9.852700    9.944499   10.124500    11.00000   10.06900
C12   1   -0.229966    0.180069   -0.062483    11.00000    0.04681    0.04565 =
         0.06195    0.01128    0.01114   -0.01300
O1AA  5    0.399690    0.359573    0.354321    11.00000    0.05290    0.11802 =
         0.05494    0.01079   -0.00457   -0.00267
C11   1   -0.275796    0.366450   -0.162691    11.00000    0.04614    0.03812 =
         0.04491    0.00398    0.01363   -0.00658
C7    1    0.042504    0.180902    0.116478    11.00000    0.05178    0.03944 =
         0.06044    0.02038    0.01014   -0.01095
H7    2   10.031500   10.103001   10.127101    11.00000   10.06800
N4    3   -0.271528    0.113653   -0.062334    11.00000    0.05815    0.07196 =
         0.10517    0.03185    0.01307   -0.02155
C20   1    0.269819    0.338590    0.188756    11.00000    0.04874    0.04535 =
         0.04805    0.00517    0.01233   -0.00464
H20   2   10.262500   10.297700   10.151701    11.00000   10.06200
C23   1    0.288953    0.446965    0.302300    11.00000    0.06718    0.07726 =
         0.03949   -0.00543    0.01235   -0.01327
H23   2   10.294800   10.486300   10.340200    11.00000   10.07700
C24   1    0.227917    0.469792    0.248984    11.00000    0.05240    0.06070 =
         0.04821    0.00455    0.01132   -0.00425
H24   2   10.193201   10.520600   10.251301    11.00000   10.06700
C22   1    0.340647    0.372967    0.299241    11.00000    0.05508    0.06231 =
         0.04000    0.00764    0.00627   -0.01033
C25   1   -0.162404   -0.350998    0.024077    11.00000    0.09835    0.03633 =
         0.10942   -0.00499    0.05142   -0.02661
H25A  2    9.808101    9.669801    9.980700    11.00000   10.12500
H25B  2    9.819100    9.577200   10.036200    11.00000   10.12500
H25C  2    9.884600    9.631901   10.028301    11.00000   10.12500
C26   1    0.454799    0.287140    0.354827    11.00000    0.05685    0.12956 =
         0.08166    0.02304    0.00232    0.00289
H26A  2   10.440200   10.201100   10.344800    11.00000   10.14900
H26B  2   10.494900   10.288600   10.395901    11.00000   10.14900
H26C  2   10.471300   10.316300   10.323601    11.00000   10.14900
HKLF 4
 
REM  UPS2160MSCN4OCH3_0M OLEX2: imported from CIF
REM R1 =  0.0642 for    2799 Fo > 4sig(Fo)  and  0.0805 for all    3699 data
REM    295 parameters refined using      0 restraints
 
END  
     
WGHT      0.1507      0.2835 

REM Highest difference peak  0.580,  deepest hole -1.016,  1-sigma level  0.083
Q1    1   0.5157 -0.0258  0.2754  11.00000  0.05    0.58
Q2    1   0.5000 -0.0581  0.2500  10.50000  0.05    0.55
Q3    1   0.0380  0.4952  0.2595  11.00000  0.05    0.51
Q4    1   0.5417  0.1308  0.3003  11.00000  0.05    0.40
Q5    1   0.4161  0.0894  0.2291  11.00000  0.05    0.31
Q6    1  -0.0510 -0.4533  0.1535  11.00000  0.05    0.30
Q7    1  -0.0824  0.1809  0.0248  11.00000  0.05    0.27
Q8    1  -0.1770  0.4136 -0.1005  11.00000  0.05    0.24
Q9    1  -0.0983  0.3438 -0.0329  11.00000  0.05    0.23
Q10   1  -0.1422 -0.2307  0.0988  11.00000  0.05    0.22
Q11   1  -0.0021  0.4531  0.1600  11.00000  0.05    0.22
Q12   1   0.2432  0.3400  0.1950  11.00000  0.05    0.22
Q13   1  -0.2465  0.3579 -0.1371  11.00000  0.05    0.21
Q14   1  -0.4118  0.1255 -0.2208  11.00000  0.05    0.20
Q15   1   0.5194  0.4748  0.2822  11.00000  0.05    0.20
Q16   1  -0.0725  0.3464  0.1791  11.00000  0.05    0.20
Q17   1  -0.1219 -0.2771  0.0802  11.00000  0.05    0.19
Q18   1  -0.1149 -0.0091  0.0818  11.00000  0.05    0.18
Q19   1   0.5000  0.4379  0.2500  10.50000  0.05    0.18
Q20   1  -0.1940  0.0634  0.0990  11.00000  0.05    0.18

REM The information below was added by Olex2.
REM
REM R1 = 0.0642 for 2799 Fo > 4sig(Fo) and 0.0805 for all 3716 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.58, deepest hole -1.02
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0805
REM R1_gt = 0.0642
REM wR_ref = 0.2096
REM GOOF = 1.074
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 3716
REM Reflections_gt = 2799
REM Parameters = n/a
REM Hole = -1.02
REM Peak = 0.58
REM Flack = n/a

;
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
####################################################################### 
# 
# 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_ups2164ms_rk_omecn4_hex_0m
_audit_block_doi                 10.5517/cc140yvy
_database_code_depnum_ccdc_archive 'CCDC 1043610'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            Ni-tetracyanotetramethoxyporphyrin
_chemical_name_systematic        
;
 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II) Cyanide
;
_chemical_formula_moiety         'C53 H32 N9 Ni O4, C16 H36 N'
_chemical_formula_sum            'C69 H68 N10 Ni O4'
_chemical_formula_weight         1160.04
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.154(5)
_cell_length_b                   15.514(5)
_cell_length_c                   16.154(5)
_cell_angle_alpha                61.669(5)
_cell_angle_beta                 78.484(5)
_cell_angle_gamma                86.358(5)
_cell_volume                     3057.4(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.06
_cell_measurement_theta_min      1.46
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25054
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        18.060
_diffrn_reflns_theta_max         18.060
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        'not measured'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             4230
_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_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+4.2900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H18(0.06) H42(0.058) H8(0.067) H17(0.061) H48(0.062) H45(0.079)
 H39(0.062) H38(0.059) H27(0.07) H28(0.067) H25(0.072) H7(0.066) H24(0.067)
 H47(0.072) H44(0.069) H41(0.064) H05A(0.13) H05B(0.13) H05C(0.13) H31(0.096)
 H04A(0.119) H04B(0.119) H04C(0.119) H30(0.087) H67A(0.153) H67B(0.153)
 H34(0.096) H05D(0.156) H05E(0.156) H05F(0.156) H58A(0.115) H58B(0.115)
 H65A(0.237) H65B(0.237) H65C(0.237) H33(0.128) H05G(0.216) H05H(0.216)
 H05I(0.216) H64A(0.211) H64B(0.211) H62A(0.12) H62B(0.12) H59A(0.153)
 H59B(0.153) H60A(0.186) H60B(0.186) H63A(0.142) H63B(0.142) H66A(0.143)
 H66B(0.143) H55A(0.155) H55B(0.155) H61A(0.322) H61B(0.322) H61C(0.322)
 H57A(0.288) H57B(0.288) H57C(0.288) H69A(0.375) H69B(0.375) H69C(0.375)
 H56A(0.199) H56B(0.199) H68A(0.287) H68B(0.287) H54A(0.156) H54B(0.156)
 Fixed X: H18(0.7574) H42(0.528501) H8(0.1962) H17(0.651101) H48(0.8549)
 H45(0.8906) H39(0.4604) H38(0.446099) H27(0.4631) H28(0.4831) H25(0.348301)
 H7(0.2916) H24(0.3694) H47(1.0069) H44(0.7403) H41(0.543) H05A(0.4223)
 H05B(0.4932) H05C(0.529201) H31(-0.0759) H04A(0.406799) H04B(0.3644)
 H04C(0.2998) H30(0.0762) H67A(0.119801) H67B(0.228901) H34(0.204599)
 H05D(1.1399) H05E(1.1906) H05F(1.1348) H58A(0.0814) H58B(0.0265) H65A(0.1499)
 H65B(0.158701) H65C(0.2333) H33(0.0575) H05G(-0.1926) H05H(-0.2426) H05I(-
 0.195601) H64A(0.058901) H64B(0.0711) H62A(0.0422) H62B(0.042399) H59A(-
 0.011001) H59B(-0.0621) H60A(-0.116199) H60B(-0.1696) H63A(0.1775)
 H63B(0.1995) H66A(0.2323) H66B(0.258201) H55A(0.161501) H55B(0.2637) H61A(-
 0.073) H61B(-0.1359) H61C(-0.0268) H57A(0.3308) H57B(0.2998) H57C(0.228301)
 H69A(0.1834) H69B(0.138201) H69C(0.0817) H56A(0.188301) H56B(0.2915)
 H68A(0.1555) H68B(0.2528) H54A(0.119) H54B(0.219399)
 Fixed Y: H18(0.5095) H42(0.836599) H8(0.528901) H17(0.628701) H48(0.436299)
 H45(0.244599) H39(0.7098) H38(0.611901) H27(0.2318) H28(0.348801) H25(0.0462)
 H7(0.3971) H24(0.165001) H47(0.387) H44(0.2946) H41(0.935499) H05A(0.836399)
 H05B(0.9139) H05C(0.8098) H31(0.6047) H04A(-0.063501) H04B(-0.0731) H04C(-
 0.0363) H30(0.551301) H67A(0.164101) H67B(0.1854) H34(0.746499) H05D(0.2902)
 H05E(0.298201) H05F(0.387) H58A(0.0001) H58B(0.0674) H65A(0.5527) H65B(0.5442)
 H65C(0.4935) H33(0.7976) H05G(0.628101) H05H(0.728801) H05I(0.699)
 H64A(0.4311) H64B(0.4203) H62A(0.2514) H62B(0.2406) H59A(0.0454)
 H59B(0.121801) H60A(-0.0192) H60B(-0.013201) H63A(0.329801) H63B(0.324)
 H66A(0.063801) H66B(0.1758) H55A(0.001801) H55B(0.0389) H61A(-0.121) H61B(-
 0.1596) H61C(-0.13) H57A(-0.0421) H57B(-0.0023) H57C(-0.0702) H69A(0.0807)
 H69B(-0.023801) H69C(0.0697) H56A(0.0792) H56B(0.111301) H68A(-0.008)
 H68B(0.028001) H54A(0.157001) H54B(0.190001)
 Fixed Z: H18(0.3415) H42(0.2294) H8(0.0254) H17(0.366301) H48(0.149301)
 H45(0.4617) H39(0.5578) H38(0.4892) H27(-0.099401) H28(-0.056001)
 H25(0.171101) H7(0.0171) H24(0.2136) H47(0.183701) H44(0.427) H41(0.296499)
 H05A(0.5891) H05B(0.5827) H05C(0.600801) H31(0.1934) H04A(0.109) H04B(0.0311)
 H04C(0.098001) H30(0.237499) H67A(0.785999) H67B(0.776899) H34(-0.023001)
 H05D(0.2414) H05E(0.3155) H05F(0.2499) H58A(0.7192) H58B(0.7585) H65A(0.4956)
 H65B(0.4015) H65C(0.468901) H33(-0.063101) H05G(0.0961) H05H(0.051001)
 H05I(0.1405) H64A(0.567201) H64B(0.474499) H62A(0.5661) H62B(0.667101)
 H59A(0.608301) H59B(0.6387) H60A(0.8014) H60B(0.723001) H63A(0.6155)
 H63B(0.5197) H66A(0.711801) H66B(0.651701) H55A(0.584599) H55B(0.5792)
 H61A(0.7056) H61B(0.808701) H61C(0.7897) H57A(0.4788) H57B(0.379399)
 H57C(0.474099) H69A(0.969999) H69B(1.0068) H69C(0.9507) H56A(0.419399)
 H56B(0.4163) H68A(0.871) H68B(0.8779) H54A(0.5114) H54B(0.514)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Ni01 Ni 0.45371(5) 0.48621(5) 0.22317(5) 0.0389(3) Uani 1 1 d . . . . .
C14 C 0.3932(5) 0.6541(4) 0.2704(4) 0.0359(14) Uani 1 1 d . . . . .
C23 C 0.4299(4) 0.2693(5) 0.0847(5) 0.0426(15) Uani 1 1 d . . . . .
C36 C 0.2919(4) 0.7745(5) 0.3183(5) 0.0554(18) Uani 1 1 d . . . . .
C5 C 0.4458(5) 0.3451(4) 0.1138(4) 0.0388(14) Uani 1 1 d . . . . .
C22 C 0.6079(4) 0.1886(6) 0.1398(5) 0.0611(18) Uani 1 1 d . . . . .
N4 N 0.5581(3) 0.5212(3) 0.2737(3) 0.0375(11) Uani 1 1 d . . . . .
O1 O 0.3955(3) 0.0638(3) -0.0036(3) 0.0684(12) Uani 1 1 d . . . . .
N2 N 0.3745(3) 0.4859(4) 0.1307(3) 0.0397(11) Uani 1 1 d . . . . .
O3 O 0.5161(3) 0.8968(3) 0.4670(3) 0.0725(12) Uani 1 1 d . . . . .
N1 N 0.5491(4) 0.3956(3) 0.1908(3) 0.0372(11) Uani 1 1 d . . . . .
N3 N 0.3785(3) 0.6049(3) 0.2221(3) 0.0356(11) Uani 1 1 d . . . . .
C16 C 0.5507(5) 0.5881(4) 0.3080(4) 0.0376(14) Uani 1 1 d . . . . .
O4 O 1.0504(4) 0.2803(3) 0.3548(3) 0.0919(15) Uani 1 1 d . . . . .
C37 C 0.4837(4) 0.7135(5) 0.3521(5) 0.0408(14) Uani 1 1 d . . . . .
C4 C 0.5267(4) 0.3366(4) 0.1556(4) 0.0393(14) Uani 1 1 d . . . . .
N10 N 0.1277(4) 0.1407(4) 0.6407(4) 0.0680(15) Uani 1 1 d . . . . .
C13 C 0.3143(5) 0.7161(4) 0.2709(4) 0.0411(15) Uani 1 1 d . . . . .
C43 C 0.7813(4) 0.3719(4) 0.2839(5) 0.0429(15) Uani 1 1 d . . . . .
C6 C 0.3800(4) 0.4186(5) 0.0974(4) 0.0422(14) Uani 1 1 d . . . . .
C53 C 0.3752(4) 0.3818(5) 0.3390(5) 0.0523(16) Uani 1 1 d . . . . .
C19 C 0.6467(5) 0.4806(4) 0.2847(4) 0.0394(14) Uani 1 1 d . . . . .
C20 C 0.6837(4) 0.4080(4) 0.2624(4) 0.0377(14) Uani 1 1 d . . . . .
C35 C 0.1677(5) 0.7610(5) 0.2015(4) 0.0529(17) Uani 1 1 d . . . . .
C3 C 0.5994(5) 0.2662(4) 0.1645(4) 0.0419(15) Uani 1 1 d . . . . .
C0AA C 0.2940(5) 0.5375(5) 0.1059(4) 0.0413(14) Uani 1 1 d . . . . .
C11 C 0.2936(5) 0.6361(4) 0.1898(4) 0.0383(14) Uani 1 1 d . . . . .
C18 C 0.6963(4) 0.5241(5) 0.3266(4) 0.0518(16) Uani 1 1 d . . . . .
H18 H 0.7574 0.5095 0.3415 0.060 Uiso 1 1 d . . . . .
C15 C 0.4751(5) 0.6475(4) 0.3101(4) 0.0380(14) Uani 1 1 d . . . . .
C42 C 0.5141(4) 0.8109(5) 0.2957(4) 0.0501(15) Uani 1 1 d . . . . .
H42 H 0.5285 0.8366 0.2294 0.058 Uiso 1 1 d . . . . .
C1 C 0.6361(5) 0.3657(4) 0.2209(4) 0.0374(14) Uani 1 1 d . . . . .
C21 C 0.7501(5) 0.2254(5) 0.2269(4) 0.0538(18) Uani 1 1 d . . . . .
C29 C 0.1563(5) 0.6419(5) 0.1107(5) 0.0482(15) Uani 1 1 d . . . . .
C46 C 0.9639(5) 0.3122(5) 0.3258(6) 0.0652(18) Uani 1 1 d . . . . .
C8 C 0.2505(4) 0.5045(5) 0.0519(4) 0.0560(17) Uani 1 1 d . . . . .
H8 H 0.1962 0.5289 0.0254 0.067 Uiso 1 1 d . . . . .
C17 C 0.6379(5) 0.5892(4) 0.3405(4) 0.0517(16) Uani 1 1 d . . . . .
H17 H 0.6511 0.6287 0.3663 0.061 Uiso 1 1 d . . . . .
C48 C 0.8616(5) 0.3981(4) 0.2126(4) 0.0544(16) Uani 1 1 d . . . . .
H48 H 0.8549 0.4363 0.1493 0.062 Uiso 1 1 d . . . . .
C2 C 0.6676(4) 0.2849(4) 0.2037(4) 0.0408(14) Uani 1 1 d . . . . .
C12 C 0.2536(4) 0.7067(4) 0.2195(4) 0.0393(14) Uani 1 1 d . . . . .
C40 C 0.5038(4) 0.8318(5) 0.4342(6) 0.0508(16) Uani 1 1 d . . . . .
C45 C 0.8840(6) 0.2840(5) 0.3982(5) 0.0673(18) Uani 1 1 d . . . . .
H45 H 0.8906 0.2446 0.4617 0.079 Uiso 1 1 d . . . . .
N9 N 0.3301(4) 0.3184(5) 0.4026(5) 0.098(2) Uani 1 1 d . . . . .
C39 C 0.4741(4) 0.7361(6) 0.4915(4) 0.0534(16) Uani 1 1 d . . . . .
H39 H 0.4604 0.7098 0.5578 0.062 Uiso 1 1 d . . . . .
C38 C 0.4651(4) 0.6777(4) 0.4499(5) 0.0511(16) Uani 1 1 d . . . . .
H38 H 0.4461 0.6119 0.4892 0.059 Uiso 1 1 d . . . . .
C27 C 0.4444(5) 0.2183(6) -0.0357(4) 0.0606(17) Uani 1 1 d . . . . .
H27 H 0.4631 0.2318 -0.0994 0.070 Uiso 1 1 d . . . . .
C28 C 0.4565(4) 0.2878(4) -0.0090(5) 0.0573(17) Uani 1 1 d . . . . .
H28 H 0.4831 0.3488 -0.0560 0.067 Uiso 1 1 d . . . . .
C25 C 0.3759(4) 0.1077(4) 0.1248(5) 0.0608(17) Uani 1 1 d . . . . .
H25 H 0.3483 0.0462 0.1711 0.072 Uiso 1 1 d . . . . .
C7 C 0.3026(5) 0.4328(5) 0.0473(4) 0.0565(17) Uani 1 1 d . . . . .
H7 H 0.2916 0.3971 0.0171 0.066 Uiso 1 1 d . . . . .
C24 C 0.3891(4) 0.1789(6) 0.1499(4) 0.0575(17) Uani 1 1 d . . . . .
H24 H 0.3694 0.1650 0.2136 0.067 Uiso 1 1 d . . . . .
C47 C 0.9534(4) 0.3687(5) 0.2327(5) 0.0618(17) Uani 1 1 d . . . . .
H47 H 1.0069 0.3870 0.1837 0.072 Uiso 1 1 d . . . . .
C44 C 0.7937(4) 0.3137(5) 0.3774(5) 0.0584(17) Uani 1 1 d . . . . .
H44 H 0.7403 0.2946 0.4270 0.069 Uiso 1 1 d . . . . .
C41 C 0.5234(4) 0.8703(4) 0.3355(5) 0.0556(16) Uani 1 1 d . . . . .
H41 H 0.5430 0.9355 0.2965 0.064 Uiso 1 1 d . . . . .
C26 C 0.4040(4) 0.1273(5) 0.0315(6) 0.0494(15) Uani 1 1 d . . . . .
C051 C 0.4878(5) 0.8613(5) 0.5686(5) 0.089(2) Uani 1 1 d . . . . .
H05A H 0.4223 0.8364 0.5891 0.130 Uiso 1 1 d . . . . .
H05B H 0.4932 0.9139 0.5827 0.130 Uiso 1 1 d . . . . .
H05C H 0.5292 0.8098 0.6008 0.130 Uiso 1 1 d . . . . .
C31 C -0.0186(5) 0.6317(6) 0.1497(7) 0.081(2) Uani 1 1 d . . . . .
H31 H -0.0759 0.6047 0.1934 0.096 Uiso 1 1 d . . . . .
C049 C 0.3644(5) -0.0352(5) 0.0639(5) 0.082(2) Uani 1 1 d . . . . .
H04A H 0.4068 -0.0635 0.1090 0.119 Uiso 1 1 d . . . . .
H04B H 0.3644 -0.0731 0.0311 0.119 Uiso 1 1 d . . . . .
H04C H 0.2998 -0.0363 0.0980 0.119 Uiso 1 1 d . . . . .
O2 O -0.1063(5) 0.7382(5) 0.0238(5) 0.144(2) Uani 1 1 d . . . . .
C10 C 0.2533(4) 0.6050(4) 0.1350(4) 0.0411(14) Uani 1 1 d . . . . .
C30 C 0.0732(6) 0.6000(4) 0.1757(5) 0.0739(19) Uani 1 1 d . . . . .
H30 H 0.0762 0.5513 0.2375 0.087 Uiso 1 1 d . . . . .
C32 C -0.0184(7) 0.7030(7) 0.0590(8) 0.087(2) Uani 1 1 d . . . . .
C67 C 0.1832(7) 0.1368(8) 0.7832(8) 0.133(3) Uani 1 1 d . . . . .
H67A H 0.1198 0.1641 0.7860 0.153 Uiso 1 1 d . . . . .
H67B H 0.2289 0.1854 0.7769 0.153 Uiso 1 1 d . . . . .
C34 C 0.1491(5) 0.7156(6) 0.0217(6) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.2046 0.7465 -0.0230 0.096 Uiso 1 1 d . . . . .
C052 C 1.1365(5) 0.3173(5) 0.2844(6) 0.107(3) Uani 1 1 d . . . . .
H05D H 1.1399 0.2902 0.2414 0.156 Uiso 1 1 d . . . . .
H05E H 1.1906 0.2982 0.3155 0.156 Uiso 1 1 d . . . . .
H05F H 1.1348 0.3870 0.2499 0.156 Uiso 1 1 d . . . . .
C58 C 0.0507(6) 0.0627(6) 0.7002(5) 0.098(2) Uani 1 1 d . . . . .
H58A H 0.0814 0.0001 0.7192 0.115 Uiso 1 1 d . . . . .
H58B H 0.0265 0.0674 0.7585 0.115 Uiso 1 1 d . . . . .
C65 C 0.1675(8) 0.5100(7) 0.4662(7) 0.161(4) Uani 1 1 d . . . . .
H65A H 0.1499 0.5527 0.4956 0.237 Uiso 1 1 d . . . . .
H65B H 0.1587 0.5442 0.4015 0.237 Uiso 1 1 d . . . . .
H65C H 0.2333 0.4935 0.4689 0.237 Uiso 1 1 d . . . . .
C33 C 0.0615(8) 0.7463(6) -0.0033(6) 0.110(3) Uani 1 1 d . . . . .
H33 H 0.0575 0.7976 -0.0631 0.128 Uiso 1 1 d . . . . .
C050 C -0.1901(7) 0.6952(7) 0.0822(8) 0.144(4) Uani 1 1 d . . . . .
H05G H -0.1926 0.6281 0.0961 0.216 Uiso 1 1 d . . . . .
H05H H -0.2426 0.7288 0.0510 0.216 Uiso 1 1 d . . . . .
H05I H -0.1956 0.6990 0.1405 0.216 Uiso 1 1 d . . . . .
C64 C 0.1060(7) 0.4234(7) 0.5192(9) 0.183(5) Uani 1 1 d . . . . .
H64A H 0.0589 0.4311 0.5672 0.211 Uiso 1 1 d . . . . .
H64B H 0.0711 0.4203 0.4745 0.211 Uiso 1 1 d . . . . .
C62 C 0.0839(5) 0.2422(6) 0.6104(5) 0.103(2) Uani 1 1 d . . . . .
H62A H 0.0422 0.2514 0.5661 0.120 Uiso 1 1 d . . . . .
H62B H 0.0424 0.2406 0.6671 0.120 Uiso 1 1 d . . . . .
C59 C -0.0320(6) 0.0591(7) 0.6623(7) 0.134(3) Uani 1 1 d . . . . .
H59A H -0.0110 0.0454 0.6083 0.153 Uiso 1 1 d . . . . .
H59B H -0.0621 0.1218 0.6387 0.153 Uiso 1 1 d . . . . .
C60 C -0.1078(7) -0.0255(8) 0.7432(9) 0.159(4) Uani 1 1 d . . . . .
H60A H -0.1162 -0.0192 0.8014 0.186 Uiso 1 1 d . . . . .
H60B H -0.1696 -0.0132 0.7230 0.186 Uiso 1 1 d . . . . .
C63 C 0.1483(6) 0.3296(7) 0.5664(6) 0.122(3) Uani 1 1 d . . . . .
H63A H 0.1775 0.3298 0.6155 0.142 Uiso 1 1 d . . . . .
H63B H 0.1995 0.3240 0.5197 0.142 Uiso 1 1 d . . . . .
C66 C 0.2063(6) 0.1282(6) 0.6956(8) 0.124(3) Uani 1 1 d . . . . .
H66A H 0.2323 0.0638 0.7118 0.143 Uiso 1 1 d . . . . .
H66B H 0.2582 0.1758 0.6517 0.143 Uiso 1 1 d . . . . .
N7 N 0.1009(4) 0.8087(4) 0.1917(4) 0.0810(18) Uani 1 1 d . . . . .
C55 C 0.2096(7) 0.0555(7) 0.5470(8) 0.133(3) Uani 1 1 d . . . . .
H55A H 0.1615 0.0018 0.5846 0.155 Uiso 1 1 d . . . . .
H55B H 0.2637 0.0389 0.5792 0.155 Uiso 1 1 d . . . . .
C61 C -0.0841(9) -0.1163(9) 0.7648(11) 0.219(6) Uani 1 1 d . . . . .
H61A H -0.0730 -0.1210 0.7056 0.322 Uiso 1 1 d . . . . .
H61B H -0.1359 -0.1596 0.8087 0.322 Uiso 1 1 d . . . . .
H61C H -0.0268 -0.1300 0.7897 0.322 Uiso 1 1 d . . . . .
C57 C 0.2787(9) -0.0189(9) 0.4454(9) 0.195(5) Uani 1 1 d . . . . .
H57A H 0.3308 -0.0421 0.4788 0.288 Uiso 1 1 d . . . . .
H57B H 0.2998 -0.0023 0.3794 0.288 Uiso 1 1 d . . . . .
H57C H 0.2283 -0.0702 0.4741 0.288 Uiso 1 1 d . . . . .
C69 C 0.1441(12) 0.0415(12) 0.9569(11) 0.257(8) Uani 1 1 d . . . . .
H69A H 0.1834 0.0807 0.9700 0.375 Uiso 1 1 d . . . . .
H69B H 0.1382 -0.0238 1.0068 0.375 Uiso 1 1 d . . . . .
H69C H 0.0817 0.0697 0.9507 0.375 Uiso 1 1 d . . . . .
C56 C 0.2437(9) 0.0590(9) 0.4525(9) 0.173(4) Uani 1 1 d . . . . .
H56A H 0.1883 0.0792 0.4194 0.199 Uiso 1 1 d . . . . .
H56B H 0.2915 0.1113 0.4163 0.199 Uiso 1 1 d . . . . .
C68 C 0.1856(11) 0.0439(12) 0.8753(10) 0.238(8) Uani 1 1 d . . . . .
H68A H 0.1555 -0.0080 0.8710 0.287 Uiso 1 1 d . . . . .
H68B H 0.2528 0.0280 0.8779 0.287 Uiso 1 1 d . . . . .
C54 C 0.1703(7) 0.1384(7) 0.5486(7) 0.135(3) Uani 1 1 d . . . . .
H54A H 0.1190 0.1570 0.5114 0.156 Uiso 1 1 d . . . . .
H54B H 0.2194 0.1900 0.5140 0.156 Uiso 1 1 d . . . . .
N5 N 0.8121(4) 0.1724(4) 0.2423(4) 0.0822(18) Uani 1 1 d . . . . .
N8 N 0.2652(4) 0.8215(5) 0.3553(4) 0.090(2) Uani 1 1 d . . . . .
N6 N 0.6223(4) 0.1243(5) 0.1234(5) 0.102(2) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni01 0.0379(5) 0.0400(5) 0.0452(5) -0.0246(4) -0.0103(3) 0.0041(3)
C14 0.041(5) 0.030(4) 0.037(4) -0.018(3) -0.003(3) 0.009(4)
C23 0.038(4) 0.047(5) 0.046(5) -0.027(4) -0.001(3) -0.004(3)
C36 0.054(4) 0.059(5) 0.062(5) -0.033(4) -0.023(3) 0.012(4)
C5 0.033(4) 0.045(4) 0.047(4) -0.028(3) -0.008(3) 0.003(4)
C22 0.042(4) 0.069(5) 0.089(5) -0.050(5) -0.016(3) 0.012(4)
N4 0.037(4) 0.037(3) 0.045(3) -0.025(3) -0.007(2) 0.002(3)
O1 0.089(3) 0.058(3) 0.077(3) -0.047(3) -0.016(2) -0.005(2)
N2 0.039(3) 0.044(3) 0.047(3) -0.029(3) -0.014(2) 0.010(3)
O3 0.102(3) 0.067(3) 0.071(4) -0.051(3) -0.012(3) -0.004(2)
N1 0.039(4) 0.038(3) 0.049(3) -0.031(3) -0.012(2) 0.004(3)
N3 0.033(3) 0.037(3) 0.045(3) -0.026(3) -0.012(2) 0.005(2)
C16 0.039(5) 0.036(4) 0.046(4) -0.023(3) -0.014(3) 0.002(4)
O4 0.046(3) 0.101(4) 0.105(4) -0.025(3) -0.032(3) 0.017(3)
C37 0.049(4) 0.040(5) 0.042(5) -0.026(4) -0.012(3) 0.006(3)
C4 0.035(5) 0.034(4) 0.045(4) -0.019(3) 0.001(3) 0.007(4)
N10 0.050(4) 0.069(4) 0.074(4) -0.030(3) 0.000(3) 0.001(3)
C13 0.050(5) 0.041(4) 0.039(4) -0.024(3) -0.010(4) 0.003(4)
C43 0.045(5) 0.046(4) 0.045(5) -0.026(4) -0.011(4) 0.004(4)
C6 0.039(5) 0.050(4) 0.051(4) -0.033(4) -0.015(3) 0.010(4)
C53 0.045(4) 0.052(4) 0.056(4) -0.022(4) -0.011(3) 0.006(3)
C19 0.033(5) 0.043(4) 0.050(4) -0.029(3) -0.008(3) 0.006(4)
C20 0.033(5) 0.043(4) 0.038(4) -0.019(3) -0.010(3) 0.003(4)
C35 0.056(5) 0.059(5) 0.054(4) -0.035(4) -0.008(4) 0.004(4)
C3 0.045(5) 0.046(5) 0.046(4) -0.031(3) -0.007(3) 0.001(4)
C0AA 0.040(4) 0.049(4) 0.044(4) -0.028(4) -0.012(3) 0.008(4)
C11 0.041(5) 0.036(4) 0.037(4) -0.020(3) 0.001(3) 0.002(3)
C18 0.047(4) 0.064(4) 0.063(4) -0.040(4) -0.023(3) 0.005(4)
C15 0.043(5) 0.036(4) 0.040(4) -0.022(3) -0.010(3) 0.007(4)
C42 0.067(4) 0.043(5) 0.044(4) -0.024(4) -0.007(3) -0.001(3)
C1 0.035(5) 0.037(4) 0.039(3) -0.018(3) -0.003(3) 0.006(4)
C21 0.059(5) 0.053(5) 0.060(4) -0.037(4) -0.009(4) 0.001(4)
C29 0.048(5) 0.044(4) 0.058(5) -0.027(4) -0.016(5) 0.012(4)
C46 0.044(6) 0.068(5) 0.080(6) -0.029(5) -0.021(5) 0.010(4)
C8 0.048(4) 0.076(5) 0.070(4) -0.051(4) -0.030(3) 0.023(4)
C17 0.055(5) 0.050(4) 0.066(4) -0.040(4) -0.015(4) 0.005(4)
C48 0.049(5) 0.057(4) 0.055(4) -0.024(3) -0.015(4) 0.008(4)
C2 0.037(4) 0.039(4) 0.047(4) -0.023(3) -0.008(3) 0.015(4)
C12 0.029(4) 0.038(4) 0.043(4) -0.016(3) -0.004(3) 0.013(4)
C40 0.059(4) 0.053(5) 0.060(6) -0.041(5) -0.016(4) 0.005(3)
C45 0.052(5) 0.083(5) 0.062(5) -0.026(4) -0.026(5) 0.012(4)
N9 0.072(4) 0.081(5) 0.092(5) -0.005(4) 0.001(4) -0.009(4)
C39 0.071(4) 0.051(5) 0.045(4) -0.028(5) -0.011(3) -0.001(4)
C38 0.062(4) 0.042(4) 0.053(5) -0.025(4) -0.014(3) 0.001(3)
C27 0.090(5) 0.053(5) 0.047(4) -0.034(5) -0.002(4) -0.008(4)
C28 0.079(5) 0.040(4) 0.048(5) -0.020(4) -0.001(4) -0.008(3)
C25 0.070(5) 0.054(5) 0.062(6) -0.035(4) 0.007(4) -0.020(3)
C7 0.054(4) 0.075(5) 0.075(5) -0.059(4) -0.028(4) 0.021(4)
C24 0.067(4) 0.063(5) 0.046(4) -0.034(5) 0.007(3) -0.017(4)
C47 0.039(5) 0.062(4) 0.071(6) -0.024(4) -0.003(4) 0.003(3)
C44 0.041(5) 0.077(5) 0.059(5) -0.033(4) -0.012(4) 0.005(4)
C41 0.069(4) 0.035(4) 0.061(6) -0.022(4) -0.010(4) -0.004(3)
C26 0.054(4) 0.046(5) 0.064(5) -0.038(5) -0.014(4) 0.002(4)
C051 0.138(7) 0.079(5) 0.073(6) -0.053(4) -0.023(5) 0.009(4)
C31 0.039(6) 0.070(5) 0.127(8) -0.045(6) -0.005(5) -0.006(4)
C049 0.095(5) 0.057(5) 0.107(6) -0.049(5) -0.019(4) -0.007(4)
O2 0.086(5) 0.177(6) 0.155(6) -0.067(5) -0.030(5) 0.030(5)
C10 0.044(5) 0.038(4) 0.044(4) -0.020(3) -0.011(3) 0.006(3)
C30 0.059(5) 0.051(4) 0.099(6) -0.027(4) -0.012(5) 0.001(4)
C32 0.056(7) 0.096(7) 0.122(8) -0.054(7) -0.046(7) 0.028(6)
C67 0.141(8) 0.163(9) 0.114(8) -0.078(8) -0.031(6) 0.010(7)
C34 0.044(5) 0.113(6) 0.078(6) -0.035(6) -0.019(4) 0.030(4)
C052 0.032(5) 0.105(6) 0.145(7) -0.028(5) -0.013(5) -0.002(4)
C58 0.073(6) 0.109(6) 0.103(6) -0.045(5) -0.008(5) -0.007(5)
C65 0.179(10) 0.097(7) 0.147(8) -0.012(7) -0.018(7) -0.020(7)
C33 0.070(7) 0.140(8) 0.088(6) -0.030(6) -0.019(6) 0.031(6)
C050 0.093(7) 0.131(8) 0.222(11) -0.098(8) -0.021(7) 0.005(6)
C64 0.144(9) 0.047(6) 0.247(12) 0.009(7) -0.014(8) 0.008(6)
C62 0.094(6) 0.089(6) 0.103(6) -0.026(5) -0.022(5) 0.004(6)
C59 0.095(7) 0.150(9) 0.149(8) -0.057(7) -0.038(6) -0.014(6)
C60 0.101(7) 0.110(8) 0.253(13) -0.068(9) -0.046(8) -0.023(7)
C63 0.112(7) 0.108(8) 0.125(7) -0.045(6) 0.007(6) -0.031(6)
C66 0.102(7) 0.118(7) 0.160(9) -0.060(7) -0.063(7) 0.017(5)
N7 0.070(4) 0.088(5) 0.109(5) -0.064(4) -0.028(4) 0.028(4)
C55 0.130(8) 0.123(8) 0.166(10) -0.096(8) 0.005(7) -0.002(6)
C61 0.202(13) 0.135(10) 0.331(18) -0.090(12) -0.128(12) 0.018(9)
C57 0.236(13) 0.191(12) 0.244(13) -0.161(11) -0.089(11) 0.065(10)
C69 0.244(17) 0.271(17) 0.170(13) -0.017(13) -0.084(12) 0.005(13)
C56 0.206(12) 0.170(11) 0.195(11) -0.141(10) -0.015(9) 0.036(9)
C68 0.292(17) 0.295(17) 0.102(9) -0.083(12) -0.070(10) 0.189(14)
C54 0.125(8) 0.135(8) 0.144(9) -0.088(7) 0.047(6) -0.045(6)
N5 0.077(5) 0.080(4) 0.107(5) -0.057(4) -0.033(4) 0.033(4)
N8 0.095(5) 0.107(5) 0.113(5) -0.083(4) -0.039(4) 0.034(4)
N6 0.081(4) 0.101(5) 0.180(7) -0.109(5) -0.041(4) 0.029(4)

_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
Ni01 N4 2.036(4) . ?
Ni01 N2 2.041(4) . ?
Ni01 N1 2.061(4) . ?
Ni01 N3 2.062(4) . ?
Ni01 C53 1.970(7) . ?
C14 N3 1.373(6) . ?
C14 C13 1.428(7) . ?
C14 C15 1.408(7) . ?
C23 C5 1.501(7) . ?
C23 C28 1.375(7) . ?
C23 C24 1.367(7) . ?
C36 C13 1.426(9) . ?
C36 N8 1.149(8) . ?
C5 C4 1.411(7) . ?
C5 C6 1.385(7) . ?
C22 C3 1.429(9) . ?
C22 N6 1.144(8) . ?
N4 C16 1.381(6) . ?
N4 C19 1.372(6) . ?
O1 C26 1.371(6) . ?
O1 C049 1.431(7) . ?
N2 C6 1.375(6) . ?
N2 C0AA 1.365(6) . ?
O3 C40 1.375(6) . ?
O3 C051 1.437(7) . ?
N1 C4 1.365(6) . ?
N1 C1 1.385(6) . ?
N3 C11 1.374(6) . ?
C16 C15 1.373(7) . ?
C16 C17 1.438(7) . ?
O4 C46 1.377(7) . ?
O4 C052 1.422(8) . ?
C37 C15 1.494(7) . ?
C37 C42 1.385(7) . ?
C37 C38 1.376(7) . ?
C4 C3 1.428(7) . ?
N10 C58 1.490(8) . ?
N10 C62 1.539(8) . ?
N10 C66 1.505(9) . ?
N10 C54 1.507(10) . ?
C13 C12 1.365(7) . ?
C43 C20 1.499(7) . ?
C43 C48 1.370(7) . ?
C43 C44 1.385(7) . ?
C6 C7 1.435(7) . ?
C53 N9 1.136(6) . ?
C19 C20 1.383(7) . ?
C19 C18 1.445(7) . ?
C20 C1 1.410(7) . ?
C35 C12 1.432(9) . ?
C35 N7 1.152(7) . ?
C3 C2 1.366(7) . ?
C0AA C8 1.441(7) . ?
C0AA C10 1.391(7) . ?
C11 C12 1.436(7) . ?
C11 C10 1.408(7) . ?
C18 H18 0.930(6) . ?
C18 C17 1.337(7) . ?
C42 H42 0.930(5) . ?
C42 C41 1.375(7) . ?
C1 C2 1.435(7) . ?
C21 C2 1.437(9) . ?
C21 N5 1.144(8) . ?
C29 C10 1.506(8) . ?
C29 C30 1.366(8) . ?
C29 C34 1.367(8) . ?
C46 C45 1.373(8) . ?
C46 C47 1.369(8) . ?
C8 H8 0.927(6) . ?
C8 C7 1.319(7) . ?
C17 H17 0.934(6) . ?
C48 H48 0.928(6) . ?
C48 C47 1.397(8) . ?
C40 C39 1.362(7) . ?
C40 C41 1.385(7) . ?
C45 H45 0.934(6) . ?
C45 C44 1.382(8) . ?
C39 H39 0.930(5) . ?
C39 C38 1.383(7) . ?
C38 H38 0.933(5) . ?
C27 H27 0.931(6) . ?
C27 C28 1.368(8) . ?
C27 C26 1.378(8) . ?
C28 H28 0.929(5) . ?
C25 H25 0.935(6) . ?
C25 C24 1.380(8) . ?
C25 C26 1.365(7) . ?
C7 H7 0.930(6) . ?
C24 H24 0.930(5) . ?
C47 H47 0.926(6) . ?
C44 H44 0.929(6) . ?
C41 H41 0.927(5) . ?
C051 H05A 0.959(7) . ?
C051 H05B 0.956(6) . ?
C051 H05C 0.959(7) . ?
C31 H31 0.930(7) . ?
C31 C30 1.430(9) . ?
C31 C32 1.353(9) . ?
C049 H04A 0.960(7) . ?
C049 H04B 0.960(6) . ?
C049 H04C 0.966(7) . ?
O2 C32 1.439(8) . ?
O2 C050 1.341(10) . ?
C30 H30 0.931(7) . ?
C32 C33 1.321(10) . ?
C67 H67A 0.970(9) . ?
C67 H67B 0.979(9) . ?
C67 C66 1.455(11) . ?
C67 C68 1.507(15) . ?
C34 H34 0.928(7) . ?
C34 C33 1.366(9) . ?
C052 H05D 0.962(9) . ?
C052 H05E 0.954(7) . ?
C052 H05F 0.954(7) . ?
C58 H58A 0.971(7) . ?
C58 H58B 0.971(7) . ?
C58 C59 1.441(10) . ?
C65 H65A 0.978(11) . ?
C65 H65B 0.953(10) . ?
C65 H65C 0.954(10) . ?
C65 C64 1.433(12) . ?
C33 H33 0.926(8) . ?
C050 H05G 0.956(9) . ?
C050 H05H 0.964(10) . ?
C050 H05I 0.960(11) . ?
C64 H64A 0.966(12) . ?
C64 H64B 0.973(13) . ?
C64 C63 1.441(11) . ?
C62 H62A 0.971(7) . ?
C62 H62B 0.974(8) . ?
C62 C63 1.468(10) . ?
C59 H59A 0.979(10) . ?
C59 H59B 0.966(9) . ?
C59 C60 1.604(13) . ?
C60 H60A 0.975(12) . ?
C60 H60B 0.970(9) . ?
C60 C61 1.318(13) . ?
C63 H63A 0.967(9) . ?
C63 H63B 0.969(8) . ?
C66 H66A 0.973(8) . ?
C66 H66B 0.975(9) . ?
C55 H55A 0.977(9) . ?
C55 H55B 0.964(10) . ?
C55 C56 1.483(13) . ?
C55 C54 1.377(11) . ?
C61 H61A 0.974(16) . ?
C61 H61B 0.946(14) . ?
C61 H61C 0.945(12) . ?
C57 H57A 0.952(12) . ?
C57 H57B 0.956(13) . ?
C57 H57C 0.973(13) . ?
C57 C56 1.323(12) . ?
C69 H69A 0.969(17) . ?
C69 H69B 0.944(15) . ?
C69 H69C 0.962(16) . ?
C69 C68 1.316(17) . ?
C56 H56A 0.988(12) . ?
C56 H56B 0.959(12) . ?
C68 H68A 0.971(19) . ?
C68 H68B 0.971(14) . ?
C54 H54A 0.977(10) . ?
C54 H54B 0.963(8) . ?

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
N4 Ni01 N2 160.88(15) . . ?
N4 Ni01 N1 88.6(2) . . ?
N4 Ni01 N3 88.9(2) . . ?
N2 Ni01 N1 88.8(2) . . ?
N2 Ni01 N3 88.7(2) . . ?
N1 Ni01 N3 164.86(15) . . ?
C53 Ni01 N4 103.83(19) . . ?
C53 Ni01 N2 95.3(2) . . ?
C53 Ni01 N1 96.63(19) . . ?
C53 Ni01 N3 98.47(19) . . ?
N3 C14 C13 109.4(5) . . ?
N3 C14 C15 125.4(6) . . ?
C15 C14 C13 125.2(6) . . ?
C28 C23 C5 121.3(6) . . ?
C24 C23 C5 121.7(6) . . ?
C24 C23 C28 117.1(5) . . ?
N8 C36 C13 173.7(7) . . ?
C4 C5 C23 117.9(6) . . ?
C6 C5 C23 117.6(5) . . ?
C6 C5 C4 124.6(5) . . ?
N6 C22 C3 173.7(7) . . ?
C16 N4 Ni01 125.9(4) . . ?
C19 N4 Ni01 127.5(4) . . ?
C19 N4 C16 106.6(4) . . ?
C26 O1 C049 117.8(5) . . ?
C6 N2 Ni01 125.6(4) . . ?
C0AA N2 Ni01 127.1(4) . . ?
C0AA N2 C6 106.0(4) . . ?
C40 O3 C051 116.2(5) . . ?
C4 N1 Ni01 124.5(4) . . ?
C4 N1 C1 107.2(4) . . ?
C1 N1 Ni01 126.6(4) . . ?
C14 N3 Ni01 125.7(4) . . ?
C14 N3 C11 107.2(4) . . ?
C11 N3 Ni01 125.9(4) . . ?
N4 C16 C17 109.1(5) . . ?
C15 C16 N4 127.3(5) . . ?
C15 C16 C17 123.6(6) . . ?
C46 O4 C052 117.7(5) . . ?
C42 C37 C15 122.1(6) . . ?
C38 C37 C15 120.5(6) . . ?
C38 C37 C42 117.3(5) . . ?
C5 C4 C3 124.5(7) . . ?
N1 C4 C5 125.6(6) . . ?
N1 C4 C3 109.8(5) . . ?
C58 N10 C62 109.8(5) . . ?
C58 N10 C66 110.2(6) . . ?
C58 N10 C54 111.1(5) . . ?
C66 N10 C62 110.7(5) . . ?
C66 N10 C54 109.4(7) . . ?
C54 N10 C62 105.5(6) . . ?
C36 C13 C14 130.8(7) . . ?
C12 C13 C14 107.2(5) . . ?
C12 C13 C36 121.9(6) . . ?
C48 C43 C20 121.5(6) . . ?
C48 C43 C44 117.6(5) . . ?
C44 C43 C20 120.8(5) . . ?
C5 C6 C7 124.9(6) . . ?
N2 C6 C5 126.0(6) . . ?
N2 C6 C7 109.1(5) . . ?
N9 C53 Ni01 175.6(6) . . ?
N4 C19 C20 126.6(5) . . ?
N4 C19 C18 109.2(5) . . ?
C20 C19 C18 124.2(6) . . ?
C19 C20 C43 117.5(5) . . ?
C19 C20 C1 124.5(5) . . ?
C1 C20 C43 118.0(6) . . ?
N7 C35 C12 173.7(7) . . ?
C4 C3 C22 131.0(7) . . ?
C2 C3 C22 122.0(6) . . ?
C2 C3 C4 106.9(5) . . ?
N2 C0AA C8 109.6(5) . . ?
N2 C0AA C10 126.2(6) . . ?
C10 C0AA C8 123.9(6) . . ?
N3 C11 C12 109.0(5) . . ?
N3 C11 C10 125.4(6) . . ?
C10 C11 C12 125.6(7) . . ?
C19 C18 H18 126.5(8) . . ?
C17 C18 C19 107.4(5) . . ?
C17 C18 H18 126.1(7) . . ?
C14 C15 C37 118.3(6) . . ?
C16 C15 C14 124.3(5) . . ?
C16 C15 C37 117.3(5) . . ?
C37 C42 H42 119.2(7) . . ?
C41 C42 C37 121.5(5) . . ?
C41 C42 H42 119.3(7) . . ?
N1 C1 C20 124.9(6) . . ?
N1 C1 C2 108.5(5) . . ?
C20 C1 C2 126.6(7) . . ?
N5 C21 C2 173.1(7) . . ?
C30 C29 C10 120.9(6) . . ?
C30 C29 C34 118.3(6) . . ?
C34 C29 C10 120.8(6) . . ?
C45 C46 O4 115.4(7) . . ?
C47 C46 O4 125.0(7) . . ?
C47 C46 C45 119.6(6) . . ?
C0AA C8 H8 126.6(8) . . ?
C7 C8 C0AA 107.2(5) . . ?
C7 C8 H8 126.2(8) . . ?
C16 C17 H17 125.8(7) . . ?
C18 C17 C16 107.7(5) . . ?
C18 C17 H17 126.5(8) . . ?
C43 C48 H48 119.1(7) . . ?
C43 C48 C47 121.6(5) . . ?
C47 C48 H48 119.2(7) . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 C21 122.5(6) . . ?
C1 C2 C21 129.8(7) . . ?
C13 C12 C35 123.1(6) . . ?
C13 C12 C11 107.1(5) . . ?
C35 C12 C11 129.7(7) . . ?
O3 C40 C41 115.1(6) . . ?
C39 C40 O3 124.7(6) . . ?
C39 C40 C41 120.2(5) . . ?
C46 C45 H45 120.0(8) . . ?
C46 C45 C44 120.3(6) . . ?
C44 C45 H45 119.7(8) . . ?
C40 C39 H39 120.7(7) . . ?
C40 C39 C38 119.3(5) . . ?
C38 C39 H39 120.0(8) . . ?
C37 C38 C39 122.1(5) . . ?
C37 C38 H38 118.7(7) . . ?
C39 C38 H38 119.2(7) . . ?
C28 C27 H27 120.6(8) . . ?
C28 C27 C26 120.3(5) . . ?
C26 C27 H27 119.1(8) . . ?
C23 C28 H28 119.9(7) . . ?
C27 C28 C23 121.6(5) . . ?
C27 C28 H28 118.5(8) . . ?
C24 C25 H25 120.6(8) . . ?
C26 C25 H25 120.0(8) . . ?
C26 C25 C24 119.4(5) . . ?
C6 C7 H7 125.5(7) . . ?
C8 C7 C6 108.0(5) . . ?
C8 C7 H7 126.5(8) . . ?
C23 C24 C25 122.4(5) . . ?
C23 C24 H24 118.8(7) . . ?
C25 C24 H24 118.8(8) . . ?
C46 C47 C48 119.6(5) . . ?
C46 C47 H47 119.8(8) . . ?
C48 C47 H47 120.5(8) . . ?
C43 C44 H44 119.3(7) . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4(8) . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.2(8) . . ?
C40 C41 H41 120.2(8) . . ?
O1 C26 C27 115.1(6) . . ?
C25 C26 O1 125.7(6) . . ?
C25 C26 C27 119.2(6) . . ?
O3 C051 H05A 109.1(6) . . ?
O3 C051 H05B 109.3(6) . . ?
O3 C051 H05C 109.1(6) . . ?
H05A C051 H05B 109.8(7) . . ?
H05A C051 H05C 109.6(7) . . ?
H05B C051 H05C 110.0(7) . . ?
C30 C31 H31 121.5(10) . . ?
C32 C31 H31 121.4(10) . . ?
C32 C31 C30 117.1(6) . . ?
O1 C049 H04A 109.8(6) . . ?
O1 C049 H04B 110.1(6) . . ?
O1 C049 H04C 109.5(6) . . ?
H04A C049 H04B 109.5(6) . . ?
H04A C049 H04C 109.0(7) . . ?
H04B C049 H04C 108.9(6) . . ?
C050 O2 C32 118.2(8) . . ?
C0AA C10 C11 124.6(5) . . ?
C0AA C10 C29 116.7(6) . . ?
C11 C10 C29 118.5(6) . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.9(8) . . ?
C31 C30 H30 119.8(9) . . ?
C31 C32 O2 122.0(9) . . ?
C33 C32 C31 123.0(7) . . ?
C33 C32 O2 115.0(9) . . ?
H67A C67 H67B 106.6(9) . . ?
C66 C67 H67A 107.7(9) . . ?
C66 C67 H67B 107.3(9) . . ?
C66 C67 C68 116.3(9) . . ?
C68 C67 H67A 109.5(9) . . ?
C68 C67 H67B 109.0(11) . . ?
C29 C34 H34 119.8(8) . . ?
C33 C34 C29 121.5(6) . . ?
C33 C34 H34 118.7(9) . . ?
O4 C052 H05D 108.5(6) . . ?
O4 C052 H05E 109.0(7) . . ?
O4 C052 H05F 109.1(6) . . ?
H05D C052 H05E 109.9(7) . . ?
H05D C052 H05F 109.8(8) . . ?
H05E C052 H05F 110.4(7) . . ?
N10 C58 H58A 107.3(6) . . ?
N10 C58 H58B 107.4(7) . . ?
H58A C58 H58B 106.7(7) . . ?
C59 C58 N10 120.3(7) . . ?
C59 C58 H58A 107.5(8) . . ?
C59 C58 H58B 106.9(7) . . ?
H65A C65 H65B 108.5(9) . . ?
H65A C65 H65C 108.5(10) . . ?
H65B C65 H65C 110.7(10) . . ?
C64 C65 H65A 108.4(10) . . ?
C64 C65 H65B 110.4(11) . . ?
C64 C65 H65C 110.3(9) . . ?
C32 C33 C34 119.7(7) . . ?
C32 C33 H33 119.5(11) . . ?
C34 C33 H33 120.8(11) . . ?
O2 C050 H05G 109.7(9) . . ?
O2 C050 H05H 109.1(10) . . ?
O2 C050 H05I 109.5(8) . . ?
H05G C050 H05H 109.5(9) . . ?
H05G C050 H05I 109.8(11) . . ?
H05H C050 H05I 109.2(10) . . ?
C65 C64 H64A 108.5(10) . . ?
C65 C64 H64B 106.8(10) . . ?
C65 C64 C63 119.3(9) . . ?
H64A C64 H64B 107.1(10) . . ?
C63 C64 H64A 107.4(9) . . ?
C63 C64 H64B 107.1(9) . . ?
N10 C62 H62A 107.7(7) . . ?
N10 C62 H62B 107.6(6) . . ?
H62A C62 H62B 106.6(7) . . ?
C63 C62 N10 119.4(7) . . ?
C63 C62 H62A 107.7(7) . . ?
C63 C62 H62B 107.3(8) . . ?
C58 C59 H59A 109.2(8) . . ?
C58 C59 H59B 110.0(8) . . ?
C58 C59 C60 110.4(7) . . ?
H59A C59 H59B 107.8(9) . . ?
C60 C59 H59A 109.1(9) . . ?
C60 C59 H59B 110.3(9) . . ?
C59 C60 H60A 107.6(8) . . ?
C59 C60 H60B 108.1(10) . . ?
H60A C60 H60B 107.0(11) . . ?
C61 C60 C59 116.3(11) . . ?
C61 C60 H60A 107.9(12) . . ?
C61 C60 H60B 109.6(10) . . ?
C64 C63 C62 117.2(8) . . ?
C64 C63 H63A 107.5(9) . . ?
C64 C63 H63B 107.7(9) . . ?
C62 C63 H63A 108.4(8) . . ?
C62 C63 H63B 108.1(8) . . ?
H63A C63 H63B 107.5(8) . . ?
N10 C66 H66A 107.4(8) . . ?
N10 C66 H66B 107.3(8) . . ?
C67 C66 N10 119.0(8) . . ?
C67 C66 H66A 107.5(9) . . ?
C67 C66 H66B 108.5(9) . . ?
H66A C66 H66B 106.5(9) . . ?
H55A C55 H55B 107.2(10) . . ?
C56 C55 H55A 107.8(10) . . ?
C56 C55 H55B 107.4(9) . . ?
C54 C55 H55A 107.9(9) . . ?
C54 C55 H55B 108.1(10) . . ?
C54 C55 C56 118.0(10) . . ?
C60 C61 H61A 107.2(13) . . ?
C60 C61 H61B 109.2(14) . . ?
C60 C61 H61C 109.4(12) . . ?
H61A C61 H61B 109.4(12) . . ?
H61A C61 H61C 109.5(15) . . ?
H61B C61 H61C 112.0(14) . . ?
H57A C57 H57B 110.5(13) . . ?
H57A C57 H57C 109.0(13) . . ?
H57B C57 H57C 108.9(11) . . ?
C56 C57 H57A 109.3(11) . . ?
C56 C57 H57B 109.9(13) . . ?
C56 C57 H57C 109.2(13) . . ?
H69A C69 H69B 110.0(14) . . ?
H69A C69 H69C 108.6(19) . . ?
H69B C69 H69C 110.7(16) . . ?
C68 C69 H69A 108.5(17) . . ?
C68 C69 H69B 110(2) . . ?
C68 C69 H69C 109.0(14) . . ?
C55 C56 H56A 106.2(10) . . ?
C55 C56 H56B 107.3(10) . . ?
C57 C56 C55 121.5(12) . . ?
C57 C56 H56A 107.0(11) . . ?
C57 C56 H56B 107.7(12) . . ?
H56A C56 H56B 106.2(12) . . ?
C67 C68 H68A 107.2(11) . . ?
C67 C68 H68B 107.6(14) . . ?
C69 C68 C67 118.8(13) . . ?
C69 C68 H68A 107.5(18) . . ?
C69 C68 H68B 108.1(14) . . ?
H68A C68 H68B 107.1(12) . . ?
N10 C54 H54A 106.1(8) . . ?
N10 C54 H54B 106.8(8) . . ?
C55 C54 N10 122.4(9) . . ?
C55 C54 H54A 106.9(9) . . ?
C55 C54 H54B 107.2(9) . . ?
H54A C54 H54B 106.6(9) . . ?

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
Ni01 N4 C16 C15 -3.9(7) . . . . ?
Ni01 N4 C16 C17 177.6(3) . . . . ?
Ni01 N4 C19 C20 0.9(7) . . . . ?
Ni01 N4 C19 C18 -177.6(3) . . . . ?
Ni01 N2 C6 C5 -6.3(7) . . . . ?
Ni01 N2 C6 C7 170.4(3) . . . . ?
Ni01 N2 C0AA C8 -170.2(3) . . . . ?
Ni01 N2 C0AA C10 4.0(7) . . . . ?
Ni01 N1 C4 C5 16.9(7) . . . . ?
Ni01 N1 C4 C3 -165.1(3) . . . . ?
Ni01 N1 C1 C20 -13.9(7) . . . . ?
Ni01 N1 C1 C2 165.4(3) . . . . ?
Ni01 N3 C11 C12 167.7(3) . . . . ?
Ni01 N3 C11 C10 -13.2(7) . . . . ?
C14 N3 C11 C12 -0.4(5) . . . . ?
C14 N3 C11 C10 178.7(4) . . . . ?
C14 C13 C12 C35 -177.7(5) . . . . ?
C14 C13 C12 C11 1.8(5) . . . . ?
C23 C5 C4 N1 -176.3(5) . . . . ?
C23 C5 C4 C3 5.9(7) . . . . ?
C23 C5 C6 N2 170.4(5) . . . . ?
C23 C5 C6 C7 -5.7(8) . . . . ?
C36 C13 C12 C35 5.9(8) . . . . ?
C36 C13 C12 C11 -174.6(5) . . . . ?
C5 C23 C28 C27 178.4(6) . . . . ?
C5 C23 C24 C25 -178.5(6) . . . . ?
C5 C4 C3 C22 -3.1(9) . . . . ?
C5 C4 C3 C2 176.8(5) . . . . ?
C5 C6 C7 C8 175.2(5) . . . . ?
C22 C3 C2 C1 -179.0(5) . . . . ?
C22 C3 C2 C21 -2.9(8) . . . . ?
N4 C16 C15 C14 -4.5(8) . . . . ?
N4 C16 C15 C37 179.4(5) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
N4 C19 C20 C43 -177.8(5) . . . . ?
N4 C19 C20 C1 2.2(8) . . . . ?
N4 C19 C18 C17 0.2(6) . . . . ?
N2 C6 C7 C8 -1.5(6) . . . . ?
N2 C0AA C8 C7 1.8(6) . . . . ?
N2 C0AA C10 C11 4.9(8) . . . . ?
N2 C0AA C10 C29 -171.2(5) . . . . ?
O3 C40 C39 C38 -179.6(5) . . . . ?
O3 C40 C41 C42 179.4(5) . . . . ?
N1 C4 C3 C22 178.8(5) . . . . ?
N1 C4 C3 C2 -1.3(6) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
N1 C1 C2 C21 -176.3(5) . . . . ?
N3 C14 C13 C36 173.8(5) . . . . ?
N3 C14 C13 C12 -2.1(5) . . . . ?
N3 C14 C15 C16 -2.0(8) . . . . ?
N3 C14 C15 C37 174.1(5) . . . . ?
N3 C11 C12 C13 -0.9(5) . . . . ?
N3 C11 C12 C35 178.5(5) . . . . ?
N3 C11 C10 C0AA 0.1(8) . . . . ?
N3 C11 C10 C29 176.2(5) . . . . ?
C16 N4 C19 C20 178.1(5) . . . . ?
C16 N4 C19 C18 -0.4(5) . . . . ?
O4 C46 C45 C44 178.6(5) . . . . ?
O4 C46 C47 C48 -178.7(5) . . . . ?
C37 C42 C41 C40 1.3(8) . . . . ?
C4 C5 C6 N2 -9.7(8) . . . . ?
C4 C5 C6 C7 174.2(5) . . . . ?
C4 N1 C1 C20 -179.5(4) . . . . ?
C4 N1 C1 C2 -0.2(5) . . . . ?
C4 C3 C2 C1 1.1(5) . . . . ?
C4 C3 C2 C21 177.2(5) . . . . ?
N10 C58 C59 C60 -175.2(7) . . . . ?
N10 C62 C63 C64 165.8(8) . . . . ?
C13 C14 N3 Ni01 -166.6(3) . . . . ?
C13 C14 N3 C11 1.5(5) . . . . ?
C13 C14 C15 C16 -179.3(5) . . . . ?
C13 C14 C15 C37 -3.1(7) . . . . ?
C43 C20 C1 N1 -175.2(5) . . . . ?
C43 C20 C1 C2 5.6(7) . . . . ?
C43 C48 C47 C46 0.3(9) . . . . ?
C6 C5 C4 N1 3.8(8) . . . . ?
C6 C5 C4 C3 -173.9(5) . . . . ?
C6 N2 C0AA C8 -2.7(5) . . . . ?
C6 N2 C0AA C10 171.5(5) . . . . ?
C19 N4 C16 C15 178.9(5) . . . . ?
C19 N4 C16 C17 0.5(5) . . . . ?
C19 C20 C1 N1 4.7(8) . . . . ?
C19 C20 C1 C2 -174.5(5) . . . . ?
C19 C18 C17 C16 0.0(6) . . . . ?
C20 C43 C48 C47 176.7(5) . . . . ?
C20 C43 C44 C45 -176.9(6) . . . . ?
C20 C19 C18 C17 -178.3(5) . . . . ?
C20 C1 C2 C3 178.7(5) . . . . ?
C20 C1 C2 C21 3.0(8) . . . . ?
C0AA N2 C6 C5 -174.1(5) . . . . ?
C0AA N2 C6 C7 2.6(5) . . . . ?
C0AA C8 C7 C6 -0.2(6) . . . . ?
C18 C19 C20 C43 0.5(7) . . . . ?
C18 C19 C20 C1 -179.5(5) . . . . ?
C15 C14 N3 Ni01 15.8(6) . . . . ?
C15 C14 N3 C11 -176.1(4) . . . . ?
C15 C14 C13 C36 -8.5(9) . . . . ?
C15 C14 C13 C12 175.5(5) . . . . ?
C15 C16 C17 C18 -178.8(5) . . . . ?
C15 C37 C42 C41 -178.8(5) . . . . ?
C15 C37 C38 C39 178.7(5) . . . . ?
C42 C37 C15 C14 -79.1(6) . . . . ?
C42 C37 C15 C16 97.3(6) . . . . ?
C42 C37 C38 C39 1.3(8) . . . . ?
C1 N1 C4 C5 -177.1(5) . . . . ?
C1 N1 C4 C3 0.9(5) . . . . ?
C29 C34 C33 C32 -1.3(12) . . . . ?
C46 C45 C44 C43 0.1(9) . . . . ?
C8 C0AA C10 C11 178.3(5) . . . . ?
C8 C0AA C10 C29 2.2(8) . . . . ?
C17 C16 C15 C14 173.8(5) . . . . ?
C17 C16 C15 C37 -2.4(7) . . . . ?
C48 C43 C20 C19 -105.1(6) . . . . ?
C48 C43 C20 C1 74.8(6) . . . . ?
C48 C43 C44 C45 0.8(8) . . . . ?
C12 C11 C10 C0AA 179.1(5) . . . . ?
C12 C11 C10 C29 -4.8(7) . . . . ?
C40 C39 C38 C37 -1.1(8) . . . . ?
C45 C46 C47 C48 0.7(9) . . . . ?
C39 C40 C41 C42 -1.0(8) . . . . ?
C38 C37 C15 C14 103.6(6) . . . . ?
C38 C37 C15 C16 -80.0(6) . . . . ?
C38 C37 C42 C41 -1.4(8) . . . . ?
C28 C23 C5 C4 -99.9(6) . . . . ?
C28 C23 C5 C6 80.0(6) . . . . ?
C28 C23 C24 C25 1.1(8) . . . . ?
C28 C27 C26 O1 -180.0(5) . . . . ?
C28 C27 C26 C25 0.3(9) . . . . ?
C24 C23 C5 C4 79.7(6) . . . . ?
C24 C23 C5 C6 -100.4(6) . . . . ?
C24 C23 C28 C27 -1.3(8) . . . . ?
C24 C25 C26 O1 179.9(5) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C47 C46 C45 C44 -0.9(9) . . . . ?
C44 C43 C20 C19 72.5(6) . . . . ?
C44 C43 C20 C1 -107.5(6) . . . . ?
C44 C43 C48 C47 -1.0(8) . . . . ?
C41 C40 C39 C38 0.9(8) . . . . ?
C26 C27 C28 C23 0.6(9) . . . . ?
C26 C25 C24 C23 -0.3(9) . . . . ?
C051 O3 C40 C39 -5.1(8) . . . . ?
C051 O3 C40 C41 174.5(5) . . . . ?
C31 C32 C33 C34 3.5(13) . . . . ?
C049 O1 C26 C27 173.1(5) . . . . ?
C049 O1 C26 C25 -7.3(8) . . . . ?
O2 C32 C33 C34 -177.4(7) . . . . ?
C10 C0AA C8 C7 -172.6(5) . . . . ?
C10 C11 C12 C13 180.0(5) . . . . ?
C10 C11 C12 C35 -0.6(8) . . . . ?
C10 C29 C30 C31 -176.1(6) . . . . ?
C10 C29 C34 C33 176.3(7) . . . . ?
C30 C29 C10 C0AA 95.7(6) . . . . ?
C30 C29 C10 C11 -80.7(7) . . . . ?
C30 C29 C34 C33 -1.1(10) . . . . ?
C30 C31 C32 O2 177.8(6) . . . . ?
C30 C31 C32 C33 -3.2(12) . . . . ?
C32 C31 C30 C29 0.7(10) . . . . ?
C34 C29 C10 C0AA -81.6(7) . . . . ?
C34 C29 C10 C11 101.9(7) . . . . ?
C34 C29 C30 C31 1.3(9) . . . . ?
C052 O4 C46 C45 -172.2(6) . . . . ?
C052 O4 C46 C47 7.2(9) . . . . ?
C58 N10 C62 C63 169.0(7) . . . . ?
C58 N10 C66 C67 -62.9(9) . . . . ?
C58 N10 C54 C55 -55.9(10) . . . . ?
C58 C59 C60 C61 -74.0(13) . . . . ?
C65 C64 C63 C62 -173.3(10) . . . . ?
C050 O2 C32 C31 -3.1(11) . . . . ?
C050 O2 C32 C33 177.7(8) . . . . ?
C62 N10 C58 C59 58.3(9) . . . . ?
C62 N10 C66 C67 58.8(9) . . . . ?
C62 N10 C54 C55 -174.8(8) . . . . ?
C66 N10 C58 C59 -179.4(8) . . . . ?
C66 N10 C62 C63 47.0(9) . . . . ?
C66 N10 C54 C55 66.0(10) . . . . ?
C66 C67 C68 C69 -164.1(15) . . . . ?
C56 C55 C54 N10 176.0(8) . . . . ?
C68 C67 C66 N10 111.1(11) . . . . ?
C54 N10 C58 C59 -58.0(9) . . . . ?
C54 N10 C62 C63 -71.2(8) . . . . ?
C54 N10 C66 C67 174.7(8) . . . . ?
C54 C55 C56 C57 -177.3(11) . . . . ?


_vrf_REFNR01_I                   
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
 	    centrosymmetric structure
            sine(theta)/lambda                0.4362
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   5.5878
RESPONSE: The compound was difficult to crystallise. The best available 
crystal was taken for data collection. Though the crystal diffracted upto 18 
degree, the data showed completeness 100%.
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: In this particular structure determination, the crystals did not 
diffract out that far. Inclusion of the very weak data beyond 18.06 Deg did not
enhance the structure refinement. However the structure was solved without any 
ambiguity since the data showed completeness 100%.

;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      18.06 Degree
RESPONSE: In this particular structure determination, the crystals did not 
diffract out that far. Inclusion of the very weak data beyond 18.06 Deg did not
enhance the structure refinement. However the structure was solved without any 
ambiguity since the data showed completeness 100%.

;
_vrf_PLAT088_I                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.62 Note  
RESPONSE: The compound was difficult to crystallise. The best crystal that 
diffracted gave this ratio.
;
_shelx_res_file                  
;
ups2164ms_rk.res created by SHELXL-2014/7

TITL UPS2164MS_RK_OMECN4_HEX_0M OLEX2: imported from CIF
CELL 0.71073 14.154 15.514 16.154 61.669 78.484 86.358
ZERR 2 0.005 0.005 0.005 0.005 0.005 0.005
LATT 1
SFAC C H N Ni O
DISP C 0.003 0.002
DISP H 0 0
DISP N 0.006 0.003
DISP Ni 0.339 1.112
DISP O 0.011 0.006
UNIT 138 136 20 2 8
 
L.S. 10
PLAN  20
SIZE 0.3 0.2 0.2
TEMP 20(2)
MORE -1
BOND $H
CONF
fmap 2 53
acta 50
OMIT 1 0 0
OMIT 0 1 0
OMIT 1 1 1
OMIT 0 0 1
OMIT 0 1 1
OMIT 1 11 6
OMIT 7 -3 5
OMIT -9 5 2
OMIT 8 -2 5
OMIT -6 7 3
OMIT 0 3 0
OMIT 1 7 5

WGHT    0.052200    4.290000
FVAR       0.07180
NI01  4    0.453712    0.486209    0.223170    11.00000    0.03794    0.03997 =
         0.04519   -0.02456   -0.01032    0.00412
C14   1    0.393226    0.654080    0.270448    11.00000    0.04081    0.02986 =
         0.03670   -0.01802   -0.00271    0.00870
C23   1    0.429950    0.269278    0.084675    11.00000    0.03799    0.04699 =
         0.04639   -0.02700   -0.00104   -0.00374
C36   1    0.291851    0.774521    0.318261    11.00000    0.05449    0.05941 =
         0.06207   -0.03317   -0.02285    0.01178
C5    1    0.445841    0.345064    0.113773    11.00000    0.03312    0.04481 =
         0.04655   -0.02805   -0.00812    0.00253
C22   1    0.607877    0.188580    0.139797    11.00000    0.04187    0.06866 =
         0.08881   -0.05006   -0.01575    0.01195
N4    3    0.558083    0.521207    0.273658    11.00000    0.03711    0.03721 =
         0.04483   -0.02497   -0.00701    0.00171
O1    5    0.395540    0.063819   -0.003578    11.00000    0.08894    0.05821 =
         0.07746   -0.04666   -0.01606   -0.00506
N2    3    0.374545    0.485900    0.130673    11.00000    0.03854    0.04414 =
         0.04734   -0.02931   -0.01402    0.01034
O3    5    0.516056    0.896798    0.466986    11.00000    0.10207    0.06653 =
         0.07123   -0.05137   -0.01162   -0.00423
N1    3    0.549113    0.395625    0.190764    11.00000    0.03878    0.03790 =
         0.04915   -0.03086   -0.01201    0.00448
N3    3    0.378545    0.604935    0.222084    11.00000    0.03311    0.03742 =
         0.04548   -0.02558   -0.01231    0.00489
C16   1    0.550730    0.588129    0.308022    11.00000    0.03861    0.03596 =
         0.04586   -0.02331   -0.01402    0.00185
O4    5    1.050401    0.280294    0.354832    11.00000    0.04623    0.10115 =
         0.10483   -0.02522   -0.03160    0.01743
C37   1    0.483692    0.713489    0.352092    11.00000    0.04860    0.04026 =
         0.04214   -0.02557   -0.01212    0.00605
C4    1    0.526724    0.336590    0.155643    11.00000    0.03499    0.03409 =
         0.04482   -0.01948    0.00145    0.00710
N10   3    0.127702    0.140733    0.640710    11.00000    0.04997    0.06904 =
         0.07428   -0.02959    0.00011    0.00097
C13   1    0.314307    0.716058    0.270873    11.00000    0.05005    0.04114 =
         0.03914   -0.02428   -0.01012    0.00311
C43   1    0.781271    0.371941    0.283866    11.00000    0.04519    0.04609 =
         0.04458   -0.02641   -0.01131    0.00351
C6    1    0.379990    0.418607    0.097417    11.00000    0.03903    0.05019 =
         0.05056   -0.03294   -0.01482    0.01026
C53   1    0.375214    0.381829    0.338997    11.00000    0.04492    0.05176 =
         0.05624   -0.02222   -0.01108    0.00585
C19   1    0.646674    0.480628    0.284731    11.00000    0.03347    0.04323 =
         0.04993   -0.02919   -0.00797    0.00579
C20   1    0.683717    0.407955    0.262386    11.00000    0.03253    0.04329 =
         0.03811   -0.01886   -0.01033    0.00329
C35   1    0.167690    0.761023    0.201517    11.00000    0.05555    0.05876 =
         0.05363   -0.03494   -0.00836    0.00351
C3    1    0.599447    0.266238    0.164468    11.00000    0.04536    0.04585 =
         0.04574   -0.03126   -0.00673    0.00125
C0AA  1    0.293997    0.537479    0.105881    11.00000    0.04019    0.04853 =
         0.04409   -0.02802   -0.01245    0.00768
C11   1    0.293628    0.636134    0.189753    11.00000    0.04132    0.03587 =
         0.03677   -0.01950    0.00069    0.00169
C18   1    0.696269    0.524106    0.326606    11.00000    0.04698    0.06371 =
         0.06275   -0.03991   -0.02298    0.00493
H18   2   10.757400   10.509500   10.341500    11.00000   10.06000
C15   1    0.475065    0.647498    0.310085    11.00000    0.04347    0.03585 =
         0.04028   -0.02208   -0.01045    0.00670
C42   1    0.514135    0.810853    0.295701    11.00000    0.06709    0.04278 =
         0.04396   -0.02412   -0.00726   -0.00132
H42   2   10.528501   10.836599   10.229400    11.00000   10.05800
C1    1    0.636054    0.365681    0.220872    11.00000    0.03458    0.03694 =
         0.03852   -0.01823   -0.00268    0.00576
C21   1    0.750075    0.225382    0.226925    11.00000    0.05892    0.05321 =
         0.06039   -0.03664   -0.00877    0.00094
C29   1    0.156319    0.641935    0.110696    11.00000    0.04788    0.04392 =
         0.05814   -0.02717   -0.01635    0.01175
C46   1    0.963881    0.312179    0.325800    11.00000    0.04364    0.06770 =
         0.08015   -0.02919   -0.02095    0.01009
C8    1    0.250543    0.504486    0.051948    11.00000    0.04844    0.07581 =
         0.06985   -0.05068   -0.02987    0.02307
H8    2   10.196200   10.528901   10.025400    11.00000   10.06700
C17   1    0.637922    0.589167    0.340530    11.00000    0.05524    0.05039 =
         0.06598   -0.03987   -0.01451    0.00453
H17   2   10.651101   10.628701   10.366301    11.00000   10.06100
C48   1    0.861616    0.398068    0.212560    11.00000    0.04933    0.05703 =
         0.05534   -0.02412   -0.01505    0.00839
H48   2   10.854900   10.436299   10.149301    11.00000   10.06200
C2    1    0.667568    0.284872    0.203662    11.00000    0.03729    0.03949 =
         0.04683   -0.02292   -0.00805    0.01527
C12   1    0.253583    0.706693    0.219506    11.00000    0.02903    0.03843 =
         0.04346   -0.01620   -0.00435    0.01292
C40   1    0.503786    0.831799    0.434249    11.00000    0.05927    0.05338 =
         0.05982   -0.04136   -0.01639    0.00469
C45   1    0.884014    0.284016    0.398154    11.00000    0.05204    0.08331 =
         0.06165   -0.02567   -0.02599    0.01170
H45   2   10.890600   10.244599   10.461700    11.00000   10.07900
N9    3    0.330069    0.318431    0.402594    11.00000    0.07152    0.08089 =
         0.09175   -0.00510    0.00068   -0.00934
C39   1    0.474104    0.736119    0.491463    11.00000    0.07060    0.05117 =
         0.04490   -0.02768   -0.01052   -0.00150
H39   2   10.460400   10.709800   10.557800    11.00000   10.06200
C38   1    0.465095    0.677733    0.449913    11.00000    0.06223    0.04224 =
         0.05347   -0.02511   -0.01422    0.00071
H38   2   10.446099   10.611901   10.489200    11.00000   10.05900
C27   1    0.444380    0.218289   -0.035715    11.00000    0.09043    0.05278 =
         0.04740   -0.03373   -0.00177   -0.00776
H27   2   10.463100   10.231800    9.900599    11.00000   10.07000
C28   1    0.456475    0.287785   -0.009042    11.00000    0.07899    0.03978 =
         0.04769   -0.01962   -0.00056   -0.00768
H28   2   10.483100   10.348801    9.943999    11.00000   10.06700
C25   1    0.375868    0.107676    0.124809    11.00000    0.06954    0.05417 =
         0.06176   -0.03459    0.00662   -0.01992
H25   2   10.348301   10.046200   10.171101    11.00000   10.07200
C7    1    0.302615    0.432755    0.047285    11.00000    0.05359    0.07454 =
         0.07540   -0.05892   -0.02789    0.02052
H7    2   10.291600   10.397100   10.017100    11.00000   10.06600
C24   1    0.389075    0.178933    0.149942    11.00000    0.06724    0.06310 =
         0.04640   -0.03358    0.00687   -0.01732
H24   2   10.369400   10.165001   10.213600    11.00000   10.06700
C47   1    0.953360    0.368739    0.232739    11.00000    0.03933    0.06237 =
         0.07068   -0.02421   -0.00287    0.00326
H47   2   11.006900   10.387000   10.183701    11.00000   10.07200
C44   1    0.793671    0.313705    0.377362    11.00000    0.04113    0.07665 =
         0.05899   -0.03281   -0.01177    0.00471
H44   2   10.740300   10.294600   10.427000    11.00000   10.06900
C41   1    0.523398    0.870277    0.335489    11.00000    0.06916    0.03538 =
         0.06072   -0.02171   -0.01011   -0.00441
H41   2   10.543000   10.935499   10.296499    11.00000   10.06400
C26   1    0.404007    0.127327    0.031519    11.00000    0.05386    0.04645 =
         0.06390   -0.03780   -0.01402    0.00196
C051  1    0.487820    0.861303    0.568616    11.00000    0.13770    0.07895 =
         0.07319   -0.05306   -0.02350    0.00884
H05A  2   10.422300   10.836399   10.589100    11.00000   10.13000
H05B  2   10.493200   10.913900   10.582700    11.00000   10.13000
H05C  2   10.529201   10.809800   10.600801    11.00000   10.13000
C31   1   -0.018575    0.631684    0.149739    11.00000    0.03905    0.07044 =
         0.12671   -0.04471   -0.00491   -0.00571
H31   2    9.924100   10.604700   10.193400    11.00000   10.09600
C049  1    0.364428   -0.035230    0.063868    11.00000    0.09485    0.05726 =
         0.10733   -0.04911   -0.01878   -0.00690
H04A  2   10.406799    9.936499   10.109000    11.00000   10.11900
H04B  2   10.364400    9.926900   10.031100    11.00000   10.11900
H04C  2   10.299800    9.963700   10.098001    11.00000   10.11900
O2    5   -0.106274    0.738211    0.023806    11.00000    0.08572    0.17653 =
         0.15471   -0.06713   -0.03029    0.03015
C10   1    0.253264    0.605013    0.135028    11.00000    0.04372    0.03818 =
         0.04363   -0.02045   -0.01137    0.00577
C30   1    0.073157    0.600044    0.175718    11.00000    0.05926    0.05114 =
         0.09876   -0.02676   -0.01151    0.00102
H30   2   10.076200   10.551301   10.237499    11.00000   10.08700
C32   1   -0.018384    0.702970    0.059016    11.00000    0.05635    0.09620 =
         0.12188   -0.05360   -0.04565    0.02830
C67   1    0.183225    0.136828    0.783186    11.00000    0.14098    0.16315 =
         0.11367   -0.07765   -0.03095    0.00956
H67A  2   10.119801   10.164101   10.785999    11.00000   10.15300
H67B  2   10.228901   10.185400   10.776899    11.00000   10.15300
C34   1    0.149101    0.715607    0.021653    11.00000    0.04352    0.11324 =
         0.07824   -0.03499   -0.01950    0.02957
H34   2   10.204599   10.746499    9.976999    11.00000   10.09600
C052  1    1.136465    0.317332    0.284450    11.00000    0.03181    0.10510 =
         0.14463   -0.02816   -0.01252   -0.00220
H05D  2   11.139900   10.290200   10.241400    11.00000   10.15600
H05E  2   11.190600   10.298201   10.315500    11.00000   10.15600
H05F  2   11.134800   10.387000   10.249900    11.00000   10.15600
C58   1    0.050744    0.062719    0.700193    11.00000    0.07274    0.10859 =
         0.10296   -0.04451   -0.00815   -0.00700
H58A  2   10.081400   10.000100   10.719200    11.00000   10.11500
H58B  2   10.026500   10.067400   10.758500    11.00000   10.11500
C65   1    0.167514    0.509977    0.466246    11.00000    0.17918    0.09734 =
         0.14656   -0.01155   -0.01771   -0.01994
H65A  2   10.149900   10.552700   10.495600    11.00000   10.23700
H65B  2   10.158701   10.544200   10.401500    11.00000   10.23700
H65C  2   10.233300   10.493500   10.468901    11.00000   10.23700
C33   1    0.061539    0.746276   -0.003266    11.00000    0.07030    0.13982 =
         0.08763   -0.03033   -0.01881    0.03101
H33   2   10.057500   10.797600    9.936899    11.00000   10.12800
C050  1   -0.190080    0.695187    0.082151    11.00000    0.09329    0.13129 =
         0.22168   -0.09766   -0.02058    0.00469
H05G  2    9.807400   10.628101   10.096100    11.00000   10.21600
H05H  2    9.757400   10.728801   10.051001    11.00000   10.21600
H05I  2    9.804399   10.699000   10.140500    11.00000   10.21600
C64   1    0.106041    0.423402    0.519182    11.00000    0.14387    0.04743 =
         0.24727    0.00945   -0.01415    0.00757
H64A  2   10.058901   10.431100   10.567201    11.00000   10.21100
H64B  2   10.071100   10.420300   10.474499    11.00000   10.21100
C62   1    0.083918    0.242223    0.610445    11.00000    0.09393    0.08928 =
         0.10348   -0.02618   -0.02234    0.00434
H62A  2   10.042200   10.251400   10.566100    11.00000   10.12000
H62B  2   10.042399   10.240600   10.667101    11.00000   10.12000
C59   1   -0.032019    0.059101    0.662289    11.00000    0.09519    0.14992 =
         0.14949   -0.05699   -0.03812   -0.01444
H59A  2    9.988999   10.045400   10.608301    11.00000   10.15300
H59B  2    9.937900   10.121801   10.638700    11.00000   10.15300
C60   1   -0.107833   -0.025544    0.743159    11.00000    0.10126    0.11009 =
         0.25316   -0.06829   -0.04642   -0.02263
H60A  2    9.883801    9.980800   10.801400    11.00000   10.18600
H60B  2    9.830400    9.986799   10.723001    11.00000   10.18600
C63   1    0.148257    0.329557    0.566405    11.00000    0.11152    0.10801 =
         0.12546   -0.04548    0.00698   -0.03091
H63A  2   10.177500   10.329801   10.615500    11.00000   10.14200
H63B  2   10.199500   10.324000   10.519700    11.00000   10.14200
C66   1    0.206341    0.128233    0.695561    11.00000    0.10242    0.11766 =
         0.15970   -0.05950   -0.06330    0.01695
H66A  2   10.232300   10.063801   10.711801    11.00000   10.14300
H66B  2   10.258201   10.175800   10.651701    11.00000   10.14300
N7    3    0.100854    0.808711    0.191702    11.00000    0.06966    0.08779 =
         0.10877   -0.06412   -0.02759    0.02761
C55   1    0.209620    0.055524    0.547006    11.00000    0.12997    0.12294 =
         0.16569   -0.09598    0.00501   -0.00177
H55A  2   10.161501   10.001801   10.584599    11.00000   10.15500
H55B  2   10.263700   10.038900   10.579200    11.00000   10.15500
C61   1   -0.084119   -0.116301    0.764782    11.00000    0.20195    0.13465 =
         0.33089   -0.09021   -0.12801    0.01768
H61A  2    9.927000    9.879000   10.705600    11.00000   10.32200
H61B  2    9.864100    9.840400   10.808701    11.00000   10.32200
H61C  2    9.973200    9.870000   10.789700    11.00000   10.32200
C57   1    0.278682   -0.018875    0.445362    11.00000    0.23630    0.19134 =
         0.24365   -0.16130   -0.08934    0.06499
H57A  2   10.330800    9.957900   10.478800    11.00000   10.28800
H57B  2   10.299800    9.997700   10.379399    11.00000   10.28800
H57C  2   10.228301    9.929800   10.474099    11.00000   10.28800
C69   1    0.144051    0.041461    0.956871    11.00000    0.24360    0.27098 =
         0.16957   -0.01680   -0.08398    0.00528
H69A  2   10.183400   10.080700   10.969999    11.00000   10.37500
H69B  2   10.138201    9.976199   11.006800    11.00000   10.37500
H69C  2   10.081700   10.069700   10.950700    11.00000   10.37500
C56   1    0.243676    0.058962    0.452500    11.00000    0.20604    0.16996 =
         0.19541   -0.14087   -0.01497    0.03578
H56A  2   10.188301   10.079200   10.419399    11.00000   10.19900
H56B  2   10.291500   10.111301   10.416300    11.00000   10.19900
C68   1    0.185611    0.043886    0.875250    11.00000    0.29161    0.29505 =
         0.10225   -0.08275   -0.07012    0.18945
H68A  2   10.155500    9.992000   10.871000    11.00000   10.28700
H68B  2   10.252800   10.028001   10.877900    11.00000   10.28700
C54   1    0.170307    0.138352    0.548604    11.00000    0.12484    0.13526 =
         0.14417   -0.08797    0.04697   -0.04461
H54A  2   10.119000   10.157001   10.511400    11.00000   10.15600
H54B  2   10.219399   10.190001   10.514000    11.00000   10.15600
N5    3    0.812073    0.172370    0.242317    11.00000    0.07739    0.08008 =
         0.10721   -0.05659   -0.03264    0.03330
N8    3    0.265199    0.821462    0.355348    11.00000    0.09491    0.10660 =
         0.11276   -0.08301   -0.03929    0.03446
N6    3    0.622297    0.124301    0.123407    11.00000    0.08062    0.10075 =
         0.18019   -0.10894   -0.04128    0.02908
HKLF 4
 
REM  UPS2164MS_RK_OMECN4_HEX_0M OLEX2: imported from CIF
REM R1 =  0.0437 for    3433 Fo > 4sig(Fo)  and  0.0578 for all    4230 data
REM    757 parameters refined using      0 restraints
 
END  
     
WGHT      0.0522      4.2900 

REM Highest difference peak  0.388,  deepest hole -0.208,  1-sigma level  0.039
Q1    1   0.2170  0.0763  0.6183  11.00000  0.05    0.39
Q2    1   0.1146  0.0956  0.7521  11.00000  0.05    0.33
Q3    1  -0.1237  0.6617  0.1356  11.00000  0.05    0.33
Q4    1   0.1688  0.0362  0.8008  11.00000  0.05    0.30
Q5    1  -0.1234 -0.0789  0.8457  11.00000  0.05    0.25
Q6    1   0.1202  0.4590  0.4141  11.00000  0.05    0.23
Q7    1   0.3002  0.0037  0.5174  11.00000  0.05    0.20
Q8    1  -0.0264  0.5817  0.2422  11.00000  0.05    0.20
Q9    1   0.1022  0.3426  0.4991  11.00000  0.05    0.20
Q10   1   0.1674 -0.0406  0.9405  11.00000  0.05    0.19
Q11   1   0.1656  0.2391  0.5778  11.00000  0.05    0.19
Q12   1   0.0069 -0.0257  0.7197  11.00000  0.05    0.18
Q13   1   0.1646 -0.0167  0.4837  11.00000  0.05    0.17
Q14   1   0.0258  0.1548  0.6172  11.00000  0.05    0.16
Q15   1   0.1352  0.0466  0.9832  11.00000  0.05    0.16
Q16   1  -0.1253  0.8157 -0.0806  11.00000  0.05    0.16
Q17   1  -0.1737  0.7494 -0.0401  11.00000  0.05    0.15
Q18   1   0.2149  0.1160  0.8752  11.00000  0.05    0.15
Q19   1   0.0868  0.5034  0.6423  11.00000  0.05    0.14
Q20   1  -0.0602 -0.0459  0.6641  11.00000  0.05    0.14

REM The information below was added by Olex2.
REM
REM R1 = 0.0437 for 3433 Fo > 4sig(Fo) and 0.0578 for all 25126 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.39, deepest hole -0.21
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0578
REM R1_gt = 0.0437
REM wR_ref = 0.1163
REM GOOF = 1.043
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 25126
REM Reflections_gt = 3433
REM Parameters = n/a
REM Hole = -0.21
REM Peak = 0.39
REM Flack = n/a


_shelx_SHELXL_version_number      '2014/7'
_iucr_refine_instructions_details
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/n-hexane'
####################################################################### 
# 
# 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_ups2165ms_rk_cn_tpp_ni_0m_sqd
_audit_block_doi                 10.5517/cc140ywz
_database_code_depnum_ccdc_archive 'CCDC 1043611'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            'Ni-tetracyanoTPP bis(pyridine) complex'
_chemical_name_systematic        
'2,3,12,13-Tetracyano-meso-tetraphenylporphyrinato Ni(II) bis(pyridine)'
_chemical_formula_moiety         'C58 H34 N10 Ni'
_chemical_formula_sum            'C58 H34 N10 Ni'
_chemical_formula_weight         929.66
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.340(5)
_cell_length_b                   11.856(5)
_cell_length_c                   13.471(5)
_cell_angle_alpha                87.223(5)
_cell_angle_beta                 70.308(5)
_cell_angle_gamma                68.356(5)
_cell_volume                     1300.5(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
 North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6639
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.860
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4560
_reflns_number_total             6639
_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_data_collection      'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.09) H7(0.048) H26(0.073) H24(0.054) H14(0.067) H18(0.057)
 H23(0.071) H21(0.071) H8(0.052) H20(0.057) H17(0.079) H25(0.058) H29(0.066)
 H28(0.082) H22(0.071) H27(0.073) H16(0.093)
 Fixed X: Ni01(0) H15(-0.4099) H7(-0.374099) H26(0.343101) H24(-0.131399) H14(-
 0.2409) H18(-0.618) H23(-0.1454) H21(0.0811) H8(-0.2322) H20(0.0985) H17(-
 0.786099) H25(0.159901) H29(0.258101) H28(0.4452) H22(-0.0419) H27(0.4934)
 H16(-0.679899)
 Fixed Y: Ni01(0) H15(0.3729) H7(0.0107) H26(0.188001) H24(0.3491)
 H14(0.275499) H18(0.2185) H23(0.523301) H21(0.6144) H8(-0.2066) H20(0.4401)
 H17(0.320701) H25(0.175) H29(-0.1632) H28(-0.1607) H22(0.655101) H27(0.0174)
 H16(0.3961)
 Fixed Z: Ni01(0) H15(0.5348) H7(0.3823) H26(0.115601) H24(-0.2722)
 H14(0.368401) H18(0.331301) H23(-0.361199) H21(-0.1944) H8(0.325201) H20(-
 0.106099) H17(0.4984) H25(0.0437) H29(0.101301) H28(0.1742) H22(-0.321099)
 H27(0.1796) H16(0.5972)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Ni01 Ni 0.0000 0.0000 0.0000 0.02946(12) Uani 1 2 d S T P . .
C12 C -0.4560(3) 0.45486(18) 0.21752(15) 0.0395(4) Uani 1 1 d . . . . .
N1 N -0.13034(18) 0.18443(13) 0.04511(11) 0.0306(3) Uani 1 1 d . . . . .
C15 C -0.4528(4) 0.3430(2) 0.49315(19) 0.0767(8) Uani 1 1 d . . . . .
H15 H -0.4099 0.3729 0.5348 0.090 Uiso 1 1 d . . . . .
N2 N -0.12420(18) -0.04074(13) 0.14335(10) 0.0312(3) Uani 1 1 d . . . . .
C3AA C -0.2983(2) 0.16794(16) 0.22795(13) 0.0322(4) Uani 1 1 d . . . . .
N5 N 0.18937(19) 0.00469(14) 0.06475(11) 0.0380(4) Uani 1 1 d . . . . .
C0AA C -0.1247(2) 0.27766(15) -0.01889(13) 0.0305(4) Uani 1 1 d . . . . .
C10 C -0.0110(2) 0.26519(16) -0.12183(13) 0.0320(4) Uani 1 1 d . . . . .
C19 C -0.0170(2) 0.37731(16) -0.17923(14) 0.0348(4) Uani 1 1 d . . . . .
C13 C -0.4126(2) 0.23731(16) 0.33265(13) 0.0378(4) Uani 1 1 d . . . . .
C2AA C -0.3283(2) 0.36353(16) 0.13736(14) 0.0333(4) Uani 1 1 d . . . . .
C11 C -0.3066(3) 0.50945(18) 0.00216(15) 0.0441(5) Uani 1 1 d . . . . .
C7 C -0.2976(3) -0.02441(17) 0.31528(14) 0.0413(5) Uani 1 1 d . . . . .
H7 H -0.3741 0.0107 0.3823 0.048 Uiso 1 1 d . . . . .
C26 C 0.3293(3) 0.1148(2) 0.1127(2) 0.0608(6) Uani 1 1 d . . . . .
H26 H 0.3431 0.1880 0.1156 0.073 Uiso 1 1 d . . . . .
C24 C -0.0881(3) 0.40242(18) -0.25598(16) 0.0456(5) Uani 1 1 d . . . . .
H24 H -0.1314 0.3491 -0.2722 0.054 Uiso 1 1 d . . . . .
N4 N -0.5513(3) 0.53454(18) 0.27583(15) 0.0601(5) Uani 1 1 d . . . . .
C6 C -0.2404(2) 0.04108(16) 0.22636(13) 0.0321(4) Uani 1 1 d . . . . .
C14 C -0.3503(3) 0.2834(2) 0.39378(16) 0.0558(6) Uani 1 1 d . . . . .
H14 H -0.2409 0.2755 0.3684 0.067 Uiso 1 1 d . . . . .
C9 C -0.1046(2) -0.15437(16) 0.17743(13) 0.0329(4) Uani 1 1 d . . . . .
C18 C -0.5756(3) 0.2506(2) 0.37163(15) 0.0489(5) Uani 1 1 d . . . . .
H18 H -0.6180 0.2185 0.3313 0.057 Uiso 1 1 d . . . . .
C23 C -0.0963(3) 0.5062(2) -0.30962(18) 0.0578(6) Uani 1 1 d . . . . .
H23 H -0.1454 0.5233 -0.3612 0.071 Uiso 1 1 d . . . . .
C21 C 0.0385(3) 0.5610(2) -0.2102(2) 0.0591(6) Uani 1 1 d . . . . .
H21 H 0.0811 0.6144 -0.1944 0.071 Uiso 1 1 d . . . . .
C4 C -0.2513(2) 0.23323(15) 0.14088(13) 0.0302(4) Uani 1 1 d . . . . .
C8 C -0.2172(3) -0.14329(17) 0.28473(14) 0.0426(5) Uani 1 1 d . . . . .
H8 H -0.2322 -0.2066 0.3252 0.052 Uiso 1 1 d . . . . .
C1AA C -0.2523(2) 0.39048(16) 0.03747(14) 0.0329(4) Uani 1 1 d . . . . .
C20 C 0.0483(3) 0.45674(18) -0.15683(16) 0.0472(5) Uani 1 1 d . . . . .
H20 H 0.0985 0.4401 -0.1061 0.057 Uiso 1 1 d . . . . .
C17 C -0.6756(3) 0.3111(2) 0.47137(18) 0.0656(7) Uani 1 1 d . . . . .
H17 H -0.7861 0.3207 0.4984 0.079 Uiso 1 1 d . . . . .
C25 C 0.2180(3) 0.10636(18) 0.07018(17) 0.0480(5) Uani 1 1 d . . . . .
H25 H 0.1599 0.1750 0.0437 0.058 Uiso 1 1 d . . . . .
N3 N -0.3614(3) 0.60611(17) -0.01839(17) 0.0710(6) Uani 1 1 d . . . . .
C29 C 0.2766(3) -0.0916(2) 0.10337(19) 0.0539(6) Uani 1 1 d . . . . .
H29 H 0.2581 -0.1632 0.1013 0.066 Uiso 1 1 d . . . . .
C28 C 0.3893(3) -0.0911(2) 0.1463(2) 0.0681(7) Uani 1 1 d . . . . .
H28 H 0.4452 -0.1607 0.1742 0.082 Uiso 1 1 d . . . . .
C22 C -0.0336(3) 0.5846(2) -0.2861(2) 0.0599(6) Uani 1 1 d . . . . .
H22 H -0.0419 0.6551 -0.3211 0.071 Uiso 1 1 d . . . . .
C27 C 0.4164(3) 0.0149(2) 0.1513(2) 0.0620(6) Uani 1 1 d . . . . .
H27 H 0.4934 0.0174 0.1796 0.073 Uiso 1 1 d . . . . .
C16 C -0.6142(4) 0.3560(2) 0.53089(18) 0.0754(9) Uani 1 1 d . . . . .
H16 H -0.6799 0.3961 0.5972 0.093 Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni01 0.0326(2) 0.02334(18) 0.02842(17) 0.00273(12) -0.00643(13) -0.00982(15)
C12 0.0405(12) 0.0293(10) 0.0420(10) -0.0003(8) -0.0084(9) -0.0106(9)
N1 0.0332(9) 0.0263(8) 0.0303(7) 0.0031(6) -0.0088(6) -0.0109(7)
C15 0.122(3) 0.0599(16) 0.0456(14) -0.0100(11) -0.0216(16) -0.0363(18)
N2 0.0346(9) 0.0252(7) 0.0301(7) 0.0027(6) -0.0073(6) -0.0106(7)
C3AA 0.0339(10) 0.0315(10) 0.0289(8) -0.0003(7) -0.0084(7) -0.0116(9)
N5 0.0394(10) 0.0363(9) 0.0379(8) 0.0031(7) -0.0113(7) -0.0158(8)
C0AA 0.0326(10) 0.0219(8) 0.0356(9) 0.0022(7) -0.0120(8) -0.0083(8)
C10 0.0377(11) 0.0267(9) 0.0347(9) 0.0071(7) -0.0146(8) -0.0140(8)
C19 0.0348(11) 0.0262(9) 0.0379(9) 0.0052(7) -0.0077(8) -0.0102(8)
C13 0.0462(12) 0.0282(9) 0.0294(9) 0.0014(7) -0.0051(8) -0.0104(9)
C2AA 0.0333(10) 0.0262(9) 0.0370(9) -0.0001(7) -0.0089(8) -0.0099(8)
C11 0.0462(13) 0.0294(10) 0.0458(11) 0.0018(8) -0.0065(9) -0.0104(10)
C7 0.0463(12) 0.0347(10) 0.0297(9) 0.0045(7) -0.0021(8) -0.0108(10)
C26 0.0618(16) 0.0498(14) 0.0821(17) -0.0018(12) -0.0308(14) -0.0266(13)
C24 0.0531(14) 0.0371(11) 0.0555(12) 0.0126(9) -0.0285(11) -0.0188(10)
N4 0.0557(13) 0.0450(11) 0.0590(12) -0.0111(9) -0.0088(10) -0.0042(10)
C6 0.0336(10) 0.0304(9) 0.0292(8) 0.0047(7) -0.0086(7) -0.0106(8)
C14 0.0708(16) 0.0529(14) 0.0429(12) -0.0040(10) -0.0130(11) -0.0271(13)
C9 0.0363(11) 0.0286(9) 0.0317(9) 0.0053(7) -0.0086(8) -0.0128(9)
C18 0.0441(13) 0.0464(12) 0.0399(10) 0.0052(9) -0.0045(9) -0.0084(11)
C23 0.0654(16) 0.0510(14) 0.0628(14) 0.0254(11) -0.0347(12) -0.0192(13)
C21 0.0617(16) 0.0406(12) 0.0860(17) 0.0194(12) -0.0267(13) -0.0316(12)
C4 0.0304(10) 0.0263(9) 0.0322(9) -0.0013(7) -0.0098(7) -0.0090(8)
C8 0.0491(13) 0.0331(10) 0.0327(9) 0.0089(8) -0.0031(8) -0.0120(10)
C1AA 0.0343(10) 0.0256(9) 0.0379(9) 0.0020(7) -0.0127(8) -0.0100(8)
C20 0.0516(14) 0.0398(11) 0.0583(12) 0.0130(9) -0.0242(11) -0.0223(11)
C17 0.0560(16) 0.0520(15) 0.0458(13) 0.0083(11) 0.0105(11) 0.0011(13)
C25 0.0493(13) 0.0348(11) 0.0662(14) 0.0044(10) -0.0273(11) -0.0161(10)
N3 0.0723(15) 0.0330(11) 0.0822(14) 0.0150(10) -0.0120(12) -0.0060(10)
C29 0.0651(16) 0.0418(12) 0.0741(15) 0.0161(11) -0.0427(13) -0.0256(12)
C28 0.0747(19) 0.0554(15) 0.095(2) 0.0183(14) -0.0575(17) -0.0229(14)
C22 0.0578(15) 0.0391(12) 0.0771(16) 0.0286(11) -0.0192(13) -0.0184(12)
C27 0.0624(16) 0.0651(17) 0.0763(16) 0.0032(13) -0.0402(14) -0.0284(14)
C16 0.102(2) 0.0435(14) 0.0360(12) -0.0050(10) 0.0067(14) -0.0041(15)

_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
Ni01 N1 2.0735(16) 2 ?
Ni01 N1 2.0735(16) . ?
Ni01 N2 2.0300(14) . ?
Ni01 N2 2.0300(14) 2 ?
Ni01 N5 2.2381(18) . ?
Ni01 N5 2.2381(18) 2 ?
C12 C2AA 1.433(3) . ?
C12 N4 1.132(3) . ?
N1 C0AA 1.374(2) . ?
N1 C4 1.372(2) . ?
C15 H15 0.936(3) . ?
C15 C14 1.392(3) . ?
C15 C16 1.370(4) . ?
N2 C6 1.371(2) . ?
N2 C9 1.369(2) . ?
C3AA C13 1.502(2) . ?
C3AA C6 1.397(2) . ?
C3AA C4 1.408(2) . ?
N5 C25 1.338(2) . ?
N5 C29 1.334(3) . ?
C0AA C10 1.408(2) . ?
C0AA C1AA 1.449(2) . ?
C10 C19 1.498(2) . ?
C10 C9 1.399(3) 2 ?
C19 C24 1.373(3) . ?
C19 C20 1.388(3) . ?
C13 C14 1.384(3) . ?
C13 C18 1.383(3) . ?
C2AA C4 1.450(2) . ?
C2AA C1AA 1.378(2) . ?
C11 C1AA 1.429(3) . ?
C11 N3 1.133(3) . ?
C7 H7 0.9386(18) . ?
C7 C6 1.452(2) . ?
C7 C8 1.337(3) . ?
C26 H26 0.927(2) . ?
C26 C25 1.380(3) . ?
C26 C27 1.360(3) . ?
C24 H24 0.9338(19) . ?
C24 C23 1.387(3) . ?
C14 H14 0.931(2) . ?
C9 C10 1.399(3) 2 ?
C9 C8 1.451(2) . ?
C18 H18 0.934(2) . ?
C18 C17 1.395(3) . ?
C23 H23 0.931(2) . ?
C23 C22 1.365(3) . ?
C21 H21 0.928(2) . ?
C21 C20 1.388(3) . ?
C21 C22 1.369(3) . ?
C8 H8 0.9310(17) . ?
C20 H20 0.927(2) . ?
C17 H17 0.935(3) . ?
C17 C16 1.353(4) . ?
C25 H25 0.928(2) . ?
C29 H29 0.930(2) . ?
C29 C28 1.363(3) . ?
C28 H28 0.938(2) . ?
C28 C27 1.379(3) . ?
C22 H22 0.930(2) . ?
C27 H27 0.930(2) . ?
C16 H16 0.926(2) . ?

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 Ni01 N1 180.0 . 2 ?
N1 Ni01 N5 89.98(6) 2 . ?
N1 Ni01 N5 90.02(6) 2 2 ?
N1 Ni01 N5 90.02(6) . . ?
N1 Ni01 N5 89.98(6) . 2 ?
N2 Ni01 N1 89.61(6) 2 . ?
N2 Ni01 N1 90.39(6) 2 2 ?
N2 Ni01 N1 89.61(6) . 2 ?
N2 Ni01 N1 90.39(6) . . ?
N2 Ni01 N2 180.0 2 . ?
N2 Ni01 N5 90.78(6) 2 . ?
N2 Ni01 N5 89.22(6) . . ?
N2 Ni01 N5 89.22(6) 2 2 ?
N2 Ni01 N5 90.78(6) . 2 ?
N5 Ni01 N5 180.0 . 2 ?
N4 C12 C2AA 173.7(2) . . ?
C0AA N1 Ni01 126.15(12) . . ?
C4 N1 Ni01 125.36(11) . . ?
C4 N1 C0AA 108.10(14) . . ?
C14 C15 H15 119.4(3) . . ?
C16 C15 H15 120.1(3) . . ?
C16 C15 C14 120.5(2) . . ?
C6 N2 Ni01 126.34(11) . . ?
C9 N2 Ni01 126.99(12) . . ?
C9 N2 C6 106.64(13) . . ?
C6 C3AA C13 116.24(14) . . ?
C6 C3AA C4 124.82(16) . . ?
C4 C3AA C13 118.87(15) . . ?
C25 N5 Ni01 121.59(13) . . ?
C29 N5 Ni01 122.53(12) . . ?
C29 N5 C25 115.84(17) . . ?
N1 C0AA C10 125.25(16) . . ?
N1 C0AA C1AA 108.93(15) . . ?
C10 C0AA C1AA 125.81(16) . . ?
C0AA C10 C19 118.47(16) . . ?
C9 C10 C0AA 124.90(15) 2 . ?
C9 C10 C19 116.57(15) 2 . ?
C24 C19 C10 119.58(16) . . ?
C24 C19 C20 118.99(17) . . ?
C20 C19 C10 121.43(17) . . ?
C14 C13 C3AA 118.81(18) . . ?
C18 C13 C3AA 121.69(17) . . ?
C18 C13 C14 119.41(18) . . ?
C12 C2AA C4 130.46(16) . . ?
C1AA C2AA C12 122.65(16) . . ?
C1AA C2AA C4 106.87(15) . . ?
N3 C11 C1AA 174.1(2) . . ?
C6 C7 H7 126.04(19) . . ?
C8 C7 H7 126.74(17) . . ?
C8 C7 C6 107.19(16) . . ?
C25 C26 H26 120.2(3) . . ?
C27 C26 H26 120.8(2) . . ?
C27 C26 C25 119.0(2) . . ?
C19 C24 H24 119.67(18) . . ?
C19 C24 C23 120.63(18) . . ?
C23 C24 H24 119.7(2) . . ?
N2 C6 C3AA 126.73(15) . . ?
N2 C6 C7 109.39(15) . . ?
C3AA C6 C7 123.88(16) . . ?
C15 C14 H14 120.0(2) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.4(2) . . ?
N2 C9 C10 126.48(15) . 2 ?
N2 C9 C8 109.44(15) . . ?
C10 C9 C8 123.99(16) 2 . ?
C13 C18 H18 119.9(2) . . ?
C13 C18 C17 119.8(2) . . ?
C17 C18 H18 120.4(2) . . ?
C24 C23 H23 120.4(2) . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 119.6(2) . . ?
C20 C21 H21 119.9(2) . . ?
C22 C21 H21 120.1(2) . . ?
C22 C21 C20 120.00(19) . . ?
N1 C4 C3AA 126.05(16) . . ?
N1 C4 C2AA 109.02(14) . . ?
C3AA C4 C2AA 124.89(16) . . ?
C7 C8 C9 107.29(15) . . ?
C7 C8 H8 125.82(19) . . ?
C9 C8 H8 126.89(19) . . ?
C2AA C1AA C0AA 107.01(15) . . ?
C2AA C1AA C11 122.46(17) . . ?
C11 C1AA C0AA 130.41(16) . . ?
C19 C20 H20 119.88(18) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0(2) . . ?
C18 C17 H17 120.5(3) . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 118.9(3) . . ?
N5 C25 C26 123.7(2) . . ?
N5 C25 H25 118.17(19) . . ?
C26 C25 H25 118.1(2) . . ?
N5 C29 H29 117.6(2) . . ?
N5 C29 C28 124.17(19) . . ?
C28 C29 H29 118.3(2) . . ?
C29 C28 H28 120.8(2) . . ?
C29 C28 C27 119.0(2) . . ?
C27 C28 H28 120.2(2) . . ?
C23 C22 C21 120.34(19) . . ?
C23 C22 H22 119.5(3) . . ?
C21 C22 H22 120.1(2) . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 H27 121.0(2) . . ?
C28 C27 H27 120.6(3) . . ?
C15 C16 H16 118.9(3) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 121.1(4) . . ?

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
Ni01 N1 C0AA C10 -10.2(3) . . . . ?
Ni01 N1 C0AA C1AA 170.83(11) . . . . ?
Ni01 N1 C4 C3AA 5.7(2) . . . . ?
Ni01 N1 C4 C2AA -172.21(11) . . . . ?
Ni01 N2 C6 C3AA 1.4(3) . . . . ?
Ni01 N2 C6 C7 -178.92(12) . . . . ?
Ni01 N2 C9 C10 3.4(3) . . . 2 ?
Ni01 N2 C9 C8 179.98(12) . . . . ?
Ni01 N5 C25 C26 177.68(17) . . . . ?
Ni01 N5 C29 C28 -178.0(2) . . . . ?
C12 C2AA C4 N1 -177.84(18) . . . . ?
C12 C2AA C4 C3AA 4.2(3) . . . . ?
C12 C2AA C1AA C0AA 176.66(17) . . . . ?
C12 C2AA C1AA C11 -7.0(3) . . . . ?
N1 C0AA C10 C19 -177.28(16) . . . . ?
N1 C0AA C10 C9 5.4(3) . . . 2 ?
N1 C0AA C1AA C2AA 2.8(2) . . . . ?
N1 C0AA C1AA C11 -173.18(18) . . . . ?
N2 C9 C8 C7 -2.4(2) . . . . ?
C3AA C13 C14 C15 -177.0(2) . . . . ?
C3AA C13 C18 C17 177.13(18) . . . . ?
N5 C29 C28 C27 0.3(4) . . . . ?
C0AA N1 C4 C3AA 178.86(16) . . . . ?
C0AA N1 C4 C2AA 0.9(2) . . . . ?
C0AA C10 C19 C24 -102.1(2) . . . . ?
C0AA C10 C19 C20 78.1(2) . . . . ?
C10 C0AA C1AA C2AA -176.21(17) . . . . ?
C10 C0AA C1AA C11 7.9(3) . . . . ?
C10 C19 C24 C23 179.5(2) . . . . ?
C10 C19 C20 C21 -178.9(2) . . . . ?
C10 C9 C8 C7 174.21(18) 2 . . . ?
C19 C24 C23 C22 -0.1(4) . . . . ?
C13 C3AA C6 N2 -173.52(16) . . . . ?
C13 C3AA C6 C7 6.8(3) . . . . ?
C13 C3AA C4 N1 169.63(16) . . . . ?
C13 C3AA C4 C2AA -12.8(3) . . . . ?
C13 C18 C17 C16 -0.6(3) . . . . ?
C24 C19 C20 C21 1.3(3) . . . . ?
C24 C23 C22 C21 0.4(4) . . . . ?
C6 N2 C9 C10 -174.48(17) . . . 2 ?
C6 N2 C9 C8 2.1(2) . . . . ?
C6 C3AA C13 C14 99.1(2) . . . . ?
C6 C3AA C13 C18 -77.4(2) . . . . ?
C6 C3AA C4 N1 -7.2(3) . . . . ?
C6 C3AA C4 C2AA 170.40(18) . . . . ?
C6 C7 C8 C9 1.7(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C9 N2 C6 C3AA 179.28(17) . . . . ?
C9 N2 C6 C7 -1.0(2) . . . . ?
C9 C10 C19 C24 75.4(2) 2 . . . ?
C9 C10 C19 C20 -104.4(2) 2 . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C18 C17 C16 C15 0.4(4) . . . . ?
C4 N1 C0AA C10 176.71(16) . . . . ?
C4 N1 C0AA C1AA -2.26(19) . . . . ?
C4 C3AA C13 C14 -78.0(2) . . . . ?
C4 C3AA C13 C18 105.5(2) . . . . ?
C4 C3AA C6 N2 3.4(3) . . . . ?
C4 C3AA C6 C7 -176.30(18) . . . . ?
C4 C2AA C1AA C0AA -2.10(19) . . . . ?
C4 C2AA C1AA C11 174.24(17) . . . . ?
C8 C7 C6 N2 -0.5(2) . . . . ?
C8 C7 C6 C3AA 179.20(19) . . . . ?
C1AA C0AA C10 C19 1.5(3) . . . . ?
C1AA C0AA C10 C9 -175.77(17) . . . 2 ?
C1AA C2AA C4 N1 0.8(2) . . . . ?
C1AA C2AA C4 C3AA -177.16(16) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C25 N5 C29 C28 -0.1(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C29 N5 C25 C26 -0.2(3) . . . . ?
C29 C28 C27 C26 -0.1(4) . . . . ?
C22 C21 C20 C19 -1.0(4) . . . . ?
C27 C26 C25 N5 0.3(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?


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 0.000 0.000 0.500 235 67 ' '
_platon_squeeze_details          
;
The platon-squeeze procedure was implemented to remove the electronic 
contribution of solvent molecules from the refinement. Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 235 Ang³
Total electron count / cell = 67
;

_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    ups2165ms_rk_cn_tpp_ni_0m_sqd.res created by SHELXL-2014/7

TITL UPS2165MS_RK_CN_TPP_NI_0M OLEX2: imported from CIF
CELL 0.71073 9.34 11.856 13.471 87.223 70.308 68.356
ZERR 1 0.005 0.005 0.005 0.005 0.005 0.005
LATT 1
SFAC C H N Ni
DISP C 0.003 0.002
DISP H 0 0
DISP N 0.006 0.003
DISP Ni 0.339 1.112
UNIT 58 34 10 1
 
L.S. 5 0 38
PLAN  5
SIZE 0.3 0.25 0.2
TEMP 20(2)
MORE -1
BOND $H
CONF
fmap 2 53
acta 50
OMIT 2 0 3
OMIT -1 1 0
OMIT 0 0 2
OMIT 2 2 0
OMIT 0 -1 2
OMIT 0 0 3
OMIT 0 1 0
OMIT 0 0 1
OMIT 2 -1 3
OMIT 2 2 3
REM <olex2.extras>
REM <HklSrc "%.\\ups2165ms_rk_cn_tpp_ni_0m_sqd.hkl">
REM </olex2.extras>
 
WGHT    0.074000
FVAR       1.01962
NI01  4   10.000000   10.000000   10.000000    10.50000    0.03262    0.02334 =
         0.02842    0.00273   -0.00643   -0.00982
C12   1   -0.455954    0.454860    0.217520    11.00000    0.04050    0.02926 =
         0.04203   -0.00032   -0.00838   -0.01062
N1    3   -0.130345    0.184432    0.045113    11.00000    0.03316    0.02627 =
         0.03030    0.00306   -0.00885   -0.01093
C15   1   -0.452760    0.343008    0.493151    11.00000    0.12223    0.05986 =
         0.04560   -0.01000   -0.02162   -0.03625
H15   2    9.590100   10.372900   10.534800    11.00000   10.09000
N2    3   -0.124197   -0.040740    0.143346    11.00000    0.03458    0.02515 =
         0.03012    0.00266   -0.00730   -0.01061
C3AA  1   -0.298291    0.167939    0.227950    11.00000    0.03391    0.03153 =
         0.02891   -0.00026   -0.00842   -0.01156
N5    3    0.189368    0.004688    0.064750    11.00000    0.03944    0.03629 =
         0.03793    0.00308   -0.01130   -0.01575
C0AA  1   -0.124686    0.277665   -0.018893    11.00000    0.03260    0.02189 =
         0.03555    0.00224   -0.01197   -0.00830
C10   1   -0.011046    0.265189   -0.121830    11.00000    0.03771    0.02671 =
         0.03471    0.00707   -0.01459   -0.01400
C19   1   -0.017029    0.377314   -0.179229    11.00000    0.03476    0.02624 =
         0.03793    0.00520   -0.00770   -0.01019
C13   1   -0.412584    0.237314    0.332645    11.00000    0.04623    0.02823 =
         0.02942    0.00142   -0.00507   -0.01045
C2AA  1   -0.328290    0.363525    0.137358    11.00000    0.03328    0.02623 =
         0.03697   -0.00014   -0.00892   -0.00995
C11   1   -0.306604    0.509448    0.002162    11.00000    0.04622    0.02941 =
         0.04577    0.00177   -0.00654   -0.01040
C7    1   -0.297619   -0.024412    0.315284    11.00000    0.04626    0.03470 =
         0.02975    0.00451   -0.00212   -0.01084
H7    2    9.625901   10.010700   10.382300    11.00000   10.04800
C26   1    0.329255    0.114829    0.112747    11.00000    0.06176    0.04977 =
         0.08209   -0.00178   -0.03082   -0.02662
H26   2   10.343101   10.188001   10.115601    11.00000   10.07300
C24   1   -0.088140    0.402420   -0.255982    11.00000    0.05315    0.03709 =
         0.05550    0.01255   -0.02849   -0.01884
H24   2    9.868601   10.349100    9.727800    11.00000   10.05400
N4    3   -0.551316    0.534537    0.275826    11.00000    0.05567    0.04504 =
         0.05901   -0.01105   -0.00885   -0.00417
C6    1   -0.240399    0.041076    0.226361    11.00000    0.03356    0.03040 =
         0.02919    0.00469   -0.00857   -0.01065
C14   1   -0.350336    0.283366    0.393776    11.00000    0.07080    0.05288 =
         0.04293   -0.00400   -0.01297   -0.02714
H14   2    9.759100   10.275499   10.368401    11.00000   10.06700
C9    1   -0.104643   -0.154368    0.177433    11.00000    0.03633    0.02856 =
         0.03167    0.00525   -0.00856   -0.01281
C18   1   -0.575617    0.250574    0.371632    11.00000    0.04414    0.04640 =
         0.03990    0.00521   -0.00452   -0.00839
H18   2    9.382000   10.218500   10.331301    11.00000   10.05700
C23   1   -0.096299    0.506200   -0.309619    11.00000    0.06540    0.05104 =
         0.06275    0.02544   -0.03471   -0.01916
H23   2    9.854600   10.523301    9.638801    11.00000   10.07100
C21   1    0.038493    0.560978   -0.210154    11.00000    0.06173    0.04055 =
         0.08601    0.01939   -0.02671   -0.03157
H21   2   10.081100   10.614400    9.805600    11.00000   10.07100
C4    1   -0.251256    0.233226    0.140882    11.00000    0.03035    0.02628 =
         0.03225   -0.00131   -0.00980   -0.00900
C8    1   -0.217181   -0.143293    0.284732    11.00000    0.04912    0.03309 =
         0.03266    0.00892   -0.00313   -0.01199
H8    2    9.767800    9.793400   10.325201    11.00000   10.05200
C1AA  1   -0.252260    0.390483    0.037473    11.00000    0.03434    0.02559 =
         0.03787    0.00198   -0.01268   -0.01001
C20   1    0.048349    0.456736   -0.156835    11.00000    0.05157    0.03980 =
         0.05830    0.01299   -0.02417   -0.02233
H20   2   10.098500   10.440100    9.893901    11.00000   10.05700
C17   1   -0.675623    0.311061    0.471374    11.00000    0.05596    0.05198 =
         0.04580    0.00826    0.01053    0.00109
H17   2    9.213901   10.320701   10.498400    11.00000   10.07900
C25   1    0.217967    0.106359    0.070175    11.00000    0.04932    0.03485 =
         0.06625    0.00438   -0.02726   -0.01611
H25   2   10.159901   10.175000   10.043700    11.00000   10.05800
N3    3   -0.361393    0.606112   -0.018393    11.00000    0.07231    0.03297 =
         0.08217    0.01501   -0.01203   -0.00599
C29   1    0.276591   -0.091613    0.103367    11.00000    0.06513    0.04183 =
         0.07412    0.01614   -0.04266   -0.02562
H29   2   10.258101    9.836800   10.101301    11.00000   10.06600
C28   1    0.389273   -0.091089    0.146277    11.00000    0.07471    0.05539 =
         0.09499    0.01832   -0.05750   -0.02294
H28   2   10.445200    9.839300   10.174200    11.00000   10.08200
C22   1   -0.033586    0.584616   -0.286071    11.00000    0.05777    0.03913 =
         0.07712    0.02855   -0.01922   -0.01844
H22   2    9.958100   10.655101    9.678901    11.00000   10.07100
C27   1    0.416376    0.014918    0.151285    11.00000    0.06240    0.06513 =
         0.07634    0.00320   -0.04015   -0.02836
H27   2   10.493400   10.017400   10.179600    11.00000   10.07300
C16   1   -0.614220    0.355964    0.530887    11.00000    0.10150    0.04346 =
         0.03605   -0.00497    0.00667   -0.00412
H16   2    9.320101   10.396100   10.597200    11.00000   10.09300
HKLF 4
 
REM  UPS2165MS_RK_CN_TPP_NI_0M OLEX2: imported from CIF
REM R1 =  0.0418 for    4560 Fo > 4sig(Fo)  and  0.0719 for all    6639 data
REM    313 parameters refined using      0 restraints
 
END  
     
WGHT      0.0741      0.0000 

REM Highest difference peak  0.388,  deepest hole -0.477,  1-sigma level  0.058
Q1    1  -0.0981 -0.0397  0.0589  11.00000  0.05    0.39
Q2    1  -0.0255  0.0765 -0.0193  11.00000  0.05    0.36
Q3    1  -0.1335  0.1014  0.0313  11.00000  0.05    0.34
Q4    1  -0.3027  0.0228  0.2623  11.00000  0.05    0.32
Q5    1  -0.1584 -0.1579  0.2267  11.00000  0.05    0.31

REM The information below was added by Olex2.
REM
REM R1 = 0.0418 for 4560 Fo > 4sig(Fo) and 0.0719 for all 6643 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.39, deepest hole -0.48
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0719
REM R1_gt = 0.0418
REM wR_ref = 0.1292
REM GOOF = 1.024
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 6643
REM Reflections_gt = 4560
REM Parameters = n/a
REM Hole = -0.48
REM Peak = 0.39
REM Flack = n/a

;
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/pyridine/hexane'
####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/cc140z04
_database_code_depnum_ccdc_archive 'CCDC 1043615'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_audit_creation_date             2015-04-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            Ni-mononitroheptachloroporphyrin
_chemical_name_systematic        
; 
 2-Nitro-3,7,8,12,13,17,18-heptachloro-meso-tetraphenylporphyrinato Ni(II)
;
_chemical_formula_moiety         'C44 H20 Cl7 N6 Ni O0.5'
_chemical_formula_sum            'C44 H20 Cl7 N6 Ni O0.50'
_chemical_formula_weight         947.52
_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 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 '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'

_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                   14.4707(9)
_cell_length_b                   27.1087(15)
_cell_length_c                   10.8020(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.527(2)
_cell_angle_gamma                90
_cell_volume                     3968.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.139
_cell_measurement_theta_min      1.502
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
; 
 North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish-purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7246
_reflns_number_total             9684
_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_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+3.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N1(2) O1(0.25) O2(0.25)
 Fixed Uiso: H2(0.061) H3(0.076) H4(0.083) H5(0.077) H6(0.064) H12(0.059)
 H13(0.071) H14(0.075) H15(0.083) H16(0.066) H22(0.07) H23(0.095) H24(0.103)
 H25(0.092) H26(0.074) H31(0.07) H32(0.086) H33(0.091) H34(0.087) H35(0.068)
 Fixed X: H2(0.9138) H3(0.7789) H4(0.746799) H5(0.8525) H6(0.9936) H12(1.5625)
 H13(1.657201) H14(1.616) H15(1.474799) H16(1.377) H22(1.5502) H23(1.6808)
 H24(1.7423) H25(1.668101) H26(1.530399) H31(0.9403) H32(0.848901) H33(0.8871)
 H34(1.0167) H35(1.113701)
 Fixed Y: H2(0.6842) H3(0.734399) H4(0.8015) H5(0.820301) H6(0.774399)
 H12(0.75) H13(0.8169) H14(0.862901) H15(0.843901) H16(0.778) H22(0.5452)
 H23(0.4955) H24(0.436299) H25(0.4225) H26(0.4679) H31(0.4829) H32(0.4127)
 H33(0.367701) H34(0.390901) H35(0.4578)
 Fixed Z: H2(-0.118899) H3(-0.2208) H4(-0.111) H5(0.100101) H6(0.1967)
 H12(0.3466) H13(0.447499) H14(0.599) H15(0.644) H16(0.5379) H22(0.126201)
 H23(0.126101) H24(0.285999) H25(0.439699) H26(0.432599) H31(0.0551)
 H32(0.061501) H33(0.2523) H34(0.437599) H35(0.4287)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
C1 C 0.9680(2) 0.72402(11) 0.0498(3) 0.0442(7) Uani 1 1 d . . . . .
C2 C 0.9030(3) 0.71234(13) -0.0752(4) 0.0504(8) Uani 1 1 d . . . . .
H2 H 0.9138 0.6842 -0.1189 0.061 Uiso 1 1 d . . . . .
C3 C 0.8211(3) 0.74218(17) -0.1350(4) 0.0642(11) Uani 1 1 d . . . . .
H3 H 0.7789 0.7344 -0.2208 0.076 Uiso 1 1 d . . . . .
C4 C 0.8023(3) 0.78174(17) -0.0702(5) 0.0688(11) Uani 1 1 d . . . . .
H4 H 0.7468 0.8015 -0.1110 0.083 Uiso 1 1 d . . . . .
C5 C 0.8664(3) 0.79352(15) 0.0553(5) 0.0637(10) Uani 1 1 d . . . . .
H5 H 0.8525 0.8203 0.1001 0.077 Uiso 1 1 d . . . . .
C6 C 0.9494(3) 0.76563(13) 0.1141(4) 0.0531(8) Uani 1 1 d . . . . .
H6 H 0.9936 0.7744 0.1967 0.064 Uiso 1 1 d . . . . .
C7 C 1.0652(2) 0.56776(11) 0.2334(3) 0.0386(6) Uani 1 1 d . . . . .
C8 C 0.9684(2) 0.58216(12) 0.2318(3) 0.0456(7) Uani 1 1 d . . . . .
C9 C 0.9522(2) 0.62884(12) 0.1873(3) 0.0444(7) Uani 1 1 d . . . . .
C10 C 1.0397(2) 0.64570(11) 0.1658(3) 0.0372(6) Uani 1 1 d . . . . .
C11 C 1.4600(2) 0.75683(11) 0.4334(3) 0.0406(7) Uani 1 1 d . . . . .
C12 C 1.5441(2) 0.76915(12) 0.4053(4) 0.0485(8) Uani 1 1 d . . . . .
H12 H 1.5625 0.7500 0.3466 0.059 Uiso 1 1 d . . . . .
C13 C 1.6015(3) 0.80899(14) 0.4672(4) 0.0579(9) Uani 1 1 d . . . . .
H13 H 1.6572 0.8169 0.4475 0.071 Uiso 1 1 d . . . . .
C14 C 1.5762(3) 0.83641(14) 0.5570(4) 0.0627(10) Uani 1 1 d . . . . .
H14 H 1.6160 0.8629 0.5990 0.075 Uiso 1 1 d . . . . .
C15 C 1.4924(4) 0.82514(15) 0.5830(4) 0.0684(12) Uani 1 1 d . . . . .
H15 H 1.4748 0.8439 0.6440 0.083 Uiso 1 1 d . . . . .
C16 C 1.4340(3) 0.78541(13) 0.5213(4) 0.0546(9) Uani 1 1 d . . . . .
H16 H 1.3770 0.7780 0.5379 0.066 Uiso 1 1 d . . . . .
C17 C 1.1501(2) 0.70899(10) 0.1426(3) 0.0368(6) Uani 1 1 d . . . . .
C18 C 1.3054(2) 0.72169(10) 0.2715(3) 0.0373(6) Uani 1 1 d . . . . .
C19 C 1.2705(2) 0.76648(11) 0.1963(3) 0.0430(7) Uani 1 1 d . . . . .
C20 C 1.1773(2) 0.75748(11) 0.1134(3) 0.0410(7) Uani 1 1 d . . . . .
C21 C 1.5269(2) 0.51178(11) 0.2793(4) 0.0455(7) Uani 1 1 d . . . . .
C22 C 1.5725(3) 0.52002(14) 0.1879(4) 0.0585(9) Uani 1 1 d . . . . .
H22 H 1.5502 0.5452 0.1262 0.070 Uiso 1 1 d . . . . .
C23 C 1.6519(4) 0.49090(19) 0.1902(6) 0.0792(14) Uani 1 1 d . . . . .
H23 H 1.6808 0.4955 0.1261 0.095 Uiso 1 1 d . . . . .
C24 C 1.6879(4) 0.45505(19) 0.2846(6) 0.0853(15) Uani 1 1 d . . . . .
H24 H 1.7423 0.4363 0.2860 0.103 Uiso 1 1 d . . . . .
C25 C 1.6434(4) 0.44666(16) 0.3758(5) 0.0765(13) Uani 1 1 d . . . . .
H25 H 1.6681 0.4225 0.4397 0.092 Uiso 1 1 d . . . . .
C26 C 1.5621(3) 0.47450(14) 0.3726(4) 0.0606(10) Uani 1 1 d . . . . .
H26 H 1.5304 0.4679 0.4326 0.074 Uiso 1 1 d . . . . .
C27 C 1.3460(2) 0.52427(10) 0.2301(3) 0.0377(6) Uani 1 1 d . . . . .
C28 C 1.3176(3) 0.47431(11) 0.1825(3) 0.0464(7) Uani 1 1 d . . . . .
C29 C 1.2267(3) 0.46662(11) 0.1837(3) 0.0438(7) Uani 1 1 d . . . . .
C30 C 1.1922(2) 0.51193(11) 0.2228(3) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.9572(3) 0.46383(15) 0.1316(4) 0.0584(9) Uani 1 1 d . . . . .
H31 H 0.9403 0.4829 0.0551 0.070 Uiso 1 1 d . . . . .
C32 C 0.9011(3) 0.42256(17) 0.1359(5) 0.0704(12) Uani 1 1 d . . . . .
H32 H 0.8489 0.4127 0.0615 0.086 Uiso 1 1 d . . . . .
C33 C 0.9239(4) 0.39550(16) 0.2504(5) 0.0736(13) Uani 1 1 d . . . . .
H33 H 0.8871 0.3677 0.2523 0.091 Uiso 1 1 d . . . . .
C34 C 1.0020(4) 0.40848(16) 0.3589(5) 0.0728(12) Uani 1 1 d . . . . .
H34 H 1.0167 0.3909 0.4376 0.087 Uiso 1 1 d . . . . .
C35 C 1.0605(3) 0.44912(14) 0.3549(4) 0.0567(9) Uani 1 1 d . . . . .
H35 H 1.1137 0.4578 0.4287 0.068 Uiso 1 1 d . . . . .
C36 C 1.0381(2) 0.47678(12) 0.2412(3) 0.0445(7) Uani 1 1 d . . . . .
C41 C 1.0546(2) 0.69183(11) 0.1177(3) 0.0393(6) Uani 1 1 d . . . . .
C42 C 1.3981(2) 0.71353(10) 0.3684(3) 0.0368(6) Uani 1 1 d . . . . .
C43 C 1.4419(2) 0.54302(10) 0.2792(3) 0.0384(6) Uani 1 1 d . . . . .
C44 C 1.1009(2) 0.52005(11) 0.2362(3) 0.0387(6) Uani 1 1 d . . . . .
C51 C 1.4348(2) 0.66588(11) 0.3948(3) 0.0365(6) Uani 1 1 d . . . . .
C52 C 1.5341(2) 0.65172(12) 0.4747(3) 0.0427(7) Uani 1 1 d . . . . .
C53 C 1.5521(2) 0.60723(12) 0.4337(3) 0.0431(7) Uani 1 1 d . . . . .
C54 C 1.4595(2) 0.58940(10) 0.3387(3) 0.0363(6) Uani 1 1 d . . . . .
N2AA N 1.10982(18) 0.60887(9) 0.2031(2) 0.0355(5) Uani 1 1 d . . . . .
N2 N 1.23257(17) 0.68662(9) 0.2302(2) 0.0348(5) Uani 1 1 d . . . . .
N3 N 1.26515(18) 0.54695(9) 0.2441(2) 0.0355(5) Uani 1 1 d . . . . .
N1AA N 1.38841(18) 0.62488(8) 0.3215(2) 0.0344(5) Uani 1 1 d . . . . .
Cl1A Cl 1.33553(8) 0.81868(3) 0.19445(12) 0.0683(3) Uani 1 1 d . . . . .
Cl2A Cl 1.61521(8) 0.68279(4) 0.60668(11) 0.0759(3) Uani 1 1 d . . . . .
Cl3 Cl 1.66332(8) 0.57821(4) 0.49632(13) 0.0779(3) Uani 1 1 d . . . . .
Cl0A Cl 1.16605(9) 0.41192(3) 0.13608(12) 0.0718(3) Uani 1 1 d . . . . .
Cl7 Cl 0.84651(7) 0.66070(4) 0.16869(13) 0.0685(3) Uani 1 1 d . . . . .
Ni1 Ni 1.24886(3) 0.61675(2) 0.25036(3) 0.03186(11) Uani 1 1 d . . . . .
N1 N 1.10981(11) 0.79597(5) -0.01183(14) 0.0443(3) Uani 2 1 d . . P . .
Cl2 Cl 1.38266(9) 0.43170(4) 0.12919(14) 0.0769(3) Uani 1 1 d . . . . .
Cl4 Cl 0.88680(9) 0.54881(4) 0.28163(13) 0.0781(3) Uani 1 1 d . . . . .
O1 O 1.0973(8) 0.7675(4) -0.0983(9) 0.052(2) Uani 0.25 1 d . . P . .
O2 O 1.1259(8) 0.8310(4) 0.0236(10) 0.053(2) Uani 0.25 1 d . . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0454(17) 0.0349(15) 0.0476(18) 0.0012(13) 0.0104(14) -0.0020(13)
C2 0.0498(18) 0.0471(18) 0.0480(18) -0.0021(15) 0.0090(15) -0.0127(15)
C3 0.050(2) 0.071(3) 0.056(2) 0.012(2) 0.0002(17) -0.0132(19)
C4 0.049(2) 0.066(3) 0.085(3) 0.021(2) 0.016(2) 0.0080(18)
C5 0.063(2) 0.050(2) 0.077(3) 0.0012(19) 0.025(2) 0.0094(18)
C6 0.054(2) 0.0451(18) 0.055(2) -0.0057(16) 0.0126(16) 0.0027(15)
C7 0.0399(15) 0.0384(15) 0.0364(15) -0.0026(12) 0.0120(12) -0.0105(12)
C8 0.0445(17) 0.0463(18) 0.0477(17) -0.0045(14) 0.0184(14) -0.0148(14)
C9 0.0392(16) 0.0463(17) 0.0501(18) -0.0073(14) 0.0185(14) -0.0056(13)
C10 0.0391(15) 0.0349(14) 0.0361(14) -0.0061(12) 0.0112(12) -0.0039(12)
C11 0.0451(16) 0.0315(14) 0.0470(17) -0.0090(12) 0.0184(13) -0.0100(12)
C12 0.0462(18) 0.0430(17) 0.062(2) -0.0142(15) 0.0263(16) -0.0123(14)
C13 0.053(2) 0.051(2) 0.071(2) -0.0119(18) 0.0224(18) -0.0213(16)
C14 0.076(3) 0.0448(19) 0.064(2) -0.0158(18) 0.021(2) -0.0260(18)
C15 0.103(3) 0.049(2) 0.068(3) -0.0264(19) 0.048(2) -0.021(2)
C16 0.070(2) 0.0438(18) 0.064(2) -0.0136(16) 0.0400(19) -0.0163(16)
C17 0.0444(16) 0.0288(13) 0.0386(15) -0.0031(11) 0.0165(12) -0.0026(11)
C18 0.0448(16) 0.0265(13) 0.0470(16) -0.0023(12) 0.0240(13) -0.0040(11)
C19 0.0495(17) 0.0282(13) 0.0584(19) -0.0006(13) 0.0277(15) -0.0037(12)
C20 0.0512(17) 0.0300(14) 0.0459(17) 0.0021(12) 0.0223(14) 0.0016(12)
C21 0.0495(18) 0.0335(15) 0.060(2) 0.0021(14) 0.0266(16) 0.0021(13)
C22 0.062(2) 0.051(2) 0.075(3) 0.0072(18) 0.039(2) -0.0005(17)
C23 0.073(3) 0.079(3) 0.107(4) 0.002(3) 0.059(3) 0.006(2)
C24 0.065(3) 0.070(3) 0.130(5) -0.008(3) 0.045(3) 0.017(2)
C25 0.089(3) 0.052(2) 0.086(3) 0.009(2) 0.028(3) 0.030(2)
C26 0.080(3) 0.0430(19) 0.068(2) 0.0132(17) 0.038(2) 0.0172(18)
C27 0.0480(16) 0.0274(13) 0.0401(15) 0.0005(11) 0.0183(13) -0.0027(12)
C28 0.059(2) 0.0286(14) 0.0516(19) -0.0040(13) 0.0199(16) -0.0019(13)
C29 0.0573(19) 0.0276(14) 0.0421(17) -0.0036(12) 0.0119(14) -0.0094(13)
C30 0.0444(16) 0.0313(14) 0.0342(14) 0.0015(11) 0.0069(12) -0.0084(12)
C31 0.056(2) 0.062(2) 0.051(2) -0.0017(17) 0.0115(16) -0.0237(18)
C32 0.060(2) 0.071(3) 0.078(3) -0.020(2) 0.022(2) -0.034(2)
C33 0.078(3) 0.050(2) 0.105(4) -0.007(2) 0.047(3) -0.028(2)
C34 0.076(3) 0.052(2) 0.095(3) 0.028(2) 0.035(3) -0.009(2)
C35 0.058(2) 0.0474(19) 0.059(2) 0.0117(16) 0.0126(17) -0.0109(16)
C36 0.0462(17) 0.0376(16) 0.0480(18) 0.0020(13) 0.0145(14) -0.0128(13)
C41 0.0407(15) 0.0344(14) 0.0404(15) -0.0058(12) 0.0114(12) -0.0012(12)
C42 0.0404(15) 0.0303(13) 0.0445(16) -0.0076(12) 0.0208(13) -0.0102(11)
C43 0.0459(16) 0.0290(13) 0.0446(16) 0.0063(12) 0.0212(13) 0.0011(12)
C44 0.0423(15) 0.0335(14) 0.0344(14) 0.0034(12) 0.0062(12) -0.0115(12)
C51 0.0391(15) 0.0332(14) 0.0399(15) -0.0036(12) 0.0173(12) -0.0086(11)
C52 0.0418(16) 0.0409(16) 0.0412(16) 0.0006(13) 0.0093(13) -0.0083(13)
C53 0.0382(15) 0.0400(16) 0.0478(17) 0.0074(13) 0.0109(13) -0.0019(12)
C54 0.0373(14) 0.0317(14) 0.0416(15) 0.0023(12) 0.0158(12) -0.0028(11)
N2AA 0.0384(12) 0.0308(11) 0.0370(12) -0.0008(10) 0.0129(10) -0.0071(9)
N2 0.0384(12) 0.0265(11) 0.0403(13) -0.0021(9) 0.0148(10) -0.0038(9)
N3 0.0424(13) 0.0270(11) 0.0360(12) -0.0010(9) 0.0124(10) -0.0075(9)
N1AA 0.0377(12) 0.0271(11) 0.0404(13) -0.0007(9) 0.0162(10) -0.0056(9)
Cl1A 0.0706(6) 0.0360(4) 0.0961(8) 0.0103(4) 0.0263(6) -0.0124(4)
Cl2A 0.0696(6) 0.0660(6) 0.0698(7) -0.0069(5) -0.0034(5) -0.0131(5)
Cl3 0.0534(5) 0.0651(6) 0.0960(8) -0.0014(6) 0.0021(5) 0.0105(5)
Cl0A 0.0788(7) 0.0411(5) 0.0929(8) -0.0205(5) 0.0270(6) -0.0207(4)
Cl7 0.0540(5) 0.0596(6) 0.1031(8) -0.0010(5) 0.0415(6) 0.0043(4)
Ni1 0.03596(19) 0.02526(18) 0.03487(19) -0.00204(14) 0.01303(14) -0.00609(13)
N1 0.0565(8) 0.0312(7) 0.0450(8) 0.0114(6) 0.0177(6) -0.0030(6)
Cl2 0.0912(8) 0.0467(5) 0.1035(9) -0.0207(5) 0.0475(7) -0.0027(5)
Cl4 0.0743(7) 0.0740(7) 0.1029(9) 0.0024(6) 0.0522(7) -0.0178(5)
O1 0.068(6) 0.047(5) 0.036(5) 0.013(4) 0.011(4) -0.011(5)
O2 0.056(6) 0.055(6) 0.043(5) 0.014(5) 0.011(4) 0.014(5)

_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
C1 C2 1.385(5) . ?
C1 C6 1.400(5) . ?
C1 C41 1.492(4) . ?
C2 H2 0.938(4) . ?
C2 C3 1.393(6) . ?
C3 H3 0.938(4) . ?
C3 C4 1.359(7) . ?
C4 H4 0.937(4) . ?
C4 C5 1.385(6) . ?
C5 H5 0.932(4) . ?
C5 C6 1.372(5) . ?
C6 H6 0.928(4) . ?
C7 C8 1.449(5) . ?
C7 C44 1.389(4) . ?
C7 N2AA 1.384(4) . ?
C8 C9 1.345(5) . ?
C8 Cl4 1.716(3) . ?
C9 C10 1.440(4) . ?
C9 Cl7 1.706(3) . ?
C10 C41 1.400(4) . ?
C10 N2AA 1.379(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.377(4) . ?
C11 C42 1.494(4) . ?
C12 H12 0.928(3) . ?
C12 C13 1.384(5) . ?
C13 H13 0.929(4) . ?
C13 C14 1.370(6) . ?
C14 H14 0.933(3) . ?
C14 C15 1.371(6) . ?
C15 H15 0.936(4) . ?
C15 C16 1.387(5) . ?
C16 H16 0.925(3) . ?
C17 C20 1.439(4) . ?
C17 C41 1.391(4) . ?
C17 N2 1.377(4) . ?
C18 C19 1.449(4) . ?
C18 C42 1.400(4) . ?
C18 N2 1.372(4) . ?
C19 C20 1.354(5) . ?
C19 Cl1A 1.704(3) . ?
C20 N1 1.716(3) . ?
C21 C22 1.384(5) . ?
C21 C26 1.392(5) . ?
C21 C43 1.493(4) . ?
C22 H22 0.929(4) . ?
C22 C23 1.387(6) . ?
C23 H23 0.935(4) . ?
C23 C24 1.372(8) . ?
C24 H24 0.932(4) . ?
C24 C25 1.372(7) . ?
C25 H25 0.927(4) . ?
C25 C26 1.387(6) . ?
C26 H26 0.934(4) . ?
C27 C28 1.456(4) . ?
C27 C43 1.396(4) . ?
C27 N3 1.377(4) . ?
C28 C29 1.337(5) . ?
C28 Cl2 1.712(3) . ?
C29 C30 1.444(4) . ?
C29 Cl0A 1.708(3) . ?
C30 C44 1.396(5) . ?
C30 N3 1.378(4) . ?
C31 H31 0.932(4) . ?
C31 C32 1.392(5) . ?
C31 C36 1.387(5) . ?
C32 H32 0.928(4) . ?
C32 C33 1.375(7) . ?
C33 H33 0.927(4) . ?
C33 C34 1.359(7) . ?
C34 H34 0.932(4) . ?
C34 C35 1.399(5) . ?
C35 H35 0.924(4) . ?
C35 C36 1.377(5) . ?
C36 C44 1.496(4) . ?
C42 C51 1.388(4) . ?
C43 C54 1.394(4) . ?
C51 C52 1.444(4) . ?
C51 N1AA 1.393(4) . ?
C52 C53 1.341(5) . ?
C52 Cl2A 1.717(3) . ?
C53 C54 1.455(4) . ?
C53 Cl3 1.704(3) . ?
C54 N1AA 1.373(4) . ?
N2AA Ni1 1.906(2) . ?
N2 Ni1 1.912(2) . ?
N3 Ni1 1.911(2) . ?
N1AA Ni1 1.905(2) . ?
N1 O1 1.175(10) . ?
N1 O2 1.019(11) . ?

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
C2 C1 C6 119.0(3) . . ?
C2 C1 C41 120.7(3) . . ?
C6 C1 C41 120.2(3) . . ?
C1 C2 H2 120.0(4) . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.3(4) . . ?
C2 C3 H3 118.7(5) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 120.5(4) . . ?
C3 C4 H4 120.2(5) . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 119.8(5) . . ?
C4 C5 H5 119.7(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 120.1(4) . . ?
C1 C6 H6 119.7(4) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 120.1(4) . . ?
C44 C7 C8 127.0(3) . . ?
N2AA C7 C8 108.0(3) . . ?
N2AA C7 C44 123.6(3) . . ?
C7 C8 Cl4 128.5(3) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 Cl4 123.7(3) . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 Cl7 123.7(3) . . ?
C10 C9 Cl7 128.5(3) . . ?
C41 C10 C9 127.0(3) . . ?
N2AA C10 C9 108.7(3) . . ?
N2AA C10 C41 124.2(3) . . ?
C12 C11 C42 120.8(3) . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C42 120.1(3) . . ?
C11 C12 H12 119.8(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9(3) . . ?
C12 C13 H13 119.5(4) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.4(4) . . ?
C13 C14 H14 119.2(4) . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.8(4) . . ?
C14 C15 H15 120.1(4) . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.3(4) . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 119.3(3) . . ?
C15 C16 H16 120.7(4) . . ?
C41 C17 C20 126.3(3) . . ?
N2 C17 C20 108.4(3) . . ?
N2 C17 C41 123.3(3) . . ?
C42 C18 C19 127.3(3) . . ?
N2 C18 C19 108.7(3) . . ?
N2 C18 C42 124.0(3) . . ?
C18 C19 Cl1A 128.1(3) . . ?
C20 C19 C18 106.9(3) . . ?
C20 C19 Cl1A 124.6(3) . . ?
C17 C20 N1 127.2(3) . . ?
C19 C20 C17 107.8(3) . . ?
C19 C20 N1 124.8(2) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 C43 120.4(3) . . ?
C26 C21 C43 120.3(3) . . ?
C21 C22 H22 119.9(4) . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.5(4) . . ?
C22 C23 H23 119.6(5) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5(5) . . ?
C23 C24 H24 119.8(6) . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.3(6) . . ?
C24 C25 H25 119.7(5) . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.3(5) . . ?
C21 C26 H26 119.8(4) . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8(4) . . ?
C43 C27 C28 126.4(3) . . ?
N3 C27 C28 108.0(3) . . ?
N3 C27 C43 124.4(3) . . ?
C27 C28 Cl2 128.8(3) . . ?
C29 C28 C27 107.4(3) . . ?
C29 C28 Cl2 123.8(2) . . ?
C28 C29 C30 108.2(3) . . ?
C28 C29 Cl0A 122.4(3) . . ?
C30 C29 Cl0A 129.2(3) . . ?
C44 C30 C29 127.0(3) . . ?
N3 C30 C29 108.1(3) . . ?
N3 C30 C44 124.9(3) . . ?
C32 C31 H31 120.0(4) . . ?
C36 C31 H31 119.8(3) . . ?
C36 C31 C32 120.2(4) . . ?
C31 C32 H32 120.6(5) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 119.4(4) . . ?
C32 C33 H33 119.7(5) . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 120.1(5) . . ?
C33 C34 H34 120.6(4) . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 118.9(5) . . ?
C34 C35 H35 120.3(4) . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.7(3) . . ?
C31 C36 C44 120.6(3) . . ?
C35 C36 C31 119.2(3) . . ?
C35 C36 C44 120.2(3) . . ?
C10 C41 C1 119.5(3) . . ?
C17 C41 C1 120.4(3) . . ?
C17 C41 C10 119.9(3) . . ?
C18 C42 C11 119.1(3) . . ?
C51 C42 C11 120.7(3) . . ?
C51 C42 C18 119.9(3) . . ?
C27 C43 C21 120.2(3) . . ?
C54 C43 C21 119.6(3) . . ?
C54 C43 C27 120.0(3) . . ?
C7 C44 C30 120.2(3) . . ?
C7 C44 C36 120.3(3) . . ?
C30 C44 C36 119.3(3) . . ?
C42 C51 C52 126.8(3) . . ?
C42 C51 N1AA 123.5(3) . . ?
N1AA C51 C52 107.9(3) . . ?
C51 C52 Cl2A 127.8(3) . . ?
C53 C52 C51 108.0(3) . . ?
C53 C52 Cl2A 124.1(3) . . ?
C52 C53 C54 107.1(3) . . ?
C52 C53 Cl3 123.3(3) . . ?
C54 C53 Cl3 129.4(3) . . ?
C43 C54 C53 126.8(3) . . ?
N1AA C54 C43 124.2(3) . . ?
N1AA C54 C53 108.9(3) . . ?
C7 N2AA Ni1 124.3(2) . . ?
C10 N2AA C7 107.2(2) . . ?
C10 N2AA Ni1 126.62(19) . . ?
C17 N2 Ni1 123.87(19) . . ?
C18 N2 C17 107.4(2) . . ?
C18 N2 Ni1 126.8(2) . . ?
C27 N3 C30 107.8(2) . . ?
C27 N3 Ni1 124.48(19) . . ?
C30 N3 Ni1 126.3(2) . . ?
C51 N1AA Ni1 123.6(2) . . ?
C54 N1AA C51 107.0(2) . . ?
C54 N1AA Ni1 127.72(19) . . ?
N2AA Ni1 N2 90.23(10) . . ?
N2AA Ni1 N3 90.65(10) . . ?
N3 Ni1 N2 171.45(10) . . ?
N1AA Ni1 N2AA 172.30(10) . . ?
N1AA Ni1 N2 90.13(10) . . ?
N1AA Ni1 N3 90.14(10) . . ?
O1 N1 C20 96.6(5) . . ?
O2 N1 C20 106.2(5) . . ?
O2 N1 O1 149.3(7) . . ?

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
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C1 C6 C5 1.8(6) . . . . ?
C2 C1 C41 C10 -71.8(4) . . . . ?
C2 C1 C41 C17 113.4(4) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 -2.4(6) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C6 C1 C41 C10 105.9(4) . . . . ?
C6 C1 C41 C17 -68.9(4) . . . . ?
C7 C8 C9 C10 -2.6(4) . . . . ?
C7 C8 C9 Cl7 179.7(2) . . . . ?
C8 C7 C44 C30 173.0(3) . . . . ?
C8 C7 C44 C36 -1.6(5) . . . . ?
C8 C7 N2AA C10 -8.0(3) . . . . ?
C8 C7 N2AA Ni1 157.2(2) . . . . ?
C8 C9 C10 C41 178.9(3) . . . . ?
C8 C9 C10 N2AA -2.3(4) . . . . ?
C9 C10 C41 C1 -16.3(5) . . . . ?
C9 C10 C41 C17 158.6(3) . . . . ?
C9 C10 N2AA C7 6.4(3) . . . . ?
C9 C10 N2AA Ni1 -158.3(2) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C42 C51 C52 -5.2(5) . . . . ?
C11 C42 C51 N1AA -168.4(3) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
C12 C11 C42 C18 -107.9(4) . . . . ?
C12 C11 C42 C51 66.5(4) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C16 C11 C12 C13 1.3(6) . . . . ?
C16 C11 C42 C18 71.5(4) . . . . ?
C16 C11 C42 C51 -114.1(4) . . . . ?
C17 C20 N1 O1 -53.4(6) . . . . ?
C17 C20 N1 O2 147.4(7) . . . . ?
C18 C19 C20 C17 4.6(3) . . . . ?
C18 C19 C20 N1 -170.7(2) . . . . ?
C18 C42 C51 C52 169.2(3) . . . . ?
C18 C42 C51 N1AA 6.0(4) . . . . ?
C19 C18 C42 C11 19.3(5) . . . . ?
C19 C18 C42 C51 -155.2(3) . . . . ?
C19 C18 N2 C17 -6.2(3) . . . . ?
C19 C18 N2 Ni1 158.7(2) . . . . ?
C19 C20 N1 O1 121.0(6) . . . . ?
C19 C20 N1 O2 -38.3(7) . . . . ?
C20 C17 C41 C1 2.4(5) . . . . ?
C20 C17 C41 C10 -172.3(3) . . . . ?
C20 C17 N2 C18 9.0(3) . . . . ?
C20 C17 N2 Ni1 -156.4(2) . . . . ?
C21 C22 C23 C24 -2.1(8) . . . . ?
C21 C43 C54 C53 -18.1(5) . . . . ?
C21 C43 C54 N1AA 166.2(3) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
C22 C21 C43 C27 104.9(4) . . . . ?
C22 C21 C43 C54 -80.5(4) . . . . ?
C22 C23 C24 C25 2.0(9) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
C26 C21 C43 C27 -76.1(5) . . . . ?
C26 C21 C43 C54 98.5(4) . . . . ?
C27 C28 C29 C30 3.9(4) . . . . ?
C27 C28 C29 Cl0A -179.4(2) . . . . ?
C27 C43 C54 C53 156.5(3) . . . . ?
C27 C43 C54 N1AA -19.3(5) . . . . ?
C28 C27 C43 C21 3.6(5) . . . . ?
C28 C27 C43 C54 -170.9(3) . . . . ?
C28 C27 N3 C30 7.0(3) . . . . ?
C28 C27 N3 Ni1 -159.8(2) . . . . ?
C28 C29 C30 C44 179.7(3) . . . . ?
C28 C29 C30 N3 0.3(4) . . . . ?
C29 C30 C44 C7 -159.7(3) . . . . ?
C29 C30 C44 C36 14.9(5) . . . . ?
C29 C30 N3 C27 -4.6(3) . . . . ?
C29 C30 N3 Ni1 161.8(2) . . . . ?
C31 C32 C33 C34 -1.0(8) . . . . ?
C31 C36 C44 C7 71.5(5) . . . . ?
C31 C36 C44 C30 -103.1(4) . . . . ?
C32 C31 C36 C35 -1.7(6) . . . . ?
C32 C31 C36 C44 177.9(4) . . . . ?
C32 C33 C34 C35 -0.6(8) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C34 C35 C36 C44 -179.5(4) . . . . ?
C35 C36 C44 C7 -108.8(4) . . . . ?
C35 C36 C44 C30 76.6(4) . . . . ?
C36 C31 C32 C33 2.2(7) . . . . ?
C41 C1 C2 C3 178.1(3) . . . . ?
C41 C1 C6 C5 -175.9(3) . . . . ?
C41 C10 N2AA C7 -174.7(3) . . . . ?
C41 C10 N2AA Ni1 20.6(4) . . . . ?
C41 C17 C20 C19 155.5(3) . . . . ?
C41 C17 C20 N1 -29.3(5) . . . . ?
C41 C17 N2 C18 -155.7(3) . . . . ?
C41 C17 N2 Ni1 38.9(4) . . . . ?
C42 C11 C12 C13 -179.3(3) . . . . ?
C42 C11 C16 C15 179.0(4) . . . . ?
C42 C18 C19 C20 179.4(3) . . . . ?
C42 C18 C19 Cl1A 6.6(5) . . . . ?
C42 C18 N2 C17 175.2(3) . . . . ?
C42 C18 N2 Ni1 -19.9(4) . . . . ?
C42 C51 C52 C53 -154.7(3) . . . . ?
C42 C51 C52 Cl2A 29.1(5) . . . . ?
C42 C51 N1AA C54 156.8(3) . . . . ?
C42 C51 N1AA Ni1 -36.8(4) . . . . ?
C43 C21 C22 C23 179.4(4) . . . . ?
C43 C21 C26 C25 -177.6(4) . . . . ?
C43 C27 C28 C29 161.0(3) . . . . ?
C43 C27 C28 Cl2 -20.6(5) . . . . ?
C43 C27 N3 C30 -161.1(3) . . . . ?
C43 C27 N3 Ni1 32.2(4) . . . . ?
C43 C54 N1AA C51 -179.1(3) . . . . ?
C43 C54 N1AA Ni1 15.2(4) . . . . ?
C44 C7 C8 C9 -160.6(3) . . . . ?
C44 C7 C8 Cl4 21.7(5) . . . . ?
C44 C7 N2AA C10 159.8(3) . . . . ?
C44 C7 N2AA Ni1 -35.1(4) . . . . ?
C44 C30 N3 C27 176.0(3) . . . . ?
C44 C30 N3 Ni1 -17.6(4) . . . . ?
C51 C52 C53 C54 -7.6(4) . . . . ?
C51 C52 C53 Cl3 176.6(2) . . . . ?
C52 C51 N1AA C54 -9.0(3) . . . . ?
C52 C51 N1AA Ni1 157.3(2) . . . . ?
C52 C53 C54 C43 -174.2(3) . . . . ?
C52 C53 C54 N1AA 2.1(4) . . . . ?
C53 C54 N1AA C51 4.4(3) . . . . ?
C53 C54 N1AA Ni1 -161.2(2) . . . . ?
N2AA C7 C8 C9 6.6(4) . . . . ?
N2AA C7 C8 Cl4 -171.1(2) . . . . ?
N2AA C7 C44 C30 7.6(5) . . . . ?
N2AA C7 C44 C36 -166.9(3) . . . . ?
N2AA C10 C41 C1 165.1(3) . . . . ?
N2AA C10 C41 C17 -20.1(5) . . . . ?
N2 C17 C20 C19 -8.5(3) . . . . ?
N2 C17 C20 N1 166.6(2) . . . . ?
N2 C17 C41 C1 164.3(3) . . . . ?
N2 C17 C41 C10 -10.5(4) . . . . ?
N2 C18 C19 C20 0.9(3) . . . . ?
N2 C18 C19 Cl1A -171.9(2) . . . . ?
N2 C18 C42 C11 -162.4(3) . . . . ?
N2 C18 C42 C51 23.1(4) . . . . ?
N3 C27 C28 C29 -6.8(4) . . . . ?
N3 C27 C28 Cl2 171.6(3) . . . . ?
N3 C27 C43 C21 169.5(3) . . . . ?
N3 C27 C43 C54 -5.1(5) . . . . ?
N3 C30 C44 C7 19.6(5) . . . . ?
N3 C30 C44 C36 -165.8(3) . . . . ?
N1AA C51 C52 C53 10.6(3) . . . . ?
N1AA C51 C52 Cl2A -165.6(2) . . . . ?
Cl1A C19 C20 C17 177.7(2) . . . . ?
Cl1A C19 C20 N1 2.4(4) . . . . ?
Cl2A C52 C53 C54 168.7(2) . . . . ?
Cl2A C52 C53 Cl3 -7.1(4) . . . . ?
Cl3 C53 C54 C43 1.3(5) . . . . ?
Cl3 C53 C54 N1AA 177.6(2) . . . . ?
Cl0A C29 C30 C44 3.3(5) . . . . ?
Cl0A C29 C30 N3 -176.1(2) . . . . ?
Cl7 C9 C10 C41 -3.6(5) . . . . ?
Cl7 C9 C10 N2AA 175.2(2) . . . . ?
Cl2 C28 C29 C30 -174.7(2) . . . . ?
Cl2 C28 C29 Cl0A 2.0(5) . . . . ?
Cl4 C8 C9 C10 175.3(2) . . . . ?
Cl4 C8 C9 Cl7 -2.4(5) . . . . ?


_vrf_PLAT075_I                   
;
PROBLEM: Occupancy         2. greater than 1.0 for ......         N1       
RESPONSE: Spectroscopic characterisation (UV-Vis, 1H NMR and Mass spectroscopic data) and electrochemical redox potentials clearly reveal the presence of nitro substituent in the structure.  
;

_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    shelxl.res created by SHELXL-2014/7

TITL SHELXL OLEX2: imported from CIF
CELL 0.71073 14.4707 27.1087 10.802 90 110.527 90
ZERR 4 0.0009 0.0015 0.0006 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Ni O
DISP C 0.003 0.002
DISP Cl 0.148 0.159
DISP H 0 0
DISP N 0.006 0.003
DISP Ni 0.339 1.112
UNIT 176 80 28 24 4 2
 
L.S. 20
PLAN  5
SIZE 0.3 0.25 0.2
TEMP 20(2)
MORE -1
BOND $H
CONF
fmap 2 53
acta 52
OMIT 0 7 3
OMIT 0 7 4
OMIT 1 10 3
OMIT 6 11 0
OMIT 2 8 2
OMIT 3 6 2
OMIT 0 17 1
OMIT -1 6 4
OMIT 2 13 0
OMIT 1 1 0
OMIT -2 12 1
OMIT 1 6 3
OMIT -2 8 5
OMIT 0 15 1
OMIT -6 5 3
OMIT -1 4 4
OMIT -3 1 4
OMIT 4 4 3
OMIT 5 8 1
OMIT -3 5 2
OMIT 2 11 2
REM <olex2.extras>
REM <HklSrc "%.\\shelxl.hkl">
REM </olex2.extras>
 
WGHT    0.083200    3.887000
FVAR       0.92303
C1    1    0.967989    0.724019    0.049841    11.00000    0.04541    0.03492 =
         0.04757    0.00118    0.01038   -0.00195
C2    1    0.903029    0.712339   -0.075241    11.00000    0.04980    0.04706 =
         0.04799   -0.00212    0.00904   -0.01267
H2    2   10.913800   10.684200    9.881101    11.00000   10.06100
C3    1    0.821094    0.742181   -0.134978    11.00000    0.05026    0.07119 =
         0.05635    0.01170    0.00024   -0.01316
H3    2   10.778900   10.734399    9.779200    11.00000   10.07600
C4    1    0.802308    0.781741   -0.070226    11.00000    0.04934    0.06642 =
         0.08505    0.02138    0.01648    0.00799
H4    2   10.746799   10.801500    9.889000    11.00000   10.08300
C5    1    0.866359    0.793522    0.055296    11.00000    0.06341    0.05045 =
         0.07728    0.00116    0.02489    0.00938
H5    2   10.852500   10.820301   10.100101    11.00000   10.07700
C6    1    0.949358    0.765628    0.114150    11.00000    0.05395    0.04508 =
         0.05508   -0.00568    0.01263    0.00268
H6    2   10.993600   10.774399   10.196700    11.00000   10.06400
C7    1    1.065196    0.567761    0.233431    11.00000    0.03991    0.03841 =
         0.03645   -0.00262    0.01197   -0.01053
C8    1    0.968362    0.582163    0.231814    11.00000    0.04452    0.04634 =
         0.04767   -0.00448    0.01837   -0.01484
C9    1    0.952229    0.628839    0.187344    11.00000    0.03918    0.04634 =
         0.05009   -0.00731    0.01854   -0.00557
C10   1    1.039714    0.645701    0.165789    11.00000    0.03914    0.03495 =
         0.03608   -0.00610    0.01124   -0.00387
C11   1    1.460002    0.756825    0.433366    11.00000    0.04507    0.03154 =
         0.04695   -0.00897    0.01836   -0.01003
C12   1    1.544056    0.769149    0.405289    11.00000    0.04625    0.04300 =
         0.06218   -0.01423    0.02634   -0.01233
H12   2   11.562500   10.750000   10.346600    11.00000   10.05900
C13   1    1.601464    0.808993    0.467209    11.00000    0.05264    0.05090 =
         0.07076   -0.01191    0.02237   -0.02131
H13   2   11.657201   10.816900   10.447499    11.00000   10.07100
C14   1    1.576154    0.836408    0.557023    11.00000    0.07618    0.04477 =
         0.06406   -0.01580    0.02065   -0.02597
H14   2   11.616000   10.862901   10.599000    11.00000   10.07500
C15   1    1.492398    0.825135    0.582979    11.00000    0.10272    0.04922 =
         0.06801   -0.02638    0.04833   -0.02075
H15   2   11.474799   10.843901   10.644000    11.00000   10.08300
C16   1    1.433974    0.785414    0.521273    11.00000    0.06968    0.04375 =
         0.06382   -0.01363    0.04004   -0.01627
H16   2   11.377000   10.778000   10.537900    11.00000   10.06600
C17   1    1.150076    0.708986    0.142619    11.00000    0.04440    0.02877 =
         0.03865   -0.00314    0.01649   -0.00262
C18   1    1.305376    0.721693    0.271453    11.00000    0.04482    0.02650 =
         0.04697   -0.00227    0.02402   -0.00398
C19   1    1.270456    0.766482    0.196297    11.00000    0.04946    0.02817 =
         0.05838   -0.00061    0.02774   -0.00366
C20   1    1.177277    0.757475    0.113365    11.00000    0.05122    0.02999 =
         0.04591    0.00207    0.02232    0.00162
C21   1    1.526861    0.511777    0.279262    11.00000    0.04954    0.03352 =
         0.05951    0.00211    0.02657    0.00211
C22   1    1.572456    0.520017    0.187885    11.00000    0.06172    0.05127 =
         0.07478    0.00725    0.03917   -0.00054
H22   2   11.550200   10.545200   10.126201    11.00000   10.07000
C23   1    1.651907    0.490904    0.190238    11.00000    0.07303    0.07930 =
         0.10723    0.00200    0.05900    0.00556
H23   2   11.680800   10.495500   10.126101    11.00000   10.09500
C24   1    1.687930    0.455054    0.284604    11.00000    0.06508    0.06965 =
         0.12974   -0.00790    0.04506    0.01749
H24   2   11.742300   10.436299   10.285999    11.00000   10.10300
C25   1    1.643390    0.446660    0.375828    11.00000    0.08924    0.05220 =
         0.08603    0.00862    0.02804    0.03038
H25   2   11.668101   10.422500   10.439699    11.00000   10.09200
C26   1    1.562125    0.474497    0.372594    11.00000    0.08043    0.04299 =
         0.06783    0.01315    0.03772    0.01723
H26   2   11.530399   10.467900   10.432599    11.00000   10.07400
C27   1    1.346032    0.524271    0.230066    11.00000    0.04799    0.02744 =
         0.04008    0.00046    0.01829   -0.00274
C28   1    1.317646    0.474314    0.182498    11.00000    0.05938    0.02858 =
         0.05164   -0.00398    0.01989   -0.00188
C29   1    1.226736    0.466617    0.183701    11.00000    0.05733    0.02762 =
         0.04211   -0.00357    0.01191   -0.00942
C30   1    1.192181    0.511925    0.222822    11.00000    0.04441    0.03131 =
         0.03416    0.00153    0.00694   -0.00839
C31   1    0.957156    0.463826    0.131638    11.00000    0.05631    0.06228 =
         0.05078   -0.00173    0.01148   -0.02370
H31   2   10.940300   10.482900   10.055100    11.00000   10.07000
C32   1    0.901061    0.422559    0.135869    11.00000    0.06001    0.07086 =
         0.07826   -0.01978    0.02154   -0.03358
H32   2   10.848901   10.412700   10.061501    11.00000   10.08600
C33   1    0.923887    0.395499    0.250405    11.00000    0.07781    0.04959 =
         0.10498   -0.00717    0.04656   -0.02771
H33   2   10.887100   10.367701   10.252300    11.00000   10.09100
C34   1    1.001982    0.408479    0.358922    11.00000    0.07631    0.05166 =
         0.09488    0.02759    0.03540   -0.00873
H34   2   11.016700   10.390901   10.437599    11.00000   10.08700
C35   1    1.060452    0.449123    0.354914    11.00000    0.05777    0.04745 =
         0.05878    0.01173    0.01265   -0.01095
H35   2   11.113701   10.457800   10.428700    11.00000   10.06800
C36   1    1.038109    0.476777    0.241232    11.00000    0.04617    0.03761 =
         0.04802    0.00201    0.01453   -0.01281
C41   1    1.054614    0.691830    0.117662    11.00000    0.04068    0.03442 =
         0.04039   -0.00578    0.01137   -0.00121
C42   1    1.398077    0.713532    0.368381    11.00000    0.04037    0.03029 =
         0.04454   -0.00763    0.02076   -0.01018
C43   1    1.441892    0.543015    0.279211    11.00000    0.04588    0.02898 =
         0.04459    0.00627    0.02122    0.00111
C44   1    1.100886    0.520054    0.236166    11.00000    0.04232    0.03355 =
         0.03441    0.00343    0.00617   -0.01148
C51   1    1.434819    0.665875    0.394803    11.00000    0.03910    0.03321 =
         0.03991   -0.00362    0.01732   -0.00861
C52   1    1.534061    0.651716    0.474725    11.00000    0.04179    0.04093 =
         0.04124    0.00059    0.00928   -0.00828
C53   1    1.552068    0.607232    0.433697    11.00000    0.03824    0.04005 =
         0.04780    0.00737    0.01090   -0.00194
C54   1    1.459532    0.589403    0.338662    11.00000    0.03727    0.03167 =
         0.04161    0.00235    0.01581   -0.00275
N2AA  4    1.109816    0.608874    0.203101    11.00000    0.03835    0.03084 =
         0.03699   -0.00084    0.01292   -0.00712
N2    4    1.232568    0.686615    0.230195    11.00000    0.03842    0.02649 =
         0.04032   -0.00212    0.01481   -0.00384
N3    4    1.265149    0.546946    0.244137    11.00000    0.04235    0.02700 =
         0.03597   -0.00098    0.01239   -0.00746
N1AA  4    1.388408    0.624882    0.321520    11.00000    0.03772    0.02713 =
         0.04035   -0.00070    0.01622   -0.00560
CL1A  3    1.335535    0.818683    0.194454    11.00000    0.07060    0.03596 =
         0.09608    0.01025    0.02633   -0.01237
CL2A  3    1.615207    0.682791    0.606684    11.00000    0.06960    0.06600 =
         0.06976   -0.00689   -0.00342   -0.01306
CL3   3    1.663318    0.578211    0.496325    11.00000    0.05343    0.06510 =
         0.09595   -0.00138    0.00207    0.01047
CL0A  3    1.166049    0.411922    0.136080    11.00000    0.07881    0.04107 =
         0.09292   -0.02051    0.02700   -0.02071
CL7   3    0.846515    0.660700    0.168687    11.00000    0.05402    0.05956 =
         0.10309   -0.00098    0.04148    0.00428
NI1   5    1.248863    0.616745    0.250356    11.00000    0.03596    0.02526 =
         0.03487   -0.00204    0.01303   -0.00609
N1    4    1.109807    0.795975   -0.011830    12.00000    0.05649    0.03116 =
         0.04500    0.01141    0.01766   -0.00295
CL2   3    1.382655    0.431703    0.129193    11.00000    0.09120    0.04666 =
         0.10351   -0.02072    0.04749   -0.00273
CL4   3    0.886802    0.548808    0.281626    11.00000    0.07430    0.07395 =
         0.10290    0.00241    0.05219   -0.01783
O1    6    1.097250    0.767548   -0.098323    10.25000    0.06846    0.04653 =
         0.03568    0.01325    0.01106   -0.01061
O2    6    1.125925    0.830970    0.023568    10.25000    0.05644    0.05502 =
         0.04320    0.01392    0.01107    0.01415
HKLF 4
 
REM  SHELXL OLEX2: imported from CIF
REM R1 =  0.0534 for    7246 Fo > 4sig(Fo)  and  0.0752 for all    9684 data
REM    532 parameters refined using      0 restraints
 
END  
     
WGHT      0.0834      3.8686 

REM Highest difference peak  0.956,  deepest hole -0.501,  1-sigma level  0.076
Q1    1   1.5606  0.6947  0.6533  11.00000  0.05    0.96
Q2    1   1.6865  0.6797  0.5771  11.00000  0.05    0.95
Q3    1   1.3991  0.4007  0.2260  11.00000  0.05    0.72
Q4    1   1.1462  0.7814  0.0228  11.00000  0.05    0.70
Q5    1   1.3996  0.4458  0.0412  11.00000  0.05    0.65

REM The information below was added by Olex2.
REM
REM R1 = 0.0534 for 7246 Fo > 4sig(Fo) and 0.0752 for all 9684 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.96, deepest hole -0.50
REM Mean Shift 0, Max Shift -0.001.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0752
REM R1_gt = 0.0534
REM wR_ref = 0.1618
REM GOOF = 1.046
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 9684
REM Reflections_gt = 7246
REM Parameters = n/a
REM Hole = -0.50
REM Peak = 0.96
REM Flack = n/a

;
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/hexane'
####################################################################### 
# 
# 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_ups2185
_audit_block_doi                 10.5517/cc141d7t
_database_code_depnum_ccdc_archive 'CCDC 1044025'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_audit_creation_date             2015-04-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            Ni-octachloroporphyrin
_chemical_name_systematic        
;
 2,3,7,8,12,13,17,18-Octachloroporphyrinato nickel(II)
;
_chemical_formula_moiety         'C44 H20 Cl8 N4 Ni'
_chemical_formula_sum            'C44 H20 Cl8 N4 Ni'
_chemical_formula_weight         946.95
_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 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 '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                   14.5050(10)
_cell_length_b                   27.0592(17)
_cell_length_c                   10.7278(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.70
_cell_angle_gamma                90
_cell_volume                     3912.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34311
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_process_details   
;
 North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Greenish-purple
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34311
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3281
_reflns_number_total             5467
_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_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.896
_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)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Uiso: H1(0.063) H25(0.058) H5(0.066) H18(0.069) H37(0.079) H17(0.093)
 H14(0.065) H40(0.052) H36(0.062) H15(0.088) H39(0.061) H28(0.063) H26(0.064)
 H29(0.055) H4(0.08) H2(0.086) H3(0.088)
 Fixed X: H1(0.4552) H25(1.0947) H5(0.4695) H18(1.064) H37(0.523901)
 H17(1.152) H14(0.8847) H40(0.4387) H36(0.623001) H15(0.978999) H39(0.3457)
 H28(1.153001) H26(1.231) H29(1.0116) H4(0.3318) H2(0.320301) H3(0.2625)
 Fixed Y: H1(0.5451) H25(0.687901) H5(0.466599) H18(0.480599) H37(0.844)
 H17(0.4081) H14(0.4558) H40(0.7502) H36(0.777599) H15(0.386499) H39(0.8177)
 H28(0.818801) H26(0.7383) H29(0.7719) H4(0.4224) H2(0.4976) H3(0.4353)
 Fixed Z: H1(0.879499) H25(1.1164) H5(0.568901) H18(0.946899) H37(0.353001)
 H17(0.936999) H14(0.5669) H40(0.651801) H36(0.4599) H15(0.561301)
 H39(0.551301) H28(0.8834) H26(1.214399) H29(0.7886) H4(0.560201) H2(0.8751)
 H3(0.7162)
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C16(H16), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.75363(4) 0.61636(2) 0.74872(5) 0.03141(15) Uani 1 1 d . . . . .
Cl5 Cl 1.11392(9) 0.54612(4) 0.71596(14) 0.0644(4) Uani 1 1 d . . . . .
C1 C 0.4305(3) 0.52041(16) 0.8147(5) 0.0535(12) Uani 1 1 d . . . . .
H1 H 0.4552 0.5451 0.8795 0.063 Uiso 1 1 d . . . . .
Cl2 Cl 0.33700(9) 0.57820(4) 0.49947(14) 0.0669(4) Uani 1 1 d . . . . .
Cl4 Cl 0.83709(10) 0.41142(4) 0.86925(13) 0.0614(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38574(9) 0.68232(4) 0.38683(12) 0.0609(4) Uani 1 1 d . . . . .
C25 C 1.1036(3) 0.71413(14) 1.0685(4) 0.0470(12) Uani 1 1 d . . . . .
H25 H 1.0947 0.6879 1.1164 0.058 Uiso 1 1 d . . . . .
Cl3 Cl 0.61980(10) 0.43187(4) 0.87500(14) 0.0632(4) Uani 1 1 d . . . . .
C5 C 0.4374(4) 0.47443(15) 0.6274(5) 0.0551(13) Uani 1 1 d . . . . .
H5 H 0.4695 0.4666 0.5689 0.066 Uiso 1 1 d . . . . .
C18 C 1.0442(3) 0.46205(16) 0.8689(5) 0.0570(13) Uani 1 1 d . . . . .
H18 H 1.0640 0.4806 0.9469 0.069 Uiso 1 1 d . . . . .
Cl6 Cl 1.15568(9) 0.65883(4) 0.82064(14) 0.0608(3) Uani 1 1 d . . . . .
Cl7 Cl 0.89744(9) 0.79638(4) 1.01197(12) 0.0560(3) Uani 1 1 d . . . . .
N3 N 0.8934(2) 0.60811(10) 0.7939(3) 0.0351(8) Uani 1 1 d . . . . .
C11 C 0.8095(3) 0.51085(12) 0.7782(4) 0.0339(9) Uani 1 1 d . . . . .
N1 N 0.6137(2) 0.62460(10) 0.6772(3) 0.0338(8) Uani 1 1 d . . . . .
C19 C 0.9369(3) 0.56618(13) 0.7650(4) 0.0381(10) Uani 1 1 d . . . . .
C30 C 0.8554(3) 0.70871(13) 0.8554(4) 0.0343(10) Uani 1 1 d . . . . .
N4 N 0.7708(2) 0.68614(10) 0.7682(3) 0.0344(8) Uani 1 1 d . . . . .
C8 C 0.6553(3) 0.52411(13) 0.7708(4) 0.0369(10) Uani 1 1 d . . . . .
N2 N 0.7372(2) 0.54656(10) 0.7565(3) 0.0341(8) Uani 1 1 d . . . . .
C20 C 1.0327(3) 0.57994(13) 0.7636(4) 0.0402(10) Uani 1 1 d . . . . .
C41 C 0.5667(3) 0.66583(13) 0.6029(4) 0.0337(9) Uani 1 1 d . . . . .
C23 C 0.9501(3) 0.69159(13) 0.8767(4) 0.0356(10) Uani 1 1 d . . . . .
C37 C 0.5083(5) 0.82638(16) 0.4160(5) 0.0683(15) Uani 1 1 d . . . . .
H37 H 0.5239 0.8440 0.3530 0.079 Uiso 1 1 d . . . . .
C33 C 0.6973(3) 0.72142(12) 0.7294(4) 0.0357(10) Uani 1 1 d . . . . .
C43 C 0.4497(3) 0.60689(13) 0.5631(4) 0.0381(10) Uani 1 1 d . . . . .
C17 C 1.0995(4) 0.42011(19) 0.8637(6) 0.0739(17) Uani 1 1 d . . . . .
H17 H 1.1520 0.4081 0.9370 0.093 Uiso 1 1 d . . . . .
C9 C 0.6841(3) 0.47402(13) 0.8221(4) 0.0397(10) Uani 1 1 d . . . . .
C44 C 0.5413(3) 0.58915(12) 0.6592(4) 0.0345(10) Uani 1 1 d . . . . .
C22 C 0.9631(3) 0.64502(13) 0.8279(4) 0.0345(10) Uani 1 1 d . . . . .
C35 C 0.5416(3) 0.75718(13) 0.5662(4) 0.0370(10) Uani 1 1 d . . . . .
C14 C 0.9396(4) 0.44798(15) 0.6429(5) 0.0549(13) Uani 1 1 d . . . . .
H14 H 0.8847 0.4558 0.5669 0.065 Uiso 1 1 d . . . . .
C40 C 0.4570(3) 0.76950(13) 0.5928(4) 0.0445(11) Uani 1 1 d . . . . .
H40 H 0.4387 0.7502 0.6518 0.052 Uiso 1 1 d . . . . .
C12 C 0.9003(3) 0.51869(13) 0.7631(4) 0.0357(10) Uani 1 1 d . . . . .
C34 C 0.6036(3) 0.71374(13) 0.6317(4) 0.0358(10) Uani 1 1 d . . . . .
C7 C 0.5596(3) 0.54316(13) 0.7215(4) 0.0364(10) Uani 1 1 d . . . . .
C31 C 0.8285(3) 0.75731(14) 0.8873(4) 0.0419(10) Uani 1 1 d . . . . .
C38 C 0.4253(4) 0.83728(15) 0.4420(5) 0.0564(14) Uani 1 1 d . . . . .
H38 H 0.3853 0.8637 0.3985 0.068 Uiso 1 1 calc R . . . .
C36 C 0.5675(4) 0.78571(15) 0.4784(5) 0.0535(12) Uani 1 1 d . . . . .
H36 H 0.6230 0.7776 0.4599 0.062 Uiso 1 1 d . . . . .
C10 C 0.7764(3) 0.46623(13) 0.8194(4) 0.0409(10) Uani 1 1 d . . . . .
C15 C 0.9975(4) 0.40684(17) 0.6391(6) 0.0724(17) Uani 1 1 d . . . . .
H15 H 0.9790 0.3865 0.5613 0.088 Uiso 1 1 d . . . . .
C32 C 0.7341(3) 0.76595(12) 0.8062(4) 0.0405(10) Uani 1 1 d . . . . .
C42 C 0.4664(3) 0.65165(13) 0.5210(4) 0.0404(11) Uani 1 1 d . . . . .
C39 C 0.4006(3) 0.80959(15) 0.5317(5) 0.0534(13) Uani 1 1 d . . . . .
H39 H 0.3457 0.8177 0.5513 0.061 Uiso 1 1 d . . . . .
C13 C 0.9625(3) 0.47497(13) 0.7585(4) 0.0417(10) Uani 1 1 d . . . . .
C16 C 1.0768(5) 0.39332(17) 0.7476(7) 0.0763(17) Uani 1 1 d . . . . .
H16 H 1.1153 0.3663 0.7438 0.092 Uiso 1 1 calc R . . . .
C21 C 1.0503(3) 0.62773(14) 0.8057(4) 0.0418(10) Uani 1 1 d . . . . .
C6 C 0.4742(3) 0.51214(13) 0.7216(4) 0.0398(10) Uani 1 1 d . . . . .
C24 C 1.0379(3) 0.72420(13) 0.9410(4) 0.0361(10) Uani 1 1 d . . . . .
C28 C 1.1385(4) 0.79347(15) 0.9303(5) 0.0526(12) Uani 1 1 d . . . . .
H28 H 1.1530 0.8188 0.8834 0.063 Uiso 1 1 d . . . . .
C26 C 1.1863(3) 0.74453(18) 1.1267(4) 0.0546(12) Uani 1 1 d . . . . .
H26 H 1.2310 0.7383 1.2144 0.064 Uiso 1 1 d . . . . .
C29 C 1.0552(3) 0.76441(14) 0.8741(4) 0.0465(11) Uani 1 1 d . . . . .
H29 H 1.0116 0.7719 0.7886 0.055 Uiso 1 1 d . . . . .
C27 C 1.2026(3) 0.78361(16) 1.0578(5) 0.0599(14) Uani 1 1 d . . . . .
H27 H 1.2578 0.8037 1.0977 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3558(4) 0.44722(17) 0.6248(6) 0.0685(16) Uani 1 1 d . . . . .
H4 H 0.3318 0.4224 0.5602 0.080 Uiso 1 1 d . . . . .
C2 C 0.3490(4) 0.4918(2) 0.8127(6) 0.0704(15) Uani 1 1 d . . . . .
H2 H 0.3203 0.4976 0.8751 0.086 Uiso 1 1 d . . . . .
C3 C 0.3130(4) 0.45546(19) 0.7164(7) 0.0729(16) Uani 1 1 d . . . . .
H3 H 0.2625 0.4353 0.7162 0.088 Uiso 1 1 d . . . . .
Cl8 Cl 0.66999(9) 0.81863(4) 0.81000(14) 0.0639(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0350(3) 0.0236(2) 0.0355(3) 0.0008(2) 0.0130(2) 0.0031(2)
Cl5 0.0619(8) 0.0598(7) 0.0869(9) -0.0055(6) 0.0455(8) 0.0115(6)
C1 0.054(3) 0.047(3) 0.066(3) -0.006(2) 0.029(3) 0.000(2)
Cl2 0.0453(7) 0.0553(7) 0.0783(8) -0.0018(6) -0.0026(7) -0.0113(5)
Cl4 0.0687(8) 0.0348(6) 0.0763(8) 0.0182(5) 0.0216(7) 0.0160(5)
Cl1 0.0556(8) 0.0567(7) 0.0531(7) 0.0084(5) 0.0000(6) 0.0114(6)
C25 0.052(3) 0.037(2) 0.048(3) 0.001(2) 0.014(2) 0.010(2)
Cl3 0.0794(9) 0.0386(6) 0.0820(9) 0.0185(6) 0.0422(8) 0.0025(6)
C5 0.076(4) 0.040(2) 0.061(3) -0.012(2) 0.039(3) -0.018(2)
C18 0.050(3) 0.059(3) 0.054(3) 0.004(2) 0.010(3) 0.022(2)
Cl6 0.0492(7) 0.0534(7) 0.0903(9) -0.0005(6) 0.0381(7) -0.0047(5)
Cl7 0.0666(8) 0.0416(6) 0.0568(7) -0.0166(5) 0.0195(7) -0.0037(5)
N3 0.039(2) 0.0282(16) 0.0395(18) 0.0029(14) 0.0163(17) 0.0068(14)
C11 0.040(2) 0.025(2) 0.032(2) -0.0001(16) 0.008(2) 0.0031(18)
N1 0.041(2) 0.0248(16) 0.0365(17) -0.0002(14) 0.0153(17) 0.0031(15)
C19 0.039(3) 0.036(2) 0.036(2) -0.0017(18) 0.010(2) 0.0089(19)
C30 0.038(3) 0.029(2) 0.036(2) 0.0029(17) 0.014(2) -0.0017(18)
N4 0.037(2) 0.0277(16) 0.0400(18) 0.0016(14) 0.0155(18) 0.0000(14)
C8 0.046(3) 0.031(2) 0.035(2) -0.0037(18) 0.017(2) -0.0018(19)
N2 0.0361(19) 0.0286(16) 0.0348(17) -0.0026(14) 0.0099(16) 0.0042(15)
C20 0.040(3) 0.038(2) 0.042(2) 0.0002(19) 0.015(2) 0.0089(19)
C41 0.034(2) 0.033(2) 0.038(2) 0.0054(18) 0.017(2) 0.0065(17)
C23 0.043(3) 0.031(2) 0.032(2) 0.0071(17) 0.013(2) 0.0042(18)
C37 0.105(5) 0.044(3) 0.066(3) 0.024(2) 0.043(4) 0.017(3)
C33 0.037(2) 0.0249(19) 0.048(2) 0.0039(18) 0.020(2) 0.0061(18)
C43 0.034(2) 0.034(2) 0.042(2) -0.0071(18) 0.009(2) 0.0036(18)
C17 0.056(3) 0.076(4) 0.086(4) 0.027(3) 0.021(3) 0.035(3)
C9 0.050(3) 0.029(2) 0.040(2) 0.0033(18) 0.017(2) -0.0004(19)
C44 0.041(3) 0.026(2) 0.041(2) -0.0064(17) 0.020(2) 0.0012(18)
C22 0.031(2) 0.035(2) 0.036(2) 0.0051(17) 0.009(2) -0.0018(18)
C35 0.042(2) 0.0235(19) 0.048(2) 0.0068(18) 0.020(2) 0.0089(18)
C14 0.056(3) 0.047(3) 0.060(3) -0.010(2) 0.019(3) 0.006(2)
C40 0.043(3) 0.039(2) 0.056(3) 0.009(2) 0.023(2) 0.0067(19)
C12 0.039(2) 0.028(2) 0.032(2) 0.0011(17) 0.005(2) 0.0057(18)
C34 0.039(3) 0.028(2) 0.045(2) 0.0060(17) 0.021(2) 0.0058(18)
C7 0.042(3) 0.030(2) 0.039(2) -0.0033(18) 0.018(2) -0.0001(19)
C31 0.046(3) 0.032(2) 0.047(2) -0.0036(19) 0.017(2) -0.0015(19)
C38 0.069(4) 0.039(3) 0.062(3) 0.015(2) 0.026(3) 0.026(2)
C36 0.063(3) 0.044(3) 0.069(3) 0.014(2) 0.043(3) 0.019(2)
C10 0.053(3) 0.029(2) 0.036(2) 0.0016(17) 0.012(2) 0.0075(19)
C15 0.081(4) 0.049(3) 0.092(4) -0.025(3) 0.036(4) 0.012(3)
C32 0.048(3) 0.024(2) 0.057(3) -0.0050(19) 0.029(2) 0.0014(18)
C42 0.044(3) 0.033(2) 0.040(2) -0.0013(18) 0.010(2) 0.0109(18)
C39 0.051(3) 0.040(2) 0.071(3) 0.011(2) 0.024(3) 0.013(2)
C13 0.044(3) 0.034(2) 0.046(2) 0.000(2) 0.015(2) 0.0053(19)
C16 0.082(4) 0.044(3) 0.111(5) -0.002(3) 0.045(4) 0.023(3)
C21 0.037(3) 0.044(2) 0.045(2) 0.006(2) 0.017(2) 0.004(2)
C6 0.045(3) 0.031(2) 0.048(2) 0.0014(19) 0.021(2) 0.0008(19)
C24 0.035(2) 0.033(2) 0.038(2) -0.0023(18) 0.010(2) 0.0034(18)
C28 0.053(3) 0.048(3) 0.062(3) -0.003(2) 0.028(3) -0.005(2)
C26 0.040(3) 0.058(3) 0.053(3) -0.006(2) 0.003(2) 0.010(2)
C29 0.049(3) 0.041(2) 0.043(2) 0.002(2) 0.009(2) -0.006(2)
C27 0.042(3) 0.055(3) 0.080(4) -0.022(3) 0.019(3) -0.005(2)
C4 0.080(4) 0.045(3) 0.073(3) -0.011(3) 0.020(4) -0.018(3)
C2 0.065(4) 0.078(4) 0.088(4) -0.006(3) 0.052(3) -0.003(3)
C3 0.061(4) 0.058(3) 0.106(5) -0.001(3) 0.039(4) -0.015(3)
Cl8 0.0636(8) 0.0320(6) 0.0933(9) -0.0116(6) 0.0258(8) 0.0108(5)

_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
Ni1 N3 1.916(3) . ?
Ni1 N1 1.898(3) . ?
Ni1 N4 1.906(3) . ?
Ni1 N2 1.909(3) . ?
Cl5 C20 1.711(4) . ?
C1 H1 0.935(4) . ?
C1 C6 1.385(6) . ?
C1 C2 1.408(7) . ?
Cl2 C43 1.708(4) . ?
Cl4 C10 1.707(4) . ?
Cl1 C42 1.698(4) . ?
C25 H25 0.913(4) . ?
C25 C24 1.375(5) . ?
C25 C26 1.396(6) . ?
Cl3 C9 1.698(4) . ?
C5 H5 0.933(5) . ?
C5 C6 1.396(6) . ?
C5 C4 1.385(7) . ?
C18 H18 0.926(5) . ?
C18 C17 1.403(6) . ?
C18 C13 1.375(6) . ?
Cl6 C21 1.699(4) . ?
Cl7 C31 1.708(4) . ?
N3 C19 1.387(5) . ?
N3 C22 1.371(5) . ?
C11 N2 1.382(5) . ?
C11 C12 1.401(6) . ?
C11 C10 1.429(5) . ?
N1 C41 1.394(4) . ?
N1 C44 1.383(5) . ?
C19 C20 1.445(6) . ?
C19 C12 1.387(5) . ?
C30 N4 1.380(5) . ?
C30 C23 1.386(6) . ?
C30 C31 1.448(5) . ?
N4 C33 1.376(5) . ?
C8 N2 1.392(5) . ?
C8 C9 1.465(5) . ?
C8 C7 1.389(5) . ?
C20 C21 1.362(5) . ?
C41 C34 1.393(5) . ?
C41 C42 1.447(6) . ?
C23 C22 1.404(5) . ?
C23 C24 1.492(5) . ?
C37 H37 0.921(5) . ?
C37 C38 1.364(7) . ?
C37 C36 1.404(6) . ?
C33 C34 1.391(5) . ?
C33 C32 1.446(5) . ?
C43 C44 1.429(5) . ?
C43 C42 1.345(5) . ?
C17 H17 0.928(5) . ?
C17 C16 1.372(8) . ?
C9 C10 1.366(6) . ?
C44 C7 1.391(5) . ?
C22 C21 1.449(6) . ?
C35 C40 1.399(6) . ?
C35 C34 1.489(5) . ?
C35 C36 1.373(6) . ?
C14 H14 0.929(5) . ?
C14 C15 1.405(6) . ?
C14 C13 1.370(6) . ?
C40 H40 0.932(4) . ?
C40 C39 1.371(5) . ?
C12 C13 1.500(5) . ?
C7 C6 1.496(6) . ?
C31 C32 1.344(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(6) . ?
C36 H36 0.925(5) . ?
C15 H15 0.952(5) . ?
C15 C16 1.350(7) . ?
C32 Cl8 1.711(4) . ?
C39 H39 0.922(5) . ?
C16 H16 0.9300 . ?
C24 C29 1.377(5) . ?
C28 H28 0.920(5) . ?
C28 C29 1.379(6) . ?
C28 C27 1.366(6) . ?
C26 H26 0.940(4) . ?
C26 C27 1.360(7) . ?
C29 H29 0.924(4) . ?
C27 H27 0.9300 . ?
C4 H4 0.935(5) . ?
C4 C3 1.362(8) . ?
C2 H2 0.923(5) . ?
C2 C3 1.381(8) . ?
C3 H3 0.912(5) . ?

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 Ni1 N3 171.51(14) . . ?
N1 Ni1 N4 90.28(13) . . ?
N1 Ni1 N2 90.09(13) . . ?
N4 Ni1 N3 90.26(13) . . ?
N4 Ni1 N2 171.34(14) . . ?
N2 Ni1 N3 90.66(13) . . ?
C6 C1 H1 120.0(5) . . ?
C6 C1 C2 120.4(4) . . ?
C2 C1 H1 119.6(5) . . ?
C24 C25 H25 121.6(4) . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 118.9(4) . . ?
C6 C5 H5 120.0(5) . . ?
C4 C5 H5 120.0(5) . . ?
C4 C5 C6 119.9(5) . . ?
C17 C18 H18 118.9(5) . . ?
C13 C18 H18 121.5(4) . . ?
C13 C18 C17 119.7(4) . . ?
C19 N3 Ni1 124.4(3) . . ?
C22 N3 Ni1 126.1(2) . . ?
C22 N3 C19 107.7(3) . . ?
N2 C11 C12 124.2(3) . . ?
N2 C11 C10 108.7(4) . . ?
C12 C11 C10 127.0(3) . . ?
C41 N1 Ni1 123.3(3) . . ?
C44 N1 Ni1 128.2(2) . . ?
C44 N1 C41 106.8(3) . . ?
N3 C19 C20 108.1(3) . . ?
C12 C19 N3 123.9(4) . . ?
C12 C19 C20 127.1(4) . . ?
N4 C30 C23 122.8(3) . . ?
N4 C30 C31 108.2(3) . . ?
C23 C30 C31 127.0(4) . . ?
C30 N4 Ni1 124.1(2) . . ?
C33 N4 Ni1 126.8(3) . . ?
C33 N4 C30 107.0(3) . . ?
N2 C8 C9 108.0(3) . . ?
C7 C8 N2 124.7(3) . . ?
C7 C8 C9 126.3(4) . . ?
C11 N2 Ni1 126.8(3) . . ?
C11 N2 C8 107.6(3) . . ?
C8 N2 Ni1 124.2(2) . . ?
C19 C20 Cl5 129.5(3) . . ?
C21 C20 Cl5 122.8(3) . . ?
C21 C20 C19 107.7(4) . . ?
N1 C41 C42 107.7(3) . . ?
C34 C41 N1 123.5(3) . . ?
C34 C41 C42 126.8(3) . . ?
C30 C23 C22 120.0(4) . . ?
C30 C23 C24 120.2(3) . . ?
C22 C23 C24 119.6(4) . . ?
C38 C37 H37 120.9(5) . . ?
C38 C37 C36 120.1(5) . . ?
C36 C37 H37 118.8(6) . . ?
N4 C33 C34 123.8(3) . . ?
N4 C33 C32 108.9(3) . . ?
C34 C33 C32 127.3(3) . . ?
C44 C43 Cl2 129.2(3) . . ?
C42 C43 Cl2 122.6(3) . . ?
C42 C43 C44 108.1(3) . . ?
C18 C17 H17 123.5(6) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 115.5(5) . . ?
C8 C9 Cl3 129.2(3) . . ?
C10 C9 Cl3 124.5(3) . . ?
C10 C9 C8 106.3(4) . . ?
N1 C44 C43 108.9(3) . . ?
N1 C44 C7 123.6(3) . . ?
C7 C44 C43 127.5(4) . . ?
N3 C22 C23 124.5(4) . . ?
N3 C22 C21 108.9(3) . . ?
C23 C22 C21 126.6(4) . . ?
C40 C35 C34 120.9(4) . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 C34 119.8(4) . . ?
C15 C14 H14 118.9(5) . . ?
C13 C14 H14 121.0(4) . . ?
C13 C14 C15 120.1(4) . . ?
C35 C40 H40 119.8(4) . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.9(4) . . ?
C11 C12 C13 119.1(3) . . ?
C19 C12 C11 120.6(3) . . ?
C19 C12 C13 120.0(4) . . ?
C41 C34 C35 121.0(3) . . ?
C33 C34 C41 119.6(3) . . ?
C33 C34 C35 119.3(3) . . ?
C8 C7 C44 120.1(4) . . ?
C8 C7 C6 120.2(3) . . ?
C44 C7 C6 119.4(3) . . ?
C30 C31 Cl7 128.1(3) . . ?
C32 C31 Cl7 124.1(3) . . ?
C32 C31 C30 107.7(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C36 H36 120.8(5) . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36 119.6(4) . . ?
C11 C10 Cl4 129.6(3) . . ?
C9 C10 Cl4 121.6(3) . . ?
C9 C10 C11 108.7(3) . . ?
C14 C15 H15 120.4(6) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 118.3(5) . . ?
C33 C32 Cl8 128.2(3) . . ?
C31 C32 C33 107.3(3) . . ?
C31 C32 Cl8 124.2(3) . . ?
C41 C42 Cl1 127.5(3) . . ?
C43 C42 Cl1 124.9(3) . . ?
C43 C42 C41 107.5(3) . . ?
C40 C39 H39 119.5(5) . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39 120.2(4) . . ?
C18 C13 C12 120.6(4) . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 C12 120.2(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C20 C21 Cl6 123.6(3) . . ?
C20 C21 C22 107.0(4) . . ?
C22 C21 Cl6 129.3(3) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 120.6(4) . . ?
C5 C6 C7 120.3(4) . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 C29 118.9(4) . . ?
C29 C24 C23 121.0(3) . . ?
C29 C28 H28 121.7(5) . . ?
C27 C28 H28 119.0(5) . . ?
C27 C28 C29 119.3(4) . . ?
C25 C26 H26 120.2(5) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.3(5) . . ?
C24 C29 C28 121.4(4) . . ?
C24 C29 H29 120.1(4) . . ?
C28 C29 H29 118.5(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C5 C4 H4 118.6(6) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 120.5(6) . . ?
C1 C2 H2 119.8(6) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 121.1(6) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 118.7(6) . . ?
C2 C3 H3 120.6(7) . . ?

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
Ni1 N3 C19 C20 157.5(3) . . . . ?
Ni1 N3 C19 C12 -33.0(5) . . . . ?
Ni1 N3 C22 C23 21.5(5) . . . . ?
Ni1 N3 C22 C21 -158.8(3) . . . . ?
Ni1 N1 C41 C34 -38.1(5) . . . . ?
Ni1 N1 C41 C42 156.9(3) . . . . ?
Ni1 N1 C44 C43 -160.3(3) . . . . ?
Ni1 N1 C44 C7 16.5(6) . . . . ?
Ni1 N4 C33 C34 -22.4(6) . . . . ?
Ni1 N4 C33 C32 157.4(3) . . . . ?
Cl5 C20 C21 Cl6 -1.9(5) . . . . ?
Cl5 C20 C21 C22 176.0(3) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
Cl2 C43 C44 N1 178.1(3) . . . . ?
Cl2 C43 C44 C7 1.4(6) . . . . ?
Cl2 C43 C42 Cl1 -9.0(6) . . . . ?
Cl2 C43 C42 C41 175.9(3) . . . . ?
C25 C24 C29 C28 2.4(6) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
Cl3 C9 C10 Cl4 0.5(6) . . . . ?
Cl3 C9 C10 C11 -176.0(3) . . . . ?
C5 C4 C3 C2 1.1(9) . . . . ?
C18 C17 C16 C15 -2.5(9) . . . . ?
Cl7 C31 C32 C33 -171.2(3) . . . . ?
Cl7 C31 C32 Cl8 3.1(6) . . . . ?
N3 C19 C20 Cl5 -171.8(3) . . . . ?
N3 C19 C20 C21 6.7(5) . . . . ?
N3 C19 C12 C11 6.3(6) . . . . ?
N3 C19 C12 C13 -167.7(4) . . . . ?
N3 C22 C21 Cl6 175.5(3) . . . . ?
N3 C22 C21 C20 -2.3(4) . . . . ?
C11 C12 C13 C18 -102.4(5) . . . . ?
C11 C12 C13 C14 78.9(5) . . . . ?
N1 C41 C34 C33 7.5(6) . . . . ?
N1 C41 C34 C35 -168.3(4) . . . . ?
N1 C41 C42 Cl1 -164.5(3) . . . . ?
N1 C41 C42 C43 10.5(5) . . . . ?
N1 C44 C7 C8 -20.7(6) . . . . ?
N1 C44 C7 C6 165.9(4) . . . . ?
C19 N3 C22 C23 -173.3(4) . . . . ?
C19 N3 C22 C21 6.5(4) . . . . ?
C19 C20 C21 Cl6 179.4(3) . . . . ?
C19 C20 C21 C22 -2.6(5) . . . . ?
C19 C12 C13 C18 71.6(6) . . . . ?
C19 C12 C13 C14 -107.1(5) . . . . ?
C30 N4 C33 C34 173.7(4) . . . . ?
C30 N4 C33 C32 -6.5(4) . . . . ?
C30 C23 C22 N3 -19.9(6) . . . . ?
C30 C23 C22 C21 160.4(4) . . . . ?
C30 C23 C24 C25 110.2(5) . . . . ?
C30 C23 C24 C29 -70.4(5) . . . . ?
C30 C31 C32 C33 4.5(5) . . . . ?
C30 C31 C32 Cl8 178.9(3) . . . . ?
N4 Ni1 N1 C41 31.0(3) . . . . ?
N4 Ni1 N1 C44 -165.7(3) . . . . ?
N4 C30 C23 C22 -11.6(6) . . . . ?
N4 C30 C23 C24 163.2(3) . . . . ?
N4 C30 C31 Cl7 166.8(3) . . . . ?
N4 C30 C31 C32 -8.7(5) . . . . ?
N4 C33 C34 C41 23.5(6) . . . . ?
N4 C33 C34 C35 -160.6(4) . . . . ?
N4 C33 C32 C31 1.1(5) . . . . ?
N4 C33 C32 Cl8 -172.9(3) . . . . ?
C8 C9 C10 Cl4 -179.0(3) . . . . ?
C8 C9 C10 C11 4.5(5) . . . . ?
C8 C7 C6 C1 104.8(5) . . . . ?
C8 C7 C6 C5 -75.4(5) . . . . ?
N2 Ni1 N1 C41 -157.7(3) . . . . ?
N2 Ni1 N1 C44 5.7(3) . . . . ?
N2 C11 C12 C19 19.9(6) . . . . ?
N2 C11 C12 C13 -166.1(3) . . . . ?
N2 C11 C10 Cl4 -175.7(3) . . . . ?
N2 C11 C10 C9 0.5(4) . . . . ?
N2 C8 C9 Cl3 172.6(3) . . . . ?
N2 C8 C9 C10 -7.9(4) . . . . ?
N2 C8 C7 C44 -3.8(6) . . . . ?
N2 C8 C7 C6 169.5(4) . . . . ?
C20 C19 C12 C11 173.7(4) . . . . ?
C20 C19 C12 C13 -0.2(6) . . . . ?
C41 N1 C44 C43 5.2(4) . . . . ?
C41 N1 C44 C7 -178.0(4) . . . . ?
C23 C30 N4 Ni1 39.7(5) . . . . ?
C23 C30 N4 C33 -155.8(4) . . . . ?
C23 C30 C31 Cl7 -28.9(6) . . . . ?
C23 C30 C31 C32 155.5(4) . . . . ?
C23 C22 C21 Cl6 -4.8(6) . . . . ?
C23 C22 C21 C20 177.4(4) . . . . ?
C23 C24 C29 C28 -177.1(4) . . . . ?
C37 C38 C39 C40 -2.3(8) . . . . ?
C43 C44 C7 C8 155.5(4) . . . . ?
C43 C44 C7 C6 -17.9(6) . . . . ?
C17 C18 C13 C14 -3.2(7) . . . . ?
C17 C18 C13 C12 178.0(5) . . . . ?
C9 C8 N2 Ni1 -159.2(3) . . . . ?
C9 C8 N2 C11 8.2(4) . . . . ?
C9 C8 C7 C44 -171.3(4) . . . . ?
C9 C8 C7 C6 2.0(6) . . . . ?
C44 N1 C41 C34 155.5(4) . . . . ?
C44 N1 C41 C42 -9.5(4) . . . . ?
C44 C43 C42 Cl1 168.0(3) . . . . ?
C44 C43 C42 C41 -7.1(5) . . . . ?
C44 C7 C6 C1 -81.9(5) . . . . ?
C44 C7 C6 C5 98.0(5) . . . . ?
C22 N3 C19 C20 -8.1(4) . . . . ?
C22 N3 C19 C12 161.4(4) . . . . ?
C22 C23 C24 C25 -75.0(5) . . . . ?
C22 C23 C24 C29 104.4(4) . . . . ?
C35 C40 C39 C38 1.4(7) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C40 C35 C34 C41 66.7(5) . . . . ?
C40 C35 C34 C33 -109.2(5) . . . . ?
C40 C35 C36 C37 -0.6(7) . . . . ?
C12 C11 N2 Ni1 -17.7(5) . . . . ?
C12 C11 N2 C8 175.3(4) . . . . ?
C12 C11 C10 Cl4 3.5(6) . . . . ?
C12 C11 C10 C9 179.6(4) . . . . ?
C12 C19 C20 Cl5 19.1(7) . . . . ?
C12 C19 C20 C21 -162.4(4) . . . . ?
C34 C41 C42 Cl1 31.2(6) . . . . ?
C34 C41 C42 C43 -153.9(4) . . . . ?
C34 C33 C32 C31 -179.1(4) . . . . ?
C34 C33 C32 Cl8 6.9(6) . . . . ?
C34 C35 C40 C39 -179.9(4) . . . . ?
C34 C35 C36 C37 179.4(4) . . . . ?
C7 C8 N2 Ni1 31.4(5) . . . . ?
C7 C8 N2 C11 -161.2(4) . . . . ?
C7 C8 C9 Cl3 -18.3(6) . . . . ?
C7 C8 C9 C10 161.3(4) . . . . ?
C31 C30 N4 Ni1 -155.3(3) . . . . ?
C31 C30 N4 C33 9.2(4) . . . . ?
C31 C30 C23 C22 -173.7(4) . . . . ?
C31 C30 C23 C24 1.1(6) . . . . ?
C38 C37 C36 C35 -0.3(8) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C36 C35 C40 C39 0.1(7) . . . . ?
C36 C35 C34 C41 -113.4(5) . . . . ?
C36 C35 C34 C33 70.8(5) . . . . ?
C10 C11 N2 Ni1 161.4(3) . . . . ?
C10 C11 N2 C8 -5.5(4) . . . . ?
C10 C11 C12 C19 -159.1(4) . . . . ?
C10 C11 C12 C13 14.9(6) . . . . ?
C15 C14 C13 C18 1.7(7) . . . . ?
C15 C14 C13 C12 -179.6(4) . . . . ?
C32 C33 C34 C41 -156.3(4) . . . . ?
C32 C33 C34 C35 19.6(6) . . . . ?
C42 C41 C34 C33 169.6(4) . . . . ?
C42 C41 C34 C35 -6.2(6) . . . . ?
C42 C43 C44 N1 1.3(4) . . . . ?
C42 C43 C44 C7 -175.3(4) . . . . ?
C13 C18 C17 C16 3.7(9) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C6 C5 C4 C3 -2.5(8) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C24 C23 C22 N3 165.4(3) . . . . ?
C24 C23 C22 C21 -14.4(6) . . . . ?
C26 C25 C24 C23 179.1(4) . . . . ?
C26 C25 C24 C29 -0.4(6) . . . . ?
C29 C28 C27 C26 2.2(7) . . . . ?
C27 C28 C29 C24 -3.3(7) . . . . ?
C4 C5 C6 C1 2.5(7) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
C2 C1 C6 C7 178.7(4) . . . . ?


_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.794 Note  

RESPONSE: Crystals were weakly diffracting and this is reflected in the low 
fraction of measured reflections. Although recrystallization and data 
collection for different crystals were attempted repeatedly, but this structure
represents the best of the all.
;
_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    ups2185.res created by SHELXL-2014/7

TITL UPS2185 OLEX2: imported from CIF
CELL 0.71073 14.505 27.0592 10.7278 90 111.7 90
ZERR 4 0.001 0.0017 0.0007 0 0 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Ni
DISP C 0.003 0.002
DISP Cl 0.148 0.159
DISP H 0 0
DISP N 0.006 0.003
DISP Ni 0.339 1.112
UNIT 176 80 32 16 4
 
L.S. 10
PLAN  5
SIZE 0.3 0.2 0.2
TEMP 23(2)
MORE -1
BOND $H
CONF
fmap 2 53
acta 50
OMIT 1 1 0
OMIT 0 2 0
OMIT 1 0 0
OMIT -3 14 2
OMIT -1 9 1
OMIT -1 4 1
OMIT -5 11 6
OMIT 5 4 1
REM <olex2.extras>
REM <HklSrc "%.\\1044025.hkl">
REM </olex2.extras>
 
WGHT    0.041400
FVAR       0.09097
NI1   5    0.753629    0.616361    0.748723    11.00000    0.03505    0.02362 =
         0.03549    0.00084    0.01296    0.00306
CL5   3    1.113916    0.546125    0.715956    11.00000    0.06191    0.05982 =
         0.08691   -0.00553    0.04549    0.01148
C1    1    0.430529    0.520411    0.814700    11.00000    0.05361    0.04713 =
         0.06606   -0.00619    0.02943    0.00043
H1    2   10.455200   10.545100   10.879499    11.00000   10.06300
CL2   3    0.336999    0.578198    0.499468    11.00000    0.04529    0.05528 =
         0.07832   -0.00181   -0.00256   -0.01134
CL4   3    0.837090    0.411415    0.869252    11.00000    0.06874    0.03478 =
         0.07627    0.01816    0.02163    0.01603
CL1   3    0.385738    0.682319    0.386831    11.00000    0.05562    0.05665 =
         0.05308    0.00836   -0.00002    0.01144
C25   1    1.103649    0.714126    1.068529    11.00000    0.05225    0.03686 =
         0.04768    0.00145    0.01365    0.01024
H25   2   11.094700   10.687901   11.116400    11.00000   10.05800
CL3   3    0.619798    0.431873    0.874997    11.00000    0.07943    0.03859 =
         0.08203    0.01845    0.04216    0.00245
C5    1    0.437418    0.474432    0.627395    11.00000    0.07586    0.04018 =
         0.06120   -0.01172    0.03923   -0.01789
H5    2   10.469500   10.466599   10.568901    11.00000   10.06600
C18   1    1.044151    0.462055    0.868878    11.00000    0.05009    0.05850 =
         0.05428    0.00359    0.00967    0.02155
H18   2   11.064000   10.480599   10.946899    11.00000   10.06900
CL6   3    1.155681    0.658835    0.820635    11.00000    0.04922    0.05338 =
         0.09035   -0.00055    0.03808   -0.00471
CL7   3    0.897443    0.796376    1.011967    11.00000    0.06665    0.04164 =
         0.05681   -0.01660    0.01947   -0.00374
N3    4    0.893432    0.608111    0.793857    11.00000    0.03908    0.02823 =
         0.03951    0.00286    0.01629    0.00680
C11   1    0.809534    0.510847    0.778181    11.00000    0.04018    0.02515 =
         0.03166   -0.00012    0.00788    0.00310
N1    4    0.613747    0.624597    0.677184    11.00000    0.04095    0.02480 =
         0.03653   -0.00015    0.01533    0.00309
C19   1    0.936880    0.566175    0.765015    11.00000    0.03895    0.03554 =
         0.03630   -0.00172    0.00974    0.00888
C30   1    0.855380    0.708706    0.855368    11.00000    0.03833    0.02856 =
         0.03590    0.00294    0.01374   -0.00166
N4    4    0.770802    0.686136    0.768152    11.00000    0.03654    0.02774 =
         0.03996    0.00161    0.01546    0.00002
C8    1    0.655301    0.524113    0.770771    11.00000    0.04645    0.03123 =
         0.03469   -0.00369    0.01684   -0.00180
N2    4    0.737161    0.546564    0.756475    11.00000    0.03610    0.02864 =
         0.03475   -0.00264    0.00987    0.00419
C20   1    1.032732    0.579937    0.763558    11.00000    0.04039    0.03810 =
         0.04215    0.00022    0.01541    0.00886
C41   1    0.566736    0.665826    0.602905    11.00000    0.03356    0.03260 =
         0.03836    0.00536    0.01727    0.00646
C23   1    0.950105    0.691592    0.876698    11.00000    0.04285    0.03082 =
         0.03240    0.00709    0.01299    0.00417
C37   1    0.508253    0.826377    0.415982    11.00000    0.10499    0.04370 =
         0.06633    0.02357    0.04346    0.01670
H37   2   10.523901   10.844000   10.353001    11.00000   10.07900
C33   1    0.697306    0.721425    0.729359    11.00000    0.03733    0.02489 =
         0.04819    0.00388    0.01955    0.00608
C43   1    0.449732    0.606888    0.563105    11.00000    0.03370    0.03384 =
         0.04211   -0.00707    0.00867    0.00357
C17   1    1.099530    0.420108    0.863720    11.00000    0.05564    0.07582 =
         0.08606    0.02716    0.02120    0.03462
H17   2   11.152000   10.408100   10.936999    11.00000   10.09300
C9    1    0.684109    0.474021    0.822137    11.00000    0.04987    0.02881 =
         0.04039    0.00330    0.01657   -0.00039
C44   1    0.541251    0.589152    0.659211    11.00000    0.04067    0.02596 =
         0.04074   -0.00637    0.01953    0.00122
C22   1    0.963092    0.645016    0.827922    11.00000    0.03056    0.03463 =
         0.03570    0.00511    0.00911   -0.00176
C35   1    0.541611    0.757178    0.566202    11.00000    0.04246    0.02353 =
         0.04751    0.00679    0.01959    0.00888
C14   1    0.939560    0.447981    0.642873    11.00000    0.05620    0.04670 =
         0.05954   -0.01027    0.01865    0.00563
H14   2   10.884700   10.455800   10.566900    11.00000   10.06500
C40   1    0.457039    0.769500    0.592842    11.00000    0.04254    0.03875 =
         0.05579    0.00883    0.02250    0.00672
H40   2   10.438700   10.750200   10.651801    11.00000   10.05200
C12   1    0.900304    0.518694    0.763089    11.00000    0.03910    0.02831 =
         0.03230    0.00108    0.00465    0.00566
C34   1    0.603629    0.713736    0.631723    11.00000    0.03887    0.02841 =
         0.04467    0.00599    0.02080    0.00582
C7    1    0.559574    0.543162    0.721507    11.00000    0.04248    0.03025 =
         0.03932   -0.00332    0.01830   -0.00007
C31   1    0.828524    0.757310    0.887309    11.00000    0.04605    0.03243 =
         0.04731   -0.00357    0.01728   -0.00150
C38   1    0.425289    0.837284    0.441994    11.00000    0.06934    0.03909 =
         0.06233    0.01453    0.02606    0.02639
AFIX  43
H38   2    0.385305    0.863700    0.398499    11.00000   -1.20000
AFIX   0
C36   1    0.567470    0.785708    0.478422    11.00000    0.06309    0.04394 =
         0.06933    0.01355    0.04287    0.01908
H36   2   10.623001   10.777599   10.459900    11.00000   10.06200
C10   1    0.776361    0.466226    0.819403    11.00000    0.05347    0.02879 =
         0.03622    0.00164    0.01181    0.00753
C15   1    0.997549    0.406837    0.639079    11.00000    0.08057    0.04883 =
         0.09159   -0.02537    0.03634    0.01185
H15   2   10.978999   10.386499   10.561301    11.00000   10.08800
C32   1    0.734109    0.765951    0.806213    11.00000    0.04769    0.02421 =
         0.05736   -0.00504    0.02862    0.00136
C42   1    0.466365    0.651649    0.521020    11.00000    0.04360    0.03316 =
         0.03961   -0.00128    0.00963    0.01090
C39   1    0.400600    0.809588    0.531671    11.00000    0.05058    0.03954 =
         0.07125    0.01126    0.02390    0.01325
H39   2   10.345700   10.817700   10.551301    11.00000   10.06100
C13   1    0.962509    0.474974    0.758489    11.00000    0.04403    0.03385 =
         0.04583    0.00017    0.01512    0.00527
C16   1    1.076804    0.393324    0.747641    11.00000    0.08190    0.04416 =
         0.11124   -0.00230    0.04542    0.02334
AFIX  43
H16   2    1.115335    0.366323    0.743803    11.00000   -1.20000
AFIX   0
C21   1    1.050330    0.627727    0.805681    11.00000    0.03745    0.04413 =
         0.04515    0.00610    0.01672    0.00396
C6    1    0.474247    0.512139    0.721643    11.00000    0.04480    0.03087 =
         0.04750    0.00143    0.02138    0.00079
C24   1    1.037917    0.724203    0.940985    11.00000    0.03503    0.03280 =
         0.03793   -0.00234    0.01041    0.00344
C28   1    1.138499    0.793470    0.930323    11.00000    0.05322    0.04816 =
         0.06200   -0.00342    0.02777   -0.00486
H28   2   11.153001   10.818801   10.883400    11.00000   10.06300
C26   1    1.186259    0.744534    1.126701    11.00000    0.04023    0.05780 =
         0.05338   -0.00596    0.00296    0.01048
H26   2   11.231000   10.738300   11.214399    11.00000   10.06400
C29   1    1.055208    0.764413    0.874071    11.00000    0.04891    0.04064 =
         0.04298    0.00220    0.00897   -0.00617
H29   2   11.011600   10.771900   10.788600    11.00000   10.05500
C27   1    1.202649    0.783608    1.057818    11.00000    0.04159    0.05514 =
         0.08029   -0.02213    0.01944   -0.00491
AFIX  43
H27   2    1.257771    0.803700    1.097690    11.00000   -1.20000
AFIX   0
C4    1    0.355829    0.447218    0.624765    11.00000    0.08010    0.04536 =
         0.07325   -0.01100    0.02035   -0.01785
H4    2   10.331800   10.422400   10.560201    11.00000   10.08000
C2    1    0.348971    0.491783    0.812693    11.00000    0.06467    0.07846 =
         0.08793   -0.00603    0.05152   -0.00302
H2    2   10.320301   10.497600   10.875100    11.00000   10.08600
C3    1    0.312951    0.455460    0.716430    11.00000    0.06093    0.05847 =
         0.10630   -0.00076    0.03894   -0.01481
H3    2   10.262500   10.435300   10.716200    11.00000   10.08800
CL8   3    0.669994    0.818631    0.810004    11.00000    0.06361    0.03205 =
         0.09330   -0.01163    0.02583    0.01078
HKLF 4
 
REM  UPS2185 OLEX2: imported from CIF
REM R1 =  0.0421 for    3281 Fo > 4sig(Fo)  and  0.0833 for all    5467 data
REM    514 parameters refined using      0 restraints
 
END  
     
WGHT      0.0414      0.0000 

REM Highest difference peak  0.764,  deepest hole -0.220,  1-sigma level  0.058
Q1    1   1.1604  0.3424  0.8295  11.00000  0.05    0.76
Q2    1   1.2922  0.8197  1.1448  11.00000  0.05    0.42
Q3    1   1.0753  0.6603  0.7860  11.00000  0.05    0.26
Q4    1   0.1992  0.4386  0.6562  11.00000  0.05    0.26
Q5    1   0.3691  0.8774  0.3219  11.00000  0.05    0.24

REM The information below was added by Olex2.
REM
REM R1 = 0.0421 for 3281 Fo > 4sig(Fo) and 0.0833 for all 35008 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.76, deepest hole -0.22
REM Mean Shift 0, Max Shift -0.002.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0833
REM R1_gt = 0.0421
REM wR_ref = 0.1003
REM GOOF = 0.896
REM Shift_max = -0.002
REM Shift_mean = 0
REM Reflections_all = 35008
REM Reflections_gt = 3281
REM Parameters = n/a
REM Hole = -0.22
REM Peak = 0.76
REM Flack = n/a

;
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
