# 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_20140510heteroCu
_database_code_depnum_ccdc_archive 'CCDC 1047911'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H46 Cu N4'
_chemical_formula_moiety         'C52 H46 Cu N4'
_chemical_formula_weight         790.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.024(3)
_cell_length_b                   12.015(5)
_cell_length_c                   21.266(9)
_cell_angle_alpha                87.690(9)
_cell_angle_beta                 89.191(9)
_cell_angle_gamma                88.2546(10)
_cell_volume                     2047.4(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830.00
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            16535
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8976
_reflns_number_gt                5430
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2049
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8976
_refine_ls_number_parameters     514
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58779(6) 0.30063(4) 0.20330(2) 0.01775(17) Uani 1.0 2 d . . .
N2 N 0.7077(4) 0.3882(3) 0.13918(14) 0.0128(7) Uani 1.0 2 d . . .
N3 N 0.6450(4) 0.2779(3) 0.29084(14) 0.0152(7) Uani 1.0 2 d . . .
N4 N 0.5730(4) 0.1738(3) 0.14886(14) 0.0129(7) Uani 1.0 2 d . . .
N5 N 0.3745(4) 0.3727(3) 0.22428(14) 0.0144(7) Uani 1.0 2 d . . .
C6 C 0.7168(5) 0.6661(3) 0.20489(18) 0.0162(8) Uani 1.0 2 d . . .
C7 C 0.8357(5) 0.4453(3) 0.04774(17) 0.0139(8) Uani 1.0 2 d . . .
C8 C 0.7027(5) 0.2568(3) -0.05823(18) 0.0167(8) Uani 1.0 2 d . . .
C9 C 0.7348(5) 0.2477(3) 0.05821(17) 0.0132(8) Uani 1.0 2 d . . .
C10 C 0.7607(4) 0.3540(3) 0.08091(17) 0.0118(8) Uani 1.0 2 d . . .
C11 C 0.7444(4) 0.4970(3) 0.14248(17) 0.0131(8) Uani 1.0 2 d . . .
C12 C 0.7023(5) 0.5562(3) 0.19810(17) 0.0147(8) Uani 1.0 2 d . . .
C13 C 0.3295(5) -0.0283(3) 0.24369(18) 0.0168(8) Uani 1.0 2 d . . .
C14 C 0.1669(5) 0.4711(3) 0.27674(18) 0.0176(8) Uani 1.0 2 d . . .
C15 C 0.1591(5) 0.3086(3) 0.41557(18) 0.0168(8) Uani 1.0 2 d . . .
C16 C 0.5104(5) 0.0042(3) 0.11274(18) 0.0188(9) Uani 1.0 2 d . . .
C17 C 0.3883(5) 0.3552(3) 0.33946(17) 0.0146(8) Uani 1.0 2 d . . .
C18 C 0.9248(5) 0.1942(4) -0.12697(19) 0.0230(9) Uani 1.0 2 d . . .
C19 C 0.3451(5) 0.4530(3) 0.44087(18) 0.0183(8) Uani 1.0 2 d . . .
C20 C 0.1282(5) 0.3977(4) 0.51423(18) 0.0229(9) Uani 1.0 2 d . . .
C21 C 0.6459(5) 0.1633(3) 0.08991(17) 0.0127(8) Uani 1.0 2 d . . .
C22 C 0.8261(5) 0.5347(3) 0.08562(17) 0.0144(8) Uani 1.0 2 d . . .
C23 C 0.5277(5) 0.3043(4) -0.04957(19) 0.0219(9) Uani 1.0 2 d . . .
C24 C 0.5406(5) 0.2933(3) 0.34318(17) 0.0138(8) Uani 1.0 2 d . . .
C25 C 0.6787(5) 0.7271(3) 0.26123(18) 0.0167(8) Uani 1.0 2 d . . .
C26 C 0.8013(5) 0.2266(3) -0.00624(17) 0.0138(8) Uani 1.0 2 d . . .
C27 C 0.4059(5) 0.0644(3) 0.22268(18) 0.0179(8) Uani 1.0 2 d . . .
C28 C 0.7651(5) 0.1879(4) 0.37414(18) 0.0179(8) Uani 1.0 2 d . . .
C29 C 0.0925(5) -0.0841(4) 0.4226(2) 0.0249(10) Uani 1.0 2 d . . .
C30 C 0.2954(5) 0.4138(4) 0.11306(18) 0.0224(9) Uani 1.0 2 d . . .
C31 C 0.9183(5) 0.1861(4) 0.2652(2) 0.0248(10) Uani 1.0 2 d . . .
C32 C 0.4917(5) 0.0793(3) 0.16307(18) 0.0162(8) Uani 1.0 2 d . . .
C33 C 0.1538(5) -0.1396(4) 0.3173(2) 0.0221(9) Uani 1.0 2 d . . .
C34 C 0.9631(5) 0.1792(3) -0.01445(18) 0.0167(8) Uani 1.0 2 d . . .
C35 C 0.2608(5) 0.4652(4) 0.49794(19) 0.0224(9) Uani 1.0 2 d . . .
C36 C 0.7159(5) 0.8404(3) 0.26309(19) 0.0208(9) Uani 1.0 2 d . . .
C37 C 0.3130(5) 0.3974(3) 0.28448(17) 0.0143(8) Uani 1.0 2 d . . .
C38 C 0.6168(5) 0.2356(3) 0.39659(17) 0.0159(8) Uani 1.0 2 d . . .
C39 C 0.2498(5) -0.0458(3) 0.30518(18) 0.0158(8) Uani 1.0 2 d . . .
C40 C 1.0701(5) 0.1455(4) 0.04150(19) 0.0230(9) Uani 1.0 2 d . . .
C41 C 0.2955(5) 0.3731(3) 0.39984(17) 0.0137(8) Uani 1.0 2 d . . .
C42 C 0.7796(5) 0.2160(3) 0.30990(18) 0.0170(8) Uani 1.0 2 d . . .
C43 C 0.6065(5) 0.0572(3) 0.06749(18) 0.0167(8) Uani 1.0 2 d . . .
C44 C 1.0211(5) 0.1625(3) -0.07527(19) 0.0205(9) Uani 1.0 2 d . . .
C45 C 0.2682(5) 0.0281(3) 0.35441(19) 0.0193(9) Uani 1.0 2 d . . .
C46 C 0.0758(5) 0.3205(4) 0.47294(18) 0.0215(9) Uani 1.0 2 d . . .
C47 C 0.5589(5) 0.2210(4) 0.46379(18) 0.0235(9) Uani 1.0 2 d . . .
C48 C 0.2730(5) 0.4243(4) 0.18222(17) 0.0174(8) Uani 1.0 2 d . . .
C49 C 0.7674(5) 0.2418(3) -0.11867(18) 0.0205(9) Uani 1.0 2 d . . .
C50 C 0.1906(5) 0.0085(4) 0.41172(19) 0.0230(9) Uani 1.0 2 d . . .
C51 C 0.0753(5) -0.1583(4) 0.3754(2) 0.0269(10) Uani 1.0 2 d . . .
C52 C 0.0565(6) 0.5241(4) 0.3252(2) 0.0273(10) Uani 1.0 2 d . . .
C53 C 0.1450(5) 0.4858(4) 0.21336(19) 0.0204(9) Uani 1.0 2 d . . .
C54 C 0.6072(6) 0.6774(4) 0.3151(2) 0.0285(10) Uani 1.0 2 d . . .
C55 C 0.6863(6) 0.8992(4) 0.3165(2) 0.0278(10) Uani 1.0 2 d . . .
C56 C 0.5762(6) 0.7375(4) 0.3688(2) 0.0333(11) Uani 1.0 2 d . . .
C57 C 0.6173(6) 0.8485(4) 0.3696(2) 0.0284(10) Uani 1.0 2 d . . .
H6 H 0.7560 0.7083 0.1692 0.0194 Uiso 1.0 2 calc R . .
H7 H 0.8837 0.4442 0.0067 0.0166 Uiso 1.0 2 calc R . .
H12 H 0.6605 0.5139 0.2333 0.0176 Uiso 1.0 2 calc R . .
H13 H 0.3274 -0.0881 0.2158 0.0202 Uiso 1.0 2 calc R . .
H15 H 0.1224 0.2561 0.3870 0.0202 Uiso 1.0 2 calc R . .
H16 H 0.4654 -0.0678 0.1110 0.0226 Uiso 1.0 2 calc R . .
H18 H 0.9671 0.1831 -0.1683 0.0276 Uiso 1.0 2 calc R . .
H19 H 0.4360 0.4990 0.4299 0.0219 Uiso 1.0 2 calc R . .
H20 H 0.0735 0.4046 0.5538 0.0274 Uiso 1.0 2 calc R . .
H22 H 0.8657 0.6072 0.0761 0.0173 Uiso 1.0 2 calc R . .
H23A H 0.5293 0.3660 -0.0208 0.0262 Uiso 1.0 2 calc R . .
H23B H 0.4558 0.2461 -0.0319 0.0262 Uiso 1.0 2 calc R . .
H23C H 0.4845 0.3317 -0.0904 0.0262 Uiso 1.0 2 calc R . .
H27 H 0.4030 0.1257 0.2496 0.0215 Uiso 1.0 2 calc R . .
H28 H 0.8430 0.1438 0.3983 0.0215 Uiso 1.0 2 calc R . .
H29 H 0.0379 -0.0961 0.4621 0.0299 Uiso 1.0 2 calc R . .
H30A H 0.3515 0.3422 0.1047 0.0268 Uiso 1.0 2 calc R . .
H30B H 0.3633 0.4746 0.0960 0.0268 Uiso 1.0 2 calc R . .
H30C H 0.1861 0.4175 0.0929 0.0268 Uiso 1.0 2 calc R . .
H31A H 0.9674 0.2544 0.2475 0.0298 Uiso 1.0 2 calc R . .
H31B H 0.8743 0.1434 0.2311 0.0298 Uiso 1.0 2 calc R . .
H31C H 1.0039 0.1411 0.2877 0.0298 Uiso 1.0 2 calc R . .
H33 H 0.1420 -0.1916 0.2853 0.0266 Uiso 1.0 2 calc R . .
H35 H 0.2941 0.5200 0.5259 0.0269 Uiso 1.0 2 calc R . .
H36 H 0.7623 0.8771 0.2268 0.0249 Uiso 1.0 2 calc R . .
H40A H 1.1744 0.1859 0.0388 0.0275 Uiso 1.0 2 calc R . .
H40B H 1.0951 0.0651 0.0415 0.0275 Uiso 1.0 2 calc R . .
H40C H 1.0101 0.1635 0.0804 0.0275 Uiso 1.0 2 calc R . .
H43 H 0.6407 0.0283 0.0283 0.0200 Uiso 1.0 2 calc R . .
H44 H 1.1284 0.1288 -0.0816 0.0245 Uiso 1.0 2 calc R . .
H45 H 0.3346 0.0917 0.3479 0.0231 Uiso 1.0 2 calc R . .
H46 H -0.0168 0.2757 0.4836 0.0258 Uiso 1.0 2 calc R . .
H47A H 0.4406 0.2029 0.4649 0.0281 Uiso 1.0 2 calc R . .
H47B H 0.5742 0.2902 0.4856 0.0281 Uiso 1.0 2 calc R . .
H47C H 0.6241 0.1603 0.4847 0.0281 Uiso 1.0 2 calc R . .
H49 H 0.7030 0.2644 -0.1543 0.0246 Uiso 1.0 2 calc R . .
H50 H 0.2041 0.0590 0.4444 0.0276 Uiso 1.0 2 calc R . .
H51 H 0.0098 -0.2223 0.3826 0.0323 Uiso 1.0 2 calc R . .
H52A H -0.0230 0.5764 0.3043 0.0328 Uiso 1.0 2 calc R . .
H52B H 0.1248 0.5643 0.3541 0.0328 Uiso 1.0 2 calc R . .
H52C H -0.0045 0.4663 0.3488 0.0328 Uiso 1.0 2 calc R . .
H53 H 0.0588 0.5296 0.1935 0.0244 Uiso 1.0 2 calc R . .
H54 H 0.5792 0.6011 0.3152 0.0342 Uiso 1.0 2 calc R . .
H55 H 0.7136 0.9756 0.3168 0.0334 Uiso 1.0 2 calc R . .
H56 H 0.5268 0.7024 0.4049 0.0400 Uiso 1.0 2 calc R . .
H57 H 0.5980 0.8893 0.4064 0.0341 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N2 1.949(3) yes . .
Cu1 N3 1.931(3) yes . .
Cu1 N4 1.958(3) yes . .
Cu1 N5 1.949(3) yes . .
N2 C10 1.379(5) yes . .
N2 C11 1.353(5) yes . .
N3 C24 1.399(5) yes . .
N3 C42 1.350(5) yes . .
N4 C21 1.385(5) yes . .
N4 C32 1.349(5) yes . .
N5 C37 1.405(5) yes . .
N5 C48 1.339(5) yes . .
C6 C12 1.343(6) yes . .
C6 C25 1.453(6) yes . .
C7 C10 1.424(5) yes . .
C7 C22 1.369(5) yes . .
C8 C23 1.511(6) yes . .
C8 C26 1.398(6) yes . .
C8 C49 1.396(6) yes . .
C9 C10 1.406(5) yes . .
C9 C21 1.403(5) yes . .
C9 C26 1.492(5) yes . .
C11 C12 1.436(6) yes . .
C11 C22 1.432(5) yes . .
C13 C27 1.345(6) yes . .
C13 C39 1.458(6) yes . .
C14 C37 1.455(5) yes . .
C14 C52 1.498(6) yes . .
C14 C53 1.365(6) yes . .
C15 C41 1.389(5) yes . .
C15 C46 1.393(6) yes . .
C16 C32 1.431(6) yes . .
C16 C43 1.373(6) yes . .
C17 C24 1.412(5) yes . .
C17 C37 1.394(5) yes . .
C17 C41 1.495(5) yes . .
C18 C44 1.387(6) yes . .
C18 C49 1.382(6) yes . .
C19 C35 1.392(6) yes . .
C19 C41 1.394(6) yes . .
C20 C35 1.389(6) yes . .
C20 C46 1.382(6) yes . .
C21 C43 1.425(5) yes . .
C24 C38 1.441(5) yes . .
C25 C36 1.405(6) yes . .
C25 C54 1.396(6) yes . .
C26 C34 1.413(5) yes . .
C27 C32 1.441(6) yes . .
C28 C38 1.392(5) yes . .
C28 C42 1.398(6) yes . .
C29 C50 1.393(6) yes . .
C29 C51 1.380(6) yes . .
C30 C48 1.489(6) yes . .
C31 C42 1.498(6) yes . .
C33 C39 1.398(6) yes . .
C33 C51 1.393(6) yes . .
C34 C40 1.512(6) yes . .
C34 C44 1.389(6) yes . .
C36 C55 1.376(6) yes . .
C38 C47 1.502(6) yes . .
C39 C45 1.412(6) yes . .
C45 C50 1.376(6) yes . .
C48 C53 1.419(6) yes . .
C54 C56 1.390(7) yes . .
C55 C57 1.378(6) yes . .
C56 C57 1.384(7) yes . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N2 Cu1 N3 127.04(13) yes . . .
N2 Cu1 N4 92.47(13) yes . . .
N2 Cu1 N5 111.04(13) yes . . .
N3 Cu1 N4 120.62(13) yes . . .
N3 Cu1 N5 92.26(13) yes . . .
N4 Cu1 N5 114.76(13) yes . . .
Cu1 N2 C10 126.9(3) yes . . .
Cu1 N2 C11 125.6(3) yes . . .
C10 N2 C11 107.4(3) yes . . .
Cu1 N3 C24 127.2(3) yes . . .
Cu1 N3 C42 122.6(3) yes . . .
C24 N3 C42 108.1(3) yes . . .
Cu1 N4 C21 126.8(3) yes . . .
Cu1 N4 C32 125.6(3) yes . . .
C21 N4 C32 107.6(3) yes . . .
Cu1 N5 C37 127.3(3) yes . . .
Cu1 N5 C48 124.4(3) yes . . .
C37 N5 C48 107.5(3) yes . . .
C12 C6 C25 126.6(4) yes . . .
C10 C7 C22 107.7(4) yes . . .
C23 C8 C26 120.8(4) yes . . .
C23 C8 C49 120.1(4) yes . . .
C26 C8 C49 119.1(4) yes . . .
C10 C9 C21 125.3(4) yes . . .
C10 C9 C26 116.3(3) yes . . .
C21 C9 C26 118.3(4) yes . . .
N2 C10 C7 108.7(3) yes . . .
N2 C10 C9 124.3(4) yes . . .
C7 C10 C9 126.9(4) yes . . .
N2 C11 C12 120.2(4) yes . . .
N2 C11 C22 110.0(3) yes . . .
C12 C11 C22 129.8(4) yes . . .
C6 C12 C11 125.9(4) yes . . .
C27 C13 C39 126.2(4) yes . . .
C37 C14 C52 130.1(4) yes . . .
C37 C14 C53 106.0(4) yes . . .
C52 C14 C53 123.9(4) yes . . .
C41 C15 C46 120.5(4) yes . . .
C32 C16 C43 106.2(4) yes . . .
C24 C17 C37 126.1(4) yes . . .
C24 C17 C41 117.0(3) yes . . .
C37 C17 C41 116.8(3) yes . . .
C44 C18 C49 120.3(4) yes . . .
C35 C19 C41 119.8(4) yes . . .
C35 C20 C46 120.1(4) yes . . .
N4 C21 C9 123.9(4) yes . . .
N4 C21 C43 108.4(3) yes . . .
C9 C21 C43 127.7(4) yes . . .
C7 C22 C11 106.2(3) yes . . .
N3 C24 C17 122.6(4) yes . . .
N3 C24 C38 107.8(3) yes . . .
C17 C24 C38 129.6(4) yes . . .
C6 C25 C36 119.9(4) yes . . .
C6 C25 C54 122.7(4) yes . . .
C36 C25 C54 117.4(4) yes . . .
C8 C26 C9 119.0(3) yes . . .
C8 C26 C34 120.7(4) yes . . .
C9 C26 C34 120.3(4) yes . . .
C13 C27 C32 126.0(4) yes . . .
C38 C28 C42 108.2(4) yes . . .
C50 C29 C51 119.4(4) yes . . .
N4 C32 C16 110.1(4) yes . . .
N4 C32 C27 120.6(4) yes . . .
C16 C32 C27 129.3(4) yes . . .
C39 C33 C51 121.2(4) yes . . .
C26 C34 C40 121.1(4) yes . . .
C26 C34 C44 118.5(4) yes . . .
C40 C34 C44 120.5(4) yes . . .
C19 C35 C20 120.2(4) yes . . .
C25 C36 C55 121.2(4) yes . . .
N5 C37 C14 107.9(3) yes . . .
N5 C37 C17 122.5(3) yes . . .
C14 C37 C17 129.6(4) yes . . .
C24 C38 C28 105.9(4) yes . . .
C24 C38 C47 131.2(4) yes . . .
C28 C38 C47 122.9(4) yes . . .
C13 C39 C33 119.9(4) yes . . .
C13 C39 C45 122.3(4) yes . . .
C33 C39 C45 117.8(4) yes . . .
C15 C41 C17 119.7(4) yes . . .
C15 C41 C19 119.5(4) yes . . .
C17 C41 C19 120.8(4) yes . . .
N3 C42 C28 110.0(4) yes . . .
N3 C42 C31 121.6(4) yes . . .
C28 C42 C31 128.4(4) yes . . .
C16 C43 C21 107.7(4) yes . . .
C18 C44 C34 121.0(4) yes . . .
C39 C45 C50 120.5(4) yes . . .
C15 C46 C20 119.7(4) yes . . .
N5 C48 C30 122.8(4) yes . . .
N5 C48 C53 110.3(4) yes . . .
C30 C48 C53 126.9(4) yes . . .
C8 C49 C18 120.4(4) yes . . .
C29 C50 C45 121.0(4) yes . . .
C29 C51 C33 120.1(4) yes . . .
C14 C53 C48 108.3(4) yes . . .
C25 C54 C56 121.1(4) yes . . .
C36 C55 C57 120.6(4) yes . . .
C54 C56 C57 120.1(4) yes . . .
C55 C57 C56 119.5(4) yes . . .
C12 C6 H6 116.689 no . . .
C25 C6 H6 116.686 no . . .
C10 C7 H7 126.130 no . . .
C22 C7 H7 126.125 no . . .
C6 C12 H12 117.068 no . . .
C11 C12 H12 117.077 no . . .
C27 C13 H13 116.905 no . . .
C39 C13 H13 116.894 no . . .
C41 C15 H15 119.742 no . . .
C46 C15 H15 119.731 no . . .
C32 C16 H16 126.907 no . . .
C43 C16 H16 126.908 no . . .
C44 C18 H18 119.857 no . . .
C49 C18 H18 119.866 no . . .
C35 C19 H19 120.097 no . . .
C41 C19 H19 120.092 no . . .
C35 C20 H20 119.927 no . . .
C46 C20 H20 119.930 no . . .
C7 C22 H22 126.918 no . . .
C11 C22 H22 126.916 no . . .
C8 C23 H23A 109.470 no . . .
C8 C23 H23B 109.468 no . . .
C8 C23 H23C 109.470 no . . .
H23A C23 H23B 109.478 no . . .
H23A C23 H23C 109.470 no . . .
H23B C23 H23C 109.472 no . . .
C13 C27 H27 117.006 no . . .
C32 C27 H27 117.014 no . . .
C38 C28 H28 125.889 no . . .
C42 C28 H28 125.880 no . . .
C50 C29 H29 120.298 no . . .
C51 C29 H29 120.308 no . . .
C48 C30 H30A 109.470 no . . .
C48 C30 H30B 109.479 no . . .
C48 C30 H30C 109.473 no . . .
H30A C30 H30B 109.470 no . . .
H30A C30 H30C 109.468 no . . .
H30B C30 H30C 109.468 no . . .
C42 C31 H31A 109.476 no . . .
C42 C31 H31B 109.471 no . . .
C42 C31 H31C 109.474 no . . .
H31A C31 H31B 109.467 no . . .
H31A C31 H31C 109.470 no . . .
H31B C31 H31C 109.469 no . . .
C39 C33 H33 119.371 no . . .
C51 C33 H33 119.382 no . . .
C19 C35 H35 119.885 no . . .
C20 C35 H35 119.895 no . . .
C25 C36 H36 119.405 no . . .
C55 C36 H36 119.412 no . . .
C34 C40 H40A 109.474 no . . .
C34 C40 H40B 109.478 no . . .
C34 C40 H40C 109.470 no . . .
H40A C40 H40B 109.476 no . . .
H40A C40 H40C 109.470 no . . .
H40B C40 H40C 109.460 no . . .
C16 C43 H43 126.142 no . . .
C21 C43 H43 126.136 no . . .
C18 C44 H44 119.503 no . . .
C34 C44 H44 119.501 no . . .
C39 C45 H45 119.750 no . . .
C50 C45 H45 119.767 no . . .
C15 C46 H46 120.134 no . . .
C20 C46 H46 120.151 no . . .
C38 C47 H47A 109.470 no . . .
C38 C47 H47B 109.466 no . . .
C38 C47 H47C 109.472 no . . .
H47A C47 H47B 109.470 no . . .
H47A C47 H47C 109.468 no . . .
H47B C47 H47C 109.481 no . . .
C8 C49 H49 119.793 no . . .
C18 C49 H49 119.781 no . . .
C29 C50 H50 119.503 no . . .
C45 C50 H50 119.492 no . . .
C29 C51 H51 119.960 no . . .
C33 C51 H51 119.973 no . . .
C14 C52 H52A 109.468 no . . .
C14 C52 H52B 109.469 no . . .
C14 C52 H52C 109.468 no . . .
H52A C52 H52B 109.474 no . . .
H52A C52 H52C 109.477 no . . .
H52B C52 H52C 109.472 no . . .
C14 C53 H53 125.848 no . . .
C48 C53 H53 125.837 no . . .
C25 C54 H54 119.443 no . . .
C56 C54 H54 119.423 no . . .
C36 C55 H55 119.684 no . . .
C57 C55 H55 119.679 no . . .
C54 C56 H56 119.941 no . . .
C57 C56 H56 119.939 no . . .
C55 C57 H57 120.236 no . . .
C56 C57 H57 120.240 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 Cu1 N3 C24 128.9(3) no . . . .
N2 Cu1 N3 C42 -69.7(3) no . . . .
N3 Cu1 N2 C10 128.6(2) no . . . .
N3 Cu1 N2 C11 -56.1(3) no . . . .
N2 Cu1 N4 C21 5.5(3) no . . . .
N2 Cu1 N4 C32 -175.9(3) no . . . .
N4 Cu1 N2 C10 -3.6(3) no . . . .
N4 Cu1 N2 C11 171.7(3) no . . . .
N2 Cu1 N5 C37 -128.1(3) no . . . .
N2 Cu1 N5 C48 39.9(3) no . . . .
N5 Cu1 N2 C10 -121.3(3) no . . . .
N5 Cu1 N2 C11 54.0(3) no . . . .
N3 Cu1 N4 C21 -131.1(2) no . . . .
N3 Cu1 N4 C32 47.5(3) no . . . .
N4 Cu1 N3 C24 -110.5(3) no . . . .
N4 Cu1 N3 C42 51.0(3) no . . . .
N3 Cu1 N5 C37 3.3(3) no . . . .
N3 Cu1 N5 C48 171.3(3) no . . . .
N5 Cu1 N3 C24 10.2(3) no . . . .
N5 Cu1 N3 C42 171.6(3) no . . . .
N4 Cu1 N5 C37 128.7(3) no . . . .
N4 Cu1 N5 C48 -63.3(3) no . . . .
N5 Cu1 N4 C21 120.1(3) no . . . .
N5 Cu1 N4 C32 -61.4(3) no . . . .
Cu1 N2 C10 C7 177.11(18) no . . . .
Cu1 N2 C10 C9 0.3(5) no . . . .
Cu1 N2 C11 C12 3.5(5) no . . . .
Cu1 N2 C11 C22 -177.16(18) no . . . .
C10 N2 C11 C12 179.6(3) no . . . .
C10 N2 C11 C22 -1.1(4) no . . . .
C11 N2 C10 C7 1.1(4) no . . . .
C11 N2 C10 C9 -175.7(3) no . . . .
Cu1 N3 C24 C17 -16.6(5) no . . . .
Cu1 N3 C24 C38 162.75(19) no . . . .
Cu1 N3 C42 C28 -163.36(19) no . . . .
Cu1 N3 C42 C31 16.8(5) no . . . .
C24 N3 C42 C28 1.2(4) no . . . .
C24 N3 C42 C31 -178.7(3) no . . . .
C42 N3 C24 C17 179.8(3) no . . . .
C42 N3 C24 C38 -0.9(4) no . . . .
Cu1 N4 C21 C9 -4.3(5) no . . . .
Cu1 N4 C21 C43 178.77(18) no . . . .
Cu1 N4 C32 C16 -178.81(18) no . . . .
Cu1 N4 C32 C27 -0.2(5) no . . . .
C21 N4 C32 C16 0.0(4) no . . . .
C21 N4 C32 C27 178.6(3) no . . . .
C32 N4 C21 C9 176.9(3) no . . . .
C32 N4 C21 C43 -0.0(4) no . . . .
Cu1 N5 C37 C14 168.28(19) no . . . .
Cu1 N5 C37 C17 -11.3(5) no . . . .
Cu1 N5 C48 C30 12.3(5) no . . . .
Cu1 N5 C48 C53 -168.87(19) no . . . .
C37 N5 C48 C30 -177.6(3) no . . . .
C37 N5 C48 C53 1.2(4) no . . . .
C48 N5 C37 C14 -1.4(4) no . . . .
C48 N5 C37 C17 179.0(3) no . . . .
C12 C6 C25 C36 173.7(4) no . . . .
C12 C6 C25 C54 -5.5(6) no . . . .
C25 C6 C12 C11 -178.4(3) no . . . .
C10 C7 C22 C11 0.0(4) no . . . .
C22 C7 C10 N2 -0.7(4) no . . . .
C22 C7 C10 C9 176.0(3) no . . . .
C23 C8 C26 C9 -3.3(5) no . . . .
C23 C8 C26 C34 178.1(3) no . . . .
C23 C8 C49 C18 -177.3(3) no . . . .
C26 C8 C49 C18 2.2(6) no . . . .
C49 C8 C26 C9 177.2(3) no . . . .
C49 C8 C26 C34 -1.4(5) no . . . .
C10 C9 C21 N4 -0.8(6) no . . . .
C10 C9 C21 C43 175.5(3) no . . . .
C21 C9 C10 N2 2.9(6) no . . . .
C21 C9 C10 C7 -173.3(3) no . . . .
C10 C9 C26 C8 -86.2(4) no . . . .
C10 C9 C26 C34 92.3(4) no . . . .
C26 C9 C10 N2 179.8(3) no . . . .
C26 C9 C10 C7 3.6(5) no . . . .
C21 C9 C26 C8 90.9(4) no . . . .
C21 C9 C26 C34 -90.5(4) no . . . .
C26 C9 C21 N4 -177.7(3) no . . . .
C26 C9 C21 C43 -1.4(5) no . . . .
N2 C11 C12 C6 -173.0(3) no . . . .
N2 C11 C22 C7 0.7(4) no . . . .
C12 C11 C22 C7 179.9(4) no . . . .
C22 C11 C12 C6 7.8(6) no . . . .
C27 C13 C39 C33 170.5(4) no . . . .
C27 C13 C39 C45 -10.8(6) no . . . .
C39 C13 C27 C32 176.7(3) no . . . .
C52 C14 C37 N5 -178.6(4) no . . . .
C52 C14 C37 C17 0.9(7) no . . . .
C37 C14 C53 C48 -0.4(4) no . . . .
C53 C14 C37 N5 1.1(4) no . . . .
C53 C14 C37 C17 -179.4(4) no . . . .
C52 C14 C53 C48 179.4(4) no . . . .
C41 C15 C46 C20 0.6(6) no . . . .
C46 C15 C41 C17 177.0(3) no . . . .
C46 C15 C41 C19 -2.4(5) no . . . .
C32 C16 C43 C21 -0.0(4) no . . . .
C43 C16 C32 N4 0.0(4) no . . . .
C43 C16 C32 C27 -178.4(4) no . . . .
C24 C17 C37 N5 6.7(6) no . . . .
C24 C17 C37 C14 -172.8(4) no . . . .
C37 C17 C24 N3 7.6(6) no . . . .
C37 C17 C24 C38 -171.6(4) no . . . .
C24 C17 C41 C15 -101.6(4) no . . . .
C24 C17 C41 C19 77.8(4) no . . . .
C41 C17 C24 N3 -175.1(3) no . . . .
C41 C17 C24 C38 5.7(6) no . . . .
C37 C17 C41 C15 75.9(4) no . . . .
C37 C17 C41 C19 -104.7(4) no . . . .
C41 C17 C37 N5 -170.6(3) no . . . .
C41 C17 C37 C14 9.9(6) no . . . .
C44 C18 C49 C8 -1.1(6) no . . . .
C49 C18 C44 C34 -0.9(6) no . . . .
C35 C19 C41 C15 1.9(5) no . . . .
C35 C19 C41 C17 -177.5(3) no . . . .
C41 C19 C35 C20 0.3(6) no . . . .
C35 C20 C46 C15 1.6(6) no . . . .
C46 C20 C35 C19 -2.1(6) no . . . .
N4 C21 C43 C16 0.0(4) no . . . .
C9 C21 C43 C16 -176.7(3) no . . . .
N3 C24 C38 C28 0.2(4) no . . . .
N3 C24 C38 C47 -178.0(3) no . . . .
C17 C24 C38 C28 179.5(4) no . . . .
C17 C24 C38 C47 1.3(7) no . . . .
C6 C25 C36 C55 -177.8(3) no . . . .
C6 C25 C54 C56 178.4(4) no . . . .
C36 C25 C54 C56 -0.8(6) no . . . .
C54 C25 C36 C55 1.4(6) no . . . .
C8 C26 C34 C40 -179.5(3) no . . . .
C8 C26 C34 C44 -0.5(5) no . . . .
C9 C26 C34 C40 1.9(5) no . . . .
C9 C26 C34 C44 -179.1(3) no . . . .
C13 C27 C32 N4 -175.6(4) no . . . .
C13 C27 C32 C16 2.6(6) no . . . .
C38 C28 C42 N3 -1.0(5) no . . . .
C38 C28 C42 C31 178.9(4) no . . . .
C42 C28 C38 C24 0.4(4) no . . . .
C42 C28 C38 C47 178.9(3) no . . . .
C50 C29 C51 C33 -0.8(6) no . . . .
C51 C29 C50 C45 1.1(6) no . . . .
C39 C33 C51 C29 -0.6(6) no . . . .
C51 C33 C39 C13 -179.6(3) no . . . .
C51 C33 C39 C45 1.6(6) no . . . .
C26 C34 C44 C18 1.7(6) no . . . .
C40 C34 C44 C18 -179.3(3) no . . . .
C25 C36 C55 C57 -0.7(6) no . . . .
C13 C39 C45 C50 179.9(3) no . . . .
C33 C39 C45 C50 -1.3(5) no . . . .
C39 C45 C50 C29 0.0(6) no . . . .
N5 C48 C53 C14 -0.5(5) no . . . .
C30 C48 C53 C14 178.3(4) no . . . .
C25 C54 C56 C57 -0.4(7) no . . . .
C36 C55 C57 C56 -0.6(6) no . . . .
C54 C56 C57 C55 1.1(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C9 3.365(4) no . .
Cu1 C12 3.230(4) no . .
Cu1 C17 3.367(4) no . .
Cu1 C27 3.240(4) no . .
Cu1 C30 3.280(4) no . .
Cu1 C31 3.223(5) no . .
N2 C21 2.995(5) no . .
N2 C30 3.365(5) no . .
N3 C37 2.990(5) no . .
N4 C10 2.988(5) no . .
N5 C12 3.508(5) no . .
N5 C24 2.984(5) no . .
C6 C22 3.142(6) no . .
C7 C8 3.460(6) no . .
C7 C26 2.931(5) no . .
C8 C10 3.269(6) no . .
C8 C21 3.332(6) no . .
C8 C44 2.788(6) no . .
C9 C11 3.555(6) no . .
C9 C23 2.897(6) no . .
C9 C32 3.553(5) no . .
C9 C40 2.946(6) no . .
C10 C12 3.567(6) no . .
C10 C23 3.450(6) no . .
C10 C34 3.347(6) no . .
C10 C40 3.588(6) no . .
C12 C54 3.011(6) no . .
C13 C16 3.138(6) no . .
C14 C15 3.474(6) no . .
C14 C41 3.010(6) no . .
C15 C24 3.410(5) no . .
C15 C35 2.770(6) no . .
C15 C37 3.190(6) no . .
C15 C47 3.500(6) no . .
C15 C52 3.254(6) no . .
C17 C42 3.572(5) no . .
C17 C47 3.330(6) no . .
C17 C48 3.542(6) no . .
C17 C52 3.308(6) no . .
C18 C26 2.777(6) no . .
C19 C24 3.241(6) no . .
C19 C37 3.433(6) no . .
C19 C38 3.501(6) no . .
C19 C46 2.784(6) no . .
C19 C47 3.252(6) no . .
C19 C52 3.466(6) no . .
C20 C41 2.784(6) no . .
C21 C23 3.485(6) no . .
C21 C27 3.579(6) no . .
C21 C34 3.358(6) no . .
C21 C40 3.545(6) no . .
C25 C57 2.806(6) no . .
C26 C43 2.985(5) no . .
C27 C45 3.017(6) no . .
C29 C39 2.809(6) no . .
C33 C50 2.761(6) no . .
C34 C49 2.799(6) no . .
C36 C56 2.761(6) no . .
C38 C41 3.021(5) no . .
C41 C47 3.050(6) no . .
C41 C52 3.022(6) no . .
C45 C51 2.779(6) no . .
C54 C55 2.761(6) no . .
C7 C7 3.557(5) no . 2_765
C11 C53 3.566(6) no . 1_655
C13 C36 3.458(6) no . 1_545
C13 C55 3.349(6) no . 1_545
C20 C20 3.202(6) no . 2_566
C20 C35 3.493(6) no . 2_566
C22 C23 3.463(6) no . 2_665
C23 C22 3.463(6) no . 2_665
C27 C55 3.538(6) no . 1_545
C35 C20 3.493(6) no . 2_566
C36 C13 3.458(6) no . 1_565
C39 C55 3.554(6) no . 1_545
C39 C57 3.454(6) no . 1_545
C45 C57 3.494(6) no . 1_545
C51 C55 3.421(6) no . 1_445
C53 C11 3.566(6) no . 1_455
C55 C13 3.349(6) no . 1_565
C55 C27 3.538(6) no . 1_565
C55 C39 3.554(6) no . 1_565
C55 C51 3.421(6) no . 1_665
C57 C39 3.454(6) no . 1_565
C57 C45 3.494(6) no . 1_565
Cu1 H12 2.7470 no . .
Cu1 H27 2.7513 no . .
Cu1 H30A 2.8652 no . .
Cu1 H30B 3.5106 no . .
Cu1 H31A 3.2253 no . .
Cu1 H31B 2.9808 no . .
N2 H7 3.1907 no . .
N2 H12 2.5722 no . .
N2 H22 3.1947 no . .
N2 H30A 3.0332 no . .
N2 H30B 3.0628 no . .
N2 H31A 3.4436 no . .
N3 H12 3.0490 no . .
N3 H27 2.8774 no . .
N3 H28 3.1607 no . .
N3 H31A 2.7440 no . .
N3 H31B 2.7427 no . .
N3 H31C 3.2730 no . .
N3 H45 3.5657 no . .
N4 H16 3.1910 no . .
N4 H27 2.5792 no . .
N4 H30A 2.7943 no . .
N4 H31B 3.0083 no . .
N4 H43 3.1929 no . .
N5 H12 2.9084 no . .
N5 H27 2.9979 no . .
N5 H30A 2.5934 no . .
N5 H30B 2.9460 no . .
N5 H30C 3.2131 no . .
N5 H53 3.1706 no . .
C6 H22 3.0726 no . .
C6 H36 2.6330 no . .
C6 H54 2.6767 no . .
C7 H23A 3.0710 no . .
C8 H7 3.0972 no . .
C8 H18 3.2672 no . .
C8 H43 3.2898 no . .
C9 H7 2.8518 no . .
C9 H23A 2.7027 no . .
C9 H23B 2.9683 no . .
C9 H30A 3.3938 no . .
C9 H40B 3.5978 no . .
C9 H40C 2.4455 no . .
C9 H43 2.8630 no . .
C10 H22 3.1792 no . .
C10 H23A 2.8670 no . .
C10 H30A 3.3218 no . .
C10 H30B 3.4787 no . .
C10 H40C 2.9938 no . .
C11 H6 2.6295 no . .
C11 H7 3.1631 no . .
C11 H30B 3.2488 no . .
C12 H22 2.9410 no . .
C12 H54 2.7340 no . .
C13 H16 3.0606 no . .
C13 H33 2.6263 no . .
C13 H45 2.6938 no . .
C14 H15 3.4409 no . .
C15 H19 3.2629 no . .
C15 H20 3.2585 no . .
C15 H45 3.2967 no . .
C15 H47A 2.7573 no . .
C15 H50 3.0487 no . .
C15 H52B 3.2947 no . .
C15 H52C 2.6481 no . .
C16 H13 2.8291 no . .
C16 H27 3.3967 no . .
C17 H15 2.6435 no . .
C17 H19 2.6763 no . .
C17 H27 3.4158 no . .
C17 H45 3.2051 no . .
C17 H47A 3.1995 no . .
C17 H47B 3.5148 no . .
C17 H52B 3.2560 no . .
C17 H52C 3.3920 no . .
C17 H54 3.3875 no . .
C19 H15 3.2613 no . .
C19 H20 3.2674 no . .
C19 H47A 3.1029 no . .
C19 H47B 2.7916 no . .
C19 H52B 2.8405 no . .
C19 H52C 3.4390 no . .
C19 H56 3.4261 no . .
C20 H15 3.2555 no . .
C20 H19 3.2681 no . .
C20 H47A 3.5533 no . .
C21 H16 3.1831 no . .
C21 H23A 3.4366 no . .
C21 H23B 3.1368 no . .
C21 H30A 3.1662 no . .
C21 H31B 3.5361 no . .
C21 H40C 2.9265 no . .
C22 H6 2.8337 no . .
C22 H12 3.3945 no . .
C23 H30A 3.5947 no . .
C23 H49 2.6697 no . .
C24 H15 3.5067 no . .
C24 H19 3.2263 no . .
C24 H27 3.1238 no . .
C24 H28 3.1839 no . .
C24 H45 2.9713 no . .
C24 H47A 2.8806 no . .
C24 H47B 3.0425 no . .
C24 H47C 3.4157 no . .
C25 H12 2.6615 no . .
C25 H55 3.2767 no . .
C25 H56 3.2802 no . .
C26 H7 2.7420 no . .
C26 H23A 2.7231 no . .
C26 H23B 2.8333 no . .
C26 H23C 3.3177 no . .
C26 H40A 3.1741 no . .
C26 H40B 3.1604 no . .
C26 H40C 2.5839 no . .
C26 H43 2.8105 no . .
C26 H44 3.2683 no . .
C26 H49 3.2679 no . .
C27 H16 2.9358 no . .
C27 H45 2.7464 no . .
C28 H31A 3.2116 no . .
C28 H31B 3.2138 no . .
C28 H31C 2.6992 no . .
C28 H47A 3.2247 no . .
C28 H47B 3.0805 no . .
C28 H47C 2.6082 no . .
C29 H33 3.2547 no . .
C29 H45 3.2638 no . .
C30 H23A 3.4454 no . .
C30 H53 2.8996 no . .
C31 H28 2.9141 no . .
C32 H13 2.6417 no . .
C32 H30A 3.5051 no . .
C32 H31B 3.5316 no . .
C32 H43 3.1661 no . .
C33 H13 2.6149 no . .
C33 H29 3.2624 no . .
C33 H45 3.2667 no . .
C34 H7 3.2762 no . .
C34 H18 3.2691 no . .
C34 H43 3.3003 no . .
C35 H46 3.2598 no . .
C35 H47A 3.5187 no . .
C35 H47B 3.2436 no . .
C35 H52B 3.4191 no . .
C36 H6 2.6100 no . .
C36 H54 3.2559 no . .
C36 H57 3.2499 no . .
C37 H12 3.3095 no . .
C37 H15 3.1207 no . .
C37 H19 3.5349 no . .
C37 H27 3.4300 no . .
C37 H52A 3.4294 no . .
C37 H52B 2.9129 no . .
C37 H52C 2.9857 no . .
C37 H53 3.1771 no . .
C37 H54 3.3867 no . .
C38 H19 3.5349 no . .
C38 H45 3.1040 no . .
C39 H27 2.6588 no . .
C39 H50 3.2749 no . .
C39 H51 3.2852 no . .
C40 H44 2.6663 no . .
C41 H35 3.2671 no . .
C41 H46 3.2721 no . .
C41 H47A 2.6694 no . .
C41 H47B 3.0249 no . .
C41 H52B 2.7871 no . .
C41 H52C 2.8354 no . .
C42 H27 3.5177 no . .
C43 H23B 3.2559 no . .
C43 H40C 3.5356 no . .
C44 H40A 2.7638 no . .
C44 H40B 2.7671 no . .
C44 H40C 3.3114 no . .
C44 H49 3.2570 no . .
C45 H13 3.3331 no . .
C45 H15 3.0480 no . .
C45 H27 2.7040 no . .
C45 H29 3.2647 no . .
C45 H33 3.2665 no . .
C45 H47A 3.5383 no . .
C46 H35 3.2570 no . .
C46 H47A 3.2168 no . .
C46 H50 3.3524 no . .
C46 H52C 3.1715 no . .
C47 H19 3.5039 no . .
C47 H28 2.8075 no . .
C47 H45 3.5110 no . .
C47 H50 3.5349 no . .
C48 H12 3.5212 no . .
C49 H23A 3.1897 no . .
C49 H23B 3.0866 no . .
C49 H23C 2.5591 no . .
C49 H44 3.2545 no . .
C50 H15 3.0343 no . .
C50 H47A 3.3647 no . .
C50 H51 3.2540 no . .
C51 H50 3.2491 no . .
C52 H15 3.4573 no . .
C52 H53 2.7976 no . .
C53 H30A 3.3314 no . .
C53 H30B 3.0337 no . .
C53 H30C 2.7329 no . .
C53 H52A 2.5973 no . .
C53 H52B 3.1742 no . .
C53 H52C 3.1078 no . .
C54 H6 3.3197 no . .
C54 H12 2.6975 no . .
C54 H19 3.4781 no . .
C54 H36 3.2543 no . .
C54 H57 3.2626 no . .
C55 H56 3.2446 no . .
C56 H19 3.3200 no . .
C56 H55 3.2437 no . .
C57 H36 3.2452 no . .
C57 H54 3.2566 no . .
H6 H12 2.7783 no . .
H6 H22 2.5006 no . .
H6 H36 2.4129 no . .
H7 H22 2.4993 no . .
H7 H23A 3.0929 no . .
H12 H54 2.1527 no . .
H13 H16 2.4817 no . .
H13 H27 2.7810 no . .
H13 H33 2.4172 no . .
H15 H45 2.7164 no . .
H15 H46 2.3413 no . .
H15 H47A 3.1002 no . .
H15 H50 2.6875 no . .
H15 H52C 2.7888 no . .
H16 H43 2.5039 no . .
H18 H44 2.3277 no . .
H18 H49 2.3269 no . .
H19 H35 2.3412 no . .
H19 H47B 2.9247 no . .
H19 H52B 3.0574 no . .
H19 H54 2.9223 no . .
H19 H56 2.6031 no . .
H20 H35 2.3370 no . .
H20 H46 2.3329 no . .
H23A H30A 3.0162 no . .
H23A H30B 3.1165 no . .
H23A H49 3.3996 no . .
H23B H30A 3.2590 no . .
H23B H43 3.1991 no . .
H23B H49 3.2545 no . .
H23C H49 2.3476 no . .
H27 H45 2.1796 no . .
H28 H31A 3.5635 no . .
H28 H31B 3.5605 no . .
H28 H31C 2.6678 no . .
H28 H47A 3.5710 no . .
H28 H47B 3.3329 no . .
H28 H47C 2.5333 no . .
H29 H50 2.3400 no . .
H29 H51 2.3337 no . .
H30B H53 3.2518 no . .
H30C H53 2.7420 no . .
H31B H40C 3.3725 no . .
H33 H51 2.3338 no . .
H36 H55 2.3131 no . .
H40A H44 2.7098 no . .
H40B H44 2.7095 no . .
H40C H44 3.5972 no . .
H45 H47A 3.0165 no . .
H45 H50 2.3149 no . .
H46 H50 3.2349 no . .
H46 H52C 3.5987 no . .
H47A H50 2.6578 no . .
H52A H53 2.5167 no . .
H52B H53 3.5059 no . .
H52C H53 3.3940 no . .
H54 H56 2.3310 no . .
H55 H57 2.3272 no . .
H56 H57 2.3362 no . .
N2 H53 3.5637 no . 1_655
C6 H18 3.2299 no . 2_765
C6 H23C 2.9400 no . 2_665
C6 H52A 3.1289 no . 1_655
C6 H53 3.1650 no . 1_655
C7 H7 2.8563 no . 2_765
C7 H22 3.5973 no . 2_765
C7 H30B 3.5534 no . 2_665
C7 H30C 2.9895 no . 1_655
C7 H30C 3.3611 no . 2_665
C8 H16 2.9445 no . 2_655
C8 H30B 3.3220 no . 2_665
C10 H30C 3.5355 no . 1_655
C11 H23C 2.9119 no . 2_665
C11 H53 2.8051 no . 1_655
C12 H23C 3.0054 no . 2_665
C12 H52A 3.1985 no . 1_655
C12 H53 2.8689 no . 1_655
C13 H18 3.5092 no . 2_655
C13 H31C 3.4065 no . 1_455
C13 H49 3.4960 no . 2_655
C13 H55 3.4740 no . 1_545
C14 H31A 3.1846 no . 1_455
C15 H28 3.2988 no . 1_455
C16 H23B 3.5250 no . 2_655
C16 H36 3.4575 no . 1_545
C16 H43 3.2924 no . 2_655
C16 H44 3.3383 no . 2_755
C18 H6 2.9627 no . 2_765
C18 H13 3.1221 no . 2_655
C18 H16 3.5271 no . 2_655
C18 H22 3.1929 no . 2_765
C18 H33 3.4173 no . 2_655
C18 H36 3.3780 no . 2_765
C18 H40B 3.5493 no . 2_755
C18 H53 3.5607 no . 2_665
C19 H19 3.3607 no . 2_666
C19 H35 3.0205 no . 2_666
C19 H47B 3.5954 no . 2_666
C20 H20 3.1481 no . 2_566
C20 H51 3.1912 no . 2_556
C20 H52B 3.4726 no . 2_566
C20 H52C 3.5125 no . 2_566
C20 H56 3.4393 no . 2_666
C22 H7 3.0343 no . 2_765
C22 H23A 3.3506 no . 2_665
C22 H23B 3.5814 no . 2_665
C22 H23C 2.9253 no . 2_665
C22 H30C 3.1782 no . 1_655
C22 H53 2.9761 no . 1_655
C23 H6 3.4490 no . 2_665
C23 H16 3.1738 no . 2_655
C23 H22 3.3479 no . 2_665
C23 H30B 2.9495 no . 2_665
C25 H52A 3.0833 no . 1_655
C27 H31C 3.5999 no . 1_455
C27 H36 3.5849 no . 1_545
C27 H55 3.3243 no . 1_545
C28 H15 3.0249 no . 1_655
C28 H46 3.1658 no . 1_655
C28 H55 2.9137 no . 1_545
C29 H28 3.3698 no . 1_455
C29 H29 3.4667 no . 2_556
C29 H46 3.0537 no . 2_556
C29 H47C 3.1225 no . 2_656
C30 H7 3.3259 no . 2_665
C30 H23A 3.5445 no . 2_665
C30 H23C 3.5899 no . 2_665
C30 H40A 3.3891 no . 1_455
C31 H15 3.2371 no . 1_655
C31 H55 3.2062 no . 1_545
C32 H36 3.4573 no . 1_545
C33 H18 3.3924 no . 2_655
C33 H31C 3.5804 no . 1_455
C34 H22 3.1755 no . 2_765
C34 H40B 3.0651 no . 2_755
C35 H19 2.9457 no . 2_666
C35 H20 3.2469 no . 2_566
C35 H47B 3.2930 no . 2_666
C35 H56 3.2834 no . 2_666
C36 H13 3.3651 no . 1_565
C36 H18 3.2363 no . 2_765
C36 H33 3.4655 no . 1_665
C36 H51 3.5347 no . 1_665
C37 H31A 3.4240 no . 1_455
C38 H35 3.5229 no . 2_666
C38 H46 3.5517 no . 1_655
C39 H31C 2.9590 no . 1_455
C39 H57 3.5993 no . 1_545
C40 H40B 3.4510 no . 2_755
C40 H43 3.4353 no . 2_755
C42 H15 3.2800 no . 1_655
C42 H55 2.9492 no . 1_545
C43 H43 3.0890 no . 2_655
C43 H44 3.0467 no . 2_755
C44 H6 3.0695 no . 2_765
C44 H22 2.9375 no . 2_765
C44 H40B 2.9735 no . 2_755
C45 H31C 2.8473 no . 1_455
C45 H57 3.2670 no . 1_545
C46 H20 3.5062 no . 2_566
C46 H28 3.3332 no . 1_455
C46 H29 3.1337 no . 2_556
C46 H35 3.4842 no . 2_566
C46 H51 3.3166 no . 2_556
C47 H35 3.3788 no . 2_666
C47 H46 3.5217 no . 1_655
C47 H56 3.0376 no . 2_666
C47 H57 3.2660 no . 2_666
C48 H31A 3.4768 no . 1_455
C49 H13 2.9489 no . 2_655
C49 H16 2.8441 no . 2_655
C49 H30B 3.5837 no . 2_665
C49 H53 3.4412 no . 2_665
C50 H28 3.1953 no . 1_455
C50 H29 3.4119 no . 2_556
C50 H31C 3.3710 no . 1_455
C50 H47C 3.2748 no . 2_656
C50 H57 3.5312 no . 1_545
C51 H20 3.5000 no . 2_556
C51 H46 3.2947 no . 2_556
C51 H52B 3.3920 no . 1_545
C51 H55 3.4958 no . 1_445
C52 H20 2.9135 no . 2_566
C52 H33 3.5709 no . 1_565
C52 H51 3.3366 no . 1_565
C53 H31A 3.2147 no . 1_455
C53 H49 3.4570 no . 2_665
C54 H52A 3.1802 no . 1_655
C55 H51 3.2486 no . 1_665
C56 H47B 3.3163 no . 2_666
C56 H51 3.5447 no . 1_665
C57 H47A 3.5742 no . 2_666
C57 H51 3.2499 no . 1_665
H6 C18 2.9627 no . 2_765
H6 C23 3.4490 no . 2_665
H6 C44 3.0695 no . 2_765
H6 H18 2.6105 no . 2_765
H6 H23B 3.4162 no . 2_665
H6 H23C 2.6419 no . 2_665
H6 H44 2.8166 no . 2_765
H6 H53 3.2265 no . 1_655
H7 C7 2.8563 no . 2_765
H7 C22 3.0343 no . 2_765
H7 C30 3.3259 no . 2_665
H7 H7 2.3382 no . 2_765
H7 H22 2.7273 no . 2_765
H7 H30B 3.0786 no . 2_665
H7 H30C 3.0642 no . 1_655
H7 H30C 2.6928 no . 2_665
H12 H52A 3.1000 no . 1_655
H12 H53 3.3029 no . 1_655
H13 C18 3.1221 no . 2_655
H13 C36 3.3651 no . 1_545
H13 C49 2.9489 no . 2_655
H13 H18 2.8695 no . 2_655
H13 H36 3.5122 no . 1_545
H13 H49 2.5541 no . 2_655
H15 C28 3.0249 no . 1_455
H15 C31 3.2371 no . 1_455
H15 C42 3.2800 no . 1_455
H15 H28 2.6544 no . 1_455
H15 H31A 3.2348 no . 1_455
H15 H31C 2.7648 no . 1_455
H16 C8 2.9445 no . 2_655
H16 C18 3.5271 no . 2_655
H16 C23 3.1738 no . 2_655
H16 C49 2.8441 no . 2_655
H16 H23B 2.8272 no . 2_655
H16 H23C 3.2312 no . 2_655
H16 H36 3.4812 no . 1_545
H16 H43 3.1071 no . 2_655
H16 H44 3.3744 no . 2_755
H16 H49 2.8705 no . 2_655
H18 C6 3.2299 no . 2_765
H18 C13 3.5092 no . 2_655
H18 C33 3.3924 no . 2_655
H18 C36 3.2363 no . 2_765
H18 H6 2.6105 no . 2_765
H18 H13 2.8695 no . 2_655
H18 H22 3.5590 no . 2_765
H18 H33 2.6461 no . 2_655
H18 H36 2.5861 no . 2_765
H18 H53 3.4727 no . 2_665
H19 C19 3.3607 no . 2_666
H19 C35 2.9457 no . 2_666
H19 H19 3.1677 no . 2_666
H19 H35 2.3739 no . 2_666
H19 H47B 3.1628 no . 2_666
H20 C20 3.1481 no . 2_566
H20 C35 3.2469 no . 2_566
H20 C46 3.5062 no . 2_566
H20 C51 3.5000 no . 2_556
H20 C52 2.9135 no . 2_566
H20 H20 3.3730 no . 2_566
H20 H35 3.4997 no . 2_566
H20 H51 2.6264 no . 2_556
H20 H52A 3.0557 no . 2_566
H20 H52B 2.5375 no . 2_566
H20 H52C 2.6771 no . 2_566
H20 H56 3.5280 no . 2_666
H22 C7 3.5973 no . 2_765
H22 C18 3.1929 no . 2_765
H22 C23 3.3479 no . 2_665
H22 C34 3.1755 no . 2_765
H22 C44 2.9375 no . 2_765
H22 H7 2.7273 no . 2_765
H22 H18 3.5590 no . 2_765
H22 H23A 3.3975 no . 2_665
H22 H23B 3.2097 no . 2_665
H22 H23C 2.8971 no . 2_665
H22 H30C 3.3969 no . 1_655
H22 H40A 3.4259 no . 2_765
H22 H44 3.1795 no . 2_765
H22 H53 3.0559 no . 1_655
H23A C22 3.3506 no . 2_665
H23A C30 3.5445 no . 2_665
H23A H22 3.3975 no . 2_665
H23A H23A 3.3920 no . 2_665
H23A H30B 2.6046 no . 2_665
H23B C16 3.5250 no . 2_655
H23B C22 3.5814 no . 2_665
H23B H6 3.4162 no . 2_665
H23B H16 2.8272 no . 2_655
H23B H22 3.2097 no . 2_665
H23B H40A 2.7933 no . 1_455
H23B H43 3.4062 no . 2_655
H23B H44 3.2288 no . 1_455
H23C C6 2.9400 no . 2_665
H23C C11 2.9119 no . 2_665
H23C C12 3.0054 no . 2_665
H23C C22 2.9253 no . 2_665
H23C C30 3.5899 no . 2_665
H23C H6 2.6419 no . 2_665
H23C H16 3.2312 no . 2_655
H23C H22 2.8971 no . 2_665
H23C H30B 2.6579 no . 2_665
H27 H31C 3.2935 no . 1_455
H27 H55 3.3357 no . 1_545
H28 C15 3.2988 no . 1_655
H28 C29 3.3698 no . 1_655
H28 C46 3.3332 no . 1_655
H28 C50 3.1953 no . 1_655
H28 H15 2.6544 no . 1_655
H28 H29 3.4740 no . 1_655
H28 H29 3.1563 no . 2_656
H28 H46 2.7322 no . 1_655
H28 H50 3.1959 no . 1_655
H28 H55 2.9370 no . 1_545
H29 C29 3.4667 no . 2_556
H29 C46 3.1337 no . 2_556
H29 C50 3.4119 no . 2_556
H29 H28 3.4740 no . 1_455
H29 H28 3.1563 no . 2_656
H29 H29 2.9141 no . 2_556
H29 H46 2.4144 no . 2_556
H29 H47C 3.0192 no . 2_656
H29 H50 2.7993 no . 2_556
H30A H40A 2.8180 no . 1_455
H30A H40C 3.5868 no . 1_455
H30B C7 3.5534 no . 2_665
H30B C8 3.3220 no . 2_665
H30B C23 2.9495 no . 2_665
H30B C49 3.5837 no . 2_665
H30B H7 3.0786 no . 2_665
H30B H23A 2.6046 no . 2_665
H30B H23C 2.6579 no . 2_665
H30B H49 3.4414 no . 2_665
H30C C7 2.9895 no . 1_455
H30C C7 3.3611 no . 2_665
H30C C10 3.5355 no . 1_455
H30C C22 3.1782 no . 1_455
H30C H7 3.0642 no . 1_455
H30C H7 2.6928 no . 2_665
H30C H22 3.3969 no . 1_455
H30C H40A 3.0589 no . 1_455
H30C H40C 3.4232 no . 1_455
H31A C14 3.1846 no . 1_655
H31A C37 3.4240 no . 1_655
H31A C48 3.4768 no . 1_655
H31A C53 3.2147 no . 1_655
H31A H15 3.2348 no . 1_655
H31A H52C 3.4170 no . 1_655
H31A H53 3.5506 no . 1_655
H31B H36 3.3549 no . 1_545
H31B H55 2.9739 no . 1_545
H31C C13 3.4065 no . 1_655
H31C C27 3.5999 no . 1_655
H31C C33 3.5804 no . 1_655
H31C C39 2.9590 no . 1_655
H31C C45 2.8473 no . 1_655
H31C C50 3.3710 no . 1_655
H31C H15 2.7648 no . 1_655
H31C H27 3.2935 no . 1_655
H31C H45 2.9953 no . 1_655
H31C H55 3.1470 no . 1_545
H33 C18 3.4173 no . 2_655
H33 C36 3.4655 no . 1_445
H33 C52 3.5709 no . 1_545
H33 H18 2.6461 no . 2_655
H33 H36 3.3732 no . 1_445
H33 H49 3.1777 no . 2_655
H33 H52A 3.1309 no . 1_545
H33 H52B 3.2309 no . 1_545
H35 C19 3.0205 no . 2_666
H35 C38 3.5229 no . 2_666
H35 C46 3.4842 no . 2_566
H35 C47 3.3788 no . 2_666
H35 H19 2.3739 no . 2_666
H35 H20 3.4997 no . 2_566
H35 H35 3.4927 no . 2_666
H35 H46 3.2657 no . 2_566
H35 H47B 2.5445 no . 2_666
H35 H52C 3.5166 no . 2_566
H35 H56 3.2980 no . 2_666
H36 C16 3.4575 no . 1_565
H36 C18 3.3780 no . 2_765
H36 C27 3.5849 no . 1_565
H36 C32 3.4573 no . 1_565
H36 H13 3.5122 no . 1_565
H36 H16 3.4812 no . 1_565
H36 H18 2.5861 no . 2_765
H36 H31B 3.3549 no . 1_565
H36 H33 3.3732 no . 1_665
H36 H44 3.2020 no . 2_765
H40A C30 3.3891 no . 1_655
H40A H22 3.4259 no . 2_765
H40A H23B 2.7933 no . 1_655
H40A H30A 2.8180 no . 1_655
H40A H30C 3.0589 no . 1_655
H40A H43 3.2956 no . 2_755
H40B C18 3.5493 no . 2_755
H40B C34 3.0651 no . 2_755
H40B C40 3.4510 no . 2_755
H40B C44 2.9735 no . 2_755
H40B H40B 2.8891 no . 2_755
H40B H43 2.8030 no . 2_755
H40B H44 3.0700 no . 2_755
H40C H30A 3.5868 no . 1_655
H40C H30C 3.4232 no . 1_655
H43 C16 3.2924 no . 2_655
H43 C40 3.4353 no . 2_755
H43 C43 3.0890 no . 2_655
H43 H16 3.1071 no . 2_655
H43 H23B 3.4062 no . 2_655
H43 H40A 3.2956 no . 2_755
H43 H40B 2.8030 no . 2_755
H43 H43 2.6906 no . 2_655
H43 H44 2.8202 no . 2_755
H44 C16 3.3383 no . 2_755
H44 C43 3.0467 no . 2_755
H44 H6 2.8166 no . 2_765
H44 H16 3.3744 no . 2_755
H44 H22 3.1795 no . 2_765
H44 H23B 3.2288 no . 1_655
H44 H36 3.2020 no . 2_765
H44 H40B 3.0700 no . 2_755
H44 H43 2.8202 no . 2_755
H45 H31C 2.9953 no . 1_455
H45 H55 3.3751 no . 1_545
H45 H57 3.3834 no . 1_545
H46 C28 3.1658 no . 1_455
H46 C29 3.0537 no . 2_556
H46 C38 3.5517 no . 1_455
H46 C47 3.5217 no . 1_455
H46 C51 3.2947 no . 2_556
H46 H28 2.7322 no . 1_455
H46 H29 2.4144 no . 2_556
H46 H35 3.2657 no . 2_566
H46 H47B 3.2811 no . 1_455
H46 H47C 3.2352 no . 1_455
H46 H51 2.8923 no . 2_556
H47A C57 3.5742 no . 2_666
H47A H56 3.0514 no . 2_666
H47A H57 2.9252 no . 2_666
H47B C19 3.5954 no . 2_666
H47B C35 3.2930 no . 2_666
H47B C56 3.3163 no . 2_666
H47B H19 3.1628 no . 2_666
H47B H35 2.5445 no . 2_666
H47B H46 3.2811 no . 1_655
H47B H56 2.4585 no . 2_666
H47B H57 3.3955 no . 2_666
H47C C29 3.1225 no . 2_656
H47C C50 3.2748 no . 2_656
H47C H29 3.0192 no . 2_656
H47C H46 3.2352 no . 1_655
H47C H50 3.2607 no . 2_656
H47C H56 3.1315 no . 2_666
H47C H57 2.9544 no . 2_666
H49 C13 3.4960 no . 2_655
H49 C53 3.4570 no . 2_665
H49 H13 2.5541 no . 2_655
H49 H16 2.8705 no . 2_655
H49 H30B 3.4414 no . 2_665
H49 H33 3.1777 no . 2_655
H49 H53 3.2482 no . 2_665
H50 H28 3.1959 no . 1_455
H50 H29 2.7993 no . 2_556
H50 H47C 3.2607 no . 2_656
H51 C20 3.1912 no . 2_556
H51 C36 3.5347 no . 1_445
H51 C46 3.3166 no . 2_556
H51 C52 3.3366 no . 1_545
H51 C55 3.2486 no . 1_445
H51 C56 3.5447 no . 1_445
H51 C57 3.2499 no . 1_445
H51 H20 2.6264 no . 2_556
H51 H46 2.8923 no . 2_556
H51 H52A 3.0114 no . 1_545
H51 H52B 2.7857 no . 1_545
H51 H55 3.5692 no . 1_445
H51 H57 3.5651 no . 1_445
H52A C6 3.1289 no . 1_455
H52A C12 3.1985 no . 1_455
H52A C25 3.0833 no . 1_455
H52A C54 3.1802 no . 1_455
H52A H12 3.1000 no . 1_455
H52A H20 3.0557 no . 2_566
H52A H33 3.1309 no . 1_565
H52A H51 3.0114 no . 1_565
H52A H54 3.2027 no . 1_455
H52B C20 3.4726 no . 2_566
H52B C51 3.3920 no . 1_565
H52B H20 2.5375 no . 2_566
H52B H33 3.2309 no . 1_565
H52B H51 2.7857 no . 1_565
H52C C20 3.5125 no . 2_566
H52C H20 2.6771 no . 2_566
H52C H31A 3.4170 no . 1_455
H52C H35 3.5166 no . 2_566
H53 N2 3.5637 no . 1_455
H53 C6 3.1650 no . 1_455
H53 C11 2.8051 no . 1_455
H53 C12 2.8689 no . 1_455
H53 C18 3.5607 no . 2_665
H53 C22 2.9761 no . 1_455
H53 C49 3.4412 no . 2_665
H53 H6 3.2265 no . 1_455
H53 H12 3.3029 no . 1_455
H53 H18 3.4727 no . 2_665
H53 H22 3.0559 no . 1_455
H53 H31A 3.5506 no . 1_455
H53 H49 3.2482 no . 2_665
H54 H52A 3.2027 no . 1_655
H55 C13 3.4740 no . 1_565
H55 C27 3.3243 no . 1_565
H55 C28 2.9137 no . 1_565
H55 C31 3.2062 no . 1_565
H55 C42 2.9492 no . 1_565
H55 C51 3.4958 no . 1_665
H55 H27 3.3357 no . 1_565
H55 H28 2.9370 no . 1_565
H55 H31B 2.9739 no . 1_565
H55 H31C 3.1470 no . 1_565
H55 H45 3.3751 no . 1_565
H55 H51 3.5692 no . 1_665
H56 C20 3.4393 no . 2_666
H56 C35 3.2834 no . 2_666
H56 C47 3.0376 no . 2_666
H56 H20 3.5280 no . 2_666
H56 H35 3.2980 no . 2_666
H56 H47A 3.0514 no . 2_666
H56 H47B 2.4585 no . 2_666
H56 H47C 3.1315 no . 2_666
H57 C39 3.5993 no . 1_565
H57 C45 3.2670 no . 1_565
H57 C47 3.2660 no . 2_666
H57 C50 3.5312 no . 1_565
H57 H45 3.3834 no . 1_565
H57 H47A 2.9252 no . 2_666
H57 H47B 3.3955 no . 2_666
H57 H47C 2.9544 no . 2_666
H57 H51 3.5651 no . 1_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        'heteroleptic bis(dipyrrinato)copper'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, 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_heteroNi
_database_code_depnum_ccdc_archive 'CCDC 1047912'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H46 N4 Ni'
_chemical_formula_moiety         'C52 H46 N4 Ni'
_chemical_formula_weight         785.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.0620(12)
_cell_length_b                   12.0416(18)
_cell_length_c                   21.376(4)
_cell_angle_alpha                87.391(3)
_cell_angle_beta                 88.849(4)
_cell_angle_gamma                88.017(3)
_cell_volume                     2071.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6293
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828.00
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.950

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            16143
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9013
_reflns_number_gt                8033
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1018
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9013
_refine_ls_number_parameters     520
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0491P)²+0.8654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41596(3) 0.199394(16) 0.797213(9) 0.02703(7) Uani 1.0 2 d . . .
N1 N 0.42867(17) 0.32592(11) 0.85111(6) 0.0268(3) Uani 1.0 2 d . . .
N2 N 0.62823(17) 0.12748(11) 0.77571(6) 0.0273(3) Uani 1.0 2 d . . .
N3 N 0.29464(16) 0.11206(11) 0.86087(6) 0.0237(3) Uani 1.0 2 d . . .
N4 N 0.35769(17) 0.22295(11) 0.71015(6) 0.0277(3) Uani 1.0 2 d . . .
C6 C 0.16363(19) 0.05590(13) 0.95155(7) 0.0255(3) Uani 1.0 2 d . . .
C7 C 0.25652(19) 0.00433(13) 0.85743(7) 0.0243(3) Uani 1.0 2 d . . .
C8 C 0.26680(19) 0.25184(12) 0.94138(7) 0.0233(3) Uani 1.0 2 d . . .
C9 C 0.3004(2) -0.05536(13) 0.80194(7) 0.0278(4) Uani 1.0 2 d . . .
C10 C 0.2836(2) -0.16431(14) 0.79538(7) 0.0290(4) Uani 1.0 2 d . . .
C11 C 0.24046(18) 0.14665(12) 0.91874(7) 0.0227(3) Uani 1.0 2 d . . .
C12 C 0.1996(2) 0.27315(12) 1.00597(7) 0.0255(3) Uani 1.0 2 d . . .
C13 C 0.4603(2) 0.20846(13) 0.65755(7) 0.0256(3) Uani 1.0 2 d . . .
C14 C 0.1733(2) -0.03300(13) 0.91366(7) 0.0272(4) Uani 1.0 2 d . . .
C15 C 0.6883(2) 0.10346(13) 0.71543(7) 0.0266(3) Uani 1.0 2 d . . .
C16 C 0.3560(2) 0.33555(13) 0.91003(7) 0.0252(3) Uani 1.0 2 d . . .
C17 C 0.6128(2) 0.14684(13) 0.66089(7) 0.0253(3) Uani 1.0 2 d . . .
C18 C 0.0766(3) 0.30541(16) 1.12569(9) 0.0429(5) Uani 1.0 2 d . . .
C19 C 0.8392(3) 0.19201(15) 0.58388(8) 0.0345(4) Uani 1.0 2 d . . .
C20 C 0.2981(3) 0.24254(14) 1.05749(8) 0.0313(4) Uani 1.0 2 d . . .
C21 C 0.4901(3) 0.49387(14) 0.88731(8) 0.0363(4) Uani 1.0 2 d . . .
C22 C 0.6542(3) 0.04950(16) 0.56011(8) 0.0355(4) Uani 1.0 2 d . . .
C23 C 0.8340(3) 0.03066(15) 0.72256(8) 0.0333(4) Uani 1.0 2 d . . .
C24 C 0.0399(3) 0.32031(13) 1.01383(8) 0.0316(4) Uani 1.0 2 d . . .
C25 C 0.7086(3) 0.08588(19) 0.88596(8) 0.0443(5) Uani 1.0 2 d . . .
C26 C 0.6733(3) 0.52689(14) 0.75734(8) 0.0332(4) Uani 1.0 2 d . . .
C27 C 0.3835(3) 0.26642(14) 0.60487(8) 0.0306(4) Uani 1.0 2 d . . .
C28 C 0.5958(3) 0.43547(14) 0.77763(8) 0.0331(4) Uani 1.0 2 d . . .
C29 C 0.2852(3) -0.33647(16) 0.73716(9) 0.0405(5) Uani 1.0 2 d . . .
C30 C 0.4711(3) 0.19475(18) 1.04939(9) 0.0427(5) Uani 1.0 2 d . . .
C31 C 0.5094(3) 0.42034(13) 0.83694(8) 0.0298(4) Uani 1.0 2 d . . .
C32 C 0.2231(3) 0.28427(14) 0.69174(8) 0.0323(4) Uani 1.0 2 d . . .
C33 C 0.3233(3) -0.22526(14) 0.73883(8) 0.0310(4) Uani 1.0 2 d . . .
C34 C 0.3951(3) 0.44111(13) 0.93253(8) 0.0315(4) Uani 1.0 2 d . . .
C35 C 0.7032(2) 0.12858(13) 0.60043(7) 0.0272(4) Uani 1.0 2 d . . .
C36 C 0.2364(3) 0.31244(15) 0.62764(8) 0.0346(4) Uani 1.0 2 d . . .
C37 C 0.9066(3) 0.58494(18) 0.57859(10) 0.0485(5) Uani 1.0 2 d . . .
C38 C 0.8683(3) 0.10247(18) 0.48616(8) 0.0450(5) Uani 1.0 2 d . . .
C39 C 0.7303(3) 0.07590(15) 0.81683(8) 0.0328(4) Uani 1.0 2 d . . .
C40 C 0.0857(3) 0.31362(19) 0.73679(10) 0.0473(5) Uani 1.0 2 d . . .
C41 C 0.7522(2) 0.54527(14) 0.69566(8) 0.0315(4) Uani 1.0 2 d . . .
C42 C 0.9207(3) 0.17916(17) 0.52682(9) 0.0431(5) Uani 1.0 2 d . . .
C43 C 0.8468(3) 0.63889(17) 0.68375(10) 0.0436(5) Uani 1.0 2 d . . .
C44 C -0.0190(3) 0.33670(15) 1.07482(9) 0.0407(5) Uani 1.0 2 d . . .
C45 C -0.0673(3) 0.35344(17) 0.95846(10) 0.0440(5) Uani 1.0 2 d . . .
C46 C 0.7347(3) 0.47300(15) 0.64674(9) 0.0375(4) Uani 1.0 2 d . . .
C47 C 0.9438(3) -0.0228(2) 0.67403(9) 0.0514(6) Uani 1.0 2 d . . .
C48 C 0.4408(3) 0.28290(18) 0.53791(8) 0.0449(5) Uani 1.0 2 d . . .
C49 C 0.2325(3) 0.25804(15) 1.11757(8) 0.0392(5) Uani 1.0 2 d . . .
C50 C 0.8112(3) 0.49315(17) 0.58935(9) 0.0445(5) Uani 1.0 2 d . . .
C51 C 0.7373(3) 0.03629(18) 0.50327(9) 0.0450(5) Uani 1.0 2 d . . .
C52 C 0.3865(3) -0.34544(19) 0.63137(10) 0.0523(6) Uani 1.0 2 d . . .
C53 C 0.8559(3) 0.01471(17) 0.78564(8) 0.0383(4) Uani 1.0 2 d . . .
C54 C 0.3167(3) -0.39615(18) 0.68372(11) 0.0513(6) Uani 1.0 2 d . . .
C55 C 0.3972(4) -0.17547(17) 0.68552(9) 0.0520(6) Uani 1.0 2 d . . .
C56 C 0.9245(3) 0.65787(19) 0.62579(11) 0.0527(6) Uani 1.0 2 d . . .
C57 C 0.4270(4) -0.2361(2) 0.63247(10) 0.0606(7) Uani 1.0 2 d . . .
H6 H 0.1146 0.0568 0.9923 0.0306 Uiso 1.0 2 calc R . .
H9 H 0.3449 -0.0136 0.7672 0.0334 Uiso 1.0 2 calc R . .
H10 H 0.2419 -0.2062 0.8307 0.0348 Uiso 1.0 2 calc R . .
H14 H 0.1327 -0.1051 0.9230 0.0326 Uiso 1.0 2 calc R . .
H18 H 0.0344 0.3167 1.1668 0.0515 Uiso 1.0 2 calc R . .
H19 H 0.8766 0.2445 0.6118 0.0413 Uiso 1.0 2 calc R . .
H21 H 0.5346 0.5656 0.8891 0.0436 Uiso 1.0 2 calc R . .
H22 H 0.5633 0.0041 0.5714 0.0426 Uiso 1.0 2 calc R . .
H25A H 0.6503 0.1565 0.8944 0.0532 Uiso 1.0 2 calc R . .
H25B H 0.8177 0.0836 0.9055 0.0532 Uiso 1.0 2 calc R . .
H25C H 0.6437 0.0241 0.9033 0.0532 Uiso 1.0 2 calc R . .
H26 H 0.6777 0.5854 0.7856 0.0399 Uiso 1.0 2 calc R . .
H28 H 0.5978 0.3750 0.7506 0.0397 Uiso 1.0 2 calc R . .
H29 H 0.2366 -0.3725 0.7731 0.0487 Uiso 1.0 2 calc R . .
H30A H 0.4686 0.1286 1.0244 0.0512 Uiso 1.0 2 calc R . .
H30B H 0.5171 0.1742 1.0906 0.0512 Uiso 1.0 2 calc R . .
H30C H 0.5407 0.2503 1.0279 0.0512 Uiso 1.0 2 calc R . .
H34 H 0.3614 0.4695 0.9717 0.0378 Uiso 1.0 2 calc R . .
H36 H 0.1576 0.3559 0.6038 0.0415 Uiso 1.0 2 calc R . .
H37 H 0.9598 0.5980 0.5390 0.0582 Uiso 1.0 2 calc R . .
H38 H 0.9222 0.0953 0.4466 0.0540 Uiso 1.0 2 calc R . .
H40A H 0.1330 0.3356 0.7761 0.0568 Uiso 1.0 2 calc R . .
H40B H 0.0167 0.2490 0.7451 0.0568 Uiso 1.0 2 calc R . .
H40C H 0.0176 0.3755 0.7187 0.0568 Uiso 1.0 2 calc R . .
H42 H 1.0130 0.2233 0.5157 0.0518 Uiso 1.0 2 calc R . .
H43 H 0.8584 0.6904 0.7156 0.0523 Uiso 1.0 2 calc R . .
H44 H -0.1263 0.3698 1.0812 0.0488 Uiso 1.0 2 calc R . .
H45A H -0.0290 0.4233 0.9387 0.0528 Uiso 1.0 2 calc R . .
H45B H -0.1829 0.3636 0.9727 0.0528 Uiso 1.0 2 calc R . .
H45C H -0.0596 0.2950 0.9280 0.0528 Uiso 1.0 2 calc R . .
H46 H 0.6693 0.4093 0.6533 0.0450 Uiso 1.0 2 calc R . .
H47A H 0.8749 -0.0567 0.6433 0.0617 Uiso 1.0 2 calc R . .
H47B H 1.0159 -0.0802 0.6944 0.0617 Uiso 1.0 2 calc R . .
H47C H 1.0120 0.0338 0.6528 0.0617 Uiso 1.0 2 calc R . .
H48A H 0.5570 0.3044 0.5366 0.0539 Uiso 1.0 2 calc R . .
H48B H 0.3720 0.3416 0.5171 0.0539 Uiso 1.0 2 calc R . .
H48C H 0.4308 0.2134 0.5164 0.0539 Uiso 1.0 2 calc R . .
H49 H 0.2963 0.2356 1.1531 0.0471 Uiso 1.0 2 calc R . .
H50 H 0.7979 0.4432 0.5568 0.0534 Uiso 1.0 2 calc R . .
H51 H 0.7038 -0.0186 0.4760 0.0540 Uiso 1.0 2 calc R . .
H52 H 0.4067 -0.3858 0.5947 0.0628 Uiso 1.0 2 calc R . .
H53 H 0.9414 -0.0300 0.8051 0.0459 Uiso 1.0 2 calc R . .
H54 H 0.2897 -0.4723 0.6835 0.0616 Uiso 1.0 2 calc R . .
H55 H 0.4271 -0.0999 0.6855 0.0624 Uiso 1.0 2 calc R . .
H56 H 0.9902 0.7214 0.6186 0.0632 Uiso 1.0 2 calc R . .
H57 H 0.4763 -0.2011 0.5963 0.0728 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N1 1.9582(14) yes . .
Ni1 N2 1.9473(14) yes . .
Ni1 N3 1.9498(13) yes . .
Ni1 N4 1.9345(14) yes . .
N1 C16 1.386(2) yes . .
N1 C31 1.349(3) yes . .
N2 C15 1.406(2) yes . .
N2 C39 1.334(3) yes . .
N3 C7 1.349(2) yes . .
N3 C11 1.381(2) yes . .
N4 C13 1.396(2) yes . .
N4 C32 1.347(3) yes . .
C6 C11 1.425(2) yes . .
C6 C14 1.371(3) yes . .
C7 C9 1.446(3) yes . .
C7 C14 1.427(3) yes . .
C8 C11 1.401(2) yes . .
C8 C12 1.503(3) yes . .
C8 C16 1.397(3) yes . .
C9 C10 1.338(3) yes . .
C10 C33 1.467(3) yes . .
C12 C20 1.399(3) yes . .
C12 C24 1.399(3) yes . .
C13 C17 1.415(3) yes . .
C13 C27 1.437(3) yes . .
C15 C17 1.398(3) yes . .
C15 C23 1.447(3) yes . .
C16 C34 1.427(3) yes . .
C17 C35 1.492(3) yes . .
C18 C44 1.377(3) yes . .
C18 C49 1.373(3) yes . .
C19 C35 1.388(3) yes . .
C19 C42 1.386(3) yes . .
C20 C30 1.500(3) yes . .
C20 C49 1.397(3) yes . .
C21 C31 1.428(3) yes . .
C21 C34 1.368(3) yes . .
C22 C35 1.386(3) yes . .
C22 C51 1.389(3) yes . .
C23 C47 1.503(3) yes . .
C23 C53 1.367(3) yes . .
C24 C44 1.399(3) yes . .
C24 C45 1.511(3) yes . .
C25 C39 1.494(3) yes . .
C26 C28 1.336(3) yes . .
C26 C41 1.463(3) yes . .
C27 C36 1.380(3) yes . .
C27 C48 1.502(3) yes . .
C28 C31 1.441(3) yes . .
C29 C33 1.387(3) yes . .
C29 C54 1.392(3) yes . .
C32 C36 1.399(3) yes . .
C32 C40 1.496(3) yes . .
C33 C55 1.396(3) yes . .
C37 C50 1.377(3) yes . .
C37 C56 1.380(4) yes . .
C38 C42 1.379(3) yes . .
C38 C51 1.378(3) yes . .
C39 C53 1.407(3) yes . .
C41 C43 1.394(3) yes . .
C41 C46 1.403(3) yes . .
C43 C56 1.390(4) yes . .
C46 C50 1.377(3) yes . .
C52 C54 1.371(4) yes . .
C52 C57 1.369(4) yes . .
C55 C57 1.389(3) yes . .
C6 H6 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Ni1 N2 115.22(6) yes . . .
N1 Ni1 N3 92.56(6) yes . . .
N1 Ni1 N4 120.33(6) yes . . .
N2 Ni1 N3 111.60(6) yes . . .
N2 Ni1 N4 92.37(6) yes . . .
N3 Ni1 N4 126.31(6) yes . . .
Ni1 N1 C16 126.63(11) yes . . .
Ni1 N1 C31 125.69(11) yes . . .
C16 N1 C31 107.67(14) yes . . .
Ni1 N2 C15 127.00(11) yes . . .
Ni1 N2 C39 124.78(12) yes . . .
C15 N2 C39 107.39(14) yes . . .
Ni1 N3 C7 125.73(11) yes . . .
Ni1 N3 C11 126.58(11) yes . . .
C7 N3 C11 107.60(13) yes . . .
Ni1 N4 C13 127.52(11) yes . . .
Ni1 N4 C32 122.66(11) yes . . .
C13 N4 C32 107.76(13) yes . . .
C11 C6 C14 107.61(14) yes . . .
N3 C7 C9 120.22(14) yes . . .
N3 C7 C14 110.05(14) yes . . .
C9 C7 C14 129.73(15) yes . . .
C11 C8 C12 116.59(13) yes . . .
C11 C8 C16 125.33(14) yes . . .
C12 C8 C16 118.01(14) yes . . .
C7 C9 C10 125.61(15) yes . . .
C9 C10 C33 126.14(15) yes . . .
N3 C11 C6 108.39(13) yes . . .
N3 C11 C8 124.62(14) yes . . .
C6 C11 C8 126.90(14) yes . . .
C8 C12 C20 118.70(14) yes . . .
C8 C12 C24 120.05(14) yes . . .
C20 C12 C24 121.23(15) yes . . .
N4 C13 C17 122.05(14) yes . . .
N4 C13 C27 108.11(14) yes . . .
C17 C13 C27 129.84(15) yes . . .
C6 C14 C7 106.34(14) yes . . .
N2 C15 C17 122.64(14) yes . . .
N2 C15 C23 107.74(13) yes . . .
C17 C15 C23 129.62(15) yes . . .
N1 C16 C8 124.09(15) yes . . .
N1 C16 C34 108.33(14) yes . . .
C8 C16 C34 127.52(15) yes . . .
C13 C17 C15 126.27(15) yes . . .
C13 C17 C35 116.77(14) yes . . .
C15 C17 C35 116.95(14) yes . . .
C44 C18 C49 120.62(18) yes . . .
C35 C19 C42 120.39(17) yes . . .
C12 C20 C30 121.53(16) yes . . .
C12 C20 C49 118.53(16) yes . . .
C30 C20 C49 119.93(17) yes . . .
C31 C21 C34 106.84(15) yes . . .
C35 C22 C51 120.29(18) yes . . .
C15 C23 C47 130.33(16) yes . . .
C15 C23 C53 106.00(15) yes . . .
C47 C23 C53 123.66(17) yes . . .
C12 C24 C44 118.19(16) yes . . .
C12 C24 C45 121.57(16) yes . . .
C44 C24 C45 120.24(17) yes . . .
C28 C26 C41 126.02(17) yes . . .
C13 C27 C36 105.81(15) yes . . .
C13 C27 C48 131.22(16) yes . . .
C36 C27 C48 122.93(16) yes . . .
C26 C28 C31 125.83(16) yes . . .
C33 C29 C54 121.16(18) yes . . .
N1 C31 C21 109.76(15) yes . . .
N1 C31 C28 120.50(15) yes . . .
C21 C31 C28 129.73(16) yes . . .
N4 C32 C36 109.84(15) yes . . .
N4 C32 C40 121.60(16) yes . . .
C36 C32 C40 128.55(17) yes . . .
C10 C33 C29 119.52(16) yes . . .
C10 C33 C55 122.61(16) yes . . .
C29 C33 C55 117.86(17) yes . . .
C16 C34 C21 107.39(15) yes . . .
C17 C35 C19 119.62(15) yes . . .
C17 C35 C22 121.37(15) yes . . .
C19 C35 C22 119.01(15) yes . . .
C27 C36 C32 108.47(16) yes . . .
C50 C37 C56 119.5(2) yes . . .
C42 C38 C51 119.68(18) yes . . .
N2 C39 C25 122.53(16) yes . . .
N2 C39 C53 110.54(15) yes . . .
C25 C39 C53 126.92(17) yes . . .
C26 C41 C43 119.59(17) yes . . .
C26 C41 C46 122.69(16) yes . . .
C43 C41 C46 117.72(17) yes . . .
C19 C42 C38 120.25(19) yes . . .
C41 C43 C56 120.8(2) yes . . .
C18 C44 C24 120.80(18) yes . . .
C41 C46 C50 120.93(18) yes . . .
C18 C49 C20 120.60(17) yes . . .
C37 C50 C46 120.72(19) yes . . .
C22 C51 C38 120.31(19) yes . . .
C54 C52 C57 119.4(2) yes . . .
C23 C53 C39 108.30(16) yes . . .
C29 C54 C52 120.2(2) yes . . .
C33 C55 C57 120.2(2) yes . . .
C37 C56 C43 120.3(2) yes . . .
C52 C57 C55 121.1(2) yes . . .
C11 C6 H6 126.196 no . . .
C14 C6 H6 126.195 no . . .
C7 C9 H9 117.190 no . . .
C10 C9 H9 117.197 no . . .
C9 C10 H10 116.929 no . . .
C33 C10 H10 116.932 no . . .
C6 C14 H14 126.817 no . . .
C7 C14 H14 126.842 no . . .
C44 C18 H18 119.684 no . . .
C49 C18 H18 119.696 no . . .
C35 C19 H19 119.801 no . . .
C42 C19 H19 119.805 no . . .
C31 C21 H21 126.588 no . . .
C34 C21 H21 126.571 no . . .
C35 C22 H22 119.858 no . . .
C51 C22 H22 119.849 no . . .
C39 C25 H25A 109.471 no . . .
C39 C25 H25B 109.474 no . . .
C39 C25 H25C 109.460 no . . .
H25A C25 H25B 109.478 no . . .
H25A C25 H25C 109.472 no . . .
H25B C25 H25C 109.473 no . . .
C28 C26 H26 116.989 no . . .
C41 C26 H26 116.989 no . . .
C26 C28 H28 117.089 no . . .
C31 C28 H28 117.079 no . . .
C33 C29 H29 119.419 no . . .
C54 C29 H29 119.420 no . . .
C20 C30 H30A 109.471 no . . .
C20 C30 H30B 109.475 no . . .
C20 C30 H30C 109.471 no . . .
H30A C30 H30B 109.469 no . . .
H30A C30 H30C 109.463 no . . .
H30B C30 H30C 109.478 no . . .
C16 C34 H34 126.308 no . . .
C21 C34 H34 126.298 no . . .
C27 C36 H36 125.764 no . . .
C32 C36 H36 125.770 no . . .
C50 C37 H37 120.272 no . . .
C56 C37 H37 120.257 no . . .
C42 C38 H38 120.161 no . . .
C51 C38 H38 120.162 no . . .
C32 C40 H40A 109.473 no . . .
C32 C40 H40B 109.474 no . . .
C32 C40 H40C 109.478 no . . .
H40A C40 H40B 109.464 no . . .
H40A C40 H40C 109.468 no . . .
H40B C40 H40C 109.470 no . . .
C19 C42 H42 119.883 no . . .
C38 C42 H42 119.872 no . . .
C41 C43 H43 119.586 no . . .
C56 C43 H43 119.589 no . . .
C18 C44 H44 119.607 no . . .
C24 C44 H44 119.591 no . . .
C24 C45 H45A 109.462 no . . .
C24 C45 H45B 109.465 no . . .
C24 C45 H45C 109.468 no . . .
H45A C45 H45B 109.473 no . . .
H45A C45 H45C 109.481 no . . .
H45B C45 H45C 109.478 no . . .
C41 C46 H46 119.543 no . . .
C50 C46 H46 119.531 no . . .
C23 C47 H47A 109.470 no . . .
C23 C47 H47B 109.462 no . . .
C23 C47 H47C 109.464 no . . .
H47A C47 H47B 109.482 no . . .
H47A C47 H47C 109.478 no . . .
H47B C47 H47C 109.472 no . . .
C27 C48 H48A 109.475 no . . .
C27 C48 H48B 109.466 no . . .
C27 C48 H48C 109.471 no . . .
H48A C48 H48B 109.470 no . . .
H48A C48 H48C 109.470 no . . .
H48B C48 H48C 109.475 no . . .
C18 C49 H49 119.696 no . . .
C20 C49 H49 119.704 no . . .
C37 C50 H50 119.632 no . . .
C46 C50 H50 119.648 no . . .
C22 C51 H51 119.849 no . . .
C38 C51 H51 119.843 no . . .
C54 C52 H52 120.307 no . . .
C57 C52 H52 120.310 no . . .
C23 C53 H53 125.861 no . . .
C39 C53 H53 125.842 no . . .
C29 C54 H54 119.888 no . . .
C52 C54 H54 119.883 no . . .
C33 C55 H55 119.902 no . . .
C57 C55 H55 119.877 no . . .
C37 C56 H56 119.837 no . . .
C43 C56 H56 119.839 no . . .
C52 C57 H57 119.433 no . . .
C55 C57 H57 119.440 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ni1 N2 C15 -128.58(10) no . . . .
N1 Ni1 N2 C39 63.17(12) no . . . .
N2 Ni1 N1 C16 -119.80(10) no . . . .
N2 Ni1 N1 C31 60.80(12) no . . . .
N1 Ni1 N3 C7 -172.70(10) no . . . .
N1 Ni1 N3 C11 3.41(11) no . . . .
N3 Ni1 N1 C16 -4.44(11) no . . . .
N3 Ni1 N1 C31 176.16(11) no . . . .
N1 Ni1 N4 C13 110.74(11) no . . . .
N1 Ni1 N4 C32 -50.86(13) no . . . .
N4 Ni1 N1 C16 131.02(10) no . . . .
N4 Ni1 N1 C31 -48.37(13) no . . . .
N2 Ni1 N3 C7 -54.24(12) no . . . .
N2 Ni1 N3 C11 121.87(10) no . . . .
N3 Ni1 N2 C15 127.56(10) no . . . .
N3 Ni1 N2 C39 -40.70(12) no . . . .
N2 Ni1 N4 C13 -10.48(11) no . . . .
N2 Ni1 N4 C32 -172.08(10) no . . . .
N4 Ni1 N2 C15 -3.26(11) no . . . .
N4 Ni1 N2 C39 -171.52(11) no . . . .
N3 Ni1 N4 C13 -129.65(10) no . . . .
N3 Ni1 N4 C32 68.75(12) no . . . .
N4 Ni1 N3 C7 55.99(13) no . . . .
N4 Ni1 N3 C11 -127.89(10) no . . . .
Ni1 N1 C16 C8 3.0(3) no . . . .
Ni1 N1 C16 C34 -179.52(9) no . . . .
Ni1 N1 C31 C21 179.49(9) no . . . .
Ni1 N1 C31 C28 0.4(3) no . . . .
C16 N1 C31 C21 0.00(17) no . . . .
C16 N1 C31 C28 -179.09(13) no . . . .
C31 N1 C16 C8 -177.53(14) no . . . .
C31 N1 C16 C34 -0.04(17) no . . . .
Ni1 N2 C15 C17 11.7(2) no . . . .
Ni1 N2 C15 C23 -168.64(9) no . . . .
Ni1 N2 C39 C25 -12.0(3) no . . . .
Ni1 N2 C39 C53 168.52(9) no . . . .
C15 N2 C39 C25 177.79(14) no . . . .
C15 N2 C39 C53 -1.67(18) no . . . .
C39 N2 C15 C17 -178.34(14) no . . . .
C39 N2 C15 C23 1.27(17) no . . . .
Ni1 N3 C7 C9 -2.5(2) no . . . .
Ni1 N3 C7 C14 177.58(8) no . . . .
Ni1 N3 C11 C6 -177.58(8) no . . . .
Ni1 N3 C11 C8 -0.8(2) no . . . .
C7 N3 C11 C6 -0.89(16) no . . . .
C7 N3 C11 C8 175.86(13) no . . . .
C11 N3 C7 C9 -179.26(12) no . . . .
C11 N3 C7 C14 0.85(16) no . . . .
Ni1 N4 C13 C17 16.5(2) no . . . .
Ni1 N4 C13 C27 -162.69(9) no . . . .
Ni1 N4 C32 C36 163.70(9) no . . . .
Ni1 N4 C32 C40 -16.3(2) no . . . .
C13 N4 C32 C36 -1.06(18) no . . . .
C13 N4 C32 C40 178.93(13) no . . . .
C32 N4 C13 C17 -179.68(14) no . . . .
C32 N4 C13 C27 1.10(17) no . . . .
C11 C6 C14 C7 -0.07(16) no . . . .
C14 C6 C11 N3 0.59(17) no . . . .
C14 C6 C11 C8 -176.06(13) no . . . .
N3 C7 C9 C10 173.25(14) no . . . .
N3 C7 C14 C6 -0.49(17) no . . . .
C9 C7 C14 C6 179.65(15) no . . . .
C14 C7 C9 C10 -6.9(3) no . . . .
C11 C8 C12 C20 86.77(17) no . . . .
C11 C8 C12 C24 -91.74(16) no . . . .
C12 C8 C11 N3 -179.33(12) no . . . .
C12 C8 C11 C6 -3.2(3) no . . . .
C11 C8 C16 N1 1.2(3) no . . . .
C11 C8 C16 C34 -175.80(14) no . . . .
C16 C8 C11 N3 -2.3(3) no . . . .
C16 C8 C11 C6 173.79(14) no . . . .
C12 C8 C16 N1 178.15(13) no . . . .
C12 C8 C16 C34 1.2(3) no . . . .
C16 C8 C12 C20 -90.45(17) no . . . .
C16 C8 C12 C24 91.04(17) no . . . .
C7 C9 C10 C33 178.25(14) no . . . .
C9 C10 C33 C29 -174.14(16) no . . . .
C9 C10 C33 C55 5.1(3) no . . . .
C8 C12 C20 C30 3.2(3) no . . . .
C8 C12 C20 C49 -177.26(13) no . . . .
C8 C12 C24 C44 178.76(12) no . . . .
C8 C12 C24 C45 -1.4(3) no . . . .
C20 C12 C24 C44 0.3(3) no . . . .
C20 C12 C24 C45 -179.91(13) no . . . .
C24 C12 C20 C30 -178.35(13) no . . . .
C24 C12 C20 C49 1.2(3) no . . . .
N4 C13 C17 C15 -6.9(3) no . . . .
N4 C13 C17 C35 174.46(13) no . . . .
N4 C13 C27 C36 -0.73(18) no . . . .
N4 C13 C27 C48 177.22(15) no . . . .
C17 C13 C27 C36 -179.87(16) no . . . .
C17 C13 C27 C48 -1.9(3) no . . . .
C27 C13 C17 C15 172.09(15) no . . . .
C27 C13 C17 C35 -6.5(3) no . . . .
N2 C15 C17 C13 -7.5(3) no . . . .
N2 C15 C17 C35 171.13(13) no . . . .
N2 C15 C23 C47 178.18(15) no . . . .
N2 C15 C23 C53 -0.39(18) no . . . .
C17 C15 C23 C47 -2.2(3) no . . . .
C17 C15 C23 C53 179.19(16) no . . . .
C23 C15 C17 C13 173.01(15) no . . . .
C23 C15 C17 C35 -8.4(3) no . . . .
N1 C16 C34 C21 0.06(18) no . . . .
C8 C16 C34 C21 177.44(15) no . . . .
C13 C17 C35 C19 102.48(17) no . . . .
C13 C17 C35 C22 -77.38(19) no . . . .
C15 C17 C35 C19 -76.26(19) no . . . .
C15 C17 C35 C22 103.89(17) no . . . .
C44 C18 C49 C20 1.2(3) no . . . .
C49 C18 C44 C24 0.4(3) no . . . .
C35 C19 C42 C38 -0.6(3) no . . . .
C42 C19 C35 C17 -177.51(15) no . . . .
C42 C19 C35 C22 2.4(3) no . . . .
C12 C20 C49 C18 -2.0(3) no . . . .
C30 C20 C49 C18 177.63(16) no . . . .
C31 C21 C34 C16 -0.05(19) no . . . .
C34 C21 C31 N1 0.0(2) no . . . .
C34 C21 C31 C28 179.02(16) no . . . .
C35 C22 C51 C38 -0.7(3) no . . . .
C51 C22 C35 C17 178.11(15) no . . . .
C51 C22 C35 C19 -1.7(3) no . . . .
C15 C23 C53 C39 -0.6(2) no . . . .
C47 C23 C53 C39 -179.28(17) no . . . .
C12 C24 C44 C18 -1.1(3) no . . . .
C45 C24 C44 C18 179.06(15) no . . . .
C28 C26 C41 C43 -171.82(16) no . . . .
C28 C26 C41 C46 9.3(3) no . . . .
C41 C26 C28 C31 -175.91(15) no . . . .
C13 C27 C36 C32 0.09(19) no . . . .
C48 C27 C36 C32 -178.06(16) no . . . .
C26 C28 C31 N1 176.78(16) no . . . .
C26 C28 C31 C21 -2.1(3) no . . . .
C33 C29 C54 C52 -0.1(3) no . . . .
C54 C29 C33 C10 178.15(17) no . . . .
C54 C29 C33 C55 -1.1(3) no . . . .
N4 C32 C36 C27 0.6(2) no . . . .
C40 C32 C36 C27 -179.38(17) no . . . .
C10 C33 C55 C57 -177.79(17) no . . . .
C29 C33 C55 C57 1.4(3) no . . . .
C50 C37 C56 C43 0.0(4) no . . . .
C56 C37 C50 C46 -0.5(4) no . . . .
C42 C38 C51 C22 2.5(3) no . . . .
C51 C38 C42 C19 -1.9(3) no . . . .
N2 C39 C53 C23 1.5(2) no . . . .
C25 C39 C53 C23 -177.97(17) no . . . .
C26 C41 C43 C56 179.35(15) no . . . .
C26 C41 C46 C50 -179.92(15) no . . . .
C43 C41 C46 C50 1.1(3) no . . . .
C46 C41 C43 C56 -1.7(3) no . . . .
C41 C43 C56 C37 1.1(3) no . . . .
C41 C46 C50 C37 -0.0(3) no . . . .
C54 C52 C57 C55 -0.6(4) no . . . .
C57 C52 C54 C29 0.9(4) no . . . .
C33 C55 C57 C52 -0.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C8 3.3641(16) no . .
Ni1 C9 3.2335(17) no . .
Ni1 C17 3.3649(16) no . .
Ni1 C25 3.280(2) no . .
Ni1 C28 3.2421(18) no . .
Ni1 C40 3.220(3) no . .
N1 C11 2.984(2) no . .
N2 C9 3.519(3) no . .
N2 C13 2.997(2) no . .
N3 C16 2.994(3) no . .
N3 C25 3.393(3) no . .
N4 C15 2.987(2) no . .
C6 C12 2.937(3) no . .
C6 C20 3.476(3) no . .
C7 C8 3.552(3) no . .
C8 C30 2.906(3) no . .
C8 C31 3.552(3) no . .
C8 C45 2.943(3) no . .
C9 C11 3.579(3) no . .
C9 C55 3.011(3) no . .
C10 C14 3.140(3) no . .
C11 C20 3.279(3) no . .
C11 C24 3.337(3) no . .
C11 C30 3.467(3) no . .
C11 C45 3.572(3) no . .
C12 C18 2.765(3) no . .
C12 C34 2.978(3) no . .
C13 C19 3.412(3) no . .
C13 C22 3.236(3) no . .
C15 C19 3.194(3) no . .
C15 C22 3.430(3) no . .
C16 C20 3.326(3) no . .
C16 C24 3.349(3) no . .
C16 C28 3.581(3) no . .
C16 C30 3.486(3) no . .
C16 C45 3.549(3) no . .
C17 C32 3.564(3) no . .
C17 C39 3.543(3) no . .
C17 C47 3.312(3) no . .
C17 C48 3.334(3) no . .
C19 C23 3.470(3) no . .
C19 C47 3.252(3) no . .
C19 C48 3.502(3) no . .
C19 C51 2.760(3) no . .
C20 C34 3.595(3) no . .
C20 C44 2.785(3) no . .
C21 C26 3.136(3) no . .
C22 C27 3.500(3) no . .
C22 C42 2.762(3) no . .
C22 C47 3.469(3) no . .
C22 C48 3.265(3) no . .
C23 C35 3.010(3) no . .
C24 C49 2.792(3) no . .
C27 C35 3.020(3) no . .
C28 C46 3.013(3) no . .
C29 C57 2.743(3) no . .
C33 C52 2.799(3) no . .
C35 C38 2.783(3) no . .
C35 C47 3.029(3) no . .
C35 C48 3.055(3) no . .
C37 C41 2.801(3) no . .
C43 C50 2.760(3) no . .
C46 C56 2.759(3) no . .
C54 C55 2.759(3) no . .
C6 C6 3.583(3) no . 2_557
C7 C53 3.599(3) no . 1_455
C14 C30 3.493(3) no . 2_657
C26 C29 3.510(3) no . 1_565
C26 C54 3.386(3) no . 1_565
C28 C54 3.564(3) no . 1_565
C29 C26 3.510(3) no . 1_545
C30 C14 3.493(3) no . 2_657
C38 C38 3.241(3) no . 2_756
C38 C51 3.547(3) no . 2_756
C41 C52 3.470(3) no . 1_565
C41 C54 3.569(3) no . 1_565
C46 C52 3.509(3) no . 1_565
C51 C38 3.547(3) no . 2_756
C52 C41 3.470(3) no . 1_545
C52 C46 3.509(3) no . 1_545
C53 C7 3.599(3) no . 1_655
C54 C26 3.386(3) no . 1_545
C54 C28 3.564(3) no . 1_545
C54 C41 3.569(3) no . 1_545
C54 C56 3.449(4) no . 1_445
C56 C54 3.449(4) no . 1_665
Ni1 H9 2.7541 no . .
Ni1 H25A 2.8541 no . .
Ni1 H25C 3.5263 no . .
Ni1 H28 2.7530 no . .
Ni1 H40A 2.7955 no . .
Ni1 H40B 3.4510 no . .
N1 H21 3.1833 no . .
N1 H25A 2.8023 no . .
N1 H28 2.5788 no . .
N1 H34 3.1958 no . .
N1 H40A 2.8959 no . .
N2 H9 2.9070 no . .
N2 H25A 2.5877 no . .
N2 H25B 3.2075 no . .
N2 H25C 2.9497 no . .
N2 H28 3.0071 no . .
N2 H53 3.1605 no . .
N3 H6 3.1901 no . .
N3 H9 2.5820 no . .
N3 H14 3.1870 no . .
N3 H25A 3.0408 no . .
N3 H25C 3.1100 no . .
N3 H40A 3.4115 no . .
N4 H9 3.0509 no . .
N4 H28 2.8813 no . .
N4 H36 3.1573 no . .
N4 H40A 2.6477 no . .
N4 H40B 2.8447 no . .
N4 H40C 3.2541 no . .
N4 H46 3.5833 no . .
C6 H30A 3.1084 no . .
C6 H45C 3.3654 no . .
C7 H6 3.1631 no . .
C7 H10 2.6307 no . .
C7 H25C 3.3098 no . .
C8 H6 2.8494 no . .
C8 H25A 3.4086 no . .
C8 H30A 2.7763 no . .
C8 H30C 2.9074 no . .
C8 H34 2.8611 no . .
C8 H45A 3.0994 no . .
C8 H45C 2.6832 no . .
C9 H14 2.9420 no . .
C9 H55 2.7399 no . .
C10 H14 3.0678 no . .
C10 H29 2.6151 no . .
C10 H55 2.6917 no . .
C11 H14 3.1793 no . .
C11 H25A 3.3398 no . .
C11 H25C 3.5388 no . .
C11 H30A 2.9370 no . .
C11 H45C 2.9658 no . .
C12 H6 2.7462 no . .
C12 H30A 2.7563 no . .
C12 H30B 3.3193 no . .
C12 H30C 2.8005 no . .
C12 H34 2.8012 no . .
C12 H44 3.2610 no . .
C12 H45A 2.8931 no . .
C12 H45B 3.3149 no . .
C12 H45C 2.6975 no . .
C12 H49 3.2636 no . .
C13 H19 3.5120 no . .
C13 H22 3.2163 no . .
C13 H28 3.1318 no . .
C13 H36 3.1709 no . .
C13 H46 2.9914 no . .
C13 H48A 2.8872 no . .
C13 H48B 3.4152 no . .
C13 H48C 3.0299 no . .
C14 H9 3.3994 no . .
C14 H10 2.8316 no . .
C15 H9 3.2985 no . .
C15 H19 3.1295 no . .
C15 H22 3.5312 no . .
C15 H28 3.4388 no . .
C15 H47A 2.8870 no . .
C15 H47B 3.4218 no . .
C15 H47C 3.0199 no . .
C15 H53 3.1730 no . .
C15 H55 3.3750 no . .
C16 H21 3.1760 no . .
C16 H25A 3.1728 no . .
C16 H30A 3.5199 no . .
C16 H30C 3.0702 no . .
C16 H40A 3.4116 no . .
C16 H45A 3.2993 no . .
C16 H45C 3.4149 no . .
C17 H19 2.6412 no . .
C17 H22 2.6739 no . .
C17 H28 3.4183 no . .
C17 H46 3.2045 no . .
C17 H47A 3.2105 no . .
C17 H47C 3.4553 no . .
C17 H48A 3.2236 no . .
C17 H48C 3.4950 no . .
C17 H55 3.3877 no . .
C19 H22 3.2502 no . .
C19 H38 3.2558 no . .
C19 H46 3.3082 no . .
C19 H47A 3.2056 no . .
C19 H47C 2.7176 no . .
C19 H48A 2.7901 no . .
C19 H50 3.0613 no . .
C20 H6 3.1190 no . .
C20 H18 3.2615 no . .
C20 H34 3.2707 no . .
C21 H26 2.8280 no . .
C21 H28 3.3971 no . .
C22 H19 3.2494 no . .
C22 H38 3.2579 no . .
C22 H47A 2.7802 no . .
C22 H47C 3.5269 no . .
C22 H48A 3.1620 no . .
C22 H48C 2.7688 no . .
C22 H57 3.4354 no . .
C23 H19 3.4389 no . .
C24 H6 3.2603 no . .
C24 H18 3.2676 no . .
C24 H34 3.2918 no . .
C25 H30A 3.5508 no . .
C25 H53 2.8923 no . .
C26 H21 3.0592 no . .
C26 H43 2.6239 no . .
C26 H46 2.6920 no . .
C27 H22 3.5266 no . .
C27 H46 3.1420 no . .
C28 H21 2.9356 no . .
C28 H46 2.7413 no . .
C29 H10 2.6074 no . .
C29 H52 3.2551 no . .
C29 H55 3.2458 no . .
C30 H49 2.6592 no . .
C31 H25A 3.5132 no . .
C31 H26 2.6313 no . .
C31 H34 3.1687 no . .
C31 H40A 3.5268 no . .
C32 H28 3.5225 no . .
C33 H9 2.6587 no . .
C33 H54 3.2725 no . .
C33 H57 3.2676 no . .
C34 H30C 3.2087 no . .
C34 H45A 3.4330 no . .
C35 H42 3.2633 no . .
C35 H47A 2.7177 no . .
C35 H47C 2.9245 no . .
C35 H48A 2.7137 no . .
C35 H48C 2.9886 no . .
C35 H51 3.2617 no . .
C36 H40A 3.2863 no . .
C36 H40B 3.1249 no . .
C36 H40C 2.7174 no . .
C36 H48A 3.2052 no . .
C36 H48B 2.5982 no . .
C36 H48C 3.0848 no . .
C37 H43 3.2563 no . .
C37 H46 3.2460 no . .
C38 H19 3.2527 no . .
C38 H22 3.2548 no . .
C39 H9 3.5231 no . .
C40 H36 2.9149 no . .
C41 H28 2.6512 no . .
C41 H50 3.2729 no . .
C41 H56 3.2752 no . .
C42 H47C 3.2276 no . .
C42 H48A 3.2581 no . .
C42 H50 3.3825 no . .
C42 H51 3.2414 no . .
C43 H26 2.6125 no . .
C43 H37 3.2620 no . .
C43 H46 3.2548 no . .
C44 H45A 3.0466 no . .
C44 H45B 2.5763 no . .
C44 H45C 3.2254 no . .
C44 H49 3.2425 no . .
C45 H44 2.6721 no . .
C46 H19 3.0607 no . .
C46 H26 3.3340 no . .
C46 H28 2.7000 no . .
C46 H37 3.2506 no . .
C46 H43 3.2562 no . .
C46 H48A 3.5341 no . .
C47 H19 3.4555 no . .
C47 H53 2.7984 no . .
C48 H22 3.5124 no . .
C48 H36 2.7955 no . .
C48 H46 3.5369 no . .
C48 H50 3.5606 no . .
C49 H30A 3.1532 no . .
C49 H30B 2.5409 no . .
C49 H30C 3.1089 no . .
C49 H44 3.2415 no . .
C50 H19 3.0400 no . .
C50 H48A 3.3592 no . .
C50 H56 3.2395 no . .
C51 H42 3.2416 no . .
C51 H47A 3.3451 no . .
C51 H48A 3.5902 no . .
C51 H48C 3.2241 no . .
C52 H29 3.2465 no . .
C52 H55 3.2535 no . .
C53 H25A 3.3290 no . .
C53 H25B 2.7364 no . .
C53 H25C 3.0181 no . .
C53 H47A 3.1979 no . .
C53 H47B 2.6034 no . .
C53 H47C 3.0855 no . .
C54 H57 3.2214 no . .
C55 H9 2.6918 no . .
C55 H10 3.3318 no . .
C55 H22 3.4656 no . .
C55 H29 3.2443 no . .
C55 H52 3.2591 no . .
C56 H50 3.2387 no . .
C57 H22 3.3311 no . .
C57 H54 3.2239 no . .
H6 H14 2.5009 no . .
H6 H30A 3.1091 no . .
H6 H45C 3.3946 no . .
H9 H10 2.7767 no . .
H9 H55 2.1531 no . .
H10 H14 2.4949 no . .
H10 H29 2.4003 no . .
H18 H44 2.3163 no . .
H18 H49 2.3142 no . .
H19 H42 2.3317 no . .
H19 H46 2.7172 no . .
H19 H47C 2.8363 no . .
H19 H48A 3.1107 no . .
H19 H50 2.6788 no . .
H21 H26 2.4808 no . .
H21 H34 2.4967 no . .
H22 H47A 3.0229 no . .
H22 H48C 2.9103 no . .
H22 H51 2.3343 no . .
H22 H55 2.9038 no . .
H22 H57 2.6202 no . .
H25A H30A 3.1251 no . .
H25A H30C 3.2122 no . .
H25B H53 2.7490 no . .
H25C H30A 3.2099 no . .
H25C H53 3.2263 no . .
H26 H28 2.7743 no . .
H26 H43 2.4128 no . .
H28 H46 2.1716 no . .
H29 H54 2.3315 no . .
H30A H49 3.3475 no . .
H30B H49 2.3255 no . .
H30C H34 3.1656 no . .
H30C H49 3.2939 no . .
H34 H45A 3.3104 no . .
H36 H40B 3.4171 no . .
H36 H40C 2.6992 no . .
H36 H48A 3.5458 no . .
H36 H48B 2.5168 no . .
H36 H48C 3.3401 no . .
H37 H50 2.3255 no . .
H37 H56 2.3317 no . .
H38 H42 2.3296 no . .
H38 H51 2.3285 no . .
H40A H45C 3.5923 no . .
H42 H50 3.2591 no . .
H43 H56 2.3319 no . .
H44 H45A 3.1724 no . .
H44 H45B 2.3776 no . .
H44 H45C 3.4624 no . .
H46 H48A 3.0153 no . .
H46 H50 2.3153 no . .
H47A H53 3.5401 no . .
H47B H53 2.5252 no . .
H47C H53 3.3530 no . .
H48A H50 2.6598 no . .
H52 H54 2.3233 no . .
H52 H57 2.3152 no . .
H55 H57 2.3289 no . .
N2 H40B 3.5391 no . 1_655
C6 H6 2.8752 no . 2_557
C6 H25B 2.9789 no . 1_455
C6 H25B 3.4232 no . 2_657
C6 H25C 3.5754 no . 2_657
C7 H30B 2.9631 no . 2_657
C7 H53 2.8473 no . 1_455
C9 H30B 3.0306 no . 2_657
C9 H47B 3.3103 no . 1_455
C9 H53 2.8993 no . 1_455
C10 H18 3.2709 no . 2_557
C10 H30B 2.9429 no . 2_657
C10 H47B 3.1908 no . 1_455
C10 H53 3.1570 no . 1_455
C11 H25B 3.5368 no . 1_455
C14 H6 3.0521 no . 2_557
C14 H25B 3.1526 no . 1_455
C14 H30A 3.3463 no . 2_657
C14 H30B 2.9731 no . 2_657
C14 H53 3.0078 no . 1_455
C15 H40B 3.3122 no . 1_655
C18 H10 2.9850 no . 2_557
C18 H14 3.2139 no . 2_557
C18 H21 3.5477 no . 2_667
C18 H26 3.1320 no . 2_667
C18 H29 3.3923 no . 2_557
C18 H43 3.4452 no . 2_667
C18 H45A 3.4991 no . 2_567
C18 H53 3.5757 no . 2_657
C19 H36 3.3374 no . 1_655
C20 H21 2.9957 no . 2_667
C20 H25C 3.3007 no . 2_657
C21 H29 3.5122 no . 1_565
C21 H34 3.3189 no . 2_667
C21 H44 3.3819 no . 2_567
C21 H45B 3.5200 no . 1_655
C22 H22 3.4402 no . 2_656
C22 H51 3.0423 no . 2_656
C23 H40B 3.1184 no . 1_655
C24 H14 3.2143 no . 2_557
C24 H45A 3.2913 no . 2_567
C25 H6 3.3657 no . 2_657
C25 H30A 3.4751 no . 2_657
C25 H45C 3.3520 no . 1_655
C26 H18 3.5309 no . 2_667
C26 H40C 3.3766 no . 1_655
C26 H49 3.5310 no . 2_667
C26 H54 3.4997 no . 1_565
C28 H54 3.3432 no . 1_565
C29 H18 3.2707 no . 2_557
C29 H26 3.4362 no . 1_545
C29 H43 3.4824 no . 1_445
C29 H56 3.5389 no . 1_445
C30 H10 3.4981 no . 2_657
C30 H14 3.3905 no . 2_657
C30 H21 3.2232 no . 2_667
C30 H25C 2.9510 no . 2_657
C31 H29 3.5142 no . 1_565
C32 H19 3.3629 no . 1_455
C32 H54 2.9951 no . 1_565
C33 H47B 3.1210 no . 1_455
C34 H34 3.1165 no . 2_667
C34 H44 3.0967 no . 2_567
C34 H45B 3.5459 no . 2_567
C36 H19 3.0706 no . 1_455
C36 H42 3.2654 no . 1_455
C36 H54 2.9512 no . 1_565
C37 H36 3.3931 no . 1_655
C37 H37 3.5440 no . 2_766
C37 H42 3.0720 no . 2_766
C37 H48B 3.1451 no . 2_666
C38 H38 3.1782 no . 2_756
C38 H47A 3.4758 no . 2_756
C38 H47C 3.5581 no . 2_756
C38 H56 3.2329 no . 2_766
C38 H57 3.4660 no . 2_656
C39 H40B 3.4534 no . 1_655
C40 H19 3.3393 no . 1_455
C40 H54 3.2553 no . 1_565
C41 H40C 2.9406 no . 1_655
C42 H36 3.4078 no . 1_655
C42 H37 3.1449 no . 2_766
C42 H38 3.5240 no . 2_756
C42 H51 3.5360 no . 2_756
C42 H56 3.3538 no . 2_766
C43 H18 3.4238 no . 2_667
C43 H40C 3.4694 no . 1_655
C44 H10 3.0894 no . 2_557
C44 H14 2.9636 no . 2_557
C44 H45A 2.9300 no . 2_567
C45 H34 3.4914 no . 2_567
C46 H40C 2.9556 no . 1_655
C46 H52 3.2804 no . 1_565
C47 H38 2.9329 no . 2_756
C47 H56 3.3572 no . 1_545
C48 H42 3.5919 no . 1_455
C48 H51 3.4544 no . 2_656
C48 H52 3.2748 no . 2_656
C48 H57 3.1284 no . 2_656
C49 H21 2.8795 no . 2_667
C49 H25C 3.5526 no . 2_657
C49 H26 2.9795 no . 2_667
C49 H53 3.4638 no . 2_657
C50 H36 3.2088 no . 1_655
C50 H37 3.4743 no . 2_766
C50 H40C 3.4768 no . 1_655
C50 H48B 3.2914 no . 2_666
C50 H52 3.5276 no . 1_565
C51 H22 2.9944 no . 2_656
C51 H38 3.2953 no . 2_756
C51 H48C 3.3873 no . 2_656
C51 H51 3.5875 no . 2_656
C51 H57 3.3109 no . 2_656
C52 H56 3.2809 no . 1_445
C53 H40B 3.2209 no . 1_655
C53 H49 3.4837 no . 2_657
C54 H56 3.2518 no . 1_445
C55 H47B 3.2481 no . 1_455
C56 H38 3.5373 no . 2_766
C56 H42 3.3225 no . 2_766
C56 H47A 3.4828 no . 1_565
C56 H54 3.5068 no . 1_665
C57 H48C 3.3625 no . 2_656
C57 H56 3.5955 no . 1_445
H6 C6 2.8752 no . 2_557
H6 C14 3.0521 no . 2_557
H6 C25 3.3657 no . 2_657
H6 H6 2.3458 no . 2_557
H6 H14 2.7314 no . 2_557
H6 H25B 3.0572 no . 1_455
H6 H25B 2.7530 no . 2_657
H6 H25C 3.0938 no . 2_657
H9 H47B 3.2443 no . 1_455
H9 H53 3.3471 no . 1_455
H10 C18 2.9850 no . 2_557
H10 C30 3.4981 no . 2_657
H10 C44 3.0894 no . 2_557
H10 H18 2.6328 no . 2_557
H10 H30B 2.6460 no . 2_657
H10 H30C 3.5351 no . 2_657
H10 H44 2.8320 no . 2_557
H10 H53 3.2033 no . 1_455
H14 C18 3.2139 no . 2_557
H14 C24 3.2143 no . 2_557
H14 C30 3.3905 no . 2_657
H14 C44 2.9636 no . 2_557
H14 H6 2.7314 no . 2_557
H14 H18 3.5745 no . 2_557
H14 H25B 3.3635 no . 1_455
H14 H30A 3.4250 no . 2_657
H14 H30B 2.9282 no . 2_657
H14 H30C 3.2737 no . 2_657
H14 H44 3.1950 no . 2_557
H14 H53 3.0662 no . 1_455
H18 C10 3.2709 no . 2_557
H18 C26 3.5309 no . 2_667
H18 C29 3.2707 no . 2_557
H18 C43 3.4238 no . 2_667
H18 H10 2.6328 no . 2_557
H18 H14 3.5745 no . 2_557
H18 H26 2.8651 no . 2_667
H18 H29 2.5958 no . 2_557
H18 H43 2.6706 no . 2_667
H18 H53 3.4765 no . 2_657
H19 C32 3.3629 no . 1_655
H19 C36 3.0706 no . 1_655
H19 C40 3.3393 no . 1_655
H19 H36 2.6712 no . 1_655
H19 H40B 3.0889 no . 1_655
H19 H40C 3.0913 no . 1_655
H21 C18 3.5477 no . 2_667
H21 C20 2.9957 no . 2_667
H21 C30 3.2232 no . 2_667
H21 C49 2.8795 no . 2_667
H21 H29 3.5239 no . 1_565
H21 H30B 3.1947 no . 2_667
H21 H30C 2.9413 no . 2_667
H21 H34 3.1143 no . 2_667
H21 H44 3.4098 no . 2_567
H21 H49 2.8951 no . 2_667
H22 C22 3.4402 no . 2_656
H22 C51 2.9944 no . 2_656
H22 H22 3.2448 no . 2_656
H22 H48C 3.2889 no . 2_656
H22 H51 2.3962 no . 2_656
H25A H45B 3.3955 no . 1_655
H25A H45C 3.0347 no . 1_655
H25B C6 2.9789 no . 1_655
H25B C6 3.4232 no . 2_657
H25B C11 3.5368 no . 1_655
H25B C14 3.1526 no . 1_655
H25B H6 3.0572 no . 1_655
H25B H6 2.7530 no . 2_657
H25B H14 3.3635 no . 1_655
H25B H45C 2.8271 no . 1_655
H25C C6 3.5754 no . 2_657
H25C C20 3.3007 no . 2_657
H25C C30 2.9510 no . 2_657
H25C C49 3.5526 no . 2_657
H25C H6 3.0938 no . 2_657
H25C H30A 2.5267 no . 2_657
H25C H30B 2.7515 no . 2_657
H25C H49 3.4179 no . 2_657
H26 C18 3.1320 no . 2_667
H26 C29 3.4362 no . 1_565
H26 C49 2.9795 no . 2_667
H26 H18 2.8651 no . 2_667
H26 H29 3.5879 no . 1_565
H26 H49 2.5900 no . 2_667
H28 H40C 3.4387 no . 1_655
H28 H54 3.3452 no . 1_565
H29 C18 3.3923 no . 2_557
H29 C21 3.5122 no . 1_545
H29 C31 3.5142 no . 1_545
H29 H18 2.5958 no . 2_557
H29 H21 3.5239 no . 1_545
H29 H26 3.5879 no . 1_545
H29 H43 3.3597 no . 1_445
H29 H44 3.2222 no . 2_557
H30A C14 3.3463 no . 2_657
H30A C25 3.4751 no . 2_657
H30A H14 3.4250 no . 2_657
H30A H25C 2.5267 no . 2_657
H30A H30A 3.3318 no . 2_657
H30B C7 2.9631 no . 2_657
H30B C9 3.0306 no . 2_657
H30B C10 2.9429 no . 2_657
H30B C14 2.9731 no . 2_657
H30B H10 2.6460 no . 2_657
H30B H14 2.9282 no . 2_657
H30B H21 3.1947 no . 2_667
H30B H25C 2.7515 no . 2_657
H30C H10 3.5351 no . 2_657
H30C H14 3.2737 no . 2_657
H30C H21 2.9413 no . 2_667
H30C H34 3.4920 no . 2_667
H30C H44 3.3348 no . 1_655
H30C H45B 2.8595 no . 1_655
H34 C21 3.3189 no . 2_667
H34 C34 3.1165 no . 2_667
H34 C45 3.4914 no . 2_567
H34 H21 3.1143 no . 2_667
H34 H30C 3.4920 no . 2_667
H34 H34 2.7024 no . 2_667
H34 H44 2.8716 no . 2_567
H34 H45A 3.5057 no . 2_567
H34 H45B 2.7326 no . 2_567
H36 C19 3.3374 no . 1_455
H36 C37 3.3931 no . 1_455
H36 C42 3.4078 no . 1_455
H36 C50 3.2088 no . 1_455
H36 H19 2.6712 no . 1_455
H36 H37 3.5156 no . 1_455
H36 H37 3.2326 no . 2_666
H36 H42 2.8190 no . 1_455
H36 H50 3.2148 no . 1_455
H36 H54 2.9770 no . 1_565
H37 C37 3.5440 no . 2_766
H37 C42 3.1449 no . 2_766
H37 C50 3.4743 no . 2_766
H37 H36 3.5156 no . 1_655
H37 H36 3.2326 no . 2_666
H37 H37 2.9962 no . 2_766
H37 H42 2.4159 no . 2_766
H37 H48B 3.0059 no . 2_666
H37 H50 2.8500 no . 2_766
H38 C38 3.1782 no . 2_756
H38 C42 3.5240 no . 2_756
H38 C47 2.9329 no . 2_756
H38 C51 3.2953 no . 2_756
H38 C56 3.5373 no . 2_766
H38 H38 3.3914 no . 2_756
H38 H47A 2.5466 no . 2_756
H38 H47B 3.0556 no . 2_756
H38 H47C 2.7206 no . 2_756
H38 H51 3.5427 no . 2_756
H38 H56 2.6652 no . 2_766
H38 H57 3.5370 no . 2_656
H40A H54 3.2476 no . 1_565
H40B N2 3.5391 no . 1_455
H40B C15 3.3122 no . 1_455
H40B C23 3.1184 no . 1_455
H40B C39 3.4534 no . 1_455
H40B C53 3.2209 no . 1_455
H40B H19 3.0889 no . 1_455
H40B H47C 3.3298 no . 1_455
H40C C26 3.3766 no . 1_455
H40C C41 2.9406 no . 1_455
H40C C43 3.4694 no . 1_455
H40C C46 2.9556 no . 1_455
H40C C50 3.4768 no . 1_455
H40C H19 3.0913 no . 1_455
H40C H28 3.4387 no . 1_455
H40C H46 3.1673 no . 1_455
H40C H54 2.9708 no . 1_565
H42 C36 3.2654 no . 1_655
H42 C37 3.0720 no . 2_766
H42 C48 3.5919 no . 1_655
H42 C56 3.3225 no . 2_766
H42 H36 2.8190 no . 1_655
H42 H37 2.4159 no . 2_766
H42 H48B 3.2707 no . 1_655
H42 H48C 3.3667 no . 1_655
H42 H51 3.3027 no . 2_756
H42 H56 2.9180 no . 2_766
H43 C18 3.4452 no . 2_667
H43 C29 3.4824 no . 1_665
H43 H18 2.6706 no . 2_667
H43 H29 3.3597 no . 1_665
H43 H47A 3.3580 no . 1_565
H43 H47B 3.0919 no . 1_565
H43 H49 3.1982 no . 2_667
H44 C21 3.3819 no . 2_567
H44 C34 3.0967 no . 2_567
H44 H10 2.8320 no . 2_557
H44 H14 3.1950 no . 2_557
H44 H21 3.4098 no . 2_567
H44 H29 3.2222 no . 2_557
H44 H30C 3.3348 no . 1_455
H44 H34 2.8716 no . 2_567
H44 H45A 2.8382 no . 2_567
H45A C18 3.4991 no . 2_567
H45A C24 3.2913 no . 2_567
H45A C44 2.9300 no . 2_567
H45A H34 3.5057 no . 2_567
H45A H44 2.8382 no . 2_567
H45A H45A 3.3232 no . 2_567
H45B C21 3.5200 no . 1_455
H45B C34 3.5459 no . 2_567
H45B H25A 3.3955 no . 1_455
H45B H30C 2.8595 no . 1_455
H45B H34 2.7326 no . 2_567
H45C C25 3.3520 no . 1_455
H45C H25A 3.0347 no . 1_455
H45C H25B 2.8271 no . 1_455
H46 H40C 3.1673 no . 1_655
H46 H52 3.4069 no . 1_565
H46 H54 3.3940 no . 1_565
H47A C38 3.4758 no . 2_756
H47A C56 3.4828 no . 1_545
H47A H38 2.5466 no . 2_756
H47A H43 3.3580 no . 1_545
H47A H56 2.8675 no . 1_545
H47B C9 3.3103 no . 1_655
H47B C10 3.1908 no . 1_655
H47B C33 3.1210 no . 1_655
H47B C55 3.2481 no . 1_655
H47B H9 3.2443 no . 1_655
H47B H38 3.0556 no . 2_756
H47B H43 3.0919 no . 1_545
H47B H55 3.3175 no . 1_655
H47B H56 2.9619 no . 1_545
H47C C38 3.5581 no . 2_756
H47C H38 2.7206 no . 2_756
H47C H40B 3.3298 no . 1_655
H47C H51 3.5535 no . 2_756
H48A H52 2.9420 no . 2_656
H48A H57 3.1734 no . 2_656
H48B C37 3.1451 no . 2_666
H48B C50 3.2914 no . 2_666
H48B H37 3.0059 no . 2_666
H48B H42 3.2707 no . 1_455
H48B H50 3.2485 no . 2_666
H48B H52 2.9920 no . 2_656
H48B H57 3.2171 no . 2_656
H48C C51 3.3873 no . 2_656
H48C C57 3.3625 no . 2_656
H48C H22 3.2889 no . 2_656
H48C H42 3.3667 no . 1_455
H48C H51 2.6153 no . 2_656
H48C H52 3.3576 no . 2_656
H48C H57 2.5175 no . 2_656
H49 C26 3.5310 no . 2_667
H49 C53 3.4837 no . 2_657
H49 H21 2.8951 no . 2_667
H49 H25C 3.4179 no . 2_657
H49 H26 2.5900 no . 2_667
H49 H43 3.1982 no . 2_667
H49 H53 3.2642 no . 2_657
H50 H36 3.2148 no . 1_655
H50 H37 2.8500 no . 2_766
H50 H48B 3.2485 no . 2_666
H51 C22 3.0423 no . 2_656
H51 C42 3.5360 no . 2_756
H51 C48 3.4544 no . 2_656
H51 C51 3.5875 no . 2_656
H51 H22 2.3962 no . 2_656
H51 H38 3.5427 no . 2_756
H51 H42 3.3027 no . 2_756
H51 H47C 3.5535 no . 2_756
H51 H48C 2.6153 no . 2_656
H51 H51 3.4429 no . 2_656
H51 H57 3.3093 no . 2_656
H52 C46 3.2804 no . 1_545
H52 C48 3.2748 no . 2_656
H52 C50 3.5276 no . 1_545
H52 H46 3.4069 no . 1_545
H52 H48A 2.9420 no . 2_656
H52 H48B 2.9920 no . 2_656
H52 H48C 3.3576 no . 2_656
H52 H56 3.5901 no . 1_445
H53 C7 2.8473 no . 1_655
H53 C9 2.8993 no . 1_655
H53 C10 3.1570 no . 1_655
H53 C14 3.0078 no . 1_655
H53 C18 3.5757 no . 2_657
H53 C49 3.4638 no . 2_657
H53 H9 3.3471 no . 1_655
H53 H10 3.2033 no . 1_655
H53 H14 3.0662 no . 1_655
H53 H18 3.4765 no . 2_657
H53 H49 3.2642 no . 2_657
H54 C26 3.4997 no . 1_545
H54 C28 3.3432 no . 1_545
H54 C32 2.9951 no . 1_545
H54 C36 2.9512 no . 1_545
H54 C40 3.2553 no . 1_545
H54 C56 3.5068 no . 1_445
H54 H28 3.3452 no . 1_545
H54 H36 2.9770 no . 1_545
H54 H40A 3.2476 no . 1_545
H54 H40C 2.9708 no . 1_545
H54 H46 3.3940 no . 1_545
H54 H56 3.5554 no . 1_445
H55 H47B 3.3175 no . 1_455
H56 C29 3.5389 no . 1_665
H56 C38 3.2329 no . 2_766
H56 C42 3.3538 no . 2_766
H56 C47 3.3572 no . 1_565
H56 C52 3.2809 no . 1_665
H56 C54 3.2518 no . 1_665
H56 C57 3.5955 no . 1_665
H56 H38 2.6652 no . 2_766
H56 H42 2.9180 no . 2_766
H56 H47A 2.8675 no . 1_565
H56 H47B 2.9619 no . 1_565
H56 H52 3.5901 no . 1_665
H56 H54 3.5554 no . 1_665
H57 C38 3.4660 no . 2_656
H57 C48 3.1284 no . 2_656
H57 C51 3.3109 no . 2_656
H57 H38 3.5370 no . 2_656
H57 H48A 3.1734 no . 2_656
H57 H48B 3.2171 no . 2_656
H57 H48C 2.5175 no . 2_656
H57 H51 3.3093 no . 2_656


#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        'heteroleptic bis(dipyrrinato)nickel'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
