# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

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

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1n16mj
_database_code_depnum_ccdc_archive 'CCDC 1520507'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrinatocopper(II)
;
_chemical_name_common            
;
 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrin Cu(II)complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H30 Br2 Cu N5 O2, 0.75(C H Cl3)'
_chemical_formula_sum            'C101.50 H61.50 Br4 Cl4.50 Cu2 N10 O4'
_chemical_formula_weight         2091.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.166(2)
_cell_length_b                   13.696(3)
_cell_length_c                   17.241(3)
_cell_angle_alpha                104.50(3)
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                92.03(3)
_cell_volume                     2227.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7444
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      19.085

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1047
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.467
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28443
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.716
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.252
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7946
_reflns_number_gt                5300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1569P)²+5.7893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     582
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2556
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.60748(8) 0.35782(6) 0.40958(5) 0.0347(3) Uani 1 1 d . U . . .
Br1 Br 1.08181(9) 0.23542(7) 0.63903(6) 0.0685(3) Uani 1 1 d . U . . .
Br2 Br 1.13774(9) 0.49034(7) 0.67586(6) 0.0674(3) Uani 1 1 d . U . . .
O1 O 0.148(4) 0.428(2) -0.1016(13) 0.137(5) Uani 0.37(2) 1 d D U P A 1
O1A O 0.0722(19) 0.4681(16) -0.0785(11) 0.137(5) Uani 0.63(2) 1 d D U P A 2
O2 O 0.2811(10) 0.5512(8) -0.0084(6) 0.124(3) Uani 1 1 d D U . . .
N1 N 0.7580(6) 0.3629(4) 0.5146(3) 0.0370(12) Uani 1 1 d . U . . .
N2 N 0.6207(6) 0.5067(4) 0.4393(3) 0.0390(12) Uani 1 1 d . U . . .
N3 N 0.4755(6) 0.3515(4) 0.2980(3) 0.0378(12) Uani 1 1 d . U . . .
N4 N 0.5856(6) 0.2084(4) 0.3825(3) 0.0386(12) Uani 1 1 d . U . . .
N5 N 0.0295(14) 0.2743(11) 0.0156(8) 0.139(5) Uani 1 1 d . U . . .
C1 C 0.8130(7) 0.2809(5) 0.5388(4) 0.0397(14) Uani 1 1 d . U . . .
C2 C 0.9463(7) 0.3146(6) 0.5987(4) 0.0443(15) Uani 1 1 d . U . . .
C3 C 0.9684(7) 0.4157(6) 0.6121(4) 0.0433(15) Uani 1 1 d . U . . .
C4 C 0.8480(7) 0.4481(5) 0.5638(4) 0.0384(14) Uani 1 1 d . U . . .
C5 C 0.8171(7) 0.5477(5) 0.5670(4) 0.0376(13) Uani 1 1 d . U . . .
C6 C 0.7045(7) 0.5720(5) 0.5113(4) 0.0391(14) Uani 1 1 d . U . . .
C7 C 0.6653(7) 0.6734(5) 0.5162(5) 0.0456(16) Uani 1 1 d . U . . .
H7A H 0.7028 0.7312 0.5597 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5651(8) 0.6686(5) 0.4466(5) 0.0467(16) Uani 1 1 d . U . . .
H8A H 0.5195 0.7224 0.4332 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5410(7) 0.5667(5) 0.3972(4) 0.0414(15) Uani 1 1 d . U . . .
C10 C 0.4573(7) 0.5333(5) 0.3136(5) 0.0433(15) Uani 1 1 d . U . . .
C11 C 0.4358(7) 0.4325(5) 0.2665(4) 0.0403(14) Uani 1 1 d . U . . .
C12 C 0.3621(7) 0.3958(5) 0.1784(5) 0.0463(16) Uani 1 1 d . U . . .
C13 C 0.3552(8) 0.2930(6) 0.1588(4) 0.0454(16) Uani 1 1 d . U . . .
C14 C 0.4240(7) 0.2668(5) 0.2334(4) 0.0414(15) Uani 1 1 d . U . . .
C15 C 0.4299(7) 0.1671(5) 0.2400(4) 0.0413(15) Uani 1 1 d . U . . .
C16 C 0.4997(7) 0.1422(5) 0.3125(4) 0.0388(14) Uani 1 1 d . U . . .
C17 C 0.4892(8) 0.0428(5) 0.3256(5) 0.0502(18) Uani 1 1 d . U . . .
H17A H 0.4351 -0.0147 0.2882 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5720(8) 0.0488(5) 0.4019(5) 0.0518(18) Uani 1 1 d . U . . .
H18A H 0.5855 -0.0038 0.4275 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6351(7) 0.1499(5) 0.4362(4) 0.0384(14) Uani 1 1 d . U . . .
C20 C 0.7464(7) 0.1810(5) 0.5087(4) 0.0387(14) Uani 1 1 d . U . . .
C21 C 0.9086(7) 0.6337(5) 0.6327(4) 0.0389(14) Uani 1 1 d . U . . .
C22 C 0.9058(8) 0.6547(6) 0.7137(4) 0.0472(16) Uani 1 1 d . U . . .
H22A H 0.8409 0.6186 0.7280 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9988(9) 0.7294(6) 0.7748(5) 0.062(2) Uani 1 1 d . U . . .
H23A H 0.9974 0.7420 0.8302 0.075 Uiso 1 1 calc R U . . .
C24 C 1.0938(9) 0.7853(6) 0.7544(6) 0.064(2) Uani 1 1 d . U . . .
H24A H 1.1565 0.8351 0.7957 0.077 Uiso 1 1 calc R U . . .
C25 C 1.0947(8) 0.7666(6) 0.6720(6) 0.0589(19) Uani 1 1 d . U . . .
H25A H 1.1574 0.8043 0.6572 0.071 Uiso 1 1 calc R U . . .
C26 C 1.0024(8) 0.6918(6) 0.6120(5) 0.0509(17) Uani 1 1 d . U . . .
H26A H 1.0026 0.6797 0.5565 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3927(8) 0.6100(5) 0.2714(5) 0.0453(16) Uani 1 1 d . U . . .
C28 C 0.4711(10) 0.6811(6) 0.2547(6) 0.064(2) Uani 1 1 d . U . . .
H28A H 0.5662 0.6880 0.2756 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4071(12) 0.7439(7) 0.2058(6) 0.075(2) Uani 1 1 d . U . . .
H29A H 0.4604 0.7916 0.1939 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2695(12) 0.7354(7) 0.1763(6) 0.074(2) Uani 1 1 d . U . . .
H30A H 0.2289 0.7762 0.1430 0.089 Uiso 1 1 calc R U . . .
C31 C 0.1908(10) 0.6696(7) 0.1942(5) 0.066(2) Uani 1 1 d . U . . .
H31A H 0.0958 0.6659 0.1747 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2508(8) 0.6057(6) 0.2423(5) 0.0522(18) Uani 1 1 d . U . . .
H32A H 0.1953 0.5600 0.2550 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3191(11) 0.4493(7) 0.1124(6) 0.073(2) Uani 1 1 d . U . . .
H33A H 0.3736 0.5088 0.1200 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2113(12) 0.4233(8) 0.0426(6) 0.083(3) Uani 1 1 d D U . . .
C35 C 0.1103(11) 0.3379(9) 0.0298(6) 0.078(3) Uani 1 1 d . U . . .
C36 C 0.1819(13) 0.4765(11) -0.0220(8) 0.113(4) Uani 1 1 d D U . . .
C37 C 0.2431(17) 0.6114(16) -0.0682(12) 0.162(7) Uani 1 1 d D U . . .
H37A H 0.1746 0.5706 -0.1175 0.195 Uiso 1 1 calc R U . . .
H37B H 0.2012 0.6693 -0.0437 0.195 Uiso 1 1 calc R U . . .
C38 C 0.3480(15) 0.6450(11) -0.0916(11) 0.125(5) Uani 1 1 d D U . . .
H38A H 0.3147 0.6828 -0.1315 0.188 Uiso 1 1 calc R U . . .
H38B H 0.3898 0.5882 -0.1166 0.188 Uiso 1 1 calc R U . . .
H38C H 0.4148 0.6880 -0.0436 0.188 Uiso 1 1 calc R U . . .
C40 C 0.3584(8) 0.0807(5) 0.1659(4) 0.0474(16) Uani 1 1 d . U . . .
C41 C 0.2202(9) 0.0569(7) 0.1419(5) 0.063(2) Uani 1 1 d . U . . .
H41A H 0.1670 0.0964 0.1710 0.076 Uiso 1 1 calc R U . . .
C42 C 0.1573(12) -0.0252(8) 0.0750(6) 0.080(3) Uani 1 1 d . U . . .
H42A H 0.0627 -0.0415 0.0599 0.097 Uiso 1 1 calc R U . . .
C43 C 0.2370(14) -0.0836(8) 0.0301(6) 0.087(3) Uani 1 1 d . U . . .
H43A H 0.1962 -0.1391 -0.0149 0.104 Uiso 1 1 calc R U . . .
C44 C 0.3758(14) -0.0576(8) 0.0537(7) 0.094(3) Uani 1 1 d . U . . .
H44A H 0.4294 -0.0941 0.0231 0.113 Uiso 1 1 calc R U . . .
C45 C 0.4357(11) 0.0206(7) 0.1211(6) 0.074(2) Uani 1 1 d . U . . .
H45A H 0.5307 0.0347 0.1379 0.089 Uiso 1 1 calc R U . . .
C46 C 0.7903(7) 0.1060(5) 0.5571(4) 0.0438(15) Uani 1 1 d . U . . .
C47 C 0.8399(9) 0.0161(6) 0.5217(5) 0.0559(19) Uani 1 1 d . U . . .
H47A H 0.8470 0.0024 0.4674 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8785(10) -0.0530(7) 0.5697(6) 0.068(2) Uani 1 1 d . U . . .
H48A H 0.9108 -0.1129 0.5466 0.082 Uiso 1 1 calc R U . . .
C49 C 0.8697(10) -0.0340(7) 0.6484(6) 0.066(2) Uani 1 1 d . U . . .
H49A H 0.8955 -0.0811 0.6787 0.079 Uiso 1 1 calc R U . . .
C50 C 0.8232(9) 0.0538(6) 0.6847(5) 0.059(2) Uani 1 1 d . U . . .
H50A H 0.8185 0.0668 0.7394 0.070 Uiso 1 1 calc R U . . .
C51 C 0.7829(8) 0.1240(6) 0.6381(5) 0.0506(18) Uani 1 1 d . U . . .
H51A H 0.7507 0.1835 0.6623 0.061 Uiso 1 1 calc R U . . .
C1S C 1.197(2) 0.1359(14) 0.8266(12) 0.113(5) Uani 0.75 1 d . U P . .
H1SA H 1.1007 0.1458 0.8034 0.136 Uiso 0.75 1 calc R U P . .
Cl1 Cl 1.2560(5) 0.0722(4) 0.7496(3) 0.1029(12) Uani 0.75 1 d . U P . .
Cl2 Cl 1.2076(8) 0.0788(6) 0.9048(4) 0.161(2) Uani 0.75 1 d . U P . .
Cl3 Cl 1.2932(10) 0.2554(6) 0.8748(5) 0.188(3) Uani 0.75 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N2 1.965(5) . ?
Cu N4 1.972(5) . ?
Cu N3 2.012(5) . ?
Cu N1 2.020(6) . ?
Br1 C2 1.880(7) . ?
Br2 C3 1.878(7) . ?
O1 C36 1.309(18) . ?
O1A C36 1.250(14) . ?
O2 C36 1.342(12) . ?
O2 C37 1.458(13) . ?
N1 C1 1.380(8) . ?
N1 C4 1.391(9) . ?
N2 C9 1.376(8) . ?
N2 C6 1.377(9) . ?
N3 C14 1.364(9) . ?
N3 C11 1.381(9) . ?
N4 C16 1.371(9) . ?
N4 C19 1.381(8) . ?
N5 C35 1.109(14) . ?
C1 C20 1.411(10) . ?
C1 C2 1.446(10) . ?
C2 C3 1.347(10) . ?
C3 C4 1.439(10) . ?
C4 C5 1.402(9) . ?
C5 C6 1.395(10) . ?
C5 C21 1.493(9) . ?
C6 C7 1.447(9) . ?
C7 C8 1.337(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.415(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.415(10) . ?
C10 C11 1.391(10) . ?
C10 C27 1.497(10) . ?
C11 C12 1.451(10) . ?
C12 C13 1.358(10) . ?
C12 C33 1.483(12) . ?
C13 C14 1.429(10) . ?
C14 C15 1.400(10) . ?
C15 C16 1.394(9) . ?
C15 C40 1.500(10) . ?
C16 C17 1.439(10) . ?
C17 C18 1.342(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.416(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.404(10) . ?
C20 C46 1.489(9) . ?
C21 C22 1.361(10) . ?
C21 C26 1.393(10) . ?
C22 C23 1.383(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(11) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.368(11) . ?
C27 C32 1.390(11) . ?
C28 C29 1.409(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.345(15) . ?
C29 H29A 0.9300 . ?
C30 C31 1.329(14) . ?
C30 H30A 0.9300 . ?
C31 C32 1.400(11) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.355(13) . ?
C33 H33A 0.9300 . ?
C34 C36 1.452(12) . ?
C34 C35 1.461(15) . ?
C37 C38 1.342(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.358(12) . ?
C40 C45 1.393(12) . ?
C41 C42 1.382(13) . ?
C41 H41A 0.9300 . ?
C42 C43 1.402(16) . ?
C42 H42A 0.9300 . ?
C43 C44 1.368(17) . ?
C43 H43A 0.9300 . ?
C44 C45 1.350(13) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C51 1.379(10) . ?
C46 C47 1.405(10) . ?
C47 C48 1.408(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.343(13) . ?
C48 H48A 0.9300 . ?
C49 C50 1.372(12) . ?
C49 H49A 0.9300 . ?
C50 C51 1.406(11) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C1S Cl1 1.663(18) . ?
C1S Cl2 1.70(2) . ?
C1S Cl3 1.76(2) . ?
C1S H1SA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu N4 176.8(2) . . ?
N2 Cu N3 90.0(2) . . ?
N4 Cu N3 90.0(2) . . ?
N2 Cu N1 90.6(2) . . ?
N4 Cu N1 89.8(2) . . ?
N3 Cu N1 173.1(2) . . ?
C36 O2 C37 111.3(11) . . ?
C1 N1 C4 106.4(5) . . ?
C1 N1 Cu 126.4(4) . . ?
C4 N1 Cu 125.3(4) . . ?
C9 N2 C6 105.9(5) . . ?
C9 N2 Cu 127.6(5) . . ?
C6 N2 Cu 126.2(4) . . ?
C14 N3 C11 105.7(5) . . ?
C14 N3 Cu 126.8(4) . . ?
C11 N3 Cu 126.8(4) . . ?
C16 N4 C19 105.1(5) . . ?
C16 N4 Cu 127.4(4) . . ?
C19 N4 Cu 126.6(4) . . ?
N1 C1 C20 124.0(6) . . ?
N1 C1 C2 109.1(6) . . ?
C20 C1 C2 126.8(6) . . ?
C3 C2 C1 107.4(6) . . ?
C3 C2 Br1 123.4(6) . . ?
C1 C2 Br1 128.4(5) . . ?
C2 C3 C4 107.8(6) . . ?
C2 C3 Br2 122.3(6) . . ?
C4 C3 Br2 129.7(5) . . ?
N1 C4 C5 123.4(6) . . ?
N1 C4 C3 108.8(6) . . ?
C5 C4 C3 127.7(6) . . ?
C6 C5 C4 123.4(6) . . ?
C6 C5 C21 117.3(6) . . ?
C4 C5 C21 119.3(6) . . ?
N2 C6 C5 126.4(6) . . ?
N2 C6 C7 108.7(6) . . ?
C5 C6 C7 124.7(6) . . ?
C8 C7 C6 107.4(6) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 107.6(6) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
N2 C9 C8 110.1(6) . . ?
N2 C9 C10 124.8(6) . . ?
C8 C9 C10 124.8(6) . . ?
C11 C10 C9 123.5(6) . . ?
C11 C10 C27 117.5(6) . . ?
C9 C10 C27 118.9(6) . . ?
N3 C11 C10 124.7(6) . . ?
N3 C11 C12 109.7(6) . . ?
C10 C11 C12 125.5(6) . . ?
C13 C12 C11 106.6(6) . . ?
C13 C12 C33 121.0(7) . . ?
C11 C12 C33 131.7(7) . . ?
C12 C13 C14 106.9(6) . . ?
N3 C14 C15 124.8(6) . . ?
N3 C14 C13 111.1(6) . . ?
C15 C14 C13 124.1(6) . . ?
C16 C15 C14 123.7(6) . . ?
C16 C15 C40 116.9(6) . . ?
C14 C15 C40 119.5(6) . . ?
N4 C16 C15 125.4(6) . . ?
N4 C16 C17 109.8(6) . . ?
C15 C16 C17 124.7(6) . . ?
C18 C17 C16 107.1(6) . . ?
C18 C17 H17A 126.4 . . ?
C16 C17 H17A 126.4 . . ?
C17 C18 C19 107.3(6) . . ?
C17 C18 H18A 126.4 . . ?
C19 C18 H18A 126.4 . . ?
N4 C19 C20 125.1(6) . . ?
N4 C19 C18 110.5(6) . . ?
C20 C19 C18 123.7(6) . . ?
C19 C20 C1 122.7(6) . . ?
C19 C20 C46 117.9(6) . . ?
C1 C20 C46 119.4(6) . . ?
C22 C21 C26 118.8(7) . . ?
C22 C21 C5 121.3(6) . . ?
C26 C21 C5 119.8(6) . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.4(8) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
C28 C27 C32 118.1(7) . . ?
C28 C27 C10 121.1(7) . . ?
C32 C27 C10 120.5(7) . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 120.1(9) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C27 C32 C31 120.5(8) . . ?
C27 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 C12 128.8(9) . . ?
C34 C33 H33A 115.6 . . ?
C12 C33 H33A 115.6 . . ?
C33 C34 C36 125.2(10) . . ?
C33 C34 C35 119.9(9) . . ?
C36 C34 C35 114.9(9) . . ?
N5 C35 C34 175.7(12) . . ?
O1A C36 O2 120.0(13) . . ?
O1 C36 O2 107.7(19) . . ?
O1A C36 C34 127.4(14) . . ?
O1 C36 C34 122.0(19) . . ?
O2 C36 C34 111.9(10) . . ?
C38 C37 O2 114.5(14) . . ?
C38 C37 H37A 108.6 . . ?
O2 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
O2 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C40 C45 118.3(8) . . ?
C41 C40 C15 122.2(8) . . ?
C45 C40 C15 119.4(7) . . ?
C40 C41 C42 121.1(10) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C41 C42 C43 119.5(10) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 118.9(10) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C45 C44 C43 120.5(11) . . ?
C45 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C44 C45 C40 121.5(10) . . ?
C44 C45 H45A 119.2 . . ?
C40 C45 H45A 119.2 . . ?
C51 C46 C47 118.8(7) . . ?
C51 C46 C20 120.2(6) . . ?
C47 C46 C20 121.1(6) . . ?
C46 C47 C48 118.9(8) . . ?
C46 C47 H47A 120.6 . . ?
C48 C47 H47A 120.6 . . ?
C49 C48 C47 121.3(9) . . ?
C49 C48 H48A 119.4 . . ?
C47 C48 H48A 119.4 . . ?
C48 C49 C50 120.9(8) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
C49 C50 C51 119.2(8) . . ?
C49 C50 H50A 120.4 . . ?
C51 C50 H50A 120.4 . . ?
C46 C51 C50 121.0(7) . . ?
C46 C51 H51A 119.5 . . ?
C50 C51 H51A 119.5 . . ?
Cl1 C1S Cl2 114.3(11) . . ?
Cl1 C1S Cl3 110.1(11) . . ?
Cl2 C1S Cl3 105.3(11) . . ?
Cl1 C1S H1SA 109.0 . . ?
Cl2 C1S H1SA 109.0 . . ?
Cl3 C1S H1SA 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 174.4(6) . . . . ?
Cu N1 C1 C20 -20.6(9) . . . . ?
C4 N1 C1 C2 -5.5(7) . . . . ?
Cu N1 C1 C2 159.5(5) . . . . ?
N1 C1 C2 C3 2.0(8) . . . . ?
C20 C1 C2 C3 -177.8(7) . . . . ?
N1 C1 C2 Br1 -168.2(5) . . . . ?
C20 C1 C2 Br1 11.9(11) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
Br1 C2 C3 C4 173.1(5) . . . . ?
C1 C2 C3 Br2 -172.6(5) . . . . ?
Br1 C2 C3 Br2 -1.7(9) . . . . ?
C1 N1 C4 C5 -169.6(6) . . . . ?
Cu N1 C4 C5 25.2(9) . . . . ?
C1 N1 C4 C3 6.8(7) . . . . ?
Cu N1 C4 C3 -158.4(4) . . . . ?
C2 C3 C4 N1 -5.7(8) . . . . ?
Br2 C3 C4 N1 168.6(5) . . . . ?
C2 C3 C4 C5 170.5(7) . . . . ?
Br2 C3 C4 C5 -15.2(11) . . . . ?
N1 C4 C5 C6 -11.5(10) . . . . ?
C3 C4 C5 C6 172.8(7) . . . . ?
N1 C4 C5 C21 168.9(6) . . . . ?
C3 C4 C5 C21 -6.8(10) . . . . ?
C9 N2 C6 C5 -169.2(7) . . . . ?
Cu N2 C6 C5 16.0(10) . . . . ?
C9 N2 C6 C7 5.3(7) . . . . ?
Cu N2 C6 C7 -169.5(5) . . . . ?
C4 C5 C6 N2 -10.3(11) . . . . ?
C21 C5 C6 N2 169.3(6) . . . . ?
C4 C5 C6 C7 176.0(6) . . . . ?
C21 C5 C6 C7 -4.4(10) . . . . ?
N2 C6 C7 C8 -2.9(8) . . . . ?
C5 C6 C7 C8 171.7(7) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C6 N2 C9 C8 -5.9(7) . . . . ?
Cu N2 C9 C8 168.8(5) . . . . ?
C6 N2 C9 C10 168.5(7) . . . . ?
Cu N2 C9 C10 -16.8(10) . . . . ?
C7 C8 C9 N2 4.2(9) . . . . ?
C7 C8 C9 C10 -170.2(7) . . . . ?
N2 C9 C10 C11 6.3(11) . . . . ?
C8 C9 C10 C11 179.9(7) . . . . ?
N2 C9 C10 C27 -170.9(6) . . . . ?
C8 C9 C10 C27 2.8(11) . . . . ?
C14 N3 C11 C10 174.5(7) . . . . ?
Cu N3 C11 C10 -14.6(10) . . . . ?
C14 N3 C11 C12 -2.4(8) . . . . ?
Cu N3 C11 C12 168.5(5) . . . . ?
C9 C10 C11 N3 10.0(11) . . . . ?
C27 C10 C11 N3 -172.8(6) . . . . ?
C9 C10 C11 C12 -173.6(7) . . . . ?
C27 C10 C11 C12 3.6(11) . . . . ?
N3 C11 C12 C13 1.7(8) . . . . ?
C10 C11 C12 C13 -175.2(7) . . . . ?
N3 C11 C12 C33 -167.9(8) . . . . ?
C10 C11 C12 C33 15.2(13) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C33 C12 C13 C14 170.7(8) . . . . ?
C11 N3 C14 C15 -174.1(7) . . . . ?
Cu N3 C14 C15 15.0(10) . . . . ?
C11 N3 C14 C13 2.3(8) . . . . ?
Cu N3 C14 C13 -168.6(5) . . . . ?
C12 C13 C14 N3 -1.3(9) . . . . ?
C12 C13 C14 C15 175.1(7) . . . . ?
N3 C14 C15 C16 -5.5(12) . . . . ?
C13 C14 C15 C16 178.6(7) . . . . ?
N3 C14 C15 C40 174.6(6) . . . . ?
C13 C14 C15 C40 -1.3(11) . . . . ?
C19 N4 C16 C15 -177.6(7) . . . . ?
Cu N4 C16 C15 12.8(10) . . . . ?
C19 N4 C16 C17 3.8(8) . . . . ?
Cu N4 C16 C17 -165.8(5) . . . . ?
C14 C15 C16 N4 -9.1(12) . . . . ?
C40 C15 C16 N4 170.8(7) . . . . ?
C14 C15 C16 C17 169.3(7) . . . . ?
C40 C15 C16 C17 -10.8(11) . . . . ?
N4 C16 C17 C18 -2.1(9) . . . . ?
C15 C16 C17 C18 179.3(7) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C16 N4 C19 C20 166.9(6) . . . . ?
Cu N4 C19 C20 -23.4(10) . . . . ?
C16 N4 C19 C18 -4.2(8) . . . . ?
Cu N4 C19 C18 165.5(5) . . . . ?
C17 C18 C19 N4 3.1(9) . . . . ?
C17 C18 C19 C20 -168.2(7) . . . . ?
N4 C19 C20 C1 6.0(11) . . . . ?
C18 C19 C20 C1 176.0(7) . . . . ?
N4 C19 C20 C46 -177.0(6) . . . . ?
C18 C19 C20 C46 -7.0(10) . . . . ?
N1 C1 C20 C19 16.8(11) . . . . ?
C2 C1 C20 C19 -163.3(7) . . . . ?
N1 C1 C20 C46 -160.1(6) . . . . ?
C2 C1 C20 C46 19.7(11) . . . . ?
C6 C5 C21 C22 105.2(8) . . . . ?
C4 C5 C21 C22 -75.2(9) . . . . ?
C6 C5 C21 C26 -77.0(8) . . . . ?
C4 C5 C21 C26 102.6(8) . . . . ?
C26 C21 C22 C23 -3.0(11) . . . . ?
C5 C21 C22 C23 174.8(7) . . . . ?
C21 C22 C23 C24 1.5(13) . . . . ?
C22 C23 C24 C25 0.4(13) . . . . ?
C23 C24 C25 C26 -0.8(13) . . . . ?
C24 C25 C26 C21 -0.7(13) . . . . ?
C22 C21 C26 C25 2.6(12) . . . . ?
C5 C21 C26 C25 -175.2(7) . . . . ?
C11 C10 C27 C28 -111.5(8) . . . . ?
C9 C10 C27 C28 65.8(10) . . . . ?
C11 C10 C27 C32 63.4(10) . . . . ?
C9 C10 C27 C32 -119.3(8) . . . . ?
C32 C27 C28 C29 -3.0(12) . . . . ?
C10 C27 C28 C29 172.0(8) . . . . ?
C27 C28 C29 C30 0.8(14) . . . . ?
C28 C29 C30 C31 1.6(15) . . . . ?
C29 C30 C31 C32 -1.9(14) . . . . ?
C28 C27 C32 C31 2.8(12) . . . . ?
C10 C27 C32 C31 -172.2(7) . . . . ?
C30 C31 C32 C27 -0.4(13) . . . . ?
C13 C12 C33 C34 39.5(15) . . . . ?
C11 C12 C33 C34 -152.1(10) . . . . ?
C12 C33 C34 C36 -175.4(12) . . . . ?
C12 C33 C34 C35 7.2(18) . . . . ?
C37 O2 C36 O1A -2(2) . . . . ?
C37 O2 C36 O1 50(2) . . . . ?
C37 O2 C36 C34 -173.4(14) . . . . ?
C33 C34 C36 O1A -165.2(19) . . . . ?
C35 C34 C36 O1A 12(3) . . . . ?
C33 C34 C36 O1 135(2) . . . . ?
C35 C34 C36 O1 -48(3) . . . . ?
C33 C34 C36 O2 5(2) . . . . ?
C35 C34 C36 O2 -177.4(12) . . . . ?
C36 O2 C37 C38 -144.6(18) . . . . ?
C16 C15 C40 C41 103.9(8) . . . . ?
C14 C15 C40 C41 -76.2(10) . . . . ?
C16 C15 C40 C45 -74.2(10) . . . . ?
C14 C15 C40 C45 105.7(9) . . . . ?
C45 C40 C41 C42 0.3(12) . . . . ?
C15 C40 C41 C42 -177.8(7) . . . . ?
C40 C41 C42 C43 -1.3(14) . . . . ?
C41 C42 C43 C44 -0.1(15) . . . . ?
C42 C43 C44 C45 2.6(17) . . . . ?
C43 C44 C45 C40 -3.6(17) . . . . ?
C41 C40 C45 C44 2.2(14) . . . . ?
C15 C40 C45 C44 -179.7(9) . . . . ?
C19 C20 C46 C51 -117.4(8) . . . . ?
C1 C20 C46 C51 59.8(10) . . . . ?
C19 C20 C46 C47 62.7(10) . . . . ?
C1 C20 C46 C47 -120.2(8) . . . . ?
C51 C46 C47 C48 0.8(12) . . . . ?
C20 C46 C47 C48 -179.3(8) . . . . ?
C46 C47 C48 C49 -0.5(14) . . . . ?
C47 C48 C49 C50 -0.3(15) . . . . ?
C48 C49 C50 C51 0.8(14) . . . . ?
C47 C46 C51 C50 -0.4(12) . . . . ?
C20 C46 C51 C50 179.7(7) . . . . ?
C49 C50 C51 C46 -0.5(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37B N5 0.97 2.62 3.45(3) 143.1 2_565

_refine_diff_density_max         1.994
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.139


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and methanol'
####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1n16c8
_database_code_depnum_ccdc_archive 'CCDC 1520499'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;

_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2     ..  N7A     ..       2.39 Ang.  
RESPONSE: N7A is in the minor component of a disordered group.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 2-Nitro-12,13-bis(4-dicyanovinylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)
;
_chemical_name_common            
;
2-Nitro-12,13-bis(4-dicyanovinylphenyl)-meso-tetraphenylporphyrin Ni(II) complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H34 N9 Ni O2'
_chemical_formula_sum            'C64 H34 N9 Ni O2'
_chemical_formula_weight         1019.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.899(5)
_cell_length_b                   12.615(3)
_cell_length_c                   33.689(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                90
_cell_volume                     10460(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      25.25

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             4200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48724
_diffrn_reflns_av_unetI/netI     0.2213
_diffrn_reflns_av_R_equivalents  0.2086
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.252
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9375
_reflns_number_gt                3214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Shelxt (Shedlrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1257P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9375
_refine_ls_number_parameters     697
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.2295
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.40246(3) 0.47961(6) 0.56991(2) 0.0561(3) Uani 1 1 d . U . . .
O1 O 0.2981(4) 0.6296(5) 0.7001(2) 0.139(3) Uani 1 1 d . U . . .
O2 O 0.3676(4) 0.6983(6) 0.7378(2) 0.169(3) Uani 1 1 d . U . . .
N5 N 0.3476(5) 0.6507(7) 0.7076(3) 0.125(3) Uani 1 1 d . U . . .
N1 N 0.4058(2) 0.5561(4) 0.61946(15) 0.0686(15) Uani 1 1 d D U . . .
C1 C 0.3761(3) 0.5339(5) 0.6507(2) 0.0742(19) Uani 1 1 d D U . . .
C2 C 0.3785(3) 0.6257(6) 0.6761(2) 0.088(2) Uani 1 1 d D U . . .
C3 C 0.4128(3) 0.6994(6) 0.6646(2) 0.085(2) Uani 1 1 d D U . . .
C4 C 0.4286(3) 0.6553(5) 0.6285(2) 0.0722(19) Uani 1 1 d D U . . .
N2 N 0.4349(2) 0.5970(4) 0.54659(15) 0.0607(13) Uani 1 1 d D U . . .
C6 C 0.4672(3) 0.6759(5) 0.5667(2) 0.0682(17) Uani 1 1 d D U . . .
C7 C 0.4962(3) 0.7291(5) 0.5395(2) 0.0741(19) Uani 1 1 d D U . . .
H7A H 0.5222 0.7818 0.5461 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4794(3) 0.6900(5) 0.5028(2) 0.0691(18) Uani 1 1 d D U . . .
H8A H 0.4912 0.7114 0.4791 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4406(3) 0.6102(4) 0.50664(18) 0.0564(15) Uani 1 1 d D U . . .
N3 N 0.3905(2) 0.4086(3) 0.51862(13) 0.0550(13) Uani 1 1 d D U . . .
C11 C 0.3855(3) 0.4570(4) 0.48148(17) 0.0574(16) Uani 1 1 d D U . . .
C12 C 0.3615(2) 0.3854(4) 0.45039(17) 0.0562(16) Uani 1 1 d D U . . .
C13 C 0.3565(3) 0.2916(5) 0.46813(18) 0.0596(16) Uani 1 1 d D U . . .
C14 C 0.3761(2) 0.3051(4) 0.51075(17) 0.0554(15) Uani 1 1 d D U . . .
N4 N 0.3775(2) 0.3571(4) 0.59430(15) 0.0697(15) Uani 1 1 d D U . . .
C16 C 0.3792(3) 0.2532(5) 0.5803(2) 0.075(2) Uani 1 1 d D U . . .
C17 C 0.3725(4) 0.1800(5) 0.6123(2) 0.102(3) Uani 1 1 d D U . . .
H17A H 0.3748 0.1064 0.6114 0.122 Uiso 1 1 calc R U . . .
C18 C 0.3625(4) 0.2387(5) 0.6436(2) 0.101(2) Uani 1 1 d D U . . .
H18A H 0.3553 0.2127 0.6681 0.121 Uiso 1 1 calc R U . . .
C19 C 0.3647(3) 0.3478(5) 0.6328(2) 0.085(2) Uani 1 1 d D U . . .
N6 N 0.1742(4) 0.4164(7) 0.1951(2) 0.146(3) Uani 1 1 d D U . . .
C42 C 0.1622(4) 0.4923(10) 0.2914(3) 0.109(3) Uani 0.816(9) 1 d D U P A 1
N7 N 0.1302(4) 0.5360(9) 0.3065(3) 0.155(4) Uani 0.816(9) 1 d D U P A 1
C42A C 0.186(2) 0.5515(18) 0.2831(12) 0.109(3) Uani 0.184(9) 1 d D U P A 2
N7A N 0.1720(19) 0.6377(17) 0.2872(13) 0.155(4) Uani 0.184(9) 1 d D U P A 2
C51 C 0.2178(19) -0.250(2) 0.3933(11) 0.097(4) Uani 0.29(4) 1 d D U P B 1
N8 N 0.207(2) -0.327(2) 0.3761(13) 0.119(5) Uani 0.29(4) 1 d D U P B 1
C51A C 0.2039(8) -0.2592(9) 0.4043(6) 0.097(4) Uani 0.71(4) 1 d D U P B 2
N8A N 0.1889(8) -0.3398(8) 0.3911(7) 0.119(5) Uani 0.71(4) 1 d D U P B 2
N9 N 0.2043(3) -0.1397(6) 0.4927(3) 0.127(3) Uani 1 1 d D U . . .
C5 C 0.4636(3) 0.7066(5) 0.6059(2) 0.0722(18) Uani 1 1 d . U . . .
C10 C 0.4107(3) 0.5547(4) 0.47492(18) 0.0546(15) Uani 1 1 d . U . . .
C15 C 0.3789(3) 0.2265(5) 0.5413(2) 0.0636(17) Uani 1 1 d . U . . .
C20 C 0.3584(3) 0.4336(6) 0.6582(2) 0.081(2) Uani 1 1 d . U . . .
C21 C 0.4943(3) 0.8034(6) 0.6232(2) 0.082(2) Uani 1 1 d . U . . .
C22 C 0.5324(3) 0.7955(7) 0.6566(3) 0.098(2) Uani 1 1 d . U . . .
H22A H 0.5390 0.7303 0.6693 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5617(4) 0.8853(8) 0.6720(3) 0.119(3) Uani 1 1 d . U . . .
H23A H 0.5877 0.8800 0.6948 0.142 Uiso 1 1 calc R U . . .
C24 C 0.5515(5) 0.9816(9) 0.6529(3) 0.128(3) Uani 1 1 d . U . . .
H24A H 0.5718 1.0407 0.6625 0.154 Uiso 1 1 calc R U . . .
C25 C 0.5134(4) 0.9910(7) 0.6212(3) 0.122(3) Uani 1 1 d . U . . .
H25A H 0.5057 1.0571 0.6096 0.146 Uiso 1 1 calc R U . . .
C26 C 0.4848(4) 0.9018(6) 0.6053(3) 0.107(3) Uani 1 1 d . U . . .
H26A H 0.4590 0.9086 0.5824 0.129 Uiso 1 1 calc R U . . .
C27 C 0.4128(3) 0.5977(5) 0.43421(19) 0.0610(16) Uani 1 1 d . U . . .
C28 C 0.4535(3) 0.5708(7) 0.4128(2) 0.098(3) Uani 1 1 d . U . . .
H28A H 0.4781 0.5178 0.4223 0.118 Uiso 1 1 calc R U . . .
C29 C 0.4582(4) 0.6225(7) 0.3768(3) 0.118(3) Uani 1 1 d . U . . .
H29A H 0.4860 0.6046 0.3624 0.142 Uiso 1 1 calc R U . . .
C30 C 0.4221(4) 0.6985(7) 0.3632(3) 0.111(3) Uani 1 1 d . U . . .
H30A H 0.4260 0.7344 0.3397 0.133 Uiso 1 1 calc R U . . .
C31 C 0.3802(4) 0.7241(7) 0.3830(3) 0.118(3) Uani 1 1 d . U . . .
H31A H 0.3543 0.7733 0.3721 0.141 Uiso 1 1 calc R U . . .
C32 C 0.3763(3) 0.6770(5) 0.4193(2) 0.092(2) Uani 1 1 d . U . . .
H32A H 0.3493 0.6982 0.4339 0.110 Uiso 1 1 calc R U . . .
C33 C 0.3376(3) 0.4073(5) 0.40813(19) 0.0596(16) Uani 1 1 d . U . . .
C34 C 0.3599(3) 0.3666(6) 0.3754(2) 0.082(2) Uani 1 1 d . U . . .
H34A H 0.3937 0.3336 0.3798 0.099 Uiso 1 1 calc R U . . .
C35 C 0.3322(3) 0.3752(6) 0.3368(2) 0.086(2) Uani 1 1 d . U . . .
H35A H 0.3482 0.3485 0.3157 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2823(3) 0.4213(5) 0.3285(2) 0.0709(18) Uani 1 1 d . U . . .
C37 C 0.2620(3) 0.4664(5) 0.3607(2) 0.082(2) Uani 1 1 d . U . . .
H37A H 0.2293 0.5031 0.3560 0.098 Uiso 1 1 calc R U . . .
C38 C 0.2889(3) 0.4583(5) 0.3991(2) 0.0748(19) Uani 1 1 d . U . . .
H38A H 0.2735 0.4887 0.4198 0.090 Uiso 1 1 calc R U . . .
C39 C 0.2539(3) 0.4169(5) 0.2875(2) 0.082(2) Uani 1 1 d . U . . .
H39A H 0.2738 0.3857 0.2694 0.098 Uiso 1 1 calc R U . . .
C40 C 0.2050(4) 0.4492(6) 0.27140(19) 0.098(2) Uani 1 1 d D U . . .
C41 C 0.1876(4) 0.4297(7) 0.2290(2) 0.123(3) Uani 1 1 d D U . . .
C43 C 0.3294(3) 0.1960(5) 0.44849(19) 0.0619(17) Uani 1 1 d . U . . .
C44 C 0.3501(3) 0.1341(6) 0.4208(2) 0.083(2) Uani 1 1 d . U . . .
H44A H 0.3829 0.1537 0.4129 0.100 Uiso 1 1 calc R U . . .
C45 C 0.3243(4) 0.0441(6) 0.4043(2) 0.091(2) Uani 1 1 d . U . . .
H45A H 0.3397 0.0048 0.3855 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2762(3) 0.0124(5) 0.4152(2) 0.079(2) Uani 1 1 d . U . . .
C47 C 0.2534(3) 0.0768(6) 0.4415(3) 0.097(2) Uani 1 1 d . U . . .
H47A H 0.2200 0.0588 0.4487 0.116 Uiso 1 1 calc R U . . .
C48 C 0.2793(3) 0.1664(5) 0.4570(2) 0.085(2) Uani 1 1 d . U . . .
H48A H 0.2625 0.2089 0.4740 0.102 Uiso 1 1 calc R U . . .
C49 C 0.2525(3) -0.0887(6) 0.4003(2) 0.092(2) Uani 1 1 d . U . . .
H49A H 0.2567 -0.1068 0.3742 0.110 Uiso 1 1 calc R U . . .
C50 C 0.2255(3) -0.1583(5) 0.4199(2) 0.093(2) Uani 1 1 d D U . . .
C52 C 0.2123(4) -0.1438(6) 0.4600(3) 0.097(3) Uani 1 1 d D U . . .
C53 C 0.3800(3) 0.1112(5) 0.5297(2) 0.0708(19) Uani 1 1 d . U . . .
C54 C 0.4208(3) 0.0720(5) 0.5111(2) 0.076(2) Uani 1 1 d . U . . .
H54A H 0.4491 0.1167 0.5069 0.091 Uiso 1 1 calc R U . . .
C55 C 0.4215(4) -0.0323(6) 0.4982(2) 0.098(2) Uani 1 1 d . U . . .
H55A H 0.4493 -0.0569 0.4851 0.118 Uiso 1 1 calc R U . . .
C56 C 0.3803(4) -0.0982(6) 0.5052(3) 0.100(2) Uani 1 1 d . U . . .
H56A H 0.3807 -0.1687 0.4972 0.120 Uiso 1 1 calc R U . . .
C57 C 0.3391(4) -0.0626(6) 0.5237(3) 0.111(3) Uani 1 1 d . U . . .
H57A H 0.3113 -0.1084 0.5281 0.133 Uiso 1 1 calc R U . . .
C58 C 0.3382(3) 0.0422(6) 0.5359(3) 0.098(2) Uani 1 1 d . U . . .
H58A H 0.3097 0.0666 0.5484 0.117 Uiso 1 1 calc R U . . .
C59 C 0.3289(4) 0.4068(7) 0.69438(18) 0.075(2) Uani 0.722(10) 1 d G U P C 1
C60 C 0.3607(3) 0.4130(7) 0.7319(2) 0.090(3) Uani 0.722(10) 1 d G U P C 1
H60A H 0.3963 0.4370 0.7343 0.108 Uiso 0.722(10) 1 calc R U P C 1
C61 C 0.3392(4) 0.3832(7) 0.76604(18) 0.103(3) Uani 0.722(10) 1 d G U P C 1
H61A H 0.3605 0.3873 0.7912 0.124 Uiso 0.722(10) 1 calc R U P C 1
C62 C 0.2859(4) 0.3473(7) 0.7626(2) 0.102(3) Uani 0.722(10) 1 d G U P C 1
H62A H 0.2716 0.3273 0.7854 0.122 Uiso 0.722(10) 1 calc R U P C 1
C63 C 0.2541(3) 0.3411(6) 0.7250(2) 0.095(3) Uani 0.722(10) 1 d G U P C 1
H63A H 0.2185 0.3171 0.7227 0.114 Uiso 0.722(10) 1 calc R U P C 1
C64 C 0.2756(4) 0.3709(6) 0.69089(19) 0.082(3) Uani 0.722(10) 1 d G U P C 1
H64A H 0.2543 0.3668 0.6658 0.099 Uiso 0.722(10) 1 calc R U P C 1
C59A C 0.3556(9) 0.4121(19) 0.7010(5) 0.075(2) Uani 0.278(10) 1 d G U P C 2
C60A C 0.3908(8) 0.4355(18) 0.7360(6) 0.090(3) Uani 0.278(10) 1 d G U P C 2
H60B H 0.4242 0.4672 0.7346 0.108 Uiso 0.278(10) 1 calc R U P C 2
C61A C 0.3761(10) 0.4116(19) 0.7732(5) 0.103(3) Uani 0.278(10) 1 d G U P C 2
H61B H 0.3997 0.4273 0.7966 0.124 Uiso 0.278(10) 1 calc R U P C 2
C62A C 0.3263(11) 0.3643(19) 0.7754(5) 0.102(3) Uani 0.278(10) 1 d G U P C 2
H62B H 0.3164 0.3483 0.8003 0.122 Uiso 0.278(10) 1 calc R U P C 2
C63A C 0.2910(9) 0.3409(17) 0.7404(7) 0.095(3) Uani 0.278(10) 1 d G U P C 2
H63B H 0.2577 0.3092 0.7419 0.114 Uiso 0.278(10) 1 calc R U P C 2
C64A C 0.3057(9) 0.3648(18) 0.7032(5) 0.082(3) Uani 0.278(10) 1 d G U P C 2
H64B H 0.2822 0.3491 0.6798 0.099 Uiso 0.278(10) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N4 1.899(5) . ?
Ni N2 1.912(5) . ?
Ni N1 1.919(5) . ?
Ni N3 1.929(4) . ?
O1 N5 1.248(10) . ?
O2 N5 1.220(10) . ?
N5 C2 1.437(10) . ?
N1 C4 1.389(7) . ?
N1 C1 1.402(7) . ?
C1 C20 1.377(9) . ?
C1 C2 1.436(8) . ?
C2 C3 1.357(8) . ?
C3 C4 1.447(8) . ?
C4 C5 1.399(9) . ?
N2 C9 1.384(7) . ?
N2 C6 1.388(7) . ?
C6 C5 1.394(8) . ?
C6 C7 1.418(8) . ?
C7 C8 1.340(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.416(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(8) . ?
N3 C14 1.369(6) . ?
N3 C11 1.381(6) . ?
C11 C10 1.415(8) . ?
C11 C12 1.442(7) . ?
C12 C13 1.340(7) . ?
C12 C33 1.484(8) . ?
C13 C14 1.455(7) . ?
C13 C43 1.488(8) . ?
C14 C15 1.422(8) . ?
N4 C19 1.386(7) . ?
N4 C16 1.395(7) . ?
C16 C15 1.358(8) . ?
C16 C17 1.448(8) . ?
C17 C18 1.341(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.428(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.402(9) . ?
N6 C41 1.152(6) . ?
C42 N7 1.149(6) . ?
C42 C40 1.452(7) . ?
C42A N7A 1.153(7) . ?
C42A C40 1.453(8) . ?
C51 N8 1.154(7) . ?
C51 C50 1.454(8) . ?
C51A N8A 1.150(6) . ?
C51A C50 1.449(7) . ?
N9 C52 1.151(6) . ?
C5 C21 1.509(9) . ?
C10 C27 1.483(8) . ?
C15 C53 1.508(9) . ?
C20 C59A 1.482(15) . ?
C20 C59 1.553(9) . ?
C21 C22 1.360(10) . ?
C21 C26 1.386(10) . ?
C22 C23 1.404(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.321(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.395(11) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.374(9) . ?
C27 C32 1.393(9) . ?
C28 C29 1.398(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.345(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(10) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C38 1.364(8) . ?
C33 C34 1.404(9) . ?
C34 C35 1.382(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.361(9) . ?
C35 H35A 0.9300 . ?
C36 C37 1.385(9) . ?
C36 C39 1.454(9) . ?
C37 C38 1.367(9) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.321(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.449(7) . ?
C43 C48 1.373(9) . ?
C43 C44 1.375(8) . ?
C44 C45 1.381(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.366(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.384(10) . ?
C46 C49 1.462(9) . ?
C47 C48 1.365(9) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.339(10) . ?
C49 H49A 0.9300 . ?
C50 C52 1.448(7) . ?
C53 C54 1.363(9) . ?
C53 C58 1.398(9) . ?
C54 C55 1.386(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.367(11) . ?
C55 H55A 0.9300 . ?
C56 C57 1.355(11) . ?
C56 H56A 0.9300 . ?
C57 C58 1.385(10) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60B 0.9300 . ?
C61A C62A 1.3900 . ?
C61A H61B 0.9300 . ?
C62A C63A 1.3900 . ?
C62A H62B 0.9300 . ?
C63A C64A 1.3900 . ?
C63A H63B 0.9300 . ?
C64A H64B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni N2 174.1(2) . . ?
N4 Ni N1 90.4(2) . . ?
N2 Ni N1 90.2(2) . . ?
N4 Ni N3 89.6(2) . . ?
N2 Ni N3 90.5(2) . . ?
N1 Ni N3 173.4(2) . . ?
O2 N5 O1 122.5(10) . . ?
O2 N5 C2 121.9(10) . . ?
O1 N5 C2 115.3(9) . . ?
C4 N1 C1 105.0(5) . . ?
C4 N1 Ni 127.3(4) . . ?
C1 N1 Ni 126.4(4) . . ?
C20 C1 N1 122.7(6) . . ?
C20 C1 C2 128.1(6) . . ?
N1 C1 C2 107.9(6) . . ?
C3 C2 C1 110.7(6) . . ?
C3 C2 N5 119.3(7) . . ?
C1 C2 N5 129.7(7) . . ?
C2 C3 C4 103.8(6) . . ?
N1 C4 C5 124.4(6) . . ?
N1 C4 C3 112.2(6) . . ?
C5 C4 C3 123.4(6) . . ?
C9 N2 C6 104.6(5) . . ?
C9 N2 Ni 127.2(4) . . ?
C6 N2 Ni 127.1(4) . . ?
N2 C6 C5 123.2(6) . . ?
N2 C6 C7 109.8(6) . . ?
C5 C6 C7 126.3(6) . . ?
C8 C7 C6 107.7(6) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 H7A 126.2 . . ?
C7 C8 C9 107.4(6) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C10 124.3(5) . . ?
N2 C9 C8 110.2(5) . . ?
C10 C9 C8 125.4(6) . . ?
C14 N3 C11 105.2(4) . . ?
C14 N3 Ni 128.1(4) . . ?
C11 N3 Ni 125.9(4) . . ?
N3 C11 C10 123.0(5) . . ?
N3 C11 C12 110.6(5) . . ?
C10 C11 C12 125.2(5) . . ?
C13 C12 C11 106.6(5) . . ?
C13 C12 C33 122.8(5) . . ?
C11 C12 C33 130.0(5) . . ?
C12 C13 C14 107.3(5) . . ?
C12 C13 C43 125.7(6) . . ?
C14 C13 C43 126.5(5) . . ?
N3 C14 C15 122.8(5) . . ?
N3 C14 C13 110.0(5) . . ?
C15 C14 C13 127.2(5) . . ?
C19 N4 C16 105.0(5) . . ?
C19 N4 Ni 127.6(4) . . ?
C16 N4 Ni 126.2(4) . . ?
C15 C16 N4 124.3(6) . . ?
C15 C16 C17 125.4(6) . . ?
N4 C16 C17 109.6(6) . . ?
C18 C17 C16 106.7(6) . . ?
C18 C17 H17A 126.6 . . ?
C16 C17 H17A 126.6 . . ?
C17 C18 C19 108.3(6) . . ?
C17 C18 H18A 125.9 . . ?
C19 C18 H18A 125.9 . . ?
N4 C19 C20 124.7(6) . . ?
N4 C19 C18 110.0(6) . . ?
C20 C19 C18 125.2(6) . . ?
N7 C42 C40 173.2(14) . . ?
N7A C42A C40 170(4) . . ?
N8 C51 C50 170(3) . . ?
N8A C51A C50 176.9(16) . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 C21 119.4(6) . . ?
C4 C5 C21 119.0(6) . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 C27 115.8(5) . . ?
C11 C10 C27 122.8(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 C53 119.5(6) . . ?
C14 C15 C53 119.1(6) . . ?
C1 C20 C19 121.9(6) . . ?
C1 C20 C59A 114.2(11) . . ?
C19 C20 C59A 118.7(11) . . ?
C1 C20 C59 123.1(6) . . ?
C19 C20 C59 114.9(6) . . ?
C22 C21 C26 118.5(8) . . ?
C22 C21 C5 120.6(7) . . ?
C26 C21 C5 121.0(8) . . ?
C21 C22 C23 120.3(9) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.4(10) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C25 C24 C23 120.9(10) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.1(10) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 120.8(9) . . ?
C21 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C32 118.7(6) . . ?
C28 C27 C10 121.8(6) . . ?
C32 C27 C10 119.0(6) . . ?
C27 C28 C29 120.4(8) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 119.1(9) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 121.7(9) . . ?
C29 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C32 119.8(9) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C27 120.0(8) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C38 C33 C34 116.1(6) . . ?
C38 C33 C12 121.1(6) . . ?
C34 C33 C12 122.4(6) . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C36 C35 C34 122.4(7) . . ?
C36 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
C35 C36 C37 116.4(7) . . ?
C35 C36 C39 118.4(7) . . ?
C37 C36 C39 125.2(7) . . ?
C38 C37 C36 121.6(7) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C33 C38 C37 122.6(7) . . ?
C33 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C40 C39 C36 131.6(7) . . ?
C40 C39 H39A 114.2 . . ?
C36 C39 H39A 114.2 . . ?
C39 C40 C41 118.3(8) . . ?
C39 C40 C42 128.4(7) . . ?
C41 C40 C42 112.9(8) . . ?
C39 C40 C42A 119(2) . . ?
C41 C40 C42A 110.7(18) . . ?
N6 C41 C40 178.4(12) . . ?
C48 C43 C44 115.7(6) . . ?
C48 C43 C13 119.5(6) . . ?
C44 C43 C13 124.7(6) . . ?
C43 C44 C45 122.8(7) . . ?
C43 C44 H44A 118.6 . . ?
C45 C44 H44A 118.6 . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 117.5(7) . . ?
C45 C46 C49 119.1(7) . . ?
C47 C46 C49 123.3(8) . . ?
C48 C47 C46 121.0(8) . . ?
C48 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C47 C48 C43 122.4(7) . . ?
C47 C48 H48A 118.8 . . ?
C43 C48 H48A 118.8 . . ?
C50 C49 C46 127.5(7) . . ?
C50 C49 H49A 116.3 . . ?
C46 C49 H49A 116.3 . . ?
C49 C50 C52 125.4(6) . . ?
C49 C50 C51A 125.6(11) . . ?
C52 C50 C51A 109.0(11) . . ?
C49 C50 C51 104.1(19) . . ?
C52 C50 C51 130.3(19) . . ?
N9 C52 C50 174.3(10) . . ?
C54 C53 C58 117.8(7) . . ?
C54 C53 C15 120.9(6) . . ?
C58 C53 C15 121.3(7) . . ?
C53 C54 C55 122.2(7) . . ?
C53 C54 H54A 118.9 . . ?
C55 C54 H54A 118.9 . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 H55A 120.7 . . ?
C54 C55 H55A 120.7 . . ?
C57 C56 C55 121.2(8) . . ?
C57 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
C56 C57 C58 120.0(8) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 120.3(8) . . ?
C57 C58 H58A 119.9 . . ?
C53 C58 H58A 119.9 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C20 115.5(6) . . ?
C64 C59 C20 124.3(6) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C59 C64 H64A 120.0 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C20 132.2(13) . . ?
C64A C59A C20 107.7(13) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60B 120.0 . . ?
C61A C60A H60B 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61B 120.0 . . ?
C60A C61A H61B 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62B 120.0 . . ?
C61A C62A H62B 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63B 120.0 . . ?
C64A C63A H63B 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64B 120.0 . . ?
C59A C64A H64B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -163.8(7) . . . . ?
Ni N1 C1 C20 28.1(10) . . . . ?
C4 N1 C1 C2 4.6(8) . . . . ?
Ni N1 C1 C2 -163.4(5) . . . . ?
C20 C1 C2 C3 161.2(8) . . . . ?
N1 C1 C2 C3 -6.4(9) . . . . ?
C20 C1 C2 N5 -24.4(14) . . . . ?
N1 C1 C2 N5 168.0(9) . . . . ?
O2 N5 C2 C3 -41.7(13) . . . . ?
O1 N5 C2 C3 131.7(9) . . . . ?
O2 N5 C2 C1 144.4(10) . . . . ?
O1 N5 C2 C1 -42.3(13) . . . . ?
C1 C2 C3 C4 5.1(9) . . . . ?
N5 C2 C3 C4 -169.9(8) . . . . ?
C1 N1 C4 C5 177.1(7) . . . . ?
Ni N1 C4 C5 -14.9(10) . . . . ?
C1 N1 C4 C3 -1.6(8) . . . . ?
Ni N1 C4 C3 166.3(5) . . . . ?
C2 C3 C4 N1 -2.2(9) . . . . ?
C2 C3 C4 C5 179.0(7) . . . . ?
C9 N2 C6 C5 164.8(6) . . . . ?
Ni N2 C6 C5 -26.7(9) . . . . ?
C9 N2 C6 C7 -5.8(7) . . . . ?
Ni N2 C6 C7 162.7(4) . . . . ?
N2 C6 C7 C8 4.5(8) . . . . ?
C5 C6 C7 C8 -165.7(7) . . . . ?
C6 C7 C8 C9 -1.2(8) . . . . ?
C6 N2 C9 C10 -173.1(6) . . . . ?
Ni N2 C9 C10 18.4(8) . . . . ?
C6 N2 C9 C8 5.1(7) . . . . ?
Ni N2 C9 C8 -163.4(4) . . . . ?
C7 C8 C9 N2 -2.5(7) . . . . ?
C7 C8 C9 C10 175.7(6) . . . . ?
C14 N3 C11 C10 -161.4(6) . . . . ?
Ni N3 C11 C10 28.8(8) . . . . ?
C14 N3 C11 C12 6.7(7) . . . . ?
Ni N3 C11 C12 -163.2(4) . . . . ?
N3 C11 C12 C13 -5.2(7) . . . . ?
C10 C11 C12 C13 162.5(6) . . . . ?
N3 C11 C12 C33 165.3(6) . . . . ?
C10 C11 C12 C33 -26.9(11) . . . . ?
C11 C12 C13 C14 1.5(7) . . . . ?
C33 C12 C13 C14 -169.8(6) . . . . ?
C11 C12 C13 C43 174.4(6) . . . . ?
C33 C12 C13 C43 3.0(10) . . . . ?
C11 N3 C14 C15 176.2(6) . . . . ?
Ni N3 C14 C15 -14.2(8) . . . . ?
C11 N3 C14 C13 -5.6(7) . . . . ?
Ni N3 C14 C13 163.9(4) . . . . ?
C12 C13 C14 N3 2.6(7) . . . . ?
C43 C13 C14 N3 -170.2(6) . . . . ?
C12 C13 C14 C15 -179.4(6) . . . . ?
C43 C13 C14 C15 7.9(10) . . . . ?
N1 Ni N4 C19 4.7(6) . . . . ?
N3 Ni N4 C19 -168.7(6) . . . . ?
N1 Ni N4 C16 -160.7(6) . . . . ?
N3 Ni N4 C16 26.0(6) . . . . ?
C19 N4 C16 C15 165.4(7) . . . . ?
Ni N4 C16 C15 -26.6(10) . . . . ?
C19 N4 C16 C17 -5.6(8) . . . . ?
Ni N4 C16 C17 162.4(5) . . . . ?
C15 C16 C17 C18 -165.9(8) . . . . ?
N4 C16 C17 C18 5.0(10) . . . . ?
C16 C17 C18 C19 -2.3(10) . . . . ?
C16 N4 C19 C20 -179.5(8) . . . . ?
Ni N4 C19 C20 12.7(11) . . . . ?
C16 N4 C19 C18 4.2(9) . . . . ?
Ni N4 C19 C18 -163.6(6) . . . . ?
C17 C18 C19 N4 -1.2(10) . . . . ?
C17 C18 C19 C20 -177.4(8) . . . . ?
N2 C6 C5 C4 3.2(10) . . . . ?
C7 C6 C5 C4 172.2(7) . . . . ?
N2 C6 C5 C21 -171.1(6) . . . . ?
C7 C6 C5 C21 -2.1(11) . . . . ?
N1 C4 C5 C6 17.8(11) . . . . ?
C3 C4 C5 C6 -163.6(7) . . . . ?
N1 C4 C5 C21 -167.9(7) . . . . ?
C3 C4 C5 C21 10.8(11) . . . . ?
N2 C9 C10 C11 -21.1(9) . . . . ?
C8 C9 C10 C11 161.0(6) . . . . ?
N2 C9 C10 C27 165.7(5) . . . . ?
C8 C9 C10 C27 -12.2(9) . . . . ?
N3 C11 C10 C9 -3.0(9) . . . . ?
C12 C11 C10 C9 -169.3(6) . . . . ?
N3 C11 C10 C27 169.7(6) . . . . ?
C12 C11 C10 C27 3.4(10) . . . . ?
N4 C16 C15 C14 -0.9(11) . . . . ?
C17 C16 C15 C14 168.7(7) . . . . ?
N4 C16 C15 C53 -179.0(7) . . . . ?
C17 C16 C15 C53 -9.4(11) . . . . ?
N3 C14 C15 C16 21.5(10) . . . . ?
C13 C14 C15 C16 -156.4(7) . . . . ?
N3 C14 C15 C53 -160.4(6) . . . . ?
C13 C14 C15 C53 21.7(10) . . . . ?
N1 C1 C20 C19 -5.8(11) . . . . ?
C2 C1 C20 C19 -171.8(8) . . . . ?
N1 C1 C20 C59A 148.4(12) . . . . ?
C2 C1 C20 C59A -17.5(15) . . . . ?
N1 C1 C20 C59 175.7(7) . . . . ?
C2 C1 C20 C59 9.8(13) . . . . ?
N4 C19 C20 C1 -14.9(12) . . . . ?
C18 C19 C20 C1 160.8(8) . . . . ?
N4 C19 C20 C59A -168.0(12) . . . . ?
C18 C19 C20 C59A 7.7(16) . . . . ?
N4 C19 C20 C59 163.7(7) . . . . ?
C18 C19 C20 C59 -20.6(12) . . . . ?
C6 C5 C21 C22 -120.3(8) . . . . ?
C4 C5 C21 C22 65.3(10) . . . . ?
C6 C5 C21 C26 59.0(10) . . . . ?
C4 C5 C21 C26 -115.4(8) . . . . ?
C26 C21 C22 C23 -0.9(12) . . . . ?
C5 C21 C22 C23 178.4(7) . . . . ?
C21 C22 C23 C24 0.0(13) . . . . ?
C22 C23 C24 C25 2.2(16) . . . . ?
C23 C24 C25 C26 -3.4(16) . . . . ?
C22 C21 C26 C25 -0.3(12) . . . . ?
C5 C21 C26 C25 -179.6(8) . . . . ?
C24 C25 C26 C21 2.5(15) . . . . ?
C9 C10 C27 C28 86.0(8) . . . . ?
C11 C10 C27 C28 -87.0(9) . . . . ?
C9 C10 C27 C32 -86.1(8) . . . . ?
C11 C10 C27 C32 100.9(7) . . . . ?
C32 C27 C28 C29 0.2(12) . . . . ?
C10 C27 C28 C29 -171.9(7) . . . . ?
C27 C28 C29 C30 -0.5(14) . . . . ?
C28 C29 C30 C31 -2.0(15) . . . . ?
C29 C30 C31 C32 4.6(15) . . . . ?
C30 C31 C32 C27 -4.8(13) . . . . ?
C28 C27 C32 C31 2.4(11) . . . . ?
C10 C27 C32 C31 174.8(7) . . . . ?
C13 C12 C33 C38 97.8(8) . . . . ?
C11 C12 C33 C38 -71.4(9) . . . . ?
C13 C12 C33 C34 -74.6(9) . . . . ?
C11 C12 C33 C34 116.2(8) . . . . ?
C38 C33 C34 C35 -2.5(10) . . . . ?
C12 C33 C34 C35 170.3(6) . . . . ?
C33 C34 C35 C36 -1.0(12) . . . . ?
C34 C35 C36 C37 4.5(11) . . . . ?
C34 C35 C36 C39 -173.7(7) . . . . ?
C35 C36 C37 C38 -4.6(11) . . . . ?
C39 C36 C37 C38 173.5(7) . . . . ?
C34 C33 C38 C37 2.4(10) . . . . ?
C12 C33 C38 C37 -170.5(6) . . . . ?
C36 C37 C38 C33 1.2(11) . . . . ?
C35 C36 C39 C40 176.2(8) . . . . ?
C37 C36 C39 C40 -1.9(13) . . . . ?
C36 C39 C40 C41 -177.8(8) . . . . ?
C36 C39 C40 C42 -5.9(16) . . . . ?
C36 C39 C40 C42A 43(2) . . . . ?
C12 C13 C43 C48 -106.0(8) . . . . ?
C14 C13 C43 C48 65.5(9) . . . . ?
C12 C13 C43 C44 72.2(10) . . . . ?
C14 C13 C43 C44 -116.3(8) . . . . ?
C48 C43 C44 C45 -3.8(11) . . . . ?
C13 C43 C44 C45 178.0(7) . . . . ?
C43 C44 C45 C46 -0.3(12) . . . . ?
C44 C45 C46 C47 3.5(12) . . . . ?
C44 C45 C46 C49 -173.9(7) . . . . ?
C45 C46 C47 C48 -2.5(12) . . . . ?
C49 C46 C47 C48 174.8(8) . . . . ?
C46 C47 C48 C43 -1.8(13) . . . . ?
C44 C43 C48 C47 4.8(11) . . . . ?
C13 C43 C48 C47 -176.8(7) . . . . ?
C45 C46 C49 C50 143.2(9) . . . . ?
C47 C46 C49 C50 -34.0(13) . . . . ?
C46 C49 C50 C52 3.0(14) . . . . ?
C46 C49 C50 C51A -178.2(11) . . . . ?
C46 C49 C50 C51 -173(2) . . . . ?
N8 C51 C50 C49 -170(28) . . . . ?
N8 C51 C50 C52 15(30) . . . . ?
C16 C15 C53 C54 -121.3(8) . . . . ?
C14 C15 C53 C54 60.6(9) . . . . ?
C16 C15 C53 C58 61.6(10) . . . . ?
C14 C15 C53 C58 -116.6(8) . . . . ?
C58 C53 C54 C55 0.6(11) . . . . ?
C15 C53 C54 C55 -176.6(7) . . . . ?
C53 C54 C55 C56 -1.4(12) . . . . ?
C54 C55 C56 C57 1.2(13) . . . . ?
C55 C56 C57 C58 -0.3(14) . . . . ?
C56 C57 C58 C53 -0.5(13) . . . . ?
C54 C53 C58 C57 0.3(11) . . . . ?
C15 C53 C58 C57 177.6(7) . . . . ?
C1 C20 C59 C60 -68.7(9) . . . . ?
C19 C20 C59 C60 112.7(7) . . . . ?
C1 C20 C59 C64 116.1(8) . . . . ?
C19 C20 C59 C64 -62.4(9) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C20 C59 C60 C61 -175.3(7) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C20 C59 C64 C63 174.9(8) . . . . ?
C1 C20 C59A C60A -43(2) . . . . ?
C19 C20 C59A C60A 112.0(16) . . . . ?
C1 C20 C59A C64A 133.1(10) . . . . ?
C19 C20 C59A C64A -71.8(14) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C20 C59A C60A C61A 176(2) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C20 C59A C64A C63A -176.7(18) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1n16lh
_database_code_depnum_ccdc_archive 'CCDC 1520506'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)
;
_chemical_name_common            
;
 2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrin nickel(II) complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C232 H140 N20 Ni4 O16, C1 H1 Cl3'
_chemical_formula_sum            'C233 H141 Cl3 N20 Ni4 O16'
_chemical_formula_weight         3817.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.236(3)
_cell_length_b                   16.471(3)
_cell_length_c                   24.435(5)
_cell_angle_alpha                90.79(3)
_cell_angle_beta                 103.49(3)
_cell_angle_gamma                96.01(3)
_cell_volume                     5147.6(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      25.25

_exptl_crystal_description       Square
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73930
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         25.253
_diffrn_reflns_theta_full        25.253
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             18457
_reflns_number_gt                8326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Shelxt (Shedlrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18457
_refine_ls_number_parameters     1241
_refine_ls_number_restraints     1476
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.30132(5) 0.69045(4) 0.27714(3) 0.0540(2) Uani 1 1 d . U . . .
O1A O 0.0723(6) 0.3335(4) 0.2934(4) 0.171(3) Uani 1 1 d . U . . .
O2A O 0.2243(5) 0.3365(3) 0.2748(3) 0.122(2) Uani 1 1 d . U . . .
O3A O 1.0010(5) 1.0631(5) 0.4235(3) 0.174(3) Uani 1 1 d . U . . .
O4A O 0.7170(7) 1.1746(5) 0.1139(3) 0.176(3) Uani 1 1 d . U . . .
N1A N 0.2103(3) 0.5905(3) 0.27467(18) 0.0567(11) Uani 1 1 d . U . . .
N2A N 0.3895(3) 0.6586(2) 0.34485(17) 0.0527(11) Uani 1 1 d . U . . .
N3A N 0.3989(3) 0.7857(2) 0.27652(17) 0.0525(11) Uani 1 1 d . U . . .
N4A N 0.2090(3) 0.7255(3) 0.21207(18) 0.0590(12) Uani 1 1 d . U . . .
N5A N 0.1501(6) 0.3695(4) 0.2834(3) 0.109(2) Uani 1 1 d . U . . .
C1A C 0.1105(4) 0.5732(3) 0.2402(2) 0.0607(15) Uani 1 1 d . U . . .
C2A C 0.0752(5) 0.4891(4) 0.2448(3) 0.0772(18) Uani 1 1 d . U . . .
H2AA H 0.0101 0.4623 0.2273 0.093 Uiso 1 1 calc R U . . .
C3A C 0.1541(5) 0.4560(4) 0.2793(3) 0.0740(17) Uani 1 1 d . U . . .
C4A C 0.2358(4) 0.5187(3) 0.3006(2) 0.0598(15) Uani 1 1 d . U . . .
C5A C 0.3216(4) 0.5140(3) 0.3456(2) 0.0618(15) Uani 1 1 d . U . . .
C6A C 0.3889(4) 0.5832(3) 0.3683(2) 0.0573(14) Uani 1 1 d . U . . .
C7A C 0.4608(5) 0.5875(3) 0.4224(2) 0.0677(17) Uani 1 1 d . U . . .
H7AA H 0.4753 0.5444 0.4462 0.081 Uiso 1 1 calc R U . . .
C8A C 0.5023(5) 0.6640(3) 0.4321(2) 0.0663(17) Uani 1 1 d . U . . .
H8AA H 0.5501 0.6851 0.4646 0.080 Uiso 1 1 calc R U . . .
C9A C 0.4610(4) 0.7091(3) 0.3835(2) 0.0523(13) Uani 1 1 d . U . . .
C10A C 0.5006(4) 0.7870(3) 0.3747(2) 0.0530(13) Uani 1 1 d . U . . .
C11A C 0.4800(4) 0.8194(3) 0.3206(2) 0.0497(13) Uani 1 1 d . U . . .
C12A C 0.5429(4) 0.8846(3) 0.3012(2) 0.0519(13) Uani 1 1 d . U . . .
C13A C 0.5030(4) 0.8877(3) 0.2441(2) 0.0562(13) Uani 1 1 d . U . . .
C14A C 0.4090(4) 0.8299(3) 0.2296(2) 0.0555(13) Uani 1 1 d . U . . .
C15A C 0.3290(4) 0.8304(3) 0.1816(2) 0.0591(14) Uani 1 1 d . U . . .
C16A C 0.2320(5) 0.7864(4) 0.1778(2) 0.0640(15) Uani 1 1 d . U . . .
C17A C 0.1372(5) 0.8006(4) 0.1364(3) 0.0810(19) Uani 1 1 d . U . . .
H17A H 0.1318 0.8383 0.1082 0.097 Uiso 1 1 calc R U . . .
C18A C 0.0593(5) 0.7490(4) 0.1469(3) 0.084(2) Uani 1 1 d . U . . .
H18A H -0.0110 0.7467 0.1286 0.101 Uiso 1 1 calc R U . . .
C19A C 0.1034(5) 0.6983(4) 0.1911(3) 0.0690(16) Uani 1 1 d . U . . .
C20A C 0.0562(4) 0.6261(4) 0.2048(3) 0.0676(15) Uani 1 1 d . U . . .
C21A C 0.330(3) 0.4412(18) 0.3743(17) 0.0659(19) Uani 0.32(3) 1 d G U P A 1
C22A C 0.249(2) 0.4128(16) 0.3994(14) 0.075(3) Uani 0.32(3) 1 d G U P A 1
H22A H 0.1930 0.4428 0.3977 0.090 Uiso 0.32(3) 1 calc R U P A 1
C23A C 0.253(2) 0.3396(16) 0.4271(11) 0.085(3) Uani 0.32(3) 1 d G U P A 1
H23A H 0.1996 0.3206 0.4439 0.102 Uiso 0.32(3) 1 calc R U P A 1
C24A C 0.337(2) 0.2948(13) 0.4296(11) 0.082(3) Uani 0.32(3) 1 d G U P A 1
H24A H 0.3402 0.2458 0.4481 0.099 Uiso 0.32(3) 1 calc R U P A 1
C25A C 0.418(2) 0.3232(17) 0.4044(15) 0.088(3) Uani 0.32(3) 1 d G U P A 1
H25A H 0.4740 0.2932 0.4061 0.105 Uiso 0.32(3) 1 calc R U P A 1
C26A C 0.414(3) 0.396(2) 0.3767(17) 0.080(2) Uani 0.32(3) 1 d G U P A 1
H26A H 0.4674 0.4154 0.3599 0.096 Uiso 0.32(3) 1 calc R U P A 1
C21C C 0.3417(13) 0.4336(8) 0.3753(7) 0.0659(19) Uani 0.68(3) 1 d G U P A 2
C22C C 0.2749(11) 0.3959(8) 0.4059(6) 0.075(3) Uani 0.68(3) 1 d G U P A 2
H22B H 0.2163 0.4200 0.4097 0.090 Uiso 0.68(3) 1 calc R U P A 2
C23C C 0.2957(13) 0.3221(7) 0.4307(4) 0.085(3) Uani 0.68(3) 1 d G U P A 2
H23B H 0.2510 0.2968 0.4511 0.102 Uiso 0.68(3) 1 calc R U P A 2
C24C C 0.3832(13) 0.2861(6) 0.4249(5) 0.082(3) Uani 0.68(3) 1 d G U P A 2
H24B H 0.3971 0.2367 0.4415 0.099 Uiso 0.68(3) 1 calc R U P A 2
C25C C 0.4500(12) 0.3238(8) 0.3943(6) 0.088(3) Uani 0.68(3) 1 d G U P A 2
H25B H 0.5086 0.2997 0.3905 0.105 Uiso 0.68(3) 1 calc R U P A 2
C26C C 0.4292(13) 0.3976(9) 0.3695(8) 0.080(2) Uani 0.68(3) 1 d G U P A 2
H26B H 0.4739 0.4228 0.3491 0.096 Uiso 0.68(3) 1 calc R U P A 2
C27A C 0.5737(4) 0.8353(3) 0.4239(2) 0.0556(14) Uani 1 1 d . U . . .
C28A C 0.6787(4) 0.8267(3) 0.4387(2) 0.0643(15) Uani 1 1 d . U . . .
H28A H 0.7067 0.7920 0.4173 0.077 Uiso 1 1 calc R U . . .
C29A C 0.7426(5) 0.8690(4) 0.4849(3) 0.0744(17) Uani 1 1 d . U . . .
H29A H 0.8140 0.8643 0.4939 0.089 Uiso 1 1 calc R U . . .
C30A C 0.7011(6) 0.9183(4) 0.5179(3) 0.0794(18) Uani 1 1 d . U . . .
H30A H 0.7447 0.9479 0.5487 0.095 Uiso 1 1 calc R U . . .
C31A C 0.5956(6) 0.9238(4) 0.5055(3) 0.0804(18) Uani 1 1 d . U . . .
H31A H 0.5674 0.9550 0.5289 0.096 Uiso 1 1 calc R U . . .
C32A C 0.5305(5) 0.8829(3) 0.4578(2) 0.0666(16) Uani 1 1 d . U . . .
H32A H 0.4592 0.8874 0.4488 0.080 Uiso 1 1 calc R U . . .
C33A C 0.6378(5) 0.9332(3) 0.3326(2) 0.0575(14) Uani 1 1 d . U . . .
C34A C 0.7362(5) 0.9162(4) 0.3246(2) 0.0706(16) Uani 1 1 d . U . . .
H34A H 0.7405 0.8740 0.2999 0.085 Uiso 1 1 calc R U . . .
C35A C 0.8257(5) 0.9629(4) 0.3538(3) 0.0801(18) Uani 1 1 d . U . . .
H35A H 0.8904 0.9504 0.3495 0.096 Uiso 1 1 calc R U . . .
C36A C 0.8215(6) 1.0268(4) 0.3888(3) 0.0837(19) Uani 1 1 d . U . . .
C37A C 0.7254(5) 1.0474(4) 0.3938(3) 0.0781(18) Uani 1 1 d . U . . .
H37A H 0.7224 1.0929 0.4161 0.094 Uiso 1 1 calc R U . . .
C38A C 0.6347(5) 1.0019(3) 0.3666(2) 0.0670(16) Uani 1 1 d . U . . .
H38A H 0.5707 1.0165 0.3706 0.080 Uiso 1 1 calc R U . . .
C39A C 0.9137(7) 1.0748(7) 0.4214(4) 0.142(4) Uani 1 1 d . U . . .
H39A H 0.9035 1.1190 0.4429 0.170 Uiso 1 1 calc R U . . .
C40A C 0.5516(4) 0.9424(4) 0.2083(2) 0.0605(14) Uani 1 1 d . U . . .
C41A C 0.5689(5) 1.0263(4) 0.2205(3) 0.0712(16) Uani 1 1 d . U . . .
H41A H 0.5464 1.0476 0.2504 0.085 Uiso 1 1 calc R U . . .
C42A C 0.6194(6) 1.0788(4) 0.1886(3) 0.0851(19) Uani 1 1 d . U . . .
H42A H 0.6301 1.1347 0.1973 0.102 Uiso 1 1 calc R U . . .
C43A C 0.6530(5) 1.0484(5) 0.1449(3) 0.0828(18) Uani 1 1 d . U . . .
C44A C 0.6375(6) 0.9655(5) 0.1324(3) 0.089(2) Uani 1 1 d . U . . .
H44A H 0.6605 0.9448 0.1025 0.107 Uiso 1 1 calc R U . . .
C45A C 0.5886(5) 0.9135(4) 0.1637(3) 0.0743(17) Uani 1 1 d . U . . .
H45A H 0.5799 0.8577 0.1550 0.089 Uiso 1 1 calc R U . . .
C46A C 0.7098(7) 1.1036(6) 0.1104(4) 0.119(3) Uani 1 1 d . U . . .
H46A H 0.7409 1.0795 0.0849 0.143 Uiso 1 1 calc R U . . .
C47A C 0.3397(5) 0.8843(4) 0.1337(2) 0.0728(17) Uani 1 1 d . U . . .
C48A C 0.3321(5) 0.9667(4) 0.1369(3) 0.084(2) Uani 1 1 d . U . . .
H48A H 0.3196 0.9901 0.1692 0.100 Uiso 1 1 calc R U . . .
C49A C 0.3430(6) 1.0148(5) 0.0924(3) 0.107(2) Uani 1 1 d . U . . .
H49A H 0.3374 1.0705 0.0947 0.128 Uiso 1 1 calc R U . . .
C50A C 0.3619(7) 0.9808(5) 0.0449(3) 0.116(3) Uani 1 1 d . U . . .
H50A H 0.3695 1.0135 0.0151 0.139 Uiso 1 1 calc R U . . .
C51A C 0.3696(8) 0.9003(6) 0.0412(3) 0.130(3) Uani 1 1 d . U . . .
H51A H 0.3823 0.8778 0.0087 0.156 Uiso 1 1 calc R U . . .
C52A C 0.3591(7) 0.8511(5) 0.0846(3) 0.104(2) Uani 1 1 d . U . . .
H52A H 0.3648 0.7955 0.0815 0.125 Uiso 1 1 calc R U . . .
C53A C -0.0484(13) 0.595(2) 0.1680(9) 0.079(3) Uani 0.464(19) 1 d G U P B 1
C54A C -0.0636(14) 0.582(2) 0.1102(9) 0.090(3) Uani 0.464(19) 1 d G U P B 1
H54A H -0.0094 0.5971 0.0928 0.108 Uiso 0.464(19) 1 calc R U P B 1
C55A C -0.1599(15) 0.5471(16) 0.0784(8) 0.106(4) Uani 0.464(19) 1 d G U P B 1
H55A H -0.1700 0.5385 0.0397 0.127 Uiso 0.464(19) 1 calc R U P B 1
C56A C -0.2409(11) 0.5247(14) 0.1044(9) 0.094(4) Uani 0.464(19) 1 d G U P B 1
H56A H -0.3052 0.5012 0.0831 0.113 Uiso 0.464(19) 1 calc R U P B 1
C57A C -0.2257(12) 0.5375(14) 0.1623(9) 0.096(4) Uani 0.464(19) 1 d G U P B 1
H57A H -0.2799 0.5226 0.1797 0.115 Uiso 0.464(19) 1 calc R U P B 1
C58A C -0.1294(15) 0.5726(18) 0.1941(7) 0.085(3) Uani 0.464(19) 1 d G U P B 1
H58A H -0.1192 0.5812 0.2327 0.102 Uiso 0.464(19) 1 calc R U P B 1
C53C C -0.0569(11) 0.5959(18) 0.1790(8) 0.079(3) Uani 0.536(19) 1 d G U P B 2
C54C C -0.0914(12) 0.5818(16) 0.1211(8) 0.090(3) Uani 0.536(19) 1 d G U P B 2
H54B H -0.0476 0.5981 0.0976 0.108 Uiso 0.536(19) 1 calc R U P B 2
C55C C -0.1913(12) 0.5432(13) 0.0983(7) 0.106(4) Uani 0.536(19) 1 d G U P B 2
H55B H -0.2144 0.5338 0.0596 0.127 Uiso 0.536(19) 1 calc R U P B 2
C56C C -0.2567(9) 0.5189(11) 0.1334(8) 0.094(4) Uani 0.536(19) 1 d G U P B 2
H56B H -0.3236 0.4931 0.1182 0.113 Uiso 0.536(19) 1 calc R U P B 2
C57C C -0.2223(11) 0.5330(12) 0.1914(8) 0.096(4) Uani 0.536(19) 1 d G U P B 2
H57B H -0.2661 0.5167 0.2149 0.115 Uiso 0.536(19) 1 calc R U P B 2
C58C C -0.1224(12) 0.5715(16) 0.2141(7) 0.085(3) Uani 0.536(19) 1 d G U P B 2
H58B H -0.0993 0.5810 0.2529 0.102 Uiso 0.536(19) 1 calc R U P B 2
Ni2 Ni 1.23785(5) 0.23971(4) 0.82002(3) 0.0548(2) Uani 1 1 d . U . . .
O1B O 1.5380(5) 0.4205(4) 1.0430(2) 0.144(2) Uani 1 1 d . U . . .
O2B O 1.3720(5) 0.4234(3) 1.0317(2) 0.1235(19) Uani 1 1 d . U . . .
O3B O 0.5442(5) -0.1345(4) 0.6949(3) 0.146(2) Uani 1 1 d . U . . .
O4B O 0.6302(5) 0.2056(4) 0.4524(2) 0.142(2) Uani 1 1 d . U . . .
N1B N 1.3488(3) 0.2944(2) 0.87897(18) 0.0563(11) Uani 1 1 d . U . . .
N2B N 1.1890(3) 0.1764(2) 0.87487(18) 0.0555(11) Uani 1 1 d . U . . .
N3B N 1.1227(3) 0.1900(3) 0.76212(18) 0.0552(11) Uani 1 1 d . U . . .
N4B N 1.2916(4) 0.2985(3) 0.76433(18) 0.0593(12) Uani 1 1 d . U . . .
N5B N 1.4479(6) 0.4035(4) 1.0145(3) 0.1009(19) Uani 1 1 d . U . . .
C1B C 1.4324(4) 0.3465(3) 0.8714(2) 0.0567(13) Uani 1 1 d . U . . .
C2B C 1.4833(5) 0.3881(4) 0.9237(3) 0.0704(16) Uani 1 1 d . U . . .
H2BA H 1.5424 0.4261 0.9301 0.084 Uiso 1 1 calc R U . . .
C3B C 1.4302(5) 0.3624(3) 0.9619(2) 0.0638(15) Uani 1 1 d . U . . .
C4B C 1.3481(4) 0.3008(3) 0.9361(2) 0.0587(14) Uani 1 1 d . U . . .
C5B C 1.2910(5) 0.2482(3) 0.9633(2) 0.0624(15) Uani 1 1 d . U . . .
C6B C 1.2186(4) 0.1867(3) 0.9333(2) 0.0597(14) Uani 1 1 d . U . . .
C7B C 1.1733(5) 0.1185(4) 0.9593(3) 0.0736(17) Uani 1 1 d . U . . .
H7BA H 1.1795 0.1121 0.9976 0.088 Uiso 1 1 calc R U . . .
C8B C 1.1201(5) 0.0658(4) 0.9170(2) 0.0708(17) Uani 1 1 d . U . . .
H8BA H 1.0853 0.0149 0.9208 0.085 Uiso 1 1 calc R U . . .
C9B C 1.1273(4) 0.1028(3) 0.8653(2) 0.0583(14) Uani 1 1 d . U . . .
C10B C 1.0690(4) 0.0713(3) 0.8127(2) 0.0603(15) Uani 1 1 d . U . . .
C11B C 1.0583(4) 0.1191(3) 0.7651(2) 0.0566(14) Uani 1 1 d . U . . .
C12B C 0.9719(4) 0.1097(3) 0.7167(2) 0.0556(14) Uani 1 1 d . U . . .
C13B C 0.9819(4) 0.1759(3) 0.6840(2) 0.0574(14) Uani 1 1 d . U . . .
C14B C 1.0812(4) 0.2229(3) 0.7101(2) 0.0571(14) Uani 1 1 d . U . . .
C15B C 1.1366(5) 0.2775(3) 0.6841(2) 0.0623(14) Uani 1 1 d . U . . .
C16B C 1.2424(5) 0.3054(3) 0.7082(2) 0.0623(14) Uani 1 1 d . U . . .
C17B C 1.3136(5) 0.3450(4) 0.6790(3) 0.0714(17) Uani 1 1 d . U . . .
H17B H 1.2981 0.3569 0.6411 0.086 Uiso 1 1 calc R U . . .
C18B C 1.4062(5) 0.3622(4) 0.7151(3) 0.0696(16) Uani 1 1 d . U . . .
H18B H 1.4679 0.3856 0.7071 0.084 Uiso 1 1 calc R U . . .
C19B C 1.3906(4) 0.3370(3) 0.7691(2) 0.0590(14) Uani 1 1 d . U . . .
C20B C 1.4606(4) 0.3602(3) 0.8212(2) 0.0591(14) Uani 1 1 d . U . . .
C21B C 1.3216(12) 0.2486(15) 1.0261(3) 0.074(2) Uani 0.576(15) 1 d G U P C 1
C22B C 1.4242(12) 0.2368(13) 1.0515(4) 0.079(3) Uani 0.576(15) 1 d G U P C 1
H22C H 1.4706 0.2273 1.0294 0.095 Uiso 0.576(15) 1 calc R U P C 1
C23B C 1.4575(10) 0.2394(10) 1.1099(5) 0.092(3) Uani 0.576(15) 1 d G U P C 1
H23C H 1.5262 0.2315 1.1268 0.111 Uiso 0.576(15) 1 calc R U P C 1
C24B C 1.3882(12) 0.2537(9) 1.1429(3) 0.094(4) Uani 0.576(15) 1 d G U P C 1
H24C H 1.4105 0.2554 1.1819 0.113 Uiso 0.576(15) 1 calc R U P C 1
C25B C 1.2856(11) 0.2654(9) 1.1175(5) 0.099(4) Uani 0.576(15) 1 d G U P C 1
H25C H 1.2393 0.2750 1.1396 0.119 Uiso 0.576(15) 1 calc R U P C 1
C26B C 1.2523(11) 0.2629(12) 1.0591(5) 0.086(3) Uani 0.576(15) 1 d G U P C 1
H26C H 1.1836 0.2707 1.0421 0.103 Uiso 0.576(15) 1 calc R U P C 1
C21D C 1.3054(17) 0.253(2) 1.0248(5) 0.074(2) Uani 0.424(15) 1 d G U P C 2
C22D C 1.3965(15) 0.2338(18) 1.0609(7) 0.079(3) Uani 0.424(15) 1 d G U P C 2
H22D H 1.4512 0.2190 1.0463 0.095 Uiso 0.424(15) 1 calc R U P C 2
C23D C 1.4059(14) 0.2362(13) 1.1187(6) 0.092(3) Uani 0.424(15) 1 d G U P C 2
H23D H 1.4669 0.2230 1.1429 0.111 Uiso 0.424(15) 1 calc R U P C 2
C24D C 1.3241(16) 0.2583(12) 1.1405(5) 0.094(4) Uani 0.424(15) 1 d G U P C 2
H24D H 1.3304 0.2599 1.1792 0.113 Uiso 0.424(15) 1 calc R U P C 2
C25D C 1.2330(14) 0.2780(13) 1.1044(7) 0.099(4) Uani 0.424(15) 1 d G U P C 2
H25D H 1.1783 0.2928 1.1190 0.119 Uiso 0.424(15) 1 calc R U P C 2
C26D C 1.2236(15) 0.2756(18) 1.0465(6) 0.086(3) Uani 0.424(15) 1 d G U P C 2
H26D H 1.1626 0.2888 1.0224 0.103 Uiso 0.424(15) 1 calc R U P C 2
C27B C 1.0166(5) -0.0139(4) 0.8097(2) 0.0675(15) Uani 1 1 d . U . . .
C28B C 0.9281(5) -0.0319(4) 0.8288(3) 0.0762(17) Uani 1 1 d . U . . .
H28B H 0.8973 0.0098 0.8424 0.091 Uiso 1 1 calc R U . . .
C29B C 0.8840(7) -0.1115(5) 0.8280(3) 0.106(2) Uani 1 1 d . U . . .
H29B H 0.8232 -0.1237 0.8406 0.127 Uiso 1 1 calc R U . . .
C30B C 0.9313(7) -0.1734(5) 0.8083(3) 0.108(2) Uani 1 1 d . U . . .
H30B H 0.9013 -0.2272 0.8072 0.130 Uiso 1 1 calc R U . . .
C31B C 1.0207(7) -0.1561(4) 0.7906(3) 0.103(2) Uani 1 1 d . U . . .
H31B H 1.0525 -0.1982 0.7782 0.124 Uiso 1 1 calc R U . . .
C32B C 1.0650(5) -0.0754(4) 0.7912(3) 0.0801(18) Uani 1 1 d . U . . .
H32B H 1.1263 -0.0632 0.7791 0.096 Uiso 1 1 calc R U . . .
C33B C 0.8800(4) 0.0445(3) 0.7053(2) 0.0586(14) Uani 1 1 d . U . . .
C34B C 0.7847(5) 0.0637(4) 0.7132(2) 0.0677(16) Uani 1 1 d . U . . .
H34B H 0.7771 0.1168 0.7237 0.081 Uiso 1 1 calc R U . . .
C35B C 0.7015(5) 0.0037(4) 0.7055(3) 0.0738(17) Uani 1 1 d . U . . .
H35B H 0.6374 0.0165 0.7104 0.089 Uiso 1 1 calc R U . . .
C36B C 0.7128(5) -0.0745(4) 0.6906(2) 0.0705(16) Uani 1 1 d . U . . .
C37B C 0.8057(5) -0.0920(4) 0.6793(2) 0.0720(17) Uani 1 1 d . U . . .
H37B H 0.8117 -0.1444 0.6668 0.086 Uiso 1 1 calc R U . . .
C38B C 0.8887(5) -0.0337(3) 0.6862(2) 0.0624(15) Uani 1 1 d . U . . .
H38B H 0.9508 -0.0460 0.6782 0.075 Uiso 1 1 calc R U . . .
C39B C 0.6286(6) -0.1415(5) 0.6871(3) 0.104(3) Uani 1 1 d . U . . .
H39B H 0.6423 -0.1937 0.6781 0.125 Uiso 1 1 calc R U . . .
C40B C 0.9015(4) 0.1957(4) 0.6344(2) 0.0632(15) Uani 1 1 d . U . . .
C41B C 0.8585(4) 0.1365(3) 0.5913(2) 0.0646(16) Uani 1 1 d . U . . .
H41B H 0.8819 0.0850 0.5934 0.077 Uiso 1 1 calc R U . . .
C42B C 0.7829(5) 0.1537(4) 0.5463(3) 0.0737(17) Uani 1 1 d . U . . .
H42B H 0.7529 0.1137 0.5183 0.088 Uiso 1 1 calc R U . . .
C43B C 0.7502(5) 0.2331(4) 0.5423(3) 0.0743(17) Uani 1 1 d . U . . .
C44B C 0.7897(5) 0.2894(4) 0.5844(3) 0.084(2) Uani 1 1 d . U . . .
H44B H 0.7659 0.3407 0.5822 0.100 Uiso 1 1 calc R U . . .
C45B C 0.8651(5) 0.2719(4) 0.6309(2) 0.0726(17) Uani 1 1 d . U . . .
H45B H 0.8916 0.3112 0.6598 0.087 Uiso 1 1 calc R U . . .
C46B C 0.6707(7) 0.2530(6) 0.4924(3) 0.116(3) Uani 1 1 d . U . . .
H46B H 0.6499 0.3053 0.4913 0.139 Uiso 1 1 calc R U . . .
C47B C 1.0993(13) 0.3040(6) 0.6239(4) 0.072(2) Uani 0.73(3) 1 d G U P D 1
C48B C 1.0777(14) 0.2467(6) 0.5793(5) 0.076(2) Uani 0.73(3) 1 d G U P D 1
H48B H 1.0850 0.1920 0.5862 0.091 Uiso 0.73(3) 1 calc R U P D 1
C49B C 1.0451(13) 0.2711(8) 0.5244(4) 0.096(3) Uani 0.73(3) 1 d G U P D 1
H49B H 1.0307 0.2328 0.4945 0.115 Uiso 0.73(3) 1 calc R U P D 1
C50B C 1.0341(13) 0.3529(8) 0.5140(4) 0.118(4) Uani 0.73(3) 1 d G U P D 1
H50B H 1.0123 0.3693 0.4773 0.141 Uiso 0.73(3) 1 calc R U P D 1
C51B C 1.0557(13) 0.4102(6) 0.5587(6) 0.119(5) Uani 0.73(3) 1 d G U P D 1
H51B H 1.0484 0.4649 0.5518 0.142 Uiso 0.73(3) 1 calc R U P D 1
C52B C 1.0883(12) 0.3858(6) 0.6136(5) 0.092(4) Uani 0.73(3) 1 d G U P D 1
H52B H 1.1027 0.4241 0.6435 0.111 Uiso 0.73(3) 1 calc R U P D 1
C47D C 1.088(4) 0.3078(19) 0.6291(11) 0.072(2) Uani 0.27(3) 1 d G U P D 2
C48D C 1.081(4) 0.266(2) 0.5785(14) 0.076(2) Uani 0.27(3) 1 d G U P D 2
H48C H 1.1025 0.2135 0.5787 0.091 Uiso 0.27(3) 1 calc R U P D 2
C49D C 1.044(4) 0.301(3) 0.5276(11) 0.096(3) Uani 0.27(3) 1 d G U P D 2
H49C H 1.0397 0.2732 0.4938 0.115 Uiso 0.27(3) 1 calc R U P D 2
C50D C 1.012(3) 0.379(2) 0.5274(11) 0.118(4) Uani 0.27(3) 1 d G U P D 2
H50C H 0.9871 0.4033 0.4933 0.141 Uiso 0.27(3) 1 calc R U P D 2
C51D C 1.018(3) 0.4215(16) 0.5779(14) 0.119(5) Uani 0.27(3) 1 d G U P D 2
H51C H 0.9974 0.4736 0.5777 0.142 Uiso 0.27(3) 1 calc R U P D 2
C52D C 1.056(3) 0.3857(19) 0.6288(11) 0.092(4) Uani 0.27(3) 1 d G U P D 2
H52C H 1.0602 0.4139 0.6626 0.111 Uiso 0.27(3) 1 calc R U P D 2
C53B C 1.5605(5) 0.4119(4) 0.8234(3) 0.0679(15) Uani 1 1 d . U . . .
C54B C 1.5633(6) 0.4870(4) 0.7986(3) 0.087(2) Uani 1 1 d . U . . .
H54C H 1.5023 0.5032 0.7762 0.105 Uiso 1 1 calc R U . . .
C55B C 1.6557(7) 0.5379(5) 0.8067(4) 0.119(3) Uani 1 1 d . U . . .
H55C H 1.6568 0.5883 0.7899 0.143 Uiso 1 1 calc R U . . .
C56B C 1.7458(8) 0.5138(6) 0.8395(4) 0.121(3) Uani 1 1 d . U . . .
H56C H 1.8080 0.5483 0.8450 0.145 Uiso 1 1 calc R U . . .
C57B C 1.7454(6) 0.4419(6) 0.8636(3) 0.107(2) Uani 1 1 d . U . . .
H57C H 1.8067 0.4266 0.8862 0.129 Uiso 1 1 calc R U . . .
C58B C 1.6534(5) 0.3898(4) 0.8550(3) 0.089(2) Uani 1 1 d . U . . .
H58C H 1.6544 0.3388 0.8708 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0326(6) 0.3553(4) 0.1015(3) 0.209(3) Uani 0.5 1 d . U P . .
Cl2 Cl -0.2203(7) 0.3323(4) 0.0140(3) 0.230(3) Uani 0.5 1 d . U P . .
Cl3 Cl -0.0761(6) 0.2089(5) 0.0305(3) 0.212(3) Uani 0.5 1 d . U P . .
C1S C -0.1291(15) 0.2850(12) 0.0594(7) 0.132(5) Uani 0.5 1 d . U P . .
H1SA H -0.1664 0.2577 0.0854 0.158 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4A 1.902(4) . ?
Ni1 N2A 1.904(4) . ?
Ni1 N3A 1.927(4) . ?
Ni1 N1A 1.927(4) . ?
O1A N5A 1.211(8) . ?
O2A N5A 1.228(8) . ?
O3A C39A 1.181(11) . ?
O4A C46A 1.164(10) . ?
N1A C4A 1.386(7) . ?
N1A C1A 1.390(6) . ?
N2A C9A 1.370(6) . ?
N2A C6A 1.375(6) . ?
N3A C11A 1.392(6) . ?
N3A C14A 1.392(6) . ?
N4A C16A 1.371(7) . ?
N4A C19A 1.395(7) . ?
N5A C3A 1.425(9) . ?
C1A C20A 1.373(8) . ?
C1A C2A 1.429(8) . ?
C2A C3A 1.348(8) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.413(7) . ?
C4A C5A 1.394(7) . ?
C5A C6A 1.393(7) . ?
C5A C21A 1.397(17) . ?
C5A C21C 1.536(10) . ?
C6A C7A 1.434(7) . ?
C7A C8A 1.316(7) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.438(7) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.374(7) . ?
C10A C11A 1.411(7) . ?
C10A C27A 1.512(7) . ?
C11A C12A 1.443(7) . ?
C12A C13A 1.376(7) . ?
C12A C33A 1.459(7) . ?
C13A C14A 1.454(7) . ?
C13A C40A 1.467(8) . ?
C14A C15A 1.386(7) . ?
C15A C16A 1.390(8) . ?
C15A C47A 1.502(8) . ?
C16A C17A 1.458(8) . ?
C17A C18A 1.340(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.427(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.367(8) . ?
C20A C53A 1.499(13) . ?
C20A C53C 1.511(12) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C C23C 1.3900 . ?
C22C H22B 0.9300 . ?
C23C C24C 1.3900 . ?
C23C H23B 0.9300 . ?
C24C C25C 1.3900 . ?
C24C H24B 0.9300 . ?
C25C C26C 1.3900 . ?
C25C H25B 0.9300 . ?
C26C H26B 0.9300 . ?
C27A C28A 1.376(8) . ?
C27A C32A 1.386(8) . ?
C28A C29A 1.371(7) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.376(9) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.371(9) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.393(7) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
C33A C38A 1.405(7) . ?
C33A C34A 1.416(8) . ?
C34A C35A 1.379(8) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.359(9) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.382(9) . ?
C36A C39A 1.442(10) . ?
C37A C38A 1.369(8) . ?
C37A H37A 0.9300 . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9300 . ?
C40A C45A 1.392(8) . ?
C40A C41A 1.393(8) . ?
C41A C42A 1.394(9) . ?
C41A H41A 0.9300 . ?
C42A C43A 1.358(9) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.378(9) . ?
C43A C46A 1.507(11) . ?
C44A C45A 1.368(9) . ?
C44A H44A 0.9300 . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9300 . ?
C47A C48A 1.373(8) . ?
C47A C52A 1.400(9) . ?
C48A C49A 1.381(9) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.367(11) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.343(11) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.368(10) . ?
C51A H51A 0.9300 . ?
C52A H52A 0.9300 . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9300 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9300 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9300 . ?
C58A H58A 0.9300 . ?
C53C C54C 1.3900 . ?
C53C C58C 1.3900 . ?
C54C C55C 1.3900 . ?
C54C H54B 0.9300 . ?
C55C C56C 1.3900 . ?
C55C H55B 0.9300 . ?
C56C C57C 1.3900 . ?
C56C H56B 0.9300 . ?
C57C C58C 1.3900 . ?
C57C H57B 0.9300 . ?
C58C H58B 0.9300 . ?
Ni2 N2B 1.898(5) . ?
Ni2 N4B 1.908(5) . ?
Ni2 N3B 1.923(4) . ?
Ni2 N1B 1.934(4) . ?
O1B N5B 1.234(8) . ?
O2B N5B 1.246(8) . ?
O3B C39B 1.193(8) . ?
O4B C46B 1.225(9) . ?
N1B C1B 1.378(7) . ?
N1B C4B 1.400(7) . ?
N2B C9B 1.373(6) . ?
N2B C6B 1.392(6) . ?
N3B C11B 1.384(6) . ?
N3B C14B 1.402(6) . ?
N4B C19B 1.373(7) . ?
N4B C16B 1.386(6) . ?
N5B C3B 1.402(8) . ?
C1B C20B 1.377(8) . ?
C1B C2B 1.427(7) . ?
C2B C3B 1.341(8) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.430(7) . ?
C4B C5B 1.370(8) . ?
C5B C6B 1.389(7) . ?
C5B C21D 1.469(12) . ?
C5B C21B 1.493(9) . ?
C6B C7B 1.443(8) . ?
C7B C8B 1.351(7) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.428(8) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.397(7) . ?
C10B C11B 1.402(7) . ?
C10B C27B 1.492(8) . ?
C11B C12B 1.435(7) . ?
C12B C13B 1.372(7) . ?
C12B C33B 1.509(7) . ?
C13B C14B 1.455(7) . ?
C13B C40B 1.480(7) . ?
C14B C15B 1.360(8) . ?
C15B C16B 1.411(8) . ?
C15B C47D 1.47(2) . ?
C15B C47B 1.522(9) . ?
C16B C17B 1.420(8) . ?
C17B C18B 1.332(8) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.442(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.409(7) . ?
C20B C53B 1.486(8) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22C 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23C 0.9300 . ?
C24B C25B 1.3900 . ?
C24B H24C 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25C 0.9300 . ?
C26B H26C 0.9300 . ?
C21D C22D 1.3900 . ?
C21D C26D 1.3900 . ?
C22D C23D 1.3900 . ?
C22D H22D 0.9300 . ?
C23D C24D 1.3900 . ?
C23D H23D 0.9300 . ?
C24D C25D 1.3900 . ?
C24D H24D 0.9300 . ?
C25D C26D 1.3900 . ?
C25D H25D 0.9300 . ?
C26D H26D 0.9300 . ?
C27B C28B 1.366(8) . ?
C27B C32B 1.379(9) . ?
C28B C29B 1.376(9) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.386(11) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.356(11) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.394(9) . ?
C31B H31B 0.9300 . ?
C32B H32B 0.9300 . ?
C33B C34B 1.386(8) . ?
C33B C38B 1.388(7) . ?
C34B C35B 1.376(8) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.366(8) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.379(8) . ?
C36B C39B 1.471(9) . ?
C37B C38B 1.359(8) . ?
C37B H37B 0.9300 . ?
C38B H38B 0.9300 . ?
C39B H39B 0.9300 . ?
C40B C45B 1.386(8) . ?
C40B C41B 1.401(7) . ?
C41B C42B 1.357(7) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.419(9) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.346(8) . ?
C43B C46B 1.479(9) . ?
C44B C45B 1.381(8) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C46B H46B 0.9300 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.3900 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9300 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9300 . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9300 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9300 . ?
C52B H52B 0.9300 . ?
C47D C48D 1.3900 . ?
C47D C52D 1.3900 . ?
C48D C49D 1.3900 . ?
C48D H48C 0.9300 . ?
C49D C50D 1.3900 . ?
C49D H49C 0.9300 . ?
C50D C51D 1.3900 . ?
C50D H50C 0.9300 . ?
C51D C52D 1.3900 . ?
C51D H51C 0.9300 . ?
C52D H52C 0.9300 . ?
C53B C58B 1.378(9) . ?
C53B C54B 1.385(9) . ?
C54B C55B 1.380(10) . ?
C54B H54C 0.9300 . ?
C55B C56B 1.374(12) . ?
C55B H55C 0.9300 . ?
C56B C57B 1.330(12) . ?
C56B H56C 0.9300 . ?
C57B C58B 1.386(9) . ?
C57B H57C 0.9300 . ?
C58B H58C 0.9300 . ?
Cl1 C1S 1.753(17) . ?
Cl2 C1S 1.701(19) . ?
Cl3 C1S 1.72(2) . ?
C1S H1SA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4A Ni1 N2A 176.7(2) . . ?
N4A Ni1 N3A 90.26(19) . . ?
N2A Ni1 N3A 89.88(17) . . ?
N4A Ni1 N1A 90.31(19) . . ?
N2A Ni1 N1A 89.81(18) . . ?
N3A Ni1 N1A 175.44(19) . . ?
C4A N1A C1A 106.5(4) . . ?
C4A N1A Ni1 127.0(4) . . ?
C1A N1A Ni1 125.9(4) . . ?
C9A N2A C6A 105.1(4) . . ?
C9A N2A Ni1 126.4(3) . . ?
C6A N2A Ni1 128.3(3) . . ?
C11A N3A C14A 105.7(4) . . ?
C11A N3A Ni1 127.8(4) . . ?
C14A N3A Ni1 126.2(3) . . ?
C16A N4A C19A 105.7(5) . . ?
C16A N4A Ni1 126.6(4) . . ?
C19A N4A Ni1 127.7(4) . . ?
O1A N5A O2A 124.5(8) . . ?
O1A N5A C3A 117.6(8) . . ?
O2A N5A C3A 117.8(7) . . ?
C20A C1A N1A 126.2(5) . . ?
C20A C1A C2A 124.9(5) . . ?
N1A C1A C2A 108.7(5) . . ?
C3A C2A C1A 107.2(5) . . ?
C3A C2A H2AA 126.4 . . ?
C1A C2A H2AA 126.4 . . ?
C2A C3A C4A 108.6(5) . . ?
C2A C3A N5A 120.1(6) . . ?
C4A C3A N5A 130.9(6) . . ?
N1A C4A C5A 124.0(5) . . ?
N1A C4A C3A 108.7(5) . . ?
C5A C4A C3A 126.8(5) . . ?
C6A C5A C4A 121.5(5) . . ?
C6A C5A C21A 119.1(19) . . ?
C4A C5A C21A 118.5(18) . . ?
C6A C5A C21C 116.8(8) . . ?
C4A C5A C21C 121.6(8) . . ?
N2A C6A C5A 125.3(5) . . ?
N2A C6A C7A 110.3(4) . . ?
C5A C6A C7A 124.1(5) . . ?
C8A C7A C6A 106.9(5) . . ?
C8A C7A H7AA 126.5 . . ?
C6A C7A H7AA 126.5 . . ?
C7A C8A C9A 108.0(5) . . ?
C7A C8A H8AA 126.0 . . ?
C9A C8A H8AA 126.0 . . ?
N2A C9A C10A 126.0(4) . . ?
N2A C9A C8A 109.6(4) . . ?
C10A C9A C8A 123.7(5) . . ?
C9A C10A C11A 121.3(4) . . ?
C9A C10A C27A 118.1(4) . . ?
C11A C10A C27A 120.5(5) . . ?
N3A C11A C10A 122.8(5) . . ?
N3A C11A C12A 110.7(4) . . ?
C10A C11A C12A 126.3(4) . . ?
C13A C12A C11A 106.5(4) . . ?
C13A C12A C33A 124.4(5) . . ?
C11A C12A C33A 128.7(5) . . ?
C12A C13A C14A 107.1(5) . . ?
C12A C13A C40A 122.8(5) . . ?
C14A C13A C40A 130.1(5) . . ?
C15A C14A N3A 123.2(5) . . ?
C15A C14A C13A 125.7(5) . . ?
N3A C14A C13A 109.6(4) . . ?
C14A C15A C16A 121.2(5) . . ?
C14A C15A C47A 121.6(5) . . ?
C16A C15A C47A 116.9(5) . . ?
N4A C16A C15A 126.5(5) . . ?
N4A C16A C17A 109.5(6) . . ?
C15A C16A C17A 123.9(6) . . ?
C18A C17A C16A 106.9(6) . . ?
C18A C17A H17A 126.6 . . ?
C16A C17A H17A 126.6 . . ?
C17A C18A C19A 107.9(6) . . ?
C17A C18A H18A 126.1 . . ?
C19A C18A H18A 126.0 . . ?
C20A C19A N4A 123.7(5) . . ?
C20A C19A C18A 125.8(5) . . ?
N4A C19A C18A 109.6(6) . . ?
C19A C20A C1A 122.1(5) . . ?
C19A C20A C53A 117.1(13) . . ?
C1A C20A C53A 118.7(15) . . ?
C19A C20A C53C 122.6(12) . . ?
C1A C20A C53C 115.1(12) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C5A 118(2) . . ?
C26A C21A C5A 122(2) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C5A 122.5(8) . . ?
C26C C21C C5A 117.5(8) . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22B 120.0 . . ?
C23C C22C H22B 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23B 120.0 . . ?
C22C C23C H23B 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24B 120.0 . . ?
C25C C24C H24B 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25B 120.0 . . ?
C24C C25C H25B 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C H26B 120.0 . . ?
C21C C26C H26B 120.0 . . ?
C28A C27A C32A 119.9(5) . . ?
C28A C27A C10A 121.7(5) . . ?
C32A C27A C10A 118.1(5) . . ?
C29A C28A C27A 120.5(6) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C28A C29A C30A 120.0(6) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.1(6) . . ?
C31A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?
C30A C31A C32A 120.3(6) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C27A C32A C31A 119.1(6) . . ?
C27A C32A H32A 120.5 . . ?
C31A C32A H32A 120.5 . . ?
C38A C33A C34A 118.0(5) . . ?
C38A C33A C12A 122.1(6) . . ?
C34A C33A C12A 119.6(5) . . ?
C35A C34A C33A 119.5(6) . . ?
C35A C34A H34A 120.3 . . ?
C33A C34A H34A 120.3 . . ?
C36A C35A C34A 121.5(7) . . ?
C36A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C35A C36A C37A 119.5(6) . . ?
C35A C36A C39A 122.8(8) . . ?
C37A C36A C39A 117.7(7) . . ?
C38A C37A C36A 121.0(6) . . ?
C38A C37A H37A 119.5 . . ?
C36A C37A H37A 119.5 . . ?
C37A C38A C33A 120.2(6) . . ?
C37A C38A H38A 119.9 . . ?
C33A C38A H38A 119.9 . . ?
O3A C39A C36A 125.9(11) . . ?
O3A C39A H39A 117.1 . . ?
C36A C39A H39A 117.1 . . ?
C45A C40A C41A 117.0(6) . . ?
C45A C40A C13A 122.5(5) . . ?
C41A C40A C13A 120.3(6) . . ?
C40A C41A C42A 121.2(6) . . ?
C40A C41A H41A 119.4 . . ?
C42A C41A H41A 119.4 . . ?
C43A C42A C41A 120.0(7) . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 119.7(7) . . ?
C42A C43A C46A 121.1(8) . . ?
C44A C43A C46A 119.1(8) . . ?
C45A C44A C43A 120.6(7) . . ?
C45A C44A H44A 119.7 . . ?
C43A C44A H44A 119.7 . . ?
C44A C45A C40A 121.4(6) . . ?
C44A C45A H45A 119.3 . . ?
C40A C45A H45A 119.3 . . ?
O4A C46A C43A 123.9(11) . . ?
O4A C46A H46A 118.1 . . ?
C43A C46A H46A 118.1 . . ?
C48A C47A C52A 118.3(6) . . ?
C48A C47A C15A 121.5(6) . . ?
C52A C47A C15A 120.1(6) . . ?
C47A C48A C49A 120.3(7) . . ?
C47A C48A H48A 119.8 . . ?
C49A C48A H48A 119.8 . . ?
C50A C49A C48A 120.1(8) . . ?
C50A C49A H49A 119.9 . . ?
C48A C49A H49A 119.9 . . ?
C51A C50A C49A 120.3(8) . . ?
C51A C50A H50A 119.9 . . ?
C49A C50A H50A 119.9 . . ?
C50A C51A C52A 120.9(9) . . ?
C50A C51A H51A 119.6 . . ?
C52A C51A H51A 119.6 . . ?
C51A C52A C47A 120.1(7) . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?
C54A C53A C58A 120.0 . . ?
C54A C53A C20A 122.0(13) . . ?
C58A C53A C20A 117.8(13) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C54C C53C C58C 120.0 . . ?
C54C C53C C20A 120.3(11) . . ?
C58C C53C C20A 119.1(11) . . ?
C55C C54C C53C 120.0 . . ?
C55C C54C H54B 120.0 . . ?
C53C C54C H54B 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C H55B 120.0 . . ?
C54C C55C H55B 120.0 . . ?
C55C C56C C57C 120.0 . . ?
C55C C56C H56B 120.0 . . ?
C57C C56C H56B 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C58C C57C H57B 120.0 . . ?
C56C C57C H57B 120.0 . . ?
C57C C58C C53C 120.0 . . ?
C57C C58C H58B 120.0 . . ?
C53C C58C H58B 120.0 . . ?
N2B Ni2 N4B 176.73(19) . . ?
N2B Ni2 N3B 90.31(18) . . ?
N4B Ni2 N3B 89.74(19) . . ?
N2B Ni2 N1B 89.60(18) . . ?
N4B Ni2 N1B 90.53(19) . . ?
N3B Ni2 N1B 176.76(19) . . ?
C1B N1B C4B 107.1(4) . . ?
C1B N1B Ni2 126.1(4) . . ?
C4B N1B Ni2 125.7(4) . . ?
C9B N2B C6B 104.4(4) . . ?
C9B N2B Ni2 126.4(4) . . ?
C6B N2B Ni2 128.5(4) . . ?
C11B N3B C14B 106.2(4) . . ?
C11B N3B Ni2 127.3(3) . . ?
C14B N3B Ni2 126.2(4) . . ?
C19B N4B C16B 104.1(5) . . ?
C19B N4B Ni2 128.1(4) . . ?
C16B N4B Ni2 127.6(4) . . ?
O1B N5B O2B 120.7(7) . . ?
O1B N5B C3B 119.9(8) . . ?
O2B N5B C3B 119.4(7) . . ?
C20B C1B N1B 126.3(5) . . ?
C20B C1B C2B 124.6(5) . . ?
N1B C1B C2B 109.0(5) . . ?
C3B C2B C1B 107.4(5) . . ?
C3B C2B H2BA 126.3 . . ?
C1B C2B H2BA 126.3 . . ?
C2B C3B N5B 121.0(6) . . ?
C2B C3B C4B 109.0(5) . . ?
N5B C3B C4B 129.1(6) . . ?
C5B C4B N1B 125.5(5) . . ?
C5B C4B C3B 126.4(5) . . ?
N1B C4B C3B 107.3(5) . . ?
C4B C5B C6B 120.5(5) . . ?
C4B C5B C21D 121.6(13) . . ?
C6B C5B C21D 117.8(14) . . ?
C4B C5B C21B 118.4(10) . . ?
C6B C5B C21B 120.2(10) . . ?
C5B C6B N2B 125.7(5) . . ?
C5B C6B C7B 123.5(5) . . ?
N2B C6B C7B 110.4(5) . . ?
C8B C7B C6B 106.6(5) . . ?
C8B C7B H7BA 126.7 . . ?
C6B C7B H7BA 126.7 . . ?
C7B C8B C9B 107.2(5) . . ?
C7B C8B H8BA 126.4 . . ?
C9B C8B H8BA 126.4 . . ?
N2B C9B C10B 125.2(5) . . ?
N2B C9B C8B 111.3(5) . . ?
C10B C9B C8B 123.1(5) . . ?
C9B C10B C11B 120.9(5) . . ?
C9B C10B C27B 117.4(5) . . ?
C11B C10B C27B 121.7(5) . . ?
N3B C11B C10B 123.8(5) . . ?
N3B C11B C12B 110.0(5) . . ?
C10B C11B C12B 125.6(5) . . ?
C13B C12B C11B 107.7(5) . . ?
C13B C12B C33B 124.8(5) . . ?
C11B C12B C33B 127.2(5) . . ?
C12B C13B C14B 106.7(5) . . ?
C12B C13B C40B 124.9(5) . . ?
C14B C13B C40B 128.4(5) . . ?
C15B C14B N3B 123.8(5) . . ?
C15B C14B C13B 125.9(5) . . ?
N3B C14B C13B 108.9(5) . . ?
C14B C15B C16B 121.5(5) . . ?
C14B C15B C47D 120.2(18) . . ?
C16B C15B C47D 118.3(18) . . ?
C14B C15B C47B 124.7(7) . . ?
C16B C15B C47B 113.2(8) . . ?
N4B C16B C15B 124.5(5) . . ?
N4B C16B C17B 110.1(5) . . ?
C15B C16B C17B 125.4(5) . . ?
C18B C17B C16B 108.7(6) . . ?
C18B C17B H17B 125.7 . . ?
C16B C17B H17B 125.7 . . ?
C17B C18B C19B 105.6(5) . . ?
C17B C18B H18B 127.2 . . ?
C19B C18B H18B 127.2 . . ?
N4B C19B C20B 123.3(5) . . ?
N4B C19B C18B 111.3(5) . . ?
C20B C19B C18B 124.6(5) . . ?
C1B C20B C19B 121.3(5) . . ?
C1B C20B C53B 117.4(5) . . ?
C19B C20B C53B 120.5(5) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C5B 117.8(9) . . ?
C26B C21B C5B 122.2(9) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22C 120.0 . . ?
C21B C22B H22C 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23C 120.0 . . ?
C22B C23B H23C 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24C 120.0 . . ?
C25B C24B H24C 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25C 120.0 . . ?
C26B C25B H25C 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26C 120.0 . . ?
C21B C26B H26C 120.0 . . ?
C22D C21D C26D 120.0 . . ?
C22D C21D C5B 121.4(13) . . ?
C26D C21D C5B 118.5(13) . . ?
C21D C22D C23D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C24D C23D C22D 120.0 . . ?
C24D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
C25D C24D H24D 120.0 . . ?
C23D C24D H24D 120.0 . . ?
C24D C25D C26D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C25D C26D C21D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C21D C26D H26D 120.0 . . ?
C28B C27B C32B 120.4(6) . . ?
C28B C27B C10B 121.6(6) . . ?
C32B C27B C10B 117.8(6) . . ?
C27B C28B C29B 120.4(7) . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C28B C29B C30B 119.3(8) . . ?
C28B C29B H29B 120.4 . . ?
C30B C29B H29B 120.4 . . ?
C31B C30B C29B 120.7(8) . . ?
C31B C30B H30B 119.7 . . ?
C29B C30B H30B 119.7 . . ?
C30B C31B C32B 120.0(8) . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C27B C32B C31B 119.2(7) . . ?
C27B C32B H32B 120.4 . . ?
C31B C32B H32B 120.4 . . ?
C34B C33B C38B 119.8(5) . . ?
C34B C33B C12B 119.1(5) . . ?
C38B C33B C12B 121.2(6) . . ?
C35B C34B C33B 119.6(5) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C36B C35B C34B 120.3(6) . . ?
C36B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
C35B C36B C37B 119.7(6) . . ?
C35B C36B C39B 121.7(7) . . ?
C37B C36B C39B 118.6(6) . . ?
C38B C37B C36B 121.0(6) . . ?
C38B C37B H37B 119.5 . . ?
C36B C37B H37B 119.5 . . ?
C37B C38B C33B 119.4(6) . . ?
C37B C38B H38B 120.3 . . ?
C33B C38B H38B 120.3 . . ?
O3B C39B C36B 125.3(7) . . ?
O3B C39B H39B 117.3 . . ?
C36B C39B H39B 117.3 . . ?
C45B C40B C41B 119.1(5) . . ?
C45B C40B C13B 120.7(5) . . ?
C41B C40B C13B 120.1(5) . . ?
C42B C41B C40B 120.4(6) . . ?
C42B C41B H41B 119.8 . . ?
C40B C41B H41B 119.8 . . ?
C41B C42B C43B 119.5(6) . . ?
C41B C42B H42B 120.3 . . ?
C43B C42B H42B 120.3 . . ?
C44B C43B C42B 120.0(6) . . ?
C44B C43B C46B 120.4(7) . . ?
C42B C43B C46B 119.6(6) . . ?
C43B C44B C45B 120.8(6) . . ?
C43B C44B H44B 119.6 . . ?
C45B C44B H44B 119.6 . . ?
C44B C45B C40B 120.1(6) . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
O4B C46B C43B 124.8(8) . . ?
O4B C46B H46B 117.6 . . ?
C43B C46B H46B 117.6 . . ?
C48B C47B C52B 120.0 . . ?
C48B C47B C15B 120.0(7) . . ?
C52B C47B C15B 119.9(7) . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C51B C52B C47B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C47B C52B H52B 120.0 . . ?
C48D C47D C52D 120.0 . . ?
C48D C47D C15B 123(2) . . ?
C52D C47D C15B 117(2) . . ?
C49D C48D C47D 120.0 . . ?
C49D C48D H48C 120.0 . . ?
C47D C48D H48C 120.0 . . ?
C50D C49D C48D 120.0 . . ?
C50D C49D H49C 120.0 . . ?
C48D C49D H49C 120.0 . . ?
C49D C50D C51D 120.0 . . ?
C49D C50D H50C 120.0 . . ?
C51D C50D H50C 120.0 . . ?
C52D C51D C50D 120.0 . . ?
C52D C51D H51C 120.0 . . ?
C50D C51D H51C 120.0 . . ?
C51D C52D C47D 120.0 . . ?
C51D C52D H52C 120.0 . . ?
C47D C52D H52C 120.0 . . ?
C58B C53B C54B 117.5(6) . . ?
C58B C53B C20B 120.4(6) . . ?
C54B C53B C20B 121.9(6) . . ?
C55B C54B C53B 120.7(8) . . ?
C55B C54B H54C 119.7 . . ?
C53B C54B H54C 119.7 . . ?
C56B C55B C54B 119.7(9) . . ?
C56B C55B H55C 120.2 . . ?
C54B C55B H55C 120.2 . . ?
C57B C56B C55B 120.8(9) . . ?
C57B C56B H56C 119.6 . . ?
C55B C56B H56C 119.6 . . ?
C56B C57B C58B 119.9(9) . . ?
C56B C57B H57C 120.0 . . ?
C58B C57B H57C 120.0 . . ?
C53B C58B C57B 121.4(8) . . ?
C53B C58B H58C 119.3 . . ?
C57B C58B H58C 119.3 . . ?
Cl2 C1S Cl3 116.1(10) . . ?
Cl2 C1S Cl1 111.8(11) . . ?
Cl3 C1S Cl1 112.0(11) . . ?
Cl2 C1S H1SA 105.3 . . ?
Cl3 C1S H1SA 105.3 . . ?
Cl1 C1S H1SA 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A N1A C1A C20A -177.1(6) . . . . ?
Ni1 N1A C1A C20A -4.8(9) . . . . ?
C4A N1A C1A C2A -0.8(7) . . . . ?
Ni1 N1A C1A C2A 171.5(4) . . . . ?
C20A C1A C2A C3A 173.7(6) . . . . ?
N1A C1A C2A C3A -2.6(7) . . . . ?
C1A C2A C3A C4A 4.9(8) . . . . ?
C1A C2A C3A N5A -167.8(7) . . . . ?
O1A N5A C3A C2A -52.3(11) . . . . ?
O2A N5A C3A C2A 125.6(8) . . . . ?
O1A N5A C3A C4A 136.9(8) . . . . ?
O2A N5A C3A C4A -45.3(11) . . . . ?
C1A N1A C4A C5A -168.3(6) . . . . ?
Ni1 N1A C4A C5A 19.5(9) . . . . ?
C1A N1A C4A C3A 3.8(7) . . . . ?
Ni1 N1A C4A C3A -168.4(4) . . . . ?
C2A C3A C4A N1A -5.5(8) . . . . ?
N5A C3A C4A N1A 166.1(8) . . . . ?
C2A C3A C4A C5A 166.3(6) . . . . ?
N5A C3A C4A C5A -22.1(12) . . . . ?
N1A C4A C5A C6A 0.4(10) . . . . ?
C3A C4A C5A C6A -170.3(6) . . . . ?
N1A C4A C5A C21A 169.5(18) . . . . ?
C3A C4A C5A C21A -1(2) . . . . ?
N1A C4A C5A C21C 175.8(9) . . . . ?
C3A C4A C5A C21C 5.1(12) . . . . ?
C9A N2A C6A C5A 174.7(6) . . . . ?
Ni1 N2A C6A C5A 0.4(8) . . . . ?
C9A N2A C6A C7A 0.4(6) . . . . ?
Ni1 N2A C6A C7A -173.9(4) . . . . ?
C4A C5A C6A N2A -10.6(9) . . . . ?
C21A C5A C6A N2A -179.7(17) . . . . ?
C21C C5A C6A N2A 173.7(8) . . . . ?
C4A C5A C6A C7A 163.0(6) . . . . ?
C21A C5A C6A C7A -6.1(19) . . . . ?
C21C C5A C6A C7A -12.7(11) . . . . ?
N2A C6A C7A C8A 1.2(7) . . . . ?
C5A C6A C7A C8A -173.2(6) . . . . ?
C6A C7A C8A C9A -2.2(7) . . . . ?
C6A N2A C9A C10A 168.7(6) . . . . ?
Ni1 N2A C9A C10A -16.9(8) . . . . ?
C6A N2A C9A C8A -1.8(6) . . . . ?
Ni1 N2A C9A C8A 172.7(4) . . . . ?
C7A C8A C9A N2A 2.6(7) . . . . ?
C7A C8A C9A C10A -168.1(6) . . . . ?
N2A C9A C10A C11A -8.4(9) . . . . ?
C8A C9A C10A C11A 160.7(5) . . . . ?
N2A C9A C10A C27A 175.9(5) . . . . ?
C8A C9A C10A C27A -14.9(8) . . . . ?
C14A N3A C11A C10A -175.3(5) . . . . ?
Ni1 N3A C11A C10A -1.5(7) . . . . ?
C14A N3A C11A C12A -0.9(5) . . . . ?
Ni1 N3A C11A C12A 173.0(3) . . . . ?
C9A C10A C11A N3A 17.5(8) . . . . ?
C27A C10A C11A N3A -166.9(5) . . . . ?
C9A C10A C11A C12A -156.1(5) . . . . ?
C27A C10A C11A C12A 19.5(8) . . . . ?
N3A C11A C12A C13A -3.2(6) . . . . ?
C10A C11A C12A C13A 171.1(5) . . . . ?
N3A C11A C12A C33A -176.7(5) . . . . ?
C10A C11A C12A C33A -2.5(9) . . . . ?
C11A C12A C13A C14A 5.7(6) . . . . ?
C33A C12A C13A C14A 179.6(5) . . . . ?
C11A C12A C13A C40A -175.0(5) . . . . ?
C33A C12A C13A C40A -1.1(8) . . . . ?
C11A N3A C14A C15A -162.2(5) . . . . ?
Ni1 N3A C14A C15A 23.8(7) . . . . ?
C11A N3A C14A C13A 4.4(6) . . . . ?
Ni1 N3A C14A C13A -169.6(3) . . . . ?
C12A C13A C14A C15A 159.7(5) . . . . ?
C40A C13A C14A C15A -19.6(9) . . . . ?
C12A C13A C14A N3A -6.5(6) . . . . ?
C40A C13A C14A N3A 174.3(5) . . . . ?
N3A C14A C15A C16A 0.5(8) . . . . ?
C13A C14A C15A C16A -163.9(5) . . . . ?
N3A C14A C15A C47A 174.8(5) . . . . ?
C13A C14A C15A C47A 10.4(9) . . . . ?
C19A N4A C16A C15A -178.3(6) . . . . ?
Ni1 N4A C16A C15A 4.9(8) . . . . ?
C19A N4A C16A C17A 3.2(6) . . . . ?
Ni1 N4A C16A C17A -173.6(4) . . . . ?
C14A C15A C16A N4A -15.5(9) . . . . ?
C47A C15A C16A N4A 170.0(5) . . . . ?
C14A C15A C16A C17A 162.7(6) . . . . ?
C47A C15A C16A C17A -11.8(9) . . . . ?
N4A C16A C17A C18A 0.6(7) . . . . ?
C15A C16A C17A C18A -177.9(6) . . . . ?
C16A C17A C18A C19A -4.2(8) . . . . ?
C16A N4A C19A C20A 164.0(6) . . . . ?
Ni1 N4A C19A C20A -19.2(9) . . . . ?
C16A N4A C19A C18A -5.8(7) . . . . ?
Ni1 N4A C19A C18A 170.9(4) . . . . ?
C17A C18A C19A C20A -163.2(6) . . . . ?
C17A C18A C19A N4A 6.4(8) . . . . ?
N4A C19A C20A C1A -1.1(10) . . . . ?
C18A C19A C20A C1A 167.1(6) . . . . ?
N4A C19A C20A C53A -164.2(13) . . . . ?
C18A C19A C20A C53A 4.0(16) . . . . ?
N4A C19A C20A C53C -176.5(12) . . . . ?
C18A C19A C20A C53C -8.3(15) . . . . ?
N1A C1A C20A C19A 13.3(10) . . . . ?
C2A C1A C20A C19A -162.4(6) . . . . ?
N1A C1A C20A C53A 176.1(12) . . . . ?
C2A C1A C20A C53A 0.4(15) . . . . ?
N1A C1A C20A C53C -171.0(11) . . . . ?
C2A C1A C20A C53C 13.3(13) . . . . ?
C6A C5A C21A C22A 110.4(19) . . . . ?
C4A C5A C21A C22A -59(3) . . . . ?
C6A C5A C21A C26A -71(2) . . . . ?
C4A C5A C21A C26A 119.4(16) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C5A C21A C22A C23A 178(3) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C5A C21A C26A C25A -178(3) . . . . ?
C6A C5A C21C C22C 110.0(10) . . . . ?
C4A C5A C21C C22C -65.6(13) . . . . ?
C6A C5A C21C C26C -71.5(9) . . . . ?
C4A C5A C21C C26C 112.8(8) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
C5A C21C C22C C23C 178.4(14) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
C5A C21C C26C C25C -178.5(14) . . . . ?
C9A C10A C27A C28A 83.6(7) . . . . ?
C11A C10A C27A C28A -92.1(6) . . . . ?
C9A C10A C27A C32A -89.9(6) . . . . ?
C11A C10A C27A C32A 94.4(6) . . . . ?
C32A C27A C28A C29A -4.2(8) . . . . ?
C10A C27A C28A C29A -177.5(5) . . . . ?
C27A C28A C29A C30A 2.3(9) . . . . ?
C28A C29A C30A C31A 1.5(9) . . . . ?
C29A C30A C31A C32A -3.2(9) . . . . ?
C28A C27A C32A C31A 2.4(8) . . . . ?
C10A C27A C32A C31A 175.9(5) . . . . ?
C30A C31A C32A C27A 1.3(9) . . . . ?
C13A C12A C33A C38A 104.0(7) . . . . ?
C11A C12A C33A C38A -83.6(7) . . . . ?
C13A C12A C33A C34A -69.7(7) . . . . ?
C11A C12A C33A C34A 102.8(7) . . . . ?
C38A C33A C34A C35A 5.3(8) . . . . ?
C12A C33A C34A C35A 179.2(5) . . . . ?
C33A C34A C35A C36A -2.2(10) . . . . ?
C34A C35A C36A C37A -2.2(10) . . . . ?
C34A C35A C36A C39A 177.6(7) . . . . ?
C35A C36A C37A C38A 3.6(10) . . . . ?
C39A C36A C37A C38A -176.3(7) . . . . ?
C36A C37A C38A C33A -0.3(9) . . . . ?
C34A C33A C38A C37A -4.1(8) . . . . ?
C12A C33A C38A C37A -177.8(5) . . . . ?
C35A C36A C39A O3A -3.0(16) . . . . ?
C37A C36A C39A O3A 176.9(10) . . . . ?
C12A C13A C40A C45A 119.4(6) . . . . ?
C14A C13A C40A C45A -61.4(8) . . . . ?
C12A C13A C40A C41A -56.1(8) . . . . ?
C14A C13A C40A C41A 123.0(6) . . . . ?
C45A C40A C41A C42A 1.2(9) . . . . ?
C13A C40A C41A C42A 176.9(5) . . . . ?
C40A C41A C42A C43A -0.2(10) . . . . ?
C41A C42A C43A C44A -0.4(10) . . . . ?
C41A C42A C43A C46A -178.7(6) . . . . ?
C42A C43A C44A C45A 0.0(10) . . . . ?
C46A C43A C44A C45A 178.3(6) . . . . ?
C43A C44A C45A C40A 1.0(10) . . . . ?
C41A C40A C45A C44A -1.6(9) . . . . ?
C13A C40A C45A C44A -177.3(5) . . . . ?
C42A C43A C46A O4A -10.0(13) . . . . ?
C44A C43A C46A O4A 171.7(9) . . . . ?
C14A C15A C47A C48A -76.1(8) . . . . ?
C16A C15A C47A C48A 98.4(7) . . . . ?
C14A C15A C47A C52A 103.2(7) . . . . ?
C16A C15A C47A C52A -82.3(8) . . . . ?
C52A C47A C48A C49A 0.3(10) . . . . ?
C15A C47A C48A C49A 179.6(6) . . . . ?
C47A C48A C49A C50A -0.3(11) . . . . ?
C48A C49A C50A C51A 0.3(14) . . . . ?
C49A C50A C51A C52A -0.2(15) . . . . ?
C50A C51A C52A C47A 0.2(14) . . . . ?
C48A C47A C52A C51A -0.2(11) . . . . ?
C15A C47A C52A C51A -179.5(7) . . . . ?
C19A C20A C53A C54A 55.7(19) . . . . ?
C1A C20A C53A C54A -108.0(13) . . . . ?
C19A C20A C53A C58A -129.3(11) . . . . ?
C1A C20A C53A C58A 67.0(17) . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
C20A C53A C54A C55A 175(2) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
C20A C53A C58A C57A -175(2) . . . . ?
C19A C20A C53C C54C 59.9(17) . . . . ?
C1A C20A C53C C54C -115.8(11) . . . . ?
C19A C20A C53C C58C -129.2(10) . . . . ?
C1A C20A C53C C58C 55.2(15) . . . . ?
C58C C53C C54C C55C 0.0 . . . . ?
C20A C53C C54C C55C 171(2) . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C54C C55C C56C C57C 0.0 . . . . ?
C55C C56C C57C C58C 0.0 . . . . ?
C56C C57C C58C C53C 0.0 . . . . ?
C54C C53C C58C C57C 0.0 . . . . ?
C20A C53C C58C C57C -171(2) . . . . ?
N3B Ni2 N2B C9B 24.4(4) . . . . ?
N1B Ni2 N2B C9B -158.8(4) . . . . ?
N3B Ni2 N2B C6B -165.7(5) . . . . ?
N1B Ni2 N2B C6B 11.0(5) . . . . ?
C4B N1B C1B C20B -178.7(5) . . . . ?
Ni2 N1B C1B C20B -9.9(8) . . . . ?
C4B N1B C1B C2B -1.8(6) . . . . ?
Ni2 N1B C1B C2B 167.1(4) . . . . ?
C20B C1B C2B C3B 176.1(6) . . . . ?
N1B C1B C2B C3B -0.9(7) . . . . ?
C1B C2B C3B N5B -167.2(6) . . . . ?
C1B C2B C3B C4B 3.1(7) . . . . ?
O1B N5B C3B C2B -49.2(10) . . . . ?
O2B N5B C3B C2B 129.8(7) . . . . ?
O1B N5B C3B C4B 142.6(7) . . . . ?
O2B N5B C3B C4B -38.4(10) . . . . ?
C1B N1B C4B C5B -166.4(6) . . . . ?
Ni2 N1B C4B C5B 24.7(8) . . . . ?
C1B N1B C4B C3B 3.6(6) . . . . ?
Ni2 N1B C4B C3B -165.3(4) . . . . ?
C2B C3B C4B C5B 165.6(6) . . . . ?
N5B C3B C4B C5B -25.0(10) . . . . ?
C2B C3B C4B N1B -4.3(7) . . . . ?
N5B C3B C4B N1B 165.0(6) . . . . ?
N1B C4B C5B C6B -6.8(9) . . . . ?
C3B C4B C5B C6B -174.9(6) . . . . ?
N1B C4B C5B C21D 171.9(13) . . . . ?
C3B C4B C5B C21D 3.8(15) . . . . ?
N1B C4B C5B C21B 162.3(10) . . . . ?
C3B C4B C5B C21B -5.9(12) . . . . ?
C4B C5B C6B N2B -6.5(9) . . . . ?
C21D C5B C6B N2B 174.8(12) . . . . ?
C21B C5B C6B N2B -175.3(9) . . . . ?
C4B C5B C6B C7B 165.4(6) . . . . ?
C21D C5B C6B C7B -13.3(14) . . . . ?
C21B C5B C6B C7B -3.4(12) . . . . ?
C9B N2B C6B C5B 172.4(6) . . . . ?
Ni2 N2B C6B C5B 0.9(8) . . . . ?
C9B N2B C6B C7B -0.4(6) . . . . ?
Ni2 N2B C6B C7B -171.9(4) . . . . ?
C5B C6B C7B C8B -170.7(6) . . . . ?
N2B C6B C7B C8B 2.3(7) . . . . ?
C6B C7B C8B C9B -3.2(7) . . . . ?
C6B N2B C9B C10B 171.7(6) . . . . ?
Ni2 N2B C9B C10B -16.5(8) . . . . ?
C6B N2B C9B C8B -1.6(6) . . . . ?
Ni2 N2B C9B C8B 170.2(4) . . . . ?
C7B C8B C9B N2B 3.1(7) . . . . ?
C7B C8B C9B C10B -170.4(6) . . . . ?
N2B C9B C10B C11B -8.7(9) . . . . ?
C8B C9B C10B C11B 163.9(6) . . . . ?
N2B C9B C10B C27B 172.9(5) . . . . ?
C8B C9B C10B C27B -14.5(8) . . . . ?
C14B N3B C11B C10B -175.1(5) . . . . ?
Ni2 N3B C11B C10B -0.4(8) . . . . ?
C14B N3B C11B C12B -3.8(6) . . . . ?
Ni2 N3B C11B C12B 170.8(4) . . . . ?
C9B C10B C11B N3B 17.2(9) . . . . ?
C27B C10B C11B N3B -164.6(5) . . . . ?
C9B C10B C11B C12B -152.7(6) . . . . ?
C27B C10B C11B C12B 25.6(9) . . . . ?
N3B C11B C12B C13B -1.1(6) . . . . ?
C10B C11B C12B C13B 170.0(5) . . . . ?
N3B C11B C12B C33B -175.3(5) . . . . ?
C10B C11B C12B C33B -4.3(9) . . . . ?
C11B C12B C13B C14B 5.3(6) . . . . ?
C33B C12B C13B C14B 179.8(5) . . . . ?
C11B C12B C13B C40B -171.1(5) . . . . ?
C33B C12B C13B C40B 3.4(9) . . . . ?
C11B N3B C14B C15B -159.9(5) . . . . ?
Ni2 N3B C14B C15B 25.4(8) . . . . ?
C11B N3B C14B C13B 7.1(6) . . . . ?
Ni2 N3B C14B C13B -167.6(4) . . . . ?
C12B C13B C14B C15B 158.8(6) . . . . ?
C40B C13B C14B C15B -24.9(10) . . . . ?
C12B C13B C14B N3B -7.9(6) . . . . ?
C40B C13B C14B N3B 168.4(5) . . . . ?
N3B C14B C15B C16B 0.2(9) . . . . ?
C13B C14B C15B C16B -164.6(6) . . . . ?
N3B C14B C15B C47D 178.9(17) . . . . ?
C13B C14B C15B C47D 14.1(19) . . . . ?
N3B C14B C15B C47B 170.0(8) . . . . ?
C13B C14B C15B C47B 5.3(11) . . . . ?
C19B N4B C16B C15B -177.0(6) . . . . ?
Ni2 N4B C16B C15B 8.5(8) . . . . ?
C19B N4B C16B C17B 2.4(6) . . . . ?
Ni2 N4B C16B C17B -172.0(4) . . . . ?
C14B C15B C16B N4B -17.5(9) . . . . ?
C47D C15B C16B N4B 163.7(17) . . . . ?
C47B C15B C16B N4B 171.5(7) . . . . ?
C14B C15B C16B C17B 163.1(6) . . . . ?
C47D C15B C16B C17B -15.6(18) . . . . ?
C47B C15B C16B C17B -7.9(10) . . . . ?
N4B C16B C17B C18B 0.7(7) . . . . ?
C15B C16B C17B C18B -179.8(6) . . . . ?
C16B C17B C18B C19B -3.4(7) . . . . ?
C16B N4B C19B C20B 165.8(5) . . . . ?
Ni2 N4B C19B C20B -19.8(8) . . . . ?
C16B N4B C19B C18B -4.6(6) . . . . ?
Ni2 N4B C19B C18B 169.8(4) . . . . ?
C17B C18B C19B N4B 5.2(7) . . . . ?
C17B C18B C19B C20B -165.0(6) . . . . ?
N1B C1B C20B C19B 16.2(9) . . . . ?
C2B C1B C20B C19B -160.2(5) . . . . ?
N1B C1B C20B C53B -173.3(5) . . . . ?
C2B C1B C20B C53B 10.2(9) . . . . ?
N4B C19B C20B C1B -1.1(9) . . . . ?
C18B C19B C20B C1B 168.0(6) . . . . ?
N4B C19B C20B C53B -171.2(5) . . . . ?
C18B C19B C20B C53B -2.1(9) . . . . ?
C4B C5B C21B C22B -54.9(13) . . . . ?
C6B C5B C21B C22B 114.2(9) . . . . ?
C4B C5B C21B C26B 122.9(9) . . . . ?
C6B C5B C21B C26B -68.0(14) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C5B C21B C22B C23B 177.8(17) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C5B C21B C26B C25B -177.7(18) . . . . ?
C4B C5B C21D C22D -68.8(19) . . . . ?
C6B C5B C21D C22D 109.9(13) . . . . ?
C4B C5B C21D C26D 113.8(11) . . . . ?
C6B C5B C21D C26D -67.5(17) . . . . ?
C26D C21D C22D C23D 0.0 . . . . ?
C5B C21D C22D C23D -177(2) . . . . ?
C21D C22D C23D C24D 0.0 . . . . ?
C22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D C26D 0.0 . . . . ?
C24D C25D C26D C21D 0.0 . . . . ?
C22D C21D C26D C25D 0.0 . . . . ?
C5B C21D C26D C25D 177(2) . . . . ?
C9B C10B C27B C28B 75.6(7) . . . . ?
C11B C10B C27B C28B -102.7(7) . . . . ?
C9B C10B C27B C32B -99.3(7) . . . . ?
C11B C10B C27B C32B 82.4(7) . . . . ?
C32B C27B C28B C29B -2.1(9) . . . . ?
C10B C27B C28B C29B -176.9(6) . . . . ?
C27B C28B C29B C30B 0.8(11) . . . . ?
C28B C29B C30B C31B 0.9(12) . . . . ?
C29B C30B C31B C32B -1.2(12) . . . . ?
C28B C27B C32B C31B 1.7(9) . . . . ?
C10B C27B C32B C31B 176.7(6) . . . . ?
C30B C31B C32B C27B -0.1(10) . . . . ?
C13B C12B C33B C34B -70.6(8) . . . . ?
C11B C12B C33B C34B 102.8(7) . . . . ?
C13B C12B C33B C38B 108.2(7) . . . . ?
C11B C12B C33B C38B -78.4(8) . . . . ?
C38B C33B C34B C35B 4.2(8) . . . . ?
C12B C33B C34B C35B -177.0(5) . . . . ?
C33B C34B C35B C36B 0.5(9) . . . . ?
C34B C35B C36B C37B -4.7(9) . . . . ?
C34B C35B C36B C39B 174.3(6) . . . . ?
C35B C36B C37B C38B 4.1(9) . . . . ?
C39B C36B C37B C38B -174.8(6) . . . . ?
C36B C37B C38B C33B 0.6(9) . . . . ?
C34B C33B C38B C37B -4.7(8) . . . . ?
C12B C33B C38B C37B 176.5(5) . . . . ?
C35B C36B C39B O3B 2.3(13) . . . . ?
C37B C36B C39B O3B -178.7(8) . . . . ?
C12B C13B C40B C45B 125.7(7) . . . . ?
C14B C13B C40B C45B -49.9(9) . . . . ?
C12B C13B C40B C41B -52.0(9) . . . . ?
C14B C13B C40B C41B 132.4(6) . . . . ?
C45B C40B C41B C42B 0.6(10) . . . . ?
C13B C40B C41B C42B 178.4(6) . . . . ?
C40B C41B C42B C43B 2.1(10) . . . . ?
C41B C42B C43B C44B -3.7(10) . . . . ?
C41B C42B C43B C46B 177.7(7) . . . . ?
C42B C43B C44B C45B 2.5(11) . . . . ?
C46B C43B C44B C45B -179.0(7) . . . . ?
C43B C44B C45B C40B 0.3(11) . . . . ?
C41B C40B C45B C44B -1.9(10) . . . . ?
C13B C40B C45B C44B -179.6(6) . . . . ?
C44B C43B C46B O4B -179.6(8) . . . . ?
C42B C43B C46B O4B -1.1(13) . . . . ?
C14B C15B C47B C48B -60.8(11) . . . . ?
C16B C15B C47B C48B 109.7(8) . . . . ?
C14B C15B C47B C52B 120.2(9) . . . . ?
C16B C15B C47B C52B -69.2(11) . . . . ?
C52B C47B C48B C49B 0.0 . . . . ?
C15B C47B C48B C49B -179.0(12) . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C47B 0.0 . . . . ?
C48B C47B C52B C51B 0.0 . . . . ?
C15B C47B C52B C51B 179.0(12) . . . . ?
C14B C15B C47D C48D -84(2) . . . . ?
C16B C15B C47D C48D 95(2) . . . . ?
C14B C15B C47D C52D 103(2) . . . . ?
C16B C15B C47D C52D -79(3) . . . . ?
C52D C47D C48D C49D 0.0 . . . . ?
C15B C47D C48D C49D -173(3) . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C48D C49D C50D C51D 0.0 . . . . ?
C49D C50D C51D C52D 0.0 . . . . ?
C50D C51D C52D C47D 0.0 . . . . ?
C48D C47D C52D C51D 0.0 . . . . ?
C15B C47D C52D C51D 174(3) . . . . ?
C1B C20B C53B C58B 58.9(8) . . . . ?
C19B C20B C53B C58B -130.6(6) . . . . ?
C1B C20B C53B C54B -115.1(7) . . . . ?
C19B C20B C53B C54B 55.4(8) . . . . ?
C58B C53B C54B C55B -1.5(10) . . . . ?
C20B C53B C54B C55B 172.6(6) . . . . ?
C53B C54B C55B C56B 0.2(12) . . . . ?
C54B C55B C56B C57B 0.2(14) . . . . ?
C55B C56B C57B C58B 0.9(13) . . . . ?
C54B C53B C58B C57B 2.6(10) . . . . ?
C20B C53B C58B C57B -171.6(6) . . . . ?
C56B C57B C58B C53B -2.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18B H18B N2A 0.93 2.66 3.406(8) 137.7 2_766
C1S H1SA O4A 0.98 2.20 3.13(2) 158.6 1_445

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.073



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