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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 934445'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Cl6 Co N12 O8'
_chemical_formula_weight         1489.26

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.427(3)
_cell_length_b                   14.221(5)
_cell_length_c                   15.414(5)
_cell_angle_alpha                92.275(6)
_cell_angle_beta                 95.615(6)
_cell_angle_gamma                101.926(6)
_cell_volume                     2008.3(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1180
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      19.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             789
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9940
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7009
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7009
_refine_ls_number_parameters     441
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2412
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.960
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.5000 0.0000 0.5000 0.0483(3) Uani 1 2 d S . .
Cl2 Cl 0.7194(3) -0.30538(15) 0.95004(16) 0.1084(7) Uani 1 1 d . . .
Cl1 Cl 0.4164(4) 0.54796(19) 0.80053(15) 0.1507(12) Uani 1 1 d . . .
Cl3 Cl 0.23869(15) -0.09678(11) 0.49256(9) 0.0626(4) Uani 1 1 d . . .
O1 O -0.0086(4) 0.1324(3) 0.3587(2) 0.0598(10) Uani 1 1 d . . .
H1 H -0.0623 0.1363 0.3969 0.090 Uiso 1 1 calc R . .
N1 N 0.4314(5) 0.1091(3) 0.4232(3) 0.0526(12) Uani 1 1 d . . .
N5 N 0.5013(5) 0.1758(4) 0.7324(3) 0.0599(13) Uani 1 1 d . . .
O2 O 0.8045(5) 0.2784(3) 0.7649(3) 0.0701(12) Uani 1 1 d . . .
H2 H 0.8418 0.2326 0.7539 0.105 Uiso 1 1 calc R . .
N4 N 0.4699(5) 0.0757(3) 0.6173(3) 0.0557(12) Uani 1 1 d . . .
N2 N 0.2999(5) 0.1850(3) 0.3387(3) 0.0548(12) Uani 1 1 d . . .
N3 N 0.4192(5) 0.2542(4) 0.3716(3) 0.0679(14) Uani 1 1 d . . .
C16 C -0.1110(8) 0.1919(5) 0.1881(4) 0.081(2) Uani 1 1 d . . .
H16A H -0.0324 0.1965 0.1523 0.121 Uiso 1 1 calc R . .
H16B H -0.1941 0.2073 0.1551 0.121 Uiso 1 1 calc R . .
H16C H -0.1364 0.1276 0.2068 0.121 Uiso 1 1 calc R . .
C13 C -0.0631(6) 0.2633(4) 0.2688(4) 0.0581(15) Uani 1 1 d . . .
C28 C 0.5781(8) -0.0691(5) 0.8826(4) 0.0733(18) Uani 1 1 d . . .
H28 H 0.5091 -0.0539 0.8412 0.088 Uiso 1 1 calc R . .
C4 C 0.0524(6) 0.2275(4) 0.3333(3) 0.0497(14) Uani 1 1 d . . .
C1 C 0.3093(6) 0.1005(4) 0.3697(3) 0.0545(14) Uani 1 1 d . . .
H1A H 0.2404 0.0435 0.3561 0.065 Uiso 1 1 calc R . .
C6 C 0.1568(7) 0.2568(5) 0.4996(4) 0.0750(19) Uani 1 1 d . . .
H6A H 0.2299 0.2199 0.4891 0.090 Uiso 1 1 calc R . .
H6B H 0.0733 0.2130 0.5178 0.090 Uiso 1 1 calc R . .
C21 C 0.7319(7) 0.1569(4) 0.8646(4) 0.0638(16) Uani 1 1 d . . .
H21A H 0.7086 0.1134 0.8127 0.077 Uiso 1 1 calc R . .
H21B H 0.8345 0.1617 0.8836 0.077 Uiso 1 1 calc R . .
C3 C 0.1800(7) 0.2108(5) 0.2840(4) 0.0617(16) Uani 1 1 d . . .
H3A H 0.1432 0.1598 0.2387 0.074 Uiso 1 1 calc R . .
H3B H 0.2177 0.2689 0.2555 0.074 Uiso 1 1 calc R . .
C20 C 0.7153(6) 0.2567(4) 0.8361(4) 0.0585(15) Uani 1 1 d . . .
C14 C -0.0001(8) 0.3644(5) 0.2386(4) 0.085(2) Uani 1 1 d . . .
H14A H 0.0785 0.3610 0.2043 0.127 Uiso 1 1 calc R . .
H14B H 0.0354 0.4081 0.2888 0.127 Uiso 1 1 calc R . .
H14C H -0.0752 0.3870 0.2041 0.127 Uiso 1 1 calc R . .
C7 C 0.2192(7) 0.3336(5) 0.5739(4) 0.0677(17) Uani 1 1 d . . .
C19 C 0.5575(7) 0.2555(4) 0.7984(4) 0.0659(17) Uani 1 1 d . . .
H19A H 0.4955 0.2495 0.8455 0.079 Uiso 1 1 calc R . .
H19B H 0.5539 0.3160 0.7723 0.079 Uiso 1 1 calc R . .
C2 C 0.4940(7) 0.2030(5) 0.4215(4) 0.0676(17) Uani 1 1 d . . .
H2A H 0.5834 0.2302 0.4530 0.081 Uiso 1 1 calc R . .
C17 C 0.5393(7) 0.1594(4) 0.6543(4) 0.0605(16) Uani 1 1 d . . .
H17 H 0.6081 0.2024 0.6282 0.073 Uiso 1 1 calc R . .
N6 N 0.4005(6) 0.0976(4) 0.7519(3) 0.0824(17) Uani 1 1 d . . .
C31 C 0.9233(9) 0.3383(6) 0.9510(5) 0.103(3) Uani 1 1 d . . .
H31A H 0.9153 0.2816 0.9836 0.155 Uiso 1 1 calc R . .
H31B H 0.9627 0.3942 0.9896 0.155 Uiso 1 1 calc R . .
H31C H 0.9866 0.3348 0.9064 0.155 Uiso 1 1 calc R . .
C18 C 0.3847(7) 0.0415(5) 0.6809(4) 0.0750(19) Uani 1 1 d . . .
H18 H 0.3197 -0.0178 0.6740 0.090 Uiso 1 1 calc R . .
C27 C 0.5940(7) -0.1642(5) 0.8855(4) 0.0734(18) Uani 1 1 d . . .
H27 H 0.5359 -0.2120 0.8469 0.088 Uiso 1 1 calc R . .
C22 C 0.6460(8) 0.1072(5) 0.9358(4) 0.0754(19) Uani 1 1 d . . .
H22A H 0.6809 0.1419 0.9918 0.090 Uiso 1 1 calc R . .
H22B H 0.5435 0.1082 0.9229 0.090 Uiso 1 1 calc R . .
C23 C 0.6634(7) 0.0044(4) 0.9405(4) 0.0651(17) Uani 1 1 d . . .
C30 C 0.6651(9) 0.3448(5) 0.9791(5) 0.101(3) Uani 1 1 d . . .
H30A H 0.5786 0.3641 0.9547 0.151 Uiso 1 1 calc R . .
H30B H 0.7118 0.3890 1.0271 0.151 Uiso 1 1 calc R . .
H30C H 0.6393 0.2812 0.9994 0.151 Uiso 1 1 calc R . .
C29 C 0.7706(7) 0.3450(4) 0.9083(4) 0.0683(17) Uani 1 1 d . . .
C15 C -0.2010(7) 0.2668(5) 0.3138(4) 0.079(2) Uani 1 1 d . . .
H15A H -0.2714 0.2873 0.2737 0.119 Uiso 1 1 calc R . .
H15B H -0.1759 0.3114 0.3640 0.119 Uiso 1 1 calc R . .
H15C H -0.2416 0.2039 0.3317 0.119 Uiso 1 1 calc R . .
C24 C 0.7633(10) -0.0228(6) 1.0007(5) 0.101(3) Uani 1 1 d . . .
H24 H 0.8201 0.0241 1.0407 0.121 Uiso 1 1 calc R . .
C12 C 0.3560(9) 0.3915(6) 0.5744(5) 0.104(3) Uani 1 1 d . . .
H12 H 0.4093 0.3864 0.5274 0.125 Uiso 1 1 calc R . .
C26 C 0.6970(8) -0.1865(5) 0.9463(5) 0.0756(19) Uani 1 1 d . . .
C5 C 0.1095(7) 0.2986(4) 0.4139(3) 0.0607(15) Uani 1 1 d . . .
H5A H 0.1921 0.3456 0.3987 0.073 Uiso 1 1 calc R . .
H5B H 0.0337 0.3330 0.4248 0.073 Uiso 1 1 calc R . .
C25 C 0.7832(9) -0.1169(6) 1.0046(5) 0.102(3) Uani 1 1 d . . .
H25 H 0.8528 -0.1324 1.0454 0.122 Uiso 1 1 calc R . .
C10 C 0.3390(12) 0.4689(7) 0.7111(5) 0.098(3) Uani 1 1 d . . .
C32 C 0.7869(10) 0.4411(5) 0.8644(5) 0.102(3) Uani 1 1 d . . .
H32A H 0.8580 0.4443 0.8234 0.153 Uiso 1 1 calc R . .
H32B H 0.8182 0.4934 0.9080 0.153 Uiso 1 1 calc R . .
H32C H 0.6948 0.4458 0.8342 0.153 Uiso 1 1 calc R . .
C9 C 0.2033(14) 0.4142(7) 0.7116(5) 0.117(3) Uani 1 1 d . . .
H9 H 0.1507 0.4211 0.7586 0.141 Uiso 1 1 calc R . .
C8 C 0.1428(9) 0.3487(6) 0.6438(5) 0.103(3) Uani 1 1 d . . .
H8 H 0.0481 0.3135 0.6446 0.123 Uiso 1 1 calc R . .
C11 C 0.4157(10) 0.4577(6) 0.6445(6) 0.110(3) Uani 1 1 d . . .
H11 H 0.5098 0.4943 0.6448 0.132 Uiso 1 1 calc R . .
O3 O -0.0881(6) 0.1293(4) 0.6985(3) 0.0982(16) Uani 1 1 d . . .
H3C H -0.1079 0.1268 0.6454 0.147 Uiso 1 1 calc R . .
C33 C 0.0482(11) 0.1053(7) 0.7184(7) 0.145(4) Uani 1 1 d . . .
H33A H 0.0617 0.0586 0.6750 0.217 Uiso 1 1 calc R . .
H33B H 0.0522 0.0789 0.7747 0.217 Uiso 1 1 calc R . .
H33C H 0.1240 0.1621 0.7190 0.217 Uiso 1 1 calc R . .
O4 O 0.7343(12) 0.3779(9) 0.6152(7) 0.267(5) Uani 1 1 d DU . .
H4 H 0.7791 0.3990 0.6626 0.400 Uiso 1 1 d R . .
C34 C 0.8145(17) 0.4200(11) 0.5497(9) 0.232(7) Uani 1 1 d DU . .
H34A H 0.8245 0.3707 0.5077 0.348 Uiso 1 1 calc R . .
H34B H 0.9094 0.4534 0.5752 0.348 Uiso 1 1 calc R . .
H34C H 0.7646 0.4646 0.5212 0.348 Uiso 1 1 calc R . .


_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
Co N4 2.141(5) 2_656 ?
Co N4 2.141(5) . ?
Co N1 2.153(4) . ?
Co N1 2.153(4) 2_656 ?
Co Cl3 2.5508(16) . ?
Co Cl3 2.5508(16) 2_656 ?
Cl2 C26 1.750(7) . ?
Cl1 C10 1.742(9) . ?
O1 C4 1.441(6) . ?
O1 H1 0.8200 . ?
N1 C1 1.329(6) . ?
N1 C2 1.347(7) . ?
N5 C17 1.315(7) . ?
N5 N6 1.369(7) . ?
N5 C19 1.468(7) . ?
O2 C20 1.452(6) . ?
O2 H2 0.8200 . ?
N4 C17 1.312(7) . ?
N4 C18 1.368(7) . ?
N2 C1 1.328(7) . ?
N2 N3 1.372(6) . ?
N2 C3 1.460(7) . ?
N3 C2 1.330(7) . ?
C16 C13 1.542(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 C15 1.541(8) . ?
C13 C14 1.547(8) . ?
C13 C4 1.579(7) . ?
C28 C27 1.394(9) . ?
C28 C23 1.406(9) . ?
C28 H28 0.9300 . ?
C4 C3 1.537(7) . ?
C4 C5 1.549(7) . ?
C1 H1A 0.9300 . ?
C6 C5 1.533(7) . ?
C6 C7 1.534(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C21 C22 1.535(8) . ?
C21 C20 1.537(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 C19 1.539(8) . ?
C20 C29 1.611(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 C12 1.378(10) . ?
C7 C8 1.386(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2 H2A 0.9300 . ?
C17 H17 0.9300 . ?
N6 C18 1.305(7) . ?
C31 C29 1.546(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 H18 0.9300 . ?
C27 C26 1.377(9) . ?
C27 H27 0.9300 . ?
C22 C23 1.507(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.381(9) . ?
C30 C29 1.546(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 C32 1.535(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 C25 1.393(10) . ?
C24 H24 0.9300 . ?
C12 C11 1.398(10) . ?
C12 H12 0.9300 . ?
C26 C25 1.379(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C25 H25 0.9300 . ?
C10 C11 1.335(11) . ?
C10 C9 1.354(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C9 C8 1.368(11) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
O3 C33 1.405(9) . ?
O3 H3C 0.8200 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O4 C34 1.3997(11) . ?
O4 H4 0.8201 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 Co N4 180.000(1) 2_656 . ?
N4 Co N1 89.62(17) 2_656 . ?
N4 Co N1 90.38(17) . . ?
N4 Co N1 90.38(17) 2_656 2_656 ?
N4 Co N1 89.62(17) . 2_656 ?
N1 Co N1 180.000(1) . 2_656 ?
N4 Co Cl3 90.15(13) 2_656 . ?
N4 Co Cl3 89.85(13) . . ?
N1 Co Cl3 91.57(12) . . ?
N1 Co Cl3 88.43(12) 2_656 . ?
N4 Co Cl3 89.85(13) 2_656 2_656 ?
N4 Co Cl3 90.15(13) . 2_656 ?
N1 Co Cl3 88.43(12) . 2_656 ?
N1 Co Cl3 91.57(12) 2_656 2_656 ?
Cl3 Co Cl3 180.0 . 2_656 ?
C4 O1 H1 109.5 . . ?
C1 N1 C2 102.9(5) . . ?
C1 N1 Co 127.5(4) . . ?
C2 N1 Co 129.5(4) . . ?
C17 N5 N6 108.7(5) . . ?
C17 N5 C19 131.0(5) . . ?
N6 N5 C19 120.0(5) . . ?
C20 O2 H2 109.5 . . ?
C17 N4 C18 100.8(5) . . ?
C17 N4 Co 131.0(4) . . ?
C18 N4 Co 127.7(4) . . ?
C1 N2 N3 110.3(5) . . ?
C1 N2 C3 128.9(5) . . ?
N3 N2 C3 120.6(5) . . ?
C2 N3 N2 101.3(5) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C13 C16 106.9(5) . . ?
C15 C13 C14 109.1(5) . . ?
C16 C13 C14 109.3(5) . . ?
C15 C13 C4 110.0(4) . . ?
C16 C13 C4 110.2(5) . . ?
C14 C13 C4 111.2(5) . . ?
C27 C28 C23 121.8(6) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
O1 C4 C3 102.7(4) . . ?
O1 C4 C5 111.5(4) . . ?
C3 C4 C5 110.3(5) . . ?
O1 C4 C13 109.8(4) . . ?
C3 C4 C13 109.6(4) . . ?
C5 C4 C13 112.5(4) . . ?
N2 C1 N1 110.2(5) . . ?
N2 C1 H1A 124.9 . . ?
N1 C1 H1A 124.9 . . ?
C5 C6 C7 113.6(5) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21A 106.9 . . ?
C20 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
C20 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
N2 C3 C4 114.6(4) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O2 C20 C21 106.6(5) . . ?
O2 C20 C19 106.3(5) . . ?
C21 C20 C19 111.3(5) . . ?
O2 C20 C29 106.0(4) . . ?
C21 C20 C29 116.3(5) . . ?
C19 C20 C29 109.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C7 C8 116.4(7) . . ?
C12 C7 C6 121.1(6) . . ?
C8 C7 C6 122.5(6) . . ?
N5 C19 C20 111.9(5) . . ?
N5 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C2 N1 115.4(5) . . ?
N3 C2 H2A 122.3 . . ?
N1 C2 H2A 122.3 . . ?
N4 C17 N5 112.8(5) . . ?
N4 C17 H17 123.6 . . ?
N5 C17 H17 123.6 . . ?
C18 N6 N5 102.1(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C18 N4 115.7(6) . . ?
N6 C18 H18 122.2 . . ?
N4 C18 H18 122.2 . . ?
C26 C27 C28 119.0(6) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C22 C21 110.6(5) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 116.4(6) . . ?
C24 C23 C22 122.5(6) . . ?
C28 C23 C22 121.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C29 C30 108.6(6) . . ?
C32 C29 C31 107.4(6) . . ?
C30 C29 C31 110.0(6) . . ?
C32 C29 C20 110.0(5) . . ?
C30 C29 C20 112.4(5) . . ?
C31 C29 C20 108.3(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 C25 123.2(7) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C7 C12 C11 120.9(8) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C27 C26 C25 121.4(7) . . ?
C27 C26 Cl2 119.5(6) . . ?
C25 C26 Cl2 119.1(6) . . ?
C6 C5 C4 117.8(5) . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C26 C25 C24 118.2(7) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 Cl1 120.5(9) . . ?
C9 C10 Cl1 119.7(8) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C33 O3 H3C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O4 H4 108.1 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
N4 Co N1 C1 69.0(5) 2_656 . . . ?
N4 Co N1 C1 -111.0(5) . . . . ?
N1 Co N1 C1 -101(100) 2_656 . . . ?
Cl3 Co N1 C1 -21.2(4) . . . . ?
Cl3 Co N1 C1 158.8(4) 2_656 . . . ?
N4 Co N1 C2 -116.2(5) 2_656 . . . ?
N4 Co N1 C2 63.8(5) . . . . ?
N1 Co N1 C2 74(100) 2_656 . . . ?
Cl3 Co N1 C2 153.7(5) . . . . ?
Cl3 Co N1 C2 -26.3(5) 2_656 . . . ?
N4 Co N4 C17 124(100) 2_656 . . . ?
N1 Co N4 C17 -66.8(5) . . . . ?
N1 Co N4 C17 113.2(5) 2_656 . . . ?
Cl3 Co N4 C17 -158.4(5) . . . . ?
Cl3 Co N4 C17 21.6(5) 2_656 . . . ?
N4 Co N4 C18 -45(100) 2_656 . . . ?
N1 Co N4 C18 124.0(5) . . . . ?
N1 Co N4 C18 -56.0(5) 2_656 . . . ?
Cl3 Co N4 C18 32.4(5) . . . . ?
Cl3 Co N4 C18 -147.6(5) 2_656 . . . ?
C1 N2 N3 C2 0.4(6) . . . . ?
C3 N2 N3 C2 175.5(5) . . . . ?
C15 C13 C4 O1 60.1(6) . . . . ?
C16 C13 C4 O1 -57.5(6) . . . . ?
C14 C13 C4 O1 -178.9(5) . . . . ?
C15 C13 C4 C3 172.2(5) . . . . ?
C16 C13 C4 C3 54.6(6) . . . . ?
C14 C13 C4 C3 -66.8(6) . . . . ?
C15 C13 C4 C5 -64.7(6) . . . . ?
C16 C13 C4 C5 177.6(5) . . . . ?
C14 C13 C4 C5 56.3(6) . . . . ?
N3 N2 C1 N1 0.0(6) . . . . ?
C3 N2 C1 N1 -174.5(5) . . . . ?
C2 N1 C1 N2 -0.5(6) . . . . ?
Co N1 C1 N2 175.5(3) . . . . ?
C1 N2 C3 C4 78.6(7) . . . . ?
N3 N2 C3 C4 -95.4(6) . . . . ?
O1 C4 C3 N2 -68.1(6) . . . . ?
C5 C4 C3 N2 50.8(6) . . . . ?
C13 C4 C3 N2 175.2(5) . . . . ?
C22 C21 C20 O2 -176.5(5) . . . . ?
C22 C21 C20 C19 -61.0(7) . . . . ?
C22 C21 C20 C29 65.6(7) . . . . ?
C5 C6 C7 C12 -73.5(8) . . . . ?
C5 C6 C7 C8 106.5(7) . . . . ?
C17 N5 C19 C20 -66.8(8) . . . . ?
N6 N5 C19 C20 106.6(6) . . . . ?
O2 C20 C19 N5 66.2(6) . . . . ?
C21 C20 C19 N5 -49.5(6) . . . . ?
C29 C20 C19 N5 -179.6(5) . . . . ?
N2 N3 C2 N1 -0.7(7) . . . . ?
C1 N1 C2 N3 0.8(7) . . . . ?
Co N1 C2 N3 -175.0(4) . . . . ?
C18 N4 C17 N5 -0.2(7) . . . . ?
Co N4 C17 N5 -171.5(4) . . . . ?
N6 N5 C17 N4 1.2(7) . . . . ?
C19 N5 C17 N4 175.2(5) . . . . ?
C17 N5 N6 C18 -1.6(7) . . . . ?
C19 N5 N6 C18 -176.4(5) . . . . ?
N5 N6 C18 N4 1.6(8) . . . . ?
C17 N4 C18 N6 -0.9(7) . . . . ?
Co N4 C18 N6 170.8(5) . . . . ?
C23 C28 C27 C26 -0.5(10) . . . . ?
C20 C21 C22 C23 170.6(6) . . . . ?
C27 C28 C23 C24 -0.3(10) . . . . ?
C27 C28 C23 C22 179.3(6) . . . . ?
C21 C22 C23 C24 97.4(8) . . . . ?
C21 C22 C23 C28 -82.1(7) . . . . ?
O2 C20 C29 C32 46.1(7) . . . . ?
C21 C20 C29 C32 164.3(5) . . . . ?
C19 C20 C29 C32 -68.3(7) . . . . ?
O2 C20 C29 C30 167.3(5) . . . . ?
C21 C20 C29 C30 -74.5(7) . . . . ?
C19 C20 C29 C30 52.9(7) . . . . ?
O2 C20 C29 C31 -71.0(6) . . . . ?
C21 C20 C29 C31 47.2(7) . . . . ?
C19 C20 C29 C31 174.6(5) . . . . ?
C28 C23 C24 C25 1.2(12) . . . . ?
C22 C23 C24 C25 -178.4(7) . . . . ?
C8 C7 C12 C11 3.4(12) . . . . ?
C6 C7 C12 C11 -176.5(7) . . . . ?
C28 C27 C26 C25 0.6(11) . . . . ?
C28 C27 C26 Cl2 -179.4(5) . . . . ?
C7 C6 C5 C4 176.9(5) . . . . ?
O1 C4 C5 C6 26.2(7) . . . . ?
C3 C4 C5 C6 -87.2(6) . . . . ?
C13 C4 C5 C6 150.1(5) . . . . ?
C27 C26 C25 C24 0.2(12) . . . . ?
Cl2 C26 C25 C24 -179.8(6) . . . . ?
C23 C24 C25 C26 -1.2(13) . . . . ?
C11 C10 C9 C8 -1.3(15) . . . . ?
Cl1 C10 C9 C8 -177.2(7) . . . . ?
C10 C9 C8 C7 2.3(14) . . . . ?
C12 C7 C8 C9 -3.3(12) . . . . ?
C6 C7 C8 C9 176.6(7) . . . . ?
C9 C10 C11 C12 1.4(14) . . . . ?
Cl1 C10 C11 C12 177.4(7) . . . . ?
C7 C12 C11 C10 -2.6(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
O3 H3C Cl3 0.82 2.33 3.115(5) 161.2 2_556
O1 H1 Cl3 0.82 2.50 3.290(4) 163.5 2_556
O2 H2 O3 0.82 1.93 2.735(7) 165.7 1_655
O4 H4 O2 0.82 2.41 2.848(10) 114.7 .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 934446'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Cl6 N12 Ni O8'
_chemical_formula_weight         1489.04

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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.350(3)
_cell_length_b                   14.154(4)
_cell_length_c                   15.270(4)
_cell_angle_alpha                92.110(6)
_cell_angle_beta                 95.644(6)
_cell_angle_gamma                101.787(5)
_cell_volume                     1965.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1180
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      19.23

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9918
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1693
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6914
_reflns_number_gt                2733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0977P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.0000 0.5000 0.5000 0.0493(4) Uani 1 2 d S . .
Cl1 Cl -0.2200(3) 0.80531(17) 0.04904(19) 0.1064(9) Uani 1 1 d . . .
Cl3 Cl 0.25904(18) 0.59266(14) 0.50679(11) 0.0625(6) Uani 1 1 d . . .
Cl2 Cl 0.0821(4) -0.0492(2) 0.19885(18) 0.1435(13) Uani 1 1 d . . .
O2 O 0.5066(5) 0.3677(3) 0.6396(3) 0.0610(13) Uani 1 1 d . . .
H2 H 0.5622 0.3635 0.6020 0.092 Uiso 1 1 calc R . .
N2 N -0.0018(6) 0.3263(4) 0.2685(4) 0.0586(16) Uani 1 1 d . . .
O1 O -0.3065(6) 0.2220(3) 0.2362(3) 0.0638(13) Uani 1 1 d . . .
H1 H -0.3395 0.2692 0.2498 0.096 Uiso 1 1 calc R . .
N5 N 0.1975(6) 0.3148(4) 0.6597(4) 0.0548(15) Uani 1 1 d . . .
N1 N 0.0289(6) 0.4270(4) 0.3844(4) 0.0555(15) Uani 1 1 d . . .
N4 N 0.0669(6) 0.3925(4) 0.5748(4) 0.0534(15) Uani 1 1 d . . .
C19 C 0.3180(7) 0.2890(5) 0.7154(4) 0.0572(19) Uani 1 1 d . . .
H19A H 0.2799 0.2308 0.7445 0.069 Uiso 1 1 calc R . .
H19B H 0.3552 0.3403 0.7607 0.069 Uiso 1 1 calc R . .
C20 C 0.4448(7) 0.2718(5) 0.6660(4) 0.0518(18) Uani 1 1 d . . .
N6 N 0.0786(7) 0.2460(4) 0.6248(4) 0.0660(17) Uani 1 1 d . . .
C29 C 0.5598(8) 0.2356(5) 0.7310(5) 0.0582(19) Uani 1 1 d . . .
C4 C -0.2167(8) 0.2442(5) 0.1650(5) 0.0573(19) Uani 1 1 d . . .
N3 N 0.0977(7) 0.4056(5) 0.2481(4) 0.077(2) Uani 1 1 d . . .
C17 C 0.1885(8) 0.4014(5) 0.6281(5) 0.0574(19) Uani 1 1 d . . .
H17 H 0.2577 0.4585 0.6419 0.069 Uiso 1 1 calc R . .
C26 C 0.1602(13) 0.0314(7) 0.2879(6) 0.088(3) Uani 1 1 d . . .
C22 C 0.3456(9) 0.2434(6) 0.4980(5) 0.073(2) Uani 1 1 d . . .
H22A H 0.2752 0.2833 0.5080 0.088 Uiso 1 1 calc R . .
H22B H 0.4320 0.2847 0.4793 0.088 Uiso 1 1 calc R . .
C2 C 0.1114(8) 0.4625(6) 0.3190(5) 0.068(2) Uani 1 1 d . . .
H2A H 0.1733 0.5233 0.3248 0.081 Uiso 1 1 calc R . .
C12 C -0.0798(9) 0.5690(6) 0.1167(5) 0.071(2) Uani 1 1 d . . .
H12 H -0.0108 0.5536 0.1588 0.085 Uiso 1 1 calc R . .
C5 C -0.2364(8) 0.3442(5) 0.1346(5) 0.0591(19) Uani 1 1 d . . .
H5A H -0.3396 0.3384 0.1143 0.071 Uiso 1 1 calc R . .
H5B H -0.2146 0.3887 0.1862 0.071 Uiso 1 1 calc R . .
C7 C -0.1651(9) 0.4960(6) 0.0585(5) 0.069(2) Uani 1 1 d . . .
C6 C -0.1485(9) 0.3914(5) 0.0632(5) 0.069(2) Uani 1 1 d . . .
H6A H -0.1839 0.3566 0.0067 0.083 Uiso 1 1 calc R . .
H6B H -0.0456 0.3893 0.0766 0.083 Uiso 1 1 calc R . .
C18 C 0.0038(8) 0.2976(5) 0.5752(5) 0.064(2) Uani 1 1 d . . .
H18 H -0.0858 0.2707 0.5428 0.076 Uiso 1 1 calc R . .
C32 C 0.6072(9) 0.3063(6) 0.8118(5) 0.079(2) Uani 1 1 d . . .
H32A H 0.5286 0.3005 0.8485 0.118 Uiso 1 1 calc R . .
H32B H 0.6305 0.3712 0.7931 0.118 Uiso 1 1 calc R . .
H32C H 0.6922 0.2916 0.8445 0.118 Uiso 1 1 calc R . .
C3 C -0.0586(8) 0.2472(5) 0.2037(5) 0.062(2) Uani 1 1 d . . .
H3A H -0.0544 0.1868 0.2309 0.074 Uiso 1 1 calc R . .
H3B H 0.0039 0.2527 0.1563 0.074 Uiso 1 1 calc R . .
C28 C 0.1410(10) 0.1106(7) 0.4236(6) 0.096(3) Uani 1 1 d . . .
H28 H 0.0853 0.1174 0.4697 0.116 Uiso 1 1 calc R . .
C11 C -0.0960(9) 0.6641(6) 0.1129(5) 0.071(2) Uani 1 1 d . . .
H11 H -0.0368 0.7119 0.1514 0.086 Uiso 1 1 calc R . .
C13 C -0.2693(9) 0.1574(5) 0.0933(5) 0.067(2) Uani 1 1 d . . .
C23 C 0.2797(9) 0.1678(6) 0.4258(5) 0.066(2) Uani 1 1 d . . .
C1 C -0.0388(8) 0.3415(6) 0.3480(5) 0.0584(19) Uani 1 1 d . . .
H1A H -0.1050 0.2971 0.3754 0.070 Uiso 1 1 calc R . .
C9 C -0.2850(10) 0.6174(7) -0.0047(6) 0.097(3) Uani 1 1 d . . .
H9 H -0.3554 0.6333 -0.0456 0.116 Uiso 1 1 calc R . .
C27 C 0.0821(10) 0.0429(8) 0.3544(7) 0.100(3) Uani 1 1 d . . .
H27 H -0.0121 0.0056 0.3545 0.119 Uiso 1 1 calc R . .
C10 C -0.1982(10) 0.6868(6) 0.0531(6) 0.072(2) Uani 1 1 d . . .
C25 C 0.2964(15) 0.0841(8) 0.2868(6) 0.109(3) Uani 1 1 d . . .
H25 H 0.3500 0.0752 0.2401 0.131 Uiso 1 1 calc R . .
C31 C 0.4985(9) 0.1357(5) 0.7624(5) 0.078(2) Uani 1 1 d . . .
H31A H 0.5727 0.1158 0.8011 0.117 Uiso 1 1 calc R . .
H31B H 0.4694 0.0902 0.7125 0.117 Uiso 1 1 calc R . .
H31C H 0.4148 0.1384 0.7934 0.117 Uiso 1 1 calc R . .
C30 C 0.6990(8) 0.2331(6) 0.6853(5) 0.083(3) Uani 1 1 d . . .
H30A H 0.7371 0.2960 0.6656 0.124 Uiso 1 1 calc R . .
H30B H 0.6748 0.1870 0.6357 0.124 Uiso 1 1 calc R . .
H30C H 0.7717 0.2147 0.7263 0.124 Uiso 1 1 calc R . .
C16 C -0.2862(11) 0.0602(5) 0.1383(6) 0.097(3) Uani 1 1 d . . .
H16A H -0.3143 0.0077 0.0942 0.146 Uiso 1 1 calc R . .
H16B H -0.3604 0.0562 0.1780 0.146 Uiso 1 1 calc R . .
H16C H -0.1944 0.0563 0.1705 0.146 Uiso 1 1 calc R . .
C21 C 0.3892(8) 0.1997(5) 0.5852(4) 0.062(2) Uani 1 1 d . . .
H21A H 0.4655 0.1645 0.5754 0.075 Uiso 1 1 calc R . .
H21B H 0.3046 0.1532 0.5997 0.075 Uiso 1 1 calc R . .
C8 C -0.2663(11) 0.5244(7) -0.0011(6) 0.098(3) Uani 1 1 d . . .
H8 H -0.3251 0.4778 -0.0410 0.118 Uiso 1 1 calc R . .
C14 C -0.4219(9) 0.1621(6) 0.0486(6) 0.094(3) Uani 1 1 d . . .
H14A H -0.4126 0.2125 0.0080 0.141 Uiso 1 1 calc R . .
H14B H -0.4830 0.1753 0.0926 0.141 Uiso 1 1 calc R . .
H14C H -0.4656 0.1013 0.0174 0.141 Uiso 1 1 calc R . .
C15 C -0.1661(11) 0.1549(6) 0.0239(6) 0.103(3) Uani 1 1 d . . .
H15A H -0.2086 0.1038 -0.0198 0.154 Uiso 1 1 calc R . .
H15B H -0.0742 0.1438 0.0507 0.154 Uiso 1 1 calc R . .
H15C H -0.1497 0.2156 -0.0035 0.154 Uiso 1 1 calc R . .
C24 C 0.3572(10) 0.1518(7) 0.3548(6) 0.093(3) Uani 1 1 d . . .
H24 H 0.4520 0.1876 0.3533 0.111 Uiso 1 1 calc R . .
O3 O 0.5858(7) 0.3710(5) 0.3035(4) 0.0917(18) Uani 1 1 d . . .
H3 H 0.6124 0.3808 0.3564 0.138 Uiso 1 1 calc R . .
C33 C 0.4494(12) 0.3943(8) 0.2850(8) 0.132(4) Uani 1 1 d . . .
H33A H 0.4196 0.4195 0.3379 0.198 Uiso 1 1 calc R . .
H33B H 0.3787 0.3374 0.2624 0.198 Uiso 1 1 calc R . .
H33C H 0.4555 0.4422 0.2418 0.198 Uiso 1 1 calc R . .
C34 C 0.6933(18) 0.0782(11) 0.4480(10) 0.194(7) Uani 1 1 d . . .
H34B H 0.6339 0.1138 0.4781 0.291 Uiso 1 1 calc R . .
H34C H 0.7627 0.0582 0.4901 0.291 Uiso 1 1 calc R . .
H34A H 0.6315 0.0222 0.4166 0.291 Uiso 1 1 calc R . .
O4 O 0.7625(14) 0.1320(12) 0.3933(9) 0.250(7) Uani 1 1 d D . .
H4 H 0.7218 0.1172 0.3433 0.375 Uiso 1 1 calc RD . .


_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 N1 2.080(6) 2_566 ?
Ni N1 2.080(6) . ?
Ni N4 2.094(5) 2_566 ?
Ni N4 2.094(5) . ?
Ni Cl3 2.4979(18) . ?
Ni Cl3 2.4979(18) 2_566 ?
Cl1 C10 1.732(8) . ?
Cl2 C26 1.742(9) . ?
O2 C20 1.450(7) . ?
O2 H2 0.8200 . ?
N2 C1 1.317(8) . ?
N2 N3 1.370(8) . ?
N2 C3 1.444(8) . ?
O1 C4 1.444(8) . ?
O1 H1 0.8200 . ?
N5 C17 1.349(8) . ?
N5 N6 1.367(7) . ?
N5 C19 1.459(8) . ?
N1 C1 1.320(8) . ?
N1 C2 1.369(9) . ?
N4 C17 1.313(8) . ?
N4 C18 1.353(8) . ?
C19 C20 1.520(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.550(9) . ?
C20 C29 1.567(9) . ?
N6 C18 1.320(8) . ?
C29 C31 1.527(9) . ?
C29 C32 1.530(9) . ?
C29 C30 1.541(10) . ?
C4 C3 1.529(9) . ?
C4 C5 1.545(9) . ?
C4 C13 1.582(9) . ?
N3 C2 1.306(9) . ?
C17 H17 0.9300 . ?
C26 C27 1.332(12) . ?
C26 C25 1.340(13) . ?
C22 C23 1.500(10) . ?
C22 C21 1.542(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 H2A 0.9300 . ?
C12 C11 1.387(10) . ?
C12 C7 1.396(10) . ?
C12 H12 0.9300 . ?
C5 C6 1.522(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.378(11) . ?
C7 C6 1.523(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 H18 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C28 C23 1.378(11) . ?
C28 C27 1.390(11) . ?
C28 H28 0.9300 . ?
C11 C10 1.352(10) . ?
C11 H11 0.9300 . ?
C13 C15 1.506(11) . ?
C13 C14 1.535(10) . ?
C13 C16 1.546(10) . ?
C23 C24 1.398(11) . ?
C1 H1A 0.9300 . ?
C9 C8 1.365(11) . ?
C9 C10 1.367(11) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C25 C24 1.380(12) . ?
C25 H25 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 H8 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24 0.9300 . ?
O3 C33 1.388(10) . ?
O3 H3 0.8200 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O4 1.284(14) . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A 0.9600 . ?
O4 H4 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni N1 180.000(1) 2_566 . ?
N1 Ni N4 90.5(2) 2_566 2_566 ?
N1 Ni N4 89.5(2) . 2_566 ?
N1 Ni N4 89.5(2) 2_566 . ?
N1 Ni N4 90.5(2) . . ?
N4 Ni N4 180.0(3) 2_566 . ?
N1 Ni Cl3 90.68(16) 2_566 . ?
N1 Ni Cl3 89.32(16) . . ?
N4 Ni Cl3 88.85(15) 2_566 . ?
N4 Ni Cl3 91.15(15) . . ?
N1 Ni Cl3 89.32(16) 2_566 2_566 ?
N1 Ni Cl3 90.68(16) . 2_566 ?
N4 Ni Cl3 91.15(15) 2_566 2_566 ?
N4 Ni Cl3 88.85(15) . 2_566 ?
Cl3 Ni Cl3 180.0 . 2_566 ?
C20 O2 H2 109.5 . . ?
C1 N2 N3 109.1(6) . . ?
C1 N2 C3 130.2(7) . . ?
N3 N2 C3 120.5(6) . . ?
C4 O1 H1 109.5 . . ?
C17 N5 N6 110.0(6) . . ?
C17 N5 C19 128.6(6) . . ?
N6 N5 C19 121.2(6) . . ?
C1 N1 C2 100.8(6) . . ?
C1 N1 Ni 130.9(5) . . ?
C2 N1 Ni 127.7(5) . . ?
C17 N4 C18 103.7(6) . . ?
C17 N4 Ni 126.9(5) . . ?
C18 N4 Ni 129.2(5) . . ?
N5 C19 C20 114.2(5) . . ?
N5 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N5 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O2 C20 C19 102.7(5) . . ?
O2 C20 C21 111.5(5) . . ?
C19 C20 C21 111.1(6) . . ?
O2 C20 C29 110.1(5) . . ?
C19 C20 C29 109.3(5) . . ?
C21 C20 C29 111.6(5) . . ?
C18 N6 N5 101.7(6) . . ?
C31 C29 C32 108.4(6) . . ?
C31 C29 C30 109.7(6) . . ?
C32 C29 C30 106.8(6) . . ?
C31 C29 C20 112.1(6) . . ?
C32 C29 C20 110.2(6) . . ?
C30 C29 C20 109.5(6) . . ?
O1 C4 C3 106.1(6) . . ?
O1 C4 C5 106.8(5) . . ?
C3 C4 C5 111.5(6) . . ?
O1 C4 C13 106.1(6) . . ?
C3 C4 C13 110.2(6) . . ?
C5 C4 C13 115.4(6) . . ?
C2 N3 N2 102.0(6) . . ?
N4 C17 N5 109.6(6) . . ?
N4 C17 H17 125.2 . . ?
N5 C17 H17 125.2 . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 Cl2 119.8(10) . . ?
C25 C26 Cl2 119.4(10) . . ?
C23 C22 C21 112.7(6) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N3 C2 N1 115.8(7) . . ?
N3 C2 H2A 122.1 . . ?
N1 C2 H2A 122.1 . . ?
C11 C12 C7 121.4(8) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5A 107.3 . . ?
C4 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
C4 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C8 C7 C12 115.8(8) . . ?
C8 C7 C6 122.8(8) . . ?
C12 C7 C6 121.4(7) . . ?
C5 C6 C7 109.2(6) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N6 C18 N4 115.1(6) . . ?
N6 C18 H18 122.4 . . ?
N4 C18 H18 122.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C3 C4 113.3(6) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C23 C28 C27 121.8(8) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C10 C11 C12 119.7(8) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C15 C13 C14 109.3(7) . . ?
C15 C13 C16 107.4(7) . . ?
C14 C13 C16 106.7(7) . . ?
C15 C13 C4 114.1(6) . . ?
C14 C13 C4 109.2(6) . . ?
C16 C13 C4 109.8(6) . . ?
C28 C23 C24 115.5(8) . . ?
C28 C23 C22 123.4(8) . . ?
C24 C23 C22 121.1(8) . . ?
N2 C1 N1 112.3(7) . . ?
N2 C1 H1A 123.9 . . ?
N1 C1 H1A 123.9 . . ?
C8 C9 C10 118.8(8) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C26 C27 C28 120.1(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C11 C10 C9 120.8(8) . . ?
C11 C10 Cl1 119.8(7) . . ?
C9 C10 Cl1 119.4(7) . . ?
C26 C25 C24 120.1(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C20 116.5(6) . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C9 C8 C7 123.4(9) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 C23 121.6(9) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C33 O3 H3 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
C34 O4 H4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni N1 C1 10(100) 2_566 . . . ?
N4 Ni N1 C1 -115.8(6) 2_566 . . . ?
N4 Ni N1 C1 64.2(6) . . . . ?
Cl3 Ni N1 C1 155.3(6) . . . . ?
Cl3 Ni N1 C1 -24.7(6) 2_566 . . . ?
N1 Ni N1 C2 -180(100) 2_566 . . . ?
N4 Ni N1 C2 54.0(6) 2_566 . . . ?
N4 Ni N1 C2 -126.0(6) . . . . ?
Cl3 Ni N1 C2 -34.8(6) . . . . ?
Cl3 Ni N1 C2 145.2(6) 2_566 . . . ?
N1 Ni N4 C17 -68.6(6) 2_566 . . . ?
N1 Ni N4 C17 111.4(6) . . . . ?
N4 Ni N4 C17 -166(100) 2_566 . . . ?
Cl3 Ni N4 C17 22.1(6) . . . . ?
Cl3 Ni N4 C17 -157.9(6) 2_566 . . . ?
N1 Ni N4 C18 117.1(6) 2_566 . . . ?
N1 Ni N4 C18 -62.9(6) . . . . ?
N4 Ni N4 C18 20(100) 2_566 . . . ?
Cl3 Ni N4 C18 -152.2(6) . . . . ?
Cl3 Ni N4 C18 27.8(6) 2_566 . . . ?
C17 N5 C19 C20 -79.4(9) . . . . ?
N6 N5 C19 C20 93.9(8) . . . . ?
N5 C19 C20 O2 68.2(7) . . . . ?
N5 C19 C20 C21 -51.2(8) . . . . ?
N5 C19 C20 C29 -174.9(6) . . . . ?
C17 N5 N6 C18 -1.2(7) . . . . ?
C19 N5 N6 C18 -175.7(6) . . . . ?
O2 C20 C29 C31 178.7(6) . . . . ?
C19 C20 C29 C31 66.6(8) . . . . ?
C21 C20 C29 C31 -56.8(8) . . . . ?
O2 C20 C29 C32 58.0(7) . . . . ?
C19 C20 C29 C32 -54.2(7) . . . . ?
C21 C20 C29 C32 -177.6(6) . . . . ?
O2 C20 C29 C30 -59.2(7) . . . . ?
C19 C20 C29 C30 -171.4(6) . . . . ?
C21 C20 C29 C30 65.2(7) . . . . ?
C1 N2 N3 C2 -0.1(8) . . . . ?
C3 N2 N3 C2 174.7(6) . . . . ?
C18 N4 C17 N5 -0.3(8) . . . . ?
Ni N4 C17 N5 -175.7(4) . . . . ?
N6 N5 C17 N4 1.0(8) . . . . ?
C19 N5 C17 N4 174.9(6) . . . . ?
N2 N3 C2 N1 0.0(9) . . . . ?
C1 N1 C2 N3 0.1(9) . . . . ?
Ni N1 C2 N3 -172.1(5) . . . . ?
O1 C4 C5 C6 176.4(6) . . . . ?
C3 C4 C5 C6 60.9(9) . . . . ?
C13 C4 C5 C6 -65.9(9) . . . . ?
C11 C12 C7 C8 -0.9(12) . . . . ?
C11 C12 C7 C6 -179.4(7) . . . . ?
C4 C5 C6 C7 -168.9(6) . . . . ?
C8 C7 C6 C5 -96.2(9) . . . . ?
C12 C7 C6 C5 82.1(9) . . . . ?
N5 N6 C18 N4 1.1(8) . . . . ?
C17 N4 C18 N6 -0.5(9) . . . . ?
Ni N4 C18 N6 174.8(5) . . . . ?
C1 N2 C3 C4 68.3(10) . . . . ?
N3 N2 C3 C4 -105.3(8) . . . . ?
O1 C4 C3 N2 -66.8(7) . . . . ?
C5 C4 C3 N2 49.1(8) . . . . ?
C13 C4 C3 N2 178.7(6) . . . . ?
C7 C12 C11 C10 1.4(13) . . . . ?
O1 C4 C13 C15 -166.1(6) . . . . ?
C3 C4 C13 C15 -51.6(9) . . . . ?
C5 C4 C13 C15 75.8(9) . . . . ?
O1 C4 C13 C14 71.3(7) . . . . ?
C3 C4 C13 C14 -174.2(6) . . . . ?
C5 C4 C13 C14 -46.8(9) . . . . ?
O1 C4 C13 C16 -45.5(8) . . . . ?
C3 C4 C13 C16 69.0(8) . . . . ?
C5 C4 C13 C16 -163.6(7) . . . . ?
C27 C28 C23 C24 -1.1(13) . . . . ?
C27 C28 C23 C22 178.3(8) . . . . ?
C21 C22 C23 C28 72.4(10) . . . . ?
C21 C22 C23 C24 -108.2(9) . . . . ?
N3 N2 C1 N1 0.2(8) . . . . ?
C3 N2 C1 N1 -174.0(6) . . . . ?
C2 N1 C1 N2 -0.2(8) . . . . ?
Ni N1 C1 N2 171.7(4) . . . . ?
C25 C26 C27 C28 0.3(16) . . . . ?
Cl2 C26 C27 C28 -176.8(7) . . . . ?
C23 C28 C27 C26 0.4(15) . . . . ?
C12 C11 C10 C9 -0.8(13) . . . . ?
C12 C11 C10 Cl1 179.3(6) . . . . ?
C8 C9 C10 C11 -0.2(15) . . . . ?
C8 C9 C10 Cl1 179.7(8) . . . . ?
C27 C26 C25 C24 -0.4(16) . . . . ?
Cl2 C26 C25 C24 176.8(7) . . . . ?
C23 C22 C21 C20 -174.5(6) . . . . ?
O2 C20 C21 C22 -25.4(8) . . . . ?
C19 C20 C21 C22 88.6(7) . . . . ?
C29 C20 C21 C22 -149.0(6) . . . . ?
C10 C9 C8 C7 0.6(16) . . . . ?
C12 C7 C8 C9 -0.1(14) . . . . ?
C6 C7 C8 C9 178.3(9) . . . . ?
C26 C25 C24 C23 -0.4(15) . . . . ?
C28 C23 C24 C25 1.1(13) . . . . ?
C22 C23 C24 C25 -178.3(8) . . . . ?

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
O4 H4 O1 0.82 2.28 2.837(11) 125.7 1_655
O1 H1 O3 0.82 1.92 2.725(7) 169.2 1_455
O3 H3 Cl3 0.82 2.28 3.086(6) 166.1 2_666
O2 H2 Cl3 0.82 2.48 3.266(5) 161.8 2_666

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.074
