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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 974799'
_audit_update_record             
;
2013-12-02 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 Cl2 N2 Ni O2'
_chemical_formula_weight         666.26

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.0438(8)
_cell_length_b                   19.4513(18)
_cell_length_c                   18.1240(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8170(10)
_cell_angle_gamma                90.00
_cell_volume                     3165.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4423
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.96

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_process_details   ?

_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24012
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5882
_reflns_number_gt                3926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1038P)²+6.8624P] 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         5882
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9610(5) 0.6820(2) 0.8291(3) 0.0447(11) Uani 1 1 d . . .
C2 C 1.0980(5) 0.7079(3) 0.8579(3) 0.0560(13) Uani 1 1 d . . .
H2 H 1.1111 0.7547 0.8671 0.067 Uiso 1 1 calc R . .
C3 C 1.2154(6) 0.6622(4) 0.8726(4) 0.0755(18) Uani 1 1 d . . .
H3 H 1.3089 0.6790 0.8908 0.091 Uiso 1 1 calc R . .
C4 C 1.1976(7) 0.5927(4) 0.8611(4) 0.0795(19) Uani 1 1 d . . .
H4 H 1.2780 0.5632 0.8725 0.095 Uiso 1 1 calc R . .
C5 C 1.0611(7) 0.5669(3) 0.8329(4) 0.0706(17) Uani 1 1 d . . .
H5 H 1.0486 0.5199 0.8248 0.085 Uiso 1 1 calc R . .
C6 C 0.9423(6) 0.6117(3) 0.8165(3) 0.0508(12) Uani 1 1 d . . .
C7 C 0.7910(6) 0.5989(3) 0.7813(3) 0.0513(12) Uani 1 1 d . . .
C8 C 0.7224(8) 0.5383(3) 0.7567(4) 0.0733(17) Uani 1 1 d . . .
H8 H 0.7731 0.4966 0.7620 0.088 Uiso 1 1 calc R . .
C9 C 0.5762(9) 0.5410(4) 0.7237(4) 0.092(2) Uani 1 1 d . . .
H9 H 0.5282 0.5007 0.7069 0.110 Uiso 1 1 calc R . .
C10 C 0.5014(7) 0.6023(4) 0.7156(4) 0.0791(19) Uani 1 1 d . . .
H10 H 0.4032 0.6030 0.6935 0.095 Uiso 1 1 calc R . .
C11 C 0.5694(6) 0.6630(3) 0.7396(3) 0.0578(14) Uani 1 1 d . . .
H11 H 0.5184 0.7045 0.7333 0.069 Uiso 1 1 calc R . .
C12 C 0.7147(5) 0.6610(2) 0.7732(3) 0.0436(11) Uani 1 1 d . . .
C13 C 0.8912(6) 0.7783(3) 0.6955(3) 0.0529(13) Uani 1 1 d . . .
C14 C 1.0037(9) 0.7235(4) 0.6829(4) 0.095(2) Uani 1 1 d . . .
H14A H 1.0844 0.7248 0.7224 0.143 Uiso 1 1 calc R . .
H14B H 1.0415 0.7315 0.6363 0.143 Uiso 1 1 calc R . .
H14C H 0.9569 0.6791 0.6819 0.143 Uiso 1 1 calc R . .
C15 C 0.8737(7) 0.8298(3) 0.6404(3) 0.0612(15) Uani 1 1 d . . .
H15 H 0.9449 0.8318 0.6074 0.073 Uiso 1 1 calc R . .
C16 C 0.7621(6) 0.8767(3) 0.6313(3) 0.0577(14) Uani 1 1 d . . .
C17 C 0.7511(9) 0.9281(4) 0.5682(4) 0.098(2) Uani 1 1 d . . .
H17A H 0.6513 0.9283 0.5433 0.147 Uiso 1 1 calc R . .
H17B H 0.8191 0.9154 0.5336 0.147 Uiso 1 1 calc R . .
H17C H 0.7760 0.9731 0.5876 0.147 Uiso 1 1 calc R . .
C18 C 0.8692(5) 0.7973(3) 0.9222(3) 0.0457(11) Uani 1 1 d . . .
C19 C 0.9198(6) 0.8621(3) 0.9044(3) 0.0589(14) Uani 1 1 d . . .
H19 H 0.8821 0.8840 0.8605 0.071 Uiso 1 1 calc R . .
C20 C 1.0286(7) 0.8931(4) 0.9543(4) 0.086(2) Uani 1 1 d . . .
H20 H 1.0637 0.9366 0.9441 0.103 Uiso 1 1 calc R . .
C21 C 1.0849(8) 0.8596(5) 1.0191(5) 0.099(3) Uani 1 1 d . . .
H21 H 1.1600 0.8804 1.0509 0.119 Uiso 1 1 calc R . .
C22 C 1.0334(7) 0.7973(5) 1.0372(4) 0.089(2) Uani 1 1 d . . .
H22 H 1.0709 0.7759 1.0814 0.107 Uiso 1 1 calc R . .
C23 C 0.9235(6) 0.7658(3) 0.9886(3) 0.0594(14) Uani 1 1 d . . .
C24 C 0.8425(6) 0.7016(3) 0.9960(3) 0.0556(14) Uani 1 1 d . . .
C25 C 0.8468(9) 0.6533(5) 1.0543(4) 0.087(2) Uani 1 1 d . . .
H25 H 0.9163 0.6579 1.0961 0.105 Uiso 1 1 calc R . .
C26 C 0.7484(10) 0.6000(4) 1.0489(4) 0.095(3) Uani 1 1 d . . .
H26 H 0.7513 0.5680 1.0872 0.114 Uiso 1 1 calc R . .
C27 C 0.6454(8) 0.5932(3) 0.9877(4) 0.077(2) Uani 1 1 d . . .
H27 H 0.5778 0.5570 0.9855 0.093 Uiso 1 1 calc R . .
C28 C 0.6397(6) 0.6387(3) 0.9293(3) 0.0545(13) Uani 1 1 d . . .
H28 H 0.5708 0.6326 0.8875 0.065 Uiso 1 1 calc R . .
C29 C 0.7377(5) 0.6934(3) 0.9336(3) 0.0446(11) Uani 1 1 d . . .
C30 C 0.8141(5) 0.7200(2) 0.8068(2) 0.0395(10) Uani 1 1 d . . .
C31 C 0.7539(5) 0.7516(2) 0.8778(2) 0.0370(10) Uani 1 1 d . . .
C32 C 0.5280(6) 0.7943(3) 0.9740(3) 0.0571(14) Uani 1 1 d . . .
H32A H 0.5021 0.7471 0.9810 0.086 Uiso 1 1 calc R . .
H32B H 0.4607 0.8236 0.9966 0.086 Uiso 1 1 calc R . .
H32C H 0.6280 0.8024 0.9965 0.086 Uiso 1 1 calc R . .
C33 C 0.5173(5) 0.8097(2) 0.8922(3) 0.0435(11) Uani 1 1 d . . .
C34 C 0.3885(5) 0.8459(3) 0.8639(3) 0.0510(12) Uani 1 1 d . . .
H34 H 0.3146 0.8511 0.8951 0.061 Uiso 1 1 calc R . .
C35 C 0.3623(5) 0.8743(3) 0.7946(3) 0.0535(13) Uani 1 1 d . . .
C36 C 0.2175(6) 0.9099(4) 0.7690(4) 0.081(2) Uani 1 1 d . . .
H36A H 0.2374 0.9544 0.7498 0.121 Uiso 1 1 calc R . .
H36B H 0.1607 0.9148 0.8102 0.121 Uiso 1 1 calc R . .
H36C H 0.1620 0.8830 0.7308 0.121 Uiso 1 1 calc R . .
N1 N 0.8099(4) 0.77760(19) 0.75211(19) 0.0397(9) Uani 1 1 d . . .
N2 N 0.6197(4) 0.79093(19) 0.84906(19) 0.0375(8) Uani 1 1 d . . .
Ni1 Ni 0.63804(6) 0.83070(3) 0.75643(3) 0.0399(2) Uani 1 1 d . . .
O1 O 0.6566(4) 0.8809(2) 0.67213(19) 0.0604(10) Uani 1 1 d . . .
O2 O 0.4566(4) 0.8751(2) 0.74715(19) 0.0594(10) Uani 1 1 d . . .
Cl2 Cl 0.6089(11) 0.9852(6) -0.0200(7) 0.428(5) Uiso 1 1 d . . .
Cl1 Cl 0.5163(18) 0.9700(7) 0.1046(8) 0.518(7) Uiso 1 1 d . . .
C37 C 0.670(2) 0.9552(11) 0.0647(13) 0.270(9) Uiso 1 1 d . . .
H37A H 0.6949 0.9067 0.0640 0.324 Uiso 1 1 calc R . .
H37B H 0.7549 0.9811 0.0881 0.324 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
C1 C6 1.395(7) . ?
C1 C2 1.381(7) . ?
C1 C30 1.532(6) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.460(7) . ?
C7 C8 1.382(8) . ?
C7 C12 1.390(7) . ?
C8 C9 1.386(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C30 1.538(6) . ?
C13 N1 1.331(6) . ?
C13 C15 1.410(7) . ?
C13 C14 1.511(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.355(8) . ?
C15 H15 0.9300 . ?
C16 O1 1.277(6) . ?
C16 C17 1.513(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.392(8) . ?
C18 C23 1.388(7) . ?
C18 C31 1.526(6) . ?
C19 C20 1.393(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.462(8) . ?
C24 C29 1.396(7) . ?
C24 C25 1.409(9) . ?
C25 C26 1.363(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(7) . ?
C28 H28 0.9300 . ?
C29 C31 1.536(6) . ?
C30 N1 1.494(6) . ?
C30 C31 1.580(6) . ?
C31 N2 1.477(5) . ?
C32 C33 1.503(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N2 1.332(6) . ?
C33 C34 1.406(7) . ?
C34 C35 1.367(7) . ?
C34 H34 0.9300 . ?
C35 O2 1.281(6) . ?
C35 C36 1.505(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 Ni1 1.876(4) . ?
N2 Ni1 1.874(3) . ?
Ni1 O1 1.837(3) . ?
Ni1 O2 1.844(3) . ?
Cl2 C37 1.673(18) . ?
Cl2 Cl1 1.996(15) 3_675 ?
Cl2 Cl2 2.253(18) 3_675 ?
Cl1 C37 1.67(2) . ?
Cl1 Cl2 1.996(15) 3_675 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

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
C6 C1 C2 120.4(5) . . ?
C6 C1 C30 110.2(4) . . ?
C2 C1 C30 129.4(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C7 130.4(5) . . ?
C1 C6 C7 109.1(4) . . ?
C8 C7 C12 120.6(5) . . ?
C8 C7 C6 130.4(5) . . ?
C12 C7 C6 109.0(4) . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 C30 129.3(5) . . ?
C7 C12 C30 110.3(4) . . ?
N1 C13 C15 121.9(5) . . ?
N1 C13 C14 123.5(5) . . ?
C15 C13 C14 114.6(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 . . ?
C16 C15 C13 125.7(5) . . ?
C16 C15 H15 117.2 . . ?
C13 C15 H15 117.2 . . ?
O1 C16 C15 124.7(5) . . ?
O1 C16 C17 114.2(5) . . ?
C15 C16 C17 121.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.6(5) . . ?
C19 C18 C31 129.0(4) . . ?
C23 C18 C31 110.4(5) . . ?
C18 C19 C20 117.9(6) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C18 120.6(7) . . ?
C22 C23 C24 130.3(6) . . ?
C18 C23 C24 109.1(4) . . ?
C29 C24 C25 119.1(6) . . ?
C29 C24 C23 108.8(4) . . ?
C25 C24 C23 131.9(6) . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 121.5(7) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C24 120.2(5) . . ?
C28 C29 C31 129.8(4) . . ?
C24 C29 C31 110.0(4) . . ?
N1 C30 C1 119.4(4) . . ?
N1 C30 C12 109.2(3) . . ?
C1 C30 C12 101.1(4) . . ?
N1 C30 C31 105.3(3) . . ?
C1 C30 C31 110.1(3) . . ?
C12 C30 C31 111.8(4) . . ?
N2 C31 C18 111.4(4) . . ?
N2 C31 C29 118.4(3) . . ?
C18 C31 C29 101.2(4) . . ?
N2 C31 C30 105.3(3) . . ?
C18 C31 C30 112.1(3) . . ?
C29 C31 C30 108.6(4) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 121.8(4) . . ?
N2 C33 C32 123.8(4) . . ?
C34 C33 C32 114.4(4) . . ?
C35 C34 C33 125.7(5) . . ?
C35 C34 H34 117.1 . . ?
C33 C34 H34 117.1 . . ?
O2 C35 C34 124.4(5) . . ?
O2 C35 C36 114.3(5) . . ?
C34 C35 C36 121.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 N1 C30 123.2(4) . . ?
C13 N1 Ni1 124.2(3) . . ?
C30 N1 Ni1 110.0(3) . . ?
C33 N2 C31 122.3(4) . . ?
C33 N2 Ni1 123.7(3) . . ?
C31 N2 Ni1 111.9(3) . . ?
O1 Ni1 O2 81.01(16) . . ?
O1 Ni1 N1 95.72(16) . . ?
O2 Ni1 N1 170.72(16) . . ?
O1 Ni1 N2 172.29(17) . . ?
O2 Ni1 N2 95.89(15) . . ?
N1 Ni1 N2 88.39(15) . . ?
C16 O1 Ni1 126.6(4) . . ?
C35 O2 Ni1 126.1(3) . . ?
C37 Cl2 Cl1 162.3(10) . 3_675 ?
C37 Cl2 Cl2 90.1(10) . 3_675 ?
Cl1 Cl2 Cl2 72.4(7) 3_675 3_675 ?
C37 Cl1 Cl2 99.7(11) . 3_675 ?
Cl1 C37 Cl2 97.8(13) . . ?
Cl1 C37 H37A 112.2 . . ?
Cl2 C37 H37A 112.2 . . ?
Cl1 C37 H37B 112.2 . . ?
Cl2 C37 H37B 112.2 . . ?
H37A C37 H37B 109.8 . . ?

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
C6 C1 C2 C3 0.9(8) . . . . ?
C30 C1 C2 C3 -179.1(5) . . . . ?
C1 C2 C3 C4 -1.6(9) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 C7 174.8(6) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C30 C1 C6 C5 -179.9(5) . . . . ?
C2 C1 C6 C7 -176.0(4) . . . . ?
C30 C1 C6 C7 3.9(5) . . . . ?
C5 C6 C7 C8 2.4(10) . . . . ?
C1 C6 C7 C8 178.0(6) . . . . ?
C5 C6 C7 C12 -176.6(5) . . . . ?
C1 C6 C7 C12 -1.0(6) . . . . ?
C12 C7 C8 C9 0.0(9) . . . . ?
C6 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C7 1.0(8) . . . . ?
C10 C11 C12 C30 -177.9(5) . . . . ?
C8 C7 C12 C11 -0.6(8) . . . . ?
C6 C7 C12 C11 178.5(5) . . . . ?
C8 C7 C12 C30 178.5(5) . . . . ?
C6 C7 C12 C30 -2.3(5) . . . . ?
N1 C13 C15 C16 -10.7(9) . . . . ?
C14 C13 C15 C16 166.9(6) . . . . ?
C13 C15 C16 O1 0.3(10) . . . . ?
C13 C15 C16 C17 -177.6(6) . . . . ?
C23 C18 C19 C20 1.6(7) . . . . ?
C31 C18 C19 C20 -179.0(5) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C20 C21 C22 -2.2(11) . . . . ?
C20 C21 C22 C23 1.4(11) . . . . ?
C21 C22 C23 C18 1.0(9) . . . . ?
C21 C22 C23 C24 -175.9(6) . . . . ?
C19 C18 C23 C22 -2.5(8) . . . . ?
C31 C18 C23 C22 178.1(5) . . . . ?
C19 C18 C23 C24 175.0(4) . . . . ?
C31 C18 C23 C24 -4.5(5) . . . . ?
C22 C23 C24 C29 177.2(6) . . . . ?
C18 C23 C24 C29 0.1(6) . . . . ?
C22 C23 C24 C25 2.2(10) . . . . ?
C18 C23 C24 C25 -175.0(6) . . . . ?
C29 C24 C25 C26 -0.4(9) . . . . ?
C23 C24 C25 C26 174.3(6) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C25 C26 C27 C28 1.3(10) . . . . ?
C26 C27 C28 C29 -1.7(8) . . . . ?
C27 C28 C29 C24 1.0(7) . . . . ?
C27 C28 C29 C31 -179.1(5) . . . . ?
C25 C24 C29 C28 0.0(7) . . . . ?
C23 C24 C29 C28 -175.8(4) . . . . ?
C25 C24 C29 C31 -179.9(5) . . . . ?
C23 C24 C29 C31 4.3(5) . . . . ?
C6 C1 C30 N1 -124.7(4) . . . . ?
C2 C1 C30 N1 55.3(7) . . . . ?
C6 C1 C30 C12 -5.0(5) . . . . ?
C2 C1 C30 C12 175.0(5) . . . . ?
C6 C1 C30 C31 113.4(4) . . . . ?
C2 C1 C30 C31 -66.7(6) . . . . ?
C11 C12 C30 N1 -49.9(6) . . . . ?
C7 C12 C30 N1 131.0(4) . . . . ?
C11 C12 C30 C1 -176.6(5) . . . . ?
C7 C12 C30 C1 4.4(5) . . . . ?
C11 C12 C30 C31 66.2(6) . . . . ?
C7 C12 C30 C31 -112.8(4) . . . . ?
C19 C18 C31 N2 -46.1(6) . . . . ?
C23 C18 C31 N2 133.3(4) . . . . ?
C19 C18 C31 C29 -172.9(5) . . . . ?
C23 C18 C31 C29 6.6(5) . . . . ?
C19 C18 C31 C30 71.6(6) . . . . ?
C23 C18 C31 C30 -109.0(4) . . . . ?
C28 C29 C31 N2 51.6(7) . . . . ?
C24 C29 C31 N2 -128.5(4) . . . . ?
C28 C29 C31 C18 173.6(5) . . . . ?
C24 C29 C31 C18 -6.5(5) . . . . ?
C28 C29 C31 C30 -68.3(6) . . . . ?
C24 C29 C31 C30 111.6(4) . . . . ?
N1 C30 C31 N2 45.9(4) . . . . ?
C1 C30 C31 N2 175.8(3) . . . . ?
C12 C30 C31 N2 -72.6(4) . . . . ?
N1 C30 C31 C18 -75.4(4) . . . . ?
C1 C30 C31 C18 54.6(5) . . . . ?
C12 C30 C31 C18 166.1(4) . . . . ?
N1 C30 C31 C29 173.6(3) . . . . ?
C1 C30 C31 C29 -56.4(5) . . . . ?
C12 C30 C31 C29 55.1(5) . . . . ?
N2 C33 C34 C35 -9.8(8) . . . . ?
C32 C33 C34 C35 170.4(5) . . . . ?
C33 C34 C35 O2 -4.4(9) . . . . ?
C33 C34 C35 C36 177.7(5) . . . . ?
C15 C13 N1 C30 173.3(5) . . . . ?
C14 C13 N1 C30 -4.0(8) . . . . ?
C15 C13 N1 Ni1 13.8(7) . . . . ?
C14 C13 N1 Ni1 -163.6(5) . . . . ?
C1 C30 N1 C13 34.7(6) . . . . ?
C12 C30 N1 C13 -80.7(5) . . . . ?
C31 C30 N1 C13 159.1(4) . . . . ?
C1 C30 N1 Ni1 -163.2(3) . . . . ?
C12 C30 N1 Ni1 81.4(4) . . . . ?
C31 C30 N1 Ni1 -38.8(4) . . . . ?
C34 C33 N2 C31 -178.7(4) . . . . ?
C32 C33 N2 C31 1.2(7) . . . . ?
C34 C33 N2 Ni1 19.0(6) . . . . ?
C32 C33 N2 Ni1 -161.2(4) . . . . ?
C18 C31 N2 C33 -76.4(5) . . . . ?
C29 C31 N2 C33 40.3(6) . . . . ?
C30 C31 N2 C33 161.9(4) . . . . ?
C18 C31 N2 Ni1 87.8(4) . . . . ?
C29 C31 N2 Ni1 -155.4(3) . . . . ?
C30 C31 N2 Ni1 -33.9(4) . . . . ?
C13 N1 Ni1 O1 -7.3(4) . . . . ?
C30 N1 Ni1 O1 -169.2(3) . . . . ?
C13 N1 Ni1 O2 61.5(11) . . . . ?
C30 N1 Ni1 O2 -100.4(10) . . . . ?
C13 N1 Ni1 N2 179.2(4) . . . . ?
C30 N1 Ni1 N2 17.3(3) . . . . ?
C33 N2 Ni1 O1 52.3(13) . . . . ?
C31 N2 Ni1 O1 -111.6(11) . . . . ?
C33 N2 Ni1 O2 -13.5(4) . . . . ?
C31 N2 Ni1 O2 -177.5(3) . . . . ?
C33 N2 Ni1 N1 174.7(4) . . . . ?
C31 N2 Ni1 N1 10.8(3) . . . . ?
C15 C16 O1 Ni1 5.6(8) . . . . ?
C17 C16 O1 Ni1 -176.4(4) . . . . ?
O2 Ni1 O1 C16 -173.5(5) . . . . ?
N1 Ni1 O1 C16 -2.2(5) . . . . ?
N2 Ni1 O1 C16 119.8(11) . . . . ?
C34 C35 O2 Ni1 7.4(8) . . . . ?
C36 C35 O2 Ni1 -174.6(4) . . . . ?
O1 Ni1 O2 C35 -172.2(5) . . . . ?
N1 Ni1 O2 C35 117.8(9) . . . . ?
N2 Ni1 O2 C35 0.7(5) . . . . ?
Cl2 Cl1 C37 Cl2 -2.5(15) 3_675 . . . ?
Cl1 Cl2 C37 Cl1 8(5) 3_675 . . . ?
Cl2 Cl2 C37 Cl1 2.2(13) 3_675 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_Ni2
_database_code_depnum_ccdc_archive 'CCDC 974800'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Cl2 F6 N2 Ni O2'
_chemical_formula_weight         774.21

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   9.1247(18)
_cell_length_b                   22.750(5)
_cell_length_c                   16.595(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.533(2)
_cell_angle_gamma                90.00
_cell_volume                     3349.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_process_details   ?

_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25557
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6224
_reflns_number_gt                5449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0720P)²+4.8302P] 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         6224
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60554(4) 0.771736(16) 0.80853(2) 0.03395(14) Uani 1 1 d . . .
C1 C 0.9268(3) 0.63938(14) 0.89504(19) 0.0391(7) Uani 1 1 d . . .
C2 C 1.0324(4) 0.63284(17) 0.8482(2) 0.0508(8) Uani 1 1 d . . .
H2 H 1.0244 0.6540 0.7995 0.061 Uiso 1 1 calc R . .
C3 C 1.1509(4) 0.5938(2) 0.8756(3) 0.0693(12) Uani 1 1 d . . .
H3 H 1.2219 0.5884 0.8442 0.083 Uiso 1 1 calc R . .
C4 C 1.1648(5) 0.5630(2) 0.9484(3) 0.0715(12) Uani 1 1 d . . .
H4 H 1.2450 0.5372 0.9655 0.086 Uiso 1 1 calc R . .
C5 C 1.0613(4) 0.57000(17) 0.9963(2) 0.0562(9) Uani 1 1 d . . .
H5 H 1.0715 0.5495 1.0458 0.067 Uiso 1 1 calc R . .
C6 C 0.9416(4) 0.60829(14) 0.9692(2) 0.0421(7) Uani 1 1 d . . .
C7 C 0.8202(4) 0.62608(14) 1.00871(19) 0.0418(7) Uani 1 1 d . . .
C8 C 0.7903(4) 0.60937(16) 1.0839(2) 0.0522(8) Uani 1 1 d . . .
H8 H 0.8507 0.5819 1.1177 0.063 Uiso 1 1 calc R . .
C9 C 0.6690(5) 0.63458(18) 1.1072(2) 0.0594(10) Uani 1 1 d . . .
H9 H 0.6469 0.6236 1.1570 0.071 Uiso 1 1 calc R . .
C10 C 0.5799(4) 0.67589(17) 1.0577(2) 0.0550(9) Uani 1 1 d . . .
H10 H 0.4992 0.6925 1.0750 0.066 Uiso 1 1 calc R . .
C11 C 0.6090(4) 0.69303(15) 0.9825(2) 0.0459(7) Uani 1 1 d . . .
H11 H 0.5491 0.7210 0.9493 0.055 Uiso 1 1 calc R . .
C12 C 0.7294(3) 0.66730(13) 0.95837(18) 0.0369(6) Uani 1 1 d . . .
C13 C 0.9110(3) 0.77295(14) 0.9017(2) 0.0408(7) Uani 1 1 d . . .
C14 C 1.0462(4) 0.74876(18) 0.9626(3) 0.0615(10) Uani 1 1 d . . .
H14A H 1.0143 0.7194 0.9965 0.092 Uiso 1 1 calc R . .
H14B H 1.0966 0.7800 0.9972 0.092 Uiso 1 1 calc R . .
H14C H 1.1141 0.7314 0.9331 0.092 Uiso 1 1 calc R . .
C15 C 0.9148(4) 0.83501(15) 0.8907(2) 0.0475(8) Uani 1 1 d . . .
H15 H 1.0057 0.8543 0.9116 0.057 Uiso 1 1 calc R . .
C16 C 0.7967(4) 0.86747(14) 0.8525(2) 0.0438(7) Uani 1 1 d . . .
C17 C 0.8132(5) 0.93383(16) 0.8464(2) 0.0573(9) Uani 1 1 d . . .
C18 C 0.7385(3) 0.64710(13) 0.72542(18) 0.0369(6) Uani 1 1 d . . .
C19 C 0.7762(4) 0.69153(15) 0.6770(2) 0.0453(7) Uani 1 1 d . . .
H19 H 0.7551 0.7306 0.6860 0.054 Uiso 1 1 calc R . .
C20 C 0.8468(5) 0.67585(19) 0.6143(2) 0.0585(9) Uani 1 1 d . . .
H20 H 0.8732 0.7050 0.5810 0.070 Uiso 1 1 calc R . .
C21 C 0.8781(5) 0.6182(2) 0.6007(2) 0.0656(11) Uani 1 1 d . . .
H21 H 0.9282 0.6090 0.5596 0.079 Uiso 1 1 calc R . .
C22 C 0.8361(4) 0.57337(18) 0.6474(2) 0.0578(9) Uani 1 1 d . . .
H22 H 0.8555 0.5343 0.6373 0.069 Uiso 1 1 calc R . .
C23 C 0.7645(4) 0.58823(14) 0.7097(2) 0.0431(7) Uani 1 1 d . . .
C24 C 0.7019(4) 0.55122(13) 0.7659(2) 0.0420(7) Uani 1 1 d . . .
C25 C 0.6916(4) 0.49045(15) 0.7703(3) 0.0568(9) Uani 1 1 d . . .
H25 H 0.7357 0.4664 0.7373 0.068 Uiso 1 1 calc R . .
C26 C 0.6144(5) 0.46659(16) 0.8246(3) 0.0622(10) Uani 1 1 d . . .
H26 H 0.6059 0.4260 0.8278 0.075 Uiso 1 1 calc R . .
C27 C 0.5494(4) 0.50199(15) 0.8743(2) 0.0533(9) Uani 1 1 d . . .
H27 H 0.4970 0.4849 0.9101 0.064 Uiso 1 1 calc R . .
C28 C 0.5616(3) 0.56277(14) 0.8715(2) 0.0415(7) Uani 1 1 d . . .
H28 H 0.5196 0.5865 0.9058 0.050 Uiso 1 1 calc R . .
C29 C 0.6376(3) 0.58722(13) 0.81651(18) 0.0362(6) Uani 1 1 d . . .
C30 C 0.7838(3) 0.67699(13) 0.87890(17) 0.0337(6) Uani 1 1 d . . .
C31 C 0.6684(3) 0.65185(12) 0.80023(17) 0.0336(6) Uani 1 1 d . . .
C32 C 0.3705(4) 0.61966(15) 0.6956(2) 0.0489(8) Uani 1 1 d . . .
H32A H 0.4509 0.6081 0.6706 0.073 Uiso 1 1 calc R . .
H32B H 0.2783 0.6225 0.6537 0.073 Uiso 1 1 calc R . .
H32C H 0.3591 0.5908 0.7360 0.073 Uiso 1 1 calc R . .
C33 C 0.4069(3) 0.67876(13) 0.73758(18) 0.0378(6) Uani 1 1 d . . .
C34 C 0.2839(4) 0.71879(14) 0.7217(2) 0.0435(7) Uani 1 1 d . . .
H34 H 0.1881 0.7041 0.6985 0.052 Uiso 1 1 calc R . .
C35 C 0.2983(4) 0.77714(14) 0.7383(2) 0.0413(7) Uani 1 1 d . . .
C36 C 0.1614(4) 0.81651(16) 0.7166(3) 0.0560(9) Uani 1 1 d . . .
C37 C 0.4542(8) 0.8926(3) 0.9534(5) 0.110(2) Uani 1 1 d . . .
H37A H 0.4483 0.8894 0.8945 0.132 Uiso 1 1 calc R . .
H37B H 0.5542 0.9063 0.9804 0.132 Uiso 1 1 calc R . .
Cl1 Cl 0.4217(3) 0.82586(9) 0.99223(14) 0.1505(9) Uani 1 1 d . . .
Cl2 Cl 0.3205(4) 0.94170(10) 0.97049(14) 0.1757(12) Uani 1 1 d . . .
F1 F 0.9332(4) 0.95502(13) 0.8940(3) 0.1362(16) Uani 1 1 d . . .
F2 F 0.7063(5) 0.96205(13) 0.8702(4) 0.1523(19) Uani 1 1 d . . .
F3 F 0.8047(7) 0.95183(13) 0.7736(2) 0.158(2) Uani 1 1 d . . .
F4 F 0.1603(3) 0.84749(14) 0.6487(2) 0.1011(10) Uani 1 1 d . . .
F5 F 0.1612(3) 0.85700(12) 0.7739(2) 0.0924(9) Uani 1 1 d . . .
F6 F 0.0329(3) 0.78845(12) 0.7040(3) 0.1063(12) Uani 1 1 d . . .
N1 N 0.7944(3) 0.74127(11) 0.86357(15) 0.0350(5) Uani 1 1 d . . .
N2 N 0.5399(3) 0.69379(10) 0.78287(15) 0.0333(5) Uani 1 1 d . . .
O1 O 0.6625(3) 0.84988(9) 0.81942(15) 0.0476(5) Uani 1 1 d . . .
O2 O 0.4197(2) 0.80583(9) 0.76757(16) 0.0484(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 1.844(2) . ?
Ni1 O1 1.849(2) . ?
Ni1 N1 1.884(3) . ?
Ni1 N2 1.888(2) . ?
C1 C2 1.380(5) . ?
C1 C6 1.398(4) . ?
C1 C30 1.531(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.470(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.393(4) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C30 1.530(4) . ?
C13 N1 1.318(4) . ?
C13 C15 1.425(5) . ?
C13 C14 1.505(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.338(5) . ?
C15 H15 0.9300 . ?
C16 O1 1.283(4) . ?
C16 C17 1.523(5) . ?
C17 F3 1.260(5) . ?
C17 F1 1.285(5) . ?
C17 F2 1.304(5) . ?
C18 C19 1.384(4) . ?
C18 C23 1.395(4) . ?
C18 C31 1.528(4) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.468(5) . ?
C24 C25 1.389(5) . ?
C24 C29 1.397(4) . ?
C25 C26 1.378(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C31 1.533(4) . ?
C30 N1 1.491(4) . ?
C30 C31 1.580(4) . ?
C31 N2 1.486(4) . ?
C32 C33 1.515(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N2 1.314(4) . ?
C33 C34 1.422(4) . ?
C34 C35 1.356(4) . ?
C34 H34 0.9300 . ?
C35 O2 1.279(4) . ?
C35 C36 1.510(5) . ?
C36 F6 1.309(4) . ?
C36 F5 1.324(5) . ?
C36 F4 1.328(5) . ?
C37 Cl1 1.702(7) . ?
C37 Cl2 1.725(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

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
O2 Ni1 O1 81.08(10) . . ?
O2 Ni1 N1 172.62(11) . . ?
O1 Ni1 N1 95.85(11) . . ?
O2 Ni1 N2 95.52(10) . . ?
O1 Ni1 N2 172.76(10) . . ?
N1 Ni1 N2 88.26(10) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 C30 129.8(3) . . ?
C6 C1 C30 109.8(3) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 130.3(3) . . ?
C1 C6 C7 109.0(3) . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 C6 130.6(3) . . ?
C12 C7 C6 108.8(3) . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 C30 128.9(3) . . ?
C7 C12 C30 110.3(3) . . ?
N1 C13 C15 121.4(3) . . ?
N1 C13 C14 124.4(3) . . ?
C15 C13 C14 114.0(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 . . ?
C16 C15 C13 124.5(3) . . ?
C16 C15 H15 117.7 . . ?
C13 C15 H15 117.7 . . ?
O1 C16 C15 127.8(3) . . ?
O1 C16 C17 112.3(3) . . ?
C15 C16 C17 119.9(3) . . ?
F3 C17 F1 108.7(4) . . ?
F3 C17 F2 104.3(5) . . ?
F1 C17 F2 102.7(4) . . ?
F3 C17 C16 113.6(3) . . ?
F1 C17 C16 114.5(4) . . ?
F2 C17 C16 112.0(3) . . ?
C19 C18 C23 121.1(3) . . ?
C19 C18 C31 129.0(3) . . ?
C23 C18 C31 110.0(3) . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 C24 130.9(3) . . ?
C18 C23 C24 108.9(3) . . ?
C25 C24 C29 120.6(3) . . ?
C25 C24 C23 130.2(3) . . ?
C29 C24 C23 109.1(3) . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C24 120.4(3) . . ?
C28 C29 C31 130.0(3) . . ?
C24 C29 C31 109.6(3) . . ?
N1 C30 C12 109.6(2) . . ?
N1 C30 C1 119.4(2) . . ?
C12 C30 C1 101.8(2) . . ?
N1 C30 C31 105.7(2) . . ?
C12 C30 C31 111.8(2) . . ?
C1 C30 C31 108.6(2) . . ?
N2 C31 C18 110.4(2) . . ?
N2 C31 C29 118.8(2) . . ?
C18 C31 C29 101.8(2) . . ?
N2 C31 C30 105.7(2) . . ?
C18 C31 C30 111.8(2) . . ?
C29 C31 C30 108.4(2) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 121.5(3) . . ?
N2 C33 C32 124.6(3) . . ?
C34 C33 C32 113.8(3) . . ?
C35 C34 C33 123.7(3) . . ?
C35 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
O2 C35 C34 127.7(3) . . ?
O2 C35 C36 112.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
F6 C36 F5 107.6(3) . . ?
F6 C36 F4 107.1(4) . . ?
F5 C36 F4 103.9(3) . . ?
F6 C36 C35 114.2(3) . . ?
F5 C36 C35 112.5(3) . . ?
F4 C36 C35 111.0(3) . . ?
Cl1 C37 Cl2 108.9(3) . . ?
Cl1 C37 H37A 109.9 . . ?
Cl2 C37 H37A 109.9 . . ?
Cl1 C37 H37B 109.9 . . ?
Cl2 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C13 N1 C30 122.1(3) . . ?
C13 N1 Ni1 125.2(2) . . ?
C30 N1 Ni1 110.79(18) . . ?
C33 N2 C31 121.6(2) . . ?
C33 N2 Ni1 125.1(2) . . ?
C31 N2 Ni1 111.42(17) . . ?
C16 O1 Ni1 124.1(2) . . ?
C35 O2 Ni1 124.4(2) . . ?

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
C6 C1 C2 C3 1.4(5) . . . . ?
C30 C1 C2 C3 -177.7(4) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C30 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C7 176.5(3) . . . . ?
C30 C1 C6 C7 -4.2(3) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C1 C6 C7 C8 -177.4(3) . . . . ?
C5 C6 C7 C12 177.9(3) . . . . ?
C1 C6 C7 C12 1.0(4) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C10 C11 C12 C30 178.6(3) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
C6 C7 C12 C11 -177.7(3) . . . . ?
C8 C7 C12 C30 -178.8(3) . . . . ?
C6 C7 C12 C30 2.6(3) . . . . ?
N1 C13 C15 C16 10.4(5) . . . . ?
C14 C13 C15 C16 -166.9(3) . . . . ?
C13 C15 C16 O1 -0.2(6) . . . . ?
C13 C15 C16 C17 178.4(3) . . . . ?
O1 C16 C17 F3 -69.3(5) . . . . ?
C15 C16 C17 F3 111.9(5) . . . . ?
O1 C16 C17 F1 165.1(4) . . . . ?
C15 C16 C17 F1 -13.8(6) . . . . ?
O1 C16 C17 F2 48.7(5) . . . . ?
C15 C16 C17 F2 -130.1(4) . . . . ?
C23 C18 C19 C20 -2.8(5) . . . . ?
C31 C18 C19 C20 176.7(3) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C18 -1.2(5) . . . . ?
C21 C22 C23 C24 177.0(4) . . . . ?
C19 C18 C23 C22 3.4(5) . . . . ?
C31 C18 C23 C22 -176.1(3) . . . . ?
C19 C18 C23 C24 -175.2(3) . . . . ?
C31 C18 C23 C24 5.3(4) . . . . ?
C22 C23 C24 C25 -3.0(6) . . . . ?
C18 C23 C24 C25 175.4(4) . . . . ?
C22 C23 C24 C29 -178.5(4) . . . . ?
C18 C23 C24 C29 -0.1(4) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C26 -174.0(4) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
C27 C28 C29 C31 -179.9(3) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
C23 C24 C29 C28 175.6(3) . . . . ?
C25 C24 C29 C31 178.9(3) . . . . ?
C23 C24 C29 C31 -5.1(3) . . . . ?
C11 C12 C30 N1 48.3(4) . . . . ?
C7 C12 C30 N1 -132.2(3) . . . . ?
C11 C12 C30 C1 175.6(3) . . . . ?
C7 C12 C30 C1 -4.8(3) . . . . ?
C11 C12 C30 C31 -68.7(4) . . . . ?
C7 C12 C30 C31 110.9(3) . . . . ?
C2 C1 C30 N1 -54.7(5) . . . . ?
C6 C1 C30 N1 126.1(3) . . . . ?
C2 C1 C30 C12 -175.4(3) . . . . ?
C6 C1 C30 C12 5.4(3) . . . . ?
C2 C1 C30 C31 66.5(4) . . . . ?
C6 C1 C30 C31 -112.7(3) . . . . ?
C19 C18 C31 N2 45.7(4) . . . . ?
C23 C18 C31 N2 -134.9(3) . . . . ?
C19 C18 C31 C29 172.7(3) . . . . ?
C23 C18 C31 C29 -7.8(3) . . . . ?
C19 C18 C31 C30 -71.7(4) . . . . ?
C23 C18 C31 C30 107.7(3) . . . . ?
C28 C29 C31 N2 -51.7(4) . . . . ?
C24 C29 C31 N2 129.2(3) . . . . ?
C28 C29 C31 C18 -173.1(3) . . . . ?
C24 C29 C31 C18 7.7(3) . . . . ?
C28 C29 C31 C30 68.9(4) . . . . ?
C24 C29 C31 C30 -110.3(3) . . . . ?
N1 C30 C31 N2 -44.9(3) . . . . ?
C12 C30 C31 N2 74.3(3) . . . . ?
C1 C30 C31 N2 -174.2(2) . . . . ?
N1 C30 C31 C18 75.3(3) . . . . ?
C12 C30 C31 C18 -165.4(2) . . . . ?
C1 C30 C31 C18 -53.9(3) . . . . ?
N1 C30 C31 C29 -173.3(2) . . . . ?
C12 C30 C31 C29 -54.0(3) . . . . ?
C1 C30 C31 C29 57.5(3) . . . . ?
N2 C33 C34 C35 12.0(5) . . . . ?
C32 C33 C34 C35 -166.1(3) . . . . ?
C33 C34 C35 O2 2.2(6) . . . . ?
C33 C34 C35 C36 178.1(3) . . . . ?
O2 C35 C36 F6 -165.7(4) . . . . ?
C34 C35 C36 F6 17.8(5) . . . . ?
O2 C35 C36 F5 -42.8(4) . . . . ?
C34 C35 C36 F5 140.7(4) . . . . ?
O2 C35 C36 F4 73.1(4) . . . . ?
C34 C35 C36 F4 -103.4(4) . . . . ?
C15 C13 N1 C30 -175.6(3) . . . . ?
C14 C13 N1 C30 1.4(5) . . . . ?
C15 C13 N1 Ni1 -12.9(4) . . . . ?
C14 C13 N1 Ni1 164.0(3) . . . . ?
C12 C30 N1 C13 80.9(3) . . . . ?
C1 C30 N1 C13 -35.8(4) . . . . ?
C31 C30 N1 C13 -158.3(3) . . . . ?
C12 C30 N1 Ni1 -84.0(2) . . . . ?
C1 C30 N1 Ni1 159.3(2) . . . . ?
C31 C30 N1 Ni1 36.8(2) . . . . ?
O2 Ni1 N1 C13 -58.6(9) . . . . ?
O1 Ni1 N1 C13 6.4(3) . . . . ?
N2 Ni1 N1 C13 -179.6(3) . . . . ?
O2 Ni1 N1 C30 105.7(8) . . . . ?
O1 Ni1 N1 C30 170.71(18) . . . . ?
N2 Ni1 N1 C30 -15.27(18) . . . . ?
C34 C33 N2 C31 179.4(3) . . . . ?
C32 C33 N2 C31 -2.7(4) . . . . ?
C34 C33 N2 Ni1 -17.4(4) . . . . ?
C32 C33 N2 Ni1 160.5(2) . . . . ?
C18 C31 N2 C33 78.4(3) . . . . ?
C29 C31 N2 C33 -38.5(4) . . . . ?
C30 C31 N2 C33 -160.4(3) . . . . ?
C18 C31 N2 Ni1 -86.8(2) . . . . ?
C29 C31 N2 Ni1 156.3(2) . . . . ?
C30 C31 N2 Ni1 34.3(2) . . . . ?
O2 Ni1 N2 C33 9.6(3) . . . . ?
O1 Ni1 N2 C33 -52.1(9) . . . . ?
N1 Ni1 N2 C33 -176.8(3) . . . . ?
O2 Ni1 N2 C31 174.19(18) . . . . ?
O1 Ni1 N2 C31 112.6(8) . . . . ?
N1 Ni1 N2 C31 -12.16(18) . . . . ?
C15 C16 O1 Ni1 -6.1(5) . . . . ?
C17 C16 O1 Ni1 175.2(2) . . . . ?
O2 Ni1 O1 C16 176.2(3) . . . . ?
N1 Ni1 O1 C16 3.0(3) . . . . ?
N2 Ni1 O1 C16 -121.4(8) . . . . ?
C34 C35 O2 Ni1 -9.1(5) . . . . ?
C36 C35 O2 Ni1 174.8(2) . . . . ?
O1 Ni1 O2 C35 176.9(3) . . . . ?
N1 Ni1 O2 C35 -117.2(8) . . . . ?
N2 Ni1 O2 C35 3.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.066

