# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mo_16289_0m
_database_code_depnum_ccdc_archive 'CCDC 1525490'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Br2 N2 Ni O Zn'
_chemical_formula_sum            'C36 H46 Br2 N2 Ni O Zn'
_chemical_formula_weight         806.65

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   47.250(3)
_cell_length_b                   10.7808(6)
_cell_length_c                   15.9557(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.470(2)
_cell_angle_gamma                90.00
_cell_volume                     7752.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    124(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.276
_cell_measurement_theta_max      3.489

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      124(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83387
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         30.58
_reflns_number_total             11903
_reflns_number_gt                9347
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0415P)²+4.5926P] 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         11903
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Br2 Br 0.313638(5) 0.32104(2) 0.402607(13) 0.03386(6) Uani 1 1 d . C .
Zn1 Zn 0.336847(5) 0.231070(19) 0.306747(13) 0.02175(5) Uani 1 1 d . . .
O1 O 0.36302(3) 0.37088(11) 0.28318(8) 0.0210(2) Uani 1 1 d . C .
N1 N 0.31286(3) 0.24531(14) 0.17703(10) 0.0205(3) Uani 1 1 d . C .
N2 N 0.40336(3) 0.52684(14) 0.39475(10) 0.0231(3) Uani 1 1 d . . .
C1 C 0.34790(4) 0.47407(16) 0.25227(11) 0.0190(3) Uani 1 1 d . . .
C2 C 0.32159(4) 0.46778(17) 0.17984(12) 0.0211(3) Uani 1 1 d . C .
C7 C 0.30870(4) 0.35190(17) 0.13931(12) 0.0219(3) Uani 1 1 d . . .
H7A H 0.2962 0.3553 0.0803 0.026 Uiso 1 1 calc R C .
C8 C 0.29921(4) 0.13894(17) 0.12542(11) 0.0227(3) Uani 1 1 d . . .
C20 C 0.42700(4) 0.55743(19) 0.47388(13) 0.0267(4) Uani 1 1 d . C .
C00D C 0.38251(4) 0.60658(17) 0.36596(12) 0.0237(4) Uani 1 1 d . C .
H00A H 0.3838 0.6815 0.3982 0.028 Uiso 1 1 calc R . .
C6 C 0.35734(4) 0.59156(17) 0.28872(12) 0.0218(3) Uani 1 1 d . C .
C13 C 0.27104(4) 0.10107(19) 0.12674(12) 0.0279(4) Uani 1 1 d . C .
C9 C 0.31546(4) 0.07555(18) 0.07887(12) 0.0257(4) Uani 1 1 d . C .
C3 C 0.30774(4) 0.57749(18) 0.14246(13) 0.0263(4) Uani 1 1 d . . .
H3A H 0.2912 0.5729 0.0911 0.032 Uiso 1 1 calc R C .
C5 C 0.34152(4) 0.69840(18) 0.25227(13) 0.0271(4) Uani 1 1 d . . .
H5A H 0.3475 0.7764 0.2795 0.032 Uiso 1 1 calc R C .
C12 C 0.25853(5) -0.0010(2) 0.07411(14) 0.0355(5) Uani 1 1 d . . .
H12A H 0.2394 -0.0294 0.0732 0.043 Uiso 1 1 calc R C .
C4 C 0.31742(5) 0.69285(19) 0.17790(14) 0.0296(4) Uani 1 1 d . C .
H4A H 0.3077 0.7664 0.1515 0.035 Uiso 1 1 calc R . .
C14 C 0.34720(5) 0.11162(19) 0.08651(13) 0.0302(4) Uani 1 1 d . . .
H14A H 0.3549 0.1617 0.1415 0.036 Uiso 1 1 calc R C .
C21 C 0.42775(5) 0.4951(2) 0.55148(14) 0.0316(4) Uani 1 1 d . . .
C32 C 0.43696(4) 0.25058(19) 0.34663(15) 0.0330(5) Uani 1 1 d . . .
C26 C 0.40358(5) 0.4044(2) 0.55521(14) 0.0354(5) Uani 1 1 d . C .
H26A H 0.3952 0.3681 0.4952 0.042 Uiso 1 1 calc R . .
C10 C 0.30158(5) -0.02396(19) 0.02623(13) 0.0329(4) Uani 1 1 d . . .
H10A H 0.3117 -0.0667 -0.0083 0.039 Uiso 1 1 calc R C .
C35 C 0.44914(5) 0.3710(2) 0.35973(17) 0.0393(5) Uani 1 1 d . C .
H35A H 0.4576 0.4030 0.3143 0.047 Uiso 1 1 calc R A 3
H35B H 0.4609 0.3929 0.4204 0.047 Uiso 1 1 calc R A 3
C11 C 0.27344(5) -0.0609(2) 0.02369(14) 0.0372(5) Uani 1 1 d . C .
H11A H 0.2642 -0.1280 -0.0130 0.045 Uiso 1 1 calc R . .
C25 C 0.44889(5) 0.6412(2) 0.46832(14) 0.0345(5) Uani 1 1 d . . .
C17 C 0.25512(5) 0.1624(2) 0.18556(14) 0.0364(5) Uani 1 1 d . . .
H17A H 0.2670 0.2363 0.2136 0.044 Uiso 1 1 calc R C .
C16 C 0.36743(6) -0.0018(2) 0.09543(16) 0.0409(5) Uani 1 1 d . C .
H16A H 0.3662 -0.0526 0.1451 0.061 Uiso 1 1 calc R . .
H16B H 0.3880 0.0256 0.1056 0.061 Uiso 1 1 calc R . .
H16C H 0.3611 -0.0510 0.0413 0.061 Uiso 1 1 calc R . .
C34 C 0.41494(5) 0.2306(2) 0.26781(16) 0.0390(5) Uani 1 1 d . C .
H34A H 0.4024 0.1560 0.2642 0.047 Uiso 1 1 calc R B 3
H34B H 0.4201 0.2479 0.2133 0.047 Uiso 1 1 calc R B 3
C29 C 0.44899(5) 0.7010(2) 0.38244(16) 0.0404(5) Uani 1 1 d . C .
H29A H 0.4345 0.6547 0.3338 0.049 Uiso 1 1 calc R . .
C15 C 0.34880(6) 0.1935(2) 0.00992(17) 0.0428(5) Uani 1 1 d . C .
H15A H 0.3358 0.2657 0.0058 0.064 Uiso 1 1 calc R . .
H15B H 0.3423 0.1459 -0.0449 0.064 Uiso 1 1 calc R . .
H15C H 0.3693 0.2215 0.0197 0.064 Uiso 1 1 calc R . .
C22 C 0.45129(5) 0.5213(3) 0.62615(15) 0.0444(6) Uani 1 1 d . C .
H22A H 0.4526 0.4799 0.6797 0.053 Uiso 1 1 calc R . .
C28 C 0.37864(6) 0.4721(3) 0.5778(2) 0.0558(7) Uani 1 1 d . . .
H28A H 0.3715 0.5402 0.5362 0.084 Uiso 1 1 calc R C .
H28B H 0.3860 0.5055 0.6375 0.084 Uiso 1 1 calc R . .
H28C H 0.3623 0.4142 0.5743 0.084 Uiso 1 1 calc R . .
C18 C 0.22414(6) 0.2073(3) 0.13349(18) 0.0521(7) Uani 1 1 d . C .
H18A H 0.2257 0.2647 0.0874 0.078 Uiso 1 1 calc R . .
H18B H 0.2150 0.2499 0.1731 0.078 Uiso 1 1 calc R . .
H18C H 0.2119 0.1361 0.1066 0.078 Uiso 1 1 calc R . .
C24 C 0.47176(5) 0.6653(3) 0.54580(17) 0.0468(6) Uani 1 1 d . C .
H24A H 0.4868 0.7231 0.5449 0.056 Uiso 1 1 calc R . .
C23 C 0.47270(6) 0.6064(3) 0.62328(17) 0.0527(7) Uani 1 1 d . . .
H23A H 0.4883 0.6248 0.6752 0.063 Uiso 1 1 calc R C .
C30 C 0.47941(6) 0.6938(3) 0.3667(2) 0.0545(7) Uani 1 1 d . . .
H30A H 0.4783 0.7332 0.3104 0.082 Uiso 1 1 calc R C .
H30B H 0.4852 0.6067 0.3653 0.082 Uiso 1 1 calc R . .
H30C H 0.4942 0.7369 0.4142 0.082 Uiso 1 1 calc R . .
C31 C 0.43870(7) 0.8357(3) 0.3777(2) 0.0612(8) Uani 1 1 d . . .
H31A H 0.4192 0.8395 0.3875 0.092 Uiso 1 1 calc R C .
H31B H 0.4373 0.8697 0.3196 0.092 Uiso 1 1 calc R . .
H31C H 0.4530 0.8843 0.4230 0.092 Uiso 1 1 calc R . .
C33 C 0.44264(6) 0.1626(2) 0.42322(19) 0.0507(7) Uani 1 1 d . C .
H33A H 0.4585 0.1048 0.4219 0.076 Uiso 1 1 calc R . .
H33B H 0.4245 0.1159 0.4194 0.076 Uiso 1 1 calc R . .
H33C H 0.4486 0.2097 0.4783 0.076 Uiso 1 1 calc R . .
C27 C 0.41512(8) 0.2963(3) 0.6197(2) 0.0638(8) Uani 1 1 d . . .
H27A H 0.4311 0.2532 0.6041 0.096 Uiso 1 1 calc R C .
H27B H 0.3989 0.2381 0.6164 0.096 Uiso 1 1 calc R . .
H27C H 0.4227 0.3288 0.6797 0.096 Uiso 1 1 calc R . .
C19 C 0.25364(6) 0.0732(3) 0.25843(17) 0.0557(7) Uani 1 1 d . C .
H19A H 0.2737 0.0464 0.2912 0.084 Uiso 1 1 calc R . .
H19B H 0.2417 0.0008 0.2325 0.084 Uiso 1 1 calc R . .
H19C H 0.2446 0.1153 0.2984 0.084 Uiso 1 1 calc R . .
Br1 Br 0.36160(2) 0.04084(12) 0.33942(10) 0.0294(2) Uani 0.716(12) 1 d P C 1
Br1A Br 0.3546(3) 0.0309(5) 0.3360(3) 0.0618(11) Uani 0.284(12) 1 d P C 2
Ni1 Ni 0.40548(5) 0.37860(18) 0.33240(13) 0.0187(2) Uani 0.716(12) 1 d P C 3
Ni1A Ni 0.40411(15) 0.3634(8) 0.3429(6) 0.0401(10) Uani 0.284(12) 1 d P C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Zn1 2.3430(3) . ?
Zn1 N1 2.0453(15) . ?
Zn1 O1 2.0546(13) . ?
Zn1 Br1A 2.311(3) . ?
Zn1 Br1 2.3409(13) . ?
O1 C1 1.334(2) . ?
O1 Ni1A 1.891(6) . ?
O1 Ni1 1.924(3) . ?
N1 C7 1.285(2) . ?
N1 C8 1.446(2) . ?
N2 C00D 1.284(2) . ?
N2 C20 1.450(2) . ?
N2 Ni1 1.901(3) . ?
N2 Ni1A 1.952(7) . ?
C1 C6 1.409(2) . ?
C1 C2 1.422(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.454(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C13 1.398(3) . ?
C20 C25 1.396(3) . ?
C20 C21 1.400(3) . ?
C00D C6 1.442(3) . ?
C00D H00A 0.9500 . ?
C6 C5 1.401(3) . ?
C13 C12 1.403(3) . ?
C13 C17 1.519(3) . ?
C9 C10 1.398(3) . ?
C9 C14 1.518(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C5 C4 1.377(3) . ?
C5 H5A 0.9500 . ?
C12 C11 1.378(3) . ?
C12 H12A 0.9500 . ?
C4 H4A 0.9500 . ?
C14 C15 1.528(3) . ?
C14 C16 1.532(3) . ?
C14 H14A 1.0000 . ?
C21 C22 1.393(3) . ?
C21 C26 1.518(3) . ?
C32 C34 1.387(3) . ?
C32 C35 1.410(3) . ?
C32 C33 1.506(3) . ?
C32 Ni1A 1.958(7) . ?
C32 Ni1 1.992(3) . ?
C26 C28 1.519(3) . ?
C26 C27 1.543(4) . ?
C26 H26A 1.0000 . ?
C10 C11 1.377(3) . ?
C10 H10A 0.9500 . ?
C35 Ni1 1.978(3) . ?
C35 Ni1A 2.065(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C11 H11A 0.9500 . ?
C25 C24 1.401(3) . ?
C25 C29 1.516(3) . ?
C17 C19 1.527(4) . ?
C17 C18 1.529(3) . ?
C17 H17A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 Ni1 2.021(3) . ?
C34 Ni1A 2.028(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29 C31 1.526(4) . ?
C29 C30 1.534(4) . ?
C29 H29A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C23 1.378(4) . ?
C24 H24A 0.9500 . ?
C23 H23A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N1 Zn1 O1 86.61(5) . . ?
N1 Zn1 Br1A 109.36(17) . . ?
O1 Zn1 Br1A 121.3(4) . . ?
N1 Zn1 Br1 112.28(6) . . ?
O1 Zn1 Br1 113.30(4) . . ?
Br1A Zn1 Br1 8.2(4) . . ?
N1 Zn1 Br2 113.81(4) . . ?
O1 Zn1 Br2 103.95(4) . . ?
Br1A Zn1 Br2 117.89(18) . . ?
Br1 Zn1 Br2 121.18(3) . . ?
C1 O1 Ni1A 125.2(3) . . ?
C1 O1 Ni1 119.45(12) . . ?
Ni1A O1 Ni1 7.6(3) . . ?
C1 O1 Zn1 113.25(10) . . ?
Ni1A O1 Zn1 117.4(3) . . ?
Ni1 O1 Zn1 124.61(7) . . ?
C7 N1 C8 117.60(15) . . ?
C7 N1 Zn1 120.11(12) . . ?
C8 N1 Zn1 122.26(11) . . ?
C00D N2 C20 117.83(16) . . ?
C00D N2 Ni1 122.07(14) . . ?
C20 N2 Ni1 119.93(14) . . ?
C00D N2 Ni1A 124.2(2) . . ?
C20 N2 Ni1A 117.8(2) . . ?
Ni1 N2 Ni1A 7.5(3) . . ?
O1 C1 C6 121.94(15) . . ?
O1 C1 C2 120.07(15) . . ?
C6 C1 C2 118.00(16) . . ?
C3 C2 C1 119.34(17) . . ?
C3 C2 C7 117.26(16) . . ?
C1 C2 C7 123.34(16) . . ?
N1 C7 C2 125.14(16) . . ?
N1 C7 H7A 117.4 . . ?
C2 C7 H7A 117.4 . . ?
C9 C8 C13 122.89(17) . . ?
C9 C8 N1 117.92(16) . . ?
C13 C8 N1 119.14(17) . . ?
C25 C20 C21 122.97(18) . . ?
C25 C20 N2 118.91(18) . . ?
C21 C20 N2 117.99(17) . . ?
N2 C00D C6 125.30(17) . . ?
N2 C00D H00A 117.3 . . ?
C6 C00D H00A 117.3 . . ?
C5 C6 C1 120.28(16) . . ?
C5 C6 C00D 117.58(17) . . ?
C1 C6 C00D 122.10(16) . . ?
C8 C13 C12 116.86(19) . . ?
C8 C13 C17 122.14(17) . . ?
C12 C13 C17 120.92(19) . . ?
C8 C9 C10 117.45(19) . . ?
C8 C9 C14 121.30(17) . . ?
C10 C9 C14 121.24(18) . . ?
C4 C3 C2 122.08(18) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C4 C5 C6 121.47(18) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C5 C4 C3 118.48(18) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C9 C14 C15 111.62(18) . . ?
C9 C14 C16 112.12(18) . . ?
C15 C14 C16 110.88(18) . . ?
C9 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
C16 C14 H14A 107.3 . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C26 120.9(2) . . ?
C20 C21 C26 121.61(18) . . ?
C34 C32 C35 116.0(2) . . ?
C34 C32 C33 122.7(2) . . ?
C35 C32 C33 119.6(2) . . ?
C34 C32 Ni1A 72.3(2) . . ?
C35 C32 Ni1A 73.6(3) . . ?
C33 C32 Ni1A 111.3(4) . . ?
C34 C32 Ni1 70.90(14) . . ?
C35 C32 Ni1 68.67(13) . . ?
C33 C32 Ni1 118.30(17) . . ?
Ni1A C32 Ni1 7.4(3) . . ?
C21 C26 C28 110.3(2) . . ?
C21 C26 C27 113.2(2) . . ?
C28 C26 C27 110.4(2) . . ?
C21 C26 H26A 107.6 . . ?
C28 C26 H26A 107.6 . . ?
C27 C26 H26A 107.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C32 C35 Ni1 69.70(13) . . ?
C32 C35 Ni1A 65.5(3) . . ?
Ni1 C35 Ni1A 6.8(3) . . ?
C32 C35 H35A 116.7 . . ?
Ni1 C35 H35A 116.7 . . ?
Ni1A C35 H35A 123.1 . . ?
C32 C35 H35B 116.7 . . ?
Ni1 C35 H35B 116.7 . . ?
Ni1A C35 H35B 113.1 . . ?
H35A C35 H35B 113.7 . . ?
C10 C11 C12 120.36(19) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C20 C25 C24 117.0(2) . . ?
C20 C25 C29 122.43(18) . . ?
C24 C25 C29 120.5(2) . . ?
C13 C17 C19 109.9(2) . . ?
C13 C17 C18 111.90(18) . . ?
C19 C17 C18 111.0(2) . . ?
C13 C17 H17A 108.0 . . ?
C19 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C34 Ni1 68.64(14) . . ?
C32 C34 Ni1A 67.0(2) . . ?
Ni1 C34 Ni1A 7.3(3) . . ?
C32 C34 H34A 116.8 . . ?
Ni1 C34 H34A 116.8 . . ?
Ni1A C34 H34A 110.8 . . ?
C32 C34 H34B 116.8 . . ?
Ni1 C34 H34B 116.8 . . ?
Ni1A C34 H34B 124.0 . . ?
H34A C34 H34B 113.8 . . ?
C25 C29 C31 111.2(2) . . ?
C25 C29 C30 112.6(2) . . ?
C31 C29 C30 109.9(2) . . ?
C25 C29 H29A 107.6 . . ?
C31 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
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 . . ?
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 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 Ni1 O1 92.15(12) . . ?
N2 Ni1 C35 97.74(13) . . ?
O1 Ni1 C35 168.19(16) . . ?
N2 Ni1 C32 132.68(15) . . ?
O1 Ni1 C32 131.92(14) . . ?
C35 Ni1 C32 41.62(10) . . ?
N2 Ni1 C34 170.10(15) . . ?
O1 Ni1 C34 96.94(13) . . ?
C35 Ni1 C34 72.80(12) . . ?
C32 Ni1 C34 40.45(10) . . ?
O1 Ni1A N2 91.6(3) . . ?
O1 Ni1A C32 136.6(4) . . ?
N2 Ni1A C32 131.5(4) . . ?
O1 Ni1A C34 97.8(3) . . ?
N2 Ni1A C34 158.1(6) . . ?
C32 Ni1A C34 40.69(16) . . ?
O1 Ni1A C35 157.9(6) . . ?
N2 Ni1A C35 93.3(3) . . ?
C32 Ni1A C35 40.94(16) . . ?
C34 Ni1A C35 70.9(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
N1 Zn1 O1 C1 58.01(12) . . . . ?
Br1A Zn1 O1 C1 168.66(17) . . . . ?
Br1 Zn1 O1 C1 170.84(11) . . . . ?
Br2 Zn1 O1 C1 -55.69(11) . . . . ?
N1 Zn1 O1 Ni1A -143.6(3) . . . . ?
Br1A Zn1 O1 Ni1A -33.0(3) . . . . ?
Br1 Zn1 O1 Ni1A -30.8(3) . . . . ?
Br2 Zn1 O1 Ni1A 102.7(3) . . . . ?
N1 Zn1 O1 Ni1 -140.78(12) . . . . ?
Br1A Zn1 O1 Ni1 -30.13(19) . . . . ?
Br1 Zn1 O1 Ni1 -27.94(13) . . . . ?
Br2 Zn1 O1 Ni1 105.52(11) . . . . ?
O1 Zn1 N1 C7 -36.26(14) . . . . ?
Br1A Zn1 N1 C7 -158.3(4) . . . . ?
Br1 Zn1 N1 C7 -150.08(13) . . . . ?
Br2 Zn1 N1 C7 67.50(14) . . . . ?
O1 Zn1 N1 C8 145.94(14) . . . . ?
Br1A Zn1 N1 C8 23.9(4) . . . . ?
Br1 Zn1 N1 C8 32.12(15) . . . . ?
Br2 Zn1 N1 C8 -110.30(13) . . . . ?
Ni1A O1 C1 C6 -25.7(4) . . . . ?
Ni1 O1 C1 C6 -31.6(2) . . . . ?
Zn1 O1 C1 C6 130.69(15) . . . . ?
Ni1A O1 C1 C2 153.6(4) . . . . ?
Ni1 O1 C1 C2 147.73(15) . . . . ?
Zn1 O1 C1 C2 -49.99(19) . . . . ?
O1 C1 C2 C3 -173.38(16) . . . . ?
C6 C1 C2 C3 6.0(3) . . . . ?
O1 C1 C2 C7 3.9(3) . . . . ?
C6 C1 C2 C7 -176.74(16) . . . . ?
C8 N1 C7 C2 -177.52(17) . . . . ?
Zn1 N1 C7 C2 4.6(2) . . . . ?
C3 C2 C7 N1 -159.45(18) . . . . ?
C1 C2 C7 N1 23.2(3) . . . . ?
C7 N1 C8 C9 90.2(2) . . . . ?
Zn1 N1 C8 C9 -91.94(18) . . . . ?
C7 N1 C8 C13 -92.2(2) . . . . ?
Zn1 N1 C8 C13 85.63(19) . . . . ?
C00D N2 C20 C25 -76.7(2) . . . . ?
Ni1 N2 C20 C25 98.5(2) . . . . ?
Ni1A N2 C20 C25 106.7(4) . . . . ?
C00D N2 C20 C21 107.3(2) . . . . ?
Ni1 N2 C20 C21 -77.4(2) . . . . ?
Ni1A N2 C20 C21 -69.2(4) . . . . ?
C20 N2 C00D C6 -179.85(17) . . . . ?
Ni1 N2 C00D C6 5.0(3) . . . . ?
Ni1A N2 C00D C6 -3.6(5) . . . . ?
O1 C1 C6 C5 177.49(17) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
O1 C1 C6 C00D -5.1(3) . . . . ?
C2 C1 C6 C00D 175.54(16) . . . . ?
N2 C00D C6 C5 -161.98(18) . . . . ?
N2 C00D C6 C1 20.6(3) . . . . ?
C9 C8 C13 C12 -3.8(3) . . . . ?
N1 C8 C13 C12 178.71(17) . . . . ?
C9 C8 C13 C17 173.10(19) . . . . ?
N1 C8 C13 C17 -4.3(3) . . . . ?
C13 C8 C9 C10 5.2(3) . . . . ?
N1 C8 C9 C10 -177.36(17) . . . . ?
C13 C8 C9 C14 -173.64(18) . . . . ?
N1 C8 C9 C14 3.8(3) . . . . ?
C1 C2 C3 C4 -5.2(3) . . . . ?
C7 C2 C3 C4 177.30(18) . . . . ?
C1 C6 C5 C4 -3.3(3) . . . . ?
C00D C6 C5 C4 179.17(18) . . . . ?
C8 C13 C12 C11 0.1(3) . . . . ?
C17 C13 C12 C11 -176.9(2) . . . . ?
C6 C5 C4 C3 4.2(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C8 C9 C14 C15 -98.5(2) . . . . ?
C10 C9 C14 C15 82.7(2) . . . . ?
C8 C9 C14 C16 136.35(19) . . . . ?
C10 C9 C14 C16 -42.4(3) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
N2 C20 C21 C22 177.25(19) . . . . ?
C25 C20 C21 C26 -179.9(2) . . . . ?
N2 C20 C21 C26 -4.1(3) . . . . ?
C22 C21 C26 C28 89.9(3) . . . . ?
C20 C21 C26 C28 -88.7(3) . . . . ?
C22 C21 C26 C27 -34.3(3) . . . . ?
C20 C21 C26 C27 147.1(2) . . . . ?
C8 C9 C10 C11 -2.7(3) . . . . ?
C14 C9 C10 C11 176.07(19) . . . . ?
C34 C32 C35 Ni1 54.45(19) . . . . ?
C33 C32 C35 Ni1 -111.3(2) . . . . ?
Ni1A C32 C35 Ni1 -5.8(3) . . . . ?
C34 C32 C35 Ni1A 60.3(3) . . . . ?
C33 C32 C35 Ni1A -105.5(4) . . . . ?
Ni1 C32 C35 Ni1A 5.8(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C13 C12 C11 C10 2.2(3) . . . . ?
C21 C20 C25 C24 -2.4(3) . . . . ?
N2 C20 C25 C24 -178.2(2) . . . . ?
C21 C20 C25 C29 175.4(2) . . . . ?
N2 C20 C25 C29 -0.3(3) . . . . ?
C8 C13 C17 C19 -110.3(2) . . . . ?
C12 C13 C17 C19 66.6(3) . . . . ?
C8 C13 C17 C18 126.0(2) . . . . ?
C12 C13 C17 C18 -57.2(3) . . . . ?
C35 C32 C34 Ni1 -53.32(18) . . . . ?
C33 C32 C34 Ni1 112.0(2) . . . . ?
Ni1A C32 C34 Ni1 7.6(3) . . . . ?
C35 C32 C34 Ni1A -60.9(4) . . . . ?
C33 C32 C34 Ni1A 104.3(4) . . . . ?
Ni1 C32 C34 Ni1A -7.6(3) . . . . ?
C20 C25 C29 C31 104.2(3) . . . . ?
C24 C25 C29 C31 -78.0(3) . . . . ?
C20 C25 C29 C30 -131.9(2) . . . . ?
C24 C25 C29 C30 45.8(3) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C26 C21 C22 C23 -178.0(2) . . . . ?
C20 C25 C24 C23 1.3(4) . . . . ?
C29 C25 C24 C23 -176.6(3) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C25 C24 C23 C22 0.7(4) . . . . ?
C00D N2 Ni1 O1 -30.33(17) . . . . ?
C20 N2 Ni1 O1 154.61(14) . . . . ?
Ni1A N2 Ni1 O1 78.8(19) . . . . ?
C00D N2 Ni1 C35 143.20(17) . . . . ?
C20 N2 Ni1 C35 -31.86(18) . . . . ?
Ni1A N2 Ni1 C35 -108(2) . . . . ?
C00D N2 Ni1 C32 168.93(17) . . . . ?
C20 N2 Ni1 C32 -6.1(2) . . . . ?
Ni1A N2 Ni1 C32 -82.0(19) . . . . ?
C00D N2 Ni1 C34 126.4(7) . . . . ?
C20 N2 Ni1 C34 -48.7(8) . . . . ?
Ni1A N2 Ni1 C34 -125(2) . . . . ?
C1 O1 Ni1 N2 43.36(15) . . . . ?
Ni1A O1 Ni1 N2 -97(2) . . . . ?
Zn1 O1 Ni1 N2 -116.77(9) . . . . ?
C1 O1 Ni1 C35 -103.6(6) . . . . ?
Ni1A O1 Ni1 C35 116(2) . . . . ?
Zn1 O1 Ni1 C35 96.3(6) . . . . ?
C1 O1 Ni1 C32 -155.65(16) . . . . ?
Ni1A O1 Ni1 C32 64(2) . . . . ?
Zn1 O1 Ni1 C32 44.2(2) . . . . ?
C1 O1 Ni1 C34 -132.71(15) . . . . ?
Ni1A O1 Ni1 C34 86(2) . . . . ?
Zn1 O1 Ni1 C34 67.16(13) . . . . ?
C32 C35 Ni1 N2 151.29(15) . . . . ?
Ni1A C35 Ni1 N2 100(2) . . . . ?
C32 C35 Ni1 O1 -62.1(6) . . . . ?
Ni1A C35 Ni1 O1 -113(2) . . . . ?
Ni1A C35 Ni1 C32 -51(2) . . . . ?
C32 C35 Ni1 C34 -31.70(15) . . . . ?
Ni1A C35 Ni1 C34 -83(2) . . . . ?
C34 C32 Ni1 N2 -169.67(18) . . . . ?
C35 C32 Ni1 N2 -40.4(2) . . . . ?
C33 C32 Ni1 N2 72.8(2) . . . . ?
Ni1A C32 Ni1 N2 90(2) . . . . ?
C34 C32 Ni1 O1 36.6(2) . . . . ?
C35 C32 Ni1 O1 165.93(18) . . . . ?
C33 C32 Ni1 O1 -81.0(2) . . . . ?
Ni1A C32 Ni1 O1 -63.4(19) . . . . ?
C34 C32 Ni1 C35 -129.3(2) . . . . ?
C33 C32 Ni1 C35 113.1(2) . . . . ?
Ni1A C32 Ni1 C35 131(2) . . . . ?
C35 C32 Ni1 C34 129.3(2) . . . . ?
C33 C32 Ni1 C34 -117.6(2) . . . . ?
Ni1A C32 Ni1 C34 -100(2) . . . . ?
C32 C34 Ni1 N2 50.0(8) . . . . ?
Ni1A C34 Ni1 N2 125(2) . . . . ?
C32 C34 Ni1 O1 -153.45(15) . . . . ?
Ni1A C34 Ni1 O1 -78.2(19) . . . . ?
C32 C34 Ni1 C35 32.54(15) . . . . ?
Ni1A C34 Ni1 C35 107.8(19) . . . . ?
Ni1A C34 Ni1 C32 75.2(19) . . . . ?
C1 O1 Ni1A N2 32.5(5) . . . . ?
Ni1 O1 Ni1A N2 75(2) . . . . ?
Zn1 O1 Ni1A N2 -123.0(3) . . . . ?
C1 O1 Ni1A C32 -141.8(7) . . . . ?
Ni1 O1 Ni1A C32 -99(2) . . . . ?
Zn1 O1 Ni1A C32 62.6(9) . . . . ?
C1 O1 Ni1A C34 -127.6(3) . . . . ?
Ni1 O1 Ni1A C34 -85(2) . . . . ?
Zn1 O1 Ni1A C34 76.9(4) . . . . ?
C1 O1 Ni1A C35 -70.4(12) . . . . ?
Ni1 O1 Ni1A C35 -28.0(15) . . . . ?
Zn1 O1 Ni1A C35 134.1(11) . . . . ?
C00D N2 Ni1A O1 -17.9(6) . . . . ?
C20 N2 Ni1A O1 158.4(2) . . . . ?
Ni1 N2 Ni1A O1 -93(2) . . . . ?
C00D N2 Ni1A C32 156.9(5) . . . . ?
C20 N2 Ni1A C32 -26.8(9) . . . . ?
Ni1 N2 Ni1A C32 81(2) . . . . ?
C00D N2 Ni1A C34 97.8(10) . . . . ?
C20 N2 Ni1A C34 -85.9(11) . . . . ?
Ni1 N2 Ni1A C34 22.2(13) . . . . ?
C00D N2 Ni1A C35 140.5(2) . . . . ?
C20 N2 Ni1A C35 -43.2(5) . . . . ?
Ni1 N2 Ni1A C35 64.9(19) . . . . ?
C34 C32 Ni1A O1 22.0(8) . . . . ?
C35 C32 Ni1A O1 147.0(9) . . . . ?
C33 C32 Ni1A O1 -97.0(8) . . . . ?
Ni1 C32 Ni1A O1 100(2) . . . . ?
C34 C32 Ni1A N2 -150.5(8) . . . . ?
C35 C32 Ni1A N2 -25.5(7) . . . . ?
C33 C32 Ni1A N2 90.5(8) . . . . ?
Ni1 C32 Ni1A N2 -73(2) . . . . ?
C35 C32 Ni1A C34 125.0(3) . . . . ?
C33 C32 Ni1A C34 -119.0(2) . . . . ?
Ni1 C32 Ni1A C34 78(2) . . . . ?
C34 C32 Ni1A C35 -125.0(3) . . . . ?
C33 C32 Ni1A C35 116.0(3) . . . . ?
Ni1 C32 Ni1A C35 -47(2) . . . . ?
C32 C34 Ni1A O1 -165.0(5) . . . . ?
Ni1 C34 Ni1A O1 93.1(19) . . . . ?
C32 C34 Ni1A N2 80.4(10) . . . . ?
Ni1 C34 Ni1A N2 -21.5(12) . . . . ?
Ni1 C34 Ni1A C32 -101.9(19) . . . . ?
C32 C34 Ni1A C35 34.61(17) . . . . ?
Ni1 C34 Ni1A C35 -67.3(19) . . . . ?
C32 C35 Ni1A O1 -96.3(12) . . . . ?
Ni1 C35 Ni1A O1 30.6(15) . . . . ?
C32 C35 Ni1A N2 161.2(5) . . . . ?
Ni1 C35 Ni1A N2 -72(2) . . . . ?
Ni1 C35 Ni1A C32 127(2) . . . . ?
C32 C35 Ni1A C34 -34.41(19) . . . . ?
Ni1 C35 Ni1A C34 92(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.085

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.034 0.250 184 39 ' '
2 0.500 -0.035 0.750 182 38 ' '
3 0.000 0.466 0.750 184 38 ' '
4 0.000 0.535 0.250 182 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_16264_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1525489'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Br2 N2 Ni O, C7 H8'
_chemical_formula_sum            'C39 H48 Br2 N2 Ni O'
_chemical_formula_weight         779.28

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'
Br Br -0.2901 2.4595 '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           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                   14.2254(4)
_cell_length_b                   15.6563(5)
_cell_length_c                   18.0121(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5340(10)
_cell_angle_gamma                90.00
_cell_volume                     3731.59(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.599
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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 SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49208
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         30.54
_reflns_number_total             11389
_reflns_number_gt                7950
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0241P)²+4.2212P] 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         11389
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
O1 O 0.31933(13) 0.79789(11) 0.48994(9) 0.0255(4) Uani 1 1 d . . .
N2 N 0.24655(14) 0.94921(12) 0.39908(11) 0.0206(4) Uani 1 1 d . . .
N1 N 0.36978(16) 0.66411(13) 0.58058(13) 0.0254(4) Uani 1 1 d . . .
C2 C 0.32284(17) 0.79849(14) 0.62157(13) 0.0199(4) Uani 1 1 d . . .
C1 C 0.30421(17) 0.84029(14) 0.54671(13) 0.0192(4) Uani 1 1 d . A .
C6 C 0.27028(17) 0.92604(15) 0.53927(13) 0.0199(4) Uani 1 1 d . . .
C20 C 0.24599(17) 0.97521(15) 0.46675(14) 0.0218(5) Uani 1 1 d . A .
H20A H 0.2276 1.0332 0.4693 0.026 Uiso 1 1 calc R . .
C21 C 0.21049(17) 1.01142(14) 0.33476(13) 0.0206(5) Uani 1 1 d . A .
C7 C 0.35319(18) 0.71111(15) 0.63352(14) 0.0234(5) Uani 1 1 d . A .
H7A H 0.3617 0.6859 0.6835 0.028 Uiso 1 1 calc R . .
C3 C 0.30599(18) 0.84096(16) 0.68403(13) 0.0240(5) Uani 1 1 d . A .
H3A H 0.3181 0.8120 0.7330 0.029 Uiso 1 1 calc R . .
C26 C 0.28174(18) 1.05924(15) 0.31618(13) 0.0221(5) Uani 1 1 d . . .
C4 C 0.27230(19) 0.92374(16) 0.67541(14) 0.0258(5) Uani 1 1 d . . .
H4A H 0.2604 0.9519 0.7178 0.031 Uiso 1 1 calc R A .
C22 C 0.10612(18) 1.02174(16) 0.29654(14) 0.0259(5) Uani 1 1 d . . .
C5 C 0.25580(18) 0.96599(15) 0.60370(14) 0.0241(5) Uani 1 1 d . A .
H5A H 0.2340 1.0238 0.5984 0.029 Uiso 1 1 calc R . .
C8 C 0.38641(18) 0.57277(14) 0.58959(13) 0.0226(5) Uani 1 1 d . A .
C9 C 0.48498(18) 0.54211(15) 0.61061(13) 0.0238(5) Uani 1 1 d . . .
C30 C 0.39417(18) 1.04527(17) 0.35999(14) 0.0256(5) Uani 1 1 d . A .
H30A H 0.4028 0.9866 0.3836 0.031 Uiso 1 1 calc R . .
C10 C 0.49708(19) 0.45362(16) 0.61879(14) 0.0275(5) Uani 1 1 d . A .
H10A H 0.5625 0.4294 0.6324 0.033 Uiso 1 1 calc R . .
C12 C 0.3186(2) 0.43381(16) 0.58546(14) 0.0283(5) Uani 1 1 d . A .
H12A H 0.2634 0.3962 0.5776 0.034 Uiso 1 1 calc R . .
C13 C 0.30127(18) 0.52133(15) 0.57483(13) 0.0240(5) Uani 1 1 d . . .
C25 C 0.2443(2) 1.12188(16) 0.25733(15) 0.0299(6) Uani 1 1 d . A .
H25A H 0.2903 1.1555 0.2426 0.036 Uiso 1 1 calc R . .
C11 C 0.4152(2) 0.40104(16) 0.60730(15) 0.0301(6) Uani 1 1 d . . .
H11A H 0.4254 0.3412 0.6145 0.036 Uiso 1 1 calc R A .
C27 C 0.03081(18) 0.96727(18) 0.31698(15) 0.0312(6) Uani 1 1 d . A .
H27A H 0.0678 0.9161 0.3468 0.037 Uiso 1 1 calc R . .
C17 C 0.19501(19) 0.55771(18) 0.54653(16) 0.0318(6) Uani 1 1 d . A .
H17A H 0.1981 0.6153 0.5236 0.038 Uiso 1 1 calc R . .
C14 C 0.57335(19) 0.60252(17) 0.62448(16) 0.0302(6) Uani 1 1 d . A .
H14A H 0.5487 0.6514 0.5865 0.036 Uiso 1 1 calc R . .
C23 C 0.0733(2) 1.08626(18) 0.23920(15) 0.0328(6) Uani 1 1 d . A .
H23A H 0.0030 1.0963 0.2129 0.039 Uiso 1 1 calc R . .
C24 C 0.1419(2) 1.13575(18) 0.22024(16) 0.0361(6) Uani 1 1 d . . .
H24A H 0.1183 1.1796 0.1814 0.043 Uiso 1 1 calc R A .
C32 C 0.4536(2) 1.0483(2) 0.30492(16) 0.0368(6) Uani 1 1 d . . .
H32A H 0.4246 1.0074 0.2612 0.055 Uiso 1 1 calc R A .
H32B H 0.5243 1.0334 0.3351 0.055 Uiso 1 1 calc R . .
H32C H 0.4500 1.1059 0.2829 0.055 Uiso 1 1 calc R . .
C16 C 0.6612(2) 0.5613(2) 0.60876(17) 0.0371(6) Uani 1 1 d . . .
H16A H 0.6373 0.5387 0.5543 0.056 Uiso 1 1 calc R A .
H16B H 0.6890 0.5147 0.6468 0.056 Uiso 1 1 calc R . .
H16C H 0.7138 0.6041 0.6151 0.056 Uiso 1 1 calc R . .
C18 C 0.1587(2) 0.5714(2) 0.61515(18) 0.0409(7) Uani 1 1 d . . .
H18A H 0.2082 0.6060 0.6565 0.061 Uiso 1 1 calc R A .
H18B H 0.1511 0.5160 0.6376 0.061 Uiso 1 1 calc R . .
H18C H 0.0935 0.6010 0.5956 0.061 Uiso 1 1 calc R . .
C31 C 0.4375(2) 1.1079(2) 0.42908(17) 0.0400(7) Uani 1 1 d . . .
H31A H 0.3983 1.1046 0.4638 0.060 Uiso 1 1 calc R A .
H31B H 0.4338 1.1661 0.4080 0.060 Uiso 1 1 calc R . .
H31C H 0.5081 1.0933 0.4598 0.060 Uiso 1 1 calc R . .
C15 C 0.6094(2) 0.63901(19) 0.70971(17) 0.0394(7) Uani 1 1 d . . .
H15A H 0.6664 0.6779 0.7178 0.059 Uiso 1 1 calc R A .
H15B H 0.6310 0.5921 0.7484 0.059 Uiso 1 1 calc R . .
H15C H 0.5539 0.6703 0.7173 0.059 Uiso 1 1 calc R . .
C35 C 0.1521(2) 0.20080(17) 0.56860(18) 0.0394(7) Uani 1 1 d . . .
H35A H 0.1480 0.1862 0.6185 0.047 Uiso 1 1 calc R . .
C34 C 0.0636(2) 0.21575(19) 0.5032(2) 0.0430(7) Uani 1 1 d . . .
C28 C -0.0109(2) 1.0159(2) 0.3724(2) 0.0457(8) Uani 1 1 d . . .
H28A H 0.0454 1.0354 0.4198 0.069 Uiso 1 1 calc R A .
H28B H -0.0547 0.9780 0.3886 0.069 Uiso 1 1 calc R . .
H28C H -0.0499 1.0654 0.3440 0.069 Uiso 1 1 calc R . .
C29 C -0.0551(2) 0.9353(2) 0.24262(19) 0.0526(9) Uani 1 1 d . . .
H29A H -0.0269 0.9042 0.2084 0.079 Uiso 1 1 calc R A .
H29B H -0.0946 0.9841 0.2132 0.079 Uiso 1 1 calc R . .
H29C H -0.0990 0.8971 0.2586 0.079 Uiso 1 1 calc R . .
C36 C 0.2446(3) 0.20661(19) 0.5625(2) 0.0523(9) Uani 1 1 d . . .
H36A H 0.3034 0.1965 0.6084 0.063 Uiso 1 1 calc R . .
C39 C 0.0737(3) 0.2347(2) 0.4310(2) 0.0549(9) Uani 1 1 d . . .
H39A H 0.0155 0.2448 0.3846 0.066 Uiso 1 1 calc R . .
C19 C 0.1220(2) 0.5048(3) 0.4801(2) 0.0602(10) Uani 1 1 d . . .
H19A H 0.1485 0.4976 0.4374 0.090 Uiso 1 1 calc R A .
H19B H 0.0564 0.5338 0.4589 0.090 Uiso 1 1 calc R . .
H19C H 0.1137 0.4486 0.5009 0.090 Uiso 1 1 calc R . .
C37 C 0.2544(3) 0.2261(2) 0.4940(3) 0.0593(10) Uani 1 1 d . . .
H37A H 0.3198 0.2311 0.4915 0.071 Uiso 1 1 calc R . .
C38 C 0.1706(4) 0.2389(2) 0.4273(2) 0.0637(11) Uani 1 1 d . . .
H38A H 0.1776 0.2507 0.3778 0.076 Uiso 1 1 calc R . .
C33 C -0.0372(3) 0.2091(3) 0.5104(3) 0.0823(14) Uani 1 1 d . . .
H33A H -0.0283 0.1956 0.5657 0.123 Uiso 1 1 calc R . .
H33B H -0.0766 0.1637 0.4751 0.123 Uiso 1 1 calc R . .
H33C H -0.0731 0.2636 0.4951 0.123 Uiso 1 1 calc R . .
Ni1 Ni 0.28667(3) 0.83100(2) 0.379873(18) 0.02156(8) Uani 0.9233(8) 1 d P A 1
Br1 Br 0.43854(3) 0.81208(3) 0.35468(2) 0.03059(9) Uani 0.9233(8) 1 d P A 1
Br2 Br 0.14696(3) 0.75019(2) 0.30004(2) 0.04868(11) Uani 0.9233(8) 1 d P A 1
Br1A Br 0.2134(3) 0.6496(3) 0.3581(2) 0.0404(11) Uani 0.0767(8) 1 d P A 2
Ni1A Ni 0.3514(3) 0.7217(3) 0.4532(2) 0.0245(10) Uani 0.0767(8) 1 d P A 2
Br2A Br 0.4429(4) 0.7817(4) 0.3794(3) 0.0374(13) Uani 0.0767(8) 1 d P A 2
HN1 H 0.362(2) 0.6867(16) 0.5407(16) 0.020(7) Uiso 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
O1 C1 1.302(3) . ?
O1 Ni1A 1.513(4) . ?
O1 Ni1 1.9336(16) . ?
N2 C20 1.288(3) . ?
N2 C21 1.455(3) . ?
N2 Ni1 2.004(2) . ?
N1 C7 1.293(3) . ?
N1 C8 1.449(3) . ?
N1 Ni1A 2.389(5) . ?
N1 HN1 0.77(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.427(3) . ?
C2 C1 1.433(3) . ?
C1 C6 1.416(3) . ?
C6 C5 1.399(3) . ?
C6 C20 1.445(3) . ?
C20 H20A 0.9500 . ?
C21 C26 1.396(3) . ?
C21 C22 1.398(3) . ?
C7 H7A 0.9500 . ?
C3 C4 1.371(3) . ?
C3 H3A 0.9500 . ?
C26 C25 1.398(3) . ?
C26 C30 1.517(3) . ?
C4 C5 1.392(3) . ?
C4 H4A 0.9500 . ?
C22 C23 1.397(3) . ?
C22 C27 1.517(3) . ?
C5 H5A 0.9500 . ?
C8 C9 1.396(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.519(3) . ?
C30 C32 1.522(3) . ?
C30 C31 1.526(3) . ?
C30 H30A 1.0000 . ?
C10 C11 1.378(4) . ?
C10 H10A 0.9500 . ?
C12 C11 1.382(4) . ?
C12 C13 1.393(3) . ?
C12 H12A 0.9500 . ?
C13 C17 1.518(3) . ?
C25 C24 1.379(4) . ?
C25 H25A 0.9500 . ?
C11 H11A 0.9500 . ?
C27 C29 1.529(4) . ?
C27 C28 1.537(4) . ?
C27 H27A 1.0000 . ?
C17 C19 1.512(4) . ?
C17 C18 1.519(4) . ?
C17 H17A 1.0000 . ?
C14 C16 1.522(4) . ?
C14 C15 1.539(4) . ?
C14 H14A 1.0000 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 C36 1.362(5) . ?
C35 C34 1.392(4) . ?
C35 H35A 0.9500 . ?
C34 C39 1.392(5) . ?
C34 C33 1.491(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 C37 1.328(5) . ?
C36 H36A 0.9500 . ?
C39 C38 1.406(5) . ?
C39 H39A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 C38 1.362(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ni1 Br2 2.3496(5) . ?
Ni1 Br1 2.3835(5) . ?
Br1A Ni1A 2.365(5) . ?
Ni1A Br2A 2.368(6) . ?
Ni1A HN1 1.62(3) . ?

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
C1 O1 Ni1A 155.4(2) . . ?
C1 O1 Ni1 128.46(15) . . ?
Ni1A O1 Ni1 76.11(17) . . ?
C20 N2 C21 114.8(2) . . ?
C20 N2 Ni1 123.80(16) . . ?
C21 N2 Ni1 121.35(15) . . ?
C7 N1 C8 123.1(2) . . ?
C7 N1 Ni1A 120.55(19) . . ?
C8 N1 Ni1A 115.85(17) . . ?
C7 N1 HN1 115(2) . . ?
C8 N1 HN1 121(2) . . ?
Ni1A N1 HN1 5.6(19) . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 121.4(2) . . ?
O1 C1 C6 123.9(2) . . ?
O1 C1 C2 118.6(2) . . ?
C6 C1 C2 117.44(19) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C20 116.9(2) . . ?
C1 C6 C20 123.4(2) . . ?
N2 C20 C6 127.2(2) . . ?
N2 C20 H20A 116.4 . . ?
C6 C20 H20A 116.4 . . ?
C26 C21 C22 123.6(2) . . ?
C26 C21 N2 118.4(2) . . ?
C22 C21 N2 118.0(2) . . ?
N1 C7 C2 124.2(2) . . ?
N1 C7 H7A 117.9 . . ?
C2 C7 H7A 117.9 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C21 C26 C25 116.8(2) . . ?
C21 C26 C30 121.2(2) . . ?
C25 C26 C30 122.1(2) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C27 120.8(2) . . ?
C21 C22 C27 122.2(2) . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 118.9 . . ?
C9 C8 C13 124.6(2) . . ?
C9 C8 N1 118.4(2) . . ?
C13 C8 N1 117.0(2) . . ?
C8 C9 C10 116.2(2) . . ?
C8 C9 C14 121.2(2) . . ?
C10 C9 C14 122.5(2) . . ?
C26 C30 C32 112.8(2) . . ?
C26 C30 C31 111.4(2) . . ?
C32 C30 C31 111.0(2) . . ?
C26 C30 H30A 107.1 . . ?
C32 C30 H30A 107.1 . . ?
C31 C30 H30A 107.1 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 116.3(2) . . ?
C12 C13 C17 121.3(2) . . ?
C8 C13 C17 122.3(2) . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C22 C27 C29 112.4(2) . . ?
C22 C27 C28 110.7(2) . . ?
C29 C27 C28 110.9(2) . . ?
C22 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
C19 C17 C13 111.7(2) . . ?
C19 C17 C18 112.4(3) . . ?
C13 C17 C18 111.9(2) . . ?
C19 C17 H17A 106.8 . . ?
C13 C17 H17A 106.8 . . ?
C18 C17 H17A 106.8 . . ?
C9 C14 C16 113.1(2) . . ?
C9 C14 C15 110.4(2) . . ?
C16 C14 C15 110.3(2) . . ?
C9 C14 H14A 107.6 . . ?
C16 C14 H14A 107.6 . . ?
C15 C14 H14A 107.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C35 C34 C39 117.0(3) . . ?
C35 C34 C33 121.0(3) . . ?
C39 C34 C33 121.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C34 C39 C38 119.6(3) . . ?
C34 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 Ni1 N2 92.70(7) . . ?
O1 Ni1 Br2 108.30(5) . . ?
N2 Ni1 Br2 111.87(6) . . ?
O1 Ni1 Br1 105.57(5) . . ?
N2 Ni1 Br1 118.89(6) . . ?
Br2 Ni1 Br1 116.027(18) . . ?
O1 Ni1A Br1A 112.9(2) . . ?
O1 Ni1A Br2A 104.4(3) . . ?
Br1A Ni1A Br2A 105.3(2) . . ?
O1 Ni1A N1 79.71(18) . . ?
Br1A Ni1A N1 106.51(19) . . ?
Br2A Ni1A N1 143.1(2) . . ?
O1 Ni1A HN1 77.1(9) . . ?
Br1A Ni1A HN1 107.3(10) . . ?
Br2A Ni1A HN1 143.7(10) . . ?
N1 Ni1A HN1 2.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1A O1 C1 C6 176.4(5) . . . . ?
Ni1 O1 C1 C6 -8.0(3) . . . . ?
Ni1A O1 C1 C2 -3.5(6) . . . . ?
Ni1 O1 C1 C2 172.10(15) . . . . ?
C3 C2 C1 O1 -178.9(2) . . . . ?
C7 C2 C1 O1 -2.7(3) . . . . ?
C3 C2 C1 C6 1.2(3) . . . . ?
C7 C2 C1 C6 177.4(2) . . . . ?
O1 C1 C6 C5 179.7(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
O1 C1 C6 C20 1.8(4) . . . . ?
C2 C1 C6 C20 -178.3(2) . . . . ?
C21 N2 C20 C6 175.2(2) . . . . ?
Ni1 N2 C20 C6 -1.9(3) . . . . ?
C5 C6 C20 N2 -174.5(2) . . . . ?
C1 C6 C20 N2 3.4(4) . . . . ?
C20 N2 C21 C26 98.3(3) . . . . ?
Ni1 N2 C21 C26 -84.6(2) . . . . ?
C20 N2 C21 C22 -79.8(3) . . . . ?
Ni1 N2 C21 C22 97.3(2) . . . . ?
C8 N1 C7 C2 -170.9(2) . . . . ?
Ni1A N1 C7 C2 0.4(3) . . . . ?
C3 C2 C7 N1 179.0(2) . . . . ?
C1 C2 C7 N1 2.6(4) . . . . ?
C7 C2 C3 C4 -177.0(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C22 C21 C26 C25 1.7(4) . . . . ?
N2 C21 C26 C25 -176.3(2) . . . . ?
C22 C21 C26 C30 179.8(2) . . . . ?
N2 C21 C26 C30 1.8(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C26 C21 C22 C23 -2.8(4) . . . . ?
N2 C21 C22 C23 175.3(2) . . . . ?
C26 C21 C22 C27 178.6(2) . . . . ?
N2 C21 C22 C27 -3.4(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C1 C6 C5 C4 -0.9(4) . . . . ?
C20 C6 C5 C4 177.1(2) . . . . ?
C7 N1 C8 C9 -103.6(3) . . . . ?
Ni1A N1 C8 C9 84.8(2) . . . . ?
C7 N1 C8 C13 77.7(3) . . . . ?
Ni1A N1 C8 C13 -94.0(2) . . . . ?
C13 C8 C9 C10 -1.5(3) . . . . ?
N1 C8 C9 C10 179.8(2) . . . . ?
C13 C8 C9 C14 179.1(2) . . . . ?
N1 C8 C9 C14 0.5(3) . . . . ?
C21 C26 C30 C32 139.3(2) . . . . ?
C25 C26 C30 C32 -42.7(3) . . . . ?
C21 C26 C30 C31 -95.2(3) . . . . ?
C25 C26 C30 C31 82.8(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C14 C9 C10 C11 178.6(2) . . . . ?
C11 C12 C13 C8 -1.7(3) . . . . ?
C11 C12 C13 C17 176.7(2) . . . . ?
C9 C8 C13 C12 2.7(3) . . . . ?
N1 C8 C13 C12 -178.6(2) . . . . ?
C9 C8 C13 C17 -175.6(2) . . . . ?
N1 C8 C13 C17 3.0(3) . . . . ?
C21 C26 C25 C24 0.5(4) . . . . ?
C30 C26 C25 C24 -177.6(2) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C13 C12 C11 C10 -0.4(4) . . . . ?
C23 C22 C27 C29 46.3(4) . . . . ?
C21 C22 C27 C29 -135.1(3) . . . . ?
C23 C22 C27 C28 -78.3(3) . . . . ?
C21 C22 C27 C28 100.3(3) . . . . ?
C12 C13 C17 C19 -42.3(3) . . . . ?
C8 C13 C17 C19 136.0(3) . . . . ?
C12 C13 C17 C18 84.8(3) . . . . ?
C8 C13 C17 C18 -96.9(3) . . . . ?
C8 C9 C14 C16 -153.3(2) . . . . ?
C10 C9 C14 C16 27.3(3) . . . . ?
C8 C9 C14 C15 82.6(3) . . . . ?
C10 C9 C14 C15 -96.7(3) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C27 C22 C23 C24 -179.7(3) . . . . ?
C26 C25 C24 C23 -1.6(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C36 C35 C34 C39 1.6(4) . . . . ?
C36 C35 C34 C33 179.9(3) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C35 C34 C39 C38 -0.7(5) . . . . ?
C33 C34 C39 C38 -179.0(3) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C36 C37 C38 C39 2.4(5) . . . . ?
C34 C39 C38 C37 -1.2(5) . . . . ?
C1 O1 Ni1 N2 7.41(19) . . . . ?
Ni1A O1 Ni1 N2 -174.48(18) . . . . ?
C1 O1 Ni1 Br2 -106.69(18) . . . . ?
Ni1A O1 Ni1 Br2 71.42(18) . . . . ?
C1 O1 Ni1 Br1 128.42(18) . . . . ?
Ni1A O1 Ni1 Br1 -53.47(18) . . . . ?
C20 N2 Ni1 O1 -2.47(19) . . . . ?
C21 N2 Ni1 O1 -179.31(16) . . . . ?
C20 N2 Ni1 Br2 108.48(18) . . . . ?
C21 N2 Ni1 Br2 -68.36(17) . . . . ?
C20 N2 Ni1 Br1 -111.92(17) . . . . ?
C21 N2 Ni1 Br1 71.24(17) . . . . ?
C1 O1 Ni1A Br1A 109.1(5) . . . . ?
Ni1 O1 Ni1A Br1A -67.4(2) . . . . ?
C1 O1 Ni1A Br2A -137.0(5) . . . . ?
Ni1 O1 Ni1A Br2A 46.5(2) . . . . ?
C1 O1 Ni1A N1 5.4(6) . . . . ?
Ni1 O1 Ni1A N1 -171.08(13) . . . . ?
C7 N1 Ni1A O1 -2.8(3) . . . . ?
C8 N1 Ni1A O1 169.1(2) . . . . ?
C7 N1 Ni1A Br1A -113.8(2) . . . . ?
C8 N1 Ni1A Br1A 58.1(3) . . . . ?
C7 N1 Ni1A Br2A 97.6(4) . . . . ?
C8 N1 Ni1A Br2A -90.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.079
