#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/01/4080159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080159
loop_
_publ_author_name
'Huo, Ping'
'Liu, Wanyun'
'He, Xiaohui'
'Wang, Hongming'
'Chen, Yiwang'
_publ_section_title
;
 Nickel(II) Complexes with Three-Dimensional Geometry α-Diimine Ligands:
 Synthesis and Catalytic Activity toward Copolymerization of Norbornene
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2291
_journal_paper_doi               10.1021/om300883h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C80 H88 Br4 N4 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H92 Br4 Cl4 N4 Ni2'
_chemical_formula_weight         1712.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.502(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.482(2)
_cell_length_b                   17.805(3)
_cell_length_c                   18.236(3)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.29
_cell_volume                     3971.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30424
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+2.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                5749
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300883h_si_002.cif
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3971.4(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        ' C82 H92 Br4 Cl4 N4 Ni2'
_cod_database_code               4080159
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'
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
Ni1 Ni 1.01825(3) 0.032321(17) 0.095428(17) 0.02741(9) Uani 1 1 d .
Br2 Br 1.11118(2) -0.057903(16) 0.026923(14) 0.03908(9) Uani 1 1 d .
Br1 Br 1.13016(2) 0.143580(16) 0.106951(18) 0.04620(9) Uani 1 1 d .
N1 N 1.09034(16) -0.00896(11) 0.20382(11) 0.0278(5) Uani 1 1 d .
N2 N 0.91042(16) 0.07397(10) 0.15995(11) 0.0253(4) Uani 1 1 d .
C1 C 1.0109(3) -0.05964(17) 0.41972(16) 0.0516(8) Uani 1 1 d .
H16 H 1.0766 -0.0853 0.4341 0.062 Uiso 1 1 calc R
C2 C 0.9208(4) -0.08080(18) 0.44733(18) 0.0614(10) Uani 1 1 d .
H15 H 0.9258 -0.1208 0.4807 0.074 Uiso 1 1 calc R
C3 C 0.8239(4) -0.0436(2) 0.42619(18) 0.0630(10) Uani 1 1 d .
H14 H 0.7635 -0.0585 0.4453 0.076 Uiso 1 1 calc R
C4 C 0.8144(3) 0.01643(19) 0.37637(16) 0.0505(8) Uani 1 1 d .
H13 H 0.7482 0.0416 0.3622 0.061 Uiso 1 1 calc R
C5 C 0.9043(2) 0.03801(15) 0.34832(14) 0.0371(6) Uani 1 1 d .
C6 C 1.0033(2) 0.00010(15) 0.37046(14) 0.0376(6) Uani 1 1 d .
C7 C 1.0959(2) 0.03205(16) 0.33738(14) 0.0375(6) Uani 1 1 d .
H2 H 1.1653 0.0056 0.3541 0.045 Uiso 1 1 calc R
C8 C 1.1030(2) 0.11602(16) 0.35581(14) 0.0386(6) Uani 1 1 d .
C9 C 1.0045(2) 0.15364(15) 0.33635(14) 0.0377(6) Uani 1 1 d .
C10 C 0.9107(2) 0.10425(15) 0.29637(14) 0.0343(6) Uani 1 1 d .
H5 H 0.8414 0.1314 0.2822 0.041 Uiso 1 1 calc R
C11 C 1.1960(3) 0.1550(2) 0.39099(16) 0.0536(8) Uani 1 1 d .
H9 H 1.2632 0.1308 0.4037 0.064 Uiso 1 1 calc R
C12 C 1.1861(4) 0.2307(2) 0.40658(18) 0.0664(11) Uani 1 1 d .
H10 H 1.2480 0.2575 0.4289 0.080 Uiso 1 1 calc R
C13 C 1.0881(4) 0.2665(2) 0.39003(18) 0.0677(11) Uani 1 1 d .
H11 H 1.0832 0.3168 0.4028 0.081 Uiso 1 1 calc R
C14 C 0.9965(3) 0.22886(17) 0.35462(16) 0.0524(8) Uani 1 1 d .
H12 H 0.9295 0.2535 0.3429 0.063 Uiso 1 1 calc R
C15 C 1.0554(2) 0.02892(14) 0.25340(13) 0.0277(5) Uani 1 1 d .
C16 C 0.9521(2) 0.07271(13) 0.22960(13) 0.0268(5) Uani 1 1 d .
C17 C 1.1730(2) -0.06628(14) 0.22621(14) 0.0329(6) Uani 1 1 d .
C18 C 1.2842(2) -0.04820(17) 0.24545(16) 0.0420(7) Uani 1 1 d .
C19 C 1.3563(3) -0.1074(2) 0.26659(19) 0.0560(9) Uani 1 1 d .
H21 H 1.4308 -0.0972 0.2792 0.067 Uiso 1 1 calc R
C20 C 1.3221(3) -0.1800(2) 0.26958(19) 0.0612(9) Uani 1 1 d .
H20 H 1.3726 -0.2181 0.2845 0.073 Uiso 1 1 calc R
C21 C 1.2123(3) -0.19605(17) 0.25027(19) 0.0550(8) Uani 1 1 d .
H19 H 1.1891 -0.2455 0.2523 0.066 Uiso 1 1 calc R
C22 C 1.1357(2) -0.14004(16) 0.22785(16) 0.0426(7) Uani 1 1 d .
C23 C 0.80221(19) 0.10360(14) 0.13172(13) 0.0280(5) Uani 1 1 d .
C24 C 0.7829(2) 0.18096(14) 0.12536(14) 0.0333(6) Uani 1 1 d .
C25 C 0.6762(2) 0.20377(17) 0.09595(17) 0.0442(7) Uani 1 1 d .
H31 H 0.6608 0.2548 0.0905 0.053 Uiso 1 1 calc R
C26 C 0.5936(2) 0.15306(18) 0.07492(18) 0.0506(8) Uani 1 1 d .
H32 H 0.5226 0.1698 0.0570 0.061 Uiso 1 1 calc R
C27 C 0.6152(2) 0.07714(17) 0.08020(17) 0.0446(7) Uani 1 1 d .
H33 H 0.5585 0.0432 0.0652 0.054 Uiso 1 1 calc R
C28 C 0.7200(2) 0.05037(14) 0.10748(14) 0.0330(6) Uani 1 1 d .
C29 C 1.3290(3) 0.03049(19) 0.2416(2) 0.0590(9) Uani 1 1 d .
H23 H 1.2678 0.0658 0.2363 0.071 Uiso 1 1 calc R
C30 C 1.4118(3) 0.0512(2) 0.3129(3) 0.0917(14) Uani 1 1 d .
H25A H 1.3808 0.0409 0.3560 0.138 Uiso 1 1 calc R
H25B H 1.4293 0.1036 0.3118 0.138 Uiso 1 1 calc R
H25C H 1.4771 0.0220 0.3156 0.138 Uiso 1 1 calc R
C31 C 1.3803(4) 0.0379(3) 0.1731(3) 0.0970(16) Uani 1 1 d .
H24A H 1.4410 0.0040 0.1774 0.145 Uiso 1 1 calc R
H24B H 1.4053 0.0885 0.1695 0.145 Uiso 1 1 calc R
H24C H 1.3269 0.0258 0.1290 0.145 Uiso 1 1 calc R
C32 C 1.0152(3) -0.16158(17) 0.2069(2) 0.0637(10) Uani 1 1 d .
H26 H 0.9722 -0.1152 0.1978 0.076 Uiso 1 1 calc R
C33 C 0.9907(4) -0.2085(3) 0.1360(2) 0.0933(15) Uani 1 1 d .
H28A H 1.0111 -0.1810 0.0956 0.140 Uiso 1 1 calc R
H28B H 0.9139 -0.2197 0.1238 0.140 Uiso 1 1 calc R
H28C H 1.0315 -0.2545 0.1438 0.140 Uiso 1 1 calc R
C34 C 0.9780(4) -0.2044(3) 0.2701(3) 0.0944(15) Uani 1 1 d .
H27A H 0.9000 -0.2106 0.2582 0.142 Uiso 1 1 calc R
H27B H 0.9981 -0.1766 0.3159 0.142 Uiso 1 1 calc R
H27C H 1.0125 -0.2528 0.2759 0.142 Uiso 1 1 calc R
C35 C 0.8720(2) 0.23922(14) 0.14618(15) 0.0372(6) Uani 1 1 d .
H38 H 0.9372 0.2143 0.1745 0.045 Uiso 1 1 calc R
C36 C 0.8381(3) 0.30084(17) 0.19526(18) 0.0533(8) Uani 1 1 d .
H39A H 0.7833 0.3320 0.1655 0.080 Uiso 1 1 calc R
H39B H 0.9007 0.3309 0.2161 0.080 Uiso 1 1 calc R
H39C H 0.8091 0.2784 0.2350 0.080 Uiso 1 1 calc R
C37 C 0.9015(3) 0.27483(18) 0.07618(18) 0.0528(8) Uani 1 1 d .
H40A H 0.9220 0.2362 0.0450 0.079 Uiso 1 1 calc R
H40B H 0.9615 0.3090 0.0908 0.079 Uiso 1 1 calc R
H40C H 0.8394 0.3017 0.0489 0.079 Uiso 1 1 calc R
C38 C 0.7428(2) -0.03321(15) 0.11247(16) 0.0423(7) Uani 1 1 d .
H35 H 0.8207 -0.0399 0.1123 0.051 Uiso 1 1 calc R
C39 C 0.7229(4) -0.0656(2) 0.1847(2) 0.0782(12) Uani 1 1 d .
H36A H 0.7677 -0.0400 0.2261 0.117 Uiso 1 1 calc R
H36B H 0.7410 -0.1181 0.1870 0.117 Uiso 1 1 calc R
H36C H 0.6473 -0.0595 0.1872 0.117 Uiso 1 1 calc R
C40 C 0.6795(3) -0.0775(2) 0.0466(2) 0.0739(11) Uani 1 1 d .
H37A H 0.7044 -0.1287 0.0498 0.111 Uiso 1 1 calc R
H37B H 0.6912 -0.0557 0.0007 0.111 Uiso 1 1 calc R
H37C H 0.6029 -0.0762 0.0477 0.111 Uiso 1 1 calc R
C41 C 0.6947(5) 0.1822(3) 0.5277(3) 0.128(2) Uani 1 1 d .
H41A H 0.7273 0.1834 0.5807 0.153 Uiso 1 1 calc R
H41B H 0.6395 0.2213 0.5181 0.153 Uiso 1 1 calc R
Cl1 Cl 0.79601(14) 0.20138(8) 0.47609(9) 0.1263(5) Uani 1 1 d .
Cl2 Cl 0.63404(19) 0.09786(11) 0.50658(13) 0.1781(9) Uani 1 1 d .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
N2 Ni1 N1 78.51(8) .
N2 Ni1 Br1 94.95(5) .
N1 Ni1 Br1 94.15(6) .
N2 Ni1 Br2 159.62(5) .
N1 Ni1 Br2 95.22(6) .
Br1 Ni1 Br2 104.898(19) .
N2 Ni1 Br2 93.62(6) 3_755
N1 Ni1 Br2 163.72(6) 3_755
Br1 Ni1 Br2 100.761(17) 3_755
Br2 Ni1 Br2 87.276(17) 3_755
Ni1 Br2 Ni1 92.724(17) 3_755
C15 N1 C17 119.9(2) .
C15 N1 Ni1 109.56(16) .
C17 N1 Ni1 130.40(15) .
C16 N2 C23 121.9(2) .
C16 N2 Ni1 111.97(16) .
C23 N2 Ni1 126.09(15) .
C2 C1 C6 119.6(3) .
C2 C1 H16 120.2 .
C6 C1 H16 120.2 .
C3 C2 C1 120.5(3) .
C3 C2 H15 119.8 .
C1 C2 H15 119.8 .
C2 C3 C4 120.8(3) .
C2 C3 H14 119.6 .
C4 C3 H14 119.6 .
C5 C4 C3 119.1(3) .
C5 C4 H13 120.4 .
C3 C4 H13 120.4 .
C4 C5 C6 119.8(3) .
C4 C5 C10 126.4(3) .
C6 C5 C10 113.6(2) .
C1 C6 C5 120.1(3) .
C1 C6 C7 126.0(3) .
C5 C6 C7 113.9(2) .
C15 C7 C6 105.1(2) .
C15 C7 C8 104.5(2) .
C6 C7 C8 107.1(2) .
C15 C7 H2 113.1 .
C6 C7 H2 113.1 .
C8 C7 H2 113.1 .
C9 C8 C11 119.5(3) .
C9 C8 C7 114.0(2) .
C11 C8 C7 126.4(3) .
C8 C9 C14 120.6(3) .
C8 C9 C10 113.6(2) .
C14 C9 C10 125.8(3) .
C16 C10 C5 106.3(2) .
C16 C10 C9 104.1(2) .
C5 C10 C9 106.2(2) .
C16 C10 H5 113.2 .
C5 C10 H5 113.2 .
C9 C10 H5 113.2 .
C12 C11 C8 118.6(3) .
C12 C11 H9 120.7 .
C8 C11 H9 120.7 .
C13 C12 C11 121.5(3) .
C13 C12 H10 119.2 .
C11 C12 H10 119.2 .
C12 C13 C14 120.3(3) .
C12 C13 H11 119.9 .
C14 C13 H11 119.9 .
C13 C14 C9 119.5(3) .
C13 C14 H12 120.3 .
C9 C14 H12 120.3 .
N1 C15 C16 117.9(2) .
N1 C15 C7 130.2(2) .
C16 C15 C7 111.6(2) .
N2 C16 C15 117.1(2) .
N2 C16 C10 131.0(2) .
C15 C16 C10 111.8(2) .
C22 C17 C18 122.0(2) .
C22 C17 N1 116.5(2) .
C18 C17 N1 121.5(2) .
C19 C18 C17 116.8(3) .
C19 C18 C29 119.2(3) .
C17 C18 C29 123.9(2) .
C20 C19 C18 122.5(3) .
C20 C19 H21 118.7 .
C18 C19 H21 118.7 .
C19 C20 C21 119.4(3) .
C19 C20 H20 120.3 .
C21 C20 H20 120.3 .
C20 C21 C22 121.3(3) .
C20 C21 H19 119.4 .
C22 C21 H19 119.4 .
C21 C22 C17 118.0(3) .
C21 C22 C32 118.8(3) .
C17 C22 C32 123.2(3) .
C24 C23 C28 122.4(2) .
C24 C23 N2 121.5(2) .
C28 C23 N2 116.0(2) .
C25 C24 C23 117.0(2) .
C25 C24 C35 119.7(2) .
C23 C24 C35 123.3(2) .
C26 C25 C24 121.7(3) .
C26 C25 H31 119.2 .
C24 C25 H31 119.2 .
C25 C26 C27 120.1(3) .
C25 C26 H32 119.9 .
C27 C26 H32 119.9 .
C26 C27 C28 121.3(3) .
C26 C27 H33 119.3 .
C28 C27 H33 119.3 .
C27 C28 C23 117.3(2) .
C27 C28 C38 120.8(2) .
C23 C28 C38 121.9(2) .
C18 C29 C31 109.7(3) .
C18 C29 C30 112.1(3) .
C31 C29 C30 110.7(3) .
C18 C29 H23 108.1 .
C31 C29 H23 108.1 .
C30 C29 H23 108.1 .
C29 C30 H25A 109.5 .
C29 C30 H25B 109.5 .
H25A C30 H25B 109.5 .
C29 C30 H25C 109.5 .
H25A C30 H25C 109.5 .
H25B C30 H25C 109.5 .
C29 C31 H24A 109.5 .
C29 C31 H24B 109.5 .
H24A C31 H24B 109.5 .
C29 C31 H24C 109.5 .
H24A C31 H24C 109.5 .
H24B C31 H24C 109.5 .
C33 C32 C22 111.9(3) .
C33 C32 C34 109.1(3) .
C22 C32 C34 111.6(3) .
C33 C32 H26 108.0 .
C22 C32 H26 108.0 .
C34 C32 H26 108.0 .
C32 C33 H28A 109.5 .
C32 C33 H28B 109.5 .
H28A C33 H28B 109.5 .
C32 C33 H28C 109.5 .
H28A C33 H28C 109.5 .
H28B C33 H28C 109.5 .
C32 C34 H27A 109.5 .
C32 C34 H27B 109.5 .
H27A C34 H27B 109.5 .
C32 C34 H27C 109.5 .
H27A C34 H27C 109.5 .
H27B C34 H27C 109.5 .
C24 C35 C36 111.4(2) .
C24 C35 C37 111.2(2) .
C36 C35 C37 109.3(2) .
C24 C35 H38 108.3 .
C36 C35 H38 108.3 .
C37 C35 H38 108.3 .
C35 C36 H39A 109.5 .
C35 C36 H39B 109.5 .
H39A C36 H39B 109.5 .
C35 C36 H39C 109.5 .
H39A C36 H39C 109.5 .
H39B C36 H39C 109.5 .
C35 C37 H40A 109.5 .
C35 C37 H40B 109.5 .
H40A C37 H40B 109.5 .
C35 C37 H40C 109.5 .
H40A C37 H40C 109.5 .
H40B C37 H40C 109.5 .
C39 C38 C28 111.6(3) .
C39 C38 C40 110.0(3) .
C28 C38 C40 113.6(3) .
C39 C38 H35 107.1 .
C28 C38 H35 107.1 .
C40 C38 H35 107.1 .
C38 C39 H36A 109.5 .
C38 C39 H36B 109.5 .
H36A C39 H36B 109.5 .
C38 C39 H36C 109.5 .
H36A C39 H36C 109.5 .
H36B C39 H36C 109.5 .
C38 C40 H37A 109.5 .
C38 C40 H37B 109.5 .
H37A C40 H37B 109.5 .
C38 C40 H37C 109.5 .
H37A C40 H37C 109.5 .
H37B C40 H37C 109.5 .
Cl2 C41 Cl1 112.9(3) .
Cl2 C41 H41A 109.0 .
Cl1 C41 H41A 109.0 .
Cl2 C41 H41B 109.0 .
Cl1 C41 H41B 109.0 .
H41A C41 H41B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.0923(19) .
Ni1 N1 2.133(2) .
Ni1 Br1 2.4088(5) .
Ni1 Br2 2.4627(5) .
Ni1 Br2 2.5215(5) 3_755
Br2 Ni1 2.5215(5) 3_755
N1 C15 1.272(3) .
N1 C17 1.451(3) .
N2 C16 1.273(3) .
N2 C23 1.446(3) .
C1 C2 1.373(5) .
C1 C6 1.383(4) .
C1 H16 0.9300 .
C2 C3 1.366(5) .
C2 H15 0.9300 .
C3 C4 1.392(5) .
C3 H14 0.9300 .
C4 C5 1.377(4) .
C4 H13 0.9300 .
C5 C6 1.395(4) .
C5 C10 1.525(4) .
C6 C7 1.518(4) .
C7 C15 1.515(3) .
C7 C8 1.531(4) .
C7 H2 0.9800 .
C8 C9 1.383(4) .
C8 C11 1.394(4) .
C9 C14 1.389(4) .
C9 C10 1.528(4) .
C10 C16 1.522(3) .
C10 H5 0.9800 .
C11 C12 1.387(5) .
C11 H9 0.9300 .
C12 C13 1.360(5) .
C12 H10 0.9300 .
C13 C14 1.371(5) .
C13 H11 0.9300 .
C14 H12 0.9300 .
C15 C16 1.496(3) .
C17 C22 1.396(4) .
C17 C18 1.399(4) .
C18 C19 1.390(4) .
C18 C29 1.516(4) .
C19 C20 1.365(5) .
C19 H21 0.9300 .
C20 C21 1.375(5) .
C20 H20 0.9300 .
C21 C22 1.386(4) .
C21 H19 0.9300 .
C22 C32 1.525(4) .
C23 C24 1.399(4) .
C23 C28 1.402(4) .
C24 C25 1.394(4) .
C24 C35 1.512(4) .
C25 C26 1.366(4) .
C25 H31 0.9300 .
C26 C27 1.378(4) .
C26 H32 0.9300 .
C27 C28 1.387(4) .
C27 H33 0.9300 .
C28 C38 1.515(4) .
C29 C31 1.519(5) .
C29 C30 1.536(5) .
C29 H23 0.9800 .
C30 H25A 0.9600 .
C30 H25B 0.9600 .
C30 H25C 0.9600 .
C31 H24A 0.9600 .
C31 H24B 0.9600 .
C31 H24C 0.9600 .
C32 C33 1.518(5) .
C32 C34 1.529(6) .
C32 H26 0.9800 .
C33 H28A 0.9600 .
C33 H28B 0.9600 .
C33 H28C 0.9600 .
C34 H27A 0.9600 .
C34 H27B 0.9600 .
C34 H27C 0.9600 .
C35 C36 1.528(4) .
C35 C37 1.534(4) .
C35 H38 0.9800 .
C36 H39A 0.9600 .
C36 H39B 0.9600 .
C36 H39C 0.9600 .
C37 H40A 0.9600 .
C37 H40B 0.9600 .
C37 H40C 0.9600 .
C38 C39 1.504(4) .
C38 C40 1.520(4) .
C38 H35 0.9800 .
C39 H36A 0.9600 .
C39 H36B 0.9600 .
C39 H36C 0.9600 .
C40 H37A 0.9600 .
C40 H37B 0.9600 .
C40 H37C 0.9600 .
C41 Cl2 1.692(6) .
C41 Cl1 1.754(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
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_4
N2 Ni1 Br2 Ni1 93.06(16) . 3_755
N1 Ni1 Br2 Ni1 163.87(6) . 3_755
Br1 Ni1 Br2 Ni1 -100.415(19) . 3_755
Br2 Ni1 Br2 Ni1 0.0 3_755 3_755
N2 Ni1 N1 C15 -19.48(17) . .
Br1 Ni1 N1 C15 74.73(17) . .
Br2 Ni1 N1 C15 -179.87(16) . .
Br2 Ni1 N1 C15 -81.7(3) 3_755 .
N2 Ni1 N1 C17 165.2(2) . .
Br1 Ni1 N1 C17 -100.6(2) . .
Br2 Ni1 N1 C17 4.8(2) . .
Br2 Ni1 N1 C17 103.0(3) 3_755 .
N1 Ni1 N2 C16 16.97(16) . .
Br1 Ni1 N2 C16 -76.27(16) . .
Br2 Ni1 N2 C16 90.7(2) . .
Br2 Ni1 N2 C16 -177.42(16) 3_755 .
N1 Ni1 N2 C23 -164.97(19) . .
Br1 Ni1 N2 C23 101.79(18) . .
Br2 Ni1 N2 C23 -91.3(2) . .
Br2 Ni1 N2 C23 0.65(18) 3_755 .
C6 C1 C2 C3 0.3(5) . .
C1 C2 C3 C4 0.0(5) . .
C2 C3 C4 C5 0.1(5) . .
C3 C4 C5 C6 -0.5(4) . .
C3 C4 C5 C10 -177.0(3) . .
C2 C1 C6 C5 -0.8(4) . .
C2 C1 C6 C7 177.6(3) . .
C4 C5 C6 C1 0.8(4) . .
C10 C5 C6 C1 177.7(2) . .
C4 C5 C6 C7 -177.7(2) . .
C10 C5 C6 C7 -0.8(3) . .
C1 C6 C7 C15 124.3(3) . .
C5 C6 C7 C15 -57.2(3) . .
C1 C6 C7 C8 -124.9(3) . .
C5 C6 C7 C8 53.6(3) . .
C15 C7 C8 C9 59.9(3) . .
C6 C7 C8 C9 -51.3(3) . .
C15 C7 C8 C11 -122.1(3) . .
C6 C7 C8 C11 126.7(3) . .
C11 C8 C9 C14 -2.9(4) . .
C7 C8 C9 C14 175.2(2) . .
C11 C8 C9 C10 178.4(2) . .
C7 C8 C9 C10 -3.4(3) . .
C4 C5 C10 C16 -126.5(3) . .
C6 C5 C10 C16 56.8(3) . .
C4 C5 C10 C9 123.0(3) . .
C6 C5 C10 C9 -53.7(3) . .
C8 C9 C10 C16 -55.9(3) . .
C14 C9 C10 C16 125.5(3) . .
C8 C9 C10 C5 56.0(3) . .
C14 C9 C10 C5 -122.5(3) . .
C9 C8 C11 C12 1.1(4) . .
C7 C8 C11 C12 -176.9(3) . .
C8 C11 C12 C13 1.6(5) . .
C11 C12 C13 C14 -2.5(5) . .
C12 C13 C14 C9 0.5(5) . .
C8 C9 C14 C13 2.2(4) . .
C10 C9 C14 C13 -179.4(3) . .
C17 N1 C15 C16 -164.7(2) . .
Ni1 N1 C15 C16 19.4(3) . .
C17 N1 C15 C7 8.6(4) . .
Ni1 N1 C15 C7 -167.3(2) . .
C6 C7 C15 N1 -115.0(3) . .
C8 C7 C15 N1 132.4(3) . .
C6 C7 C15 C16 58.6(3) . .
C8 C7 C15 C16 -54.0(3) . .
C23 N2 C16 C15 169.5(2) . .
Ni1 N2 C16 C15 -12.3(3) . .
C23 N2 C16 C10 -5.5(4) . .
Ni1 N2 C16 C10 172.6(2) . .
N1 C15 C16 N2 -5.5(3) . .
C7 C15 C16 N2 -179.9(2) . .
N1 C15 C16 C10 170.5(2) . .
C7 C15 C16 C10 -4.0(3) . .
C5 C10 C16 N2 122.4(3) . .
C9 C10 C16 N2 -125.7(3) . .
C5 C10 C16 C15 -52.9(3) . .
C9 C10 C16 C15 59.0(3) . .
C15 N1 C17 C22 97.3(3) . .
Ni1 N1 C17 C22 -87.8(3) . .
C15 N1 C17 C18 -82.4(3) . .
Ni1 N1 C17 C18 92.5(3) . .
C22 C17 C18 C19 -0.1(4) . .
N1 C17 C18 C19 179.5(2) . .
C22 C17 C18 C29 177.5(3) . .
N1 C17 C18 C29 -2.8(4) . .
C17 C18 C19 C20 -0.7(5) . .
C29 C18 C19 C20 -178.4(3) . .
C18 C19 C20 C21 0.7(5) . .
C19 C20 C21 C22 0.0(5) . .
C20 C21 C22 C17 -0.7(5) . .
C20 C21 C22 C32 179.8(3) . .
C18 C17 C22 C21 0.8(4) . .
N1 C17 C22 C21 -178.9(2) . .
C18 C17 C22 C32 -179.7(3) . .
N1 C17 C22 C32 0.6(4) . .
C16 N2 C23 C24 78.3(3) . .
Ni1 N2 C23 C24 -99.5(2) . .
C16 N2 C23 C28 -105.1(3) . .
Ni1 N2 C23 C28 77.0(3) . .
C28 C23 C24 C25 2.2(4) . .
N2 C23 C24 C25 178.6(2) . .
C28 C23 C24 C35 -175.6(2) . .
N2 C23 C24 C35 0.7(4) . .
C23 C24 C25 C26 0.7(4) . .
C35 C24 C25 C26 178.6(3) . .
C24 C25 C26 C27 -2.1(5) . .
C25 C26 C27 C28 0.7(5) . .
C26 C27 C28 C23 2.0(4) . .
C26 C27 C28 C38 -179.6(3) . .
C24 C23 C28 C27 -3.5(4) . .
N2 C23 C28 C27 179.9(2) . .
C24 C23 C28 C38 178.0(2) . .
N2 C23 C28 C38 1.5(3) . .
C19 C18 C29 C31 74.0(4) . .
C17 C18 C29 C31 -103.6(4) . .
C19 C18 C29 C30 -49.4(4) . .
C17 C18 C29 C30 133.0(3) . .
C21 C22 C32 C33 -67.3(4) . .
C17 C22 C32 C33 113.3(3) . .
C21 C22 C32 C34 55.4(4) . .
C17 C22 C32 C34 -124.1(3) . .
C25 C24 C35 C36 50.1(3) . .
C23 C24 C35 C36 -132.1(3) . .
C25 C24 C35 C37 -72.1(3) . .
C23 C24 C35 C37 105.8(3) . .
C27 C28 C38 C39 -86.4(4) . .
C23 C28 C38 C39 92.0(3) . .
C27 C28 C38 C40 38.7(4) . .
C23 C28 C38 C40 -142.9(3) . .
