#------------------------------------------------------------------------------
#$Date: 2017-12-20 03:14:24 +0200 (Wed, 20 Dec 2017) $
#$Revision: 204372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/84/1548487.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_1548487
loop_
_publ_author_name
'Zou, Chen'
'Dai, Shengyu'
'Chen, Changle'
_publ_section_title
;
 Ethylene Polymerization and Copolymerization Using Nickel
 2-Iminopyridine-N-oxide Catalysts: Modulation of Polymer Molecular
 Weights and Molecular-Weight Distributions
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.7b02156
_journal_year                    2017
_chemical_formula_sum            'C90 H72 Br4 N4 Ni2 O2'
_chemical_formula_weight         1678.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.9240(10)
_cell_angle_beta                 102.292(2)
_cell_angle_gamma                113.080(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8392(9)
_cell_length_b                   14.1257(12)
_cell_length_c                   14.3685(13)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.095
_cell_measurement_theta_min      2.588?
_cell_volume                     2146.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1592
_diffrn_reflns_av_sigmaI/netI    0.1999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10807
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         3.736
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.1567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3638
_refine_ls_wR_factor_ref         0.4024
_reflns_number_gt                3293
_reflns_number_total             7374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma7b02156_si_003.cif
_cod_data_source_block           170628d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.63539(15) 0.60672(15) 0.57209(12) 0.0321(5) Uani 1 1 d .
Br1 Br 0.40409(14) 0.53981(15) 0.54643(12) 0.0552(6) Uani 1 1 d .
Br2 Br 0.69535(17) 0.76679(14) 0.50098(12) 0.0537(6) Uani 1 1 d .
N1 N 0.6699(12) 0.6710(10) 0.7093(9) 0.040(3) Uani 1 1 d .
N2 N 0.9048(11) 0.6946(11) 0.6517(9) 0.040(3) Uani 1 1 d .
O1 O 0.8092(9) 0.6099(8) 0.6126(7) 0.041(3) Uani 1 1 d .
C1 C 0.7795(15) 0.7214(13) 0.7584(12) 0.046(4) Uani 1 1 d .
H1 H 0.7871 0.7477 0.8203 0.055 Uiso 1 1 calc R
C2 C 0.8967(13) 0.7431(12) 0.7289(10) 0.039(4) Uani 1 1 d .
C3 C 1.0101(14) 0.8261(13) 0.7790(12) 0.048(4) Uani 1 1 d .
H3 H 1.0070 0.8620 0.8325 0.057 Uiso 1 1 calc R
C4 C 1.1168(16) 0.8550(15) 0.7554(13) 0.060(5) Uani 1 1 d .
H4 H 1.1877 0.9105 0.7906 0.072 Uiso 1 1 calc R
C5 C 1.1240(16) 0.7987(14) 0.6725(13) 0.056(5) Uani 1 1 d .
H5 H 1.2005 0.8146 0.6557 0.067 Uiso 1 1 calc R
C6 C 1.0143(14) 0.7213(13) 0.6196(12) 0.049(4) Uani 1 1 d .
C7 C 1.0145(13) 0.6711(12) 0.5362(11) 0.040(4) Uani 1 1 d .
C8 C 0.9196(15) 0.6558(14) 0.4494(12) 0.055(5) Uani 1 1 d .
H8 H 0.8479 0.6678 0.4502 0.066 Uiso 1 1 calc R
C9 C 0.9388(18) 0.6209(16) 0.3600(15) 0.070(5) Uani 1 1 d .
H9 H 0.8874 0.6225 0.3018 0.084 Uiso 1 1 calc R
C10 C 1.0327(17) 0.5855(16) 0.3612(15) 0.066(5) Uani 1 1 d .
H10 H 1.0326 0.5513 0.3053 0.080 Uiso 1 1 calc R
C11 C 1.1252(18) 0.5989(15) 0.4414(15) 0.070(5) Uani 1 1 d .
H11 H 1.1924 0.5808 0.4397 0.084 Uiso 1 1 calc R
C12 C 1.1145(15) 0.6423(15) 0.5286(14) 0.057(5) Uani 1 1 d .
H12 H 1.1774 0.6521 0.5837 0.069 Uiso 1 1 calc R
C13 C 0.5691(14) 0.6625(13) 0.7538(11) 0.042(4) Uani 1 1 d .
C14 C 0.5103(13) 0.5739(12) 0.7945(10) 0.038(4) Uani 1 1 d .
C15 C 0.4063(14) 0.5610(13) 0.8273(10) 0.042(4) Uani 1 1 d .
H15 H 0.3665 0.5012 0.8545 0.051 Uiso 1 1 calc R
C16 C 0.3599(13) 0.6366(12) 0.8202(10) 0.034(4) Uani 1 1 d .
C17 C 0.4192(14) 0.7214(13) 0.7841(11) 0.045(4) Uani 1 1 d .
H17 H 0.3907 0.7740 0.7850 0.054 Uiso 1 1 calc R
C18 C 0.5236(14) 0.7384(12) 0.7438(11) 0.040(4) Uani 1 1 d .
C19 C 0.2490(13) 0.6372(13) 0.8616(11) 0.041(4) Uani 1 1 d .
H19A H 0.2816 0.6712 0.9259 0.062 Uiso 1 1 calc R
H19B H 0.1904 0.5672 0.8620 0.062 Uiso 1 1 calc R
H19C H 0.2066 0.6735 0.8226 0.062 Uiso 1 1 calc R
C20 C 0.5697(13) 0.4942(12) 0.8035(11) 0.039(4) Uani 1 1 d .
H20 H 0.5842 0.4831 0.7403 0.047 Uiso 1 1 calc R
C21 C 0.4822(16) 0.3903(14) 0.8234(12) 0.048(4) Uani 1 1 d .
C22 C 0.5053(17) 0.3528(14) 0.9114(12) 0.056(5) Uani 1 1 d .
H22 H 0.5786 0.3876 0.9591 0.067 Uiso 1 1 calc R
C23 C 0.4113(19) 0.2595(16) 0.9231(14) 0.068(5) Uani 1 1 d .
H23 H 0.4199 0.2391 0.9845 0.082 Uiso 1 1 calc R
C24 C 0.3068(19) 0.1934(16) 0.8548(14) 0.067(5) Uani 1 1 d .
H24 H 0.2501 0.1301 0.8670 0.080 Uiso 1 1 calc R
C25 C 0.2950(19) 0.2308(16) 0.7670(14) 0.069(5) Uani 1 1 d .
H25 H 0.2269 0.1914 0.7170 0.083 Uiso 1 1 calc R
C26 C 0.3820(16) 0.3260(14) 0.7507(13) 0.058(5) Uani 1 1 d .
H26 H 0.3725 0.3467 0.6895 0.070 Uiso 1 1 calc R
C27 C 0.6935(14) 0.5328(13) 0.8700(12) 0.045(4) Uani 1 1 d .
C28 C 0.7205(17) 0.5926(14) 0.9552(13) 0.058(5) Uani 1 1 d .
H28 H 0.6572 0.6079 0.9716 0.069 Uiso 1 1 calc R
C29 C 0.8387(18) 0.6302(16) 1.0167(15) 0.071(6) Uani 1 1 d .
H29 H 0.8496 0.6625 1.0768 0.085 Uiso 1 1 calc R
C30 C 0.9415(19) 0.6219(17) 0.9926(17) 0.076(6) Uani 1 1 d .
H30 H 1.0233 0.6559 1.0303 0.091 Uiso 1 1 calc R
C31 C 0.9147(17) 0.5597(16) 0.9092(15) 0.065(5) Uani 1 1 d .
H31 H 0.9782 0.5437 0.8940 0.078 Uiso 1 1 calc R
C32 C 0.7963(16) 0.5206(14) 0.8476(13) 0.057(5) Uani 1 1 d .
H32 H 0.7846 0.4849 0.7890 0.069 Uiso 1 1 calc R
C33 C 0.5929(14) 0.8396(13) 0.7049(11) 0.044(4) Uani 1 1 d .
H33 H 0.6225 0.8206 0.6517 0.053 Uiso 1 1 calc R
C34 C 0.5056(16) 0.8908(14) 0.6617(13) 0.054(5) Uani 1 1 d .
C35 C 0.4318(17) 0.8569(15) 0.5693(14) 0.062(5) Uani 1 1 d .
H35 H 0.4402 0.8028 0.5379 0.074 Uiso 1 1 calc R
C36 C 0.3462(19) 0.8933(17) 0.5170(16) 0.073(6) Uani 1 1 d .
H36 H 0.2918 0.8611 0.4580 0.088 Uiso 1 1 calc R
C37 C 0.3512(19) 0.9828(18) 0.5627(17) 0.076(6) Uani 1 1 d .
H37 H 0.3080 1.0189 0.5288 0.092 Uiso 1 1 calc R
C38 C 0.4181(18) 1.0207(16) 0.6572(16) 0.070(6) Uani 1 1 d .
H38 H 0.4102 1.0754 0.6880 0.084 Uiso 1 1 calc R
C39 C 0.4975(18) 0.9759(16) 0.7056(15) 0.068(5) Uani 1 1 d .
H39 H 0.5452 1.0033 0.7675 0.082 Uiso 1 1 calc R
C40 C 0.7084(18) 0.9135(16) 0.7747(14) 0.066(5) Uani 1 1 d .
C41 C 0.7249(18) 0.9180(16) 0.8721(14) 0.065(5) Uani 1 1 d .
H41 H 0.6612 0.8727 0.8979 0.078 Uiso 1 1 calc R
C42 C 0.833(2) 0.9877(17) 0.9322(16) 0.084(7) Uani 1 1 d .
H42 H 0.8430 0.9892 0.9982 0.100 Uiso 1 1 calc R
C43 C 0.928(2) 1.0556(19) 0.8945(18) 0.090(7) Uani 1 1 d .
H43 H 1.0009 1.1045 0.9346 0.108 Uiso 1 1 calc R
C44 C 0.912(2) 1.0498(17) 0.7972(16) 0.079(6) Uani 1 1 d .
H44 H 0.9770 1.0935 0.7713 0.095 Uiso 1 1 calc R
C45 C 0.8031(18) 0.9810(16) 0.7371(15) 0.071(6) Uani 1 1 d .
H45 H 0.7930 0.9798 0.6711 0.085 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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'
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
O1 Ni1 N1 84.9(4) .
O1 Ni1 Br2 96.3(3) .
N1 Ni1 Br2 96.5(4) .
O1 Ni1 Br1 158.4(3) .
N1 Ni1 Br1 94.1(3) .
Br2 Ni1 Br1 105.24(9) .
O1 Ni1 Br1 84.7(3) 2_666
N1 Ni1 Br1 152.0(4) 2_666
Br2 Ni1 Br1 110.52(9) 2_666
Br1 Ni1 Br1 86.24(7) 2_666
Ni1 Br1 Ni1 93.76(7) 2_666
C1 N1 C13 116.2(13) .
C1 N1 Ni1 122.0(10) .
C13 N1 Ni1 121.8(10) .
O1 N2 C2 117.3(11) .
O1 N2 C6 118.2(12) .
C2 N2 C6 123.9(14) .
N2 O1 Ni1 120.9(8) .
N1 C1 C2 126.7(15) .
N1 C1 H1 116.6 .
C2 C1 H1 116.6 .
N2 C2 C3 115.7(13) .
N2 C2 C1 124.2(14) .
C3 C2 C1 119.9(14) .
C4 C3 C2 124.6(16) .
C4 C3 H3 117.7 .
C2 C3 H3 117.7 .
C3 C4 C5 118.5(17) .
C3 C4 H4 120.8 .
C5 C4 H4 120.8 .
C6 C5 C4 118.2(15) .
C6 C5 H5 120.9 .
C4 C5 H5 120.9 .
C5 C6 N2 118.8(16) .
C5 C6 C7 120.3(15) .
N2 C6 C7 120.9(15) .
C6 C7 C12 122.2(15) .
C6 C7 C8 121.1(13) .
C12 C7 C8 116.3(15) .
C7 C8 C9 118.2(15) .
C7 C8 H8 120.9 .
C9 C8 H8 120.9 .
C10 C9 C8 120.6(19) .
C10 C9 H9 119.7 .
C8 C9 H9 119.7 .
C11 C10 C9 122.3(19) .
C11 C10 H10 118.8 .
C9 C10 H10 118.8 .
C10 C11 C12 117.1(18) .
C10 C11 H11 121.5 .
C12 C11 H11 121.5 .
C7 C12 C11 124.4(17) .
C7 C12 H12 117.8 .
C11 C12 H12 117.8 .
C18 C13 C14 121.5(13) .
C18 C13 N1 117.9(13) .
C14 C13 N1 120.0(14) .
C15 C14 C13 120.1(14) .
C15 C14 C20 122.5(13) .
C13 C14 C20 117.4(12) .
C14 C15 C16 119.9(14) .
C14 C15 H15 120.1 .
C16 C15 H15 120.1 .
C17 C16 C15 119.1(13) .
C17 C16 C19 114.8(13) .
C15 C16 C19 125.8(13) .
C16 C17 C18 124.4(15) .
C16 C17 H17 117.8 .
C18 C17 H17 117.8 .
C13 C18 C17 114.7(14) .
C13 C18 C33 121.8(12) .
C17 C18 C33 122.9(13) .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C27 C20 C21 112.6(13) .
C27 C20 C14 112.9(13) .
C21 C20 C14 112.9(12) .
C27 C20 H20 105.9 .
C21 C20 H20 105.9 .
C14 C20 H20 105.9 .
C26 C21 C22 118.5(16) .
C26 C21 C20 119.8(14) .
C22 C21 C20 121.4(16) .
C23 C22 C21 115.4(17) .
C23 C22 H22 122.3 .
C21 C22 H22 122.3 .
C24 C23 C22 128.1(18) .
C24 C23 H23 115.9 .
C22 C23 H23 115.9 .
C25 C24 C23 113.2(18) .
C25 C24 H24 123.4 .
C23 C24 H24 123.4 .
C24 C25 C26 122.1(19) .
C24 C25 H25 119.0 .
C26 C25 H25 119.0 .
C21 C26 C25 121.8(17) .
C21 C26 H26 119.1 .
C25 C26 H26 119.1 .
C28 C27 C32 115.2(16) .
C28 C27 C20 122.3(14) .
C32 C27 C20 122.1(16) .
C29 C28 C27 121.8(18) .
C29 C28 H28 119.1 .
C27 C28 H28 119.1 .
C28 C29 C30 123(2) .
C28 C29 H29 118.7 .
C30 C29 H29 118.7 .
C31 C30 C29 115.4(19) .
C31 C30 H30 122.3 .
C29 C30 H30 122.3 .
C30 C31 C32 121.7(19) .
C30 C31 H31 119.1 .
C32 C31 H31 119.1 .
C31 C32 C27 122.3(18) .
C31 C32 H32 118.8 .
C27 C32 H32 118.8 .
C40 C33 C34 112.0(15) .
C40 C33 C18 113.9(14) .
C34 C33 C18 112.5(12) .
C40 C33 H33 105.9 .
C34 C33 H33 105.9 .
C18 C33 H33 105.9 .
C35 C34 C39 115.0(17) .
C35 C34 C33 119.6(16) .
C39 C34 C33 125.3(17) .
C34 C35 C36 128(2) .
C34 C35 H35 115.8 .
C36 C35 H35 115.8 .
C37 C36 C35 113(2) .
C37 C36 H36 123.7 .
C35 C36 H36 123.7 .
C36 C37 C38 123(2) .
C36 C37 H37 118.6 .
C38 C37 H37 118.6 .
C37 C38 C39 120(2) .
C37 C38 H38 120.1 .
C39 C38 H38 120.1 .
C34 C39 C38 121(2) .
C34 C39 H39 119.7 .
C38 C39 H39 119.7 .
C41 C40 C45 118.9(19) .
C41 C40 C33 124.2(17) .
C45 C40 C33 116.9(17) .
C40 C41 C42 121.4(19) .
C40 C41 H41 119.3 .
C42 C41 H41 119.3 .
C41 C42 C43 120(2) .
C41 C42 H42 120.1 .
C43 C42 H42 120.1 .
C44 C43 C42 119(2) .
C44 C43 H43 120.6 .
C42 C43 H43 120.6 .
C45 C44 C43 121(2) .
C45 C44 H44 119.4 .
C43 C44 H44 119.4 .
C44 C45 C40 120(2) .
C44 C45 H45 120.1 .
C40 C45 H45 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.998(9) .
Ni1 N1 2.046(12) .
Ni1 Br2 2.405(3) .
Ni1 Br1 2.461(2) .
Ni1 Br1 2.488(2) 2_666
Br1 Ni1 2.488(2) 2_666
N1 C1 1.248(19) .
N1 C13 1.436(17) .
N2 O1 1.294(15) .
N2 C2 1.335(18) .
N2 C6 1.383(18) .
C1 C2 1.46(2) .
C1 H1 0.9300 .
C2 C3 1.42(2) .
C3 C4 1.29(2) .
C3 H3 0.9300 .
C4 C5 1.46(2) .
C4 H4 0.9300 .
C5 C6 1.38(2) .
C5 H5 0.9300 .
C6 C7 1.38(2) .
C7 C12 1.42(2) .
C7 C8 1.44(2) .
C8 C9 1.46(2) .
C8 H8 0.9300 .
C9 C10 1.38(3) .
C9 H9 0.9300 .
C10 C11 1.36(3) .
C10 H10 0.9300 .
C11 C12 1.44(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.37(2) .
C13 C14 1.38(2) .
C14 C15 1.359(19) .
C14 C20 1.54(2) .
C15 C16 1.38(2) .
C15 H15 0.9300 .
C16 C17 1.31(2) .
C16 C19 1.555(17) .
C17 C18 1.413(19) .
C17 H17 0.9300 .
C18 C33 1.53(2) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C27 1.46(2) .
C20 C21 1.50(2) .
C20 H20 0.9800 .
C21 C26 1.39(2) .
C21 C22 1.39(2) .
C22 C23 1.39(2) .
C22 H22 0.9300 .
C23 C24 1.38(3) .
C23 H23 0.9300 .
C24 C25 1.38(3) .
C24 H24 0.9300 .
C25 C26 1.40(2) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.38(2) .
C27 C32 1.39(2) .
C28 C29 1.38(2) .
C28 H28 0.9300 .
C29 C30 1.38(3) .
C29 H29 0.9300 .
C30 C31 1.38(3) .
C30 H30 0.9300 .
C31 C32 1.38(3) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C40 1.49(2) .
C33 C34 1.52(2) .
C33 H33 0.9800 .
C34 C35 1.38(2) .
C34 C39 1.39(3) .
C35 C36 1.40(3) .
C35 H35 0.9300 .
C36 C37 1.39(3) .
C36 H36 0.9300 .
C37 C38 1.39(3) .
C37 H37 0.9300 .
C38 C39 1.40(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.37(3) .
C40 C45 1.38(3) .
C41 C42 1.37(3) .
C41 H41 0.9300 .
C42 C43 1.38(3) .
C42 H42 0.9300 .
C43 C44 1.37(3) .
C43 H43 0.9300 .
C44 C45 1.37(3) .
C44 H44 0.9300 .
C45 H45 0.9300 .
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
O1 Ni1 Br1 Ni1 -65.5(8) . 2_666
N1 Ni1 Br1 Ni1 -151.9(4) . 2_666
Br2 Ni1 Br1 Ni1 110.25(9) . 2_666
Br1 Ni1 Br1 Ni1 0.0 2_666 2_666
O1 Ni1 N1 C1 24.3(13) . .
Br2 Ni1 N1 C1 -71.5(13) . .
Br1 Ni1 N1 C1 -177.4(12) . .
Br1 Ni1 N1 C1 92.9(14) 2_666 .
O1 Ni1 N1 C13 -157.1(11) . .
Br2 Ni1 N1 C13 107.1(11) . .
Br1 Ni1 N1 C13 1.2(11) . .
Br1 Ni1 N1 C13 -88.5(13) 2_666 .
C2 N2 O1 Ni1 54.4(15) . .
C6 N2 O1 Ni1 -134.1(11) . .
N1 Ni1 O1 N2 -52.7(10) . .
Br2 Ni1 O1 N2 43.2(9) . .
Br1 Ni1 O1 N2 -140.9(8) . .
Br1 Ni1 O1 N2 153.3(9) 2_666 .
C13 N1 C1 C2 -178.4(15) . .
Ni1 N1 C1 C2 0(2) . .
O1 N2 C2 C3 170.3(13) . .
C6 N2 C2 C3 -1(2) . .
O1 N2 C2 C1 -15(2) . .
C6 N2 C2 C1 174.4(15) . .
N1 C1 C2 N2 -14(3) . .
N1 C1 C2 C3 160.5(16) . .
N2 C2 C3 C4 -1(3) . .
C1 C2 C3 C4 -176.1(17) . .
C2 C3 C4 C5 -1(3) . .
C3 C4 C5 C6 4(3) . .
C4 C5 C6 N2 -5(3) . .
C4 C5 C6 C7 175.1(16) . .
O1 N2 C6 C5 -167.1(14) . .
C2 N2 C6 C5 4(2) . .
O1 N2 C6 C7 13(2) . .
C2 N2 C6 C7 -176.6(15) . .
C5 C6 C7 C12 41(3) . .
N2 C6 C7 C12 -138.8(17) . .
C5 C6 C7 C8 -132.1(18) . .
N2 C6 C7 C8 48(2) . .
C6 C7 C8 C9 168.2(17) . .
C12 C7 C8 C9 -5(2) . .
C7 C8 C9 C10 12(3) . .
C8 C9 C10 C11 -13(3) . .
C9 C10 C11 C12 6(3) . .
C6 C7 C12 C11 -173.9(17) . .
C8 C7 C12 C11 -1(3) . .
C10 C11 C12 C7 0(3) . .
C1 N1 C13 C18 88.7(18) . .
Ni1 N1 C13 C18 -90.0(16) . .
C1 N1 C13 C14 -99.4(18) . .
Ni1 N1 C13 C14 81.9(16) . .
C18 C13 C14 C15 -1(2) . .
N1 C13 C14 C15 -172.8(14) . .
C18 C13 C14 C20 -179.3(14) . .
N1 C13 C14 C20 9(2) . .
C13 C14 C15 C16 0(2) . .
C20 C14 C15 C16 177.7(15) . .
C14 C15 C16 C17 -2(2) . .
C14 C15 C16 C19 -174.7(15) . .
C15 C16 C17 C18 5(2) . .
C19 C16 C17 C18 179.1(15) . .
C14 C13 C18 C17 4(2) . .
N1 C13 C18 C17 176.1(14) . .
C14 C13 C18 C33 176.0(14) . .
N1 C13 C18 C33 -12(2) . .
C16 C17 C18 C13 -7(2) . .
C16 C17 C18 C33 -178.2(15) . .
C15 C14 C20 C27 -111.8(17) . .
C13 C14 C20 C27 66.2(18) . .
C15 C14 C20 C21 17(2) . .
C13 C14 C20 C21 -164.6(14) . .
C27 C20 C21 C26 -156.3(16) . .
C14 C20 C21 C26 74.3(19) . .
C27 C20 C21 C22 18(2) . .
C14 C20 C21 C22 -111.3(17) . .
C26 C21 C22 C23 -11(2) . .
C20 C21 C22 C23 174.8(15) . .
C21 C22 C23 C24 9(3) . .
C22 C23 C24 C25 -4(3) . .
C23 C24 C25 C26 0(3) . .
C22 C21 C26 C25 8(3) . .
C20 C21 C26 C25 -177.1(15) . .
C24 C25 C26 C21 -3(3) . .
C21 C20 C27 C28 -89.8(18) . .
C14 C20 C27 C28 40(2) . .
C21 C20 C27 C32 96.9(18) . .
C14 C20 C27 C32 -133.8(16) . .
C32 C27 C28 C29 -5(3) . .
C20 C27 C28 C29 -178.8(15) . .
C27 C28 C29 C30 8(3) . .
C28 C29 C30 C31 -10(3) . .
C29 C30 C31 C32 9(3) . .
C30 C31 C32 C27 -6(3) . .
C28 C27 C32 C31 4(3) . .
C20 C27 C32 C31 178.0(16) . .
C13 C18 C33 C40 -75(2) . .
C17 C18 C33 C40 96.1(18) . .
C13 C18 C33 C34 156.3(15) . .
C17 C18 C33 C34 -33(2) . .
C40 C33 C34 C35 149.0(17) . .
C18 C33 C34 C35 -81.1(19) . .
C40 C33 C34 C39 -27(2) . .
C18 C33 C34 C39 103.0(19) . .
C39 C34 C35 C36 -4(3) . .
C33 C34 C35 C36 -180.0(18) . .
C34 C35 C36 C37 8(3) . .
C35 C36 C37 C38 -10(3) . .
C36 C37 C38 C39 8(3) . .
C35 C34 C39 C38 1(3) . .
C33 C34 C39 C38 176.6(17) . .
C37 C38 C39 C34 -3(3) . .
C34 C33 C40 C41 101(2) . .
C18 C33 C40 C41 -28(3) . .
C34 C33 C40 C45 -79(2) . .
C18 C33 C40 C45 152.0(17) . .
C45 C40 C41 C42 0(3) . .
C33 C40 C41 C42 -180(2) . .
C40 C41 C42 C43 1(4) . .
C41 C42 C43 C44 -2(4) . .
C42 C43 C44 C45 3(4) . .
C43 C44 C45 C40 -2(4) . .
C41 C40 C45 C44 1(3) . .
C33 C40 C45 C44 -179.2(19) . .
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
1 0.000 0.000 0.500 360.3 60.6
2 0.500 1.000 1.000 117.9 23.8
