#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015173.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_7015173
loop_
_publ_author_name
'Li, Lidong'
'Gomes, Clara S. B.'
'Gomes, Pedro T.'
'Duarte, M. Teresa'
'Fan, Zhiqiang'
_publ_section_title
;
 New tetradentate N,N,N,N-chelating α-diimine ligands and their
 corresponding zinc and nickel complexes: synthesis, characterisation
 and testing as olefin polymerisation catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3365
_journal_page_last               3380
_journal_paper_doi               10.1039/c0dt01308k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H30 N8 Ni O2, 2(Br)'
_chemical_formula_sum            'C42 H30 Br2 N8 Ni O2'
_chemical_formula_weight         897.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.066(6)
_cell_angle_beta                 97.010(10)
_cell_angle_gamma                105.495(6)
_cell_formula_units_Z            4
_cell_length_a                   16.0297(17)
_cell_length_b                   16.1944(17)
_cell_length_c                   17.5912(18)
_cell_measurement_reflns_used    7160
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.37
_cell_volume                     4295.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58414
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.127
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0641
_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)+(0.1098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                9091
_reflns_number_total             16079
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01308k.txt
_cod_data_source_block           7a
_cod_database_code               7015173
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.97867(5) 0.54346(4) 0.80877(4) 0.02189(19) Uani 1 1 d . . .
Br1 Br 0.67488(8) 0.28777(7) 0.49290(5) 0.0924(4) Uani 1 1 d . . .
Br2 Br 0.92750(4) 0.28227(4) 0.92643(3) 0.02844(17) Uani 1 1 d . . .
O1 O 1.0798(2) 0.5949(2) 0.90556(19) 0.0234(9) Uani 1 1 d . . .
O2 O 0.9069(2) 0.4596(2) 0.8715(2) 0.0273(9) Uani 1 1 d . . .
N1 N 1.0434(3) 0.6000(3) 0.7260(3) 0.0260(11) Uani 1 1 d . . .
N2 N 0.8752(3) 0.5193(3) 0.7168(3) 0.0306(12) Uani 1 1 d . . .
N3 N 1.0502(3) 0.4581(3) 0.7779(2) 0.0230(11) Uani 1 1 d . . .
N4 N 1.0304(3) 0.3754(3) 0.7849(2) 0.0229(11) Uani 1 1 d . . .
N5 N 1.1042(3) 0.3524(3) 0.7846(2) 0.0262(11) Uani 1 1 d . . .
N6 N 0.9175(3) 0.6333(3) 0.8483(2) 0.0249(11) Uani 1 1 d . . .
N7 N 0.9585(3) 0.7082(3) 0.8952(3) 0.0266(11) Uani 1 1 d . . .
N8 N 0.8954(3) 0.7390(3) 0.9199(3) 0.0299(12) Uani 1 1 d . . .
C1 C 0.9946(4) 0.5870(4) 0.6592(3) 0.0294(14) Uani 1 1 d . . .
C2 C 1.0075(5) 0.6047(4) 0.5799(3) 0.0379(16) Uani 1 1 d . . .
C3 C 1.0803(5) 0.6331(4) 0.5460(4) 0.0463(18) Uani 1 1 d . . .
H3 H 1.1368 0.6439 0.5730 0.056 Uiso 1 1 calc R . .
C4 C 1.0648(6) 0.6451(4) 0.4670(4) 0.051(2) Uani 1 1 d . . .
H4 H 1.1123 0.6619 0.4414 0.061 Uiso 1 1 calc R . .
C5 C 0.9811(6) 0.6322(5) 0.4280(4) 0.059(2) Uani 1 1 d . . .
H5 H 0.9745 0.6443 0.3779 0.070 Uiso 1 1 calc R . .
C6 C 0.9040(5) 0.6013(4) 0.4608(3) 0.0455(18) Uani 1 1 d . . .
C7 C 0.9219(5) 0.5867(4) 0.5384(3) 0.0393(17) Uani 1 1 d . . .
C8 C 0.8163(6) 0.5805(5) 0.4284(4) 0.065(2) Uani 1 1 d . . .
H8 H 0.8023 0.5881 0.3775 0.078 Uiso 1 1 calc R . .
C9 C 0.7488(6) 0.5492(6) 0.4674(4) 0.068(2) Uani 1 1 d . . .
H9 H 0.6910 0.5373 0.4431 0.082 Uiso 1 1 calc R . .
C10 C 0.7668(5) 0.5347(5) 0.5446(4) 0.052(2) Uani 1 1 d . . .
H10 H 0.7213 0.5130 0.5711 0.063 Uiso 1 1 calc R . .
C11 C 0.8526(5) 0.5535(4) 0.5793(3) 0.0400(17) Uani 1 1 d . . .
C12 C 0.8975(4) 0.5488(4) 0.6555(3) 0.0331(15) Uani 1 1 d . . .
C13 C 1.1346(4) 0.6322(4) 0.7384(3) 0.0313(15) Uani 1 1 d . . .
C14 C 1.1778(4) 0.7169(4) 0.7316(3) 0.0364(16) Uani 1 1 d . . .
H14 H 1.1456 0.7537 0.7168 0.044 Uiso 1 1 calc R . .
C15 C 1.2677(5) 0.7463(5) 0.7466(4) 0.0474(18) Uani 1 1 d . . .
H15 H 1.2970 0.8029 0.7423 0.057 Uiso 1 1 calc R . .
C16 C 1.3140(5) 0.6901(5) 0.7682(4) 0.0479(19) Uani 1 1 d . . .
H16 H 1.3751 0.7096 0.7778 0.058 Uiso 1 1 calc R . .
C17 C 1.2729(4) 0.6066(4) 0.7759(3) 0.0363(16) Uani 1 1 d . . .
H17 H 1.3058 0.5700 0.7899 0.044 Uiso 1 1 calc R . .
C18 C 1.1831(4) 0.5775(4) 0.7627(3) 0.0279(14) Uani 1 1 d . . .
C19 C 1.1386(4) 0.4868(4) 0.7722(3) 0.0253(13) Uani 1 1 d . . .
C20 C 1.1719(4) 0.4183(4) 0.7774(3) 0.0266(13) Uani 1 1 d . . .
H20 H 1.2296 0.4176 0.7761 0.032 Uiso 1 1 calc R . .
C21 C 1.1019(4) 0.2604(4) 0.7862(3) 0.0315(14) Uani 1 1 d . . .
H21A H 1.0532 0.2330 0.8106 0.038 Uiso 1 1 calc R . .
H21B H 1.1558 0.2586 0.8168 0.038 Uiso 1 1 calc R . .
C22 C 1.0917(4) 0.2112(4) 0.7045(3) 0.0324(15) Uani 1 1 d . . .
C23 C 1.1653(4) 0.2175(4) 0.6679(4) 0.0458(18) Uani 1 1 d . . .
H23 H 1.2206 0.2501 0.6948 0.055 Uiso 1 1 calc R . .
C24 C 1.1563(5) 0.1756(5) 0.5921(4) 0.061(2) Uani 1 1 d . . .
H24 H 1.2049 0.1812 0.5671 0.073 Uiso 1 1 calc R . .
C25 C 1.0730(6) 0.1247(5) 0.5533(4) 0.059(2) Uani 1 1 d . . .
H25 H 1.0668 0.0948 0.5028 0.071 Uiso 1 1 calc R . .
C26 C 1.0023(5) 0.1184(5) 0.5879(4) 0.054(2) Uani 1 1 d . . .
H26 H 0.9475 0.0842 0.5614 0.064 Uiso 1 1 calc R . .
C27 C 1.0108(4) 0.1637(4) 0.6651(4) 0.0432(17) Uani 1 1 d . . .
H27 H 0.9614 0.1609 0.6884 0.052 Uiso 1 1 calc R . .
C28 C 0.7852(4) 0.4912(4) 0.7297(3) 0.0307(14) Uani 1 1 d . . .
C29 C 0.7247(4) 0.4196(4) 0.6837(4) 0.0375(16) Uani 1 1 d . . .
H29 H 0.7391 0.3884 0.6412 0.045 Uiso 1 1 calc R . .
C30 C 0.6414(5) 0.3955(5) 0.7027(4) 0.0488(19) Uani 1 1 d . . .
H30 H 0.5990 0.3483 0.6711 0.059 Uiso 1 1 calc R . .
C31 C 0.6191(4) 0.4373(5) 0.7650(5) 0.0505(19) Uani 1 1 d . . .
H31 H 0.5625 0.4185 0.7759 0.061 Uiso 1 1 calc R . .
C32 C 0.6802(4) 0.5085(4) 0.8131(4) 0.0405(16) Uani 1 1 d . . .
H32 H 0.6652 0.5367 0.8569 0.049 Uiso 1 1 calc R . .
C33 C 0.7649(4) 0.5375(4) 0.7949(3) 0.0294(14) Uani 1 1 d . . .
C34 C 0.8280(4) 0.6170(4) 0.8430(3) 0.0263(13) Uani 1 1 d . . .
C35 C 0.8140(4) 0.6835(4) 0.8891(4) 0.0335(15) Uani 1 1 d . . .
H35 H 0.7601 0.6904 0.8983 0.040 Uiso 1 1 calc R . .
C36 C 0.9192(4) 0.8233(4) 0.9737(4) 0.0377(16) Uani 1 1 d . . .
H36A H 0.9748 0.8315 1.0069 0.045 Uiso 1 1 calc R . .
H36B H 0.8749 0.8229 1.0067 0.045 Uiso 1 1 calc R . .
C37 C 0.9266(4) 0.8977(4) 0.9301(3) 0.0346(15) Uani 1 1 d . . .
C38 C 0.8783(4) 0.9540(4) 0.9438(4) 0.0410(17) Uani 1 1 d . . .
H38 H 0.8377 0.9437 0.9775 0.049 Uiso 1 1 calc R . .
C39 C 0.8887(5) 1.0274(5) 0.9081(4) 0.0491(18) Uani 1 1 d . . .
H39 H 0.8567 1.0667 0.9181 0.059 Uiso 1 1 calc R . .
C40 C 0.9496(5) 1.0393(5) 0.8565(4) 0.055(2) Uani 1 1 d . . .
H40 H 0.9584 1.0876 0.8322 0.066 Uiso 1 1 calc R . .
C41 C 0.9944(5) 0.9835(5) 0.8421(4) 0.059(2) Uani 1 1 d . . .
H41 H 1.0338 0.9924 0.8073 0.071 Uiso 1 1 calc R . .
C42 C 0.9837(5) 0.9131(5) 0.8774(4) 0.056(2) Uani 1 1 d . . .
H42 H 1.0157 0.8741 0.8659 0.068 Uiso 1 1 calc R . .
Ni1A Ni 0.44579(5) 0.14879(5) 0.75619(4) 0.0250(2) Uani 1 1 d . . .
Br3 Br 0.28554(5) 0.22733(5) 0.92888(4) 0.0479(2) Uani 1 1 d . . .
Br4 Br 0.38772(5) 0.43587(6) 0.72827(6) 0.0716(3) Uani 1 1 d . . .
O3 O 0.4027(3) 0.1463(3) 0.6401(2) 0.0395(11) Uani 1 1 d . . .
O4 O 0.4058(3) 0.2599(3) 0.7850(2) 0.0434(11) Uani 1 1 d . . .
N1A N 0.3328(3) 0.0685(3) 0.7831(2) 0.0245(11) Uani 1 1 d . . .
N2A N 0.4786(3) 0.1648(3) 0.8778(2) 0.0233(10) Uani 1 1 d . . .
N3A N 0.4557(3) 0.0212(3) 0.7162(2) 0.0252(11) Uani 1 1 d . . .
N4A N 0.5307(3) 0.0017(3) 0.7113(3) 0.0292(12) Uani 1 1 d . . .
N5A N 0.5089(3) -0.0801(3) 0.6743(3) 0.0333(12) Uani 1 1 d . . .
N6A N 0.5771(3) 0.1996(3) 0.7557(3) 0.0270(11) Uani 1 1 d . . .
N7A N 0.6133(3) 0.1840(3) 0.6933(3) 0.0357(13) Uani 1 1 d . . .
N8A N 0.7001(3) 0.2088(4) 0.7184(3) 0.0393(14) Uani 1 1 d . . .
C1A C 0.3438(3) 0.0522(3) 0.8519(3) 0.0217(12) Uani 1 1 d . . .
C2A C 0.2984(3) -0.0158(4) 0.8930(3) 0.0260(13) Uani 1 1 d . . .
C3A C 0.2270(4) -0.0865(4) 0.8730(3) 0.0317(14) Uani 1 1 d . . .
H3A H 0.1922 -0.0985 0.8242 0.038 Uiso 1 1 calc R . .
C4A C 0.2064(4) -0.1417(4) 0.9275(4) 0.0437(17) Uani 1 1 d . . .
H4A H 0.1571 -0.1899 0.9141 0.052 Uiso 1 1 calc R . .
C5A C 0.2572(4) -0.1263(4) 1.0004(4) 0.0377(16) Uani 1 1 d . . .
H5A H 0.2420 -0.1646 1.0346 0.045 Uiso 1 1 calc R . .
C6A C 0.3316(4) -0.0532(4) 1.0230(3) 0.0296(14) Uani 1 1 d . . .
C7A C 0.3493(4) 0.0012(4) 0.9677(3) 0.0260(13) Uani 1 1 d . . .
C8A C 0.3915(4) -0.0283(4) 1.0942(3) 0.0318(14) Uani 1 1 d . . .
H8A H 0.3820 -0.0611 1.1333 0.038 Uiso 1 1 calc R . .
C9A C 0.4623(4) 0.0428(4) 1.1058(3) 0.0314(14) Uani 1 1 d . . .
H9A H 0.5007 0.0564 1.1528 0.038 Uiso 1 1 calc R . .
C10A C 0.4807(4) 0.0969(4) 1.0510(3) 0.0271(13) Uani 1 1 d . . .
H10A H 0.5301 0.1452 1.0611 0.033 Uiso 1 1 calc R . .
C11A C 0.4238(4) 0.0767(3) 0.9819(3) 0.0232(13) Uani 1 1 d . . .
C12A C 0.4228(4) 0.1098(4) 0.9070(3) 0.0245(13) Uani 1 1 d . . .
C13A C 0.2659(3) 0.0079(4) 0.7237(3) 0.0251(13) Uani 1 1 d . . .
C14A C 0.1800(4) 0.0101(4) 0.7157(4) 0.0365(15) Uani 1 1 d . . .
H14A H 0.1640 0.0520 0.7477 0.044 Uiso 1 1 calc R . .
C15A C 0.1167(4) -0.0523(4) 0.6581(4) 0.0417(17) Uani 1 1 d . . .
H15A H 0.0580 -0.0533 0.6525 0.050 Uiso 1 1 calc R . .
C16A C 0.1431(4) -0.1112(4) 0.6108(3) 0.0359(16) Uani 1 1 d . . .
H16A H 0.1016 -0.1525 0.5728 0.043 Uiso 1 1 calc R . .
C17A C 0.2294(4) -0.1110(4) 0.6178(3) 0.0327(15) Uani 1 1 d . . .
H17A H 0.2452 -0.1523 0.5848 0.039 Uiso 1 1 calc R . .
C18A C 0.2937(3) -0.0496(4) 0.6738(3) 0.0248(13) Uani 1 1 d . . .
C19A C 0.3865(4) -0.0482(4) 0.6816(3) 0.0270(14) Uani 1 1 d . . .
C20A C 0.4206(4) -0.1141(4) 0.6544(3) 0.0336(15) Uani 1 1 d . . .
H20A H 0.3897 -0.1699 0.6279 0.040 Uiso 1 1 calc R . .
C21A C 0.5763(4) -0.1226(4) 0.6613(4) 0.0437(17) Uani 1 1 d . . .
H2AA H 0.6317 -0.0786 0.6639 0.052 Uiso 1 1 calc R . .
H2BA H 0.5610 -0.1578 0.6095 0.052 Uiso 1 1 calc R . .
C22A C 0.5873(4) -0.1800(4) 0.7209(4) 0.0409(17) Uani 1 1 d . . .
C23A C 0.5350(5) -0.2658(5) 0.7101(5) 0.0514(19) Uani 1 1 d . . .
H23A H 0.4959 -0.2911 0.6639 0.062 Uiso 1 1 calc R . .
C24A C 0.5421(5) -0.3133(5) 0.7692(5) 0.060(2) Uani 1 1 d . . .
H24A H 0.5057 -0.3699 0.7635 0.072 Uiso 1 1 calc R . .
C25A C 0.6013(5) -0.2778(6) 0.8348(5) 0.055(2) Uani 1 1 d . . .
H25A H 0.6062 -0.3110 0.8732 0.066 Uiso 1 1 calc R . .
C26A C 0.6524(5) -0.1971(5) 0.8456(4) 0.0527(19) Uani 1 1 d . . .
H26A H 0.6924 -0.1738 0.8915 0.063 Uiso 1 1 calc R . .
C27A C 0.6466(4) -0.1470(5) 0.7888(4) 0.0467(18) Uani 1 1 d . . .
H27A H 0.6833 -0.0902 0.7966 0.056 Uiso 1 1 calc R . .
C28A C 0.5463(4) 0.2332(3) 0.9245(3) 0.0233(13) Uani 1 1 d . . .
C29A C 0.5322(4) 0.2755(4) 0.9957(3) 0.0322(14) Uani 1 1 d . . .
H29A H 0.4782 0.2570 1.0119 0.039 Uiso 1 1 calc R . .
C30A C 0.5976(4) 0.3439(4) 1.0414(3) 0.0367(16) Uani 1 1 d . . .
H30A H 0.5876 0.3717 1.0879 0.044 Uiso 1 1 calc R . .
C31A C 0.6776(4) 0.3709(4) 1.0182(4) 0.0463(18) Uani 1 1 d . . .
H31A H 0.7230 0.4146 1.0505 0.056 Uiso 1 1 calc R . .
C32A C 0.6909(4) 0.3336(4) 0.9472(4) 0.0397(16) Uani 1 1 d . . .
H32A H 0.7453 0.3535 0.9321 0.048 Uiso 1 1 calc R . .
C33A C 0.6255(4) 0.2670(4) 0.8973(3) 0.0264(13) Uani 1 1 d . . .
C34A C 0.6415(4) 0.2355(4) 0.8196(3) 0.0287(14) Uani 1 1 d . . .
C35A C 0.7198(4) 0.2397(4) 0.7940(4) 0.0341(15) Uani 1 1 d . . .
H35A H 0.7756 0.2603 0.8239 0.041 Uiso 1 1 calc R . .
C36A C 0.7599(4) 0.1976(5) 0.6627(4) 0.051(2) Uani 1 1 d . . .
H3AA H 0.8187 0.2339 0.6854 0.061 Uiso 1 1 calc R . .
H3BA H 0.7419 0.2180 0.6159 0.061 Uiso 1 1 calc R . .
C37A C 0.7622(4) 0.1067(5) 0.6411(4) 0.050(2) Uani 1 1 d . . .
C38A C 0.7338(5) 0.0609(6) 0.5644(4) 0.061(2) Uani 1 1 d . . .
H38A H 0.7084 0.0866 0.5274 0.073 Uiso 1 1 calc R . .
C39A C 0.7424(5) -0.0213(6) 0.5422(4) 0.065(2) Uani 1 1 d . . .
H39A H 0.7230 -0.0499 0.4908 0.078 Uiso 1 1 calc R . .
C40A C 0.7789(5) -0.0604(6) 0.5948(5) 0.061(2) Uani 1 1 d . . .
H40A H 0.7851 -0.1155 0.5797 0.074 Uiso 1 1 calc R . .
C41A C 0.8076(5) -0.0168(6) 0.6736(5) 0.056(2) Uani 1 1 d . . .
H41A H 0.8334 -0.0430 0.7099 0.067 Uiso 1 1 calc R . .
C42A C 0.7972(4) 0.0640(5) 0.6960(4) 0.0485(19) Uani 1 1 d . . .
H42A H 0.8135 0.0909 0.7480 0.058 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'
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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ni1 N1 102.46(18) . . ?
N6 Ni1 O2 87.99(16) . . ?
N1 Ni1 O2 166.05(17) . . ?
N6 Ni1 N3 174.45(18) . . ?
N1 Ni1 N3 78.22(17) . . ?
O2 Ni1 N3 92.27(16) . . ?
N6 Ni1 N2 79.34(19) . . ?
N1 Ni1 N2 78.89(19) . . ?
O2 Ni1 N2 94.24(17) . . ?
N3 Ni1 N2 106.15(18) . . ?
N6 Ni1 O1 89.59(16) . . ?
N1 Ni1 O1 98.43(16) . . ?
O2 Ni1 O1 90.76(14) . . ?
N3 Ni1 O1 84.86(16) . . ?
N2 Ni1 O1 167.67(17) . . ?
C1 N1 C13 123.8(5) . . ?
C1 N1 Ni1 113.8(4) . . ?
C13 N1 Ni1 121.0(4) . . ?
C12 N2 C28 123.7(5) . . ?
C12 N2 Ni1 114.4(4) . . ?
C28 N2 Ni1 120.2(3) . . ?
N4 N3 C19 108.8(5) . . ?
N4 N3 Ni1 125.7(3) . . ?
C19 N3 Ni1 122.3(4) . . ?
N3 N4 N5 106.6(4) . . ?
N4 N5 C20 112.1(5) . . ?
N4 N5 C21 119.5(5) . . ?
C20 N5 C21 128.2(5) . . ?
N7 N6 C34 110.2(4) . . ?
N7 N6 Ni1 124.0(4) . . ?
C34 N6 Ni1 124.6(4) . . ?
N6 N7 N8 105.7(4) . . ?
N7 N8 C35 111.3(5) . . ?
N7 N8 C36 119.7(5) . . ?
C35 N8 C36 129.0(5) . . ?
N1 C1 C2 136.5(6) . . ?
N1 C1 C12 116.9(5) . . ?
C2 C1 C12 106.5(5) . . ?
C3 C2 C7 121.7(6) . . ?
C3 C2 C1 133.8(7) . . ?
C7 C2 C1 104.6(5) . . ?
C2 C3 C4 116.7(7) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 123.3(6) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C8 C6 C5 130.4(7) . . ?
C8 C6 C7 116.0(7) . . ?
C5 C6 C7 113.6(7) . . ?
C2 C7 C11 115.8(5) . . ?
C2 C7 C6 123.1(6) . . ?
C11 C7 C6 121.1(7) . . ?
C9 C8 C6 123.5(7) . . ?
C9 C8 H8 118.3 . . ?
C6 C8 H8 118.3 . . ?
C8 C9 C10 120.4(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.6(7) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C7 120.5(6) . . ?
C10 C11 C12 135.3(6) . . ?
C7 C11 C12 104.2(6) . . ?
N2 C12 C11 136.6(6) . . ?
N2 C12 C1 114.9(5) . . ?
C11 C12 C1 108.5(5) . . ?
C14 C13 N1 122.4(6) . . ?
C14 C13 C18 119.9(6) . . ?
N1 C13 C18 117.7(5) . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 122.2(6) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C13 119.6(5) . . ?
C17 C18 C19 119.2(6) . . ?
C13 C18 C19 121.1(5) . . ?
C20 C19 N3 107.1(5) . . ?
C20 C19 C18 129.8(5) . . ?
N3 C19 C18 123.2(5) . . ?
N5 C20 C19 105.4(5) . . ?
N5 C20 H20 127.3 . . ?
C19 C20 H20 127.3 . . ?
N5 C21 C22 110.3(4) . . ?
N5 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N5 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 119.9(6) . . ?
C27 C22 C21 120.3(6) . . ?
C23 C22 C21 119.8(6) . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.1(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.6(6) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C33 121.8(6) . . ?
C29 C28 N2 121.8(6) . . ?
C33 C28 N2 116.3(5) . . ?
C28 C29 C30 117.6(6) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 120.3(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 118.3(6) . . ?
C28 C33 C34 122.5(5) . . ?
C32 C33 C34 119.2(5) . . ?
C35 C34 N6 107.1(5) . . ?
C35 C34 C33 130.3(6) . . ?
N6 C34 C33 122.6(5) . . ?
C34 C35 N8 105.6(5) . . ?
C34 C35 H35 127.2 . . ?
N8 C35 H35 127.2 . . ?
N8 C36 C37 111.3(5) . . ?
N8 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N8 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 118.0(6) . . ?
C38 C37 C36 120.0(5) . . ?
C42 C37 C36 121.9(6) . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 117.4(7) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.6(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.7(7) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
N6A Ni1A O3 97.29(17) . . ?
N6A Ni1A N1A 157.75(18) . . ?
O3 Ni1A N1A 99.44(17) . . ?
N6A Ni1A O4 102.61(18) . . ?
O3 Ni1A O4 89.18(17) . . ?
N1A Ni1A O4 92.20(17) . . ?
N6A Ni1A N2A 86.74(17) . . ?
O3 Ni1A N2A 171.30(18) . . ?
N1A Ni1A N2A 78.79(17) . . ?
O4 Ni1A N2A 82.40(17) . . ?
N6A Ni1A N3A 89.66(18) . . ?
O3 Ni1A N3A 84.60(17) . . ?
N1A Ni1A N3A 77.48(17) . . ?
O4 Ni1A N3A 166.88(18) . . ?
N2A Ni1A N3A 103.19(17) . . ?
C1A N1A C13A 119.8(5) . . ?
C1A N1A Ni1A 112.7(4) . . ?
C13A N1A Ni1A 121.8(3) . . ?
C12A N2A C28A 122.3(5) . . ?
C12A N2A Ni1A 112.3(4) . . ?
C28A N2A Ni1A 124.9(3) . . ?
N4A N3A C19A 110.1(5) . . ?
N4A N3A Ni1A 124.9(4) . . ?
C19A N3A Ni1A 124.4(4) . . ?
N5A N4A N3A 106.4(4) . . ?
N4A N5A C20A 111.5(5) . . ?
N4A N5A C21A 120.3(5) . . ?
C20A N5A C21A 128.2(5) . . ?
N7A N6A C34A 109.8(5) . . ?
N7A N6A Ni1A 122.1(4) . . ?
C34A N6A Ni1A 126.5(4) . . ?
N6A N7A N8A 105.8(5) . . ?
C35A N8A N7A 111.9(5) . . ?
C35A N8A C36A 128.6(6) . . ?
N7A N8A C36A 119.5(5) . . ?
N1A C1A C2A 135.4(5) . . ?
N1A C1A C12A 117.0(5) . . ?
C2A C1A C12A 107.5(4) . . ?
C3A C2A C7A 119.3(5) . . ?
C3A C2A C1A 134.8(5) . . ?
C7A C2A C1A 105.8(5) . . ?
C2A C3A C4A 118.8(6) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 122.2(6) . . ?
C5A C4A H4A 118.9 . . ?
C3A C4A H4A 118.9 . . ?
C4A C5A C6A 120.4(6) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 115.9(6) . . ?
C7A C6A C8A 116.0(5) . . ?
C5A C6A C8A 128.1(5) . . ?
C6A C7A C2A 123.4(5) . . ?
C6A C7A C11A 122.1(5) . . ?
C2A C7A C11A 114.4(5) . . ?
C9A C8A C6A 120.8(5) . . ?
C9A C8A H8A 119.6 . . ?
C6A C8A H8A 119.6 . . ?
C8A C9A C10A 123.6(6) . . ?
C8A C9A H9A 118.2 . . ?
C10A C9A H9A 118.2 . . ?
C11A C10A C9A 117.9(5) . . ?
C11A C10A H10A 121.1 . . ?
C9A C10A H10A 121.1 . . ?
C10A C11A C7A 119.6(5) . . ?
C10A C11A C12A 135.3(5) . . ?
C7A C11A C12A 104.7(5) . . ?
N2A C12A C11A 134.9(5) . . ?
N2A C12A C1A 116.5(5) . . ?
C11A C12A C1A 107.5(4) . . ?
C14A C13A C18A 122.5(5) . . ?
C14A C13A N1A 121.1(5) . . ?
C18A C13A N1A 116.4(5) . . ?
C13A C14A C15A 118.8(6) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C16A C15A C14A 118.9(6) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
C15A C16A C17A 121.7(6) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A H16A 119.2 . . ?
C16A C17A C18A 120.8(6) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C13A C18A C17A 117.2(5) . . ?
C13A C18A C19A 121.4(5) . . ?
C17A C18A C19A 121.4(5) . . ?
N3A C19A C20A 106.8(5) . . ?
N3A C19A C18A 125.2(5) . . ?
C20A C19A C18A 127.9(5) . . ?
N5A C20A C19A 105.3(5) . . ?
N5A C20A H20A 127.4 . . ?
C19A C20A H20A 127.4 . . ?
N5A C21A C22A 112.0(5) . . ?
N5A C21A H2AA 109.2 . . ?
C22A C21A H2AA 109.2 . . ?
N5A C21A H2BA 109.2 . . ?
C22A C21A H2BA 109.2 . . ?
H2AA C21A H2BA 107.9 . . ?
C27A C22A C23A 118.2(7) . . ?
C27A C22A C21A 120.6(6) . . ?
C23A C22A C21A 121.2(6) . . ?
C24A C23A C22A 119.0(7) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C25A C24A C23A 120.4(8) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C26A C25A C24A 121.4(8) . . ?
C26A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C25A C26A C27A 120.1(7) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C22A C27A C26A 120.8(7) . . ?
C22A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
N2A C28A C33A 120.5(5) . . ?
N2A C28A C29A 120.0(5) . . ?
C33A C28A C29A 119.1(5) . . ?
C30A C29A C28A 120.6(5) . . ?
C30A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
C31A C30A C29A 119.9(6) . . ?
C31A C30A H30A 120.1 . . ?
C29A C30A H30A 120.1 . . ?
C30A C31A C32A 120.2(6) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A C33A 122.1(6) . . ?
C31A C32A H32A 119.0 . . ?
C33A C32A H32A 119.0 . . ?
C32A C33A C28A 117.6(5) . . ?
C32A C33A C34A 119.2(5) . . ?
C28A C33A C34A 123.2(5) . . ?
N6A C34A C35A 106.2(5) . . ?
N6A C34A C33A 124.5(5) . . ?
C35A C34A C33A 129.2(5) . . ?
N8A C35A C34A 106.3(5) . . ?
N8A C35A H35A 126.8 . . ?
C34A C35A H35A 126.8 . . ?
N8A C36A C37A 114.0(5) . . ?
N8A C36A H3AA 108.7 . . ?
C37A C36A H3AA 108.7 . . ?
N8A C36A H3BA 108.7 . . ?
C37A C36A H3BA 108.7 . . ?
H3AA C36A H3BA 107.6 . . ?
C38A C37A C42A 117.2(7) . . ?
C38A C37A C36A 121.5(7) . . ?
C42A C37A C36A 121.2(7) . . ?
C39A C38A C37A 122.0(8) . . ?
C39A C38A H38A 119.0 . . ?
C37A C38A H38A 119.0 . . ?
C40A C39A C38A 120.3(7) . . ?
C40A C39A H39A 119.9 . . ?
C38A C39A H39A 119.9 . . ?
C39A C40A C41A 119.7(8) . . ?
C39A C40A H40A 120.2 . . ?
C41A C40A H40A 120.2 . . ?
C42A C41A C40A 120.0(8) . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C37A 120.8(7) . . ?
C41A C42A H42A 119.6 . . ?
C37A C42A H42A 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N6 2.050(5) . ?
Ni1 N1 2.066(4) . ?
Ni1 O2 2.070(3) . ?
Ni1 N3 2.076(5) . ?
Ni1 N2 2.085(5) . ?
Ni1 O1 2.104(4) . ?
N1 C1 1.285(7) . ?
N1 C13 1.393(7) . ?
N2 C12 1.290(7) . ?
N2 C28 1.448(7) . ?
N3 N4 1.318(6) . ?
N3 C19 1.389(7) . ?
N4 N5 1.333(6) . ?
N5 C20 1.337(7) . ?
N5 C21 1.484(7) . ?
N6 N7 1.322(6) . ?
N6 C34 1.377(7) . ?
N7 N8 1.332(6) . ?
N8 C35 1.368(7) . ?
N8 C36 1.475(7) . ?
C1 C2 1.492(8) . ?
C1 C12 1.503(9) . ?
C2 C3 1.374(9) . ?
C2 C7 1.408(9) . ?
C3 C4 1.431(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.426(10) . ?
C5 H5 0.9300 . ?
C6 C8 1.383(11) . ?
C6 C7 1.427(8) . ?
C7 C11 1.422(9) . ?
C8 C9 1.372(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.465(8) . ?
C13 C14 1.392(8) . ?
C13 C18 1.401(8) . ?
C14 C15 1.371(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.495(8) . ?
C19 C20 1.363(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.511(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.361(9) . ?
C22 C23 1.397(8) . ?
C23 C24 1.382(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.338(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.422(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.373(8) . ?
C28 C33 1.401(8) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.342(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.478(8) . ?
C34 C35 1.341(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.503(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.361(9) . ?
C37 C42 1.383(9) . ?
C38 C39 1.402(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.313(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.355(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Ni1A N6A 2.047(5) . ?
Ni1A O3 2.066(4) . ?
Ni1A N1A 2.079(4) . ?
Ni1A O4 2.084(4) . ?
Ni1A N2A 2.103(4) . ?
Ni1A N3A 2.141(5) . ?
N1A C1A 1.275(7) . ?
N1A C13A 1.443(7) . ?
N2A C12A 1.292(6) . ?
N2A C28A 1.402(7) . ?
N3A N4A 1.333(6) . ?
N3A C19A 1.358(7) . ?
N4A N5A 1.325(6) . ?
N5A C20A 1.355(7) . ?
N5A C21A 1.451(8) . ?
N6A N7A 1.328(6) . ?
N6A C34A 1.371(7) . ?
N7A N8A 1.339(7) . ?
N8A C35A 1.321(8) . ?
N8A C36A 1.478(8) . ?
C1A C2A 1.479(7) . ?
C1A C12A 1.492(8) . ?
C2A C3A 1.355(8) . ?
C2A C7A 1.408(8) . ?
C3A C4A 1.409(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.384(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.407(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.406(8) . ?
C6A C8A 1.418(8) . ?
C7A C11A 1.430(7) . ?
C8A C9A 1.355(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.398(8) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.368(8) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.492(7) . ?
C13A C14A 1.379(8) . ?
C13A C18A 1.386(8) . ?
C14A C15A 1.411(9) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.363(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.373(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.397(8) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.471(8) . ?
C19A C20A 1.377(8) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.520(9) . ?
C21A H2AA 0.9700 . ?
C21A H2BA 0.9700 . ?
C22A C27A 1.375(9) . ?
C22A C23A 1.391(9) . ?
C23A C24A 1.387(10) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.349(11) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.317(10) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.382(10) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C28A C33A 1.411(8) . ?
C28A C29A 1.415(8) . ?
C29A C30A 1.377(8) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.371(9) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.375(9) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.393(8) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.467(8) . ?
C34A C35A 1.373(8) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.481(10) . ?
C36A H3AA 0.9700 . ?
C36A H3BA 0.9700 . ?
C37A C38A 1.401(10) . ?
C37A C42A 1.411(10) . ?
C38A C39A 1.382(11) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.354(11) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.424(10) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.371(10) . ?
C41A H41A 0.9300 . ?
C42A H42A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ni1 N1 C1 -82.5(4) . . . . ?
O2 Ni1 N1 C1 55.3(9) . . . . ?
N3 Ni1 N1 C1 103.1(4) . . . . ?
N2 Ni1 N1 C1 -6.2(4) . . . . ?
O1 Ni1 N1 C1 -174.0(4) . . . . ?
N6 Ni1 N1 C13 110.4(4) . . . . ?
O2 Ni1 N1 C13 -111.8(7) . . . . ?
N3 Ni1 N1 C13 -64.0(4) . . . . ?
N2 Ni1 N1 C13 -173.3(4) . . . . ?
O1 Ni1 N1 C13 18.9(4) . . . . ?
N6 Ni1 N2 C12 104.9(4) . . . . ?
N1 Ni1 N2 C12 -0.2(4) . . . . ?
O2 Ni1 N2 C12 -167.9(4) . . . . ?
N3 Ni1 N2 C12 -74.3(4) . . . . ?
O1 Ni1 N2 C12 78.4(9) . . . . ?
N6 Ni1 N2 C28 -61.0(4) . . . . ?
N1 Ni1 N2 C28 -166.1(4) . . . . ?
O2 Ni1 N2 C28 26.1(4) . . . . ?
N3 Ni1 N2 C28 119.7(4) . . . . ?
O1 Ni1 N2 C28 -87.6(9) . . . . ?
N1 Ni1 N3 N4 -155.5(4) . . . . ?
O2 Ni1 N3 N4 14.2(4) . . . . ?
N2 Ni1 N3 N4 -80.9(4) . . . . ?
O1 Ni1 N3 N4 104.7(4) . . . . ?
N1 Ni1 N3 C19 46.8(4) . . . . ?
O2 Ni1 N3 C19 -143.5(4) . . . . ?
N2 Ni1 N3 C19 121.4(4) . . . . ?
O1 Ni1 N3 C19 -53.0(4) . . . . ?
C19 N3 N4 N5 0.8(5) . . . . ?
Ni1 N3 N4 N5 -159.4(3) . . . . ?
N3 N4 N5 C20 -0.2(5) . . . . ?
N3 N4 N5 C21 -175.9(4) . . . . ?
N1 Ni1 N6 N7 -74.9(4) . . . . ?
O2 Ni1 N6 N7 114.4(4) . . . . ?
N2 Ni1 N6 N7 -150.9(4) . . . . ?
O1 Ni1 N6 N7 23.6(4) . . . . ?
N1 Ni1 N6 C34 119.0(4) . . . . ?
O2 Ni1 N6 C34 -51.7(4) . . . . ?
N2 Ni1 N6 C34 43.0(4) . . . . ?
O1 Ni1 N6 C34 -142.5(4) . . . . ?
C34 N6 N7 N8 0.3(5) . . . . ?
Ni1 N6 N7 N8 -167.6(3) . . . . ?
N6 N7 N8 C35 0.5(6) . . . . ?
N6 N7 N8 C36 -179.7(5) . . . . ?
C13 N1 C1 C2 -6.8(10) . . . . ?
Ni1 N1 C1 C2 -173.5(6) . . . . ?
C13 N1 C1 C12 177.8(5) . . . . ?
Ni1 N1 C1 C12 11.0(6) . . . . ?
N1 C1 C2 C3 9.7(12) . . . . ?
C12 C1 C2 C3 -174.5(7) . . . . ?
N1 C1 C2 C7 -169.6(7) . . . . ?
C12 C1 C2 C7 6.2(6) . . . . ?
C7 C2 C3 C4 1.3(9) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 C3 C4 C5 2.5(10) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
C4 C5 C6 C8 -175.9(8) . . . . ?
C4 C5 C6 C7 1.2(10) . . . . ?
C3 C2 C7 C11 176.8(6) . . . . ?
C1 C2 C7 C11 -3.8(7) . . . . ?
C3 C2 C7 C6 -4.1(10) . . . . ?
C1 C2 C7 C6 175.3(6) . . . . ?
C8 C6 C7 C2 -179.8(6) . . . . ?
C5 C6 C7 C2 2.7(9) . . . . ?
C8 C6 C7 C11 -0.7(10) . . . . ?
C5 C6 C7 C11 -178.2(6) . . . . ?
C5 C6 C8 C9 178.4(8) . . . . ?
C7 C6 C8 C9 1.3(12) . . . . ?
C6 C8 C9 C10 -1.3(13) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C9 C10 C11 C7 0.0(11) . . . . ?
C9 C10 C11 C12 179.4(7) . . . . ?
C2 C7 C11 C10 179.2(6) . . . . ?
C6 C7 C11 C10 0.1(10) . . . . ?
C2 C7 C11 C12 -0.4(7) . . . . ?
C6 C7 C11 C12 -179.5(6) . . . . ?
C28 N2 C12 C11 -11.0(11) . . . . ?
Ni1 N2 C12 C11 -176.4(6) . . . . ?
C28 N2 C12 C1 171.0(5) . . . . ?
Ni1 N2 C12 C1 5.7(6) . . . . ?
C10 C11 C12 N2 6.9(14) . . . . ?
C7 C11 C12 N2 -173.6(7) . . . . ?
C10 C11 C12 C1 -175.1(8) . . . . ?
C7 C11 C12 C1 4.4(7) . . . . ?
N1 C1 C12 N2 -11.5(8) . . . . ?
C2 C1 C12 N2 171.8(5) . . . . ?
N1 C1 C12 C11 170.0(5) . . . . ?
C2 C1 C12 C11 -6.7(6) . . . . ?
C1 N1 C13 C14 67.6(8) . . . . ?
Ni1 N1 C13 C14 -126.6(5) . . . . ?
C1 N1 C13 C18 -115.9(6) . . . . ?
Ni1 N1 C13 C18 49.9(6) . . . . ?
N1 C13 C14 C15 178.2(5) . . . . ?
C18 C13 C14 C15 1.7(9) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C16 C17 C18 C13 2.6(9) . . . . ?
C16 C17 C18 C19 -179.2(5) . . . . ?
C14 C13 C18 C17 -3.2(8) . . . . ?
N1 C13 C18 C17 -179.8(5) . . . . ?
C14 C13 C18 C19 178.8(5) . . . . ?
N1 C13 C18 C19 2.2(8) . . . . ?
N4 N3 C19 C20 -1.1(6) . . . . ?
Ni1 N3 C19 C20 159.9(3) . . . . ?
N4 N3 C19 C18 179.3(5) . . . . ?
Ni1 N3 C19 C18 -19.7(6) . . . . ?
C17 C18 C19 C20 -14.8(9) . . . . ?
C13 C18 C19 C20 163.2(6) . . . . ?
C17 C18 C19 N3 164.6(5) . . . . ?
C13 C18 C19 N3 -17.3(8) . . . . ?
N4 N5 C20 C19 -0.5(6) . . . . ?
C21 N5 C20 C19 174.7(5) . . . . ?
N3 C19 C20 N5 1.0(6) . . . . ?
C18 C19 C20 N5 -179.5(5) . . . . ?
N4 N5 C21 C22 94.7(6) . . . . ?
C20 N5 C21 C22 -80.2(7) . . . . ?
N5 C21 C22 C27 -95.4(7) . . . . ?
N5 C21 C22 C23 81.7(7) . . . . ?
C27 C22 C23 C24 -0.2(11) . . . . ?
C21 C22 C23 C24 -177.4(6) . . . . ?
C22 C23 C24 C25 -1.9(12) . . . . ?
C23 C24 C25 C26 2.0(13) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C23 C22 C27 C26 2.3(10) . . . . ?
C21 C22 C27 C26 179.4(6) . . . . ?
C25 C26 C27 C22 -2.2(11) . . . . ?
C12 N2 C28 C29 65.9(8) . . . . ?
Ni1 N2 C28 C29 -129.5(5) . . . . ?
C12 N2 C28 C33 -118.1(6) . . . . ?
Ni1 N2 C28 C33 46.5(6) . . . . ?
C33 C28 C29 C30 1.4(9) . . . . ?
N2 C28 C29 C30 177.2(5) . . . . ?
C28 C29 C30 C31 -2.1(10) . . . . ?
C29 C30 C31 C32 0.7(11) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C29 C28 C33 C32 0.6(9) . . . . ?
N2 C28 C33 C32 -175.4(5) . . . . ?
C29 C28 C33 C34 -177.2(5) . . . . ?
N2 C28 C33 C34 6.8(8) . . . . ?
C31 C32 C33 C28 -2.1(9) . . . . ?
C31 C32 C33 C34 175.8(6) . . . . ?
N7 N6 C34 C35 -0.9(6) . . . . ?
Ni1 N6 C34 C35 166.9(4) . . . . ?
N7 N6 C34 C33 -179.7(5) . . . . ?
Ni1 N6 C34 C33 -11.9(7) . . . . ?
C28 C33 C34 C35 155.8(6) . . . . ?
C32 C33 C34 C35 -22.0(9) . . . . ?
C28 C33 C34 N6 -25.7(8) . . . . ?
C32 C33 C34 N6 156.5(5) . . . . ?
N6 C34 C35 N8 1.1(6) . . . . ?
C33 C34 C35 N8 179.8(5) . . . . ?
N7 N8 C35 C34 -1.0(6) . . . . ?
C36 N8 C35 C34 179.1(5) . . . . ?
N7 N8 C36 C37 89.2(6) . . . . ?
C35 N8 C36 C37 -90.9(7) . . . . ?
N8 C36 C37 C38 124.4(6) . . . . ?
N8 C36 C37 C42 -57.8(9) . . . . ?
C42 C37 C38 C39 -2.6(10) . . . . ?
C36 C37 C38 C39 175.3(6) . . . . ?
C37 C38 C39 C40 1.3(10) . . . . ?
C38 C39 C40 C41 0.5(11) . . . . ?
C39 C40 C41 C42 -0.8(12) . . . . ?
C40 C41 C42 C37 -0.6(13) . . . . ?
C38 C37 C42 C41 2.3(11) . . . . ?
C36 C37 C42 C41 -175.6(7) . . . . ?
N6A Ni1A N1A C1A 35.8(7) . . . . ?
O3 Ni1A N1A C1A 174.1(4) . . . . ?
O4 Ni1A N1A C1A -96.4(4) . . . . ?
N2A Ni1A N1A C1A -14.6(4) . . . . ?
N3A Ni1A N1A C1A 91.8(4) . . . . ?
N6A Ni1A N1A C13A -117.6(5) . . . . ?
O3 Ni1A N1A C13A 20.7(4) . . . . ?
O4 Ni1A N1A C13A 110.3(4) . . . . ?
N2A Ni1A N1A C13A -167.9(4) . . . . ?
N3A Ni1A N1A C13A -61.6(4) . . . . ?
N6A Ni1A N2A C12A -152.8(4) . . . . ?
N1A Ni1A N2A C12A 10.2(4) . . . . ?
O4 Ni1A N2A C12A 104.0(4) . . . . ?
N3A Ni1A N2A C12A -63.9(4) . . . . ?
N6A Ni1A N2A C28A 34.7(4) . . . . ?
N1A Ni1A N2A C28A -162.3(4) . . . . ?
O4 Ni1A N2A C28A -68.5(4) . . . . ?
N3A Ni1A N2A C28A 123.6(4) . . . . ?
N6A Ni1A N3A N4A 9.0(4) . . . . ?
O3 Ni1A N3A N4A 106.3(4) . . . . ?
N1A Ni1A N3A N4A -152.7(4) . . . . ?
O4 Ni1A N3A N4A 168.4(6) . . . . ?
N2A Ni1A N3A N4A -77.6(4) . . . . ?
N6A Ni1A N3A C19A -160.7(4) . . . . ?
O3 Ni1A N3A C19A -63.3(4) . . . . ?
N1A Ni1A N3A C19A 37.6(4) . . . . ?
O4 Ni1A N3A C19A -1.2(9) . . . . ?
N2A Ni1A N3A C19A 112.8(4) . . . . ?
C19A N3A N4A N5A -0.6(6) . . . . ?
Ni1A N3A N4A N5A -171.5(3) . . . . ?
N3A N4A N5A C20A 0.6(6) . . . . ?
N3A N4A N5A C21A -178.2(5) . . . . ?
O3 Ni1A N6A N7A -31.1(4) . . . . ?
N1A Ni1A N6A N7A 107.4(6) . . . . ?
O4 Ni1A N6A N7A -121.9(4) . . . . ?
N2A Ni1A N6A N7A 156.6(4) . . . . ?
N3A Ni1A N6A N7A 53.4(4) . . . . ?
O3 Ni1A N6A C34A 164.5(5) . . . . ?
N1A Ni1A N6A C34A -56.9(7) . . . . ?
O4 Ni1A N6A C34A 73.7(5) . . . . ?
N2A Ni1A N6A C34A -7.7(5) . . . . ?
N3A Ni1A N6A C34A -110.9(5) . . . . ?
C34A N6A N7A N8A 1.0(6) . . . . ?
Ni1A N6A N7A N8A -165.7(4) . . . . ?
N6A N7A N8A C35A -0.4(6) . . . . ?
N6A N7A N8A C36A 178.4(5) . . . . ?
C13A N1A C1A C2A -5.8(9) . . . . ?
Ni1A N1A C1A C2A -159.7(5) . . . . ?
C13A N1A C1A C12A 170.4(5) . . . . ?
Ni1A N1A C1A C12A 16.5(6) . . . . ?
N1A C1A C2A C3A -0.5(12) . . . . ?
C12A C1A C2A C3A -177.0(6) . . . . ?
N1A C1A C2A C7A 175.8(6) . . . . ?
C12A C1A C2A C7A -0.7(6) . . . . ?
C7A C2A C3A C4A -0.7(9) . . . . ?
C1A C2A C3A C4A 175.1(6) . . . . ?
C2A C3A C4A C5A -0.6(10) . . . . ?
C3A C4A C5A C6A 0.9(10) . . . . ?
C4A C5A C6A C7A 0.3(9) . . . . ?
C4A C5A C6A C8A -178.9(6) . . . . ?
C5A C6A C7A C2A -1.7(8) . . . . ?
C8A C6A C7A C2A 177.6(5) . . . . ?
C5A C6A C7A C11A -178.5(5) . . . . ?
C8A C6A C7A C11A 0.7(8) . . . . ?
C3A C2A C7A C6A 2.0(9) . . . . ?
C1A C2A C7A C6A -175.0(5) . . . . ?
C3A C2A C7A C11A 179.0(5) . . . . ?
C1A C2A C7A C11A 2.1(6) . . . . ?
C7A C6A C8A C9A -1.7(8) . . . . ?
C5A C6A C8A C9A 177.4(6) . . . . ?
C6A C8A C9A C10A 1.3(9) . . . . ?
C8A C9A C10A C11A 0.1(9) . . . . ?
C9A C10A C11A C7A -1.1(8) . . . . ?
C9A C10A C11A C12A -172.7(6) . . . . ?
C6A C7A C11A C10A 0.6(8) . . . . ?
C2A C7A C11A C10A -176.4(5) . . . . ?
C6A C7A C11A C12A 174.6(5) . . . . ?
C2A C7A C11A C12A -2.5(6) . . . . ?
C28A N2A C12A C11A -25.8(10) . . . . ?
Ni1A N2A C12A C11A 161.6(5) . . . . ?
C28A N2A C12A C1A 167.7(5) . . . . ?
Ni1A N2A C12A C1A -5.0(6) . . . . ?
C10A C11A C12A N2A 7.0(11) . . . . ?
C7A C11A C12A N2A -165.5(6) . . . . ?
C10A C11A C12A C1A 174.4(6) . . . . ?
C7A C11A C12A C1A 1.9(6) . . . . ?
N1A C1A C12A N2A -7.9(7) . . . . ?
C2A C1A C12A N2A 169.3(5) . . . . ?
N1A C1A C12A C11A -178.0(5) . . . . ?
C2A C1A C12A C11A -0.7(6) . . . . ?
C1A N1A C13A C14A 84.6(7) . . . . ?
Ni1A N1A C13A C14A -123.9(5) . . . . ?
C1A N1A C13A C18A -98.0(6) . . . . ?
Ni1A N1A C13A C18A 53.6(6) . . . . ?
C18A C13A C14A C15A 4.5(9) . . . . ?
N1A C13A C14A C15A -178.1(5) . . . . ?
C13A C14A C15A C16A -1.8(9) . . . . ?
C14A C15A C16A C17A -0.2(9) . . . . ?
C15A C16A C17A C18A -0.4(9) . . . . ?
C14A C13A C18A C17A -5.0(8) . . . . ?
N1A C13A C18A C17A 177.5(5) . . . . ?
C14A C13A C18A C19A 177.5(5) . . . . ?
N1A C13A C18A C19A 0.0(7) . . . . ?
C16A C17A C18A C13A 2.9(8) . . . . ?
C16A C17A C18A C19A -179.6(5) . . . . ?
N4A N3A C19A C20A 0.4(6) . . . . ?
Ni1A N3A C19A C20A 171.4(4) . . . . ?
N4A N3A C19A C18A -178.0(5) . . . . ?
Ni1A N3A C19A C18A -7.1(7) . . . . ?
C13A C18A C19A N3A -23.2(8) . . . . ?
C17A C18A C19A N3A 159.4(5) . . . . ?
C13A C18A C19A C20A 158.7(6) . . . . ?
C17A C18A C19A C20A -18.7(9) . . . . ?
N4A N5A C20A C19A -0.4(6) . . . . ?
C21A N5A C20A C19A 178.4(5) . . . . ?
N3A C19A C20A N5A 0.0(6) . . . . ?
C18A C19A C20A N5A 178.4(5) . . . . ?
N4A N5A C21A C22A 99.0(6) . . . . ?
C20A N5A C21A C22A -79.6(8) . . . . ?
N5A C21A C22A C27A -91.0(7) . . . . ?
N5A C21A C22A C23A 86.0(7) . . . . ?
C27A C22A C23A C24A 2.7(9) . . . . ?
C21A C22A C23A C24A -174.3(6) . . . . ?
C22A C23A C24A C25A -2.7(11) . . . . ?
C23A C24A C25A C26A 1.6(12) . . . . ?
C24A C25A C26A C27A -0.6(11) . . . . ?
C23A C22A C27A C26A -1.7(9) . . . . ?
C21A C22A C27A C26A 175.4(6) . . . . ?
C25A C26A C27A C22A 0.6(10) . . . . ?
C12A N2A C28A C33A 152.0(5) . . . . ?
Ni1A N2A C28A C33A -36.2(7) . . . . ?
C12A N2A C28A C29A -35.2(8) . . . . ?
Ni1A N2A C28A C29A 136.6(4) . . . . ?
N2A C28A C29A C30A -178.8(5) . . . . ?
C33A C28A C29A C30A -5.8(9) . . . . ?
C28A C29A C30A C31A -0.6(10) . . . . ?
C29A C30A C31A C32A 4.1(10) . . . . ?
C30A C31A C32A C33A -1.0(11) . . . . ?
C31A C32A C33A C28A -5.3(9) . . . . ?
C31A C32A C33A C34A 174.7(6) . . . . ?
N2A C28A C33A C32A -178.5(5) . . . . ?
C29A C28A C33A C32A 8.6(8) . . . . ?
N2A C28A C33A C34A 1.5(8) . . . . ?
C29A C28A C33A C34A -171.4(5) . . . . ?
N7A N6A C34A C35A -1.3(6) . . . . ?
Ni1A N6A C34A C35A 164.7(4) . . . . ?
N7A N6A C34A C33A 175.1(5) . . . . ?
Ni1A N6A C34A C33A -18.9(8) . . . . ?
C32A C33A C34A N6A -152.0(6) . . . . ?
C28A C33A C34A N6A 28.0(9) . . . . ?
C32A C33A C34A C35A 23.5(9) . . . . ?
C28A C33A C34A C35A -156.5(6) . . . . ?
N7A N8A C35A C34A -0.4(7) . . . . ?
C36A N8A C35A C34A -179.0(6) . . . . ?
N6A C34A C35A N8A 1.0(6) . . . . ?
C33A C34A C35A N8A -175.2(6) . . . . ?
C35A N8A C36A C37A 102.7(8) . . . . ?
N7A N8A C36A C37A -75.8(8) . . . . ?
N8A C36A C37A C38A 116.3(7) . . . . ?
N8A C36A C37A C42A -67.0(8) . . . . ?
C42A C37A C38A C39A -2.3(10) . . . . ?
C36A C37A C38A C39A 174.5(7) . . . . ?
C37A C38A C39A C40A 0.2(12) . . . . ?
C38A C39A C40A C41A 0.6(11) . . . . ?
C39A C40A C41A C42A 0.9(10) . . . . ?
C40A C41A C42A C37A -3.1(10) . . . . ?
C38A C37A C42A C41A 3.8(10) . . . . ?
C36A C37A C42A C41A -173.1(6) . . . . ?
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 0.500 0.500 422 56 ' '
2 0.500 0.500 1.000 201 38 ' '
3 0.500 0.000 0.500 61 2 ' '
