#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104380.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_7104380
loop_
_publ_author_name
'Miao, Qing'
'Shin, Ji-Young'
'Patrick, Brian O'
'Dolphin, David'
_publ_section_title
;
 Self-assembly of oligomeric linear dipyrromethene metal complexes.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2541
_journal_page_last               2543
_journal_paper_doi               10.1039/b820461f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C58 H50 B2 Cl6 F4 N8 Ni'
_chemical_formula_weight         1228.09
_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                109.761(6)
_cell_angle_beta                 104.839(6)
_cell_angle_gamma                93.027(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8400(10)
_cell_length_b                   14.501(2)
_cell_length_c                   19.830(2)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.57
_cell_volume                     2802.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9772
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1325P)²+0.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                5802
_reflns_number_total             9772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820461f.txt
_cod_data_source_block           compound13
_cod_database_code               7104380
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
C1 C 0.2605(7) 0.4812(4) -0.1183(3) 0.0419(16) Uani 1 1 d . . .
H1A H 0.3167 0.4636 -0.1509 0.063 Uiso 1 1 calc R . .
H1B H 0.2570 0.5525 -0.1029 0.063 Uiso 1 1 calc R . .
H1C H 0.1734 0.4442 -0.1456 0.063 Uiso 1 1 calc R . .
C2 C 0.3136(6) 0.4553(4) -0.0498(3) 0.0326(14) Uani 1 1 d . . .
C3 C 0.3354(6) 0.5148(4) 0.0242(3) 0.0347(15) Uani 1 1 d . . .
H3 H 0.3187 0.5810 0.0425 0.042 Uiso 1 1 calc R . .
C4 C 0.3859(6) 0.4602(4) 0.0663(3) 0.0313(14) Uani 1 1 d . . .
H4 H 0.4115 0.4821 0.1195 0.038 Uiso 1 1 calc R . .
C5 C 0.3928(6) 0.3655(4) 0.0167(3) 0.0238(12) Uani 1 1 d . . .
C6 C 0.4395(5) 0.2839(4) 0.0303(3) 0.0235(12) Uani 1 1 d . . .
C7 C 0.4436(6) 0.1995(4) -0.0286(3) 0.0267(13) Uani 1 1 d . . .
C8 C 0.4833(6) 0.1077(4) -0.0295(3) 0.0331(15) Uani 1 1 d . . .
H8 H 0.5192 0.0911 0.0131 0.040 Uiso 1 1 calc R . .
C9 C 0.4602(6) 0.0466(4) -0.1037(3) 0.0328(14) Uani 1 1 d . . .
H9 H 0.4784 -0.0193 -0.1211 0.039 Uiso 1 1 calc R . .
C10 C 0.4052(6) 0.0994(4) -0.1485(3) 0.0287(13) Uani 1 1 d . . .
C11 C 0.3586(7) 0.0641(4) -0.2313(3) 0.0391(16) Uani 1 1 d . . .
H11A H 0.2647 0.0618 -0.2474 0.059 Uiso 1 1 calc R . .
H11B H 0.3799 -0.0025 -0.2525 0.059 Uiso 1 1 calc R . .
H11C H 0.4002 0.1095 -0.2488 0.059 Uiso 1 1 calc R . .
C12 C 0.4778(5) 0.2845(4) 0.1079(3) 0.0236(12) Uani 1 1 d . . .
C13 C 0.3901(6) 0.2978(4) 0.1487(3) 0.0276(13) Uani 1 1 d . . .
H13 H 0.3062 0.3098 0.1277 0.033 Uiso 1 1 calc R . .
C14 C 0.4232(6) 0.2938(4) 0.2204(3) 0.0274(13) Uani 1 1 d . . .
H14 H 0.3618 0.3027 0.2478 0.033 Uiso 1 1 calc R . .
C15 C 0.5453(5) 0.2770(4) 0.2515(3) 0.0225(12) Uani 1 1 d . . .
C16 C 0.6348(6) 0.2657(4) 0.2116(3) 0.0273(13) Uani 1 1 d . . .
H16 H 0.7198 0.2564 0.2333 0.033 Uiso 1 1 calc R . .
C17 C 0.6005(6) 0.2682(4) 0.1400(3) 0.0281(13) Uani 1 1 d . . .
H17 H 0.6617 0.2585 0.1125 0.034 Uiso 1 1 calc R . .
C18 C 0.8672(7) 0.4511(4) 0.5803(3) 0.0392(16) Uani 1 1 d . . .
H18A H 0.8075 0.4809 0.6081 0.059 Uiso 1 1 calc R . .
H18B H 0.9462 0.4986 0.5964 0.059 Uiso 1 1 calc R . .
H18C H 0.8887 0.3911 0.5901 0.059 Uiso 1 1 calc R . .
C19 C 0.8053(6) 0.4248(4) 0.4990(3) 0.0266(13) Uani 1 1 d . . .
C20 C 0.8268(6) 0.4769(4) 0.4535(3) 0.0288(13) Uani 1 1 d . . .
H20 H 0.8855 0.5361 0.4688 0.035 Uiso 1 1 calc R . .
C21 C 0.7464(5) 0.4252(4) 0.3830(3) 0.0243(12) Uani 1 1 d . . .
H21 H 0.7390 0.4423 0.3401 0.029 Uiso 1 1 calc R . .
C22 C 0.6764(5) 0.3421(4) 0.3855(3) 0.0219(12) Uani 1 1 d . . .
C23 C 0.5785(5) 0.2705(3) 0.3278(3) 0.0217(12) Uani 1 1 d . . .
C24 C 0.5058(6) 0.1930(4) 0.3351(3) 0.0235(12) Uani 1 1 d . . .
C25 C 0.4144(6) 0.1145(4) 0.2778(3) 0.0336(14) Uani 1 1 d . . .
H25 H 0.3888 0.1039 0.2259 0.040 Uiso 1 1 calc R . .
C26 C 0.3700(6) 0.0569(4) 0.3111(4) 0.0381(16) Uani 1 1 d . . .
H26 H 0.3064 -0.0008 0.2869 0.046 Uiso 1 1 calc R . .
C27 C 0.4355(6) 0.0986(4) 0.3874(4) 0.0375(16) Uani 1 1 d . . .
C28 C 0.4167(8) 0.0675(6) 0.4498(4) 0.069(3) Uani 1 1 d . . .
H28A H 0.4875 0.1025 0.4956 0.104 Uiso 1 1 calc R . .
H28B H 0.4161 -0.0042 0.4358 0.104 Uiso 1 1 calc R . .
H28C H 0.3343 0.0840 0.4587 0.104 Uiso 1 1 calc R . .
C29 C 1.0996(7) 0.4293(4) 1.2310(3) 0.0427(17) Uani 1 1 d . . .
H29A H 1.0243 0.4173 1.2473 0.064 Uiso 1 1 calc R . .
H29B H 1.1349 0.5001 1.2538 0.064 Uiso 1 1 calc R . .
H29C H 1.1655 0.3909 1.2464 0.064 Uiso 1 1 calc R . .
C30 C 1.0604(6) 0.3988(4) 1.1487(3) 0.0312(14) Uani 1 1 d . . .
C31 C 1.0717(7) 0.4565(4) 1.1059(3) 0.0366(15) Uani 1 1 d . . .
H31 H 1.1108 0.5239 1.1249 0.044 Uiso 1 1 calc R . .
C32 C 1.0167(6) 0.3991(4) 1.0322(3) 0.0339(15) Uani 1 1 d . . .
H32 H 1.0087 0.4198 0.9909 0.041 Uiso 1 1 calc R . .
C33 C 0.9739(6) 0.3035(4) 1.0285(3) 0.0265(13) Uani 1 1 d . . .
C34 C 0.9065(6) 0.2185(4) 0.9677(3) 0.0254(13) Uani 1 1 d . . .
C35 C 0.8713(6) 0.1315(4) 0.9784(3) 0.0267(13) Uani 1 1 d . . .
C36 C 0.8097(6) 0.0363(4) 0.9267(3) 0.0346(14) Uani 1 1 d . . .
H36 H 0.7786 0.0173 0.8738 0.041 Uiso 1 1 calc R . .
C37 C 0.8033(6) -0.0233(4) 0.9668(4) 0.0400(16) Uani 1 1 d . . .
H37 H 0.7672 -0.0915 0.9466 0.048 Uiso 1 1 calc R . .
C38 C 0.8591(6) 0.0336(4) 1.0424(3) 0.0337(15) Uani 1 1 d . . .
C39 C 0.8776(7) 0.0024(5) 1.1086(4) 0.0474(18) Uani 1 1 d . . .
H39A H 0.9693 0.0171 1.1369 0.071 Uiso 1 1 calc R . .
H39B H 0.8479 -0.0690 1.0913 0.071 Uiso 1 1 calc R . .
H39C H 0.8276 0.0387 1.1409 0.071 Uiso 1 1 calc R . .
C40 C 0.8668(6) 0.2237(4) 0.8915(3) 0.0254(12) Uani 1 1 d . . .
C41 C 0.7355(6) 0.2066(4) 0.8521(3) 0.0288(13) Uani 1 1 d . . .
H41 H 0.6722 0.1894 0.8730 0.035 Uiso 1 1 calc R . .
C42 C 0.6987(6) 0.2150(4) 0.7830(3) 0.0292(13) Uani 1 1 d . . .
H42 H 0.6095 0.2047 0.7568 0.035 Uiso 1 1 calc R . .
C43 C 0.7907(6) 0.2385(3) 0.7506(3) 0.0220(12) Uani 1 1 d . . .
C44 C 0.9191(6) 0.2544(4) 0.7897(3) 0.0270(13) Uani 1 1 d . . .
H44 H 0.9823 0.2705 0.7683 0.032 Uiso 1 1 calc R . .
C45 C 0.9587(6) 0.2473(4) 0.8603(3) 0.0268(13) Uani 1 1 d . . .
H45 H 1.0479 0.2586 0.8868 0.032 Uiso 1 1 calc R . .
C46 C 0.4657(8) 0.4243(5) 0.5472(4) 0.059(2) Uani 1 1 d . . .
H46A H 0.4941 0.3929 0.5027 0.088 Uiso 1 1 calc R . .
H46B H 0.4829 0.4965 0.5623 0.088 Uiso 1 1 calc R . .
H46C H 0.3729 0.4030 0.5354 0.088 Uiso 1 1 calc R . .
C47 C 0.5377(6) 0.3945(4) 0.6097(4) 0.0366(15) Uani 1 1 d . . .
C48 C 0.5413(7) 0.4324(4) 0.6848(3) 0.0398(16) Uani 1 1 d . . .
H48 H 0.4980 0.4843 0.7074 0.048 Uiso 1 1 calc R . .
C49 C 0.6180(6) 0.3814(4) 0.7193(3) 0.0348(15) Uani 1 1 d . . .
H49 H 0.6387 0.3907 0.7709 0.042 Uiso 1 1 calc R . .
C50 C 0.6623(5) 0.3115(3) 0.6644(3) 0.0231(12) Uani 1 1 d . . .
C51 C 0.7477(5) 0.2448(3) 0.6748(3) 0.0204(12) Uani 1 1 d . . .
C52 C 0.7925(5) 0.1807(4) 0.6181(3) 0.0221(12) Uani 1 1 d . . .
C53 C 0.8713(6) 0.1067(4) 0.6233(3) 0.0270(13) Uani 1 1 d . . .
H53 H 0.9091 0.0936 0.6673 0.032 Uiso 1 1 calc R . .
C54 C 0.8829(6) 0.0581(4) 0.5537(3) 0.0281(13) Uani 1 1 d . . .
H54 H 0.9294 0.0044 0.5400 0.034 Uiso 1 1 calc R . .
C55 C 0.8130(6) 0.1022(4) 0.5064(3) 0.0253(12) Uani 1 1 d . . .
C56 C 0.7947(7) 0.0755(4) 0.4251(3) 0.0372(15) Uani 1 1 d . . .
H56A H 0.7065 0.0411 0.3972 0.056 Uiso 1 1 calc R . .
H56B H 0.8565 0.0318 0.4099 0.056 Uiso 1 1 calc R . .
H56C H 0.8089 0.1358 0.4145 0.056 Uiso 1 1 calc R . .
C57 C 1.0698(7) 0.2133(4) 0.3216(4) 0.0431(17) Uani 1 1 d . . .
H57 H 1.0542 0.2079 0.2683 0.052 Uiso 1 1 calc R . .
C58 C 1.1575(10) 0.2475(6) 0.6182(5) 0.082(3) Uani 1 1 d . . .
H58 H 1.0950 0.1997 0.6241 0.098 Uiso 1 1 calc R . .
B1 B 0.3474(7) 0.2774(5) -0.1284(4) 0.0275(15) Uani 1 1 d . . .
B2 B 0.9744(7) 0.2157(5) 1.1235(3) 0.0249(14) Uani 1 1 d . . .
N1 N 0.3489(5) 0.3649(3) -0.0555(2) 0.0252(11) Uani 1 1 d . . .
N2 N 0.3978(5) 0.1925(3) -0.1024(2) 0.0238(10) Uani 1 1 d . . .
N3 N 0.7155(4) 0.3447(3) 0.4593(2) 0.0227(10) Uani 1 1 d . . .
N4 N 0.5183(5) 0.1805(3) 0.4031(2) 0.0258(11) Uani 1 1 d . . .
N5 N 1.0024(5) 0.3053(3) 1.1014(2) 0.0253(11) Uani 1 1 d . . .
N6 N 0.9019(5) 0.1279(3) 1.0504(3) 0.0279(11) Uani 1 1 d . . .
N7 N 0.6112(5) 0.3216(3) 0.5962(2) 0.0260(11) Uani 1 1 d . . .
N8 N 0.7596(4) 0.1760(3) 0.5439(2) 0.0224(10) Uani 1 1 d . . .
F1 F 0.2256(3) 0.2466(2) -0.17666(17) 0.0364(8) Uani 1 1 d . . .
F2 F 0.4322(3) 0.3079(2) -0.16174(17) 0.0357(8) Uani 1 1 d . . .
F3 F 0.8991(3) 0.2368(2) 1.17156(17) 0.0348(8) Uani 1 1 d . . .
F4 F 1.0897(3) 0.1914(2) 1.15866(17) 0.0316(8) Uani 1 1 d . . .
Ni1 Ni 0.64574(8) 0.25468(5) 0.50040(4) 0.0272(2) Uani 1 1 d . . .
Cl1 Cl 0.95466(18) 0.27819(13) 0.35658(10) 0.0498(5) Uani 1 1 d . . .
Cl2 Cl 1.0527(2) 0.09234(13) 0.32293(12) 0.0642(6) Uani 1 1 d . . .
Cl3 Cl 1.22479(19) 0.27761(13) 0.37219(11) 0.0564(5) Uani 1 1 d . . .
Cl4 Cl 1.1045(3) 0.24787(17) 0.52638(12) 0.0912(9) Uani 1 1 d . . .
Cl5 Cl 1.3134(3) 0.2056(2) 0.62976(17) 0.1111(10) Uani 1 1 d . . .
Cl6 Cl 1.1660(3) 0.36260(18) 0.68240(13) 0.1023(10) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(5) . . ?
N1 C2 C1 121.6(5) . . ?
C3 C2 C1 127.8(5) . . ?
C4 C3 C2 106.9(5) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 C5 107.9(5) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
N1 C5 C6 121.3(4) . . ?
N1 C5 C4 107.6(4) . . ?
C6 C5 C4 131.0(5) . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 C12 119.9(4) . . ?
C7 C6 C12 119.5(4) . . ?
N2 C7 C6 121.3(4) . . ?
N2 C7 C8 107.4(4) . . ?
C6 C7 C8 131.2(5) . . ?
C9 C8 C7 107.6(5) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C8 C9 C10 107.8(5) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
N2 C10 C9 108.3(5) . . ?
N2 C10 C11 123.7(5) . . ?
C9 C10 C11 128.0(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.5(5) . . ?
C13 C12 C6 120.3(5) . . ?
C17 C12 C6 121.1(5) . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 C23 119.5(5) . . ?
C16 C15 C23 121.0(5) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C17 C16 121.0(5) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 110.9(5) . . ?
N3 C19 C18 121.4(5) . . ?
C20 C19 C18 127.6(5) . . ?
C21 C20 C19 106.4(5) . . ?
C21 C20 H20 126.8 . . ?
C19 C20 H20 126.8 . . ?
C20 C21 C22 107.9(5) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
C23 C22 N3 123.5(5) . . ?
C23 C22 C21 128.5(5) . . ?
N3 C22 C21 107.9(5) . . ?
C22 C23 C24 125.7(5) . . ?
C22 C23 C15 118.1(5) . . ?
C24 C23 C15 116.2(5) . . ?
N4 C24 C23 123.5(5) . . ?
N4 C24 C25 108.7(5) . . ?
C23 C24 C25 127.8(5) . . ?
C26 C25 C24 107.0(5) . . ?
C26 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C25 C26 C27 107.1(5) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
N4 C27 C26 111.2(5) . . ?
N4 C27 C28 120.1(6) . . ?
C26 C27 C28 128.6(6) . . ?
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 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 108.6(5) . . ?
N5 C30 C29 123.2(5) . . ?
C31 C30 C29 128.2(5) . . ?
C32 C31 C30 108.1(5) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
C31 C32 C33 107.6(5) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
N5 C33 C34 121.1(5) . . ?
N5 C33 C32 107.6(5) . . ?
C34 C33 C32 131.2(5) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 C40 118.8(5) . . ?
C35 C34 C40 120.3(5) . . ?
C34 C35 N6 120.6(5) . . ?
C34 C35 C36 131.3(5) . . ?
N6 C35 C36 108.0(5) . . ?
C37 C36 C35 107.4(5) . . ?
C37 C36 H36 126.3 . . ?
C35 C36 H36 126.3 . . ?
C36 C37 C38 108.0(5) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 H37 126.0 . . ?
N6 C38 C37 109.8(5) . . ?
N6 C38 C39 121.5(5) . . ?
C37 C38 C39 128.7(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.9(5) . . ?
C45 C40 C34 120.4(5) . . ?
C41 C40 C34 119.7(5) . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 C51 121.6(5) . . ?
C42 C43 C51 119.8(5) . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 119.4(5) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 111.5(5) . . ?
N7 C47 C46 120.1(6) . . ?
C48 C47 C46 128.5(6) . . ?
C49 C48 C47 106.8(5) . . ?
C49 C48 H48 126.6 . . ?
C47 C48 H48 126.6 . . ?
C48 C49 C50 107.6(5) . . ?
C48 C49 H49 126.2 . . ?
C50 C49 H49 126.2 . . ?
N7 C50 C51 123.5(4) . . ?
N7 C50 C49 108.6(4) . . ?
C51 C50 C49 127.9(5) . . ?
C50 C51 C52 124.7(4) . . ?
C50 C51 C43 117.7(4) . . ?
C52 C51 C43 117.5(4) . . ?
N8 C52 C51 124.6(4) . . ?
N8 C52 C53 107.6(4) . . ?
C51 C52 C53 127.7(5) . . ?
C54 C53 C52 107.5(5) . . ?
C54 C53 H53 126.3 . . ?
C52 C53 H53 126.3 . . ?
C53 C54 C55 106.9(5) . . ?
C53 C54 H54 126.6 . . ?
C55 C54 H54 126.6 . . ?
N8 C55 C54 111.1(5) . . ?
N8 C55 C56 121.1(5) . . ?
C54 C55 C56 127.9(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl3 C57 Cl1 110.4(4) . . ?
Cl3 C57 Cl2 111.6(3) . . ?
Cl1 C57 Cl2 110.1(4) . . ?
Cl3 C57 H57 108.2 . . ?
Cl1 C57 H57 108.2 . . ?
Cl2 C57 H57 108.2 . . ?
Cl6 C58 Cl4 110.6(5) . . ?
Cl6 C58 Cl5 111.6(5) . . ?
Cl4 C58 Cl5 107.5(6) . . ?
Cl6 C58 H58 109.0 . . ?
Cl4 C58 H58 109.0 . . ?
Cl5 C58 H58 109.0 . . ?
F1 B1 F2 111.0(5) . . ?
F1 B1 N2 110.6(5) . . ?
F2 B1 N2 109.2(5) . . ?
F1 B1 N1 110.9(5) . . ?
F2 B1 N1 109.1(5) . . ?
N2 B1 N1 105.8(4) . . ?
F3 B2 F4 108.8(4) . . ?
F3 B2 N5 110.8(5) . . ?
F4 B2 N5 110.0(5) . . ?
F3 B2 N6 109.8(5) . . ?
F4 B2 N6 110.1(4) . . ?
N5 B2 N6 107.3(4) . . ?
C2 N1 C5 107.0(4) . . ?
C2 N1 B1 127.5(4) . . ?
C5 N1 B1 125.4(4) . . ?
C10 N2 C7 108.9(4) . . ?
C10 N2 B1 125.7(5) . . ?
C7 N2 B1 125.4(4) . . ?
C19 N3 C22 106.9(4) . . ?
C19 N3 Ni1 125.4(4) . . ?
C22 N3 Ni1 127.6(3) . . ?
C27 N4 C24 106.0(5) . . ?
C27 N4 Ni1 125.6(4) . . ?
C24 N4 Ni1 127.9(4) . . ?
C30 N5 C33 108.0(4) . . ?
C30 N5 B2 126.8(5) . . ?
C33 N5 B2 125.2(4) . . ?
C38 N6 C35 106.8(5) . . ?
C38 N6 B2 128.2(4) . . ?
C35 N6 B2 124.9(4) . . ?
C47 N7 C50 105.6(4) . . ?
C47 N7 Ni1 125.5(4) . . ?
C50 N7 Ni1 128.7(3) . . ?
C55 N8 C52 106.9(4) . . ?
C55 N8 Ni1 125.8(3) . . ?
C52 N8 Ni1 127.1(3) . . ?
N8 Ni1 N7 91.24(17) . . ?
N8 Ni1 N3 119.58(19) . . ?
N7 Ni1 N3 114.40(17) . . ?
N8 Ni1 N4 115.73(17) . . ?
N7 Ni1 N4 127.2(2) . . ?
N3 Ni1 N4 91.47(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.511(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.361(6) . ?
C2 C3 1.378(8) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.385(6) . ?
C5 C6 1.392(7) . ?
C6 C7 1.390(7) . ?
C6 C12 1.483(7) . ?
C7 N2 1.386(6) . ?
C7 C8 1.416(7) . ?
C8 C9 1.386(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(8) . ?
C9 H9 0.9500 . ?
C10 N2 1.372(7) . ?
C10 C11 1.480(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.379(8) . ?
C12 C17 1.390(8) . ?
C13 C14 1.396(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(8) . ?
C15 C23 1.498(7) . ?
C16 C17 1.385(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.483(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N3 1.336(7) . ?
C19 C20 1.410(7) . ?
C20 C21 1.369(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(8) . ?
C22 N3 1.404(6) . ?
C23 C24 1.409(8) . ?
C24 N4 1.394(6) . ?
C24 C25 1.414(8) . ?
C25 C26 1.363(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(9) . ?
C26 H26 0.9500 . ?
C27 N4 1.344(7) . ?
C27 C28 1.507(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.474(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N5 1.364(7) . ?
C30 C31 1.399(8) . ?
C31 C32 1.365(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(7) . ?
C32 H32 0.9500 . ?
C33 N5 1.388(6) . ?
C33 C34 1.399(8) . ?
C34 C35 1.398(7) . ?
C34 C40 1.490(7) . ?
C35 N6 1.401(7) . ?
C35 C36 1.413(8) . ?
C36 C37 1.368(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(9) . ?
C37 H37 0.9500 . ?
C38 N6 1.363(7) . ?
C38 C39 1.498(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.384(8) . ?
C40 C41 1.400(8) . ?
C41 C42 1.374(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(8) . ?
C43 C51 1.492(7) . ?
C44 C45 1.397(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.495(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N7 1.353(7) . ?
C47 C48 1.391(8) . ?
C48 C49 1.350(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.420(7) . ?
C49 H49 0.9500 . ?
C50 N7 1.384(6) . ?
C50 C51 1.402(7) . ?
C51 C52 1.409(7) . ?
C52 N8 1.398(6) . ?
C52 C53 1.421(7) . ?
C53 C54 1.363(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(7) . ?
C54 H54 0.9500 . ?
C55 N8 1.335(7) . ?
C55 C56 1.480(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl3 1.743(7) . ?
C57 Cl1 1.747(7) . ?
C57 Cl2 1.764(6) . ?
C57 H57 1.0000 . ?
C58 Cl6 1.704(9) . ?
C58 Cl4 1.764(8) . ?
C58 Cl5 1.811(11) . ?
C58 H58 1.0000 . ?
B1 F1 1.364(8) . ?
B1 F2 1.393(7) . ?
B1 N2 1.561(7) . ?
B1 N1 1.563(8) . ?
B2 F3 1.377(7) . ?
B2 F4 1.393(7) . ?
B2 N5 1.544(7) . ?
B2 N6 1.549(8) . ?
N3 Ni1 1.967(4) . ?
N4 Ni1 1.965(5) . ?
N7 Ni1 1.961(4) . ?
N8 Ni1 1.959(4) . ?
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 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C3 C4 C5 C6 178.0(6) . . . . ?
N1 C5 C6 C7 0.3(9) . . . . ?
C4 C5 C6 C7 -175.9(6) . . . . ?
N1 C5 C6 C12 -176.0(5) . . . . ?
C4 C5 C6 C12 7.8(10) . . . . ?
C5 C6 C7 N2 -2.2(9) . . . . ?
C12 C6 C7 N2 174.1(5) . . . . ?
C5 C6 C7 C8 -178.4(6) . . . . ?
C12 C6 C7 C8 -2.1(10) . . . . ?
N2 C7 C8 C9 -0.3(7) . . . . ?
C6 C7 C8 C9 176.3(6) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 N2 1.5(7) . . . . ?
C8 C9 C10 C11 -177.1(6) . . . . ?
C5 C6 C12 C13 57.6(7) . . . . ?
C7 C6 C12 C13 -118.7(6) . . . . ?
C5 C6 C12 C17 -124.8(6) . . . . ?
C7 C6 C12 C17 58.9(7) . . . . ?
C17 C12 C13 C14 -0.7(8) . . . . ?
C6 C12 C13 C14 177.0(5) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C13 C14 C15 C23 -178.5(5) . . . . ?
C14 C15 C16 C17 -2.1(8) . . . . ?
C23 C15 C16 C17 177.5(5) . . . . ?
C13 C12 C17 C16 -0.4(8) . . . . ?
C6 C12 C17 C16 -178.0(5) . . . . ?
C15 C16 C17 C12 1.8(8) . . . . ?
N3 C19 C20 C21 -0.3(7) . . . . ?
C18 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 176.7(5) . . . . ?
C20 C21 C22 N3 0.4(6) . . . . ?
N3 C22 C23 C24 0.6(9) . . . . ?
C21 C22 C23 C24 -175.2(5) . . . . ?
N3 C22 C23 C15 179.3(5) . . . . ?
C21 C22 C23 C15 3.5(8) . . . . ?
C14 C15 C23 C22 -116.7(6) . . . . ?
C16 C15 C23 C22 63.7(7) . . . . ?
C14 C15 C23 C24 62.1(6) . . . . ?
C16 C15 C23 C24 -117.5(6) . . . . ?
C22 C23 C24 N4 3.2(9) . . . . ?
C15 C23 C24 N4 -175.5(5) . . . . ?
C22 C23 C24 C25 -174.1(5) . . . . ?
C15 C23 C24 C25 7.1(8) . . . . ?
N4 C24 C25 C26 1.5(6) . . . . ?
C23 C24 C25 C26 179.2(5) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 N4 0.5(7) . . . . ?
C25 C26 C27 C28 175.8(7) . . . . ?
N5 C30 C31 C32 2.0(8) . . . . ?
C29 C30 C31 C32 -176.8(7) . . . . ?
C30 C31 C32 C33 -1.8(8) . . . . ?
C31 C32 C33 N5 0.9(7) . . . . ?
C31 C32 C33 C34 176.7(7) . . . . ?
N5 C33 C34 C35 -3.1(9) . . . . ?
C32 C33 C34 C35 -178.4(6) . . . . ?
N5 C33 C34 C40 173.9(5) . . . . ?
C32 C33 C34 C40 -1.4(10) . . . . ?
C33 C34 C35 N6 0.6(9) . . . . ?
C40 C34 C35 N6 -176.3(5) . . . . ?
C33 C34 C35 C36 -176.5(6) . . . . ?
C40 C34 C35 C36 6.6(10) . . . . ?
C34 C35 C36 C37 177.4(6) . . . . ?
N6 C35 C36 C37 0.0(7) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C36 C37 C38 N6 -0.7(8) . . . . ?
C36 C37 C38 C39 -178.9(7) . . . . ?
C33 C34 C40 C45 60.3(7) . . . . ?
C35 C34 C40 C45 -122.7(6) . . . . ?
C33 C34 C40 C41 -118.2(6) . . . . ?
C35 C34 C40 C41 58.7(7) . . . . ?
C45 C40 C41 C42 -1.0(8) . . . . ?
C34 C40 C41 C42 177.6(5) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C41 C42 C43 C51 178.6(5) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C51 C43 C44 C45 -179.3(4) . . . . ?
C41 C40 C45 C44 0.3(8) . . . . ?
C34 C40 C45 C44 -178.2(5) . . . . ?
C43 C44 C45 C40 0.1(8) . . . . ?
N7 C47 C48 C49 -0.6(8) . . . . ?
C46 C47 C48 C49 179.4(7) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C48 C49 C50 N7 0.2(7) . . . . ?
C48 C49 C50 C51 177.6(6) . . . . ?
N7 C50 C51 C52 0.4(9) . . . . ?
C49 C50 C51 C52 -176.7(6) . . . . ?
N7 C50 C51 C43 -177.3(5) . . . . ?
C49 C50 C51 C43 5.7(9) . . . . ?
C44 C43 C51 C50 -123.3(6) . . . . ?
C42 C43 C51 C50 57.3(6) . . . . ?
C44 C43 C51 C52 58.8(7) . . . . ?
C42 C43 C51 C52 -120.5(6) . . . . ?
C50 C51 C52 N8 1.1(9) . . . . ?
C43 C51 C52 N8 178.8(5) . . . . ?
C50 C51 C52 C53 -175.1(6) . . . . ?
C43 C51 C52 C53 2.6(8) . . . . ?
N8 C52 C53 C54 -1.1(6) . . . . ?
C51 C52 C53 C54 175.7(5) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C53 C54 C55 N8 0.3(7) . . . . ?
C53 C54 C55 C56 -179.3(6) . . . . ?
C3 C2 N1 C5 0.9(7) . . . . ?
C1 C2 N1 C5 -180.0(6) . . . . ?
C3 C2 N1 B1 -176.4(5) . . . . ?
C1 C2 N1 B1 2.7(9) . . . . ?
C6 C5 N1 C2 -178.3(5) . . . . ?
C4 C5 N1 C2 -1.4(6) . . . . ?
C6 C5 N1 B1 -1.0(8) . . . . ?
C4 C5 N1 B1 176.0(5) . . . . ?
F1 B1 N1 C2 -60.3(7) . . . . ?
F2 B1 N1 C2 62.3(7) . . . . ?
N2 B1 N1 C2 179.7(5) . . . . ?
F1 B1 N1 C5 122.9(5) . . . . ?
F2 B1 N1 C5 -114.6(6) . . . . ?
N2 B1 N1 C5 2.9(7) . . . . ?
C9 C10 N2 C7 -1.7(7) . . . . ?
C11 C10 N2 C7 177.0(6) . . . . ?
C9 C10 N2 B1 177.6(5) . . . . ?
C11 C10 N2 B1 -3.6(9) . . . . ?
C6 C7 N2 C10 -175.7(5) . . . . ?
C8 C7 N2 C10 1.3(7) . . . . ?
C6 C7 N2 B1 4.9(9) . . . . ?
C8 C7 N2 B1 -178.1(5) . . . . ?
F1 B1 N2 C10 55.7(7) . . . . ?
F2 B1 N2 C10 -66.8(7) . . . . ?
N1 B1 N2 C10 175.9(5) . . . . ?
F1 B1 N2 C7 -125.0(6) . . . . ?
F2 B1 N2 C7 112.5(6) . . . . ?
N1 B1 N2 C7 -4.8(7) . . . . ?
C20 C19 N3 C22 0.5(6) . . . . ?
C18 C19 N3 C22 179.3(5) . . . . ?
C20 C19 N3 Ni1 -175.7(4) . . . . ?
C18 C19 N3 Ni1 3.0(8) . . . . ?
C23 C22 N3 C19 -177.1(5) . . . . ?
C21 C22 N3 C19 -0.6(6) . . . . ?
C23 C22 N3 Ni1 -1.0(7) . . . . ?
C21 C22 N3 Ni1 175.6(4) . . . . ?
C26 C27 N4 C24 0.5(7) . . . . ?
C28 C27 N4 C24 -175.3(6) . . . . ?
C26 C27 N4 Ni1 -172.2(4) . . . . ?
C28 C27 N4 Ni1 12.0(9) . . . . ?
C23 C24 N4 C27 -179.0(5) . . . . ?
C25 C24 N4 C27 -1.2(6) . . . . ?
C23 C24 N4 Ni1 -6.5(8) . . . . ?
C25 C24 N4 Ni1 171.3(4) . . . . ?
C31 C30 N5 C33 -1.4(7) . . . . ?
C29 C30 N5 C33 177.5(6) . . . . ?
C31 C30 N5 B2 177.8(5) . . . . ?
C29 C30 N5 B2 -3.3(10) . . . . ?
C34 C33 N5 C30 -176.0(6) . . . . ?
C32 C33 N5 C30 0.3(7) . . . . ?
C34 C33 N5 B2 4.8(9) . . . . ?
C32 C33 N5 B2 -178.9(5) . . . . ?
F3 B2 N5 C30 57.5(8) . . . . ?
F4 B2 N5 C30 -62.8(7) . . . . ?
N6 B2 N5 C30 177.4(5) . . . . ?
F3 B2 N5 C33 -123.5(6) . . . . ?
F4 B2 N5 C33 116.2(6) . . . . ?
N6 B2 N5 C33 -3.6(8) . . . . ?
C37 C38 N6 C35 0.7(7) . . . . ?
C39 C38 N6 C35 179.1(6) . . . . ?
C37 C38 N6 B2 -177.6(6) . . . . ?
C39 C38 N6 B2 0.7(10) . . . . ?
C34 C35 N6 C38 -178.2(6) . . . . ?
C36 C35 N6 C38 -0.5(7) . . . . ?
C34 C35 N6 B2 0.2(9) . . . . ?
C36 C35 N6 B2 178.0(5) . . . . ?
F3 B2 N6 C38 -60.3(7) . . . . ?
F4 B2 N6 C38 59.4(8) . . . . ?
N5 B2 N6 C38 179.1(5) . . . . ?
F3 B2 N6 C35 121.6(5) . . . . ?
F4 B2 N6 C35 -118.6(5) . . . . ?
N5 B2 N6 C35 1.1(7) . . . . ?
C48 C47 N7 C50 0.7(7) . . . . ?
C46 C47 N7 C50 -179.2(6) . . . . ?
C48 C47 N7 Ni1 -174.8(4) . . . . ?
C46 C47 N7 Ni1 5.3(9) . . . . ?
C51 C50 N7 C47 -178.1(5) . . . . ?
C49 C50 N7 C47 -0.6(6) . . . . ?
C51 C50 N7 Ni1 -2.8(8) . . . . ?
C49 C50 N7 Ni1 174.7(4) . . . . ?
C54 C55 N8 C52 -1.0(6) . . . . ?
C56 C55 N8 C52 178.7(5) . . . . ?
C54 C55 N8 Ni1 -176.5(4) . . . . ?
C56 C55 N8 Ni1 3.1(8) . . . . ?
C51 C52 N8 C55 -175.6(5) . . . . ?
C53 C52 N8 C55 1.3(6) . . . . ?
C51 C52 N8 Ni1 -0.2(8) . . . . ?
C53 C52 N8 Ni1 176.7(4) . . . . ?
C55 N8 Ni1 N7 173.2(5) . . . . ?
C52 N8 Ni1 N7 -1.4(4) . . . . ?
C55 N8 Ni1 N3 -67.6(5) . . . . ?
C52 N8 Ni1 N3 117.7(4) . . . . ?
C55 N8 Ni1 N4 40.2(5) . . . . ?
C52 N8 Ni1 N4 -134.4(4) . . . . ?
C47 N7 Ni1 N8 177.3(5) . . . . ?
C50 N7 Ni1 N8 2.9(5) . . . . ?
C47 N7 Ni1 N3 53.8(5) . . . . ?
C50 N7 Ni1 N3 -120.6(4) . . . . ?
C47 N7 Ni1 N4 -58.5(5) . . . . ?
C50 N7 Ni1 N4 127.1(4) . . . . ?
C19 N3 Ni1 N8 -64.9(5) . . . . ?
C22 N3 Ni1 N8 119.6(4) . . . . ?
C19 N3 Ni1 N7 41.7(5) . . . . ?
C22 N3 Ni1 N7 -133.8(4) . . . . ?
C19 N3 Ni1 N4 174.2(4) . . . . ?
C22 N3 Ni1 N4 -1.3(4) . . . . ?
C27 N4 Ni1 N8 51.9(6) . . . . ?
C24 N4 Ni1 N8 -119.2(4) . . . . ?
C27 N4 Ni1 N7 -61.4(5) . . . . ?
C24 N4 Ni1 N7 127.5(4) . . . . ?
C27 N4 Ni1 N3 176.0(5) . . . . ?
C24 N4 Ni1 N3 4.9(4) . . . . ?
