#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:36:29 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715902.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_7715902
loop_
_publ_author_name
'Cabrera-Lobera, Natalia'
'Del Horno, Estefanía'
'Quirós, M Teresa'
'Buñuel, Elena'
'Gimeno, Magali'
'Brennessel, William W.'
'Neidig, Michael L.'
'Priego, José Luis'
'Cárdenas, Diego J'
_publ_section_title
;
 Ni(2,2':6',2''-terpyridine)₂: a high-spin octahedral formal
 Ni(0) complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8550
_journal_page_last               8554
_journal_paper_doi               10.1039/d3dt04247b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H22 N6 Ni'
_chemical_formula_sum            'C30 H22 N6 Ni'
_chemical_formula_weight         525.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   56.2329(5)
_cell_length_b                   39.4759(4)
_cell_length_c                   8.49770(10)
_cell_measurement_reflns_used    23899
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.1270
_cell_measurement_theta_min      3.1640
_cell_volume                     18863.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  12.00   0.50    7.09    --  -49.62  19.00 -60.00  104
  2  ω    -36.00 -11.00   0.50   28.37    --  -84.25  19.00 -30.00   50
  3  ω    -52.00  21.00   0.50    7.09    --  -49.62  19.00-120.00  146
  4  ω     55.00  80.00   0.50    7.09    --   49.62-126.00  10.00   50
  5  ω     32.00  57.00   0.50   28.37    --  105.75 -19.00 -30.00   50
  6  ω     54.00 109.00   0.50   28.37    --  105.75 -99.00-150.00  110
  7  ω     55.00  80.00   0.50   28.37    --  105.75 -38.00-150.00   50
  8  ω     36.00  74.00   0.50   28.37    --  105.75 -38.00-180.00   76
  9  ω     42.00 125.00   0.50   28.37    --  105.75-144.00-157.00  166
 10  ω     34.00  70.00   0.50   28.37    --  105.75 -19.00 120.00   72
 11  ω    111.00 136.00   0.50   28.37    --  105.75 126.00  87.00   50
 12  ω    -99.00 -57.00   0.50   28.37    --  -84.25-144.00-157.00   84
 13  ω   -113.00 -88.00   0.50    7.09    --  -49.62-144.00-157.00   50
 14  ω   -156.00-123.00   0.50   28.37    --  -84.25-126.00  10.00   66
 15  ω   -114.00 -81.00   0.50    7.09    --  -49.87-125.00-120.00   66
 16  ω    -34.00  -8.00   0.50    7.09    --  -49.87  19.00  90.00   52
 17  ω     37.00  69.00   0.50   28.37    --  105.75 -19.00-180.00   64
 18  ω     87.00 113.00   0.50   28.37    --  105.75-125.00 -30.00   52
 19  ω     36.00  75.00   0.50   28.37    --  105.75-125.00 -30.00   78
 20  ω     35.00  61.00   0.50   28.37    --  105.75 -19.00  90.00   52
 21  ω     79.00 116.00   0.50   28.37    --  105.75 -57.00   0.00   74
 22  ω     38.00  64.00   0.50   28.37    --  105.75 -99.00   0.00   52
 23  ω     79.00 105.00   0.50   28.37    --  105.75 -99.00   0.00   52
 24  ω     41.00  67.00   0.50   28.37    --  105.75 -19.00-120.00   52
 25  ω     35.00  65.00   0.50   28.37    --  105.75 -57.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179556000
_diffrn_orient_matrix_UB_12      0.0294546000
_diffrn_orient_matrix_UB_13      -0.0036101000
_diffrn_orient_matrix_UB_21      0.0206312000
_diffrn_orient_matrix_UB_22      -0.0255780000
_diffrn_orient_matrix_UB_23      -0.0107861000
_diffrn_orient_matrix_UB_31      -0.0015720000
_diffrn_orient_matrix_UB_32      0.0009493000
_diffrn_orient_matrix_UB_33      -0.1809552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31051
_diffrn_reflns_point_group_measured_fraction_full 0.704
_diffrn_reflns_point_group_measured_fraction_max 0.667
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.880
_diffrn_reflns_theta_min         2.735
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+14.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.275
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     0.309
_reflns_number_gt                6557
_reflns_number_total             6724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04247b2.cif
_cod_data_source_block           neinc08
_cod_depositor_comments          'Adding full bibliography for 7715902.cif.'
_cod_database_code               7715902
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.484
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.56(3)
 0.44(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60)
;
_olex2_submission_original_sample_id neinc08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.835
_oxdiff_exptl_absorpt_empirical_full_min 0.427
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.50178(2) 0.35107(2) 0.48747(7) 0.02651(12) Uani 1 1 d . . . . .
N1 N 0.51688(4) 0.36594(5) 0.2714(3) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.50773(4) 0.40011(5) 0.5241(3) 0.0285(5) Uani 1 1 d . . . . .
N3 N 0.48720(4) 0.35934(6) 0.7190(3) 0.0287(5) Uani 1 1 d . . . . .
N4 N 0.46631(4) 0.34763(6) 0.4105(3) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.49784(4) 0.30151(5) 0.4594(3) 0.0280(5) Uani 1 1 d . . . . .
N6 N 0.53557(4) 0.33142(6) 0.5602(3) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.52075(5) 0.34674(7) 0.1441(4) 0.0312(6) Uani 1 1 d . . . . .
H1 H 0.515628 0.323820 0.147286 0.037 Uiso 1 1 calc R U . . .
C2 C 0.53162(5) 0.35798(8) 0.0095(4) 0.0356(6) Uani 1 1 d . . . . .
H2 H 0.534114 0.343262 -0.077413 0.043 Uiso 1 1 calc R U . . .
C3 C 0.53900(5) 0.39220(8) 0.0042(4) 0.0353(6) Uani 1 1 d . . . . .
H3 H 0.546570 0.400988 -0.087049 0.042 Uiso 1 1 calc R U . . .
C4 C 0.53510(5) 0.41246(7) 0.1319(4) 0.0334(6) Uani 1 1 d . . . . .
H4 H 0.539779 0.435573 0.128760 0.040 Uiso 1 1 calc R U . . .
C5 C 0.52421(4) 0.39936(6) 0.2680(4) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.51963(5) 0.41805(6) 0.4100(4) 0.0295(6) Uani 1 1 d . . . . .
C7 C 0.52620(5) 0.45184(7) 0.4391(4) 0.0341(6) Uani 1 1 d . . . . .
H7 H 0.534461 0.464480 0.361213 0.041 Uiso 1 1 calc R U . . .
C8 C 0.52055(5) 0.46648(7) 0.5815(5) 0.0373(7) Uani 1 1 d . . . . .
H8 H 0.524963 0.489296 0.601892 0.045 Uiso 1 1 calc R U . . .
C9 C 0.50834(5) 0.44789(7) 0.6963(4) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.504365 0.457827 0.794682 0.043 Uiso 1 1 calc R U . . .
C10 C 0.50217(5) 0.41454(6) 0.6630(4) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.48917(5) 0.39181(7) 0.7705(4) 0.0294(5) Uani 1 1 d . . . . .
C12 C 0.47875(6) 0.40191(8) 0.9106(4) 0.0380(7) Uani 1 1 d . . . . .
H12 H 0.480316 0.424707 0.944958 0.046 Uiso 1 1 calc R U . . .
C13 C 0.46619(6) 0.37918(9) 0.9999(5) 0.0457(7) Uani 1 1 d . . . . .
H13 H 0.459232 0.385892 1.096899 0.055 Uiso 1 1 calc R U . . .
C14 C 0.46383(6) 0.34612(9) 0.9458(4) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.454957 0.329882 1.003740 0.052 Uiso 1 1 calc R U . . .
C15 C 0.47470(5) 0.33745(7) 0.8057(4) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.473212 0.314803 0.769269 0.041 Uiso 1 1 calc R U . . .
C16 C 0.45024(5) 0.37298(7) 0.4075(4) 0.0328(6) Uani 1 1 d . . . . .
H16 H 0.455565 0.395349 0.428904 0.039 Uiso 1 1 calc R U . . .
C17 C 0.42656(5) 0.36810(8) 0.3749(4) 0.0396(7) Uani 1 1 d . . . . .
H17 H 0.415740 0.386578 0.375636 0.048 Uiso 1 1 calc R U . . .
C18 C 0.41874(5) 0.33517(8) 0.3404(5) 0.0413(7) Uani 1 1 d . . . . .
H18 H 0.402548 0.331114 0.314566 0.050 Uiso 1 1 calc R U . . .
C19 C 0.43470(5) 0.30885(8) 0.3445(4) 0.0365(7) Uani 1 1 d . . . . .
H19 H 0.429647 0.286480 0.320391 0.044 Uiso 1 1 calc R U . . .
C20 C 0.45868(5) 0.31518(7) 0.3846(4) 0.0285(5) Uani 1 1 d . . . . .
C21 C 0.47632(5) 0.28927(7) 0.4084(4) 0.0286(5) Uani 1 1 d . . . . .
C22 C 0.47313(5) 0.25454(7) 0.3884(4) 0.0344(6) Uani 1 1 d . . . . .
H22 H 0.458375 0.245985 0.351133 0.041 Uiso 1 1 calc R U . . .
C23 C 0.49147(6) 0.23269(7) 0.4230(4) 0.0369(7) Uani 1 1 d . . . . .
H23 H 0.489350 0.208976 0.410023 0.044 Uiso 1 1 calc R U . . .
C24 C 0.51334(5) 0.24537(7) 0.4776(4) 0.0351(6) Uani 1 1 d . . . . .
H24 H 0.526030 0.230472 0.503089 0.042 Uiso 1 1 calc R U . . .
C25 C 0.51592(5) 0.27999(6) 0.4932(4) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.53764(5) 0.29723(7) 0.5452(4) 0.0300(6) Uani 1 1 d . . . . .
C27 C 0.55939(5) 0.28084(8) 0.5735(4) 0.0391(7) Uani 1 1 d . . . . .
H27 H 0.560616 0.256952 0.562592 0.047 Uiso 1 1 calc R U . . .
C28 C 0.57892(6) 0.29967(10) 0.6172(5) 0.0472(8) Uani 1 1 d . . . . .
H28 H 0.593679 0.288869 0.638196 0.057 Uiso 1 1 calc R U . . .
C29 C 0.57681(6) 0.33444(9) 0.6303(5) 0.0446(8) Uani 1 1 d . . . . .
H29 H 0.590134 0.347895 0.658941 0.053 Uiso 1 1 calc R U . . .
C30 C 0.55504(5) 0.34927(8) 0.6012(4) 0.0375(7) Uani 1 1 d . . . . .
H30 H 0.553709 0.373180 0.610446 0.045 Uiso 1 1 calc R U . . .
Ni2 Ni 0.35807(2) 0.24213(2) 0.51690(7) 0.02816(12) Uani 1 1 d . . . . .
N7 N 0.35946(4) 0.29317(6) 0.5884(3) 0.0316(5) Uani 1 1 d . . . . .
N8 N 0.39194(4) 0.24704(6) 0.5781(3) 0.0317(5) Uani 1 1 d . . . . .
N9 N 0.37276(4) 0.19364(6) 0.4564(3) 0.0340(5) Uani 1 1 d . . . . .
N10 N 0.34625(4) 0.22035(5) 0.7324(3) 0.0300(5) Uani 1 1 d . . . . .
N11 N 0.32364(4) 0.23551(6) 0.4761(3) 0.0313(5) Uani 1 1 d . . . . .
N12 N 0.35453(4) 0.26011(6) 0.2823(3) 0.0320(5) Uani 1 1 d . . . . .
C31 C 0.34212(6) 0.31638(8) 0.5761(4) 0.0373(6) Uani 1 1 d . . . . .
H31 H 0.326871 0.308987 0.542266 0.045 Uiso 1 1 calc R U . . .
C32 C 0.34506(7) 0.35002(8) 0.6093(5) 0.0471(8) Uani 1 1 d . . . . .
H32 H 0.332286 0.365580 0.598157 0.057 Uiso 1 1 calc R U . . .
C33 C 0.36747(8) 0.36078(9) 0.6600(6) 0.0539(9) Uani 1 1 d . . . . .
H33 H 0.370160 0.383985 0.683766 0.065 Uiso 1 1 calc R U . . .
C34 C 0.38557(6) 0.33771(9) 0.6755(5) 0.0475(8) Uani 1 1 d . . . . .
H34 H 0.400766 0.344803 0.711506 0.057 Uiso 1 1 calc R U . . .
C35 C 0.38152(5) 0.30346(8) 0.6377(4) 0.0349(6) Uani 1 1 d . . . . .
C36 C 0.39935(5) 0.27705(8) 0.6402(4) 0.0348(6) Uani 1 1 d . . . . .
C37 C 0.42255(6) 0.28021(10) 0.7002(4) 0.0444(8) Uani 1 1 d . . . . .
H37 H 0.427975 0.301198 0.741413 0.053 Uiso 1 1 calc R U . . .
C38 C 0.43729(6) 0.25225(11) 0.6982(5) 0.0503(9) Uani 1 1 d . . . . .
H38 H 0.453139 0.254164 0.735903 0.060 Uiso 1 1 calc R U . . .
C39 C 0.42908(6) 0.22103(10) 0.6408(5) 0.0463(8) Uani 1 1 d . . . . .
H39 H 0.438987 0.201539 0.642710 0.056 Uiso 1 1 calc R U . . .
C40 C 0.40617(5) 0.21932(8) 0.5814(4) 0.0347(6) Uani 1 1 d . . . . .
C41 C 0.39487(5) 0.18870(7) 0.5175(4) 0.0358(6) Uani 1 1 d . . . . .
C42 C 0.40533(6) 0.15659(8) 0.5193(5) 0.0476(8) Uani 1 1 d . . . . .
H42 H 0.420466 0.153300 0.566607 0.057 Uiso 1 1 calc R U . . .
C43 C 0.39350(7) 0.12988(9) 0.4521(6) 0.0537(10) Uani 1 1 d . . . . .
H43 H 0.400379 0.107902 0.453131 0.064 Uiso 1 1 calc R U . . .
C44 C 0.37161(7) 0.13498(8) 0.3831(5) 0.0500(9) Uani 1 1 d . . . . .
H44 H 0.363553 0.116999 0.331351 0.060 Uiso 1 1 calc R U . . .
C45 C 0.36159(6) 0.16734(8) 0.3913(4) 0.0402(7) Uani 1 1 d . . . . .
H45 H 0.346159 0.170741 0.348703 0.048 Uiso 1 1 calc R U . . .
C46 C 0.35945(5) 0.21243(7) 0.8573(4) 0.0337(6) Uani 1 1 d . . . . .
H46 H 0.375903 0.217855 0.854711 0.040 Uiso 1 1 calc R U . . .
C47 C 0.35055(6) 0.19677(8) 0.9904(4) 0.0385(6) Uani 1 1 d . . . . .
H47 H 0.360595 0.191113 1.076419 0.046 Uiso 1 1 calc R U . . .
C48 C 0.32616(6) 0.18957(8) 0.9936(4) 0.0411(7) Uani 1 1 d . . . . .
H48 H 0.319274 0.179132 1.083382 0.049 Uiso 1 1 calc R U . . .
C49 C 0.31238(5) 0.19762(7) 0.8672(4) 0.0369(7) Uani 1 1 d . . . . .
H49 H 0.295793 0.193054 0.869631 0.044 Uiso 1 1 calc R U . . .
C50 C 0.32251(5) 0.21260(6) 0.7335(4) 0.0299(6) Uani 1 1 d . . . . .
C51 C 0.30991(5) 0.22073(7) 0.5901(4) 0.0310(6) Uani 1 1 d . . . . .
C52 C 0.28576(5) 0.21476(7) 0.5617(4) 0.0360(7) Uani 1 1 d . . . . .
H52 H 0.276128 0.204253 0.639485 0.043 Uiso 1 1 calc R U . . .
C53 C 0.27602(5) 0.22442(8) 0.4179(5) 0.0397(8) Uani 1 1 d . . . . .
H53 H 0.259689 0.220250 0.396976 0.048 Uiso 1 1 calc R U . . .
C54 C 0.29020(5) 0.24029(7) 0.3037(5) 0.0386(7) Uani 1 1 d . . . . .
H54 H 0.283604 0.247245 0.205930 0.046 Uiso 1 1 calc R U . . .
C55 C 0.31426(5) 0.24562(7) 0.3372(4) 0.0322(6) Uani 1 1 d . . . . .
C56 C 0.33151(5) 0.26137(7) 0.2304(4) 0.0328(6) Uani 1 1 d . . . . .
C57 C 0.32586(6) 0.27728(8) 0.0882(4) 0.0430(7) Uani 1 1 d . . . . .
H57 H 0.309816 0.278542 0.053641 0.052 Uiso 1 1 calc R U . . .
C58 C 0.34391(7) 0.29116(8) -0.0015(5) 0.0512(9) Uani 1 1 d . . . . .
H58 H 0.340321 0.302012 -0.098416 0.061 Uiso 1 1 calc R U . . .
C59 C 0.36726(7) 0.28921(8) 0.0502(4) 0.0464(8) Uani 1 1 d . . . . .
H59 H 0.379908 0.298324 -0.010702 0.056 Uiso 1 1 calc R U . . .
C60 C 0.37157(6) 0.27360(8) 0.1930(4) 0.0376(7) Uani 1 1 d . . . . .
H60 H 0.387524 0.272426 0.229406 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N1 Ni1 N3 155.01(9) . . ?
N1 Ni1 N6 89.70(9) . . ?
N2 Ni1 N1 78.31(10) . . ?
N2 Ni1 N3 76.92(10) . . ?
N2 Ni1 N4 105.73(9) . . ?
N2 Ni1 N6 99.08(9) . . ?
N4 Ni1 N1 97.44(10) . . ?
N4 Ni1 N3 86.15(9) . . ?
N4 Ni1 N6 155.09(9) . . ?
N5 Ni1 N1 102.42(10) . . ?
N5 Ni1 N2 176.07(10) . . ?
N5 Ni1 N3 102.51(10) . . ?
N5 Ni1 N4 78.06(9) . . ?
N5 Ni1 N6 77.10(9) . . ?
N6 Ni1 N3 97.39(10) . . ?
C1 N1 Ni1 127.74(18) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Ni1 113.9(2) . . ?
C6 N2 Ni1 118.2(2) . . ?
C10 N2 Ni1 120.64(19) . . ?
C10 N2 C6 120.9(2) . . ?
C11 N3 Ni1 113.93(19) . . ?
C15 N3 Ni1 127.3(2) . . ?
C15 N3 C11 118.4(3) . . ?
C16 N4 Ni1 126.41(19) . . ?
C16 N4 C20 118.8(2) . . ?
C20 N4 Ni1 114.07(17) . . ?
C21 N5 Ni1 118.92(17) . . ?
C25 N5 Ni1 120.60(17) . . ?
C25 N5 C21 120.5(2) . . ?
C26 N6 Ni1 114.04(18) . . ?
C30 N6 Ni1 127.3(2) . . ?
C30 N6 C26 118.3(3) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.3(3) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.8(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 125.4(2) . . ?
N2 C6 C5 114.5(2) . . ?
N2 C6 C7 119.5(3) . . ?
C7 C6 C5 126.0(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 121.4(3) . . ?
N2 C10 C11 113.6(2) . . ?
C9 C10 C11 125.0(3) . . ?
N3 C11 C10 114.5(3) . . ?
N3 C11 C12 120.9(3) . . ?
C12 C11 C10 124.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N4 C16 H16 118.3 . . ?
N4 C16 C17 123.3(3) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 120.2(2) . . ?
N4 C20 C21 115.2(2) . . ?
C19 C20 C21 124.5(2) . . ?
N5 C21 C20 113.7(2) . . ?
N5 C21 C22 119.9(2) . . ?
C22 C21 C20 126.4(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 120.8 . . ?
N5 C25 C24 121.4(2) . . ?
N5 C25 C26 113.4(2) . . ?
C24 C25 C26 125.2(2) . . ?
N6 C26 C25 114.7(2) . . ?
N6 C26 C27 121.0(3) . . ?
C27 C26 C25 124.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 123.0(3) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N7 Ni2 N9 155.19(10) . . ?
N7 Ni2 N10 98.62(10) . . ?
N7 Ni2 N12 87.41(10) . . ?
N8 Ni2 N7 78.18(10) . . ?
N8 Ni2 N9 77.32(10) . . ?
N8 Ni2 N10 96.55(10) . . ?
N8 Ni2 N11 174.56(12) . . ?
N8 Ni2 N12 107.65(10) . . ?
N10 Ni2 N9 88.06(9) . . ?
N11 Ni2 N7 102.29(9) . . ?
N11 Ni2 N9 102.47(10) . . ?
N11 Ni2 N10 78.02(10) . . ?
N11 Ni2 N12 77.79(11) . . ?
N12 Ni2 N9 96.26(10) . . ?
N12 Ni2 N10 155.79(9) . . ?
C31 N7 Ni2 127.1(2) . . ?
C31 N7 C35 118.6(3) . . ?
C35 N7 Ni2 113.91(19) . . ?
C36 N8 Ni2 118.7(2) . . ?
C40 N8 Ni2 119.5(2) . . ?
C40 N8 C36 120.9(3) . . ?
C41 N9 Ni2 112.8(2) . . ?
C45 N9 Ni2 127.8(2) . . ?
C45 N9 C41 118.5(3) . . ?
C46 N10 Ni2 127.28(19) . . ?
C46 N10 C50 119.0(3) . . ?
C50 N10 Ni2 113.6(2) . . ?
C51 N11 Ni2 118.9(2) . . ?
C55 N11 Ni2 119.6(2) . . ?
C55 N11 C51 121.5(2) . . ?
C56 N12 Ni2 113.8(2) . . ?
C60 N12 Ni2 126.9(2) . . ?
C60 N12 C56 118.8(3) . . ?
N7 C31 H31 118.0 . . ?
N7 C31 C32 123.9(3) . . ?
C32 C31 H31 118.0 . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 117.9(3) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
N7 C35 C34 120.0(3) . . ?
N7 C35 C36 114.7(3) . . ?
C34 C35 C36 125.2(3) . . ?
N8 C36 C35 114.1(3) . . ?
N8 C36 C37 120.1(3) . . ?
C37 C36 C35 125.8(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 H39 120.8 . . ?
N8 C40 C39 121.1(3) . . ?
N8 C40 C41 113.7(2) . . ?
C39 C40 C41 125.2(3) . . ?
N9 C41 C40 114.7(2) . . ?
N9 C41 C42 121.2(3) . . ?
C42 C41 C40 124.1(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.2(3) . . ?
C45 C44 H44 120.9 . . ?
N9 C45 C44 122.9(3) . . ?
N9 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N10 C46 H46 118.1 . . ?
N10 C46 C47 123.7(3) . . ?
C47 C46 H46 118.1 . . ?
C46 C47 H47 121.3 . . ?
C46 C47 C48 117.4(3) . . ?
C48 C47 H47 121.3 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
N10 C50 C49 119.8(3) . . ?
N10 C50 C51 115.0(3) . . ?
C49 C50 C51 125.3(3) . . ?
N11 C51 C50 114.5(2) . . ?
N11 C51 C52 119.8(3) . . ?
C52 C51 C50 125.7(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.1(3) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.4(3) . . ?
C55 C54 H54 120.8 . . ?
N11 C55 C54 120.7(3) . . ?
N11 C55 C56 114.0(2) . . ?
C54 C55 C56 125.3(3) . . ?
N12 C56 C55 114.3(3) . . ?
N12 C56 C57 120.6(3) . . ?
C57 C56 C55 125.1(3) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.9(3) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 117.9(3) . . ?
C60 C59 H59 121.0 . . ?
N12 C60 C59 123.5(3) . . ?
N12 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
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 N1 2.107(3) . ?
Ni1 N2 1.989(2) . ?
Ni1 N3 2.156(3) . ?
Ni1 N4 2.103(2) . ?
Ni1 N5 1.983(2) . ?
Ni1 N6 2.144(2) . ?
N1 C1 1.339(4) . ?
N1 C5 1.383(3) . ?
N2 C6 1.375(4) . ?
N2 C10 1.347(4) . ?
N3 C11 1.359(4) . ?
N3 C15 1.336(4) . ?
N4 C16 1.349(4) . ?
N4 C20 1.369(3) . ?
N5 C21 1.373(3) . ?
N5 C25 1.355(3) . ?
N6 C26 1.361(4) . ?
N6 C30 1.348(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(4) . ?
C5 C6 1.438(4) . ?
C6 C7 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.475(4) . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(4) . ?
C20 C21 1.439(4) . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 C26 1.466(4) . ?
C26 C27 1.404(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9500 . ?
Ni2 N7 2.106(2) . ?
Ni2 N8 1.984(2) . ?
Ni2 N9 2.147(2) . ?
Ni2 N10 2.129(3) . ?
Ni2 N11 1.984(2) . ?
Ni2 N12 2.125(3) . ?
N7 C31 1.342(4) . ?
N7 C35 1.370(4) . ?
N8 C36 1.362(4) . ?
N8 C40 1.356(4) . ?
N9 C41 1.361(4) . ?
N9 C45 1.333(4) . ?
N10 C46 1.332(4) . ?
N10 C50 1.369(3) . ?
N11 C51 1.369(4) . ?
N11 C55 1.353(4) . ?
N12 C56 1.368(4) . ?
N12 C60 1.334(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.408(4) . ?
C35 C36 1.447(4) . ?
C36 C37 1.406(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 C41 1.470(5) . ?
C41 C42 1.398(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.362(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.402(4) . ?
C50 C51 1.446(4) . ?
C51 C52 1.400(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(4) . ?
C55 C56 1.466(4) . ?
C56 C57 1.399(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(5) . ?
C60 H60 0.9500 . ?
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
Ni1 N1 C1 C2 -177.2(2) . . . . ?
Ni1 N1 C5 C4 178.62(19) . . . . ?
Ni1 N1 C5 C6 -1.6(3) . . . . ?
Ni1 N2 C6 C5 6.3(3) . . . . ?
Ni1 N2 C6 C7 -173.7(2) . . . . ?
Ni1 N2 C10 C9 173.5(2) . . . . ?
Ni1 N2 C10 C11 -6.8(3) . . . . ?
Ni1 N3 C11 C10 -3.6(3) . . . . ?
Ni1 N3 C11 C12 174.0(2) . . . . ?
Ni1 N3 C15 C14 -172.7(2) . . . . ?
Ni1 N4 C16 C17 -171.4(3) . . . . ?
Ni1 N4 C20 C19 175.0(2) . . . . ?
Ni1 N4 C20 C21 -2.2(3) . . . . ?
Ni1 N5 C21 C20 -1.3(3) . . . . ?
Ni1 N5 C21 C22 -179.8(2) . . . . ?
Ni1 N5 C25 C24 178.6(2) . . . . ?
Ni1 N5 C25 C26 -1.7(4) . . . . ?
Ni1 N6 C26 C25 -4.2(3) . . . . ?
Ni1 N6 C26 C27 173.9(2) . . . . ?
Ni1 N6 C30 C29 -172.8(3) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
N1 C5 C6 N2 -2.8(3) . . . . ?
N1 C5 C6 C7 177.2(3) . . . . ?
N2 C6 C7 C8 -0.1(4) . . . . ?
N2 C10 C11 N3 6.6(3) . . . . ?
N2 C10 C11 C12 -171.0(3) . . . . ?
N3 C11 C12 C13 -0.1(4) . . . . ?
N4 C16 C17 C18 -1.1(6) . . . . ?
N4 C20 C21 N5 2.3(4) . . . . ?
N4 C20 C21 C22 -179.4(3) . . . . ?
N5 C21 C22 C23 1.3(5) . . . . ?
N5 C25 C26 N6 3.9(4) . . . . ?
N5 C25 C26 C27 -174.1(3) . . . . ?
N6 C26 C27 C28 0.0(5) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
C1 N1 C5 C6 -179.3(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C4 C5 C6 N2 177.0(2) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 N2 C10 C9 -0.4(4) . . . . ?
C6 N2 C10 C11 179.3(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 N2 0.1(4) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C9 C10 C11 N3 -173.8(3) . . . . ?
C9 C10 C11 C12 8.7(4) . . . . ?
C10 N2 C6 C5 -179.7(2) . . . . ?
C10 N2 C6 C7 0.4(4) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C11 N3 C15 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C13 C14 C15 N3 -0.6(5) . . . . ?
C15 N3 C11 C10 -176.8(2) . . . . ?
C15 N3 C11 C12 0.8(4) . . . . ?
C16 N4 C20 C19 4.4(4) . . . . ?
C16 N4 C20 C21 -172.9(3) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 N4 -3.7(5) . . . . ?
C18 C19 C20 C21 173.3(3) . . . . ?
C19 C20 C21 N5 -174.8(3) . . . . ?
C19 C20 C21 C22 3.5(5) . . . . ?
C20 N4 C16 C17 -2.0(5) . . . . ?
C20 C21 C22 C23 -177.0(3) . . . . ?
C21 N5 C25 C24 0.0(4) . . . . ?
C21 N5 C25 C26 179.7(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 N5 1.0(5) . . . . ?
C23 C24 C25 C26 -178.7(3) . . . . ?
C24 C25 C26 N6 -176.4(3) . . . . ?
C24 C25 C26 C27 5.6(5) . . . . ?
C25 N5 C21 C20 177.3(3) . . . . ?
C25 N5 C21 C22 -1.1(4) . . . . ?
C25 C26 C27 C28 177.9(3) . . . . ?
C26 N6 C30 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 N6 0.0(6) . . . . ?
C30 N6 C26 C25 -177.3(3) . . . . ?
C30 N6 C26 C27 0.8(5) . . . . ?
Ni2 N7 C31 C32 -172.6(3) . . . . ?
Ni2 N7 C35 C34 174.3(3) . . . . ?
Ni2 N7 C35 C36 -3.4(4) . . . . ?
Ni2 N8 C36 C35 -6.5(4) . . . . ?
Ni2 N8 C36 C37 173.2(2) . . . . ?
Ni2 N8 C40 C39 -172.4(3) . . . . ?
Ni2 N8 C40 C41 7.5(4) . . . . ?
Ni2 N9 C41 C40 -12.6(3) . . . . ?
Ni2 N9 C41 C42 166.6(3) . . . . ?
Ni2 N9 C45 C44 -167.9(3) . . . . ?
Ni2 N10 C46 C47 -176.7(2) . . . . ?
Ni2 N10 C50 C49 179.0(2) . . . . ?
Ni2 N10 C50 C51 -0.4(3) . . . . ?
Ni2 N11 C51 C50 2.2(3) . . . . ?
Ni2 N11 C51 C52 -177.82(19) . . . . ?
Ni2 N11 C55 C54 178.0(2) . . . . ?
Ni2 N11 C55 C56 -0.9(3) . . . . ?
Ni2 N12 C56 C55 -8.4(3) . . . . ?
Ni2 N12 C56 C57 170.4(2) . . . . ?
Ni2 N12 C60 C59 -170.2(2) . . . . ?
N7 C31 C32 C33 -0.4(6) . . . . ?
N7 C35 C36 N8 6.3(4) . . . . ?
N7 C35 C36 C37 -173.4(3) . . . . ?
N8 C36 C37 C38 -1.5(5) . . . . ?
N8 C40 C41 N9 4.2(4) . . . . ?
N8 C40 C41 C42 -175.0(3) . . . . ?
N9 C41 C42 C43 2.8(6) . . . . ?
N10 C46 C47 C48 -1.3(5) . . . . ?
N10 C50 C51 N11 -1.1(3) . . . . ?
N10 C50 C51 C52 178.9(2) . . . . ?
N11 C51 C52 C53 -0.8(4) . . . . ?
N11 C55 C56 N12 6.3(4) . . . . ?
N11 C55 C56 C57 -172.4(3) . . . . ?
N12 C56 C57 C58 1.4(5) . . . . ?
C31 N7 C35 C34 0.5(5) . . . . ?
C31 N7 C35 C36 -177.2(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C33 C34 C35 N7 -1.1(6) . . . . ?
C33 C34 C35 C36 176.3(4) . . . . ?
C34 C35 C36 N8 -171.3(3) . . . . ?
C34 C35 C36 C37 9.1(6) . . . . ?
C35 N7 C31 C32 0.3(5) . . . . ?
C35 C36 C37 C38 178.1(3) . . . . ?
C36 N8 C40 C39 -3.3(5) . . . . ?
C36 N8 C40 C41 176.7(3) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C37 C38 C39 C40 2.3(6) . . . . ?
C38 C39 C40 N8 0.1(5) . . . . ?
C38 C39 C40 C41 -179.8(3) . . . . ?
C39 C40 C41 N9 -175.9(3) . . . . ?
C39 C40 C41 C42 4.9(6) . . . . ?
C40 N8 C36 C35 -175.7(3) . . . . ?
C40 N8 C36 C37 4.0(5) . . . . ?
C40 C41 C42 C43 -178.0(4) . . . . ?
C41 N9 C45 C44 -0.1(5) . . . . ?
C41 C42 C43 C44 0.4(6) . . . . ?
C42 C43 C44 C45 -3.2(6) . . . . ?
C43 C44 C45 N9 3.2(6) . . . . ?
C45 N9 C41 C40 177.8(3) . . . . ?
C45 N9 C41 C42 -3.0(5) . . . . ?
C46 N10 C50 C49 2.2(4) . . . . ?
C46 N10 C50 C51 -177.2(2) . . . . ?
C46 C47 C48 C49 0.9(5) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C48 C49 C50 N10 -2.5(4) . . . . ?
C48 C49 C50 C51 176.9(3) . . . . ?
C49 C50 C51 N11 179.5(3) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C50 N10 C46 C47 -0.3(4) . . . . ?
C50 C51 C52 C53 179.2(3) . . . . ?
C51 N11 C55 C54 -2.0(4) . . . . ?
C51 N11 C55 C56 179.1(2) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C53 C54 C55 N11 0.4(4) . . . . ?
C53 C54 C55 C56 179.2(3) . . . . ?
C54 C55 C56 N12 -172.6(3) . . . . ?
C54 C55 C56 C57 8.7(5) . . . . ?
C55 N11 C51 C50 -177.8(2) . . . . ?
C55 N11 C51 C52 2.2(4) . . . . ?
C55 C56 C57 C58 180.0(3) . . . . ?
C56 N12 C60 C59 0.6(4) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C60 -0.9(5) . . . . ?
C58 C59 C60 N12 0.7(5) . . . . ?
C60 N12 C56 C55 179.6(3) . . . . ?
C60 N12 C56 C57 -1.6(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(3)
2 0.44(3)
