#------------------------------------------------------------------------------
#$Date: 2023-05-10 01:48:18 +0300 (Wed, 10 May 2023) $
#$Revision: 283632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712983.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_7712983
loop_
_publ_author_name
'Pushpanandan, Poornenth'
'Behera, Kanhu Charan'
'Ravikanth, Mangalampalli'
_publ_section_title
;
 Pd(II), Ni(II), and Cu(II) complexes of α,α'-ditolylmethanone
 dipyrroethene.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00476g
_journal_year                    2023
_chemical_formula_moiety         'C40 H32 N2 Ni O2'
_chemical_formula_sum            'C40 H32 N2 Ni O2'
_chemical_formula_weight         631.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.813(4)
_cell_angle_beta                 106.561(4)
_cell_angle_gamma                96.781(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8300(5)
_cell_length_b                   11.2853(6)
_cell_length_c                   14.8021(6)
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      22.8330
_cell_measurement_theta_min      1.8100
_cell_volume                     1542.80(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    3.00   9.41 -12.98 -31.50    --   360
  2  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56 145.16   65
  3  ω    -68.96   0.04   1.00    3.00    --  -19.47  94.56 -34.84   69
  4  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25 -33.92  124
  5  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25 173.08  124
  6  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56   1.16   65
  7  φ   -339.92  20.08   1.00    3.00  16.12 -12.98 -59.25    --   360
  8  ω    -65.46  -0.46   1.00    3.00    --  -15.96  94.56  73.16   65
  9  ω   -108.63  15.37   1.00    3.00    --  -12.98 -59.25  20.08  124
 10  ω    -55.98   0.02   1.00    3.00    --   -6.49  94.56 -34.84   56
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0120243000
_diffrn_orient_matrix_UB_12      -0.0596660000
_diffrn_orient_matrix_UB_13      -0.0252165000
_diffrn_orient_matrix_UB_21      -0.0468643000
_diffrn_orient_matrix_UB_22      0.0178495000
_diffrn_orient_matrix_UB_23      -0.0403485000
_diffrn_orient_matrix_UB_31      0.0589434000
_diffrn_orient_matrix_UB_32      0.0152587000
_diffrn_orient_matrix_UB_33      -0.0173516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.841
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.0821
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0851P)²+0.3147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00476g2.cif
_cod_data_source_block           mr_prp_ni_di_autored
_cod_original_cell_volume        1542.80(13)
_cod_database_code               7712983
_shelx_shelxl_version_number     2018/3
_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   0.964
_shelx_estimated_absorpt_t_min   0.843
_reflns_odcompleteness_completeness 79.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.60
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00U(0.044) H00H(0.044) H00B(0.041) H00M(0.04) H00T(0.045)
 H00W(0.049) H00Y(0.049) H013(0.046) H01D(0.069) H01E(0.069) H01F(0.069)
 H00I(0.041) H00O(0.044) H011(0.044) H00Q(0.043) H01A(0.065) H01B(0.065)
 H01C(0.065) H012(0.05) H016(0.057) H010(0.045) H00P(0.04) H01J(0.09)
 H01K(0.09) H01L(0.09) H00F(0.04) H00X(0.046) H00R(0.042) H008(0.042)
 H01G(0.083) H01H(0.083) H01I(0.083)
 Fixed X: H00U(0.581685) H00H(0.495664) H00B(-0.067608) H00M(-0.130103)
 H00T(0.414301) H00W(0.532605) H00Y(0.734284) H013(0.613419) H01D(0.68299)
 H01E(0.824639) H01F(0.707638) H00I(0.493987) H00O(0.59373) H011(0.273762)
 H00Q(0.172931) H01A(0.607886) H01B(0.452851) H01C(0.502351) H012(0.229906)
 H016(0.111658) H010(-0.22253) H00P(-0.103762) H01J(-0.174156) H01K(-0.079436)
 H01L(-0.229928) H00F(-0.21696) H00X(-0.311624) H00R(0.056568) H008(0.149616)
 H01G(-0.116047) H01H(-0.264857) H01I(-0.241695)
 Fixed Y: H00U(0.418343) H00H(0.574807) H00B(0.839026) H00M(0.786653)
 H00T(0.269728) H00W(0.114342) H00Y(0.124432) H013(0.277306) H01D(-0.074285)
 H01E(0.021405) H01F(-0.013652) H00I(0.839578) H00O(0.905367) H011(0.688771)
 H00Q(0.622924) H01A(0.834403) H01B(0.800251) H01C(0.932813) H012(0.957123)
 H016(1.084423) H010(0.815779) H00P(0.686235) H01J(1.10871) H01K(1.085001)
 H01L(0.999927) H00F(0.651499) H00X(0.668931) H00R(0.596654) H008(0.57161)
 H01G(0.682575) H01H(0.706219) H01I(0.571431)
 Fixed Z: H00U(0.756437) H00H(0.848335) H00B(0.583178) H00M(0.406283)
 H00T(0.381521) H00W(0.343868) H00Y(0.623384) H013(0.661769) H01D(0.474382)
 H01E(0.489946) H01F(0.386726) H00I(0.846573) H00O(1.009592) H011(1.056916)
 H00Q(0.894615) H01A(1.176922) H01B(1.190266) H01C(1.171196) H012(0.782792)
 H016(0.858733) H010(0.802827) H00P(0.729869) H01J(0.848265) H01K(0.949992)
 H01L(0.895544) H00F(0.263134) H00X(0.10311) H00R(0.055315) H008(0.213179)
 H01G(-0.063076) H01H(-0.04604) H01I(-0.077922)
;
_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 3.542
_oxdiff_exptl_absorpt_empirical_full_min 0.455
loop_
_space_group_symop_operation_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_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 0.22329(4) 0.53189(4) 0.50308(3) 0.02997(18) Uani 1 1 d . . . . .
O1 O 0.3292(2) 0.41622(19) 0.47279(16) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.1373(2) 0.5276(2) 0.37306(17) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.3250(3) 0.5313(2) 0.6269(2) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.1064(3) 0.6412(2) 0.5221(2) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.4186(3) 0.3878(3) 0.5454(3) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.4251(3) 0.4515(3) 0.6347(3) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.5070(4) 0.4626(3) 0.7312(3) 0.0369(9) Uani 1 1 d . . . . .
H00U H 0.581685 0.418343 0.756437 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4593(4) 0.5483(3) 0.7814(3) 0.0367(8) Uani 1 1 d . . . . .
H00H H 0.495664 0.574807 0.848335 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3454(3) 0.5922(3) 0.7168(3) 0.0319(8) Uani 1 1 d . . . . .
C6 C 0.2631(3) 0.6802(3) 0.7464(3) 0.0314(8) Uani 1 1 d . . . . .
C7 C 0.1470(3) 0.7265(3) 0.6947(2) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.0783(3) 0.7129(3) 0.5925(2) 0.0298(8) Uani 1 1 d . . . . .
C9 C -0.0280(4) 0.7822(3) 0.5497(3) 0.0339(8) Uani 1 1 d . . . . .
H00B H -0.067608 0.839026 0.583178 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0635(4) 0.7534(3) 0.4526(3) 0.0337(8) Uani 1 1 d . . . . .
H00M H -0.130103 0.786653 0.406283 0.040 Uiso 1 1 calc R . . . .
C11 C 0.0197(3) 0.6637(3) 0.4352(3) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.0429(3) 0.5997(3) 0.3560(2) 0.0303(8) Uani 1 1 d . . . . .
C13 C 0.4997(3) 0.2908(3) 0.5257(3) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.4787(4) 0.2400(3) 0.4315(3) 0.0376(9) Uani 1 1 d . . . . .
H00T H 0.414301 0.269728 0.381521 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5494(4) 0.1471(3) 0.4089(3) 0.0409(9) Uani 1 1 d . . . . .
H00W H 0.532605 0.114342 0.343868 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6448(4) 0.1008(3) 0.4800(3) 0.0378(9) Uani 1 1 d . . . . .
C17 C 0.6678(4) 0.1527(3) 0.5736(3) 0.0410(9) Uani 1 1 d . . . . .
H00Y H 0.734284 0.124432 0.623384 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5964(4) 0.2448(3) 0.5966(3) 0.0387(9) Uani 1 1 d . . . . .
H013 H 0.613419 0.277306 0.661769 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7217(4) -0.0002(3) 0.4556(3) 0.0458(10) Uani 1 1 d . . . . .
H01D H 0.682990 -0.074285 0.474382 0.069 Uiso 1 1 calc GR . . . .
H01E H 0.824639 0.021405 0.489946 0.069 Uiso 1 1 calc GR . . . .
H01F H 0.707638 -0.013652 0.386726 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.3215(3) 0.7252(3) 0.8521(3) 0.0310(8) Uani 1 1 d . . . . .
C21 C 0.4477(4) 0.8087(3) 0.8891(3) 0.0344(8) Uani 1 1 d . . . . .
H00I H 0.493987 0.839578 0.846573 0.041 Uiso 1 1 calc R . . . .
C22 C 0.5078(4) 0.8481(3) 0.9868(3) 0.0365(9) Uani 1 1 d . . . . .
H00O H 0.593730 0.905367 1.009592 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4443(3) 0.8050(3) 1.0509(3) 0.0346(8) Uani 1 1 d . . . . .
C24 C 0.3189(4) 0.7203(3) 1.0141(3) 0.0369(9) Uani 1 1 d . . . . .
H011 H 0.273762 0.688771 1.056916 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2584(4) 0.6808(3) 0.9171(3) 0.0357(8) Uani 1 1 d . . . . .
H00Q H 0.172931 0.622924 0.894615 0.043 Uiso 1 1 calc R . . . .
C26 C 0.5073(4) 0.8467(3) 1.1565(3) 0.0434(9) Uani 1 1 d . . . . .
H01A H 0.607886 0.834403 1.176922 0.065 Uiso 1 1 calc GR . . . .
H01B H 0.452851 0.800251 1.190266 0.065 Uiso 1 1 calc GR . . . .
H01C H 0.502351 0.932813 1.171196 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.0761(4) 0.8091(3) 0.7488(2) 0.0315(8) Uani 1 1 d . . . . .
C28 C 0.1378(4) 0.9273(3) 0.7871(3) 0.0413(9) Uani 1 1 d . . . . .
H012 H 0.229906 0.957123 0.782792 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0668(4) 1.0036(3) 0.8321(3) 0.0478(10) Uani 1 1 d . . . . .
H016 H 0.111658 1.084423 0.858733 0.057 Uiso 1 1 calc R . . . .
C30 C -0.0692(4) 0.9631(3) 0.8385(3) 0.0437(9) Uani 1 1 d . . . . .
C31 C -0.1297(4) 0.8451(3) 0.7995(3) 0.0378(9) Uani 1 1 d . . . . .
H010 H -0.222530 0.815779 0.802827 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0595(3) 0.7675(3) 0.7554(2) 0.0337(8) Uani 1 1 d . . . . .
H00P H -0.103762 0.686235 0.729869 0.040 Uiso 1 1 calc R . . . .
C33 C -0.1448(5) 1.0465(4) 0.8873(3) 0.0601(12) Uani 1 1 d . . . . .
H01J H -0.174156 1.108710 0.848265 0.090 Uiso 1 1 calc GR . . . .
H01K H -0.079436 1.085001 0.949992 0.090 Uiso 1 1 calc GR . . . .
H01L H -0.229928 0.999927 0.895544 0.090 Uiso 1 1 calc GR . . . .
C34 C -0.0228(3) 0.6112(3) 0.2555(2) 0.0306(8) Uani 1 1 d . . . . .
C35 C -0.1610(4) 0.6398(3) 0.2210(3) 0.0337(8) Uani 1 1 d . . . . .
H00F H -0.216960 0.651499 0.263134 0.040 Uiso 1 1 calc R . . . .
C36 C -0.2169(4) 0.6512(3) 0.1258(3) 0.0381(9) Uani 1 1 d . . . . .
H00X H -0.311624 0.668931 0.103110 0.046 Uiso 1 1 calc R . . . .
C37 C -0.1357(4) 0.6369(3) 0.0630(3) 0.0374(8) Uani 1 1 d . . . . .
C38 C 0.0004(4) 0.6075(3) 0.0975(3) 0.0353(8) Uani 1 1 d . . . . .
H00R H 0.056568 0.596654 0.055315 0.042 Uiso 1 1 calc R . . . .
C39 C 0.0567(3) 0.5934(3) 0.1917(3) 0.0351(8) Uani 1 1 d . . . . .
H008 H 0.149616 0.571610 0.213179 0.042 Uiso 1 1 calc R . . . .
C40 C -0.1947(5) 0.6505(4) -0.0399(3) 0.0551(11) Uani 1 1 d . . . . .
H01G H -0.116047 0.682575 -0.063076 0.083 Uiso 1 1 calc GR . . . .
H01H H -0.264857 0.706219 -0.046040 0.083 Uiso 1 1 calc GR . . . .
H01I H -0.241695 0.571431 -0.077922 0.083 Uiso 1 1 calc GR . . . .
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'
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
O1 Ni1 O2 88.61(10) . . ?
N1 Ni1 O1 85.74(11) . . ?
N1 Ni1 O2 173.56(10) . . ?
N1 Ni1 N2 99.25(12) . . ?
N2 Ni1 O1 174.68(11) . . ?
N2 Ni1 O2 86.51(11) . . ?
C1 O1 Ni1 114.1(2) . . ?
C12 O2 Ni1 112.5(2) . . ?
C2 N1 Ni1 112.1(2) . . ?
C5 N1 Ni1 140.2(2) . . ?
C5 N1 C2 107.4(3) . . ?
C8 N2 Ni1 141.5(2) . . ?
C8 N2 C11 107.4(3) . . ?
C11 N2 Ni1 111.0(2) . . ?
O1 C1 C2 115.7(3) . . ?
O1 C1 C13 116.4(3) . . ?
C2 C1 C13 127.9(3) . . ?
N1 C2 C1 112.3(3) . . ?
N1 C2 C3 108.9(3) . . ?
C3 C2 C1 138.7(3) . . ?
C4 C3 C2 107.2(3) . . ?
C3 C4 C5 108.8(3) . . ?
N1 C5 C4 107.7(3) . . ?
N1 C5 C6 128.2(3) . . ?
C4 C5 C6 124.0(3) . . ?
C5 C6 C20 111.0(3) . . ?
C7 C6 C5 131.1(3) . . ?
C7 C6 C20 117.9(3) . . ?
C6 C7 C8 130.9(3) . . ?
C6 C7 C27 118.0(3) . . ?
C8 C7 C27 111.0(3) . . ?
N2 C8 C7 127.9(3) . . ?
N2 C8 C9 108.4(3) . . ?
C9 C8 C7 123.5(3) . . ?
C10 C9 C8 108.9(3) . . ?
C9 C10 C11 105.8(3) . . ?
N2 C11 C10 109.5(3) . . ?
C12 C11 N2 113.5(3) . . ?
C12 C11 C10 136.9(3) . . ?
O2 C12 C11 116.5(3) . . ?
O2 C12 C34 117.0(3) . . ?
C11 C12 C34 126.4(3) . . ?
C14 C13 C1 119.0(3) . . ?
C14 C13 C18 117.1(3) . . ?
C18 C13 C1 123.9(3) . . ?
C15 C14 C13 121.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C15 C16 C19 121.3(4) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C19 121.3(4) . . ?
C18 C17 C16 121.6(4) . . ?
C17 C18 C13 121.2(4) . . ?
C21 C20 C6 120.4(3) . . ?
C21 C20 C25 117.2(3) . . ?
C25 C20 C6 122.3(3) . . ?
C22 C21 C20 121.7(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C26 121.6(3) . . ?
C24 C23 C26 120.9(3) . . ?
C25 C24 C23 122.0(3) . . ?
C24 C25 C20 120.6(3) . . ?
C28 C27 C7 121.9(3) . . ?
C28 C27 C32 118.6(3) . . ?
C32 C27 C7 119.3(3) . . ?
C27 C28 C29 120.8(3) . . ?
C30 C29 C28 121.0(3) . . ?
C29 C30 C33 120.5(4) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C33 122.0(3) . . ?
C30 C31 C32 122.2(3) . . ?
C31 C32 C27 119.8(3) . . ?
C35 C34 C12 123.0(3) . . ?
C39 C34 C12 118.5(3) . . ?
C39 C34 C35 118.5(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 120.8(3) . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 C40 120.5(3) . . ?
C39 C38 C37 121.6(3) . . ?
C38 C39 C34 120.2(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 O1 1.854(2) . ?
Ni1 O2 1.861(2) . ?
Ni1 N1 1.822(3) . ?
Ni1 N2 1.833(3) . ?
O1 C1 1.280(4) . ?
O2 C12 1.296(4) . ?
N1 C2 1.400(4) . ?
N1 C5 1.372(4) . ?
N2 C8 1.354(4) . ?
N2 C11 1.395(4) . ?
C1 C13 1.477(4) . ?
C2 C1 1.409(5) . ?
C2 C3 1.408(5) . ?
C4 C3 1.357(5) . ?
C5 C4 1.430(5) . ?
C5 C6 1.457(5) . ?
C7 C6 1.378(5) . ?
C7 C27 1.514(4) . ?
C8 C7 1.451(5) . ?
C8 C9 1.427(5) . ?
C9 C10 1.367(5) . ?
C10 C11 1.419(5) . ?
C12 C11 1.393(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.384(5) . ?
C16 C15 1.393(5) . ?
C16 C17 1.383(5) . ?
C16 C19 1.505(5) . ?
C17 C18 1.383(5) . ?
C20 C6 1.505(5) . ?
C20 C21 1.393(4) . ?
C20 C25 1.395(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.394(5) . ?
C23 C26 1.501(5) . ?
C25 C24 1.382(5) . ?
C27 C28 1.379(5) . ?
C27 C32 1.394(4) . ?
C28 C29 1.394(5) . ?
C29 C30 1.394(5) . ?
C30 C33 1.506(5) . ?
C31 C30 1.377(5) . ?
C32 C31 1.391(4) . ?
C34 C12 1.471(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.395(5) . ?
C37 C40 1.501(5) . ?
C38 C37 1.385(5) . ?
C39 C34 1.398(4) . ?
C39 C38 1.382(5) . ?
