#------------------------------------------------------------------------------
#$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $
#$Revision: 276143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558685.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_1558685
loop_
_publ_author_name
'Li, Yanqing'
'Zhang, Hu'
'Xiao, Ru'
'Cai, Zhengguo'
_publ_section_title
;
 Bis(N-acylated imidazolin-2-imine) nickel catalyzed norbornene
 copolymerization with methyl acrylate
;
_journal_issue                   34
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5542
_journal_page_last               5547
_journal_paper_doi               10.1039/D0PY00857E
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C44 H32 N6 Ni O2'
_chemical_formula_sum            'C44 H32 N6 Ni O2'
_chemical_formula_weight         735.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.982(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8938(18)
_cell_length_b                   19.286(3)
_cell_length_c                   10.6047(19)
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.995
_cell_measurement_theta_min      4.071
_cell_volume                     1803.2(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.98
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9115
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.468
_diffrn_reflns_theta_min         4.070
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1341 before and 0.0967 after correction. The Ratio of minimum to maximum transmission is 0.6383. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.072(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0666
_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)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3062
_reflns_number_total             5790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00857e2.cif
_cod_data_source_block           wmj18123_0m
_cod_depositor_comments
;
 Adding full bibliography for 1558683--1558686.cif.

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         367.73
_cod_original_formula_moiety         '0.5(C44 H32 N6 Ni O2)'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C22 H16 N3 Ni0.50 O'
_cod_database_code               1558685
_shelx_shelxl_version_number     2016/6
_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   0.938
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.928(13)
 0.072(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.63597(14) 0.48973(9) 0.30926(13) 0.0547(4) Uani 1 1 d . . . . .
O1 O 0.6131(8) 0.5627(4) 0.1760(7) 0.0609(19) Uani 1 1 d . . . . .
O2 O 0.4527(7) 0.4369(3) 0.2406(6) 0.0500(17) Uani 1 1 d . . . . .
N1 N 0.8440(8) 0.4722(4) 0.3449(7) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.6485(7) 0.4930(5) 0.4978(6) 0.0462(17) Uani 1 1 d . . . . .
N3 N 0.8569(10) 0.5665(5) 0.1937(9) 0.055(2) Uani 1 1 d . . . . .
N4 N 1.0696(10) 0.5116(4) 0.3724(8) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.4315(9) 0.4164(4) 0.4491(7) 0.0460(19) Uani 1 1 d . . . . .
N6 N 0.6083(9) 0.4550(4) 0.6753(8) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.7158(13) 0.5843(5) 0.1387(10) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.6642(13) 0.6370(6) 0.0236(10) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.5217(14) 0.6663(6) -0.0295(11) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.454025 0.652453 0.006837 0.081 Uiso 1 1 calc R . . . .
C4 C 0.4766(14) 0.7158(7) -0.1356(13) 0.077(4) Uani 1 1 d . . . . .
H4 H 0.378307 0.735882 -0.172421 0.093 Uiso 1 1 calc R . . . .
C5 C 0.5770(15) 0.7359(7) -0.1877(12) 0.075(4) Uani 1 1 d . . . . .
H5 H 0.547147 0.770071 -0.259767 0.090 Uiso 1 1 calc R . . . .
C6 C 0.7167(15) 0.7071(6) -0.1367(13) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.783602 0.720926 -0.173997 0.089 Uiso 1 1 calc R . . . .
C7 C 0.7619(15) 0.6587(6) -0.0324(12) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.860572 0.639157 0.003094 0.083 Uiso 1 1 calc R . . . .
C8 C 0.9143(13) 0.5184(5) 0.2967(10) 0.055(3) Uani 1 1 d . . . . .
C9 C 1.0990(12) 0.4607(5) 0.4725(11) 0.057(3) Uani 1 1 d . . . . .
H9 H 1.196233 0.445673 0.540899 0.069 Uiso 1 1 calc R . . . .
C10 C 0.9600(11) 0.4355(5) 0.4547(10) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.9315(12) 0.3777(5) 0.5284(10) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.7975(12) 0.3424(6) 0.4728(11) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.719114 0.356356 0.383603 0.067 Uiso 1 1 calc R . . . .
C13 C 0.7717(13) 0.2864(6) 0.5430(13) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.676338 0.263462 0.503210 0.077 Uiso 1 1 calc R . . . .
C14 C 0.8852(13) 0.2651(6) 0.6690(12) 0.066(3) Uani 1 1 d . . . . .
H14 H 0.870005 0.226752 0.717254 0.079 Uiso 1 1 calc R . . . .
C15 C 1.0231(14) 0.2996(6) 0.7266(11) 0.071(3) Uani 1 1 d . . . . .
H15 H 1.103016 0.284038 0.813418 0.085 Uiso 1 1 calc R . . . .
C16 C 1.0458(12) 0.3571(6) 0.6584(11) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.138846 0.381861 0.700772 0.075 Uiso 1 1 calc R . . . .
C17 C 1.1823(12) 0.5534(5) 0.3576(12) 0.056(3) Uani 1 1 d . . . . .
C18 C 1.3001(13) 0.5784(6) 0.4752(14) 0.071(3) Uani 1 1 d . . . . .
H18 H 1.307730 0.567767 0.565686 0.085 Uiso 1 1 calc R . . . .
C19 C 1.4110(14) 0.6198(6) 0.4648(16) 0.078(4) Uani 1 1 d . . . . .
H19 H 1.493193 0.638415 0.546562 0.094 Uiso 1 1 calc R . . . .
C20 C 1.3958(17) 0.6327(7) 0.3278(19) 0.086(4) Uani 1 1 d . . . . .
H20 H 1.469410 0.660420 0.317309 0.103 Uiso 1 1 calc R . . . .
C21 C 1.2795(17) 0.6067(7) 0.2126(18) 0.086(4) Uani 1 1 d . . . . .
H21 H 1.271707 0.615741 0.121477 0.103 Uiso 1 1 calc R . . . .
C22 C 1.1719(14) 0.5671(6) 0.2260(14) 0.070(3) Uani 1 1 d . . . . .
H22 H 1.089324 0.548957 0.143894 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3820(11) 0.4143(5) 0.3090(9) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.2283(11) 0.3852(5) 0.2262(10) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.1454(12) 0.3983(6) 0.0828(10) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.190608 0.424040 0.035419 0.073 Uiso 1 1 calc R . . . .
C26 C 0.0004(13) 0.3751(7) 0.0082(12) 0.074(3) Uani 1 1 d . . . . .
H26 H -0.053602 0.384899 -0.090064 0.089 Uiso 1 1 calc R . . . .
C27 C -0.0704(15) 0.3369(7) 0.0741(15) 0.083(4) Uani 1 1 d . . . . .
H27 H -0.172667 0.322053 0.022640 0.100 Uiso 1 1 calc R . . . .
C28 C 0.0125(13) 0.3217(7) 0.2153(13) 0.077(3) Uani 1 1 d . . . . .
H28 H -0.031834 0.294114 0.260996 0.093 Uiso 1 1 calc R . . . .
C29 C 0.1587(12) 0.3456(6) 0.2919(11) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.212910 0.335296 0.389923 0.074 Uiso 1 1 calc R . . . .
C30 C 0.5582(11) 0.4525(5) 0.5305(9) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.7308(10) 0.4992(6) 0.7309(9) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.788659 0.511028 0.827822 0.070 Uiso 1 1 calc R . . . .
C32 C 0.7535(11) 0.5225(5) 0.6216(10) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.8739(13) 0.5692(6) 0.6285(12) 0.063(3) Uani 1 1 d . . . . .
C34 C 1.0169(15) 0.5667(7) 0.7383(13) 0.084(4) Uani 1 1 d . . . . .
H34 H 1.039818 0.534707 0.813433 0.100 Uiso 1 1 calc R . . . .
C35 C 1.1304(16) 0.6114(9) 0.7407(17) 0.101(5) Uani 1 1 d . . . . .
H35 H 1.230617 0.607893 0.815339 0.121 Uiso 1 1 calc R . . . .
C36 C 1.099(2) 0.6593(8) 0.6379(18) 0.094(5) Uani 1 1 d . . . . .
H36 H 1.175354 0.690338 0.642656 0.113 Uiso 1 1 calc R . . . .
C37 C 0.9540(18) 0.6631(7) 0.5256(15) 0.081(4) Uani 1 1 d . . . . .
H37 H 0.930427 0.696089 0.451982 0.097 Uiso 1 1 calc R . . . .
C38 C 0.8446(16) 0.6174(6) 0.5238(14) 0.073(4) Uani 1 1 d . . . . .
H38 H 0.745384 0.619634 0.447063 0.088 Uiso 1 1 calc R . . . .
C39 C 0.5373(12) 0.4223(6) 0.7528(10) 0.057(3) Uani 1 1 d . . . . .
C40 C 0.5110(11) 0.3530(7) 0.7398(11) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.531049 0.326749 0.674331 0.077 Uiso 1 1 calc R . . . .
C41 C 0.4537(13) 0.3205(7) 0.8240(13) 0.080(4) Uani 1 1 d . . . . .
H41 H 0.433060 0.272116 0.816705 0.096 Uiso 1 1 calc R . . . .
C42 C 0.4283(12) 0.3624(9) 0.9196(11) 0.077(4) Uani 1 1 d . . . . .
H42 H 0.390971 0.341538 0.978790 0.093 Uiso 1 1 calc R . . . .
C43 C 0.4552(13) 0.4317(8) 0.9303(11) 0.076(4) Uani 1 1 d . . . . .
H43 H 0.434700 0.458485 0.994883 0.092 Uiso 1 1 calc R . . . .
C44 C 0.5119(11) 0.4633(7) 0.8486(10) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.533153 0.511587 0.856767 0.080 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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 N1 91.8(3) . . ?
O1 Ni1 N2 131.2(4) . . ?
O2 Ni1 O1 109.5(3) . . ?
O2 Ni1 N1 135.9(3) . . ?
O2 Ni1 N2 90.9(3) . . ?
N1 Ni1 N2 103.7(3) . . ?
C1 O1 Ni1 126.9(7) . . ?
C23 O2 Ni1 128.9(6) . . ?
C8 N1 Ni1 119.2(7) . . ?
C8 N1 C10 106.0(8) . . ?
C10 N1 Ni1 130.1(6) . . ?
C30 N2 Ni1 120.4(6) . . ?
C30 N2 C32 107.3(7) . . ?
C32 N2 Ni1 131.5(6) . . ?
C1 N3 C8 121.4(9) . . ?
C8 N4 C17 126.6(8) . . ?
C9 N4 C8 107.9(8) . . ?
C9 N4 C17 125.4(9) . . ?
C23 N5 C30 119.4(8) . . ?
C30 N6 C39 126.4(8) . . ?
C31 N6 C30 107.4(8) . . ?
C31 N6 C39 125.9(8) . . ?
O1 C1 C2 116.0(10) . . ?
N3 C1 O1 127.2(9) . . ?
N3 C1 C2 116.7(9) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 C7 118.5(10) . . ?
C7 C2 C1 120.1(10) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(12) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(12) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 N4 110.0(8) . . ?
N3 C8 N1 130.9(10) . . ?
N3 C8 N4 119.1(9) . . ?
N4 C9 H9 126.4 . . ?
N4 C9 C10 107.2(9) . . ?
C10 C9 H9 126.4 . . ?
N1 C10 C11 123.1(9) . . ?
C9 C10 N1 108.8(8) . . ?
C9 C10 C11 127.9(9) . . ?
C12 C11 C10 122.4(9) . . ?
C12 C11 C16 118.8(10) . . ?
C16 C11 C10 118.8(9) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(10) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(11) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(11) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(10) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.5(10) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 N4 119.0(10) . . ?
C18 C17 C22 120.3(11) . . ?
C22 C17 N4 120.7(10) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.4(13) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(13) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(14) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(13) . . ?
C21 C22 H22 119.8 . . ?
O2 C23 N5 126.5(9) . . ?
O2 C23 C24 117.9(8) . . ?
N5 C23 C24 115.5(8) . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 C29 117.6(9) . . ?
C29 C24 C23 121.0(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(11) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(11) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(12) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(12) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(10) . . ?
C28 C29 H29 119.7 . . ?
N2 C30 N5 131.9(8) . . ?
N2 C30 N6 108.7(8) . . ?
N5 C30 N6 119.3(8) . . ?
N6 C31 H31 126.4 . . ?
C32 C31 N6 107.1(8) . . ?
C32 C31 H31 126.4 . . ?
N2 C32 C33 123.1(9) . . ?
C31 C32 N2 109.5(8) . . ?
C31 C32 C33 127.4(9) . . ?
C34 C33 C32 121.6(11) . . ?
C34 C33 C38 118.0(11) . . ?
C38 C33 C32 120.4(11) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(14) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(14) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(14) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118.1(14) . . ?
C38 C37 H37 120.9 . . ?
C33 C38 C37 122.7(13) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 N6 119.5(10) . . ?
C40 C39 C44 122.8(10) . . ?
C44 C39 N6 117.5(9) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.3(12) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 121.4 . . ?
C40 C41 C42 117.2(13) . . ?
C42 C41 H41 121.4 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(12) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(12) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 121.0 . . ?
C43 C44 C39 118.0(11) . . ?
C43 C44 H44 121.0 . . ?
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 1.934(7) . ?
Ni1 O2 1.913(6) . ?
Ni1 N1 1.946(8) . ?
Ni1 N2 1.947(6) . ?
O1 C1 1.314(11) . ?
O2 C23 1.290(11) . ?
N1 C8 1.364(12) . ?
N1 C10 1.401(11) . ?
N2 C30 1.345(12) . ?
N2 C32 1.375(11) . ?
N3 C1 1.291(12) . ?
N3 C8 1.347(13) . ?
N4 C8 1.379(13) . ?
N4 C9 1.376(12) . ?
N4 C17 1.442(12) . ?
N5 C23 1.338(11) . ?
N5 C30 1.349(12) . ?
N6 C30 1.384(11) . ?
N6 C31 1.376(12) . ?
N6 C39 1.446(13) . ?
C1 C2 1.490(14) . ?
C2 C3 1.380(15) . ?
C2 C7 1.408(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(15) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(13) . ?
C10 C11 1.460(13) . ?
C11 C12 1.363(13) . ?
C11 C16 1.387(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(15) . ?
C17 C22 1.377(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.479(13) . ?
C24 C25 1.385(13) . ?
C24 C29 1.406(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(14) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.354(13) . ?
C32 C33 1.468(14) . ?
C33 C34 1.366(15) . ?
C33 C38 1.375(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(15) . ?
C39 C44 1.397(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.407(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.358(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(15) . ?
C44 H44 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.928(13)
2 0.072(13)
