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#$Date: 2024-09-06 03:43:56 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716756.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_7716756
loop_
_publ_author_name
'Dong, Wen-Shuai'
'Mei, Hao-Zheng'
'Yu, Qi-Yao'
'Xu, Mei-Qi'
'Li, Zong-You'
'Zhang, Jian-Guo'
_publ_section_title
;
 Structure and performance regulation of energetic complexes through
 multifunctional molecular self-assembly.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13925
_journal_page_last               13932
_journal_paper_doi               10.1039/d4dt00830h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C5 H18 N16 Ni O11'
_chemical_formula_weight         537.06
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.6951(16)
_cell_length_b                   18.6951(16)
_cell_length_c                   9.6219(7)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.268
_cell_measurement_theta_min      3.039
_cell_volume                     2912.4(4)
_computing_data_collection
'APEX2 (Bruker AXS Inc., Madison, Wisconsin, USA, 2012)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13610
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+13.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                2559
_reflns_number_total             3369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00830h2.cif
_cod_data_source_block           200826c
_cod_depositor_comments
'Adding full bibliography for 7716752--7716760.cif.'
_cod_original_cell_volume        2912.4(5)
_cod_database_code               7716756
_shelx_shelxl_version_number     2019/2
_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_min   0.681
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z+1/2'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
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 1.000000 0.000000 0.8547(3) 0.0280(8) Uani 1 3 d S T P . .
Ni2 Ni 0.333333 0.666667 0.0946(3) 0.0261(8) Uani 1 3 d S T P . .
Ni3 Ni 0.666667 0.333333 -0.0042(3) 0.0301(8) Uani 1 3 d S T P . .
N1 N 0.9889(8) 0.1432(8) 0.8160(15) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.992198 0.187845 0.784826 0.051 Uiso 1 1 calc R U . . .
N2 N 1.0302(7) 0.1099(7) 0.7507(12) 0.029(3) Uani 1 1 d . . . . .
H2A H 1.084468 0.144609 0.754253 0.035 Uiso 1 1 calc R U . . .
H2B H 1.015067 0.099656 0.661902 0.035 Uiso 1 1 calc R U . . .
N3 N 0.9010(8) 0.1378(8) 0.9867(15) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.864186 0.110290 1.048734 0.051 Uiso 1 1 calc R U . . .
N4 N 0.9167(9) 0.2161(9) 0.9464(19) 0.057(4) Uani 1 1 d . . . . .
H4B H 0.916272 0.243686 1.021417 0.068 Uiso 1 1 d R U . . .
H4C H 0.877493 0.210620 0.887806 0.068 Uiso 1 1 d R U . . .
N5 N 0.1910(7) 0.5131(7) 0.1528(12) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.154241 0.471009 0.198090 0.035 Uiso 1 1 calc R U . . .
N6 N 0.2258(6) 0.5945(6) 0.2058(13) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.236969 0.595372 0.295883 0.032 Uiso 1 1 calc R U . . .
H6B H 0.190755 0.613222 0.194948 0.032 Uiso 1 1 calc R U . . .
N7 N 0.1784(8) 0.4313(7) -0.0336(14) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.194955 0.423320 -0.112318 0.050 Uiso 1 1 calc R U . . .
N8 N 0.1078(8) 0.3663(8) 0.0331(17) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.114626 0.322732 0.042250 0.059 Uiso 1 1 d R U . . .
H8B H 0.063312 0.352625 -0.018664 0.059 Uiso 1 1 d R U . . .
N9 N 0.8156(8) 0.3337(9) -0.0546(14) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.854700 0.327238 -0.088030 0.054 Uiso 1 1 calc R U . . .
N10 N 0.7373(7) 0.2967(8) -0.1171(14) 0.033(3) Uani 1 1 d . . . . .
H10A H 0.714109 0.241916 -0.115432 0.040 Uiso 1 1 calc R U . . .
H10B H 0.741417 0.312900 -0.205093 0.040 Uiso 1 1 calc R U . . .
N11 N 0.9050(8) 0.4189(9) 0.1068(15) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.918033 0.452534 0.175554 0.054 Uiso 1 1 calc R U . . .
N12 N 0.9632(10) 0.4046(10) 0.045(2) 0.070(5) Uani 1 1 d . . . . .
H12B H 0.977633 0.376845 0.102674 0.084 Uiso 1 1 d R U . . .
H12C H 1.007647 0.452528 0.022889 0.084 Uiso 1 1 d R U . . .
N13 N 0.2384(8) 0.2699(8) 0.8138(15) 0.040(3) Uani 1 1 d . U . . .
N14 N 0.3736(8) 0.2890(8) 0.8466(15) 0.041(3) Uani 1 1 d . U . . .
N15 N 0.3854(8) 0.4492(8) 0.9569(17) 0.045(3) Uani 1 1 d . U . . .
N16 N 0.2867(9) 0.3418(10) 1.1050(17) 0.059(4) Uani 1 1 d . U . . .
O1 O 0.9354(4) 0.0401(4) 0.9705(6) 0.042(3) Uani 1 1 d G . . . .
O2 O 0.2806(4) 0.5633(4) -0.0249(6) 0.030(2) Uani 1 1 d G . . . .
O3 O 0.7699(3) 0.3840(4) 0.1158(5) 0.037(3) Uani 1 1 d G . . . .
O4 O 0.1889(2) 0.2931(3) 0.8396(5) 0.059(3) Uani 1 1 d G U . . .
O5 O 0.2161(2) 0.2095(2) 0.7331(5) 0.052(3) Uani 1 1 d G U . . .
O6 O 0.3678(2) 0.2439(2) 0.7496(4) 0.061(3) Uani 1 1 d G U . . .
O7 O 0.4376(2) 0.3234(2) 0.9219(4) 0.065(4) Uani 1 1 d G U . . .
O8 O 0.2960(3) 0.3956(4) 1.1947(5) 0.090(5) Uani 1 1 d G U . . .
O9 O 0.2439(3) 0.2693(3) 1.1232(5) 0.089(5) Uani 1 1 d G U . . .
O10 O 0.4139(3) 0.5047(3) 1.0420(5) 0.078(4) Uani 1 1 d G U . . .
O11 O 0.4148(2) 0.4674(2) 0.8340(5) 0.061(3) Uani 1 1 d G U . . .
C1 C 0.9435(4) 0.1064(4) 0.9281(6) 0.031(3) Uani 1 1 d G . . . .
C2 C 0.2184(3) 0.5053(4) 0.0287(6) 0.028(3) Uani 1 1 d G . . . .
C3 C 0.8268(3) 0.3786(4) 0.0567(5) 0.039(4) Uani 1 1 d G . . . .
C4 C 0.3146(2) 0.3087(3) 0.8796(4) 0.039(3) Uani 1 1 d G U . . .
C5 C 0.3289(3) 0.3679(3) 0.9804(5) 0.039(3) Uani 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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 O1 93.0(3) 4_765 2_645 ?
O1 Ni1 O1 93.0(3) 4_765 . ?
O1 Ni1 O1 93.0(3) 2_645 . ?
O1 Ni1 N2 88.4(4) 4_765 . ?
O1 Ni1 N2 172.6(4) 2_645 . ?
O1 Ni1 N2 79.6(4) . . ?
O1 Ni1 N2 172.6(4) 4_765 2_645 ?
O1 Ni1 N2 79.6(4) 2_645 2_645 ?
O1 Ni1 N2 88.4(4) . 2_645 ?
N2 Ni1 N2 99.0(4) . 2_645 ?
O1 Ni1 N2 79.6(4) 4_765 4_765 ?
O1 Ni1 N2 88.4(4) 2_645 4_765 ?
O1 Ni1 N2 172.6(4) . 4_765 ?
N2 Ni1 N2 99.0(4) . 4_765 ?
N2 Ni1 N2 99.0(4) 2_645 4_765 ?
O2 Ni2 O2 91.1(3) . 4_565 ?
O2 Ni2 O2 91.1(2) . 2_665 ?
O2 Ni2 O2 91.1(3) 4_565 2_665 ?
O2 Ni2 N6 169.5(3) . 4_565 ?
O2 Ni2 N6 79.7(3) 4_565 4_565 ?
O2 Ni2 N6 94.2(4) 2_665 4_565 ?
O2 Ni2 N6 79.7(3) . . ?
O2 Ni2 N6 94.2(4) 4_565 . ?
O2 Ni2 N6 169.5(3) 2_665 . ?
N6 Ni2 N6 95.8(4) 4_565 . ?
O2 Ni2 N6 94.2(4) . 2_665 ?
O2 Ni2 N6 169.5(3) 4_565 2_665 ?
O2 Ni2 N6 79.7(3) 2_665 2_665 ?
N6 Ni2 N6 95.8(4) 4_565 2_665 ?
N6 Ni2 N6 95.8(4) . 2_665 ?
O3 Ni3 O3 90.9(2) . 4_665 ?
O3 Ni3 O3 90.9(2) . 2_655 ?
O3 Ni3 O3 90.9(2) 4_665 2_655 ?
O3 Ni3 N10 80.7(4) . . ?
O3 Ni3 N10 93.9(4) 4_665 . ?
O3 Ni3 N10 170.4(4) 2_655 . ?
O3 Ni3 N10 170.4(4) . 4_665 ?
O3 Ni3 N10 80.7(4) 4_665 4_665 ?
O3 Ni3 N10 93.9(4) 2_655 4_665 ?
N10 Ni3 N10 95.1(5) . 4_665 ?
O3 Ni3 N10 93.9(4) . 2_655 ?
O3 Ni3 N10 170.4(4) 4_665 2_655 ?
O3 Ni3 N10 80.7(4) 2_655 2_655 ?
N10 Ni3 N10 95.1(5) . 2_655 ?
N10 Ni3 N10 95.1(5) 4_665 2_655 ?
C1 N1 N2 119.9(11) . . ?
C1 N1 H1 120.0 . . ?
N2 N1 H1 120.0 . . ?
N1 N2 Ni1 106.9(8) . . ?
N1 N2 H2A 110.3 . . ?
Ni1 N2 H2A 110.3 . . ?
N1 N2 H2B 110.3 . . ?
Ni1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.6 . . ?
C1 N3 N4 119.1(13) . . ?
C1 N3 H3 120.5 . . ?
N4 N3 H3 120.5 . . ?
N3 N4 H4B 108.9 . . ?
N3 N4 H4C 109.0 . . ?
H4B N4 H4C 109.5 . . ?
C2 N5 N6 116.3(10) . . ?
C2 N5 H5 121.8 . . ?
N6 N5 H5 121.8 . . ?
N5 N6 Ni2 106.8(8) . . ?
N5 N6 H6A 110.4 . . ?
Ni2 N6 H6A 110.4 . . ?
N5 N6 H6B 110.4 . . ?
Ni2 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C2 N7 N8 118.8(11) . . ?
C2 N7 H7 120.6 . . ?
N8 N7 H7 120.6 . . ?
N7 N8 H8A 109.3 . . ?
N7 N8 H8B 109.1 . . ?
H8A N8 H8B 109.5 . . ?
C3 N9 N10 117.2(10) . . ?
C3 N9 H9 121.4 . . ?
N10 N9 H9 121.4 . . ?
N9 N10 Ni3 107.0(9) . . ?
N9 N10 H10A 110.3 . . ?
Ni3 N10 H10A 110.3 . . ?
N9 N10 H10B 110.3 . . ?
Ni3 N10 H10B 110.3 . . ?
H10A N10 H10B 108.6 . . ?
C3 N11 N12 118.4(13) . . ?
C3 N11 H11 120.8 . . ?
N12 N11 H11 120.8 . . ?
N11 N12 H12B 109.9 . . ?
N11 N12 H12C 109.7 . . ?
H12B N12 H12C 109.5 . . ?
O4 N13 O5 118.1(10) . . ?
O4 N13 C4 118.8(10) . . ?
O5 N13 C4 123.0(10) . . ?
O6 N14 O7 121.4(10) . . ?
O6 N14 C4 123.9(11) . . ?
O7 N14 C4 114.6(10) . . ?
O10 N15 O11 116.8(12) . . ?
O10 N15 C5 127.0(13) . . ?
O11 N15 C5 116.1(10) . . ?
O9 N16 O8 123.3(13) . . ?
O9 N16 C5 117.9(13) . . ?
O8 N16 C5 118.8(13) . . ?
C1 O1 Ni1 112.9(2) . . ?
C2 O2 Ni2 113.25(17) . . ?
C3 O3 Ni3 110.51(15) . . ?
O1 C1 N3 120.2(7) . . ?
O1 C1 N1 120.6(6) . . ?
N3 C1 N1 119.0(9) . . ?
O2 C2 N5 121.3(5) . . ?
O2 C2 N7 120.9(6) . . ?
N5 C2 N7 117.7(8) . . ?
O3 C3 N9 123.5(6) . . ?
O3 C3 N11 121.1(7) . . ?
N9 C3 N11 115.4(9) . . ?
N14 C4 N13 120.7(8) . . ?
N14 C4 C5 121.1(6) . . ?
N13 C4 C5 118.2(5) . . ?
N15 C5 N16 121.5(10) . . ?
N15 C5 C4 120.2(6) . . ?
N16 C5 C4 118.3(7) . . ?
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 2.040(7) 4_765 ?
Ni1 O1 2.040(7) 2_645 ?
Ni1 O1 2.040(7) . ?
Ni1 N2 2.093(11) . ?
Ni1 N2 2.093(11) 2_645 ?
Ni1 N2 2.093(11) 4_765 ?
Ni2 O2 2.031(6) . ?
Ni2 O2 2.031(7) 4_565 ?
Ni2 O2 2.031(7) 2_665 ?
Ni2 N6 2.073(11) 4_565 ?
Ni2 N6 2.073(11) . ?
Ni2 N6 2.073(11) 2_665 ?
Ni3 O3 2.031(6) . ?
Ni3 O3 2.031(5) 4_665 ?
Ni3 O3 2.031(5) 2_655 ?
Ni3 N10 2.073(12) . ?
Ni3 N10 2.073(12) 4_665 ?
Ni3 N10 2.073(12) 2_655 ?
N1 C1 1.332(15) . ?
N1 N2 1.364(17) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C1 1.326(14) . ?
N3 N4 1.40(2) . ?
N3 H3 0.8600 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N5 C2 1.336(11) . ?
N5 N6 1.417(15) . ?
N5 H5 0.8600 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 C2 1.340(13) . ?
N7 N8 1.423(18) . ?
N7 H7 0.8600 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 C3 1.311(14) . ?
N9 N10 1.405(18) . ?
N9 H9 0.8600 . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C3 1.356(14) . ?
N11 N12 1.38(2) . ?
N11 H11 0.8600 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
N13 O4 1.228(13) . ?
N13 O5 1.257(13) . ?
N13 C4 1.386(13) . ?
N14 O6 1.226(14) . ?
N14 O7 1.266(14) . ?
N14 C4 1.363(13) . ?
N15 O10 1.217(14) . ?
N15 O11 1.276(16) . ?
N15 C5 1.368(15) . ?
N16 O9 1.192(17) . ?
N16 O8 1.270(17) . ?
N16 C5 1.384(16) . ?
O1 C1 1.2418 . ?
O2 C2 1.2379 . ?
O3 C3 1.2549 . ?
C4 C5 1.3930 . ?
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
C1 N1 N2 Ni1 2.8(15) . . . . ?
C2 N5 N6 Ni2 -17.5(12) . . . . ?
C3 N9 N10 Ni3 1.9(15) . . . . ?
Ni1 O1 C1 N3 175.5(9) . . . . ?
Ni1 O1 C1 N1 1.5(7) . . . . ?
N4 N3 C1 O1 174.0(10) . . . . ?
N4 N3 C1 N1 -11.9(18) . . . . ?
N2 N1 C1 O1 -3.1(16) . . . . ?
N2 N1 C1 N3 -177.2(12) . . . . ?
Ni2 O2 C2 N5 0.3(6) . . . . ?
Ni2 O2 C2 N7 -176.9(8) . . . . ?
N6 N5 C2 O2 12.5(13) . . . . ?
N6 N5 C2 N7 -170.2(10) . . . . ?
N8 N7 C2 O2 179.3(10) . . . . ?
N8 N7 C2 N5 1.9(17) . . . . ?
Ni3 O3 C3 N9 -11.0(8) . . . . ?
Ni3 O3 C3 N11 170.0(8) . . . . ?
N10 N9 C3 O3 6.3(16) . . . . ?
N10 N9 C3 N11 -174.6(12) . . . . ?
N12 N11 C3 O3 174.2(11) . . . . ?
N12 N11 C3 N9 -4.9(17) . . . . ?
O6 N14 C4 N13 8.0(17) . . . . ?
O7 N14 C4 N13 -174.4(9) . . . . ?
O6 N14 C4 C5 -172.2(8) . . . . ?
O7 N14 C4 C5 5.5(13) . . . . ?
O4 N13 C4 N14 -175.3(10) . . . . ?
O5 N13 C4 N14 8.0(17) . . . . ?
O4 N13 C4 C5 4.9(14) . . . . ?
O5 N13 C4 C5 -171.8(9) . . . . ?
O10 N15 C5 N16 10.8(18) . . . . ?
O11 N15 C5 N16 -173.5(10) . . . . ?
O10 N15 C5 C4 -167.0(9) . . . . ?
O11 N15 C5 C4 8.6(13) . . . . ?
O9 N16 C5 N15 -173.4(11) . . . . ?
O8 N16 C5 N15 5.7(18) . . . . ?
O9 N16 C5 C4 4.5(16) . . . . ?
O8 N16 C5 C4 -176.4(9) . . . . ?
N14 C4 C5 N15 67.9(9) . . . . ?
N13 C4 C5 N15 -112.3(9) . . . . ?
N14 C4 C5 N16 -110.0(10) . . . . ?
N13 C4 C5 N16 69.9(10) . . . . ?
