#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:56:35 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134645.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_4134645
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C68 H82 N12 Ni O31'
_chemical_formula_weight         1622.16
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.223(5)
_cell_angle_beta                 111.870(5)
_cell_angle_gamma                109.823(5)
_cell_formula_units_Z            1
_cell_length_a                   11.434(5)
_cell_length_b                   13.195(5)
_cell_length_c                   14.751(5)
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.953
_cell_volume                     1860.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15241
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1116
_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)+(0.0500P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3633
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_014.cif
_cod_data_source_block           A_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134645
_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.
;
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 0.000000 0.500000 0.500000 0.0527(5) Uani 1 2 d S . P . .
N1 N 0.9198(6) 0.8074(5) 0.7544(5) 0.0442(15) Uani 1 1 d . . . . .
N2 N 0.8571(6) 0.9396(5) 0.7115(4) 0.0438(15) Uani 1 1 d . . . . .
N3 N 0.7234(5) 0.9366(5) 0.5493(5) 0.0411(14) Uani 1 1 d . . . . .
N4 N 0.5899(6) 0.9163(5) 0.3799(4) 0.0410(14) Uani 1 1 d . . . . .
N5 N 0.5079(6) 0.7711(5) 0.2491(5) 0.0449(15) Uani 1 1 d . . . . .
O1 O 0.1809(4) 0.4901(4) 0.5110(4) 0.0454(13) Uani 1 1 d . . . . .
O1W O 0.0576(5) 0.6604(4) 0.4851(4) 0.0599(15) Uani 1 1 d . . . . .
O2 O 0.2993(5) 0.6654(4) 0.5085(4) 0.0545(15) Uani 1 1 d . . . . .
O2W O 0.0978(5) 0.5781(5) 0.6576(4) 0.0630(16) Uani 1 1 d . . . . .
O3 O 0.7063(4) 0.6509(4) 0.4660(4) 0.0409(12) Uani 1 1 d . . . . .
H3B H 0.765522 0.627930 0.469048 0.061 Uiso 1 1 calc R U . . .
O3W O 0.4390(6) 1.1569(5) 0.3018(6) 0.099(2) Uani 1 1 d . . . . .
O4 O 0.8853(6) 0.7134(5) 0.3361(5) 0.0737(18) Uani 1 1 d . . . . .
O4W O 0.7413(7) 0.5054(5) 0.2107(5) 0.085(2) Uani 1 1 d . . . . .
O5 O 0.7977(6) 0.8117(5) 0.2379(5) 0.0696(17) Uani 1 1 d . . . . .
O5W O 0.2486(8) 0.8130(6) 0.7362(7) 0.117(3) Uani 1 1 d . . . . .
O6 O 0.8468(5) 1.0128(5) 0.3067(5) 0.0668(16) Uani 1 1 d . . . . .
H6B H 0.815088 0.952370 0.263972 0.100 Uiso 1 1 calc R U . . .
O7 O 0.9574(10) 1.2051(6) 0.9448(5) 0.122(4) Uani 1 1 d . . . . .
O8 O 0.8112(8) 1.2177(6) 1.0093(6) 0.110(3) Uani 1 1 d . . . . .
O9 O 0.7898(7) 1.4013(6) 1.0526(5) 0.099(2) Uani 1 1 d . . . . .
H9A H 0.770671 1.334168 1.045467 0.149 Uiso 1 1 calc R U . . .
C1 C 0.9317(7) 0.6982(6) 0.7444(6) 0.0472(19) Uani 1 1 d . . . . .
H1A H 1.022134 0.709624 0.795024 0.057 Uiso 1 1 calc R U . . .
H1B H 0.925595 0.672455 0.677553 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8539(7) 0.8385(6) 0.6760(6) 0.0407(17) Uani 1 1 d . . . . .
H2A H 0.812293 0.797567 0.607656 0.049 Uiso 1 1 calc R U . . .
C3 C 0.9672(9) 0.8908(7) 0.8437(6) 0.063(2) Uani 1 1 d . . . . .
H3A H 1.016376 0.890193 0.909925 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9286(9) 0.9727(7) 0.8164(6) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.946901 1.039230 0.860342 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7955(7) 0.9987(6) 0.6468(6) 0.0436(18) Uani 1 1 d . . . . .
C6 C 0.8143(7) 1.1070(6) 0.6842(6) 0.0469(19) Uani 1 1 d . . . . .
H6A H 0.865960 1.146257 0.753145 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7506(8) 1.1538(6) 0.6117(6) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.760115 1.226805 0.632679 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6726(7) 1.0936(6) 0.5081(6) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.629230 1.123878 0.459288 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6646(6) 0.9860(6) 0.4833(6) 0.0408(17) Uani 1 1 d . . . . .
C10 C 0.5898(7) 0.8143(6) 0.3491(5) 0.0438(18) Uani 1 1 d . . . . .
H10A H 0.638442 0.780719 0.390807 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5068(7) 0.9371(7) 0.2926(6) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.489783 1.001101 0.290766 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4569(8) 0.8474(7) 0.2126(6) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.398871 0.838007 0.145215 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4715(8) 0.6546(6) 0.1896(6) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.555591 0.643080 0.205739 0.061 Uiso 1 1 calc R U . . .
H13B H 0.428838 0.646846 0.117177 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3736(7) 0.5669(6) 0.2143(5) 0.0399(17) Uani 1 1 d . . . . .
C15 C 0.2651(7) 0.5819(6) 0.2287(5) 0.0446(18) Uani 1 1 d . . . . .
H15A H 0.257776 0.649981 0.229297 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1691(7) 0.4951(6) 0.2421(5) 0.0440(18) Uani 1 1 d . . . . .
H16A H 0.096999 0.505017 0.251106 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1800(7) 0.3926(6) 0.2421(5) 0.0408(17) Uani 1 1 d . . . . .
C18 C 0.2891(7) 0.3796(6) 0.2308(6) 0.051(2) Uani 1 1 d . . . . .
H18A H 0.297908 0.312209 0.232439 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3852(8) 0.4652(6) 0.2171(6) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.458208 0.455140 0.209794 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2863(7) 0.5671(7) 0.5090(5) 0.0406(17) Uani 1 1 d . . . . .
C21 C 0.3979(6) 0.5319(6) 0.5070(5) 0.0345(15) Uani 1 1 d . . . . .
C22 C 0.5035(6) 0.6049(6) 0.4916(5) 0.0321(15) Uani 1 1 d . . . . .
H22A H 0.506276 0.675066 0.486301 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6064(6) 0.5748(6) 0.4838(5) 0.0343(16) Uani 1 1 d . . . . .
C24 C 0.8693(8) 0.8058(8) 0.3230(7) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.9363(7) 0.9040(6) 0.4147(6) 0.0427(18) Uani 1 1 d . . . . .
C26 C 1.0129(7) 0.9019(7) 0.5119(6) 0.050(2) Uani 1 1 d . . . . .
H26A H 1.021454 0.835707 0.520672 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9227(7) 1.0056(8) 0.4033(6) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.9077(13) 1.2583(9) 0.9789(7) 0.083(3) Uani 1 1 d . . . . .
C29 C 0.9556(9) 1.3856(7) 0.9899(6) 0.058(2) Uani 1 1 d . . . . .
C30 C 1.0599(9) 1.4372(7) 0.9641(6) 0.059(2) Uani 1 1 d . . . . .
H30A H 1.100192 1.396471 0.940341 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8961(8) 1.4479(9) 1.0258(6) 0.062(2) 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'
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
O1W Ni1 O1W 180.0 . 2_566 ?
O1W Ni1 O1 94.35(18) . . ?
O1W Ni1 O1 85.65(18) 2_566 . ?
O1W Ni1 O1 85.65(18) . 2_566 ?
O1W Ni1 O1 94.35(18) 2_566 2_566 ?
O1 Ni1 O1 180.0 . 2_566 ?
O1W Ni1 O2W 85.9(2) . . ?
O1W Ni1 O2W 94.1(2) 2_566 . ?
O1 Ni1 O2W 89.5(2) . . ?
O1 Ni1 O2W 90.5(2) 2_566 . ?
O1W Ni1 O2W 94.1(2) . 2_566 ?
O1W Ni1 O2W 85.9(2) 2_566 2_566 ?
O1 Ni1 O2W 90.5(2) . 2_566 ?
O1 Ni1 O2W 89.5(2) 2_566 2_566 ?
O2W Ni1 O2W 180.0 . 2_566 ?
C2 N1 C3 108.4(6) . . ?
C2 N1 C1 123.8(6) . . ?
C3 N1 C1 127.8(6) . . ?
C4 N2 C2 108.1(6) . . ?
C4 N2 C5 128.2(7) . . ?
C2 N2 C5 123.7(6) . . ?
C9 N3 C5 115.6(6) . . ?
C10 N4 C11 107.6(6) . . ?
C10 N4 C9 123.8(6) . . ?
C11 N4 C9 128.6(6) . . ?
C10 N5 C12 109.2(6) . . ?
C10 N5 C13 123.6(6) . . ?
C12 N5 C13 127.0(6) . . ?
C20 O1 Ni1 127.3(4) . . ?
C23 O3 H3B 109.5 . . ?
C27 O6 H6B 109.5 . . ?
C31 O9 H9A 109.5 . . ?
N1 C1 C17 113.1(6) . 2_666 ?
N1 C1 H1A 109.0 . . ?
C17 C1 H1A 109.0 2_666 . ?
N1 C1 H1B 109.0 . . ?
C17 C1 H1B 109.0 2_666 . ?
H1A C1 H1B 107.8 . . ?
N1 C2 N2 108.8(6) . . ?
N1 C2 H2A 125.6 . . ?
N2 C2 H2A 125.6 . . ?
C4 C3 N1 107.3(7) . . ?
C4 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
N2 C4 C3 107.4(7) . . ?
N2 C4 H4A 126.3 . . ?
C3 C4 H4A 126.3 . . ?
N3 C5 C6 126.1(7) . . ?
N3 C5 N2 111.6(6) . . ?
C6 C5 N2 122.3(7) . . ?
C5 C6 C7 115.5(7) . . ?
C5 C6 H6A 122.2 . . ?
C7 C6 H6A 122.2 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C7 115.5(7) . . ?
C9 C8 H8A 122.3 . . ?
C7 C8 H8A 122.3 . . ?
N3 C9 C8 125.6(7) . . ?
N3 C9 N4 113.3(6) . . ?
C8 C9 N4 121.0(7) . . ?
N5 C10 N4 108.2(7) . . ?
N5 C10 H10A 125.9 . . ?
N4 C10 H10A 125.9 . . ?
C12 C11 N4 107.4(7) . . ?
C12 C11 H11A 126.3 . . ?
N4 C11 H11A 126.3 . . ?
C11 C12 N5 107.5(7) . . ?
C11 C12 H12A 126.2 . . ?
N5 C12 H12A 126.2 . . ?
N5 C13 C14 111.1(6) . . ?
N5 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N5 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C19 C14 C15 119.0(6) . . ?
C19 C14 C13 119.3(6) . . ?
C15 C14 C13 121.6(6) . . ?
C16 C15 C14 120.0(7) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 C1 124.1(7) . 2_666 ?
C16 C17 C1 116.5(6) . 2_666 ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C14 120.4(7) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
O2 C20 O1 124.6(6) . . ?
O2 C20 C21 119.8(6) . . ?
O1 C20 C21 115.6(6) . . ?
C22 C21 C23 119.9(6) . 2_666 ?
C22 C21 C20 118.3(6) . . ?
C23 C21 C20 121.8(6) 2_666 . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
O3 C23 C22 117.6(6) . . ?
O3 C23 C21 123.2(6) . 2_666 ?
C22 C23 C21 119.1(6) . 2_666 ?
O5 C24 O4 122.4(8) . . ?
O5 C24 C25 119.8(9) . . ?
O4 C24 C25 117.8(8) . . ?
C26 C25 C27 117.8(7) . . ?
C26 C25 C24 122.9(8) . . ?
C27 C25 C24 119.3(8) . . ?
C25 C26 C27 122.5(7) . 2_776 ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 2_776 . ?
C26 C27 O6 120.0(8) 2_776 . ?
C26 C27 C25 119.7(7) 2_776 . ?
O6 C27 C25 120.3(8) . . ?
O7 C28 O8 125.8(11) . . ?
O7 C28 C29 120.7(12) . . ?
O8 C28 C29 113.5(11) . . ?
C30 C29 C31 120.2(8) . . ?
C30 C29 C28 118.2(9) . . ?
C31 C29 C28 121.6(10) . . ?
C29 C30 C31 118.5(8) . 2_787 ?
C29 C30 H30A 120.8 . . ?
C31 C30 H30A 120.8 2_787 . ?
O9 C31 C29 123.4(10) . . ?
O9 C31 C30 115.2(9) . 2_787 ?
C29 C31 C30 121.4(8) . 2_787 ?
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 O1W 2.059(5) . ?
Ni1 O1W 2.060(5) 2_566 ?
Ni1 O1 2.064(4) . ?
Ni1 O1 2.064(4) 2_566 ?
Ni1 O2W 2.097(6) . ?
Ni1 O2W 2.097(6) 2_566 ?
N1 C2 1.324(9) . ?
N1 C3 1.393(9) . ?
N1 C1 1.487(9) . ?
N2 C4 1.378(9) . ?
N2 C2 1.354(9) . ?
N2 C5 1.441(9) . ?
N3 C9 1.340(9) . ?
N3 C5 1.335(9) . ?
N4 C10 1.365(9) . ?
N4 C11 1.410(9) . ?
N4 C9 1.430(9) . ?
N5 C10 1.333(9) . ?
N5 C12 1.395(9) . ?
N5 C13 1.504(9) . ?
O1 C20 1.299(8) . ?
O2 C20 1.256(8) . ?
O3 C23 1.377(7) . ?
O3 H3B 0.8200 . ?
O4 C24 1.320(10) . ?
O5 C24 1.247(10) . ?
O6 C27 1.400(9) . ?
O6 H6B 0.8200 . ?
O7 C28 1.210(14) . ?
O8 C28 1.317(14) . ?
O9 C31 1.387(10) . ?
O9 H9A 0.8200 . ?
C1 C17 1.522(9) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.352(11) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(10) . ?
C6 C7 1.395(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.400(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(10) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.502(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.397(10) . ?
C14 C15 1.405(9) . ?
C15 C16 1.386(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.399(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(9) . ?
C18 C19 1.381(10) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.508(9) . ?
C21 C22 1.380(8) . ?
C21 C23 1.417(9) 2_666 ?
C22 C23 1.400(8) . ?
C22 H22A 0.9300 . ?
C24 C25 1.487(11) . ?
C25 C26 1.385(10) . ?
C25 C27 1.424(10) . ?
C26 C27 1.385(11) 2_776 ?
C26 H26A 0.9300 . ?
C28 C29 1.545(13) . ?
C29 C30 1.373(12) . ?
C29 C31 1.399(12) . ?
C30 C31 1.394(12) 2_787 ?
C30 H30A 0.9300 . ?
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
C2 N1 C1 C17 -94.7(8) . . . 2_666 ?
C3 N1 C1 C17 81.9(9) . . . 2_666 ?
C3 N1 C2 N2 0.0(8) . . . . ?
C1 N1 C2 N2 177.2(6) . . . . ?
C4 N2 C2 N1 0.3(8) . . . . ?
C5 N2 C2 N1 179.7(6) . . . . ?
C2 N1 C3 C4 -0.4(9) . . . . ?
C1 N1 C3 C4 -177.4(7) . . . . ?
C2 N2 C4 C3 -0.5(9) . . . . ?
C5 N2 C4 C3 -179.9(7) . . . . ?
N1 C3 C4 N2 0.6(10) . . . . ?
C9 N3 C5 C6 -0.2(10) . . . . ?
C9 N3 C5 N2 -178.8(5) . . . . ?
C4 N2 C5 N3 -174.3(7) . . . . ?
C2 N2 C5 N3 6.5(9) . . . . ?
C4 N2 C5 C6 7.1(11) . . . . ?
C2 N2 C5 C6 -172.2(6) . . . . ?
N3 C5 C6 C7 0.1(11) . . . . ?
N2 C5 C6 C7 178.6(6) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C5 N3 C9 C8 -0.2(10) . . . . ?
C5 N3 C9 N4 179.4(5) . . . . ?
C7 C8 C9 N3 0.5(10) . . . . ?
C7 C8 C9 N4 -179.1(6) . . . . ?
C10 N4 C9 N3 -6.5(9) . . . . ?
C11 N4 C9 N3 174.4(6) . . . . ?
C10 N4 C9 C8 173.1(6) . . . . ?
C11 N4 C9 C8 -6.1(10) . . . . ?
C12 N5 C10 N4 2.0(8) . . . . ?
C13 N5 C10 N4 -174.1(6) . . . . ?
C11 N4 C10 N5 -2.0(7) . . . . ?
C9 N4 C10 N5 178.7(6) . . . . ?
C10 N4 C11 C12 1.2(8) . . . . ?
C9 N4 C11 C12 -179.5(6) . . . . ?
N4 C11 C12 N5 0.0(8) . . . . ?
C10 N5 C12 C11 -1.2(8) . . . . ?
C13 N5 C12 C11 174.8(6) . . . . ?
C10 N5 C13 C14 71.7(8) . . . . ?
C12 N5 C13 C14 -103.7(8) . . . . ?
N5 C13 C14 C19 -144.5(7) . . . . ?
N5 C13 C14 C15 39.3(9) . . . . ?
C19 C14 C15 C16 -2.1(11) . . . . ?
C13 C14 C15 C16 174.1(7) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C15 C16 C17 C1 -179.0(7) . . . 2_666 ?
C16 C17 C18 C19 -1.5(11) . . . . ?
C1 C17 C18 C19 178.9(7) 2_666 . . . ?
C17 C18 C19 C14 -0.1(12) . . . . ?
C15 C14 C19 C18 2.0(11) . . . . ?
C13 C14 C19 C18 -174.3(7) . . . . ?
Ni1 O1 C20 O2 6.3(10) . . . . ?
Ni1 O1 C20 C21 -173.5(4) . . . . ?
O2 C20 C21 C22 -8.0(10) . . . . ?
O1 C20 C21 C22 171.8(6) . . . . ?
O2 C20 C21 C23 174.6(6) . . . 2_666 ?
O1 C20 C21 C23 -5.6(9) . . . 2_666 ?
C23 C21 C22 C23 0.6(11) 2_666 . . . ?
C20 C21 C22 C23 -176.8(6) . . . . ?
C21 C22 C23 O3 178.4(6) . . . . ?
C21 C22 C23 C21 -0.6(11) . . . 2_666 ?
O5 C24 C25 C26 177.6(7) . . . . ?
O4 C24 C25 C26 -0.4(11) . . . . ?
O5 C24 C25 C27 -2.8(11) . . . . ?
O4 C24 C25 C27 179.2(6) . . . . ?
C27 C25 C26 C27 -1.0(11) . . . 2_776 ?
C24 C25 C26 C27 178.7(7) . . . 2_776 ?
C26 C25 C27 C26 0.9(11) . . . 2_776 ?
C24 C25 C27 C26 -178.7(6) . . . 2_776 ?
C26 C25 C27 O6 179.8(6) . . . . ?
C24 C25 C27 O6 0.1(10) . . . . ?
O7 C28 C29 C30 -2.7(13) . . . . ?
O8 C28 C29 C30 177.5(8) . . . . ?
O7 C28 C29 C31 177.7(8) . . . . ?
O8 C28 C29 C31 -2.1(12) . . . . ?
C31 C29 C30 C31 -0.2(13) . . . 2_787 ?
C28 C29 C30 C31 -179.7(7) . . . 2_787 ?
C30 C29 C31 O9 179.5(7) . . . . ?
C28 C29 C31 O9 -0.9(12) . . . . ?
C30 C29 C31 C30 0.2(13) . . . 2_787 ?
C28 C29 C31 C30 179.7(7) . . . 2_787 ?
