#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:09:26 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711619.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_7711619
loop_
_publ_author_name
'Podder, Nirmalya'
'Mandal, Sukanta'
_publ_section_title
;
 The effects of metal cofactors on the reactivity of quercetin
 2,4-dioxygenase: synthetic model studies with M(II)-complexes (M = Mn,
 Co, Ni, Cu, Zn) and assessment of the regulatory factors in catalytic
 efficacy.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02853k
_journal_year                    2022
_chemical_formula_moiety         'C29 H27 N3 Ni O4'
_chemical_formula_sum            'C29 H27 N3 Ni O4'
_chemical_formula_weight         540.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.014(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.867(2)
_cell_length_b                   14.873(3)
_cell_length_c                   15.935(3)
_cell_measurement_reflns_used    4781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.018
_cell_measurement_theta_min      1.878
_cell_volume                     2561.3(8)
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23495
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.891
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0730
_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)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2401
_reflns_number_total             4781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02853k2.cif
_cod_data_source_block           NiLOAc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711619
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.36588(7) 0.13983(5) 0.82489(4) 0.0549(4) Uani 1 1 d . . . . .
O3 O 0.5539(4) 0.1063(3) 0.8168(2) 0.0645(11) Uani 1 1 d . . . . .
O1 O 0.2241(4) 0.2233(2) 0.8086(3) 0.0651(11) Uani 1 1 d . . . . .
N2 N 0.3294(4) 0.0220(3) 0.8750(3) 0.0528(12) Uani 1 1 d . . . . .
N1 N 0.3864(4) 0.1684(3) 0.9595(3) 0.0553(12) Uani 1 1 d . . . . .
O4 O 0.4822(4) 0.2357(3) 0.7741(3) 0.0708(12) Uani 1 1 d . . . . .
C6 C 0.3677(5) 0.0954(4) 1.0069(4) 0.0534(14) Uani 1 1 d . . . . .
C7 C 0.3351(5) 0.0123(4) 0.9600(3) 0.0494(13) Uani 1 1 d . . . . .
N3 N 0.2990(4) 0.0632(3) 0.7100(3) 0.0585(13) Uani 1 1 d . . . . .
O2 O 0.0388(4) 0.2760(3) 0.8289(3) 0.0824(14) Uani 1 1 d . . . . .
C20 C 0.1637(5) 0.0802(4) 0.6868(4) 0.0630(16) Uani 1 1 d . . . . .
H20A H 0.152406 0.143081 0.671717 0.076 Uiso 1 1 calc R U . . .
H20B H 0.136342 0.044793 0.637202 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5726(6) 0.1838(4) 0.7888(4) 0.0611(15) Uani 1 1 d . . . . .
C2 C 0.4102(5) 0.2476(4) 0.9992(4) 0.0594(15) Uani 1 1 d . . . . .
C11 C 0.3057(6) -0.0494(4) 0.8251(4) 0.0585(15) Uani 1 1 d . . . . .
C10 C 0.2802(6) -0.1323(4) 0.8571(4) 0.0708(18) Uani 1 1 d . . . . .
H10 H 0.260924 -0.180883 0.821352 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3142(6) -0.0701(4) 0.9955(4) 0.0611(16) Uani 1 1 d . . . . .
H8 H 0.320377 -0.077345 1.053726 0.073 Uiso 1 1 calc R U . . .
C26 C 0.0616(6) 0.1192(4) 0.8184(4) 0.0552(15) Uani 1 1 d . . . . .
C4 C 0.4040(6) 0.1782(5) 1.1341(4) 0.0690(17) Uani 1 1 d . . . . .
H4 H 0.411623 0.181648 1.192720 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1087(6) 0.2131(4) 0.8186(4) 0.0586(15) Uani 1 1 d . . . . .
C5 C 0.3780(6) 0.0982(4) 1.0946(4) 0.0611(16) Uani 1 1 d . . . . .
H5 H 0.367312 0.046351 1.125653 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3696(6) 0.0880(4) 0.6384(3) 0.0652(17) Uani 1 1 d . . . . .
H13A H 0.456295 0.075640 0.655167 0.078 Uiso 1 1 calc R U . . .
H13B H 0.361594 0.152353 0.629839 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2838(6) -0.1417(4) 0.9419(4) 0.0699(18) Uani 1 1 d . . . . .
H9 H 0.265581 -0.197148 0.964490 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4188(6) 0.2537(4) 1.0864(4) 0.0676(17) Uani 1 1 d . . . . .
H3 H 0.434504 0.308919 1.112752 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3350(6) 0.0429(4) 0.5549(4) 0.0684(17) Uani 1 1 d D . . . .
C22 C 0.0301(6) -0.0262(5) 0.7564(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.042223 -0.067078 0.713866 0.096 Uiso 1 1 calc R U . . .
C1 C 0.4259(7) 0.3293(4) 0.9464(4) 0.0764(19) Uani 1 1 d . . . . .
H1A H 0.442286 0.380602 0.982389 0.115 Uiso 1 1 calc R U . . .
H1B H 0.493899 0.320283 0.913388 0.115 Uiso 1 1 calc R U . . .
H1C H 0.351557 0.339433 0.909457 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3206(6) -0.0322(4) 0.7327(4) 0.0645(17) Uani 1 1 d . . . . .
H12A H 0.403541 -0.049053 0.721520 0.077 Uiso 1 1 calc R U . . .
H12B H 0.262520 -0.069411 0.697802 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3701(7) -0.0429(5) 0.5384(5) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.415491 -0.076421 0.580159 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0832(6) 0.0584(4) 0.7548(4) 0.0626(16) Uani 1 1 d . . . . .
C25 C -0.0126(6) 0.0942(5) 0.8792(5) 0.0765(19) Uani 1 1 d . . . . .
H25 H -0.031655 0.136040 0.919224 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7008(7) 0.2115(5) 0.7759(5) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.756610 0.162658 0.790504 0.144 Uiso 1 1 calc R U . . .
H29B H 0.704251 0.227431 0.717753 0.144 Uiso 1 1 calc R U . . .
H29C H 0.724232 0.262461 0.810973 0.144 Uiso 1 1 calc R U . . .
C19 C 0.2662(8) 0.0867(5) 0.4915(4) 0.101(3) Uani 1 1 d D . . . .
H19 H 0.239145 0.144561 0.501763 0.121 Uiso 1 1 calc R U . . .
C23 C -0.0395(7) -0.0510(5) 0.8188(6) 0.098(3) Uani 1 1 d . . . . .
H23 H -0.073613 -0.108296 0.818606 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3381(8) -0.0798(6) 0.4599(5) 0.095(2) Uani 1 1 d . . . . .
H16 H 0.363370 -0.138060 0.449079 0.115 Uiso 1 1 calc R U . . .
C24 C -0.0593(7) 0.0081(5) 0.8817(5) 0.088(2) Uani 1 1 d . . . . .
H24 H -0.103750 -0.009618 0.925709 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2716(9) -0.0339(7) 0.3987(5) 0.102(3) Uani 1 1 d . . . . .
H17 H 0.251293 -0.060413 0.346174 0.122 Uiso 1 1 calc R U . . .
C18 C 0.2343(10) 0.0500(7) 0.4127(5) 0.123(3) Uani 1 1 d . . . . .
H18 H 0.188186 0.082591 0.370670 0.147 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 0.0033 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 N2 115.00(18) . . ?
O1 Ni1 O3 152.09(17) . . ?
N2 Ni1 O3 92.91(17) . . ?
O1 Ni1 O4 90.85(18) . . ?
N2 Ni1 O4 154.15(18) . . ?
O3 Ni1 O4 61.24(16) . . ?
O1 Ni1 N1 90.29(17) . . ?
N2 Ni1 N1 77.29(18) . . ?
O3 Ni1 N1 96.06(16) . . ?
O4 Ni1 N1 103.96(17) . . ?
O1 Ni1 N3 91.75(17) . . ?
N2 Ni1 N3 79.38(17) . . ?
O3 Ni1 N3 93.67(17) . . ?
O4 Ni1 N3 100.82(17) . . ?
N1 Ni1 N3 155.10(18) . . ?
O1 Ni1 C28 121.3(2) . . ?
N2 Ni1 C28 123.6(2) . . ?
O3 Ni1 C28 30.77(17) . . ?
O4 Ni1 C28 30.53(17) . . ?
N1 Ni1 C28 100.17(19) . . ?
N3 Ni1 C28 99.90(19) . . ?
C28 O3 Ni1 89.9(4) . . ?
C27 O1 Ni1 131.7(4) . . ?
C11 N2 C7 119.7(5) . . ?
C11 N2 Ni1 119.8(4) . . ?
C7 N2 Ni1 120.4(4) . . ?
C2 N1 C6 118.3(5) . . ?
C2 N1 Ni1 128.8(4) . . ?
C6 N1 Ni1 112.8(4) . . ?
C28 O4 Ni1 90.1(4) . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 C7 115.8(5) . . ?
C5 C6 C7 121.8(5) . . ?
N2 C7 C8 120.8(5) . . ?
N2 C7 C6 113.7(5) . . ?
C8 C7 C6 125.5(5) . . ?
C12 N3 C13 110.1(5) . . ?
C12 N3 C20 110.4(5) . . ?
C13 N3 C20 109.9(4) . . ?
C12 N3 Ni1 105.2(3) . . ?
C13 N3 Ni1 110.9(4) . . ?
C20 N3 Ni1 110.3(3) . . ?
C21 C20 N3 114.6(5) . . ?
C21 C20 H20A 108.6 . . ?
N3 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
N3 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O4 C28 O3 118.6(6) . . ?
O4 C28 C29 122.1(6) . . ?
O3 C28 C29 119.4(6) . . ?
O4 C28 Ni1 59.4(3) . . ?
O3 C28 Ni1 59.3(3) . . ?
C29 C28 Ni1 174.4(5) . . ?
N1 C2 C3 121.0(6) . . ?
N1 C2 C1 118.2(5) . . ?
C3 C2 C1 120.7(6) . . ?
N2 C11 C10 121.8(6) . . ?
N2 C11 C12 114.1(5) . . ?
C10 C11 C12 123.9(5) . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C7 C8 C9 118.1(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C25 C26 C21 119.5(6) . . ?
C25 C26 C27 118.6(6) . . ?
C21 C26 C27 121.7(6) . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O2 C27 O1 123.4(6) . . ?
O2 C27 C26 119.9(6) . . ?
O1 C27 C26 116.7(5) . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N3 C13 C14 118.0(5) . . ?
N3 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N3 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C19 C14 C15 116.6(6) . . ?
C19 C14 C13 120.8(6) . . ?
C15 C14 C13 122.6(6) . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C12 C11 111.6(5) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 C20 119.1(6) . . ?
C26 C21 C20 122.7(6) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C19 C18 123.6(7) . . ?
C14 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.0(8) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 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 1.974(4) . ?
Ni1 N2 1.983(4) . ?
Ni1 O3 2.120(4) . ?
Ni1 O4 2.121(4) . ?
Ni1 N1 2.176(5) . ?
Ni1 N3 2.213(5) . ?
Ni1 C28 2.465(6) . ?
O3 C28 1.261(7) . ?
O1 C27 1.290(7) . ?
N2 C11 1.336(7) . ?
N2 C7 1.357(6) . ?
N1 C2 1.349(7) . ?
N1 C6 1.350(7) . ?
O4 C28 1.252(7) . ?
C6 C5 1.390(8) . ?
C6 C7 1.469(8) . ?
C7 C8 1.378(7) . ?
N3 C12 1.478(7) . ?
N3 C13 1.487(7) . ?
N3 C20 1.499(7) . ?
O2 C27 1.227(7) . ?
C20 C21 1.498(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C28 C29 1.488(9) . ?
C2 C3 1.387(8) . ?
C2 C1 1.498(8) . ?
C11 C10 1.373(8) . ?
C11 C12 1.519(8) . ?
C10 C9 1.356(9) . ?
C10 H10 0.9300 . ?
C8 C9 1.382(8) . ?
C8 H8 0.9300 . ?
C26 C25 1.375(9) . ?
C26 C21 1.396(8) . ?
C26 C27 1.488(8) . ?
C4 C5 1.362(8) . ?
C4 C3 1.375(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C13 C14 1.502(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C14 C19 1.358(7) . ?
C14 C15 1.366(8) . ?
C22 C23 1.361(10) . ?
C22 C21 1.387(8) . ?
C22 H22 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 C16 1.377(10) . ?
C15 H15 0.9300 . ?
C25 C24 1.380(9) . ?
C25 H25 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C19 C18 1.379(10) . ?
C19 H19 0.9300 . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C16 C17 1.339(11) . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C17 C18 1.338(11) . ?
C17 H17 0.9300 . ?
C18 H18 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 C6 C5 -3.2(8) . . . . ?
Ni1 N1 C6 C5 179.0(4) . . . . ?
C2 N1 C6 C7 176.6(5) . . . . ?
Ni1 N1 C6 C7 -1.1(6) . . . . ?
C11 N2 C7 C8 -1.4(8) . . . . ?
Ni1 N2 C7 C8 -177.7(4) . . . . ?
C11 N2 C7 C6 177.3(5) . . . . ?
Ni1 N2 C7 C6 0.9(6) . . . . ?
N1 C6 C7 N2 0.2(7) . . . . ?
C5 C6 C7 N2 -179.9(5) . . . . ?
N1 C6 C7 C8 178.8(5) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C12 N3 C20 C21 58.9(6) . . . . ?
C13 N3 C20 C21 -179.5(5) . . . . ?
Ni1 N3 C20 C21 -57.0(6) . . . . ?
Ni1 O4 C28 O3 4.9(6) . . . . ?
Ni1 O4 C28 C29 -173.7(6) . . . . ?
Ni1 O3 C28 O4 -4.9(6) . . . . ?
Ni1 O3 C28 C29 173.8(6) . . . . ?
C6 N1 C2 C3 1.8(8) . . . . ?
Ni1 N1 C2 C3 179.1(4) . . . . ?
C6 N1 C2 C1 -177.6(5) . . . . ?
Ni1 N1 C2 C1 -0.2(8) . . . . ?
C7 N2 C11 C10 3.5(9) . . . . ?
Ni1 N2 C11 C10 179.9(5) . . . . ?
C7 N2 C11 C12 -171.4(5) . . . . ?
Ni1 N2 C11 C12 4.9(7) . . . . ?
N2 C11 C10 C9 -2.4(10) . . . . ?
C12 C11 C10 C9 172.1(6) . . . . ?
N2 C7 C8 C9 -1.8(9) . . . . ?
C6 C7 C8 C9 179.7(6) . . . . ?
Ni1 O1 C27 O2 158.8(4) . . . . ?
Ni1 O1 C27 C26 -20.4(8) . . . . ?
C25 C26 C27 O2 -44.4(8) . . . . ?
C21 C26 C27 O2 130.8(6) . . . . ?
C25 C26 C27 O1 134.9(6) . . . . ?
C21 C26 C27 O1 -49.9(8) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
N1 C6 C5 C4 2.2(9) . . . . ?
C7 C6 C5 C4 -177.6(5) . . . . ?
C12 N3 C13 C14 64.7(7) . . . . ?
C20 N3 C13 C14 -57.1(7) . . . . ?
Ni1 N3 C13 C14 -179.3(4) . . . . ?
C11 C10 C9 C8 -1.0(10) . . . . ?
C7 C8 C9 C10 3.0(10) . . . . ?
C5 C4 C3 C2 -1.6(10) . . . . ?
N1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C4 179.9(6) . . . . ?
N3 C13 C14 C19 102.3(8) . . . . ?
N3 C13 C14 C15 -77.7(8) . . . . ?
C13 N3 C12 C11 152.6(5) . . . . ?
C20 N3 C12 C11 -85.9(6) . . . . ?
Ni1 N3 C12 C11 33.1(6) . . . . ?
N2 C11 C12 N3 -27.4(7) . . . . ?
C10 C11 C12 N3 157.8(6) . . . . ?
C19 C14 C15 C16 1.6(11) . . . . ?
C13 C14 C15 C16 -178.4(6) . . . . ?
C23 C22 C21 C26 -1.2(10) . . . . ?
C23 C22 C21 C20 177.1(7) . . . . ?
C25 C26 C21 C22 -1.2(9) . . . . ?
C27 C26 C21 C22 -176.3(6) . . . . ?
C25 C26 C21 C20 -179.4(6) . . . . ?
C27 C26 C21 C20 5.4(9) . . . . ?
N3 C20 C21 C22 -92.8(7) . . . . ?
N3 C20 C21 C26 85.4(7) . . . . ?
C21 C26 C25 C24 4.5(10) . . . . ?
C27 C26 C25 C24 179.7(6) . . . . ?
C15 C14 C19 C18 -1.9(13) . . . . ?
C13 C14 C19 C18 178.2(8) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C14 C15 C16 C17 -0.8(12) . . . . ?
C22 C23 C24 C25 2.8(12) . . . . ?
C26 C25 C24 C23 -5.3(11) . . . . ?
C15 C16 C17 C18 0.0(14) . . . . ?
C16 C17 C18 C19 -0.1(15) . . . . ?
C14 C19 C18 C17 1.1(15) . . . . ?
