#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:22:11 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717352.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_7717352
loop_
_publ_author_name
'Payong, Jae Elise L.'
'Léonard, Nadia G'
'Anderson-Sanchez, Lauren M'
'Ziller, Joseph W.'
'Yang, Jenny Y.'
_publ_section_title
;
 Synthesis and anion binding properties of (thio)urea functionalized
 Ni(II)-salen complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              934
_journal_page_last               941
_journal_paper_doi               10.1039/d4dt02683g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C40 H50 N6 Ni O8'
_chemical_formula_weight         801.57
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.9687(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.663(3)
_cell_length_b                   7.1548(8)
_cell_length_c                   25.033(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.45
_cell_volume                     3872.7(8)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.536
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+2.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7289
_reflns_number_total             9623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02683g2.cif
_cod_data_source_block           jyy285
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717351--7717355.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717352
_shelx_shelxl_version_number     2014/7
_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   0.856
_shelx_estimated_absorpt_t_max   0.936
_exptl_absorpt_special_details
; 
Reflections not merged 
52637 Corrected reflections written to file jyy285s.hkl 
Estimated minimum and maximum transmission:  0.6246  0.8017 
The ratio (0.7791) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.1500 
Lambda/2 correction factor = 0.00150 
;
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 0.72171(2) 0.78030(4) 0.26985(2) 0.01047(8) Uani 1 1 d . . . . .
O1 O 0.69393(7) 0.7448(2) 0.32776(6) 0.0144(3) Uani 1 1 d . . . . .
O2 O 0.63942(7) 0.8126(2) 0.22288(6) 0.0142(3) Uani 1 1 d . . . . .
O3 O 0.59933(8) 0.5531(2) 0.45608(7) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.41892(7) 0.8868(3) 0.12255(7) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.80461(8) 0.7822(2) 0.32107(8) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.74591(8) 0.7811(2) 0.20798(8) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.63290(9) 0.5914(3) 0.38322(8) 0.0160(4) Uani 1 1 d . . . . .
H3 H 0.6226(12) 0.596(4) 0.3479(12) 0.021(7) Uiso 1 1 d . . . . .
N4 N 0.53384(9) 0.4976(3) 0.36047(8) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.5347(12) 0.465(4) 0.3287(11) 0.019(7) Uiso 1 1 d . . . . .
N5 N 0.52240(9) 0.8817(3) 0.18056(9) 0.0218(5) Uani 1 1 d . . . . .
H5 H 0.5466(13) 0.884(4) 0.2130(12) 0.023(7) Uiso 1 1 d . . . . .
N6 N 0.45354(9) 0.8999(3) 0.22245(9) 0.0215(4) Uani 1 1 d . . . . .
H6 H 0.4851(13) 0.896(4) 0.2529(12) 0.022(7) Uiso 1 1 d . . . . .
C1 C 0.72799(10) 0.7028(3) 0.38326(9) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.69546(10) 0.6322(3) 0.41611(9) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.72619(11) 0.5999(3) 0.47551(9) 0.0170(5) Uani 1 1 d . . . . .
H3A H 0.7040 0.5575 0.4974 0.020 Uiso 1 1 calc R U . . .
C4 C 0.78963(11) 0.6298(3) 0.50304(9) 0.0192(5) Uani 1 1 d . . . . .
H4A H 0.8104 0.6107 0.5440 0.023 Uiso 1 1 calc R U . . .
C5 C 0.82246(11) 0.6862(3) 0.47178(9) 0.0177(5) Uani 1 1 d . . . . .
H5A H 0.8660 0.7004 0.4912 0.021 Uiso 1 1 calc R U . . .
C6 C 0.79265(10) 0.7239(3) 0.41091(9) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.82919(10) 0.7745(3) 0.37806(9) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.89729(10) 0.8138(3) 0.41124(10) 0.0192(5) Uani 1 1 d . . . . .
H8A H 0.9103 0.9095 0.3906 0.029 Uiso 1 1 calc R U . . .
H8B H 0.9209 0.6989 0.4141 0.029 Uiso 1 1 calc R U . . .
H8C H 0.9049 0.8585 0.4506 0.029 Uiso 1 1 calc R U . . .
C9 C 0.84459(10) 0.8270(3) 0.29040(10) 0.0163(4) Uani 1 1 d . . . . .
H9A H 0.8852 0.7650 0.3102 0.020 Uiso 1 1 calc R U . . .
H9B H 0.8515 0.9636 0.2911 0.020 Uiso 1 1 calc R U . . .
C10 C 0.81362(10) 0.7601(3) 0.22827(10) 0.0154(4) Uani 1 1 d . . . . .
H10A H 0.8284 0.8342 0.2030 0.019 Uiso 1 1 calc R U . . .
H10B H 0.8241 0.6273 0.2259 0.019 Uiso 1 1 calc R U . . .
C11 C 0.71119(11) 0.7659(3) 0.15219(9) 0.0140(4) Uani 1 1 d . . . . .
C12 C 0.73943(11) 0.7170(3) 0.10956(10) 0.0189(5) Uani 1 1 d . . . . .
H12A H 0.7816 0.6707 0.1311 0.028 Uiso 1 1 calc R U . . .
H12B H 0.7404 0.8285 0.0873 0.028 Uiso 1 1 calc R U . . .
H12C H 0.7145 0.6199 0.0827 0.028 Uiso 1 1 calc R U . . .
C13 C 0.64456(10) 0.7932(3) 0.12865(9) 0.0130(4) Uani 1 1 d . . . . .
C14 C 0.60936(11) 0.7960(3) 0.06718(9) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.6297 0.7787 0.0418 0.020 Uiso 1 1 calc R U . . .
C15 C 0.54702(11) 0.8229(3) 0.04400(9) 0.0192(5) Uani 1 1 d . . . . .
H15 H 0.5246 0.8220 0.0028 0.023 Uiso 1 1 calc R U . . .
C16 C 0.51556(11) 0.8517(3) 0.07997(9) 0.0191(5) Uani 1 1 d . . . . .
H16 H 0.4721 0.8709 0.0633 0.023 Uiso 1 1 calc R U . . .
C17 C 0.54798(10) 0.8522(3) 0.13989(9) 0.0161(4) Uani 1 1 d . . . . .
C18 C 0.61313(10) 0.8195(3) 0.16544(9) 0.0132(4) Uani 1 1 d . . . . .
C19 C 0.58928(10) 0.5469(3) 0.40433(9) 0.0141(4) Uani 1 1 d . . . . .
C20 C 0.48233(10) 0.4278(3) 0.36865(9) 0.0149(4) Uani 1 1 d . . . . .
C21 C 0.44214(11) 0.3122(3) 0.32500(10) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.4512 0.2806 0.2925 0.023 Uiso 1 1 calc R U . . .
C22 C 0.38921(11) 0.2429(3) 0.32842(11) 0.0223(5) Uani 1 1 d . . . . .
H22 H 0.3618 0.1659 0.2980 0.027 Uiso 1 1 calc R U . . .
C23 C 0.37604(11) 0.2856(4) 0.37603(10) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.3402 0.2357 0.3790 0.027 Uiso 1 1 calc R U . . .
C24 C 0.41560(12) 0.4016(4) 0.41933(10) 0.0227(5) Uani 1 1 d . . . . .
H24 H 0.4067 0.4314 0.4521 0.027 Uiso 1 1 calc R U . . .
C25 C 0.46811(11) 0.4752(3) 0.41560(10) 0.0186(5) Uani 1 1 d . . . . .
H25 H 0.4942 0.5577 0.4450 0.022 Uiso 1 1 calc R U . . .
C26 C 0.46131(11) 0.8889(3) 0.17084(9) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.39762(11) 0.8762(3) 0.22884(10) 0.0199(5) Uani 1 1 d . . . . .
C28 C 0.40014(13) 0.7962(3) 0.28011(12) 0.0271(5) Uani 1 1 d . . . . .
H28 H 0.4390 0.7592 0.3093 0.032 Uiso 1 1 calc R U . . .
C29 C 0.34702(15) 0.7694(4) 0.28939(15) 0.0380(7) Uani 1 1 d . . . . .
H29 H 0.3494 0.7127 0.3245 0.046 Uiso 1 1 calc R U . . .
C30 C 0.29071(14) 0.8247(4) 0.24766(16) 0.0417(8) Uani 1 1 d . . . . .
H30 H 0.2540 0.8066 0.2538 0.050 Uiso 1 1 calc R U . . .
C31 C 0.28792(13) 0.9066(4) 0.19691(13) 0.0353(7) Uani 1 1 d . . . . .
H31 H 0.2490 0.9459 0.1684 0.042 Uiso 1 1 calc R U . . .
C32 C 0.34060(11) 0.9331(4) 0.18640(11) 0.0240(5) Uani 1 1 d . . . . .
H32 H 0.3379 0.9889 0.1510 0.029 Uiso 1 1 calc R U . . .
O5 O 0.59454(10) 1.0489(3) 0.41842(8) 0.0406(5) Uani 1 1 d . . . . .
C33 C 0.65460(13) 1.0901(4) 0.46197(11) 0.0300(6) Uani 1 1 d . . . . .
H33A H 0.6665 1.2200 0.4576 0.036 Uiso 1 1 calc R U . . .
H33B H 0.6857 1.0040 0.4586 0.036 Uiso 1 1 calc R U . . .
C34 C 0.65074(16) 1.0655(6) 0.52000(13) 0.0530(9) Uani 1 1 d . . . . .
H34A H 0.6766 1.1588 0.5488 0.064 Uiso 1 1 calc R U . . .
H34B H 0.6639 0.9384 0.5358 0.064 Uiso 1 1 calc R U . . .
C35 C 0.58256(14) 1.0963(4) 0.50532(11) 0.0355(7) Uani 1 1 d . . . . .
H35A H 0.5697 1.0321 0.5336 0.043 Uiso 1 1 calc R U . . .
H35B H 0.5726 1.2310 0.5043 0.043 Uiso 1 1 calc R U . . .
C36 C 0.55291(13) 1.0103(4) 0.44587(12) 0.0309(6) Uani 1 1 d . . . . .
H36A H 0.5477 0.8739 0.4488 0.037 Uiso 1 1 calc R U . . .
H36B H 0.5119 1.0668 0.4233 0.037 Uiso 1 1 calc R U . . .
O6 O 0.44839(13) 0.4010(5) 0.16119(10) 0.0765(9) Uani 1 1 d . . . . .
C37 C 0.43716(18) 0.3837(5) 0.10163(14) 0.0524(9) Uani 1 1 d . . . . .
H37A H 0.4588 0.2728 0.0954 0.063 Uiso 1 1 calc R U . . .
H37B H 0.4520 0.4961 0.0882 0.063 Uiso 1 1 calc R U . . .
C38 C 0.36866(16) 0.3633(5) 0.06889(12) 0.0454(8) Uani 1 1 d . . . . .
H38A H 0.3568 0.2301 0.0612 0.054 Uiso 1 1 calc R U . . .
H38B H 0.3538 0.4314 0.0312 0.054 Uiso 1 1 calc R U . . .
C39 C 0.34296(15) 0.4482(5) 0.10943(13) 0.0432(8) Uani 1 1 d . . . . .
H39A H 0.3363 0.5842 0.1027 0.052 Uiso 1 1 calc R U . . .
H39B H 0.3035 0.3882 0.1046 0.052 Uiso 1 1 calc R U . . .
C40 C 0.39264(16) 0.4086(4) 0.16861(12) 0.0391(7) Uani 1 1 d . . . . .
H40A H 0.3943 0.5089 0.1965 0.047 Uiso 1 1 calc R U . . .
H40B H 0.3848 0.2881 0.1838 0.047 Uiso 1 1 calc R U . . .
O7 O 0.58528(8) 0.9751(2) 0.30908(7) 0.0219(4) Uani 1 1 d D . . . .
H7A H 0.5864(9) 0.991(4) 0.3432(3) 0.033 Uiso 1 1 d D U . . .
H7B H 0.6186(6) 0.916(3) 0.3156(7) 0.033 Uiso 1 1 d D U . . .
O8 O 0.55244(9) 0.3545(3) 0.26169(7) 0.0287(4) Uani 1 1 d D . . . .
H8D H 0.5225(9) 0.347(3) 0.2283(6) 0.043 Uiso 1 1 d D U . . .
H8E H 0.5617(12) 0.2407(9) 0.2708(10) 0.043 Uiso 1 1 d D 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
O2 Ni1 O1 84.05(7) . . ?
O2 Ni1 N2 94.12(7) . . ?
O1 Ni1 N2 171.72(7) . . ?
O2 Ni1 N1 171.81(7) . . ?
O1 Ni1 N1 94.15(7) . . ?
N2 Ni1 N1 88.78(8) . . ?
C1 O1 Ni1 126.73(13) . . ?
C18 O2 Ni1 127.78(14) . . ?
C7 N1 C9 118.85(18) . . ?
C7 N1 Ni1 129.16(15) . . ?
C9 N1 Ni1 111.29(13) . . ?
C11 N2 C10 118.83(18) . . ?
C11 N2 Ni1 128.20(15) . . ?
C10 N2 Ni1 111.81(13) . . ?
C19 N3 C2 126.96(18) . . ?
C19 N4 C20 125.33(19) . . ?
C26 N5 C17 128.1(2) . . ?
C26 N6 C27 126.1(2) . . ?
O1 C1 C6 124.54(19) . . ?
O1 C1 C2 116.31(18) . . ?
C6 C1 C2 119.16(19) . . ?
C3 C2 N3 124.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
N3 C2 C1 115.03(18) . . ?
C2 C3 C4 119.8(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 121.3(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 121.57(18) . . ?
C5 C6 C7 120.1(2) . . ?
N1 C7 C6 121.54(19) . . ?
N1 C7 C8 119.74(19) . . ?
C6 C7 C8 118.70(18) . . ?
N1 C9 C10 108.85(17) . . ?
N2 C10 C9 109.14(17) . . ?
N2 C11 C13 121.99(19) . . ?
N2 C11 C12 120.5(2) . . ?
C13 C11 C12 117.52(18) . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 C11 121.67(18) . . ?
C14 C13 C11 120.17(19) . . ?
C15 C14 C13 121.3(2) . . ?
C14 C15 C16 121.0(2) . . ?
C17 C16 C15 119.6(2) . . ?
C16 C17 N5 125.4(2) . . ?
C16 C17 C18 120.6(2) . . ?
N5 C17 C18 114.04(19) . . ?
O2 C18 C13 124.6(2) . . ?
O2 C18 C17 116.15(19) . . ?
C13 C18 C17 119.25(19) . . ?
O3 C19 N4 124.8(2) . . ?
O3 C19 N3 123.2(2) . . ?
N4 C19 N3 112.04(18) . . ?
C25 C20 C21 119.1(2) . . ?
C25 C20 N4 123.9(2) . . ?
C21 C20 N4 116.92(19) . . ?
C22 C21 C20 120.8(2) . . ?
C21 C22 C23 120.1(2) . . ?
C22 C23 C24 119.3(2) . . ?
C23 C24 C25 121.0(2) . . ?
C24 C25 C20 119.7(2) . . ?
O4 C26 N5 124.2(2) . . ?
O4 C26 N6 124.1(2) . . ?
N5 C26 N6 111.69(19) . . ?
C28 C27 C32 119.3(2) . . ?
C28 C27 N6 117.9(2) . . ?
C32 C27 N6 122.8(2) . . ?
C29 C28 C27 120.9(3) . . ?
C30 C29 C28 119.9(3) . . ?
C29 C30 C31 119.5(3) . . ?
C30 C31 C32 121.6(3) . . ?
C31 C32 C27 118.7(3) . . ?
C33 O5 C36 109.7(2) . . ?
O5 C33 C34 106.4(2) . . ?
C33 C34 C35 103.0(2) . . ?
C36 C35 C34 101.8(2) . . ?
O5 C36 C35 105.1(2) . . ?
C40 O6 C37 111.1(3) . . ?
O6 C37 C38 106.5(3) . . ?
C37 C38 C39 103.6(2) . . ?
C40 C39 C38 102.8(3) . . ?
O6 C40 C39 106.2(2) . . ?
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 O2 1.8349(15) . ?
Ni1 O1 1.8363(15) . ?
Ni1 N2 1.8569(17) . ?
Ni1 N1 1.8571(18) . ?
O1 C1 1.327(2) . ?
O2 C18 1.316(2) . ?
O3 C19 1.219(2) . ?
O4 C26 1.218(3) . ?
N1 C7 1.305(3) . ?
N1 C9 1.476(3) . ?
N2 C11 1.306(3) . ?
N2 C10 1.479(3) . ?
N3 C19 1.375(3) . ?
N3 C2 1.402(3) . ?
N4 C19 1.371(3) . ?
N4 C20 1.407(3) . ?
N5 C26 1.366(3) . ?
N5 C17 1.396(3) . ?
N6 C26 1.379(3) . ?
N6 C27 1.406(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.369(3) . ?
C5 C6 1.421(3) . ?
C6 C7 1.460(3) . ?
C7 C8 1.509(3) . ?
C9 C10 1.503(3) . ?
C11 C13 1.455(3) . ?
C11 C12 1.513(3) . ?
C13 C18 1.412(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.362(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.428(3) . ?
C20 C25 1.390(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.384(4) . ?
C24 C25 1.387(3) . ?
C27 C28 1.384(3) . ?
C27 C32 1.397(3) . ?
C28 C29 1.381(4) . ?
C29 C30 1.376(5) . ?
C30 C31 1.376(4) . ?
C31 C32 1.387(4) . ?
O5 C33 1.427(3) . ?
O5 C36 1.438(3) . ?
C33 C34 1.503(4) . ?
C34 C35 1.518(4) . ?
C35 C36 1.496(4) . ?
O6 C40 1.406(4) . ?
O6 C37 1.410(4) . ?
C37 C38 1.497(5) . ?
C38 C39 1.507(4) . ?
C39 C40 1.497(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O8 0.82(3) 2.73(3) 3.324(3) 130(2) .
N4 H4 O8 0.84(3) 2.05(3) 2.871(3) 168(3) .
N5 H5 O7 0.78(3) 2.29(3) 3.020(3) 156(3) .
N6 H6 O7 0.82(3) 2.28(3) 3.036(3) 152(2) .
C4 H4A O4 0.95 2.52 3.300(3) 139.2 4_676
C24 H24 O3 0.95 2.36 3.294(3) 166.5 3_666
O7 H7B O1 0.8500(10) 2.081(4) 2.927(2) 173(2) .
O7 H7A O5 0.8500(10) 1.861(4) 2.708(2) 174(3) .
O8 H8D O6 0.8501(10) 1.911(7) 2.733(3) 162(2) .
O8 H8E O7 0.8502(10) 2.099(6) 2.938(3) 169(3) 1_545
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
O2 Ni1 O1 C1 177.74(17) . . . . ?
N1 Ni1 O1 C1 -10.28(17) . . . . ?
O1 Ni1 O2 C18 -168.27(17) . . . . ?
N2 Ni1 O2 C18 3.62(18) . . . . ?
O1 Ni1 N1 C7 -4.5(2) . . . . ?
N2 Ni1 N1 C7 -176.73(19) . . . . ?
O1 Ni1 N1 C9 -174.61(14) . . . . ?
N2 Ni1 N1 C9 13.15(14) . . . . ?
O2 Ni1 N2 C11 -13.50(19) . . . . ?
N1 Ni1 N2 C11 174.17(19) . . . . ?
O2 Ni1 N2 C10 179.10(14) . . . . ?
N1 Ni1 N2 C10 6.77(14) . . . . ?
Ni1 O1 C1 C6 16.9(3) . . . . ?
Ni1 O1 C1 C2 -163.34(14) . . . . ?
C19 N3 C2 C3 12.9(4) . . . . ?
C19 N3 C2 C1 -170.4(2) . . . . ?
O1 C1 C2 C3 -174.34(19) . . . . ?
C6 C1 C2 C3 5.4(3) . . . . ?
O1 C1 C2 N3 8.7(3) . . . . ?
C6 C1 C2 N3 -171.47(19) . . . . ?
N3 C2 C3 C4 174.2(2) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
O1 C1 C6 C5 175.4(2) . . . . ?
C2 C1 C6 C5 -4.3(3) . . . . ?
O1 C1 C6 C7 -7.5(3) . . . . ?
C2 C1 C6 C7 172.8(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 -176.8(2) . . . . ?
C9 N1 C7 C6 -177.64(19) . . . . ?
Ni1 N1 C7 C6 12.9(3) . . . . ?
C9 N1 C7 C8 0.8(3) . . . . ?
Ni1 N1 C7 C8 -168.68(15) . . . . ?
C1 C6 C7 N1 -7.6(3) . . . . ?
C5 C6 C7 N1 169.4(2) . . . . ?
C1 C6 C7 C8 173.9(2) . . . . ?
C5 C6 C7 C8 -9.0(3) . . . . ?
C7 N1 C9 C10 159.34(19) . . . . ?
Ni1 N1 C9 C10 -29.4(2) . . . . ?
C11 N2 C10 C9 166.76(19) . . . . ?
Ni1 N2 C10 C9 -24.5(2) . . . . ?
N1 C9 C10 N2 34.2(2) . . . . ?
C10 N2 C11 C13 -177.18(18) . . . . ?
Ni1 N2 C11 C13 16.2(3) . . . . ?
C10 N2 C11 C12 3.4(3) . . . . ?
Ni1 N2 C11 C12 -163.25(16) . . . . ?
N2 C11 C13 C18 -6.3(3) . . . . ?
C12 C11 C13 C18 173.13(19) . . . . ?
N2 C11 C13 C14 173.0(2) . . . . ?
C12 C11 C13 C14 -7.6(3) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C11 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 N5 179.1(2) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C26 N5 C17 C16 10.1(4) . . . . ?
C26 N5 C17 C18 -169.4(2) . . . . ?
Ni1 O2 C18 C13 3.3(3) . . . . ?
Ni1 O2 C18 C17 -178.03(14) . . . . ?
C14 C13 C18 O2 177.09(19) . . . . ?
C11 C13 C18 O2 -3.6(3) . . . . ?
C14 C13 C18 C17 -1.5(3) . . . . ?
C11 C13 C18 C17 177.80(19) . . . . ?
C16 C17 C18 O2 -176.5(2) . . . . ?
N5 C17 C18 O2 3.1(3) . . . . ?
C16 C17 C18 C13 2.3(3) . . . . ?
N5 C17 C18 C13 -178.2(2) . . . . ?
C20 N4 C19 O3 -7.2(4) . . . . ?
C20 N4 C19 N3 173.5(2) . . . . ?
C2 N3 C19 O3 6.4(4) . . . . ?
C2 N3 C19 N4 -174.2(2) . . . . ?
C19 N4 C20 C25 30.9(3) . . . . ?
C19 N4 C20 C21 -152.6(2) . . . . ?
C25 C20 C21 C22 -0.9(3) . . . . ?
N4 C20 C21 C22 -177.6(2) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C20 -1.9(4) . . . . ?
C21 C20 C25 C24 2.3(3) . . . . ?
N4 C20 C25 C24 178.8(2) . . . . ?
C17 N5 C26 O4 -7.0(4) . . . . ?
C17 N5 C26 N6 173.3(2) . . . . ?
C27 N6 C26 O4 12.4(4) . . . . ?
C27 N6 C26 N5 -167.9(2) . . . . ?
C26 N6 C27 C28 146.8(2) . . . . ?
C26 N6 C27 C32 -34.5(4) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
N6 C27 C28 C29 179.8(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
N6 C27 C32 C31 -179.0(2) . . . . ?
C36 O5 C33 C34 3.2(3) . . . . ?
O5 C33 C34 C35 -24.8(3) . . . . ?
C33 C34 C35 C36 36.0(3) . . . . ?
C33 O5 C36 C35 20.3(3) . . . . ?
C34 C35 C36 O5 -34.7(3) . . . . ?
C40 O6 C37 C38 -4.8(4) . . . . ?
O6 C37 C38 C39 22.6(4) . . . . ?
C37 C38 C39 C40 -30.7(3) . . . . ?
C37 O6 C40 C39 -15.2(4) . . . . ?
C38 C39 C40 O6 28.5(3) . . . . ?
