#------------------------------------------------------------------------------
#$Date: 2023-05-25 01:53:19 +0300 (Thu, 25 May 2023) $
#$Revision: 283992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713151.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_7713151
loop_
_publ_author_name
'Benedet, Mattia'
'Barreca, Davide'
'Fois, Ettore'
'Seraglia, Roberta'
'Tabacchi, Gloria'
'Roverso, Marco'
'Pagot, Gioele'
'Invernizzi, Cristiano'
'Gasparotto, Alberto'
'Heidecker, Alexandra'
'Pöthig, Alexander'
'Callone, Emanuela'
'Dirè, Sandra'
'Bogialli, Sara'
'Di Noto, Vito'
'Maccato, Chiara'
_publ_section_title
;
 Interplay between coordination sphere engineering and properties of
 nickel diketonate-diamine complexes as vapor phase precursors for the
 growth of NiO thin films
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01282D
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H54 N2 Ni O4'
_chemical_formula_sum            'C28 H54 N2 Ni O4'
_chemical_formula_weight         541.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.966(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9651(7)
_cell_length_b                   18.8124(15)
_cell_length_c                   17.0424(13)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3962
_cell_measurement_theta_min      2.3171
_cell_volume                     3187.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124158
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0411
_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)+(0.0502P)²+4.0820P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                6016
_reflns_number_total             6273
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3dt01282d2.cif
_cod_data_source_block           mo_barda3_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713151
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.28539(2) 0.61321(2) 0.69554(2) 1.000 0.0177(1) d . . .
O1 O Uani 0.36780(14) 0.67670(7) 0.77902(8) 1.000 0.0228(4) d . . .
O2 O Uani 0.37527(14) 0.67047(7) 0.61351(8) 1.000 0.0216(4) d . . .
O3 O Uani 0.21160(13) 0.55416(8) 0.78178(8) 1.000 0.0240(4) d . . .
O4 O Uani 0.44586(14) 0.54891(7) 0.69757(8) 1.000 0.0252(4) d . . .
N1 N Uani 0.10658(19) 0.67916(11) 0.68559(12) 1.000 0.0365(6) d U . .
N2 N Uani 0.1803(2) 0.55110(11) 0.60472(11) 1.000 0.0360(6) d U . .
C1 C Uani 0.5262(2) 0.73245(11) 0.70265(12) 1.000 0.0256(6) d . . .
C1_1 C Uani 0.4667(2) 0.71773(10) 0.77273(10) 1.000 0.0263(6) d DU . .
C2 C Uani 0.4117(2) 0.49010(11) 0.81712(12) 1.000 0.0271(6) d . . .
C2_1 C Uani 0.5166(2) 0.75070(12) 0.85235(12) 1.000 0.0440(7) d DU . .
C3 C Uani 0.4860(2) 0.50777(11) 0.75273(12) 1.000 0.0267(6) d . . .
C3_1 C Uani 0.6173(3) 0.80995(14) 0.84355(15) 1.000 0.0579(10) d DU . .
C4 C Uani 0.0449(3) 0.68696(19) 0.7611(2) 1.000 0.0641(10) d U . .
C4_1 C Uani 0.5766(4) 0.69260(15) 0.90535(16) 1.000 0.0907(16) d DU . .
C5 C Uani 0.1344(3) 0.74994(15) 0.6570(2) 1.000 0.0525(9) d U . .
C5_1 C Uani 0.3934(3) 0.78213(18) 0.89093(18) 1.000 0.0804(14) d DU . .
C6 C Uani 0.0057(4) 0.6368(3) 0.6392(3) 0.697(5) 0.0507(11) d DUP A 3
C1_2 C Uani 0.48051(17) 0.70855(9) 0.62861(10) 1.000 0.0210(5) d DU . .
C6A C Uani 0.0414(10) 0.6534(4) 0.6036(7) 0.303(5) 0.0509(11) d DUP A 4
C7 C Uani 0.0688(4) 0.6008(3) 0.5744(2) 0.697(5) 0.0503(11) d DUP A 3
C2_2 C Uani 0.55777(19) 0.72432(10) 0.55506(11) 1.000 0.0272(6) d DU . .
C7A C Uani 0.0426(10) 0.5751(4) 0.6018(7) 0.303(5) 0.0509(11) d DUP A 4
C8 C Uani 0.1389(4) 0.48286(17) 0.63337(18) 1.000 0.0711(10) d U . .
C3_2 C Uani 0.6163(2) 0.65408(10) 0.52726(14) 1.000 0.0422(8) d DU . .
C9 C Uani 0.2578(3) 0.54079(18) 0.53667(16) 1.000 0.0575(10) d U . .
C4_2 C Uani 0.6704(2) 0.77751(11) 0.57128(13) 1.000 0.0355(7) d DU . .
C5_2 C Uani 0.4584(2) 0.75336(13) 0.49007(11) 1.000 0.0416(8) d DU . .
C1_3 C Uani 0.28324(19) 0.51263(10) 0.82824(10) 1.000 0.0242(5) d DU . .
C2_3 C Uani 0.2083(2) 0.48834(11) 0.89975(11) 1.000 0.0316(6) d DU . .
C3_3 C Uani 0.2934(2) 0.43987(13) 0.95488(13) 1.000 0.0493(9) d DU . .
C4_3 C Uani 0.0818(2) 0.44818(15) 0.87006(16) 1.000 0.0596(10) d DU . .
C5_3 C Uani 0.1698(3) 0.55436(13) 0.94544(15) 1.000 0.0635(10) d DU . .
C1_4 C Uani 0.6374(7) 0.4824(4) 0.7506(4) 0.635(17) 0.0312(17) d DUP B 1
C2_4 C Uani 0.6786(16) 0.4203(5) 0.8051(4) 0.635(17) 0.035(2) d DUP B 1
C3_4 C Uani 0.7274(5) 0.5464(3) 0.7725(6) 0.635(17) 0.060(2) d DP B 1
C4_4 C Uani 0.6545(9) 0.4608(5) 0.6659(3) 0.635(17) 0.065(3) d DP B 1
C1_5 C Uani 0.6080(13) 0.4677(7) 0.7349(6) 0.365(17) 0.036(3) d DUP B 2
C2_5 C Uani 0.582(2) 0.4207(10) 0.6620(7) 0.365(17) 0.084(5) d DP B 2
C3_5 C Uani 0.656(3) 0.4206(11) 0.8048(9) 0.365(17) 0.055(5) d DUP B 2
C4_5 C Uani 0.7158(11) 0.5222(8) 0.7198(14) 0.365(17) 0.085(7) d DP B 2
H1 H Uiso 0.60458 0.76131 0.70602 1.000 0.0310 c RU . .
H6AB H Uiso -0.03387 0.60107 0.67345 0.697(5) 0.0610 c RUP A 3
H2 H Uiso 0.45392 0.46005 0.85627 1.000 0.0330 c RU . .
H7AC H Uiso -0.00038 0.57336 0.54285 0.697(5) 0.0600 c RUP A 3
H6AA H Uiso -0.05219 0.67097 0.59595 0.303(5) 0.0610 c RUP A 4
H6AC H Uiso 0.09302 0.67238 0.56068 0.303(5) 0.0610 c RUP A 4
H4A H Uiso -0.03931 0.71369 0.75304 1.000 0.0960 c RU . .
H4B H Uiso 0.10679 0.71257 0.79836 1.000 0.0960 c RU . .
H4C H Uiso 0.02624 0.63983 0.78230 1.000 0.0960 c RU . .
H7AA H Uiso -0.00235 0.55599 0.64737 0.303(5) 0.0610 c RUP A 4
H5A H Uiso 0.05074 0.77741 0.65173 1.000 0.0790 c RU . .
H5B H Uiso 0.17260 0.74646 0.60569 1.000 0.0790 c RU . .
H5C H Uiso 0.19879 0.77375 0.69437 1.000 0.0790 c RU . .
H7AB H Uiso -0.00660 0.55780 0.55306 0.303(5) 0.0610 c RUP A 4
H6A H Uiso -0.06757 0.66821 0.61755 0.697(5) 0.0610 c RUP A 3
H3A_1 H Uiso 0.63924 0.83212 0.89487 1.000 0.0870 c RU . .
H7A H Uiso 0.10606 0.63689 0.53969 0.697(5) 0.0600 c RUP A 3
H3B_1 H Uiso 0.57852 0.84565 0.80674 1.000 0.0870 c RU . .
H8A H Uiso 0.08016 0.45935 0.59280 1.000 0.1060 c RU A 4
H8B H Uiso 0.09004 0.48962 0.68076 1.000 0.1060 c RU A 4
H8C H Uiso 0.21845 0.45328 0.64599 1.000 0.1060 c RU A 4
H3C_1 H Uiso 0.69931 0.79043 0.82333 1.000 0.0870 c RU . .
H9A H Uiso 0.20510 0.51283 0.49701 1.000 0.0860 c RU . .
H9B H Uiso 0.34128 0.51545 0.55251 1.000 0.0860 c RU . .
H9C H Uiso 0.27952 0.58712 0.51449 1.000 0.0860 c RU . .
H4A_1 H Uiso 0.60298 0.71250 0.95728 1.000 0.1360 c RU . .
H4B_1 H Uiso 0.65584 0.67269 0.88238 1.000 0.1360 c RU . .
H4C_1 H Uiso 0.50971 0.65503 0.91069 1.000 0.1360 c RU . .
H5A_1 H Uiso 0.42192 0.80094 0.94306 1.000 0.1210 c RU . .
H5B_1 H Uiso 0.32602 0.74479 0.89621 1.000 0.1210 c RU . .
H5C_1 H Uiso 0.35423 0.82054 0.85792 1.000 0.1210 c RU . .
H3A_2 H Uiso 0.66151 0.66219 0.47880 1.000 0.0630 c RU . .
H3B_2 H Uiso 0.54348 0.61954 0.51717 1.000 0.0630 c RU . .
H3C_2 H Uiso 0.68117 0.63559 0.56805 1.000 0.0630 c RU . .
H4A_2 H Uiso 0.71518 0.78639 0.52280 1.000 0.0530 c RU . .
H4B_2 H Uiso 0.73574 0.75841 0.61149 1.000 0.0530 c RU . .
H4C_2 H Uiso 0.63329 0.82213 0.59005 1.000 0.0530 c RU . .
H5A_2 H Uiso 0.50592 0.76234 0.44258 1.000 0.0620 c RU . .
H5B_2 H Uiso 0.41911 0.79781 0.50778 1.000 0.0620 c RU . .
H5C_2 H Uiso 0.38682 0.71847 0.47833 1.000 0.0620 c RU . .
H3A_3 H Uiso 0.24147 0.42591 0.99915 1.000 0.0740 c RU . .
H3B_3 H Uiso 0.37477 0.46521 0.97471 1.000 0.0740 c RU . .
H3C_3 H Uiso 0.31884 0.39732 0.92622 1.000 0.0740 c RU . .
H4A_3 H Uiso 0.03234 0.43309 0.91493 1.000 0.0900 c RU . .
H4B_3 H Uiso 0.10717 0.40630 0.84026 1.000 0.0900 c RU . .
H4C_3 H Uiso 0.02468 0.47934 0.83594 1.000 0.0900 c RU . .
H5A_3 H Uiso 0.12546 0.53985 0.99246 1.000 0.0950 c RU . .
H5B_3 H Uiso 0.10815 0.58385 0.91204 1.000 0.0950 c RU . .
H5C_3 H Uiso 0.25094 0.58170 0.96112 1.000 0.0950 c RU . .
H2A_4 H Uiso 0.61941 0.37962 0.79275 0.635(17) 0.0520 c RUP B 1
H2B_4 H Uiso 0.67077 0.43462 0.85990 0.635(17) 0.0520 c RUP B 1
H2C_4 H Uiso 0.77185 0.40693 0.79760 0.635(17) 0.0520 c RUP B 1
H3A_4 H Uiso 0.82174 0.53356 0.76739 0.635(17) 0.0900 c RUP B 1
H3B_4 H Uiso 0.71516 0.56049 0.82686 0.635(17) 0.0900 c RUP B 1
H3C_4 H Uiso 0.70298 0.58616 0.73713 0.635(17) 0.0900 c RUP B 1
H4A_4 H Uiso 0.62702 0.50013 0.63076 0.635(17) 0.0980 c RUP B 1
H4B_4 H Uiso 0.59846 0.41907 0.65270 0.635(17) 0.0980 c RUP B 1
H4C_4 H Uiso 0.74905 0.44912 0.65978 0.635(17) 0.0980 c RUP B 1
H2A_5 H Uiso 0.54737 0.45005 0.61755 0.365(17) 0.1250 c RUP B 2
H2B_5 H Uiso 0.51572 0.38412 0.67266 0.365(17) 0.1250 c RUP B 2
H2C_5 H Uiso 0.66619 0.39802 0.64911 0.365(17) 0.1250 c RUP B 2
H3A_5 H Uiso 0.58535 0.38597 0.81480 0.365(17) 0.0820 c RUP B 2
H3B_5 H Uiso 0.67406 0.45029 0.85155 0.365(17) 0.0820 c RUP B 2
H3C_5 H Uiso 0.73780 0.39548 0.79269 0.365(17) 0.0820 c RUP B 2
H4A_5 H Uiso 0.79798 0.49763 0.70647 0.365(17) 0.1270 c RUP B 2
H4B_5 H Uiso 0.73497 0.55098 0.76715 0.365(17) 0.1270 c RUP B 2
H4C_5 H Uiso 0.68406 0.55300 0.67604 0.365(17) 0.1270 c RUP B 2
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'
Ni Ni 0.3393 1.1124 ' 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 89.65(6) . . . yes
O1 Ni1 O3 87.88(6) . . . yes
O1 Ni1 O4 93.47(6) . . . yes
O1 Ni1 N1 90.50(7) . . . yes
O1 Ni1 N2 174.65(7) . . . yes
O2 Ni1 O3 175.06(6) . . . yes
O2 Ni1 O4 86.70(6) . . . yes
O2 Ni1 N1 92.41(7) . . . yes
O2 Ni1 N2 90.50(7) . . . yes
O3 Ni1 O4 89.18(6) . . . yes
O3 Ni1 N1 91.89(7) . . . yes
O3 Ni1 N2 92.36(7) . . . yes
O4 Ni1 N1 175.92(7) . . . yes
O4 Ni1 N2 91.88(7) . . . yes
N1 Ni1 N2 84.15(8) . . . yes
Ni1 O1 C1_1 126.31(12) . . . yes
Ni1 O2 C1_2 123.67(12) . . . yes
Ni1 O3 C1_3 124.38(12) . . . yes
Ni1 O4 C3 126.51(13) . . . yes
Ni1 N1 C4 112.30(17) . . . yes
Ni1 N1 C5 112.10(16) . . . yes
Ni1 N1 C6 105.1(2) . . . yes
Ni1 N1 C6A 100.3(3) . . . yes
C4 N1 C5 107.7(2) . . . yes
C4 N1 C6 102.3(3) . . . yes
C4 N1 C6A 129.4(4) . . . yes
C5 N1 C6 117.2(3) . . . yes
C5 N1 C6A 93.5(4) . . . yes
Ni1 N2 C7 102.7(2) . . . yes
Ni1 N2 C8 112.07(16) . . . yes
Ni1 N2 C9 112.84(16) . . . yes
Ni1 N2 C7A 105.6(4) . . . yes
C7 N2 C8 116.4(3) . . . yes
C7 N2 C9 103.2(2) . . . yes
C8 N2 C9 109.4(2) . . . yes
C7A N2 C8 89.8(4) . . . yes
C7A N2 C9 124.9(5) . . . yes
C1_1 C1 C1_2 125.56(18) . . . no
O1 C1_1 C1 125.01(17) . . . yes
O1 C1_1 C2_1 112.16(16) . . . yes
C1 C1_1 C2_1 122.83(18) . . . no
C3 C2 C1_3 125.51(19) . . . no
C1_1 C2_1 C3_1 112.60(18) . . . no
C1_1 C2_1 C4_1 108.93(19) . . . no
C1_1 C2_1 C5_1 108.06(18) . . . no
C3_1 C2_1 C4_1 110.7(2) . . . no
C3_1 C2_1 C5_1 108.1(2) . . . no
C4_1 C2_1 C5_1 108.3(2) . . . no
O4 C3 C2 124.75(19) . . . yes
O4 C3 C1_4 114.9(3) . . . yes
O4 C3 C1_5 112.5(5) . . . yes
C2 C3 C1_4 120.0(3) . . . no
C2 C3 C1_5 121.6(5) . . . no
N1 C6 C7 109.9(3) . . . yes
O2 C1_2 C1 125.23(17) . . . yes
O2 C1_2 C2_2 113.04(15) . . . yes
C1 C1_2 C2_2 121.71(16) . . . no
N1 C6A C7A 108.8(8) . . . yes
N2 C7 C6 111.7(3) . . . yes
C1_2 C2_2 C4_2 112.55(16) . . . no
C1_2 C2_2 C5_2 108.74(15) . . . no
C1_2 C2_2 C3_2 107.88(15) . . . no
C3_2 C2_2 C5_2 108.92(17) . . . no
C4_2 C2_2 C5_2 109.24(16) . . . no
C3_2 C2_2 C4_2 109.45(16) . . . no
N2 C7A C6A 108.7(7) . . . yes
C2 C1_3 C2_3 121.63(17) . . . no
O3 C1_3 C2_3 112.73(16) . . . yes
O3 C1_3 C2 125.64(17) . . . yes
C1_3 C2_3 C4_3 108.59(17) . . . no
C1_3 C2_3 C3_3 112.66(16) . . . no
C3_3 C2_3 C5_3 108.70(17) . . . no
C1_3 C2_3 C5_3 108.31(17) . . . no
C3_3 C2_3 C4_3 108.66(18) . . . no
C4_3 C2_3 C5_3 109.91(19) . . . no
C3 C1_4 C3_4 107.5(5) . . . no
C3 C1_4 C4_4 105.8(5) . . . no
C2_4 C1_4 C4_4 109.2(7) . . . no
C3_4 C1_4 C4_4 109.8(7) . . . no
C2_4 C1_4 C3_4 108.9(7) . . . no
C3 C1_4 C2_4 115.6(7) . . . no
C3 C1_5 C2_5 111.4(11) . . . no
C3 C1_5 C3_5 110.6(12) . . . no
C3 C1_5 C4_5 107.0(10) . . . no
C2_5 C1_5 C3_5 108.8(12) . . . no
C2_5 C1_5 C4_5 109.5(13) . . . no
C3_5 C1_5 C4_5 109.6(15) . . . no
C1_1 C1 H1 117.00 . . . no
C1_2 C1 H1 117.00 . . . no
C3 C2 H2 117.00 . . . no
C1_3 C2 H2 117.00 . . . no
C2_1 C3_1 H3A_1 109.00 . . . no
C2_1 C3_1 H3B_1 109.00 . . . no
C2_1 C3_1 H3C_1 109.00 . . . no
H3A_1 C3_1 H3B_1 109.00 . . . no
H3A_1 C3_1 H3C_1 109.00 . . . no
H3B_1 C3_1 H3C_1 109.00 . . . no
N1 C4 H4A 110.00 . . . no
N1 C4 H4B 109.00 . . . no
N1 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C2_1 C4_1 H4A_1 109.00 . . . no
C2_1 C4_1 H4B_1 109.00 . . . no
C2_1 C4_1 H4C_1 109.00 . . . no
H4A_1 C4_1 H4B_1 109.00 . . . no
H4A_1 C4_1 H4C_1 109.00 . . . no
H4B_1 C4_1 H4C_1 109.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
N1 C5 H5C 109.00 . . . no
H5A C5 H5B 110.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C2_1 C5_1 H5A_1 110.00 . . . no
C2_1 C5_1 H5B_1 109.00 . . . no
C2_1 C5_1 H5C_1 109.00 . . . no
H5A_1 C5_1 H5B_1 109.00 . . . no
H5A_1 C5_1 H5C_1 109.00 . . . no
H5B_1 C5_1 H5C_1 109.00 . . . no
N1 C6 H6AB 110.00 . . . no
N1 C6 H6A 110.00 . . . no
C7 C6 H6AB 110.00 . . . no
C7 C6 H6A 110.00 . . . no
H6AB C6 H6A 108.00 . . . no
C7A C6A H6AA 110.00 . . . no
N1 C6A H6AA 110.00 . . . no
N1 C6A H6AC 110.00 . . . no
C7A C6A H6AC 110.00 . . . no
H6AA C6A H6AC 108.00 . . . no
N2 C7 H7AC 109.00 . . . no
C6 C7 H7AC 109.00 . . . no
C6 C7 H7A 109.00 . . . no
N2 C7 H7A 109.00 . . . no
H7AC C7 H7A 108.00 . . . no
N2 C7A H7AA 110.00 . . . no
N2 C7A H7AB 110.00 . . . no
C6A C7A H7AA 110.00 . . . no
C6A C7A H7AB 110.00 . . . no
H7AA C7A H7AB 108.00 . . . no
N2 C8 H8A 109.00 . . . no
N2 C8 H8B 109.00 . . . no
N2 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C2_2 C3_2 H3A_2 109.00 . . . no
C2_2 C3_2 H3B_2 109.00 . . . no
C2_2 C3_2 H3C_2 109.00 . . . no
H3A_2 C3_2 H3B_2 109.00 . . . no
H3B_2 C3_2 H3C_2 109.00 . . . no
H3A_2 C3_2 H3C_2 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
N2 C9 H9C 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N2 C9 H9A 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C2_2 C4_2 H4A_2 109.00 . . . no
C2_2 C4_2 H4B_2 109.00 . . . no
H4A_2 C4_2 H4C_2 109.00 . . . no
H4B_2 C4_2 H4C_2 109.00 . . . no
C2_2 C4_2 H4C_2 110.00 . . . no
H4A_2 C4_2 H4B_2 109.00 . . . no
C2_2 C5_2 H5C_2 109.00 . . . no
C2_2 C5_2 H5A_2 109.00 . . . no
C2_2 C5_2 H5B_2 109.00 . . . no
H5B_2 C5_2 H5C_2 110.00 . . . no
H5A_2 C5_2 H5B_2 109.00 . . . no
H5A_2 C5_2 H5C_2 109.00 . . . no
C2_3 C3_3 H3B_3 109.00 . . . no
H3A_3 C3_3 H3C_3 109.00 . . . no
C2_3 C3_3 H3C_3 109.00 . . . no
H3A_3 C3_3 H3B_3 109.00 . . . no
C2_3 C3_3 H3A_3 110.00 . . . no
H3B_3 C3_3 H3C_3 109.00 . . . no
C2_3 C4_3 H4B_3 109.00 . . . no
C2_3 C4_3 H4C_3 109.00 . . . no
C2_3 C4_3 H4A_3 109.00 . . . no
H4A_3 C4_3 H4C_3 109.00 . . . no
H4B_3 C4_3 H4C_3 109.00 . . . no
H4A_3 C4_3 H4B_3 109.00 . . . no
H5A_3 C5_3 H5B_3 109.00 . . . no
H5A_3 C5_3 H5C_3 109.00 . . . no
H5B_3 C5_3 H5C_3 109.00 . . . no
C2_3 C5_3 H5A_3 109.00 . . . no
C2_3 C5_3 H5B_3 109.00 . . . no
C2_3 C5_3 H5C_3 110.00 . . . no
C1_4 C2_4 H2A_4 109.00 . . . no
C1_4 C2_4 H2B_4 109.00 . . . no
C1_4 C2_4 H2C_4 110.00 . . . no
H2B_4 C2_4 H2C_4 109.00 . . . no
H2A_4 C2_4 H2B_4 109.00 . . . no
H2A_4 C2_4 H2C_4 109.00 . . . no
C1_4 C3_4 H3A_4 109.00 . . . no
H3A_4 C3_4 H3B_4 109.00 . . . no
C1_4 C3_4 H3B_4 110.00 . . . no
C1_4 C3_4 H3C_4 109.00 . . . no
H3B_4 C3_4 H3C_4 109.00 . . . no
H3A_4 C3_4 H3C_4 109.00 . . . no
C1_4 C4_4 H4C_4 109.00 . . . no
C1_4 C4_4 H4B_4 109.00 . . . no
H4B_4 C4_4 H4C_4 109.00 . . . no
H4A_4 C4_4 H4B_4 110.00 . . . no
H4A_4 C4_4 H4C_4 110.00 . . . no
C1_4 C4_4 H4A_4 110.00 . . . no
C1_5 C2_5 H2A_5 109.00 . . . no
C1_5 C2_5 H2B_5 109.00 . . . no
C1_5 C2_5 H2C_5 109.00 . . . no
H2A_5 C2_5 H2B_5 109.00 . . . no
H2A_5 C2_5 H2C_5 109.00 . . . no
H2B_5 C2_5 H2C_5 110.00 . . . no
C1_5 C3_5 H3A_5 109.00 . . . no
C1_5 C3_5 H3B_5 109.00 . . . no
C1_5 C3_5 H3C_5 110.00 . . . no
H3A_5 C3_5 H3B_5 109.00 . . . no
H3A_5 C3_5 H3C_5 110.00 . . . no
H3B_5 C3_5 H3C_5 110.00 . . . no
C1_5 C4_5 H4A_5 109.00 . . . no
C1_5 C4_5 H4B_5 109.00 . . . no
C1_5 C4_5 H4C_5 109.00 . . . no
H4A_5 C4_5 H4B_5 109.00 . . . no
H4A_5 C4_5 H4C_5 109.00 . . . no
H4B_5 C4_5 H4C_5 110.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9908(14) . . yes
Ni1 O2 2.0224(14) . . yes
Ni1 O3 2.0210(14) . . yes
Ni1 O4 2.0035(14) . . yes
Ni1 N1 2.168(2) . . yes
Ni1 N2 2.153(2) . . yes
O1 C1_1 1.262(2) . . yes
O2 C1_2 1.281(2) . . yes
O3 C1_3 1.292(2) . . yes
O4 C3 1.261(2) . . yes
N1 C4 1.471(4) . . yes
N1 C5 1.451(4) . . yes
N1 C6 1.470(5) . . yes
N1 C6A 1.576(11) . . yes
N2 C7 1.515(5) . . yes
N2 C8 1.444(4) . . yes
N2 C9 1.450(3) . . yes
N2 C7A 1.442(10) . . yes
C1 C1_1 1.397(3) . . no
C1 C1_2 1.386(3) . . no
C1_1 C2_1 1.543(3) . . no
C2 C3 1.406(3) . . no
C2 C1_3 1.374(3) . . no
C2_1 C3_1 1.514(4) . . no
C2_1 C4_1 1.514(4) . . no
C2_1 C5_1 1.550(4) . . no
C3 C1_4 1.585(7) . . no
C3 C1_5 1.480(13) . . no
C6 C7 1.473(6) . . no
C1_2 C2_2 1.545(3) . . no
C6A C7A 1.473(11) . . no
C2_2 C4_2 1.515(3) . . no
C2_2 C5_2 1.534(3) . . no
C2_2 C3_2 1.533(3) . . no
C1_3 C2_3 1.542(3) . . no
C2_3 C4_3 1.526(3) . . no
C2_3 C5_3 1.529(3) . . no
C2_3 C3_3 1.524(3) . . no
C1_4 C3_4 1.532(9) . . no
C1_4 C4_4 1.521(9) . . no
C1_4 C2_4 1.531(12) . . no
C1_5 C2_5 1.532(18) . . no
C1_5 C3_5 1.53(2) . . no
C1_5 C4_5 1.520(19) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C3_1 H3A_1 0.9800 . . no
C3_1 H3B_1 0.9800 . . no
C3_1 H3C_1 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C4_1 H4A_1 0.9800 . . no
C4_1 H4B_1 0.9800 . . no
C4_1 H4C_1 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C5_1 H5A_1 0.9800 . . no
C5_1 H5B_1 0.9800 . . no
C5_1 H5C_1 0.9800 . . no
C6 H6AB 0.9900 . . no
C6 H6A 0.9900 . . no
C6A H6AA 0.9900 . . no
C6A H6AC 0.9900 . . no
C7 H7AC 0.9900 . . no
C7 H7A 0.9900 . . no
C7A H7AA 0.9900 . . no
C7A H7AB 0.9900 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C3_2 H3C_2 0.9800 . . no
C3_2 H3B_2 0.9800 . . no
C3_2 H3A_2 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9A 0.9800 . . no
C4_2 H4A_2 0.9800 . . no
C4_2 H4B_2 0.9800 . . no
C4_2 H4C_2 0.9800 . . no
C5_2 H5A_2 0.9800 . . no
C5_2 H5B_2 0.9800 . . no
C5_2 H5C_2 0.9800 . . no
C3_3 H3B_3 0.9800 . . no
C3_3 H3C_3 0.9800 . . no
C3_3 H3A_3 0.9800 . . no
C4_3 H4C_3 0.9800 . . no
C4_3 H4A_3 0.9800 . . no
C4_3 H4B_3 0.9800 . . no
C5_3 H5B_3 0.9800 . . no
C5_3 H5C_3 0.9800 . . no
C5_3 H5A_3 0.9800 . . no
C2_4 H2A_4 0.9800 . . no
C2_4 H2B_4 0.9800 . . no
C2_4 H2C_4 0.9800 . . no
C3_4 H3A_4 0.9800 . . no
C3_4 H3B_4 0.9800 . . no
C3_4 H3C_4 0.9800 . . no
C4_4 H4B_4 0.9800 . . no
C4_4 H4C_4 0.9800 . . no
C4_4 H4A_4 0.9800 . . no
C2_5 H2A_5 0.9800 . . no
C2_5 H2B_5 0.9800 . . no
C2_5 H2C_5 0.9800 . . no
C3_5 H3A_5 0.9800 . . no
C3_5 H3B_5 0.9800 . . no
C3_5 H3C_5 0.9800 . . no
C4_5 H4A_5 0.9800 . . no
C4_5 H4B_5 0.9800 . . no
C4_5 H4C_5 0.9800 . . no
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
_geom_hbond_publ_flag
C4 H4C O3 0.9800 2.4500 3.007(4) 116.00 . yes
C5 H5B O2 0.9800 2.4700 2.965(3) 111.00 . yes
C8 H8B O3 0.9800 2.3700 2.910(3) 114.00 . yes
C9 H9C O2 0.9800 2.4500 2.971(3) 113.00 . yes
C4_4 H4A_4 O4 0.9800 2.3800 2.742(9) 101.00 . yes
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_1 -17.97(16) . . . . no
O3 Ni1 O1 C1_1 157.75(16) . . . . no
O4 Ni1 O1 C1_1 68.70(16) . . . . no
N1 Ni1 O1 C1_1 -110.37(16) . . . . no
O1 Ni1 O2 C1_2 22.84(14) . . . . no
O4 Ni1 O2 C1_2 -70.66(14) . . . . no
N1 Ni1 O2 C1_2 113.33(14) . . . . no
N2 Ni1 O2 C1_2 -162.51(14) . . . . no
O1 Ni1 O3 C1_3 -73.27(15) . . . . no
O4 Ni1 O3 C1_3 20.24(15) . . . . no
N1 Ni1 O3 C1_3 -163.70(15) . . . . no
N2 Ni1 O3 C1_3 112.08(15) . . . . no
O1 Ni1 O4 C3 68.47(16) . . . . no
O2 Ni1 O4 C3 157.92(16) . . . . no
O3 Ni1 O4 C3 -19.35(16) . . . . no
N2 Ni1 O4 C3 -111.69(16) . . . . no
O1 Ni1 N1 C4 -56.43(18) . . . . no
O1 Ni1 N1 C5 64.92(18) . . . . no
O1 Ni1 N1 C6 -166.8(2) . . . . no
O2 Ni1 N1 C4 -146.10(18) . . . . no
O2 Ni1 N1 C5 -24.76(19) . . . . no
O2 Ni1 N1 C6 103.5(2) . . . . no
O3 Ni1 N1 C4 31.46(18) . . . . no
O3 Ni1 N1 C5 152.81(18) . . . . no
O3 Ni1 N1 C6 -78.9(2) . . . . no
N2 Ni1 N1 C4 123.64(19) . . . . no
N2 Ni1 N1 C5 -115.01(19) . . . . no
N2 Ni1 N1 C6 13.2(2) . . . . no
O2 Ni1 N2 C7 -77.15(18) . . . . no
O2 Ni1 N2 C8 157.3(2) . . . . no
O2 Ni1 N2 C9 33.24(18) . . . . no
O3 Ni1 N2 C7 106.88(18) . . . . no
O3 Ni1 N2 C8 -18.7(2) . . . . no
O3 Ni1 N2 C9 -142.73(18) . . . . no
O4 Ni1 N2 C7 -163.87(18) . . . . no
O4 Ni1 N2 C8 70.5(2) . . . . no
O4 Ni1 N2 C9 -53.47(18) . . . . no
N1 Ni1 N2 C7 15.22(18) . . . . no
N1 Ni1 N2 C8 -110.4(2) . . . . no
N1 Ni1 N2 C9 125.61(19) . . . . no
Ni1 O1 C1_1 C1 8.3(3) . . . . no
Ni1 O1 C1_1 C2_1 -171.62(12) . . . . no
Ni1 O2 C1_2 C2_2 159.17(11) . . . . no
Ni1 O2 C1_2 C1 -19.0(2) . . . . no
Ni1 O3 C1_3 C2 -14.6(3) . . . . no
Ni1 O3 C1_3 C2_3 166.44(12) . . . . no
Ni1 O4 C3 C1_4 -161.3(3) . . . . no
Ni1 O4 C3 C2 12.0(3) . . . . no
Ni1 N1 C6 C7 -41.1(4) . . . . no
C4 N1 C6 C7 -158.5(4) . . . . no
C5 N1 C6 C7 84.0(4) . . . . no
C9 N2 C7 C6 -161.0(4) . . . . no
C8 N2 C7 C6 79.3(4) . . . . no
Ni1 N2 C7 C6 -43.5(4) . . . . no
C1_2 C1 C1_1 O1 4.9(3) . . . . no
C1_1 C1 C1_2 O2 1.4(3) . . . . no
C1_2 C1 C1_1 C2_1 -175.24(19) . . . . no
C1_1 C1 C1_2 C2_2 -176.60(18) . . . . no
C1 C1_1 C2_1 C5_1 130.1(2) . . . . no
C1 C1_1 C2_1 C3_1 10.7(3) . . . . no
O1 C1_1 C2_1 C4_1 67.5(2) . . . . no
O1 C1_1 C2_1 C3_1 -169.36(19) . . . . no
O1 C1_1 C2_1 C5_1 -50.0(2) . . . . no
C1 C1_1 C2_1 C4_1 -112.5(2) . . . . no
C1_3 C2 C3 O4 2.5(3) . . . . no
C3 C2 C1_3 C2_3 178.03(19) . . . . no
C3 C2 C1_3 O3 -0.9(3) . . . . no
C1_3 C2 C3 C1_4 175.6(3) . . . . no
C2 C3 C1_4 C3_4 -102.4(6) . . . . no
O4 C3 C1_4 C4_4 -45.9(6) . . . . no
O4 C3 C1_4 C3_4 71.4(6) . . . . no
C2 C3 C1_4 C4_4 140.4(5) . . . . no
O4 C3 C1_4 C2_4 -166.9(5) . . . . no
C2 C3 C1_4 C2_4 19.4(7) . . . . no
N1 C6 C7 N2 60.3(5) . . . . no
C1 C1_2 C2_2 C4_2 -9.7(2) . . . . no
C1 C1_2 C2_2 C5_2 -130.91(19) . . . . no
O2 C1_2 C2_2 C3_2 -67.12(19) . . . . no
O2 C1_2 C2_2 C4_2 172.04(16) . . . . no
O2 C1_2 C2_2 C5_2 50.9(2) . . . . no
C1 C1_2 C2_2 C3_2 111.1(2) . . . . no
O3 C1_3 C2_3 C3_3 -179.50(17) . . . . no
O3 C1_3 C2_3 C4_3 60.1(2) . . . . no
O3 C1_3 C2_3 C5_3 -59.2(2) . . . . no
C2 C1_3 C2_3 C3_3 1.5(3) . . . . no
C2 C1_3 C2_3 C4_3 -119.0(2) . . . . no
C2 C1_3 C2_3 C5_3 121.7(2) . . . . no
