#------------------------------------------------------------------------------
#$Date: 2023-08-02 02:01:52 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713624.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_7713624
loop_
_publ_author_name
'Xu, Vivian'
'Pandey, Bedraj'
'Jayawardhena, J. P. I. Dulmini'
'Krause, Jeanette A.'
'Guan, Hairong'
_publ_section_title
;
 The curious cases of tetrahydrosalen-type ligands interacting with
 Ni(II): structures and ligand-based oxidation reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02023A
_journal_year                    2023
_chemical_formula_moiety         'C44 H46 N4 O4 Ni,C H Cl3'
_chemical_formula_sum            'C45 H47 Cl3 N4 Ni O4'
_chemical_formula_weight         872.92
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.362(2)
_cell_angle_beta                 92.6794(18)
_cell_angle_gamma                96.6847(18)
_cell_formula_units_Z            4
_cell_length_a                   8.7410(4)
_cell_length_b                   20.9370(13)
_cell_length_c                   23.4276(14)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.28
_cell_volume                     4112.5(4)
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2018.7.2 (Bruker, 2018)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II'
_diffrn_measurement_method       'ω-φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            221560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         1.996
_diffrn_source                   'Incoatec Mo-microfocus 3.0'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         20498
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0424
_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)+(0.0386P)²+3.9910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15926
_reflns_number_total             20498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02023a2.cif
_cod_data_source_block           NiHsalophan-Me2_chloroform
_cod_database_code               7713624
_shelx_shelxl_version_number     2017/1
_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   0.872
_shelx_estimated_absorpt_t_max   0.987
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 0.38390(3) 0.69004(2) 0.21598(2) 0.01631(6) Uani 1 1 d . . . . .
O1A O 0.56556(15) 0.63687(7) 0.22527(6) 0.0202(3) Uani 1 1 d . . . . .
O2A O 0.20002(15) 0.74284(7) 0.20762(6) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.576(3) 0.6004(12) 0.2806(11) 0.025 Uiso 1 1 d . U . . .
O3A O 0.5744(2) 0.58230(9) 0.31003(8) 0.0388(4) Uani 1 1 d . . . . .
O4A O 0.17928(19) 0.79695(8) 0.12281(7) 0.0331(4) Uani 1 1 d . . . . .
H6 H 0.179(3) 0.7784(14) 0.1507(12) 0.040 Uiso 1 1 d . U . . .
N1A N 0.54645(18) 0.76812(8) 0.20484(8) 0.0197(3) Uani 1 1 d . . . . .
H1 H 0.527(3) 0.7778(12) 0.1709(11) 0.024 Uiso 1 1 d . U . . .
N2A N 0.42008(19) 0.74660(8) 0.30579(7) 0.0196(3) Uani 1 1 d . . . . .
H2 H 0.328(3) 0.7485(11) 0.3195(10) 0.023 Uiso 1 1 d . U . . .
N3A N 0.22394(18) 0.61130(8) 0.22683(7) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.243(3) 0.6007(11) 0.2591(11) 0.022 Uiso 1 1 d . U . . .
N4A N 0.34899(19) 0.63429(8) 0.12605(7) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.441(3) 0.6345(12) 0.1141(10) 0.024 Uiso 1 1 d . U . . .
C1A C 0.6588(2) 0.62908(10) 0.18072(8) 0.0207(4) Uani 1 1 d . . . . .
C2A C 0.6863(2) 0.56536(11) 0.14878(9) 0.0262(4) Uani 1 1 d . . . . .
C3A C 0.7738(2) 0.56088(13) 0.09980(10) 0.0333(5) Uani 1 1 d . . . . .
H3A H 0.791252 0.518244 0.077369 0.040 Uiso 1 1 calc R U . . .
C4A C 0.8358(2) 0.61673(14) 0.08308(10) 0.0352(5) Uani 1 1 d . . . . .
H4A H 0.892526 0.612160 0.049013 0.042 Uiso 1 1 calc R U . . .
C5A C 0.8146(2) 0.67953(13) 0.11626(10) 0.0301(5) Uani 1 1 d . . . . .
H5A H 0.859651 0.718050 0.105613 0.036 Uiso 1 1 calc R U . . .
C6A C 0.7273(2) 0.68599(11) 0.16523(9) 0.0222(4) Uani 1 1 d . . . . .
C7A C 0.7107(2) 0.75260(10) 0.20504(10) 0.0235(4) Uani 1 1 d . . . . .
H7A H 0.776793 0.787477 0.192379 0.028 Uiso 1 1 calc R U . . .
H7B H 0.748027 0.753803 0.245891 0.028 Uiso 1 1 calc R U . . .
C8A C 0.5326(2) 0.82541(10) 0.25275(9) 0.0225(4) Uani 1 1 d . . . . .
C9A C 0.5761(2) 0.89016(11) 0.24859(11) 0.0289(5) Uani 1 1 d . . . . .
H9A H 0.616068 0.897909 0.213536 0.035 Uiso 1 1 calc R U . . .
C10A C 0.5606(3) 0.94332(11) 0.29611(11) 0.0333(5) Uani 1 1 d . . . . .
H10A H 0.589952 0.987511 0.293320 0.040 Uiso 1 1 calc R U . . .
C11A C 0.5031(3) 0.93272(11) 0.34715(11) 0.0348(5) Uani 1 1 d . . . . .
H11A H 0.493200 0.969406 0.379411 0.042 Uiso 1 1 calc R U . . .
C12A C 0.4596(3) 0.86796(11) 0.35135(10) 0.0293(5) Uani 1 1 d . . . . .
H12A H 0.420060 0.860481 0.386561 0.035 Uiso 1 1 calc R U . . .
C13A C 0.4738(2) 0.81446(10) 0.30422(9) 0.0224(4) Uani 1 1 d . . . . .
C14A C 0.5165(2) 0.72183(10) 0.34801(9) 0.0235(4) Uani 1 1 d . . . . .
H14A H 0.548395 0.758028 0.384163 0.028 Uiso 1 1 calc R U . . .
H14B H 0.610798 0.707623 0.329659 0.028 Uiso 1 1 calc R U . . .
C15A C 0.4251(2) 0.66405(11) 0.36395(9) 0.0235(4) Uani 1 1 d . . . . .
C16A C 0.3022(3) 0.67589(13) 0.39960(10) 0.0334(5) Uani 1 1 d . . . . .
H16A H 0.277254 0.719902 0.412458 0.040 Uiso 1 1 calc R U . . .
C17A C 0.2164(3) 0.62501(16) 0.41651(12) 0.0453(7) Uani 1 1 d . . . . .
H17A H 0.132370 0.633814 0.440267 0.054 Uiso 1 1 calc R U . . .
C18A C 0.2541(3) 0.56106(15) 0.39852(12) 0.0453(7) Uani 1 1 d . . . . .
H18A H 0.196618 0.526329 0.411084 0.054 Uiso 1 1 calc R U . . .
C19A C 0.3732(3) 0.54648(12) 0.36270(10) 0.0341(5) Uani 1 1 d . . . . .
C20A C 0.4588(2) 0.59857(11) 0.34450(9) 0.0256(4) Uani 1 1 d . . . . .
C21A C 0.6265(3) 0.50457(11) 0.16836(11) 0.0324(5) Uani 1 1 d . . . . .
H21A H 0.520825 0.507890 0.179954 0.049 Uiso 1 1 calc R U . . .
H21B H 0.692893 0.501361 0.202143 0.049 Uiso 1 1 calc R U . . .
H21C H 0.626691 0.464857 0.135756 0.049 Uiso 1 1 calc R U . . .
C22A C 0.4146(4) 0.47718(13) 0.34277(13) 0.0509(7) Uani 1 1 d . . . . .
H22A H 0.516193 0.475302 0.361338 0.076 Uiso 1 1 calc R U . . .
H22B H 0.417574 0.465003 0.299693 0.076 Uiso 1 1 calc R U . . .
H22C H 0.336906 0.446012 0.354266 0.076 Uiso 1 1 calc R U . . .
C23A C 0.1092(2) 0.74994(10) 0.25271(9) 0.0199(4) Uani 1 1 d . . . . .
C24A C 0.0792(2) 0.81320(10) 0.28517(9) 0.0238(4) Uani 1 1 d . . . . .
C25A C -0.0032(2) 0.81682(11) 0.33503(10) 0.0304(5) Uani 1 1 d . . . . .
H25A H -0.021443 0.859225 0.357707 0.036 Uiso 1 1 calc R U . . .
C26A C -0.0598(2) 0.76071(12) 0.35279(10) 0.0308(5) Uani 1 1 d . . . . .
H26A H -0.112001 0.764911 0.387927 0.037 Uiso 1 1 calc R U . . .
C27A C -0.0392(2) 0.69836(11) 0.31868(9) 0.0260(4) Uani 1 1 d . . . . .
H27A H -0.081879 0.659530 0.329382 0.031 Uiso 1 1 calc R U . . .
C28A C 0.0439(2) 0.69260(10) 0.26884(9) 0.0204(4) Uani 1 1 d . . . . .
C29A C 0.0595(2) 0.62651(10) 0.22817(9) 0.0202(4) Uani 1 1 d . . . . .
H29A H 0.019887 0.625802 0.187708 0.024 Uiso 1 1 calc R U . . .
H29B H -0.005020 0.591236 0.240879 0.024 Uiso 1 1 calc R U . . .
C30A C 0.2356(2) 0.55439(10) 0.17792(9) 0.0200(4) Uani 1 1 d . . . . .
C31A C 0.1911(2) 0.48983(10) 0.18137(10) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.153019 0.481751 0.216602 0.030 Uiso 1 1 calc R U . . .
C32A C 0.2023(2) 0.43690(11) 0.13297(11) 0.0310(5) Uani 1 1 d . . . . .
H32A H 0.172197 0.392601 0.135333 0.037 Uiso 1 1 calc R U . . .
C33A C 0.2570(3) 0.44835(11) 0.08136(11) 0.0334(5) Uani 1 1 d . . . . .
H33A H 0.263550 0.412044 0.048328 0.040 Uiso 1 1 calc R U . . .
C34A C 0.3021(3) 0.51313(11) 0.07808(10) 0.0291(5) Uani 1 1 d . . . . .
H34A H 0.339759 0.521077 0.042743 0.035 Uiso 1 1 calc R U . . .
C35A C 0.2924(2) 0.56639(10) 0.12640(9) 0.0219(4) Uani 1 1 d . . . . .
C36A C 0.2562(2) 0.66104(11) 0.08396(9) 0.0241(4) Uani 1 1 d . . . . .
H36A H 0.158996 0.673207 0.101104 0.029 Uiso 1 1 calc R U . . .
H36B H 0.229201 0.626316 0.046449 0.029 Uiso 1 1 calc R U . . .
C37A C 0.3471(2) 0.72134(11) 0.07183(9) 0.0249(4) Uani 1 1 d . . . . .
C38A C 0.4766(3) 0.71317(13) 0.03958(10) 0.0334(5) Uani 1 1 d . . . . .
H38A H 0.506005 0.670020 0.025987 0.040 Uiso 1 1 calc R U . . .
C39A C 0.5633(3) 0.76728(15) 0.02705(12) 0.0429(6) Uani 1 1 d . . . . .
H39A H 0.651848 0.761241 0.005323 0.051 Uiso 1 1 calc R U . . .
C40A C 0.5197(3) 0.82999(15) 0.04641(12) 0.0436(7) Uani 1 1 d . . . . .
H40A H 0.578514 0.866810 0.037358 0.052 Uiso 1 1 calc R U . . .
C41A C 0.3915(3) 0.84024(12) 0.07888(10) 0.0348(5) Uani 1 1 d . . . . .
C42A C 0.3051(2) 0.78520(11) 0.09189(9) 0.0270(4) Uani 1 1 d . . . . .
C43A C 0.1320(3) 0.87446(11) 0.26499(11) 0.0317(5) Uani 1 1 d . . . . .
H43A H 0.240366 0.874607 0.255999 0.048 Uiso 1 1 calc R U . . .
H43B H 0.121634 0.914167 0.296374 0.048 Uiso 1 1 calc R U . . .
H43C H 0.068254 0.874495 0.229452 0.048 Uiso 1 1 calc R U . . .
C44A C 0.3443(4) 0.90838(13) 0.10076(13) 0.0501(7) Uani 1 1 d . . . . .
H44A H 0.419932 0.941412 0.090694 0.075 Uiso 1 1 calc R U . . .
H44B H 0.339844 0.918612 0.143753 0.075 Uiso 1 1 calc R U . . .
H44C H 0.242264 0.909508 0.082090 0.075 Uiso 1 1 calc R U . . .
Ni2 Ni 0.87330(3) 0.19659(2) 0.23181(2) 0.01759(6) Uani 1 1 d . . . . .
O1B O 0.78390(16) 0.11824(7) 0.26483(6) 0.0233(3) Uani 1 1 d . . . . .
O2B O 0.95853(15) 0.27459(7) 0.19831(6) 0.0199(3) Uani 1 1 d . . . . .
H11 H 0.731(3) 0.0423(13) 0.2183(11) 0.024 Uiso 1 1 d . U . . .
O3B O 0.7138(2) 0.00641(9) 0.19349(8) 0.0425(4) Uani 1 1 d . . . . .
H12 H 1.042(3) 0.3497(15) 0.2373(13) 0.051 Uiso 1 1 d . U . . .
O4B O 1.06932(18) 0.38726(8) 0.26334(7) 0.0280(3) Uani 1 1 d . . . . .
N1B N 0.71358(19) 0.25398(9) 0.27783(8) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.760(3) 0.2919(12) 0.3016(11) 0.025 Uiso 1 1 d . U . . .
N2B N 0.69184(18) 0.17573(8) 0.16255(8) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.738(3) 0.1781(11) 0.1300(11) 0.023 Uiso 1 1 d . U . . .
N3B N 1.03477(18) 0.13939(8) 0.18628(8) 0.0202(3) Uani 1 1 d . . . . .
H9 H 0.991(3) 0.1020(12) 0.1598(10) 0.024 Uiso 1 1 d . U . . .
N4B N 1.05464(19) 0.21672(8) 0.30126(8) 0.0214(3) Uani 1 1 d . . . . .
H10 H 1.006(3) 0.2133(12) 0.3313(11) 0.026 Uiso 1 1 d . U . . .
C1B C 0.7772(2) 0.13081(11) 0.32348(9) 0.0248(4) Uani 1 1 d . . . . .
C2B C 0.8457(3) 0.09287(12) 0.35753(10) 0.0305(5) Uani 1 1 d . . . . .
C3B C 0.8429(3) 0.11277(14) 0.41880(11) 0.0415(6) Uani 1 1 d . . . . .
H3B H 0.888634 0.087690 0.442033 0.050 Uiso 1 1 calc R U . . .
C4B C 0.7765(3) 0.16727(15) 0.44689(12) 0.0467(7) Uani 1 1 d . . . . .
H4B H 0.780173 0.180294 0.488823 0.056 Uiso 1 1 calc R U . . .
C5B C 0.7038(3) 0.20327(14) 0.41361(11) 0.0390(6) Uani 1 1 d . . . . .
H5B H 0.655158 0.240206 0.432771 0.047 Uiso 1 1 calc R U . . .
C6B C 0.7024(2) 0.18510(11) 0.35202(10) 0.0281(4) Uani 1 1 d . . . . .
C7B C 0.6143(2) 0.21862(11) 0.31425(10) 0.0280(4) Uani 1 1 d . . . . .
H7C H 0.557370 0.251218 0.340015 0.034 Uiso 1 1 calc R U . . .
H7D H 0.537045 0.184850 0.287396 0.034 Uiso 1 1 calc R U . . .
C8B C 0.6164(2) 0.27155(10) 0.23382(9) 0.0226(4) Uani 1 1 d . . . . .
C9B C 0.5376(2) 0.32684(11) 0.24757(10) 0.0292(5) Uani 1 1 d . . . . .
H9B H 0.547480 0.354545 0.286731 0.035 Uiso 1 1 calc R U . . .
C10B C 0.4446(3) 0.34150(11) 0.20404(11) 0.0314(5) Uani 1 1 d . . . . .
H10B H 0.390336 0.379065 0.213514 0.038 Uiso 1 1 calc R U . . .
C11B C 0.4308(2) 0.30132(11) 0.14680(11) 0.0295(5) Uani 1 1 d . . . . .
H11B H 0.367343 0.311400 0.117043 0.035 Uiso 1 1 calc R U . . .
C12B C 0.5098(2) 0.24635(10) 0.13299(10) 0.0250(4) Uani 1 1 d . . . . .
H12B H 0.500816 0.218987 0.093702 0.030 Uiso 1 1 calc R U . . .
C13B C 0.6020(2) 0.23128(10) 0.17649(9) 0.0213(4) Uani 1 1 d . . . . .
C14B C 0.5930(2) 0.10935(10) 0.14672(10) 0.0252(4) Uani 1 1 d . . . . .
H14C H 0.499091 0.111424 0.122258 0.030 Uiso 1 1 calc R U . . .
H14D H 0.560309 0.097610 0.183131 0.030 Uiso 1 1 calc R U . . .
C15B C 0.6829(2) 0.05721(10) 0.11297(9) 0.0246(4) Uani 1 1 d . . . . .
C16B C 0.7109(3) 0.05626(12) 0.05474(11) 0.0416(6) Uani 1 1 d . . . . .
H16B H 0.669031 0.086910 0.036566 0.050 Uiso 1 1 calc R U . . .
C17B C 0.7992(4) 0.01105(14) 0.02313(13) 0.0589(9) Uani 1 1 d . . . . .
H17B H 0.818400 0.010791 -0.016501 0.071 Uiso 1 1 calc R U . . .
C18B C 0.8588(4) -0.03343(13) 0.04941(14) 0.0537(8) Uani 1 1 d . . . . .
H18B H 0.920875 -0.063734 0.027645 0.064 Uiso 1 1 calc R U . . .
C19B C 0.8314(3) -0.03540(11) 0.10611(12) 0.0377(6) Uani 1 1 d . . . . .
C20B C 0.7424(2) 0.01069(10) 0.13829(10) 0.0258(4) Uani 1 1 d . . . . .
C21B C 0.9209(3) 0.03322(12) 0.32903(11) 0.0350(5) Uani 1 1 d . . . . .
H21D H 0.929225 0.031240 0.287068 0.052 Uiso 1 1 calc R U . . .
H21E H 0.858327 -0.007247 0.332894 0.052 Uiso 1 1 calc R U . . .
H21F H 1.024358 0.036768 0.348529 0.052 Uiso 1 1 calc R U . . .
C22B C 0.8923(3) -0.08586(13) 0.13375(16) 0.0574(9) Uani 1 1 d . . . . .
H22D H 0.806668 -0.119070 0.137068 0.086 Uiso 1 1 calc R U . . .
H22E H 0.941826 -0.063568 0.173181 0.086 Uiso 1 1 calc R U . . .
H22F H 0.968015 -0.107879 0.109041 0.086 Uiso 1 1 calc R U . . .
C23B C 0.9741(2) 0.26155(9) 0.13999(8) 0.0193(4) Uani 1 1 d . . . . .
C24B C 0.9099(2) 0.29869(10) 0.10457(10) 0.0249(4) Uani 1 1 d . . . . .
C25B C 0.9287(3) 0.28148(12) 0.04412(10) 0.0322(5) Uani 1 1 d . . . . .
H25B H 0.884985 0.306059 0.019932 0.039 Uiso 1 1 calc R U . . .
C26B C 1.0086(3) 0.23000(13) 0.01808(10) 0.0364(5) Uani 1 1 d . . . . .
H26B H 1.017921 0.218922 -0.023352 0.044 Uiso 1 1 calc R U . . .
C27B C 1.0749(3) 0.19484(12) 0.05339(10) 0.0311(5) Uani 1 1 d . . . . .
H27B H 1.132545 0.160158 0.036150 0.037 Uiso 1 1 calc R U . . .
C28B C 1.0581(2) 0.20974(10) 0.11371(9) 0.0222(4) Uani 1 1 d . . . . .
C29B C 1.1406(2) 0.17674(10) 0.15328(9) 0.0235(4) Uani 1 1 d . . . . .
H29C H 1.212141 0.210988 0.182235 0.028 Uiso 1 1 calc R U . . .
H29D H 1.203493 0.145402 0.129212 0.028 Uiso 1 1 calc R U . . .
C30B C 1.1282(2) 0.12053(10) 0.23050(9) 0.0225(4) Uani 1 1 d . . . . .
C31B C 1.2054(2) 0.06469(11) 0.21620(11) 0.0294(5) Uani 1 1 d . . . . .
H31B H 1.193354 0.036809 0.177096 0.035 Uiso 1 1 calc R U . . .
C32B C 1.2997(3) 0.04992(12) 0.25908(12) 0.0351(5) Uani 1 1 d . . . . .
H32B H 1.351601 0.011676 0.249509 0.042 Uiso 1 1 calc R U . . .
C33B C 1.3181(3) 0.09097(12) 0.31584(12) 0.0341(5) Uani 1 1 d . . . . .
H33B H 1.384003 0.081102 0.345009 0.041 Uiso 1 1 calc R U . . .
C34B C 1.2410(2) 0.14646(11) 0.33055(10) 0.0285(5) Uani 1 1 d . . . . .
H34B H 1.253461 0.174213 0.369709 0.034 Uiso 1 1 calc R U . . .
C35B C 1.1452(2) 0.16133(10) 0.28768(9) 0.0227(4) Uani 1 1 d . . . . .
C36B C 1.1495(2) 0.28367(10) 0.31791(10) 0.0250(4) Uani 1 1 d . . . . .
H36C H 1.193276 0.293643 0.282390 0.030 Uiso 1 1 calc R U . . .
H36D H 1.236228 0.283822 0.346689 0.030 Uiso 1 1 calc R U . . .
C37B C 1.0507(2) 0.33626(10) 0.34480(9) 0.0239(4) Uani 1 1 d . . . . .
C38B C 0.9918(3) 0.33639(12) 0.39898(10) 0.0327(5) Uani 1 1 d . . . . .
H38B H 1.017099 0.304297 0.419025 0.039 Uiso 1 1 calc R U . . .
C39B C 0.8968(3) 0.38248(13) 0.42420(11) 0.0410(6) Uani 1 1 d . . . . .
H39B H 0.855685 0.381499 0.460853 0.049 Uiso 1 1 calc R U . . .
C40B C 0.8624(3) 0.42992(13) 0.39547(11) 0.0380(5) Uani 1 1 d . . . . .
H40B H 0.797529 0.461599 0.412873 0.046 Uiso 1 1 calc R U . . .
C41B C 0.9205(3) 0.43231(11) 0.34177(10) 0.0286(5) Uani 1 1 d . . . . .
C42B C 1.0143(2) 0.38463(10) 0.31625(9) 0.0232(4) Uani 1 1 d . . . . .
C43B C 0.8274(3) 0.35687(11) 0.13094(11) 0.0317(5) Uani 1 1 d . . . . .
H43D H 0.784728 0.351012 0.167541 0.048 Uiso 1 1 calc R U . . .
H43E H 0.743274 0.359598 0.102828 0.048 Uiso 1 1 calc R U . . .
H43F H 0.900256 0.397944 0.139658 0.048 Uiso 1 1 calc R U . . .
C44B C 0.8840(3) 0.48404(12) 0.31041(12) 0.0388(6) Uani 1 1 d . . . . .
H44D H 0.843882 0.462151 0.269617 0.058 Uiso 1 1 calc R U . . .
H44E H 0.978230 0.514353 0.310276 0.058 Uiso 1 1 calc R U . . .
H44F H 0.806267 0.509271 0.330926 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7042(3) 0.95005(16) 0.49445(13) 0.0517(7) Uani 1 1 d D . . . .
H45A H 0.672829 0.968468 0.460817 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53546(8) 0.91455(4) 0.51952(3) 0.05241(18) Uani 1 1 d D . . . .
Cl2 Cl 0.80375(9) 1.01529(4) 0.55021(4) 0.0596(2) Uani 1 1 d D . . . .
Cl3 Cl 0.82021(11) 0.88883(6) 0.46846(5) 0.0941(4) Uani 1 1 d D . . . .
C46A C 0.3871(5) 0.35378(18) 0.50924(17) 0.0443(8) Uani 0.857(2) 1 d D U P A 1
H46A H 0.477349 0.363112 0.539296 0.053 Uiso 0.857(2) 1 calc R U P A 1
Cl4A Cl 0.32395(16) 0.26860(5) 0.49165(5) 0.0670(3) Uani 0.857(2) 1 d D U P A 1
Cl5A Cl 0.2435(3) 0.39796(11) 0.54074(11) 0.1265(11) Uani 0.857(2) 1 d D U P A 1
Cl6A Cl 0.45024(19) 0.37598(8) 0.44715(5) 0.0981(6) Uani 0.857(2) 1 d D U P A 1
C46B C 0.389(3) 0.3692(8) 0.5171(9) 0.047(3) Uani 0.143(2) 1 d D U P A 2
H46B H 0.478930 0.378872 0.547451 0.056 Uiso 0.143(2) 1 calc R U P A 2
Cl4B Cl 0.3869(12) 0.2932(6) 0.4645(4) 0.108(3) Uani 0.143(2) 1 d D U P A 2
Cl5B Cl 0.2138(13) 0.3706(7) 0.5476(3) 0.086(3) Uani 0.143(2) 1 d D U P A 2
Cl6B Cl 0.3835(13) 0.4301(6) 0.4792(5) 0.122(3) Uani 0.143(2) 1 d D U P A 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'
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'
Cl Cl 0.1484 0.1585 '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
O1A Ni1 O2A 179.15(5) . . ?
O1A Ni1 N3A 90.67(6) . . ?
O2A Ni1 N3A 88.65(6) . . ?
O1A Ni1 N1A 88.62(6) . . ?
O2A Ni1 N1A 92.06(6) . . ?
N3A Ni1 N1A 179.25(6) . . ?
O1A Ni1 N4A 87.75(6) . . ?
O2A Ni1 N4A 92.67(6) . . ?
N3A Ni1 N4A 81.73(6) . . ?
N1A Ni1 N4A 98.00(7) . . ?
O1A Ni1 N2A 92.31(6) . . ?
O2A Ni1 N2A 87.27(6) . . ?
N3A Ni1 N2A 98.79(6) . . ?
N1A Ni1 N2A 81.48(7) . . ?
N4A Ni1 N2A 179.47(7) . . ?
C1A O1A Ni1 114.90(11) . . ?
C23A O2A Ni1 114.41(11) . . ?
C8A N1A C7A 110.08(15) . . ?
C8A N1A Ni1 106.49(12) . . ?
C7A N1A Ni1 113.72(12) . . ?
C13A N2A C14A 113.37(15) . . ?
C13A N2A Ni1 106.11(12) . . ?
C14A N2A Ni1 118.47(12) . . ?
C30A N3A C29A 109.85(15) . . ?
C30A N3A Ni1 106.85(12) . . ?
C29A N3A Ni1 113.76(12) . . ?
C35A N4A C36A 113.75(15) . . ?
C35A N4A Ni1 106.66(12) . . ?
C36A N4A Ni1 117.91(13) . . ?
O1A C1A C6A 118.68(18) . . ?
O1A C1A C2A 121.46(18) . . ?
C6A C1A C2A 119.84(18) . . ?
C3A C2A C1A 118.2(2) . . ?
C3A C2A C21A 121.4(2) . . ?
C1A C2A C21A 120.42(19) . . ?
C4A C3A C2A 121.9(2) . . ?
C3A C4A C5A 119.8(2) . . ?
C4A C5A C6A 120.0(2) . . ?
C5A C6A C1A 120.2(2) . . ?
C5A C6A C7A 121.97(19) . . ?
C1A C6A C7A 117.71(17) . . ?
C6A C7A N1A 113.01(16) . . ?
C13A C8A C9A 119.9(2) . . ?
C13A C8A N1A 118.09(17) . . ?
C9A C8A N1A 122.00(19) . . ?
C10A C9A C8A 119.5(2) . . ?
C11A C10A C9A 120.8(2) . . ?
C10A C11A C12A 119.8(2) . . ?
C13A C12A C11A 120.1(2) . . ?
C12A C13A C8A 119.96(19) . . ?
C12A C13A N2A 121.35(19) . . ?
C8A C13A N2A 118.59(18) . . ?
N2A C14A C15A 109.77(16) . . ?
C16A C15A C20A 118.6(2) . . ?
C16A C15A C14A 118.9(2) . . ?
C20A C15A C14A 122.45(19) . . ?
C17A C16A C15A 121.4(2) . . ?
C16A C17A C18A 119.4(2) . . ?
C19A C18A C17A 121.6(2) . . ?
C18A C19A C20A 118.8(2) . . ?
C18A C19A C22A 122.0(2) . . ?
C20A C19A C22A 119.2(2) . . ?
O3A C20A C15A 122.91(19) . . ?
O3A C20A C19A 116.9(2) . . ?
C15A C20A C19A 120.2(2) . . ?
O2A C23A C28A 118.92(17) . . ?
O2A C23A C24A 121.87(18) . . ?
C28A C23A C24A 119.20(18) . . ?
C25A C24A C23A 118.29(19) . . ?
C25A C24A C43A 121.28(19) . . ?
C23A C24A C43A 120.41(19) . . ?
C26A C25A C24A 122.3(2) . . ?
C25A C26A C27A 119.3(2) . . ?
C26A C27A C28A 120.1(2) . . ?
C27A C28A C23A 120.51(19) . . ?
C27A C28A C29A 122.13(18) . . ?
C23A C28A C29A 117.24(17) . . ?
C28A C29A N3A 112.97(15) . . ?
C31A C30A C35A 120.30(19) . . ?
C31A C30A N3A 121.78(18) . . ?
C35A C30A N3A 117.91(17) . . ?
C30A C31A C32A 119.7(2) . . ?
C33A C32A C31A 120.5(2) . . ?
C32A C33A C34A 119.8(2) . . ?
C33A C34A C35A 120.2(2) . . ?
C34A C35A C30A 119.57(19) . . ?
C34A C35A N4A 121.68(19) . . ?
C30A C35A N4A 118.64(17) . . ?
N4A C36A C37A 110.31(16) . . ?
C38A C37A C42A 119.1(2) . . ?
C38A C37A C36A 118.9(2) . . ?
C42A C37A C36A 121.97(19) . . ?
C39A C38A C37A 120.9(2) . . ?
C40A C39A C38A 119.6(2) . . ?
C39A C40A C41A 121.3(2) . . ?
C40A C41A C42A 118.8(2) . . ?
C40A C41A C44A 121.7(2) . . ?
C42A C41A C44A 119.5(2) . . ?
O4A C42A C37A 122.52(19) . . ?
O4A C42A C41A 117.1(2) . . ?
C37A C42A C41A 120.4(2) . . ?
O2B Ni2 O1B 179.01(6) . . ?
O2B Ni2 N1B 90.72(6) . . ?
O1B Ni2 N1B 88.76(6) . . ?
O2B Ni2 N3B 89.26(6) . . ?
O1B Ni2 N3B 91.27(6) . . ?
N1B Ni2 N3B 179.53(7) . . ?
O2B Ni2 N2B 86.25(6) . . ?
O1B Ni2 N2B 92.84(6) . . ?
N1B Ni2 N2B 81.52(7) . . ?
N3B Ni2 N2B 98.94(6) . . ?
O2B Ni2 N4B 94.17(6) . . ?
O1B Ni2 N4B 86.74(6) . . ?
N1B Ni2 N4B 98.61(7) . . ?
N3B Ni2 N4B 80.92(7) . . ?
N2B Ni2 N4B 179.56(6) . . ?
C1B O1B Ni2 116.82(12) . . ?
C23B O2B Ni2 117.55(11) . . ?
C8B N1B C7B 109.47(15) . . ?
C8B N1B Ni2 106.72(12) . . ?
C7B N1B Ni2 113.94(13) . . ?
C13B N2B C14B 112.86(15) . . ?
C13B N2B Ni2 105.82(12) . . ?
C14B N2B Ni2 119.59(13) . . ?
C30B N3B C29B 108.15(15) . . ?
C30B N3B Ni2 106.62(12) . . ?
C29B N3B Ni2 113.51(12) . . ?
C35B N4B C36B 114.12(15) . . ?
C35B N4B Ni2 106.48(12) . . ?
C36B N4B Ni2 118.75(13) . . ?
O1B C1B C6B 118.25(19) . . ?
O1B C1B C2B 122.2(2) . . ?
C6B C1B C2B 119.5(2) . . ?
C3B C2B C1B 118.1(2) . . ?
C3B C2B C21B 120.5(2) . . ?
C1B C2B C21B 121.5(2) . . ?
C4B C3B C2B 122.6(2) . . ?
C3B C4B C5B 119.7(2) . . ?
C4B C5B C6B 120.0(2) . . ?
C5B C6B C1B 120.1(2) . . ?
C5B C6B C7B 121.8(2) . . ?
C1B C6B C7B 118.03(19) . . ?
C6B C7B N1B 114.05(17) . . ?
C13B C8B C9B 119.77(19) . . ?
C13B C8B N1B 118.24(17) . . ?
C9B C8B N1B 121.98(19) . . ?
C10B C9B C8B 120.0(2) . . ?
C11B C10B C9B 120.0(2) . . ?
C10B C11B C12B 120.0(2) . . ?
C11B C12B C13B 120.1(2) . . ?
C8B C13B C12B 120.05(18) . . ?
C8B C13B N2B 118.68(17) . . ?
C12B C13B N2B 121.18(18) . . ?
N2B C14B C15B 109.59(16) . . ?
C16B C15B C20B 118.7(2) . . ?
C16B C15B C14B 118.9(2) . . ?
C20B C15B C14B 122.4(2) . . ?
C17B C16B C15B 120.6(2) . . ?
C18B C17B C16B 119.6(3) . . ?
C19B C18B C17B 122.0(3) . . ?
C18B C19B C20B 118.5(2) . . ?
C18B C19B C22B 121.6(3) . . ?
C20B C19B C22B 119.9(3) . . ?
O3B C20B C15B 122.1(2) . . ?
O3B C20B C19B 117.1(2) . . ?
C15B C20B C19B 120.7(2) . . ?
O2B C23B C24B 121.60(18) . . ?
O2B C23B C28B 119.06(17) . . ?
C24B C23B C28B 119.34(18) . . ?
C25B C24B C23B 118.3(2) . . ?
C25B C24B C43B 120.2(2) . . ?
C23B C24B C43B 121.42(19) . . ?
C26B C25B C24B 122.5(2) . . ?
C25B C26B C27B 118.9(2) . . ?
C26B C27B C28B 120.7(2) . . ?
C27B C28B C23B 120.26(19) . . ?
C27B C28B C29B 121.37(19) . . ?
C23B C28B C29B 118.07(18) . . ?
C28B C29B N3B 113.83(16) . . ?
C35B C30B C31B 120.22(19) . . ?
C35B C30B N3B 118.20(17) . . ?
C31B C30B N3B 121.52(19) . . ?
C32B C31B C30B 119.9(2) . . ?
C33B C32B C31B 119.9(2) . . ?
C32B C33B C34B 120.6(2) . . ?
C33B C34B C35B 119.8(2) . . ?
C30B C35B C34B 119.60(19) . . ?
C30B C35B N4B 118.06(17) . . ?
C34B C35B N4B 122.26(19) . . ?
N4B C36B C37B 110.05(16) . . ?
C38B C37B C42B 118.7(2) . . ?
C38B C37B C36B 119.43(19) . . ?
C42B C37B C36B 121.86(19) . . ?
C39B C38B C37B 121.2(2) . . ?
C40B C39B C38B 119.3(2) . . ?
C39B C40B C41B 121.5(2) . . ?
C40B C41B C42B 118.6(2) . . ?
C40B C41B C44B 121.8(2) . . ?
C42B C41B C44B 119.7(2) . . ?
O4B C42B C37B 121.39(19) . . ?
O4B C42B C41B 117.89(19) . . ?
C37B C42B C41B 120.72(19) . . ?
Cl3 C45 Cl2 111.45(16) . . ?
Cl3 C45 Cl1 109.60(18) . . ?
Cl2 C45 Cl1 111.14(16) . . ?
Cl6A C46A Cl5A 113.3(3) . . ?
Cl6A C46A Cl4A 109.6(2) . . ?
Cl5A C46A Cl4A 110.3(2) . . ?
Cl5B C46B Cl6B 101.1(11) . . ?
Cl5B C46B Cl4B 108.9(12) . . ?
Cl6B C46B Cl4B 107.4(13) . . ?
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 O1A 2.0754(13) . ?
Ni1 O2A 2.0822(13) . ?
Ni1 N3A 2.1076(16) . ?
Ni1 N1A 2.1130(16) . ?
Ni1 N4A 2.1288(17) . ?
Ni1 N2A 2.1315(17) . ?
O1A C1A 1.344(2) . ?
O2A C23A 1.340(2) . ?
O3A C20A 1.345(3) . ?
O4A C42A 1.358(3) . ?
N1A C8A 1.446(3) . ?
N1A C7A 1.508(2) . ?
N2A C13A 1.454(3) . ?
N2A C14A 1.495(2) . ?
N3A C30A 1.451(2) . ?
N3A C29A 1.508(2) . ?
N4A C35A 1.452(3) . ?
N4A C36A 1.499(2) . ?
C1A C6A 1.407(3) . ?
C1A C2A 1.412(3) . ?
C2A C3A 1.398(3) . ?
C2A C21A 1.504(3) . ?
C3A C4A 1.383(4) . ?
C4A C5A 1.389(3) . ?
C5A C6A 1.395(3) . ?
C6A C7A 1.500(3) . ?
C8A C13A 1.392(3) . ?
C8A C9A 1.393(3) . ?
C9A C10A 1.390(3) . ?
C10A C11A 1.376(4) . ?
C11A C12A 1.394(3) . ?
C12A C13A 1.386(3) . ?
C14A C15A 1.506(3) . ?
C15A C16A 1.398(3) . ?
C15A C20A 1.404(3) . ?
C16A C17A 1.380(4) . ?
C17A C18A 1.383(4) . ?
C18A C19A 1.383(4) . ?
C19A C20A 1.415(3) . ?
C19A C22A 1.502(4) . ?
C23A C28A 1.413(3) . ?
C23A C24A 1.414(3) . ?
C24A C25A 1.392(3) . ?
C24A C43A 1.505(3) . ?
C25A C26A 1.387(3) . ?
C26A C27A 1.388(3) . ?
C27A C28A 1.391(3) . ?
C28A C29A 1.498(3) . ?
C30A C31A 1.385(3) . ?
C30A C35A 1.394(3) . ?
C31A C32A 1.391(3) . ?
C32A C33A 1.385(3) . ?
C33A C34A 1.390(3) . ?
C34A C35A 1.392(3) . ?
C36A C37A 1.507(3) . ?
C37A C38A 1.394(3) . ?
C37A C42A 1.401(3) . ?
C38A C39A 1.389(3) . ?
C39A C40A 1.382(4) . ?
C40A C41A 1.391(4) . ?
C41A C42A 1.409(3) . ?
C41A C44A 1.504(4) . ?
Ni2 O2B 2.0605(13) . ?
Ni2 O1B 2.0706(14) . ?
Ni2 N1B 2.1080(17) . ?
Ni2 N3B 2.1131(17) . ?
Ni2 N2B 2.1416(16) . ?
Ni2 N4B 2.1449(17) . ?
O1B C1B 1.339(2) . ?
O2B C23B 1.342(2) . ?
O3B C20B 1.351(3) . ?
O4B C42B 1.362(2) . ?
N1B C8B 1.449(3) . ?
N1B C7B 1.504(3) . ?
N2B C13B 1.458(2) . ?
N2B C14B 1.500(2) . ?
N3B C30B 1.447(3) . ?
N3B C29B 1.505(2) . ?
N4B C35B 1.458(3) . ?
N4B C36B 1.494(3) . ?
C1B C6B 1.415(3) . ?
C1B C2B 1.416(3) . ?
C2B C3B 1.394(3) . ?
C2B C21B 1.502(3) . ?
C3B C4B 1.375(4) . ?
C4B C5B 1.391(4) . ?
C5B C6B 1.397(3) . ?
C6B C7B 1.496(3) . ?
C8B C13B 1.389(3) . ?
C8B C9B 1.393(3) . ?
C9B C10B 1.390(3) . ?
C10B C11B 1.386(3) . ?
C11B C12B 1.388(3) . ?
C12B C13B 1.389(3) . ?
C14B C15B 1.505(3) . ?
C15B C16B 1.393(3) . ?
C15B C20B 1.395(3) . ?
C16B C17B 1.384(4) . ?
C17B C18B 1.373(4) . ?
C18B C19B 1.370(4) . ?
C19B C20B 1.405(3) . ?
C19B C22B 1.502(4) . ?
C23B C24B 1.410(3) . ?
C23B C28B 1.411(3) . ?
C24B C25B 1.395(3) . ?
C24B C43B 1.503(3) . ?
C25B C26B 1.382(4) . ?
C26B C27B 1.385(3) . ?
C27B C28B 1.388(3) . ?
C28B C29B 1.493(3) . ?
C30B C35B 1.389(3) . ?
C30B C31B 1.395(3) . ?
C31B C32B 1.386(3) . ?
C32B C33B 1.383(4) . ?
C33B C34B 1.389(3) . ?
C34B C35B 1.394(3) . ?
C36B C37B 1.511(3) . ?
C37B C38B 1.391(3) . ?
C37B C42B 1.402(3) . ?
C38B C39B 1.385(3) . ?
C39B C40B 1.383(4) . ?
C40B C41B 1.389(3) . ?
C41B C42B 1.402(3) . ?
C41B C44B 1.506(3) . ?
C45 Cl3 1.736(3) . ?
C45 Cl2 1.750(3) . ?
C45 Cl1 1.765(3) . ?
C46A Cl6A 1.728(4) . ?
C46A Cl5A 1.730(4) . ?
C46A Cl4A 1.744(4) . ?
C46B Cl5B 1.723(16) . ?
C46B Cl6B 1.729(16) . ?
C46B Cl4B 1.751(16) . ?
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
O3A H5 O1A 0.87(2) 1.66(3) 2.527(2) 176(2) . yes
O4A H6 O2A 0.84(3) 1.69(3) 2.529(2) 173(3) . yes
O3B H11 O1B 0.82(3) 1.69(3) 2.506(2) 173(3) . yes
O4B H12 O2B 0.87(3) 1.67(3) 2.524(2) 167(3) . 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
Ni1 O1A C1A C6A 55.0(2) . . . . ?
Ni1 O1A C1A C2A -123.66(16) . . . . ?
O1A C1A C2A C3A 174.55(18) . . . . ?
C6A C1A C2A C3A -4.1(3) . . . . ?
O1A C1A C2A C21A -7.2(3) . . . . ?
C6A C1A C2A C21A 174.17(18) . . . . ?
C1A C2A C3A C4A 1.4(3) . . . . ?
C21A C2A C3A C4A -176.8(2) . . . . ?
C2A C3A C4A C5A 1.6(3) . . . . ?
C3A C4A C5A C6A -1.9(3) . . . . ?
C4A C5A C6A C1A -0.8(3) . . . . ?
C4A C5A C6A C7A 175.44(19) . . . . ?
O1A C1A C6A C5A -174.85(17) . . . . ?
C2A C1A C6A C5A 3.9(3) . . . . ?
O1A C1A C6A C7A 8.7(3) . . . . ?
C2A C1A C6A C7A -172.54(17) . . . . ?
C5A C6A C7A N1A 116.6(2) . . . . ?
C1A C6A C7A N1A -67.1(2) . . . . ?
C8A N1A C7A C6A 167.76(16) . . . . ?
Ni1 N1A C7A C6A 48.4(2) . . . . ?
C7A N1A C8A C13A -99.4(2) . . . . ?
Ni1 N1A C8A C13A 24.4(2) . . . . ?
C7A N1A C8A C9A 80.7(2) . . . . ?
Ni1 N1A C8A C9A -155.64(16) . . . . ?
C13A C8A C9A C10A 0.1(3) . . . . ?
N1A C8A C9A C10A -179.86(18) . . . . ?
C8A C9A C10A C11A 0.1(3) . . . . ?
C9A C10A C11A C12A -0.1(3) . . . . ?
C10A C11A C12A C13A -0.1(3) . . . . ?
C11A C12A C13A C8A 0.4(3) . . . . ?
C11A C12A C13A N2A -175.93(19) . . . . ?
C9A C8A C13A C12A -0.4(3) . . . . ?
N1A C8A C13A C12A 179.60(18) . . . . ?
C9A C8A C13A N2A 176.02(17) . . . . ?
N1A C8A C13A N2A -4.0(3) . . . . ?
C14A N2A C13A C12A -70.4(2) . . . . ?
Ni1 N2A C13A C12A 157.93(16) . . . . ?
C14A N2A C13A C8A 113.3(2) . . . . ?
Ni1 N2A C13A C8A -18.4(2) . . . . ?
C13A N2A C14A C15A 159.22(17) . . . . ?
Ni1 N2A C14A C15A -75.45(19) . . . . ?
N2A C14A C15A C16A -70.5(2) . . . . ?
N2A C14A C15A C20A 109.7(2) . . . . ?
C20A C15A C16A C17A 1.1(3) . . . . ?
C14A C15A C16A C17A -178.8(2) . . . . ?
C15A C16A C17A C18A 0.9(4) . . . . ?
C16A C17A C18A C19A -1.7(4) . . . . ?
C17A C18A C19A C20A 0.4(4) . . . . ?
C17A C18A C19A C22A -179.8(2) . . . . ?
C16A C15A C20A O3A 179.9(2) . . . . ?
C14A C15A C20A O3A -0.3(3) . . . . ?
C16A C15A C20A C19A -2.3(3) . . . . ?
C14A C15A C20A C19A 177.48(18) . . . . ?
C18A C19A C20A O3A 179.5(2) . . . . ?
C22A C19A C20A O3A -0.3(3) . . . . ?
C18A C19A C20A C15A 1.6(3) . . . . ?
C22A C19A C20A C15A -178.2(2) . . . . ?
Ni1 O2A C23A C28A -54.5(2) . . . . ?
Ni1 O2A C23A C24A 124.36(16) . . . . ?
O2A C23A C24A C25A -173.55(18) . . . . ?
C28A C23A C24A C25A 5.3(3) . . . . ?
O2A C23A C24A C43A 8.1(3) . . . . ?
C28A C23A C24A C43A -173.09(18) . . . . ?
C23A C24A C25A C26A -1.7(3) . . . . ?
C43A C24A C25A C26A 176.7(2) . . . . ?
C24A C25A C26A C27A -2.6(3) . . . . ?
C25A C26A C27A C28A 3.1(3) . . . . ?
C26A C27A C28A C23A 0.5(3) . . . . ?
C26A C27A C28A C29A -175.44(19) . . . . ?
O2A C23A C28A C27A 174.07(17) . . . . ?
C24A C23A C28A C27A -4.8(3) . . . . ?
O2A C23A C28A C29A -9.7(3) . . . . ?
C24A C23A C28A C29A 171.38(17) . . . . ?
C27A C28A C29A N3A -116.0(2) . . . . ?
C23A C28A C29A N3A 67.9(2) . . . . ?
C30A N3A C29A C28A -167.73(16) . . . . ?
Ni1 N3A C29A C28A -48.02(19) . . . . ?
C29A N3A C30A C31A -79.5(2) . . . . ?
Ni1 N3A C30A C31A 156.65(15) . . . . ?
C29A N3A C30A C35A 99.96(19) . . . . ?
Ni1 N3A C30A C35A -23.89(19) . . . . ?
C35A C30A C31A C32A -0.4(3) . . . . ?
N3A C30A C31A C32A 179.03(18) . . . . ?
C30A C31A C32A C33A -0.3(3) . . . . ?
C31A C32A C33A C34A 0.5(3) . . . . ?
C32A C33A C34A C35A -0.1(3) . . . . ?
C33A C34A C35A C30A -0.6(3) . . . . ?
C33A C34A C35A N4A 175.46(19) . . . . ?
C31A C30A C35A C34A 0.9(3) . . . . ?
N3A C30A C35A C34A -178.58(17) . . . . ?
C31A C30A C35A N4A -175.35(17) . . . . ?
N3A C30A C35A N4A 5.2(3) . . . . ?
C36A N4A C35A C34A 68.4(2) . . . . ?
Ni1 N4A C35A C34A -159.90(16) . . . . ?
C36A N4A C35A C30A -115.48(19) . . . . ?
Ni1 N4A C35A C30A 16.2(2) . . . . ?
C35A N4A C36A C37A -162.30(17) . . . . ?
Ni1 N4A C36A C37A 71.71(19) . . . . ?
N4A C36A C37A C38A 68.7(2) . . . . ?
N4A C36A C37A C42A -111.4(2) . . . . ?
C42A C37A C38A C39A -0.3(3) . . . . ?
C36A C37A C38A C39A 179.6(2) . . . . ?
C37A C38A C39A C40A -0.5(4) . . . . ?
C38A C39A C40A C41A 0.7(4) . . . . ?
C39A C40A C41A C42A -0.1(4) . . . . ?
C39A C40A C41A C44A 179.3(2) . . . . ?
C38A C37A C42A O4A 179.02(19) . . . . ?
C36A C37A C42A O4A -0.8(3) . . . . ?
C38A C37A C42A C41A 0.9(3) . . . . ?
C36A C37A C42A C41A -178.97(19) . . . . ?
C40A C41A C42A O4A -178.9(2) . . . . ?
C44A C41A C42A O4A 1.7(3) . . . . ?
C40A C41A C42A C37A -0.7(3) . . . . ?
C44A C41A C42A C37A 179.9(2) . . . . ?
Ni2 O1B C1B C6B 53.2(2) . . . . ?
Ni2 O1B C1B C2B -125.11(18) . . . . ?
O1B C1B C2B C3B 175.2(2) . . . . ?
C6B C1B C2B C3B -3.0(3) . . . . ?
O1B C1B C2B C21B -4.2(3) . . . . ?
C6B C1B C2B C21B 177.61(19) . . . . ?
C1B C2B C3B C4B 0.1(4) . . . . ?
C21B C2B C3B C4B 179.5(2) . . . . ?
C2B C3B C4B C5B 2.3(4) . . . . ?
C3B C4B C5B C6B -1.8(4) . . . . ?
C4B C5B C6B C1B -1.1(4) . . . . ?
C4B C5B C6B C7B 174.7(2) . . . . ?
O1B C1B C6B C5B -174.8(2) . . . . ?
C2B C1B C6B C5B 3.5(3) . . . . ?
O1B C1B C6B C7B 9.3(3) . . . . ?
C2B C1B C6B C7B -172.38(19) . . . . ?
C5B C6B C7B N1B 118.2(2) . . . . ?
C1B C6B C7B N1B -66.0(3) . . . . ?
C8B N1B C7B C6B 167.28(18) . . . . ?
Ni2 N1B C7B C6B 47.9(2) . . . . ?
C7B N1B C8B C13B -99.8(2) . . . . ?
Ni2 N1B C8B C13B 23.9(2) . . . . ?
C7B N1B C8B C9B 79.7(2) . . . . ?
Ni2 N1B C8B C9B -156.50(17) . . . . ?
C13B C8B C9B C10B 0.1(3) . . . . ?
N1B C8B C9B C10B -179.42(19) . . . . ?
C8B C9B C10B C11B -0.4(3) . . . . ?
C9B C10B C11B C12B 0.1(3) . . . . ?
C10B C11B C12B C13B 0.4(3) . . . . ?
C9B C8B C13B C12B 0.3(3) . . . . ?
N1B C8B C13B C12B 179.93(18) . . . . ?
C9B C8B C13B N2B 176.88(18) . . . . ?
N1B C8B C13B N2B -3.5(3) . . . . ?
C11B C12B C13B C8B -0.6(3) . . . . ?
C11B C12B C13B N2B -177.05(18) . . . . ?
C14B N2B C13B C8B 114.1(2) . . . . ?
Ni2 N2B C13B C8B -18.4(2) . . . . ?
C14B N2B C13B C12B -69.4(2) . . . . ?
Ni2 N2B C13B C12B 158.06(16) . . . . ?
C13B N2B C14B C15B 160.09(17) . . . . ?
Ni2 N2B C14B C15B -74.5(2) . . . . ?
N2B C14B C15B C16B -73.1(3) . . . . ?
N2B C14B C15B C20B 105.4(2) . . . . ?
C20B C15B C16B C17B -1.5(4) . . . . ?
C14B C15B C16B C17B 177.0(2) . . . . ?
C15B C16B C17B C18B 0.4(5) . . . . ?
C16B C17B C18B C19B 1.2(5) . . . . ?
C17B C18B C19B C20B -1.4(4) . . . . ?
C17B C18B C19B C22B 177.7(3) . . . . ?
C16B C15B C20B O3B -176.7(2) . . . . ?
C14B C15B C20B O3B 4.8(3) . . . . ?
C16B C15B C20B C19B 1.2(3) . . . . ?
C14B C15B C20B C19B -177.25(19) . . . . ?
C18B C19B C20B O3B 178.3(2) . . . . ?
C22B C19B C20B O3B -0.9(3) . . . . ?
C18B C19B C20B C15B 0.2(3) . . . . ?
C22B C19B C20B C15B -179.0(2) . . . . ?
Ni2 O2B C23B C24B 127.46(16) . . . . ?
Ni2 O2B C23B C28B -53.1(2) . . . . ?
O2B C23B C24B C25B -178.95(18) . . . . ?
C28B C23B C24B C25B 1.6(3) . . . . ?
O2B C23B C24B C43B 3.0(3) . . . . ?
C28B C23B C24B C43B -176.42(18) . . . . ?
C23B C24B C25B C26B -0.5(3) . . . . ?
C43B C24B C25B C26B 177.5(2) . . . . ?
C24B C25B C26B C27B -1.2(4) . . . . ?
C25B C26B C27B C28B 1.7(3) . . . . ?
C26B C27B C28B C23B -0.6(3) . . . . ?
C26B C27B C28B C29B -174.3(2) . . . . ?
O2B C23B C28B C27B 179.48(18) . . . . ?
C24B C23B C28B C27B -1.1(3) . . . . ?
O2B C23B C28B C29B -6.7(3) . . . . ?
C24B C23B C28B C29B 172.78(17) . . . . ?
C27B C28B C29B N3B -121.3(2) . . . . ?
C23B C28B C29B N3B 65.0(2) . . . . ?
C30B N3B C29B C28B -169.59(17) . . . . ?
Ni2 N3B C29B C28B -51.5(2) . . . . ?
C29B N3B C30B C35B 95.8(2) . . . . ?
Ni2 N3B C30B C35B -26.6(2) . . . . ?
C29B N3B C30B C31B -81.4(2) . . . . ?
Ni2 N3B C30B C31B 156.21(16) . . . . ?
C35B C30B C31B C32B -0.2(3) . . . . ?
N3B C30B C31B C32B 176.94(19) . . . . ?
C30B C31B C32B C33B -0.6(3) . . . . ?
C31B C32B C33B C34B 0.9(3) . . . . ?
C32B C33B C34B C35B -0.5(3) . . . . ?
C31B C30B C35B C34B 0.6(3) . . . . ?
N3B C30B C35B C34B -176.63(18) . . . . ?
C31B C30B C35B N4B -176.29(18) . . . . ?
N3B C30B C35B N4B 6.5(3) . . . . ?
C33B C34B C35B C30B -0.2(3) . . . . ?
C33B C34B C35B N4B 176.51(19) . . . . ?
C36B N4B C35B C30B -116.1(2) . . . . ?
Ni2 N4B C35B C30B 17.0(2) . . . . ?
C36B N4B C35B C34B 67.2(2) . . . . ?
Ni2 N4B C35B C34B -159.83(16) . . . . ?
C35B N4B C36B C37B -166.65(17) . . . . ?
Ni2 N4B C36B C37B 66.5(2) . . . . ?
N4B C36B C37B C38B 66.6(2) . . . . ?
N4B C36B C37B C42B -112.4(2) . . . . ?
C42B C37B C38B C39B 1.0(3) . . . . ?
C36B C37B C38B C39B -178.0(2) . . . . ?
C37B C38B C39B C40B -1.2(4) . . . . ?
C38B C39B C40B C41B 0.2(4) . . . . ?
C39B C40B C41B C42B 0.9(4) . . . . ?
C39B C40B C41B C44B -179.7(2) . . . . ?
C38B C37B C42B O4B 179.58(19) . . . . ?
C36B C37B C42B O4B -1.5(3) . . . . ?
C38B C37B C42B C41B 0.1(3) . . . . ?
C36B C37B C42B C41B 179.07(19) . . . . ?
C40B C41B C42B O4B 179.5(2) . . . . ?
C44B C41B C42B O4B 0.1(3) . . . . ?
C40B C41B C42B C37B -1.0(3) . . . . ?
C44B C41B C42B C37B 179.6(2) . . . . ?
