#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:52:02 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266078 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706752.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_7706752
loop_
_publ_author_name
'Suzuki, Takashi'
'Sato, Akari'
'Oshita, Hiromi'
'Yajima, Tatsuo'
'Tani, Fumito'
'Abe, Hitoshi'
'Mieda-Higa, Kaoru'
'Yanagisawa, Sachiko'
'Ogura, Takashi'
'Shimazaki, Yuichi'
_publ_section_title
;
 Formation of Ni(II)-phenoxyl radical complexes by O₂: a
 mechanistic insight into the reaction of Ni(II)-phenol complexes with
 O₂.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5161
_journal_page_last               5170
_journal_paper_doi               10.1039/d1dt00105a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H55 Cl N3 Ni O8'
_chemical_formula_sum            'C36 H55 Cl N3 Ni O8'
_chemical_formula_weight         752.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.820(7)
_cell_angle_beta                 110.390(8)
_cell_angle_gamma                107.239(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2054(14)
_cell_length_b                   14.0233(16)
_cell_length_c                   14.5332(15)
_cell_measurement_reflns_used    14619
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.01
_cell_volume                     1855.5(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17650
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             802.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0967P)²+1.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6648
_reflns_number_total             8428
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00105a2.cif
_cod_data_source_block           180625
_cod_depositor_comments
'Adding full bibliography for 7706749--7706752.cif.'
_cod_database_code               7706752
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.81739(4) 0.39316(3) 0.67075(3) 0.02227(12) Uani 1 1 d . . . . .
Cl1 Cl 1.18524(9) 0.28155(6) 0.64518(7) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.7555(2) 0.23486(15) 0.55571(16) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.9083(2) 0.54028(15) 0.79060(16) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.9762(2) 0.43658(19) 0.62366(19) 0.0338(5) Uani 1 1 d . . . . .
O4 O 0.9402(2) 0.33989(17) 0.77591(18) 0.0307(4) Uani 1 1 d . . . . .
O5 O 1.1417(6) 0.3145(3) 0.5613(3) 0.122(2) Uani 1 1 d . . . . .
O6 O 1.0722(3) 0.2516(3) 0.6712(4) 0.0935(14) Uani 1 1 d . . . . .
O7 O 1.3075(3) 0.3717(2) 0.7371(2) 0.0552(7) Uani 1 1 d . . . . .
O8 O 1.2108(3) 0.1882(2) 0.6136(3) 0.0654(9) Uani 1 1 d . . . . .
N1 N 0.6441(2) 0.33675(17) 0.69742(18) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.6771(3) 0.41660(18) 0.55195(19) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.1905(3) -0.0340(2) 0.3193(2) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.6278(3) 0.1615(2) 0.5007(2) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.5658(3) 0.0916(2) 0.3854(2) 0.0269(6) Uani 1 1 d . . . . .
C3 C 0.4239(3) 0.0259(2) 0.3299(2) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.3843 -0.0184 0.2566 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3328(3) 0.0218(2) 0.3789(2) 0.0291(6) Uani 1 1 d . . . . .
C5 C 0.3959(3) 0.0827(2) 0.4924(2) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.3398 0.0773 0.5269 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5370(3) 0.1490(2) 0.5516(2) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.6002(3) 0.2170(2) 0.6709(2) 0.0243(5) Uani 1 1 d . . . . .
H7A H 0.5316 0.1921 0.6954 0.029 Uiso 1 1 calc R U . . .
H7B H 0.6819 0.2064 0.7092 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8437(3) 0.5843(2) 0.8370(2) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.8857(3) 0.7008(2) 0.8784(2) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.8123(3) 0.7426(2) 0.9258(2) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.8412 0.8182 0.9536 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6980(3) 0.6777(2) 0.9341(2) 0.0252(5) Uani 1 1 d . . . . .
C12 C 0.6602(3) 0.5650(2) 0.8950(2) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.5854 0.5192 0.8997 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7318(3) 0.5191(2) 0.8489(2) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.6896(3) 0.3971(2) 0.8146(2) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.7691 0.3866 0.8572 0.029 Uiso 1 1 calc R U . . .
H14B H 0.6129 0.3659 0.8297 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5270(3) 0.3544(2) 0.6293(2) 0.0244(5) Uani 1 1 d . . . . .
H15A H 0.5229 0.4180 0.6733 0.029 Uiso 1 1 calc R U . . .
H15B H 0.4384 0.2909 0.6013 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5438(3) 0.3721(2) 0.5360(2) 0.0239(5) Uani 1 1 d . . . . .
C17 C 0.4291(3) 0.3516(2) 0.4428(2) 0.0292(6) Uani 1 1 d . . . . .
H17 H 0.3375 0.3177 0.4323 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4529(3) 0.3823(2) 0.3656(2) 0.0319(6) Uani 1 1 d . . . . .
H18 H 0.3776 0.3685 0.3020 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5911(4) 0.4341(2) 0.3848(2) 0.0321(6) Uani 1 1 d . . . . .
H19 H 0.6101 0.4584 0.3358 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6997(3) 0.4488(2) 0.4775(2) 0.0292(6) Uani 1 1 d . . . . .
H20 H 0.7920 0.4821 0.4893 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1092(4) 0.5299(3) 0.6917(4) 0.0525(10) Uani 1 1 d . . . . .
H21A H 1.1655 0.5345 0.6547 0.063 Uiso 1 1 calc R U . . .
H21B H 1.0948 0.5953 0.7096 0.063 Uiso 1 1 calc R U . . .
H21C H 1.1571 0.5229 0.7569 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0578(4) 0.4088(3) 0.8820(3) 0.0433(8) Uani 1 1 d . . . . .
H22A H 1.0942 0.3642 0.9118 0.052 Uiso 1 1 calc R U . . .
H22B H 1.1306 0.4611 0.8772 0.052 Uiso 1 1 calc R U . . .
H22C H 1.0273 0.4471 0.9278 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0982(4) -0.0116(3) 0.3647(3) 0.0503(9) Uani 1 1 d . . . . .
H23A H 0.0012 -0.0581 0.3119 0.060 Uiso 1 1 calc R U . . .
H23B H 0.1178 -0.0260 0.4279 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1152 0.0641 0.3839 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1236(4) -0.0978(3) 0.2037(3) 0.0456(8) Uani 1 1 d . . . . .
H24A H 0.0229 -0.1311 0.1758 0.055 Uiso 1 1 calc R U . . .
H24B H 0.1484 -0.0504 0.1699 0.055 Uiso 1 1 calc R U . . .
H24C H 0.1551 -0.1541 0.1886 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6574(3) 0.0991(2) 0.3276(2) 0.0298(6) Uani 1 1 d . . . . .
C26 C 0.5717(4) 0.0186(3) 0.2068(3) 0.0396(8) Uani 1 1 d . . . . .
H26A H 0.6323 0.0256 0.1734 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5336 -0.0554 0.2001 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4958 0.0354 0.1717 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7817(4) 0.0731(3) 0.3791(3) 0.0372(7) Uani 1 1 d . . . . .
H27A H 0.8368 0.0785 0.3412 0.045 Uiso 1 1 calc R U . . .
H27B H 0.8399 0.1247 0.4536 0.045 Uiso 1 1 calc R U . . .
H27C H 0.7462 -0.0001 0.3747 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7147(4) 0.2163(2) 0.3334(3) 0.0360(7) Uani 1 1 d . . . . .
H28A H 0.7721 0.2216 0.2974 0.043 Uiso 1 1 calc R U . . .
H28B H 0.6370 0.2317 0.2988 0.043 Uiso 1 1 calc R U . . .
H28C H 0.7705 0.2686 0.4078 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0064(3) 0.7758(2) 0.8670(3) 0.0320(6) Uani 1 1 d . . . . .
C30 C 1.0346(4) 0.8974(3) 0.9132(3) 0.0452(9) Uani 1 1 d . . . . .
H30A H 0.9500 0.9044 0.8770 0.054 Uiso 1 1 calc R U . . .
H30B H 1.0628 0.9233 0.9892 0.054 Uiso 1 1 calc R U . . .
H30C H 1.1085 0.9402 0.9022 0.054 Uiso 1 1 calc R U . . .
C31 C 1.1442(3) 0.7681(3) 0.9270(3) 0.0392(7) Uani 1 1 d . . . . .
H31A H 1.1294 0.6928 0.8996 0.047 Uiso 1 1 calc R U . . .
H31B H 1.2174 0.8118 0.9159 0.047 Uiso 1 1 calc R U . . .
H31C H 1.1717 0.7949 1.0029 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9646(4) 0.7424(3) 0.7458(3) 0.0395(7) Uani 1 1 d . . . . .
H32A H 0.8785 0.7479 0.7104 0.047 Uiso 1 1 calc R U . . .
H32B H 1.0384 0.7905 0.7384 0.047 Uiso 1 1 calc R U . . .
H32C H 0.9509 0.6680 0.7132 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6211(3) 0.7306(2) 0.9853(2) 0.0287(6) Uani 1 1 d . . . . .
C34 C 0.7244(4) 0.8122(3) 1.1029(3) 0.0419(8) Uani 1 1 d . . . . .
H34A H 0.8028 0.8667 1.1054 0.050 Uiso 1 1 calc R U . . .
H34B H 0.6772 0.8474 1.1335 0.050 Uiso 1 1 calc R U . . .
H34C H 0.7580 0.7737 1.1435 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5643(5) 0.7930(3) 0.9234(3) 0.0503(9) Uani 1 1 d . . . . .
H35A H 0.6408 0.8470 0.9235 0.060 Uiso 1 1 calc R U . . .
H35B H 0.4959 0.7423 0.8501 0.060 Uiso 1 1 calc R U . . .
H35C H 0.5204 0.8289 0.9575 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4981(4) 0.6454(3) 0.9841(3) 0.0472(9) Uani 1 1 d . . . . .
H36A H 0.4318 0.5933 0.9108 0.057 Uiso 1 1 calc R U . . .
H36B H 0.5329 0.6077 1.0253 0.057 Uiso 1 1 calc R U . . .
H36C H 0.4520 0.6815 1.0153 0.057 Uiso 1 1 calc R U . . .
H1 H 0.968(5) 0.311(4) 0.740(4) 0.053(13) Uiso 1 1 d . . . . .
H2 H 0.989(4) 0.385(3) 0.602(3) 0.041(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(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 N2 99.70(9) . . ?
O2 Ni1 N1 94.35(8) . . ?
N2 Ni1 N1 82.23(9) . . ?
O2 Ni1 O3 91.86(9) . . ?
N2 Ni1 O3 93.46(9) . . ?
N1 Ni1 O3 172.95(9) . . ?
O2 Ni1 O1 169.62(8) . . ?
N2 Ni1 O1 89.32(8) . . ?
N1 Ni1 O1 91.95(8) . . ?
O3 Ni1 O1 82.39(8) . . ?
O2 Ni1 O4 89.66(9) . . ?
N2 Ni1 O4 170.24(9) . . ?
N1 Ni1 O4 94.38(9) . . ?
O3 Ni1 O4 88.97(9) . . ?
O1 Ni1 O4 81.63(8) . . ?
O5 Cl1 O8 112.2(3) . . ?
O5 Cl1 O6 107.1(3) . . ?
O8 Cl1 O6 107.36(19) . . ?
O5 Cl1 O7 109.2(2) . . ?
O8 Cl1 O7 111.2(2) . . ?
O6 Cl1 O7 109.7(2) . . ?
C1 O1 Ni1 123.31(17) . . ?
C8 O2 Ni1 125.08(17) . . ?
C21 O3 Ni1 123.0(2) . . ?
C21 O3 H2 109(3) . . ?
Ni1 O3 H2 108(3) . . ?
C22 O4 Ni1 126.3(2) . . ?
C22 O4 H1 108(3) . . ?
Ni1 O4 H1 100(3) . . ?
C15 N1 C14 110.9(2) . . ?
C15 N1 C7 110.6(2) . . ?
C14 N1 C7 108.88(19) . . ?
C15 N1 Ni1 110.38(16) . . ?
C14 N1 Ni1 108.15(16) . . ?
C7 N1 Ni1 107.80(16) . . ?
C16 N2 C20 118.3(3) . . ?
C16 N2 Ni1 113.34(18) . . ?
C20 N2 Ni1 126.7(2) . . ?
C4 N3 C24 121.5(3) . . ?
C4 N3 C23 120.5(3) . . ?
C24 N3 C23 116.5(3) . . ?
O1 C1 C6 119.7(2) . . ?
O1 C1 C2 122.4(2) . . ?
C6 C1 C2 117.8(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C25 121.3(3) . . ?
C1 C2 C25 120.3(3) . . ?
C2 C3 C4 123.3(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N3 C4 C5 120.5(3) . . ?
N3 C4 C3 121.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 120.1(2) . . ?
C1 C6 C7 118.5(2) . . ?
N1 C7 C6 112.0(2) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C13 121.4(2) . . ?
O2 C8 C9 121.0(2) . . ?
C13 C8 C9 117.6(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 C29 121.7(2) . . ?
C8 C9 C29 119.8(2) . . ?
C11 C10 C9 124.1(2) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 C10 116.5(2) . . ?
C12 C11 C33 122.9(2) . . ?
C10 C11 C33 120.6(2) . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 121.5(2) . . ?
C12 C13 C14 118.3(2) . . ?
C8 C13 C14 120.2(2) . . ?
N1 C14 C13 113.0(2) . . ?
N1 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 112.2(2) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C17 122.2(3) . . ?
N2 C16 C15 115.9(2) . . ?
C17 C16 C15 121.7(2) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 C27 111.5(2) . . ?
C2 C25 C26 111.9(3) . . ?
C27 C25 C26 107.7(2) . . ?
C2 C25 C28 109.0(2) . . ?
C27 C25 C28 109.4(3) . . ?
C26 C25 C28 107.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 107.8(3) . . ?
C31 C29 C9 110.1(3) . . ?
C30 C29 C9 112.7(2) . . ?
C31 C29 C32 111.2(3) . . ?
C30 C29 C32 105.6(3) . . ?
C9 C29 C32 109.3(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 108.1(3) . . ?
C36 C33 C35 108.7(3) . . ?
C34 C33 C35 108.5(3) . . ?
C36 C33 C11 112.1(2) . . ?
C34 C33 C11 109.7(3) . . ?
C35 C33 C11 109.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 1.9714(19) . ?
Ni1 N2 2.070(2) . ?
Ni1 N1 2.081(2) . ?
Ni1 O3 2.107(2) . ?
Ni1 O1 2.1120(19) . ?
Ni1 O4 2.134(2) . ?
Cl1 O5 1.401(3) . ?
Cl1 O8 1.412(3) . ?
Cl1 O6 1.425(3) . ?
Cl1 O7 1.427(3) . ?
O1 C1 1.276(3) . ?
O2 C8 1.319(3) . ?
O3 C21 1.422(4) . ?
O3 H2 0.78(4) . ?
O4 C22 1.437(4) . ?
O4 H1 0.78(4) . ?
N1 C15 1.478(4) . ?
N1 C14 1.493(3) . ?
N1 C7 1.495(3) . ?
N2 C16 1.341(4) . ?
N2 C20 1.352(4) . ?
N3 C4 1.355(4) . ?
N3 C24 1.446(4) . ?
N3 C23 1.469(5) . ?
C1 C6 1.449(4) . ?
C1 C2 1.464(4) . ?
C2 C3 1.364(4) . ?
C2 C25 1.535(4) . ?
C3 C4 1.430(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(4) . ?
C5 C6 1.359(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.413(4) . ?
C8 C9 1.436(4) . ?
C9 C10 1.399(4) . ?
C9 C29 1.540(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(4) . ?
C11 C33 1.541(4) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.513(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.507(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.387(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.536(5) . ?
C25 C26 1.543(4) . ?
C25 C28 1.543(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.538(5) . ?
C29 C30 1.538(4) . ?
C29 C32 1.545(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.524(4) . ?
C33 C34 1.530(4) . ?
C33 C35 1.530(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H1 O6 . . . 2.768(6) 0.78(6) 2.00(6) 170(4) no
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 O1 C1 C6 -39.0(3) . . . . ?
Ni1 O1 C1 C2 138.0(2) . . . . ?
O1 C1 C2 C3 -171.3(3) . . . . ?
C6 C1 C2 C3 5.8(4) . . . . ?
O1 C1 C2 C25 4.3(4) . . . . ?
C6 C1 C2 C25 -178.6(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C25 C2 C3 C4 -175.7(3) . . . . ?
C24 N3 C4 C5 -179.3(3) . . . . ?
C23 N3 C4 C5 15.0(5) . . . . ?
C24 N3 C4 C3 3.8(5) . . . . ?
C23 N3 C4 C3 -161.9(3) . . . . ?
C2 C3 C4 N3 171.9(3) . . . . ?
C2 C3 C4 C5 -5.1(4) . . . . ?
N3 C4 C5 C6 -172.5(3) . . . . ?
C3 C4 C5 C6 4.5(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 177.0(2) . . . . ?
O1 C1 C6 C5 170.8(3) . . . . ?
C2 C1 C6 C5 -6.4(4) . . . . ?
O1 C1 C6 C7 -5.1(4) . . . . ?
C2 C1 C6 C7 177.7(2) . . . . ?
C15 N1 C7 C6 51.2(3) . . . . ?
C14 N1 C7 C6 173.4(2) . . . . ?
Ni1 N1 C7 C6 -69.5(2) . . . . ?
C5 C6 C7 N1 -108.4(3) . . . . ?
C1 C6 C7 N1 67.5(3) . . . . ?
Ni1 O2 C8 C13 33.7(4) . . . . ?
Ni1 O2 C8 C9 -146.9(2) . . . . ?
O2 C8 C9 C10 179.4(3) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
O2 C8 C9 C29 1.0(4) . . . . ?
C13 C8 C9 C29 -179.6(3) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C29 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C9 C10 C11 C33 -178.5(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C33 C11 C12 C13 -180.0(3) . . . . ?
C11 C12 C13 C8 -1.8(4) . . . . ?
C11 C12 C13 C14 176.5(3) . . . . ?
O2 C8 C13 C12 -178.0(3) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
O2 C8 C13 C14 3.9(4) . . . . ?
C9 C8 C13 C14 -175.5(3) . . . . ?
C15 N1 C14 C13 -56.2(3) . . . . ?
C7 N1 C14 C13 -178.2(2) . . . . ?
Ni1 N1 C14 C13 65.0(2) . . . . ?
C12 C13 C14 N1 122.0(3) . . . . ?
C8 C13 C14 N1 -59.7(3) . . . . ?
C14 N1 C15 C16 138.5(2) . . . . ?
C7 N1 C15 C16 -100.6(2) . . . . ?
Ni1 N1 C15 C16 18.7(3) . . . . ?
C20 N2 C16 C17 4.4(4) . . . . ?
Ni1 N2 C16 C17 -161.9(2) . . . . ?
C20 N2 C16 C15 -170.7(2) . . . . ?
Ni1 N2 C16 C15 23.0(3) . . . . ?
N1 C15 C16 N2 -28.2(3) . . . . ?
N1 C15 C16 C17 156.7(2) . . . . ?
N2 C16 C17 C18 -2.8(4) . . . . ?
C15 C16 C17 C18 172.0(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 2.9(4) . . . . ?
C16 N2 C20 C19 -2.3(4) . . . . ?
Ni1 N2 C20 C19 161.9(2) . . . . ?
C18 C19 C20 N2 -1.3(4) . . . . ?
C3 C2 C25 C27 -125.3(3) . . . . ?
C1 C2 C25 C27 59.3(3) . . . . ?
C3 C2 C25 C26 -4.6(4) . . . . ?
C1 C2 C25 C26 179.9(3) . . . . ?
C3 C2 C25 C28 113.8(3) . . . . ?
C1 C2 C25 C28 -61.6(3) . . . . ?
C10 C9 C29 C31 120.7(3) . . . . ?
C8 C9 C29 C31 -61.0(4) . . . . ?
C10 C9 C29 C30 0.3(4) . . . . ?
C8 C9 C29 C30 178.6(3) . . . . ?
C10 C9 C29 C32 -116.9(3) . . . . ?
C8 C9 C29 C32 61.5(4) . . . . ?
C12 C11 C33 C36 -2.0(4) . . . . ?
C10 C11 C33 C36 178.7(3) . . . . ?
C12 C11 C33 C34 118.2(3) . . . . ?
C10 C11 C33 C34 -61.1(4) . . . . ?
C12 C11 C33 C35 -122.7(3) . . . . ?
C10 C11 C33 C35 58.0(4) . . . . ?
