#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:02 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706751.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_7706751
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         'C35 H53 Cl N2 Ni O9'
_chemical_formula_sum            'C35 H53 Cl N2 Ni O9'
_chemical_formula_weight         739.96
_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                106.612(8)
_cell_angle_beta                 110.723(8)
_cell_angle_gamma                106.927(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1065(9)
_cell_length_b                   14.0921(11)
_cell_length_c                   14.4840(13)
_cell_measurement_reflns_used    13514
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.02
_cell_volume                     1826.8(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 0.990
_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  0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_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            17355
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.090
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             788.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8295
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²+4.9220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5704
_reflns_number_total             8295
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00105a2.cif
_cod_data_source_block           191211NiOMeL
_cod_depositor_comments
'Adding full bibliography for 7706749--7706752.cif.'
_cod_database_code               7706751
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 0.80268(6) 0.38664(5) 0.66710(5) 0.02961(19) Uani 1 1 d . . . . .
Cl1 Cl 1.13921(15) 0.26081(12) 0.59578(12) 0.0490(4) Uani 1 1 d . . . . .
O1 O 0.7387(4) 0.2170(3) 0.5459(3) 0.0354(8) Uani 1 1 d D . . . .
H4 H 0.821(3) 0.220(3) 0.542(5) 0.09(3) Uiso 1 1 d D . . . .
O2 O 0.8919(3) 0.5291(3) 0.7936(3) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.1630(5) -0.0606(5) 0.2799(4) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.9685(4) 0.4334(3) 0.6293(3) 0.0442(9) Uani 1 1 d D . . . .
H2 H 1.007(5) 0.384(4) 0.633(5) 0.034(14) Uiso 1 1 d D . . . .
O5 O 0.9178(5) 0.3276(4) 0.7706(3) 0.0462(11) Uani 1 1 d . . . . .
H1 H 0.906(9) 0.279(6) 0.744(7) 0.06(3) Uiso 1 1 d . . . . .
O6 O 1.1147(9) 0.2701(10) 0.4995(7) 0.168(4) Uani 1 1 d . . . . .
O7 O 1.0123(5) 0.2337(5) 0.6075(5) 0.0807(17) Uani 1 1 d . . . . .
O8 O 1.2518(6) 0.3598(4) 0.6867(5) 0.0835(17) Uani 1 1 d . . . . .
O9 O 1.1800(7) 0.1764(5) 0.5926(8) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.6198(4) 0.3221(3) 0.6800(3) 0.0284(8) Uani 1 1 d . . . . .
N2 N 0.6664(4) 0.4077(3) 0.5432(3) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.5946(5) 0.1424(4) 0.4734(4) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.5422(5) 0.0821(4) 0.3608(4) 0.0325(10) Uani 1 1 d . . . . .
C3 C 0.3955(6) 0.0165(4) 0.3009(4) 0.0437(13) Uani 1 1 d . . . . .
H3 H 0.3545 -0.0263 0.2243 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3058(6) 0.0105(5) 0.3485(5) 0.0516(16) Uani 1 1 d . . . . .
C5 C 0.3613(6) 0.0700(4) 0.4595(5) 0.0439(13) Uani 1 1 d . . . . .
H5 H 0.3004 0.0655 0.4921 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5079(5) 0.1369(4) 0.5234(4) 0.0325(10) Uani 1 1 d . . . . .
C7 C 0.5701(6) 0.2018(4) 0.6457(4) 0.0355(11) Uani 1 1 d . . . . .
H7A H 0.4965 0.1754 0.6675 0.043 Uiso 1 1 calc R U . . .
H7B H 0.6517 0.1880 0.6846 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8249(5) 0.5695(4) 0.8425(4) 0.0326(10) Uani 1 1 d . . . . .
C9 C 0.8742(5) 0.6858(4) 0.8986(4) 0.0349(11) Uani 1 1 d . . . . .
C10 C 0.7934(5) 0.7233(4) 0.9418(4) 0.0359(11) Uani 1 1 d . . . . .
H10 H 0.8268 0.8005 0.9798 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6660(5) 0.6531(4) 0.9322(4) 0.0329(10) Uani 1 1 d . . . . .
C12 C 0.6254(6) 0.5411(4) 0.8834(4) 0.0345(11) Uani 1 1 d . . . . .
H12 H 0.5412 0.4915 0.8778 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7050(5) 0.4984(4) 0.8419(4) 0.0327(10) Uani 1 1 d . . . . .
C14 C 0.6611(5) 0.3772(4) 0.7997(4) 0.0325(10) Uani 1 1 d . . . . .
H14A H 0.5788 0.3426 0.8104 0.039 Uiso 1 1 calc R U . . .
H14B H 0.7412 0.3646 0.8432 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6928(5) 0.4413(4) 0.4716(4) 0.0334(10) Uani 1 1 d . . . . .
H15 H 0.7895 0.4746 0.4868 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5884(6) 0.4303(4) 0.3780(4) 0.0388(11) Uani 1 1 d . . . . .
H16 H 0.6120 0.4561 0.3300 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4452(6) 0.3798(4) 0.3547(4) 0.0393(12) Uani 1 1 d . . . . .
H17 H 0.3696 0.3673 0.2886 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4168(5) 0.3491(4) 0.4281(4) 0.0364(11) Uani 1 1 d . . . . .
H18 H 0.3208 0.3169 0.4147 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5286(5) 0.3648(4) 0.5233(4) 0.0302(10) Uani 1 1 d . . . . .
C20 C 0.5059(5) 0.3442(4) 0.6129(4) 0.0310(10) Uani 1 1 d . . . . .
H20A H 0.5035 0.4092 0.6604 0.037 Uiso 1 1 calc R U . . .
H20B H 0.4122 0.2803 0.5803 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0638(7) -0.0316(8) 0.3078(7) 0.093(3) Uani 1 1 d . . . . .
H21A H -0.0339 -0.0877 0.2538 0.112 Uiso 1 1 calc R U . . .
H21B H 0.0828 -0.0272 0.3807 0.112 Uiso 1 1 calc R U . . .
H21C H 0.0742 0.0400 0.3081 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6367(6) 0.0867(4) 0.3054(4) 0.0357(11) Uani 1 1 d . . . . .
C23 C 0.7186(7) 0.2057(4) 0.3259(5) 0.0468(13) Uani 1 1 d . . . . .
H23A H 0.7787 0.2073 0.2899 0.056 Uiso 1 1 calc R U . . .
H23B H 0.6502 0.2337 0.2959 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7792 0.2521 0.4049 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7432(6) 0.0393(4) 0.3471(5) 0.0405(12) Uani 1 1 d . . . . .
H24A H 0.8025 0.0431 0.3106 0.049 Uiso 1 1 calc R U . . .
H24B H 0.8045 0.0824 0.4265 0.049 Uiso 1 1 calc DR U . . .
H24C H 0.6899 -0.0376 0.3306 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5474(7) 0.0161(5) 0.1802(5) 0.0483(14) Uani 1 1 d . . . . .
H25A H 0.6111 0.0208 0.1474 0.058 Uiso 1 1 calc R U . . .
H25B H 0.4957 -0.0608 0.1646 0.058 Uiso 1 1 calc R U . . .
H25C H 0.4786 0.0434 0.1491 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5806(6) 0.7015(4) 0.9783(4) 0.0391(12) Uani 1 1 d . . . . .
C27 C 0.5584(9) 0.7874(7) 0.9400(7) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.5087 0.7542 0.8597 0.084 Uiso 1 1 calc R U . . .
H27B H 0.5005 0.8150 0.9675 0.084 Uiso 1 1 calc R U . . .
H27C H 0.6515 0.8485 0.9679 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6575(7) 0.7493(6) 1.1028(5) 0.0630(19) Uani 1 1 d . . . . .
H28A H 0.6703 0.6920 1.1251 0.076 Uiso 1 1 calc R U . . .
H28B H 0.7514 0.8102 1.1320 0.076 Uiso 1 1 calc R U . . .
H28C H 0.6004 0.7766 1.1316 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4312(6) 0.6130(5) 0.9385(5) 0.0542(16) Uani 1 1 d . . . . .
H29A H 0.4401 0.5553 0.9615 0.065 Uiso 1 1 calc R U . . .
H29B H 0.3806 0.6464 0.9702 0.065 Uiso 1 1 calc R U . . .
H29C H 0.3772 0.5808 0.8584 0.065 Uiso 1 1 calc R U . . .
C30 C 1.0100(6) 0.7670(4) 0.9081(5) 0.0425(13) Uani 1 1 d . . . . .
C31 C 1.0503(7) 0.8876(5) 0.9791(6) 0.0553(16) Uani 1 1 d . . . . .
H31A H 1.0676 0.8970 1.0531 0.066 Uiso 1 1 calc R U . . .
H31B H 1.1372 0.9365 0.9831 0.066 Uiso 1 1 calc R U . . .
H31C H 0.9717 0.9058 0.9463 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9841(7) 0.7557(5) 0.7941(6) 0.0529(15) Uani 1 1 d . . . . .
H32A H 1.0703 0.8073 0.7996 0.064 Uiso 1 1 calc R U . . .
H32B H 0.9614 0.6802 0.7480 0.064 Uiso 1 1 calc R U . . .
H32C H 0.9038 0.7723 0.7615 0.064 Uiso 1 1 calc R U . . .
C33 C 1.1390(6) 0.7448(5) 0.9635(5) 0.0545(16) Uani 1 1 d . . . . .
H33A H 1.1537 0.7526 1.0366 0.065 Uiso 1 1 calc R U . . .
H33B H 1.1202 0.6699 0.9190 0.065 Uiso 1 1 calc R U . . .
H33C H 1.2251 0.7979 0.9701 0.065 Uiso 1 1 calc R U . . .
C34 C 1.0816(6) 0.5396(5) 0.6785(6) 0.0567(17) Uani 1 1 d . . . . .
H34A H 1.1445 0.5385 0.6452 0.068 Uiso 1 1 calc R U . . .
H34B H 1.0425 0.5917 0.6672 0.068 Uiso 1 1 calc R U . . .
H34C H 1.1365 0.5623 0.7572 0.068 Uiso 1 1 calc R U . . .
C35 C 1.0522(6) 0.3965(6) 0.8680(5) 0.0528(15) Uani 1 1 d . . . . .
H35A H 1.0844 0.3513 0.9018 0.063 Uiso 1 1 calc R U . . .
H35B H 1.1232 0.4339 0.8494 0.063 Uiso 1 1 calc R U . . .
H35C H 1.0413 0.4514 0.9195 0.063 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
Cl Cl 0.1484 0.1585
;
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)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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 103.00(15) . . ?
O2 Ni1 N1 96.04(14) . . ?
N2 Ni1 N1 82.29(16) . . ?
O2 Ni1 O4 92.17(15) . . ?
N2 Ni1 O4 92.90(16) . . ?
N1 Ni1 O4 171.24(15) . . ?
O2 Ni1 O5 89.22(16) . . ?
N2 Ni1 O5 167.45(17) . . ?
N1 Ni1 O5 93.72(17) . . ?
O4 Ni1 O5 89.43(17) . . ?
O2 Ni1 O1 167.39(13) . . ?
N2 Ni1 O1 89.31(14) . . ?
N1 Ni1 O1 88.24(14) . . ?
O4 Ni1 O1 84.36(14) . . ?
O5 Ni1 O1 78.64(15) . . ?
O6 Cl1 O9 107.7(7) . . ?
O6 Cl1 O8 110.4(5) . . ?
O9 Cl1 O8 108.7(4) . . ?
O6 Cl1 O7 111.3(5) . . ?
O9 Cl1 O7 108.4(4) . . ?
O8 Cl1 O7 110.2(3) . . ?
C1 O1 Ni1 121.8(3) . . ?
C1 O1 H4 131(2) . . ?
Ni1 O1 H4 104.7(17) . . ?
C8 O2 Ni1 125.3(3) . . ?
C4 O3 C21 116.5(5) . . ?
C34 O4 Ni1 126.5(3) . . ?
C34 O4 H2 108(3) . . ?
Ni1 O4 H2 106(3) . . ?
C35 O5 Ni1 124.1(4) . . ?
C35 O5 H1 117(8) . . ?
Ni1 O5 H1 112(8) . . ?
C20 N1 C7 110.3(4) . . ?
C20 N1 C14 110.6(3) . . ?
C7 N1 C14 108.5(4) . . ?
C20 N1 Ni1 110.6(3) . . ?
C7 N1 Ni1 110.2(3) . . ?
C14 N1 Ni1 106.6(3) . . ?
C15 N2 C19 117.7(4) . . ?
C15 N2 Ni1 128.0(3) . . ?
C19 N2 Ni1 113.3(3) . . ?
C6 C1 C2 123.3(4) . . ?
C6 C1 O1 113.4(4) . . ?
C2 C1 O1 123.2(4) . . ?
C3 C2 C1 115.2(4) . . ?
C3 C2 C22 121.2(4) . . ?
C1 C2 C22 123.6(4) . . ?
C2 C3 C4 122.8(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 O3 123.0(5) . . ?
C5 C4 C3 120.4(5) . . ?
O3 C4 C3 116.6(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 119.5(4) . . ?
C1 C6 C7 121.3(4) . . ?
N1 C7 C6 112.8(4) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C13 120.6(4) . . ?
O2 C8 C9 120.9(5) . . ?
C13 C8 C9 118.5(4) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 C30 121.1(4) . . ?
C8 C9 C30 120.6(4) . . ?
C9 C10 C11 123.6(5) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 116.9(4) . . ?
C12 C11 C26 122.8(5) . . ?
C10 C11 C26 120.2(4) . . ?
C11 C12 C13 122.1(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 C14 118.6(5) . . ?
C8 C13 C14 121.2(4) . . ?
C13 C14 N1 113.2(4) . . ?
C13 C14 H14A 108.9 . . ?
N1 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
N1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 123.7(5) . . ?
N2 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N2 C19 C18 121.3(5) . . ?
N2 C19 C20 116.1(4) . . ?
C18 C19 C20 122.4(4) . . ?
N1 C20 C19 111.8(4) . . ?
N1 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
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 . . ?
C2 C22 C23 110.5(4) . . ?
C2 C22 C25 111.6(4) . . ?
C23 C22 C25 107.6(5) . . ?
C2 C22 C24 110.9(4) . . ?
C23 C22 C24 110.1(5) . . ?
C25 C22 C24 106.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 111.4(6) . . ?
C27 C26 C29 106.5(5) . . ?
C28 C26 C29 106.8(5) . . ?
C27 C26 C11 110.6(5) . . ?
C28 C26 C11 109.8(4) . . ?
C29 C26 C11 111.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C9 109.0(4) . . ?
C32 C30 C31 107.9(5) . . ?
C9 C30 C31 112.1(4) . . ?
C32 C30 C33 110.9(5) . . ?
C9 C30 C33 110.4(5) . . ?
C31 C30 C33 106.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 1.955(3) . ?
Ni1 N2 2.060(4) . ?
Ni1 N1 2.068(4) . ?
Ni1 O4 2.083(4) . ?
Ni1 O5 2.132(4) . ?
Ni1 O1 2.242(3) . ?
Cl1 O6 1.375(8) . ?
Cl1 O9 1.385(6) . ?
Cl1 O8 1.418(5) . ?
Cl1 O7 1.433(5) . ?
O1 C1 1.403(6) . ?
O1 H4 0.92(2) . ?
O2 C8 1.330(5) . ?
O3 C4 1.377(7) . ?
O3 C21 1.423(9) . ?
O4 C34 1.409(7) . ?
O4 H2 0.918(19) . ?
O5 C35 1.430(7) . ?
O5 H1 0.63(8) . ?
N1 C20 1.474(6) . ?
N1 C7 1.485(6) . ?
N1 C14 1.510(6) . ?
N2 C15 1.342(6) . ?
N2 C19 1.356(6) . ?
C1 C6 1.393(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.388(7) . ?
C2 C22 1.528(7) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.410(7) . ?
C8 C9 1.431(7) . ?
C9 C10 1.400(7) . ?
C9 C30 1.537(8) . ?
C10 C11 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 C26 1.541(6) . ?
C12 C13 1.408(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.495(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.538(7) . ?
C22 C25 1.544(7) . ?
C22 C24 1.546(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.515(9) . ?
C26 C28 1.522(8) . ?
C26 C29 1.532(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.523(9) . ?
C30 C31 1.542(7) . ?
C30 C33 1.545(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
O1 H4 O7 . . . 2.763(7) 0.921 1.924 150.5 no
O4 H2 O7 . . . 2.941(9) 0.918 2.070 158.0 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 -45.6(5) . . . . ?
Ni1 O1 C1 C2 132.3(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
O1 C1 C2 C3 -176.9(5) . . . . ?
C6 C1 C2 C22 -179.3(5) . . . . ?
O1 C1 C2 C22 3.0(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C22 C2 C3 C4 -179.7(5) . . . . ?
C21 O3 C4 C5 32.8(12) . . . . ?
C21 O3 C4 C3 -150.1(8) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C2 C3 C4 O3 -178.1(6) . . . . ?
O3 C4 C5 C6 177.5(6) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
O1 C1 C6 C5 176.8(4) . . . . ?
C2 C1 C6 C7 178.7(5) . . . . ?
O1 C1 C6 C7 -3.4(7) . . . . ?
C20 N1 C7 C6 51.3(5) . . . . ?
C14 N1 C7 C6 172.5(4) . . . . ?
Ni1 N1 C7 C6 -71.1(4) . . . . ?
C5 C6 C7 N1 -109.6(5) . . . . ?
C1 C6 C7 N1 70.5(6) . . . . ?
Ni1 O2 C8 C13 29.0(6) . . . . ?
Ni1 O2 C8 C9 -152.3(4) . . . . ?
O2 C8 C9 C10 175.6(4) . . . . ?
C13 C8 C9 C10 -5.6(7) . . . . ?
O2 C8 C9 C30 -2.7(7) . . . . ?
C13 C8 C9 C30 176.1(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C30 C9 C10 C11 177.6(5) . . . . ?
C9 C10 C11 C12 4.5(7) . . . . ?
C9 C10 C11 C26 -177.6(5) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
C26 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C8 -4.3(7) . . . . ?
C11 C12 C13 C14 174.6(4) . . . . ?
O2 C8 C13 C12 -173.2(4) . . . . ?
C9 C8 C13 C12 8.0(7) . . . . ?
O2 C8 C13 C14 8.0(7) . . . . ?
C9 C8 C13 C14 -170.8(4) . . . . ?
C12 C13 C14 N1 119.2(5) . . . . ?
C8 C13 C14 N1 -62.0(6) . . . . ?
C20 N1 C14 C13 -55.6(5) . . . . ?
C7 N1 C14 C13 -176.6(4) . . . . ?
Ni1 N1 C14 C13 64.7(4) . . . . ?
C19 N2 C15 C16 -2.9(7) . . . . ?
Ni1 N2 C15 C16 165.1(4) . . . . ?
N2 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 3.2(7) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C15 N2 C19 C18 4.2(6) . . . . ?
Ni1 N2 C19 C18 -165.5(3) . . . . ?
C15 N2 C19 C20 -171.1(4) . . . . ?
Ni1 N2 C19 C20 19.1(5) . . . . ?
C17 C18 C19 N2 -1.9(7) . . . . ?
C17 C18 C19 C20 173.2(4) . . . . ?
C7 N1 C20 C19 -99.7(4) . . . . ?
C14 N1 C20 C19 140.3(4) . . . . ?
Ni1 N1 C20 C19 22.4(4) . . . . ?
N2 C19 C20 N1 -28.0(5) . . . . ?
C18 C19 C20 N1 156.7(4) . . . . ?
C3 C2 C22 C23 122.5(6) . . . . ?
C1 C2 C22 C23 -57.4(7) . . . . ?
C3 C2 C22 C25 2.8(7) . . . . ?
C1 C2 C22 C25 -177.1(5) . . . . ?
C3 C2 C22 C24 -115.1(6) . . . . ?
C1 C2 C22 C24 65.0(6) . . . . ?
C12 C11 C26 C27 -132.7(6) . . . . ?
C10 C11 C26 C27 49.5(7) . . . . ?
C12 C11 C26 C28 104.0(6) . . . . ?
C10 C11 C26 C28 -73.8(7) . . . . ?
C12 C11 C26 C29 -14.3(7) . . . . ?
C10 C11 C26 C29 167.9(5) . . . . ?
C10 C9 C30 C32 -113.2(5) . . . . ?
C8 C9 C30 C32 65.1(6) . . . . ?
C10 C9 C30 C31 6.1(7) . . . . ?
C8 C9 C30 C31 -175.5(5) . . . . ?
C10 C9 C30 C33 124.7(5) . . . . ?
C8 C9 C30 C33 -57.0(6) . . . . ?
