#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:45:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704586.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_7704586
loop_
_publ_author_name
'Pham, Son Q. T.'
'Richardson, Christopher'
'Kelso, Celine'
'Willis, Anthony C.'
'Ralph, Stephen F.'
_publ_section_title
;
 The effect of isomerism and other structural variations on the
 G-quadruplex DNA-binding properties of some nickel Schiff base complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10360
_journal_page_last               10379
_journal_paper_doi               10.1039/d0dt01370f
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H33 N3 Ni O3'
_chemical_formula_sum            'C33 H33 N3 Ni O3'
_chemical_formula_weight         578.33
_chemical_name_systematic
N-(4-((1-(2-ethyl)piperidine)oxy)benzophenylidene)-N'-(naphthalidine)ethylenediaminenickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.5135(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9200(4)
_cell_length_b                   7.61382(12)
_cell_length_c                   19.7486(3)
_cell_measurement_reflns_used    29870
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.5700
_cell_measurement_theta_min      1.7240
_cell_volume                     2805.73(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'HyPix Bantam HPC'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    8.50    --   20.00  54.00 -97.68  368
  2  ω    -74.00 110.00   0.50    8.50    --   20.00  54.00 -62.93  368
  3  ω    -74.00 110.00   0.50    8.50    --   20.00  54.00 -55.68  368
  4  ω    -74.00 110.00   0.50    8.50    --   20.00  54.00 -55.68  368
  5  ω    -74.00 109.50   0.50    8.50    --   20.00  54.00-133.48  367
  6  ω    -74.00 109.50   0.50    8.50    --   20.00  54.00 164.70  367
  7  ω    -74.00 110.00   0.50    8.50    --   20.00  54.00-120.00  368
  8  ω     60.00 110.00   0.50    8.50    --   20.00  54.00-120.00  100
  9  ω    -69.00  48.00   0.50    8.50    --   20.00  54.00 -80.48  234
 10  ω     85.00 110.00   0.50    8.50    --   20.00  54.00 -80.48   50
 11  ω    -63.00  45.00   0.50    8.50    --   20.00  54.00  30.00  216
 12  ω     51.00  77.00   0.50    8.50    --   20.00  54.00  30.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0363243000
_diffrn_orient_matrix_UB_12      -0.0194346000
_diffrn_orient_matrix_UB_13      -0.0017386000
_diffrn_orient_matrix_UB_21      -0.0072291000
_diffrn_orient_matrix_UB_22      0.0097036000
_diffrn_orient_matrix_UB_23      -0.0361806000
_diffrn_orient_matrix_UB_31      0.0085794000
_diffrn_orient_matrix_UB_32      0.0906426000
_diffrn_orient_matrix_UB_33      0.0035141000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         2.091
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.48a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method 'from DCM/MeOH'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 5621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²+0.7377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                13184
_reflns_number_total             14383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01370f2.cif
_cod_data_source_block           cmpd16_exp_134_tsb
_cod_depositor_comments
;Adding full bibliography for 7704580--7704587.cif.

 Adding full bibliography for 7704580--7704587.cif.
;
_cod_original_cell_volume        2805.73(8)
_cod_database_code               7704586
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C33H33N3Ni1O3
_chemical_oxdiff_usercomment     'TSB 27 from DCM/MeOH'
_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_max   0.911
_shelx_estimated_absorpt_t_min   0.759
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C1A(H1AA,H1AB),
  C26A(H26C,H26D), C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,
 H30D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C2A(H2A),
  C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C14A(H14A),
 C16A(H16A), C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A)
;
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.097
_oxdiff_exptl_absorpt_empirical_full_min 0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.25443(2) 1.44663(4) 0.56421(2) 0.01956(7) Uani 1 1 d . . . . .
O1 O 0.32883(9) 1.4975(2) 0.51679(9) 0.0233(4) Uani 1 1 d . . . . .
O2 O 0.32446(9) 1.3546(2) 0.63029(9) 0.0248(4) Uani 1 1 d . . . . .
O3 O 0.43617(11) 1.1639(3) 0.85228(10) 0.0347(5) Uani 1 1 d . . . . .
N1 N 0.18682(11) 1.5559(3) 0.49971(11) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.17885(11) 1.3755(3) 0.60764(11) 0.0222(4) Uani 1 1 d . . . . .
N3 N 0.58816(14) 1.0206(4) 0.90603(13) 0.0410(6) Uani 1 1 d . . . . .
C1 C 0.11754(14) 1.5777(4) 0.52401(14) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.078744 1.589469 0.485483 0.031 Uiso 1 1 calc R . . . .
H1B H 0.118351 1.681180 0.552798 0.031 Uiso 1 1 calc R . . . .
C2 C 0.19451(14) 1.6219(3) 0.44102(13) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.154828 1.675474 0.415112 0.029 Uiso 1 1 calc R . . . .
C3 C 0.25988(13) 1.6185(3) 0.41287(13) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.26072(14) 1.6786(3) 0.34337(12) 0.0222(5) Uani 1 1 d . . . . .
C5 C 0.20033(15) 1.7550(3) 0.30148(14) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.158408 1.772002 0.319439 0.033 Uiso 1 1 calc R . . . .
C6 C 0.20261(16) 1.8047(4) 0.23433(14) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.162415 1.854846 0.207935 0.038 Uiso 1 1 calc R . . . .
C7 C 0.26530(17) 1.7797(4) 0.20581(15) 0.0369(7) Uani 1 1 d . . . . .
H7 H 0.266335 1.811351 0.160500 0.044 Uiso 1 1 calc R . . . .
C8 C 0.32459(16) 1.7088(4) 0.24510(14) 0.0337(6) Uani 1 1 d . . . . .
H8 H 0.365922 1.692642 0.226070 0.040 Uiso 1 1 calc R . . . .
C9 C 0.32451(14) 1.6592(3) 0.31421(13) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.38724(15) 1.5908(4) 0.35633(14) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.429178 1.579002 0.337926 0.036 Uiso 1 1 calc R . . . .
C11 C 0.38710(14) 1.5426(4) 0.42275(14) 0.0276(5) Uani 1 1 d . . . . .
H11 H 0.429335 1.502236 0.449012 0.033 Uiso 1 1 calc R . . . .
C12 C 0.32349(13) 1.5524(3) 0.45312(13) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.31663(14) 1.2918(3) 0.69066(13) 0.0222(5) Uani 1 1 d . . . . .
C14 C 0.38013(14) 1.2612(3) 0.73845(13) 0.0251(5) Uani 1 1 d . . . . .
H14 H 0.424378 1.288541 0.726515 0.030 Uiso 1 1 calc R . . . .
C15 C 0.37711(14) 1.1912(4) 0.80253(13) 0.0261(5) Uani 1 1 d . . . . .
C16 C 0.31095(15) 1.1415(4) 0.82085(13) 0.0271(5) Uani 1 1 d . . . . .
H16 H 0.309290 1.089158 0.863117 0.032 Uiso 1 1 calc R . . . .
C17 C 0.24923(15) 1.1715(3) 0.77539(13) 0.0264(5) Uani 1 1 d . . . . .
H17 H 0.205731 1.138178 0.787566 0.032 Uiso 1 1 calc R . . . .
C18 C 0.24905(14) 1.2515(3) 0.71028(13) 0.0226(5) Uani 1 1 d . . . . .
C19 C 0.18205(13) 1.2898(3) 0.66566(13) 0.0221(5) Uani 1 1 d . . . . .
C20 C 0.11299(14) 1.2281(3) 0.68650(14) 0.0268(5) Uani 1 1 d . . . . .
C21 C 0.08532(16) 1.3108(4) 0.73962(15) 0.0348(6) Uani 1 1 d . . . . .
H21 H 0.109884 1.404163 0.763119 0.042 Uiso 1 1 calc R . . . .
C22 C 0.02095(19) 1.2534(5) 0.75734(19) 0.0469(9) Uani 1 1 d . . . . .
H22 H 0.002573 1.308247 0.792764 0.056 Uiso 1 1 calc R . . . .
C23 C -0.01571(18) 1.1150(5) 0.7223(2) 0.0502(10) Uani 1 1 d . . . . .
H23 H -0.058525 1.076429 0.734524 0.060 Uiso 1 1 calc R . . . .
C24 C 0.01114(17) 1.0330(4) 0.6689(2) 0.0462(9) Uani 1 1 d . . . . .
H24 H -0.014041 0.940758 0.645267 0.055 Uiso 1 1 calc R . . . .
C25 C 0.07570(15) 1.0887(4) 0.65080(16) 0.0334(6) Uani 1 1 d . . . . .
H25 H 0.093812 1.033695 0.615274 0.040 Uiso 1 1 calc R . . . .
C26 C 0.10812(13) 1.4127(3) 0.56483(13) 0.0261(5) Uani 1 1 d . . . . .
H26A H 0.071982 1.431000 0.593704 0.031 Uiso 1 1 calc R . . . .
H26B H 0.093359 1.315121 0.534148 0.031 Uiso 1 1 calc R . . . .
C27 C 0.50240(16) 1.2384(4) 0.84059(15) 0.0357(7) Uani 1 1 d . . . . .
H27A H 0.496962 1.364156 0.833914 0.043 Uiso 1 1 calc R . . . .
H27B H 0.515870 1.188072 0.799423 0.043 Uiso 1 1 calc R . . . .
C28 C 0.56065(17) 1.2013(5) 0.90193(15) 0.0397(7) Uani 1 1 d . . . . .
H28A H 0.600323 1.280896 0.900177 0.048 Uiso 1 1 calc R . . . .
H28B H 0.541738 1.226798 0.943623 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5405(2) 0.8996(6) 0.9345(2) 0.0628(12) Uani 1 1 d . . . . .
H29A H 0.493119 0.904030 0.906871 0.075 Uiso 1 1 calc R . . . .
H29B H 0.536350 0.936117 0.980768 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5691(3) 0.7100(7) 0.9361(3) 0.0743(14) Uani 1 1 d . . . . .
H30A H 0.537515 0.633307 0.956556 0.089 Uiso 1 1 calc R . . . .
H30B H 0.569713 0.670043 0.889558 0.089 Uiso 1 1 calc R . . . .
C31 C 0.6445(3) 0.7004(9) 0.9774(2) 0.097(2) Uani 1 1 d . . . . .
H31A H 0.663608 0.582886 0.974684 0.116 Uiso 1 1 calc R . . . .
H31B H 0.643219 0.726714 1.025226 0.116 Uiso 1 1 calc R . . . .
C32 C 0.6925(3) 0.8330(8) 0.9485(3) 0.0881(18) Uani 1 1 d . . . . .
H32A H 0.739652 0.833296 0.976589 0.106 Uiso 1 1 calc R . . . .
H32B H 0.697750 0.799031 0.902262 0.106 Uiso 1 1 calc R . . . .
C33 C 0.6602(2) 1.0167(7) 0.9474(2) 0.0675(13) Uani 1 1 d . . . . .
H33A H 0.657550 1.053215 0.993968 0.081 Uiso 1 1 calc R . . . .
H33B H 0.690937 1.098832 0.928444 0.081 Uiso 1 1 calc R . . . .
Ni1A Ni 0.26236(2) 0.95350(4) 0.55999(2) 0.02083(7) Uani 1 1 d . . . . .
O1A O 0.17156(10) 1.0016(2) 0.51254(9) 0.0258(4) Uani 1 1 d . . . . .
O2A O 0.21486(10) 0.8565(3) 0.62473(9) 0.0268(4) Uani 1 1 d . . . . .
O3A O 0.16668(13) 0.6506(3) 0.83397(11) 0.0403(5) Uani 1 1 d . . . . .
N1A N 0.30724(11) 1.0636(3) 0.49521(11) 0.0232(4) Uani 1 1 d . . . . .
N2A N 0.35304(11) 0.8848(3) 0.60409(11) 0.0232(4) Uani 1 1 d . . . . .
N3A N 0.09840(19) 0.7542(4) 0.96246(14) 0.0491(7) Uani 1 1 d . . . . .
C1A C 0.38474(14) 1.0857(4) 0.51980(14) 0.0263(5) Uani 1 1 d . . . . .
H1AA H 0.393554 1.189775 0.548254 0.032 Uiso 1 1 calc R . . . .
H1AB H 0.410330 1.097141 0.481323 0.032 Uiso 1 1 calc R . . . .
C2A C 0.27896(14) 1.1270(3) 0.43590(13) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.309448 1.179684 0.409505 0.029 Uiso 1 1 calc R . . . .
C3A C 0.20370(14) 1.1215(3) 0.40811(13) 0.0225(5) Uani 1 1 d . . . . .
C4A C 0.17820(14) 1.1793(3) 0.33843(13) 0.0251(5) Uani 1 1 d . . . . .
C5A C 0.22274(17) 1.2556(4) 0.29534(14) 0.0306(6) Uani 1 1 d . . . . .
H5A H 0.271035 1.273196 0.312416 0.037 Uiso 1 1 calc R . . . .
C6A C 0.19621(19) 1.3044(4) 0.22861(15) 0.0365(7) Uani 1 1 d . . . . .
H6A H 0.226684 1.355455 0.201794 0.044 Uiso 1 1 calc R . . . .
C7A C 0.12364(19) 1.2779(4) 0.20074(15) 0.0389(7) Uani 1 1 d . . . . .
H7A H 0.106357 1.308290 0.155412 0.047 Uiso 1 1 calc R . . . .
C8A C 0.07864(17) 1.2067(4) 0.24124(14) 0.0352(6) Uani 1 1 d . . . . .
H8A H 0.030566 1.189787 0.223066 0.042 Uiso 1 1 calc R . . . .
C9A C 0.10414(16) 1.1585(3) 0.31029(14) 0.0289(6) Uani 1 1 d . . . . .
C10A C 0.05658(15) 1.0904(4) 0.35301(15) 0.0317(6) Uani 1 1 d . . . . .
H10A H 0.008235 1.077727 0.335012 0.038 Uiso 1 1 calc R . . . .
C11A C 0.08028(15) 1.0438(4) 0.41942(15) 0.0296(6) Uani 1 1 d . . . . .
H11A H 0.047616 1.003328 0.446220 0.036 Uiso 1 1 calc R . . . .
C12A C 0.15495(14) 1.0559(3) 0.44895(13) 0.0232(5) Uani 1 1 d . . . . .
C13A C 0.24274(15) 0.7924(3) 0.68461(13) 0.0249(5) Uani 1 1 d . . . . .
C14A C 0.19506(16) 0.7505(3) 0.73028(14) 0.0290(6) Uani 1 1 d . . . . .
H14A H 0.146239 0.769985 0.716771 0.035 Uiso 1 1 calc R . . . .
C15A C 0.21958(16) 0.6811(4) 0.79482(14) 0.0311(6) Uani 1 1 d . . . . .
C16A C 0.29248(17) 0.6458(4) 0.81631(14) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.308765 0.598133 0.859424 0.039 Uiso 1 1 calc R . . . .
C17A C 0.33951(16) 0.6837(4) 0.77190(14) 0.0303(6) Uani 1 1 d . . . . .
H17A H 0.387816 0.658248 0.785749 0.036 Uiso 1 1 calc R . . . .
C18A C 0.31776(15) 0.7597(3) 0.70595(13) 0.0251(5) Uani 1 1 d . . . . .
C19A C 0.36969(14) 0.7985(3) 0.66192(13) 0.0236(5) Uani 1 1 d . . . . .
C20A C 0.44573(14) 0.7345(3) 0.68226(14) 0.0266(5) Uani 1 1 d . . . . .
C21A C 0.49253(17) 0.8169(4) 0.73438(15) 0.0355(6) Uani 1 1 d . . . . .
H21A H 0.476551 0.909994 0.758328 0.043 Uiso 1 1 calc R . . . .
C22A C 0.56349(18) 0.7599(5) 0.75079(18) 0.0442(8) Uani 1 1 d . . . . .
H22A H 0.594960 0.816453 0.785069 0.053 Uiso 1 1 calc R . . . .
C23A C 0.58700(17) 0.6188(5) 0.71589(19) 0.0459(8) Uani 1 1 d . . . . .
H23A H 0.634146 0.580399 0.727057 0.055 Uiso 1 1 calc R . . . .
C24A C 0.54013(17) 0.5347(4) 0.66423(18) 0.0398(7) Uani 1 1 d . . . . .
H24A H 0.556098 0.440228 0.641026 0.048 Uiso 1 1 calc R . . . .
C25A C 0.46921(15) 0.5917(4) 0.64706(15) 0.0306(6) Uani 1 1 d . . . . .
H25A H 0.437889 0.535342 0.612600 0.037 Uiso 1 1 calc R . . . .
C26A C 0.40901(13) 0.9224(4) 0.56117(13) 0.0263(5) Uani 1 1 d . . . . .
H26C H 0.413691 0.824335 0.530869 0.032 Uiso 1 1 calc R . . . .
H26D H 0.454981 0.942543 0.590014 0.032 Uiso 1 1 calc R . . . .
C27A C 0.1861(2) 0.5821(5) 0.90182(16) 0.0460(8) Uani 1 1 d . . . . .
H27C H 0.223691 0.653095 0.927744 0.055 Uiso 1 1 calc R . . . .
H27D H 0.203549 0.462724 0.900018 0.055 Uiso 1 1 calc R . . . .
C28A C 0.1200(2) 0.5855(5) 0.93590(19) 0.0537(10) Uani 1 1 d . . . . .
H28C H 0.080021 0.542066 0.902970 0.064 Uiso 1 1 calc R . . . .
H28D H 0.127476 0.502826 0.973785 0.064 Uiso 1 1 calc R . . . .
C29A C 0.1455(3) 0.8135(6) 1.0216(2) 0.0702(14) Uani 1 1 d . . . . .
H29C H 0.190590 0.849263 1.008560 0.084 Uiso 1 1 calc R . . . .
H29D H 0.155206 0.717765 1.054201 0.084 Uiso 1 1 calc R . . . .
C30A C 0.1133(3) 0.9690(6) 1.05590(19) 0.0746(14) Uani 1 1 d . . . . .
H30C H 0.071314 0.929856 1.074055 0.089 Uiso 1 1 calc R . . . .
H30D H 0.148028 1.012352 1.093859 0.089 Uiso 1 1 calc R . . . .
C31A C 0.0925(3) 1.1150(5) 1.0047(2) 0.0640(12) Uani 1 1 d . . . . .
H31C H 0.135263 1.165806 0.991688 0.077 Uiso 1 1 calc R . . . .
H31D H 0.067650 1.206520 1.025667 0.077 Uiso 1 1 calc R . . . .
C32A C 0.0444(3) 1.0457(6) 0.9416(2) 0.0692(13) Uani 1 1 d . . . . .
H32C H 0.034544 1.138470 0.907711 0.083 Uiso 1 1 calc R . . . .
H32D H -0.000764 1.007373 0.953717 0.083 Uiso 1 1 calc R . . . .
C33A C 0.0811(2) 0.8904(5) 0.91118(18) 0.0551(10) Uani 1 1 d . . . . .
H33C H 0.049361 0.843557 0.871704 0.066 Uiso 1 1 calc R . . . .
H33D H 0.124556 0.930673 0.896029 0.066 Uiso 1 1 calc R . . . .
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_3
_geom_angle_publ_flag
O1 Ni1 N2 174.68(9) . . ?
O2 Ni1 O1 85.41(8) . . ?
O2 Ni1 N1 175.63(10) . . ?
O2 Ni1 N2 94.61(9) . . ?
N1 Ni1 O1 93.13(9) . . ?
N1 Ni1 N2 87.23(9) . . ?
C12 O1 Ni1 127.23(16) . . ?
C13 O2 Ni1 127.31(17) . . ?
C15 O3 C27 117.1(2) . . ?
C1 N1 Ni1 112.15(16) . . ?
C2 N1 Ni1 128.70(18) . . ?
C2 N1 C1 119.0(2) . . ?
C19 N2 Ni1 128.17(18) . . ?
C19 N2 C26 119.9(2) . . ?
C26 N2 Ni1 111.70(16) . . ?
C28 N3 C33 109.7(3) . . ?
C29 N3 C28 112.0(3) . . ?
C29 N3 C33 110.3(3) . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
N1 C1 C26 105.5(2) . . ?
H1A C1 H1B 108.8 . . ?
C26 C1 H1A 110.6 . . ?
C26 C1 H1B 110.6 . . ?
N1 C2 H2 117.6 . . ?
N1 C2 C3 124.8(2) . . ?
C3 C2 H2 117.6 . . ?
C2 C3 C4 120.3(2) . . ?
C12 C3 C2 119.6(2) . . ?
C12 C3 C4 120.1(2) . . ?
C5 C4 C3 123.2(2) . . ?
C5 C4 C9 117.4(2) . . ?
C9 C4 C3 119.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 118.6(2) . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 C10 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
O1 C12 C3 124.9(2) . . ?
O1 C12 C11 116.6(2) . . ?
C3 C12 C11 118.5(2) . . ?
O2 C13 C14 116.9(2) . . ?
O2 C13 C18 124.3(2) . . ?
C14 C13 C18 118.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
O3 C15 C14 124.1(2) . . ?
O3 C15 C16 115.2(2) . . ?
C14 C15 C16 120.7(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C19 121.6(2) . . ?
C17 C18 C13 117.9(2) . . ?
C17 C18 C19 120.5(2) . . ?
N2 C19 C18 122.8(2) . . ?
N2 C19 C20 118.5(2) . . ?
C18 C19 C20 118.8(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 C25 120.0(3) . . ?
C25 C20 C19 119.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
N2 C26 C1 106.6(2) . . ?
N2 C26 H26A 110.4 . . ?
N2 C26 H26B 110.4 . . ?
C1 C26 H26A 110.4 . . ?
C1 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O3 C27 H27A 109.7 . . ?
O3 C27 H27B 109.7 . . ?
O3 C27 C28 109.7(2) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N3 C28 C27 114.9(3) . . ?
N3 C28 H28A 108.5 . . ?
N3 C28 H28B 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
N3 C29 H29A 109.4 . . ?
N3 C29 H29B 109.4 . . ?
N3 C29 C30 111.1(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.5(5) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C32 109.2(4) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.5(4) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
N3 C33 C32 111.0(4) . . ?
N3 C33 H33A 109.4 . . ?
N3 C33 H33B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O1A Ni1A N2A 174.76(9) . . ?
O2A Ni1A O1A 84.95(8) . . ?
O2A Ni1A N1A 176.56(10) . . ?
O2A Ni1A N2A 94.60(9) . . ?
N1A Ni1A O1A 93.09(9) . . ?
N1A Ni1A N2A 87.60(10) . . ?
C12A O1A Ni1A 127.08(17) . . ?
C13A O2A Ni1A 127.56(18) . . ?
C15A O3A C27A 119.3(3) . . ?
C1A N1A Ni1A 111.64(16) . . ?
C2A N1A Ni1A 128.69(19) . . ?
C2A N1A C1A 119.6(2) . . ?
C19A N2A Ni1A 128.15(18) . . ?
C19A N2A C26A 120.1(2) . . ?
C26A N2A Ni1A 111.45(16) . . ?
C29A N3A C28A 113.4(3) . . ?
C29A N3A C33A 112.7(3) . . ?
C33A N3A C28A 114.8(3) . . ?
N1A C1A H1AA 110.5 . . ?
N1A C1A H1AB 110.5 . . ?
N1A C1A C26A 106.2(2) . . ?
H1AA C1A H1AB 108.7 . . ?
C26A C1A H1AA 110.5 . . ?
C26A C1A H1AB 110.5 . . ?
N1A C2A H2A 117.7 . . ?
N1A C2A C3A 124.6(2) . . ?
C3A C2A H2A 117.7 . . ?
C2A C3A C4A 120.4(2) . . ?
C12A C3A C2A 119.4(2) . . ?
C12A C3A C4A 120.2(2) . . ?
C5A C4A C3A 123.8(2) . . ?
C5A C4A C9A 117.0(2) . . ?
C9A C4A C3A 119.1(2) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A C4A 121.7(3) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 119.6 . . ?
C5A C6A C7A 120.8(3) . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A C6A 119.2(3) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 119.4 . . ?
C7A C8A C9A 121.2(3) . . ?
C9A C8A H8A 119.4 . . ?
C4A C9A C10A 118.9(2) . . ?
C8A C9A C4A 120.1(3) . . ?
C8A C9A C10A 121.0(3) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A C9A 121.6(3) . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A H11A 119.4 . . ?
C10A C11A C12A 121.2(3) . . ?
C12A C11A H11A 119.4 . . ?
O1A C12A C3A 125.7(2) . . ?
O1A C12A C11A 115.6(2) . . ?
C3A C12A C11A 118.7(2) . . ?
O2A C13A C14A 117.2(2) . . ?
O2A C13A C18A 124.2(2) . . ?
C14A C13A C18A 118.6(2) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A C13A 121.4(3) . . ?
C15A C14A H14A 119.3 . . ?
O3A C15A C14A 114.5(3) . . ?
O3A C15A C16A 124.5(3) . . ?
C14A C15A C16A 121.0(3) . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A C15A 118.3(3) . . ?
C17A C16A H16A 120.9 . . ?
C16A C17A H17A 118.4 . . ?
C16A C17A C18A 123.2(3) . . ?
C18A C17A H17A 118.4 . . ?
C13A C18A C19A 121.7(2) . . ?
C17A C18A C13A 117.5(2) . . ?
C17A C18A C19A 120.7(2) . . ?
N2A C19A C18A 122.5(2) . . ?
N2A C19A C20A 118.4(2) . . ?
C18A C19A C20A 119.1(2) . . ?
C21A C20A C19A 120.9(2) . . ?
C21A C20A C25A 120.1(3) . . ?
C25A C20A C19A 119.0(2) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.1(3) . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(3) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.1(3) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.8 . . ?
C23A C24A C25A 120.3(3) . . ?
C25A C24A H24A 119.8 . . ?
C20A C25A H25A 120.3 . . ?
C24A C25A C20A 119.4(3) . . ?
C24A C25A H25A 120.3 . . ?
N2A C26A C1A 106.5(2) . . ?
N2A C26A H26C 110.4 . . ?
N2A C26A H26D 110.4 . . ?
C1A C26A H26C 110.4 . . ?
C1A C26A H26D 110.4 . . ?
H26C C26A H26D 108.6 . . ?
O3A C27A H27C 110.1 . . ?
O3A C27A H27D 110.1 . . ?
O3A C27A C28A 107.9(3) . . ?
H27C C27A H27D 108.4 . . ?
C28A C27A H27C 110.1 . . ?
C28A C27A H27D 110.1 . . ?
N3A C28A C27A 118.1(3) . . ?
N3A C28A H28C 107.8 . . ?
N3A C28A H28D 107.8 . . ?
C27A C28A H28C 107.8 . . ?
C27A C28A H28D 107.8 . . ?
H28C C28A H28D 107.1 . . ?
N3A C29A H29C 109.3 . . ?
N3A C29A H29D 109.3 . . ?
N3A C29A C30A 111.5(4) . . ?
H29C C29A H29D 108.0 . . ?
C30A C29A H29C 109.3 . . ?
C30A C29A H29D 109.3 . . ?
C29A C30A H30C 109.6 . . ?
C29A C30A H30D 109.6 . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A C29A 110.5(3) . . ?
C31A C30A H30C 109.6 . . ?
C31A C30A H30D 109.6 . . ?
C30A C31A H31C 109.6 . . ?
C30A C31A H31D 109.6 . . ?
C30A C31A C32A 110.5(4) . . ?
H31C C31A H31D 108.1 . . ?
C32A C31A H31C 109.6 . . ?
C32A C31A H31D 109.6 . . ?
C31A C32A H32C 109.7 . . ?
C31A C32A H32D 109.7 . . ?
C31A C32A C33A 110.0(4) . . ?
H32C C32A H32D 108.2 . . ?
C33A C32A H32C 109.7 . . ?
C33A C32A H32D 109.7 . . ?
N3A C33A C32A 109.9(3) . . ?
N3A C33A H33C 109.7 . . ?
N3A C33A H33D 109.7 . . ?
C32A C33A H33C 109.7 . . ?
C32A C33A H33D 109.7 . . ?
H33C C33A H33D 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8560(18) . ?
Ni1 O2 1.8381(18) . ?
Ni1 N1 1.847(2) . ?
Ni1 N2 1.865(2) . ?
O1 C12 1.313(3) . ?
O2 C13 1.315(3) . ?
O3 C15 1.376(3) . ?
O3 C27 1.429(4) . ?
N1 C1 1.478(3) . ?
N1 C2 1.293(3) . ?
N2 C19 1.311(3) . ?
N2 C26 1.487(3) . ?
N3 C28 1.468(5) . ?
N3 C29 1.465(5) . ?
N3 C33 1.469(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C26 1.519(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.438(4) . ?
C3 C4 1.450(3) . ?
C3 C12 1.420(4) . ?
C4 C5 1.420(4) . ?
C4 C9 1.428(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(4) . ?
C9 C10 1.430(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.433(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.429(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 C16 1.411(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.423(4) . ?
C18 C19 1.449(4) . ?
C19 C20 1.508(3) . ?
C20 C21 1.398(4) . ?
C20 C25 1.399(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.523(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.540(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.524(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.529(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.525(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Ni1A O1A 1.8523(19) . ?
Ni1A O2A 1.8352(18) . ?
Ni1A N1A 1.849(2) . ?
Ni1A N2A 1.866(2) . ?
O1A C12A 1.310(3) . ?
O2A C13A 1.307(3) . ?
O3A C15A 1.382(3) . ?
O3A C27A 1.428(4) . ?
N1A C1A 1.476(3) . ?
N1A C2A 1.298(3) . ?
N2A C19A 1.310(3) . ?
N2A C26A 1.490(3) . ?
N3A C28A 1.470(4) . ?
N3A C29A 1.420(5) . ?
N3A C33A 1.449(5) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C26A 1.517(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.439(4) . ?
C3A C4A 1.449(3) . ?
C3A C12A 1.413(4) . ?
C4A C5A 1.417(4) . ?
C4A C9A 1.428(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.381(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.407(5) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.372(5) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.418(4) . ?
C9A C10A 1.429(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.361(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.440(4) . ?
C13A C14A 1.413(4) . ?
C13A C18A 1.434(4) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.387(4) . ?
C15A C16A 1.400(4) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.379(4) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.422(4) . ?
C18A C19A 1.446(4) . ?
C19A C20A 1.509(4) . ?
C20A C21A 1.391(4) . ?
C20A C25A 1.402(4) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.397(5) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.389(5) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.392(5) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.397(4) . ?
C25A H25A 0.9300 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.515(5) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.539(6) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.510(6) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.511(6) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.542(6) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
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 C12 C3 14.0(3) . . . . ?
Ni1 O1 C12 C11 -165.50(18) . . . . ?
Ni1 O2 C13 C14 -167.42(18) . . . . ?
Ni1 O2 C13 C18 13.3(4) . . . . ?
Ni1 N1 C1 C26 -37.2(2) . . . . ?
Ni1 N1 C2 C3 1.7(4) . . . . ?
Ni1 N2 C19 C18 6.8(4) . . . . ?
Ni1 N2 C19 C20 -172.95(18) . . . . ?
Ni1 N2 C26 C1 -31.9(2) . . . . ?
O1 Ni1 O2 C13 175.3(2) . . . . ?
O1 Ni1 N1 C1 -168.82(17) . . . . ?
O1 Ni1 N1 C2 6.4(2) . . . . ?
O2 Ni1 O1 C12 170.2(2) . . . . ?
O2 Ni1 N2 C19 0.1(2) . . . . ?
O2 Ni1 N2 C26 -174.43(16) . . . . ?
O2 C13 C14 C15 -178.4(2) . . . . ?
O2 C13 C18 C17 175.1(2) . . . . ?
O2 C13 C18 C19 -4.7(4) . . . . ?
O3 C15 C16 C17 177.2(2) . . . . ?
O3 C27 C28 N3 75.8(3) . . . . ?
N1 Ni1 O1 C12 -13.9(2) . . . . ?
N1 Ni1 N2 C19 -176.0(2) . . . . ?
N1 Ni1 N2 C26 9.54(17) . . . . ?
N1 C1 C26 N2 42.9(3) . . . . ?
N1 C2 C3 C4 173.1(2) . . . . ?
N1 C2 C3 C12 -5.7(4) . . . . ?
N2 Ni1 O2 C13 -10.0(2) . . . . ?
N2 Ni1 N1 C1 16.49(18) . . . . ?
N2 Ni1 N1 C2 -168.3(2) . . . . ?
N2 C19 C20 C21 -106.8(3) . . . . ?
N2 C19 C20 C25 71.7(3) . . . . ?
N3 C29 C30 C31 57.3(5) . . . . ?
C1 N1 C2 C3 176.6(2) . . . . ?
C2 N1 C1 C26 147.1(2) . . . . ?
C2 C3 C4 C5 4.8(4) . . . . ?
C2 C3 C4 C9 -174.3(2) . . . . ?
C2 C3 C12 O1 -2.4(4) . . . . ?
C2 C3 C12 C11 177.0(2) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . . ?
C3 C4 C9 C8 176.6(2) . . . . ?
C3 C4 C9 C10 -3.9(4) . . . . ?
C4 C3 C12 O1 178.8(2) . . . . ?
C4 C3 C12 C11 -1.7(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C9 C10 C11 0.7(4) . . . . ?
C5 C4 C9 C8 -2.6(4) . . . . ?
C5 C4 C9 C10 176.9(2) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 1.8(4) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C9 C4 C5 C6 1.6(4) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C10 C11 C12 O1 177.9(2) . . . . ?
C10 C11 C12 C3 -1.6(4) . . . . ?
C12 C3 C4 C5 -176.5(2) . . . . ?
C12 C3 C4 C9 4.5(4) . . . . ?
C13 C14 C15 O3 -177.6(2) . . . . ?
C13 C14 C15 C16 2.8(4) . . . . ?
C13 C18 C19 N2 -5.6(4) . . . . ?
C13 C18 C19 C20 174.1(2) . . . . ?
C14 C13 C18 C17 -4.1(3) . . . . ?
C14 C13 C18 C19 176.1(2) . . . . ?
C14 C15 C16 C17 -3.2(4) . . . . ?
C15 O3 C27 C28 177.7(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 3.8(4) . . . . ?
C16 C17 C18 C19 -176.4(2) . . . . ?
C17 C18 C19 N2 174.6(2) . . . . ?
C17 C18 C19 C20 -5.7(3) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C18 C19 C20 C21 73.4(3) . . . . ?
C18 C19 C20 C25 -108.1(3) . . . . ?
C19 N2 C26 C1 153.0(2) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C19 C20 C25 C24 -178.8(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C20 -0.3(5) . . . . ?
C25 C20 C21 C22 0.5(4) . . . . ?
C26 N2 C19 C18 -179.1(2) . . . . ?
C26 N2 C19 C20 1.2(3) . . . . ?
C27 O3 C15 C14 10.4(4) . . . . ?
C27 O3 C15 C16 -169.9(3) . . . . ?
C28 N3 C29 C30 178.1(4) . . . . ?
C28 N3 C33 C32 -176.0(4) . . . . ?
C29 N3 C28 C27 -80.0(4) . . . . ?
C29 N3 C33 C32 60.1(5) . . . . ?
C29 C30 C31 C32 -54.5(5) . . . . ?
C30 C31 C32 C33 55.2(6) . . . . ?
C31 C32 C33 N3 -58.4(6) . . . . ?
C33 N3 C28 C27 157.1(3) . . . . ?
C33 N3 C29 C30 -59.4(5) . . . . ?
Ni1A O1A C12A C3A -13.2(4) . . . . ?
Ni1A O1A C12A C11A 165.89(18) . . . . ?
Ni1A O2A C13A C14A 170.07(18) . . . . ?
Ni1A O2A C13A C18A -11.0(4) . . . . ?
Ni1A N1A C1A C26A 36.8(2) . . . . ?
Ni1A N1A C2A C3A -0.6(4) . . . . ?
Ni1A N2A C19A C18A -7.6(4) . . . . ?
Ni1A N2A C19A C20A 171.16(18) . . . . ?
Ni1A N2A C26A C1A 31.8(2) . . . . ?
O1A Ni1A O2A C13A -175.3(2) . . . . ?
O1A Ni1A N1A C1A 169.24(17) . . . . ?
O1A Ni1A N1A C2A -7.1(2) . . . . ?
O2A Ni1A O1A C12A -169.1(2) . . . . ?
O2A Ni1A N2A C19A -0.6(2) . . . . ?
O2A Ni1A N2A C26A 172.90(16) . . . . ?
O2A C13A C14A C15A 179.7(2) . . . . ?
O2A C13A C18A C17A -177.8(2) . . . . ?
O2A C13A C18A C19A 0.9(4) . . . . ?
O3A C15A C16A C17A -179.7(3) . . . . ?
O3A C27A C28A N3A -78.1(4) . . . . ?
N1A Ni1A O1A C12A 13.7(2) . . . . ?
N1A Ni1A N2A C19A 176.8(2) . . . . ?
N1A Ni1A N2A C26A -9.73(17) . . . . ?
N1A C1A C26A N2A -42.8(3) . . . . ?
N1A C2A C3A C4A -173.5(2) . . . . ?
N1A C2A C3A C12A 5.2(4) . . . . ?
N2A Ni1A O2A C13A 9.9(2) . . . . ?
N2A Ni1A N1A C1A -15.95(17) . . . . ?
N2A Ni1A N1A C2A 167.7(2) . . . . ?
N2A C19A C20A C21A 105.9(3) . . . . ?
N2A C19A C20A C25A -73.1(3) . . . . ?
N3A C29A C30A C31A -54.8(6) . . . . ?
C1A N1A C2A C3A -176.7(2) . . . . ?
C2A N1A C1A C26A -146.5(2) . . . . ?
C2A C3A C4A C5A -4.8(4) . . . . ?
C2A C3A C4A C9A 174.7(2) . . . . ?
C2A C3A C12A O1A 1.9(4) . . . . ?
C2A C3A C12A C11A -177.2(2) . . . . ?
C3A C4A C5A C6A 178.3(3) . . . . ?
C3A C4A C9A C8A -177.1(2) . . . . ?
C3A C4A C9A C10A 3.6(4) . . . . ?
C4A C3A C12A O1A -179.3(2) . . . . ?
C4A C3A C12A C11A 1.5(4) . . . . ?
C4A C5A C6A C7A -0.8(4) . . . . ?
C4A C9A C10A C11A -0.6(4) . . . . ?
C5A C4A C9A C8A 2.4(4) . . . . ?
C5A C4A C9A C10A -176.8(2) . . . . ?
C5A C6A C7A C8A 1.7(5) . . . . ?
C6A C7A C8A C9A -0.5(5) . . . . ?
C7A C8A C9A C4A -1.6(4) . . . . ?
C7A C8A C9A C10A 177.7(3) . . . . ?
C8A C9A C10A C11A -179.9(3) . . . . ?
C9A C4A C5A C6A -1.3(4) . . . . ?
C9A C10A C11A C12A -2.0(4) . . . . ?
C10A C11A C12A O1A -177.7(3) . . . . ?
C10A C11A C12A C3A 1.5(4) . . . . ?
C12A C3A C4A C5A 176.4(2) . . . . ?
C12A C3A C4A C9A -4.0(4) . . . . ?
C13A C14A C15A O3A 178.7(2) . . . . ?
C13A C14A C15A C16A -1.6(4) . . . . ?
C13A C18A C19A N2A 8.6(4) . . . . ?
C13A C18A C19A C20A -170.2(2) . . . . ?
C14A C13A C18A C17A 1.0(4) . . . . ?
C14A C13A C18A C19A 179.8(2) . . . . ?
C14A C15A C16A C17A 0.7(4) . . . . ?
C15A O3A C27A C28A 172.3(3) . . . . ?
C15A C16A C17A C18A 1.2(4) . . . . ?
C16A C17A C18A C13A -2.1(4) . . . . ?
C16A C17A C18A C19A 179.2(3) . . . . ?
C17A C18A C19A N2A -172.7(2) . . . . ?
C17A C18A C19A C20A 8.5(4) . . . . ?
C18A C13A C14A C15A 0.7(4) . . . . ?
C18A C19A C20A C21A -75.3(3) . . . . ?
C18A C19A C20A C25A 105.7(3) . . . . ?
C19A N2A C26A C1A -154.1(2) . . . . ?
C19A C20A C21A C22A -177.6(3) . . . . ?
C19A C20A C25A C24A 178.2(3) . . . . ?
C20A C21A C22A C23A -1.2(5) . . . . ?
C21A C20A C25A C24A -0.8(4) . . . . ?
C21A C22A C23A C24A 0.5(5) . . . . ?
C22A C23A C24A C25A 0.1(5) . . . . ?
C23A C24A C25A C20A 0.1(4) . . . . ?
C25A C20A C21A C22A 1.4(4) . . . . ?
C26A N2A C19A C18A 179.4(2) . . . . ?
C26A N2A C19A C20A -1.8(3) . . . . ?
C27A O3A C15A C14A -178.9(3) . . . . ?
C27A O3A C15A C16A 1.5(4) . . . . ?
C28A N3A C29A C30A -168.5(4) . . . . ?
C28A N3A C33A C32A 168.1(4) . . . . ?
C29A N3A C28A C27A -70.6(5) . . . . ?
C29A N3A C33A C32A -60.0(5) . . . . ?
C29A C30A C31A C32A 53.2(6) . . . . ?
C30A C31A C32A C33A -54.8(5) . . . . ?
C31A C32A C33A N3A 57.2(5) . . . . ?
C33A N3A C28A C27A 60.9(5) . . . . ?
C33A N3A C29A C30A 58.9(5) . . . . ?
