#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:09:23 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716650.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_7716650
loop_
_publ_author_name
'Assadawi, Nawal'
'Ferderer, Myles'
'Kusi-Appauh, Nicholas'
'Yu, Haibo'
'Dillon, Carolyn T.'
'Sluyter, Ronald'
'Richardson, Christopher'
'Ralph, Stephen F.'
_publ_section_title
;
 Effect of substituents on the ability of nickel Schiff base complexes
 with four pendant groups to bind to G-quadruplexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12720
_journal_page_last               12739
_journal_paper_doi               10.1039/d4dt00448e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H74 N6 Ni O6, 0.205(H2 O)'
_chemical_formula_sum            'C56 H74.41 N6 Ni O6.2'
_chemical_formula_weight         989.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.678(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7829(3)
_cell_length_b                   21.9025(5)
_cell_length_c                   22.2389(5)
_cell_measurement_reflns_used    11105
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.0810
_cell_volume                     5177.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'HyPix Bantam HPC3000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  91.00   0.50   25.00    --   20.00  54.00   0.00   64
  2  ω    -48.00 110.00   0.50   25.00    --   20.00  54.00 120.00  316
  3  ω    -69.00 106.50   0.50   25.00    --   20.00  54.00-150.00  351
  4  ω    -53.00 -18.00   0.50   25.00    --   20.00  54.00-180.00   70
  5  ω     -9.00  33.00   0.50   25.00    --   20.00  54.00-180.00   84
  6  ω     46.00  83.50   0.50   25.00    --   20.00  54.00-180.00   75
;
_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      0.0471731000
_diffrn_orient_matrix_UB_12      -0.0183467000
_diffrn_orient_matrix_UB_13      0.0173492000
_diffrn_orient_matrix_UB_21      -0.0052586000
_diffrn_orient_matrix_UB_22      -0.0213014000
_diffrn_orient_matrix_UB_23      -0.0243413000
_diffrn_orient_matrix_UB_31      0.0469265000
_diffrn_orient_matrix_UB_32      0.0160676000
_diffrn_orient_matrix_UB_33      -0.0123868000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.435
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2120
_exptl_crystal_recrystallization_method
'Slow evaporation DCM/petroleum spirit (1:3)'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12745
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0639
_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)+(0.0745P)²+3.5286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8427
_reflns_number_total             12745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00448e27.cif
_cod_data_source_block           exp_84ni20
_cod_depositor_comments
'Adding full bibliography for 7716650--7716651.cif.'
_cod_original_cell_volume        5177.4(2)
_cod_original_formula_sum        'C56 H74.41 N6 Ni O6.20'
_cod_database_code               7716650
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C56 H74.5 N6 Ni O6.25'
_chemical_oxdiff_usercomment     'Ni20 from Nawal'
_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   0.926
_shelx_estimated_absorpt_t_min   0.843
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N23A-C23A \\sim N1-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim N1 \\sim C1F
\\sim C1E \\sim C1D \\sim C1C \\sim C1B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O1W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=Sof(N1)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1E)=
 Sof(H1EA)=Sof(H1EB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(N23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H23C)=Sof(H23D)=FVAR(1)
 Fixed X: O1W(1.15277) H1WA(1.0946) H1WB(1.13385)
 Fixed Y: O1W(0.18079) H1WA(0.15751) H1WB(0.19295)
 Fixed Z: O1W(0.62665) H1WA(0.60867) H1WB(0.66046)
5.a Free rotating group:
 N23A(C24A,C25A,C26A,C27A,C28A), N1(C1F,C1E,C1D,C1C,C1B)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C7A(H7A)
5.c Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,
 H28B), C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D),
 C17(H17A,H17B), C17A(H17C,H17D), C18(H18A,H18B), C18A(H18C,H18D), C19(H19A,
 H19B), C19A(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C21(H21A,H21B),
 C21A(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D), C23(H23A,H23B), C24(H24C,
 H24D), C25(H25C,H25D), C26(H26C,H26D), C27(H27C,H27D), C28(H28C,H28D),
 C1F(H1FA,H1FB), C1E(H1EA,H1EB), C1D(H1DA,H1DB), C1C(H1CA,H1CB), C1B(H1BA,H1BB),
  C23A(H23C,H23D), C23A(H23E,H23F)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A),
 C5(H5), C5A(H5A), C8(H8), C8A(H8A), C11(H11), C11A(H11A), C13(H13), C13A(H13A)
;
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone-N'
_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 1.153
_oxdiff_exptl_absorpt_empirical_full_min 0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.57167(3) 0.49679(2) 0.57167(2) 0.02848(11) Uani 1 1 d . . . . .
O10 O 0.6398(2) 0.73138(9) 0.51401(10) 0.0472(6) Uani 1 1 d . . . . .
O10A O 0.3564(2) 0.31471(9) 0.68439(10) 0.0475(6) Uani 1 1 d . . . . .
O12 O 0.97644(19) 0.63938(9) 0.43282(9) 0.0420(5) Uani 1 1 d . . . . .
O12A O 0.6970(2) 0.20781(9) 0.62190(10) 0.0474(6) Uani 1 1 d . . . . .
O14 O 0.70361(17) 0.51655(8) 0.53120(8) 0.0315(4) Uani 1 1 d . . . . .
O14A O 0.63114(17) 0.41725(8) 0.56976(8) 0.0304(4) Uani 1 1 d . . . . .
N7 N 0.5079(2) 0.57575(10) 0.57012(10) 0.0280(5) Uani 1 1 d . . . . .
N7A N 0.4472(2) 0.47627(10) 0.61616(10) 0.0284(5) Uani 1 1 d . . . . .
N17 N 0.5683(3) 0.87006(11) 0.54479(12) 0.0456(7) Uani 1 1 d . . . . .
N17A N 0.1357(2) 0.21545(11) 0.74898(11) 0.0390(6) Uani 1 1 d . . . . .
N23 N 1.0204(2) 0.57649(11) 0.30719(11) 0.0374(6) Uani 1 1 d . . . . .
N23A N 0.9651(3) 0.13612(14) 0.56870(16) 0.0447(10) Uani 0.795(5) 1 d DG U P A 1
C24A C 0.9260(3) 0.1213(2) 0.50402(16) 0.0513(11) Uani 0.795(5) 1 d G U P A 1
H24A H 0.866533 0.152693 0.484429 0.062 Uiso 0.795(5) 1 calc R U P A 1
H24B H 0.882479 0.081362 0.500073 0.062 Uiso 0.795(5) 1 calc R U P A 1
C25A C 1.0398(4) 0.1188(2) 0.47241(13) 0.0613(13) Uani 0.795(5) 1 d G U P A 1
H25A H 1.077923 0.159975 0.472947 0.074 Uiso 0.795(5) 1 calc R U P A 1
H25B H 1.012648 0.106844 0.429278 0.074 Uiso 0.795(5) 1 calc R U P A 1
C26A C 1.1382(3) 0.0736(2) 0.50289(17) 0.0670(14) Uani 0.795(5) 1 d G U P A 1
H26A H 1.214749 0.076454 0.483945 0.080 Uiso 0.795(5) 1 calc R U P A 1
H26B H 1.104971 0.031519 0.497185 0.080 Uiso 0.795(5) 1 calc R U P A 1
C27A C 1.1716(3) 0.08847(18) 0.57255(16) 0.0596(13) Uani 0.795(5) 1 d G U P A 1
H27A H 1.227835 0.056355 0.593238 0.072 Uiso 0.795(5) 1 calc R U P A 1
H27B H 1.216920 0.127911 0.578220 0.072 Uiso 0.795(5) 1 calc R U P A 1
C28A C 1.0542(3) 0.09195(17) 0.60079(14) 0.0614(13) Uani 0.795(5) 1 d G U P A 1
H28A H 1.014055 0.051189 0.599239 0.074 Uiso 0.795(5) 1 calc R U P A 1
H28B H 1.076778 0.104026 0.644145 0.074 Uiso 0.795(5) 1 calc R U P A 1
C1 C 0.3871(3) 0.67901(13) 0.64437(13) 0.0357(6) Uani 1 1 d . . . . .
H1 H 0.463636 0.666593 0.668924 0.043 Uiso 1 1 calc R U . . .
C1A C 0.5593(3) 0.55278(14) 0.71929(13) 0.0390(7) Uani 1 1 d . . . . .
H1A H 0.615617 0.539365 0.693456 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3348(3) 0.73521(13) 0.65478(14) 0.0412(7) Uani 1 1 d . . . . .
H2 H 0.375019 0.760685 0.686787 0.049 Uiso 1 1 calc R U . . .
C2A C 0.6068(3) 0.57547(15) 0.77702(14) 0.0459(8) Uani 1 1 d . . . . .
H2A H 0.695106 0.577758 0.790435 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2242(3) 0.75423(14) 0.61871(15) 0.0464(8) Uani 1 1 d . . . . .
H3 H 0.189048 0.792763 0.625915 0.056 Uiso 1 1 calc R U . . .
C3A C 0.5244(4) 0.59475(15) 0.81494(15) 0.0519(9) Uani 1 1 d . . . . .
H3A H 0.556515 0.610924 0.854103 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1651(3) 0.71730(15) 0.57230(15) 0.0443(8) Uani 1 1 d . . . . .
H4 H 0.089637 0.730554 0.547322 0.053 Uiso 1 1 calc R U . . .
C4A C 0.3966(4) 0.59051(15) 0.79602(15) 0.0521(9) Uani 1 1 d . . . . .
H4A H 0.340810 0.603154 0.822433 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2164(3) 0.66029(13) 0.56210(13) 0.0357(6) Uani 1 1 d . . . . .
H5 H 0.174729 0.634887 0.530376 0.043 Uiso 1 1 calc R U . . .
C5A C 0.3488(3) 0.56792(13) 0.73868(14) 0.0427(8) Uani 1 1 d . . . . .
H5A H 0.260372 0.564827 0.726090 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3274(3) 0.64026(12) 0.59768(12) 0.0312(6) Uani 1 1 d . . . . .
C6A C 0.4302(3) 0.54955(12) 0.69900(12) 0.0318(6) Uani 1 1 d . . . . .
C7 C 0.3776(2) 0.57771(12) 0.58457(12) 0.0292(6) Uani 1 1 d . . . . .
H7 H 0.321001 0.562126 0.547491 0.035 Uiso 1 1 calc R U . . .
C7A C 0.3751(2) 0.52901(12) 0.63493(12) 0.0304(6) Uani 1 1 d . . . . .
H7A H 0.285999 0.515998 0.634363 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5541(3) 0.62411(12) 0.54791(12) 0.0309(6) Uani 1 1 d . . . . .
H8 H 0.508782 0.661288 0.548140 0.037 Uiso 1 1 calc R U . . .
C8A C 0.4235(3) 0.42225(12) 0.63673(12) 0.0312(6) Uani 1 1 d . . . . .
H8A H 0.355054 0.419021 0.658409 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6686(3) 0.62513(12) 0.52315(12) 0.0314(6) Uani 1 1 d . . . . .
C9A C 0.4916(3) 0.36814(12) 0.62934(12) 0.0310(6) Uani 1 1 d . . . . .
C10 C 0.7106(3) 0.68212(13) 0.50219(13) 0.0364(7) Uani 1 1 d . . . . .
C10A C 0.4606(3) 0.31196(13) 0.65644(13) 0.0375(7) Uani 1 1 d . . . . .
C11 C 0.8127(3) 0.68566(13) 0.47277(13) 0.0389(7) Uani 1 1 d . . . . .
H11 H 0.840054 0.723802 0.459403 0.047 Uiso 1 1 calc R U . . .
C11A C 0.5315(3) 0.26017(14) 0.65397(14) 0.0426(8) Uani 1 1 d . . . . .
H11A H 0.511992 0.223700 0.673534 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8762(3) 0.63076(13) 0.46292(12) 0.0349(6) Uani 1 1 d . . . . .
C12A C 0.6338(3) 0.26205(13) 0.62189(13) 0.0377(7) Uani 1 1 d . . . . .
C13 C 0.8399(3) 0.57486(13) 0.48254(12) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.884739 0.539009 0.475344 0.039 Uiso 1 1 calc R U . . .
C13A C 0.6633(3) 0.31406(13) 0.59220(12) 0.0341(6) Uani 1 1 d . . . . .
H13A H 0.729649 0.313233 0.569005 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7348(2) 0.57094(12) 0.51366(12) 0.0298(6) Uani 1 1 d . . . . .
C14A C 0.5951(3) 0.36839(12) 0.59628(12) 0.0294(6) Uani 1 1 d . . . . .
C15 C 0.6579(3) 0.78849(14) 0.48500(16) 0.0508(9) Uani 1 1 d . . . . .
H15A H 0.661800 0.781602 0.441359 0.061 Uiso 1 1 calc R U . . .
H15B H 0.738309 0.807175 0.504466 0.061 Uiso 1 1 calc R U . . .
C15A C 0.3132(3) 0.25770(14) 0.70638(17) 0.0504(9) Uani 1 1 d . . . . .
H15C H 0.377295 0.240846 0.739315 0.061 Uiso 1 1 calc R U . . .
H15D H 0.297330 0.227476 0.672867 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5498(4) 0.83084(16) 0.49095(15) 0.0527(9) Uani 1 1 d . . . . .
H16A H 0.533590 0.857093 0.454234 0.063 Uiso 1 1 calc R U . . .
H16B H 0.473511 0.805807 0.491483 0.063 Uiso 1 1 calc R U . . .
C16A C 0.1922(3) 0.27151(14) 0.73041(16) 0.0463(8) Uani 1 1 d . . . . .
H16C H 0.210537 0.299513 0.765737 0.056 Uiso 1 1 calc R U . . .
H16D H 0.132049 0.292123 0.698251 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5686(4) 0.83518(16) 0.60005(16) 0.0596(10) Uani 1 1 d . . . . .
H17A H 0.636528 0.804301 0.604014 0.072 Uiso 1 1 calc R U . . .
H17B H 0.487457 0.813381 0.597606 0.072 Uiso 1 1 calc R U . . .
C17A C 0.2110(3) 0.18793(15) 0.80307(15) 0.0458(8) Uani 1 1 d . . . . .
H17C H 0.216761 0.216697 0.837764 0.055 Uiso 1 1 calc R U . . .
H17D H 0.297231 0.180212 0.795143 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5885(5) 0.8767(2) 0.65635(17) 0.0778(13) Uani 1 1 d . . . . .
H18A H 0.585938 0.851799 0.693260 0.093 Uiso 1 1 calc R U . . .
H18B H 0.672703 0.895898 0.660599 0.093 Uiso 1 1 calc R U . . .
C18A C 0.1528(4) 0.12786(16) 0.81982(16) 0.0560(9) Uani 1 1 d . . . . .
H18C H 0.149905 0.098437 0.785818 0.067 Uiso 1 1 calc R U . . .
H18D H 0.205592 0.110090 0.856360 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4904(4) 0.9255(2) 0.65189(18) 0.0710(12) Uani 1 1 d . . . . .
H19A H 0.510315 0.953948 0.686745 0.085 Uiso 1 1 calc R U . . .
H19B H 0.407163 0.906938 0.653150 0.085 Uiso 1 1 calc R U . . .
C19A C 0.0218(4) 0.13863(17) 0.83255(19) 0.0626(11) Uani 1 1 d . . . . .
H19C H -0.017125 0.099263 0.840874 0.075 Uiso 1 1 calc R U . . .
H19D H 0.025073 0.165021 0.868920 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4873(6) 0.9596(2) 0.5928(2) 0.0971(18) Uani 1 1 d . . . . .
H20A H 0.567078 0.982291 0.593982 0.116 Uiso 1 1 calc R U . . .
H20B H 0.417547 0.989511 0.587657 0.116 Uiso 1 1 calc R U . . .
C20A C -0.0547(3) 0.16858(18) 0.7786(2) 0.0686(12) Uani 1 1 d . . . . .
H20C H -0.139294 0.178002 0.787832 0.082 Uiso 1 1 calc R U . . .
H20D H -0.065023 0.140092 0.743580 0.082 Uiso 1 1 calc R U . . .
C21 C 0.4692(5) 0.9154(2) 0.53864(19) 0.0872(16) Uani 1 1 d . . . . .
H21A H 0.386870 0.894696 0.535956 0.105 Uiso 1 1 calc R U . . .
H21B H 0.468740 0.938670 0.500435 0.105 Uiso 1 1 calc R U . . .
C21A C 0.0075(3) 0.22806(17) 0.76119(18) 0.0560(9) Uani 1 1 d . . . . .
H21C H -0.044087 0.246020 0.724411 0.067 Uiso 1 1 calc R U . . .
H21D H 0.011890 0.257950 0.794873 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0466(3) 0.58599(14) 0.42017(14) 0.0399(7) Uani 1 1 d . . . . .
H22A H 1.054181 0.557862 0.455448 0.048 Uiso 1 1 calc R U . . .
H22B H 1.132598 0.598616 0.415395 0.048 Uiso 1 1 calc R U . . .
C22A C 0.8000(3) 0.20519(15) 0.58843(15) 0.0490(8) Uani 1 1 d . . . . .
H22C H 0.865199 0.235625 0.604322 0.059 Uiso 1 1 calc R U . . .
H22D H 0.770297 0.213427 0.544604 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9866(3) 0.55239(14) 0.36350(14) 0.0416(7) Uani 1 1 d . . . . .
H23A H 1.011588 0.508896 0.367529 0.050 Uiso 1 1 calc R U . . .
H23B H 0.893996 0.554302 0.360534 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9382(3) 0.55193(17) 0.25402(15) 0.0503(8) Uani 1 1 d . . . . .
H24C H 0.849688 0.561913 0.256644 0.060 Uiso 1 1 calc R U . . .
H24D H 0.946394 0.506923 0.253627 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9709(3) 0.5781(2) 0.19485(16) 0.0624(10) Uani 1 1 d . . . . .
H25C H 0.955256 0.622691 0.193471 0.075 Uiso 1 1 calc R U . . .
H25D H 0.916166 0.559314 0.159511 0.075 Uiso 1 1 calc R U . . .
C26 C 1.1098(3) 0.56579(19) 0.19052(16) 0.0602(10) Uani 1 1 d . . . . .
H26C H 1.123033 0.521426 0.185877 0.072 Uiso 1 1 calc R U . . .
H26D H 1.131731 0.586747 0.154271 0.072 Uiso 1 1 calc R U . . .
C27 C 1.1931(3) 0.58857(18) 0.24708(15) 0.0563(9) Uani 1 1 d . . . . .
H27C H 1.187628 0.633616 0.249112 0.068 Uiso 1 1 calc R U . . .
H27D H 1.281617 0.577432 0.245780 0.068 Uiso 1 1 calc R U . . .
C28 C 1.1522(3) 0.56041(16) 0.30344(15) 0.0471(8) Uani 1 1 d . . . . .
H28C H 1.160509 0.515452 0.301825 0.057 Uiso 1 1 calc R U . . .
H28D H 1.208163 0.575177 0.340487 0.057 Uiso 1 1 calc R U . . .
O1W O 1.152771 0.180790 0.626650 0.084(6) Uani 0.205(5) 1 d . U P A 2
H1WA H 1.094601 0.157510 0.608670 0.126 Uiso 0.205(5) 1 d . U P A 2
H1WB H 1.133850 0.192950 0.660460 0.126 Uiso 0.205(5) 1 d . U P A 2
N1 N 0.9352(13) 0.1182(7) 0.5581(7) 0.058(3) Uani 0.205(5) 1 d DG U P A 2
C1F C 1.0047(14) 0.0611(7) 0.5731(7) 0.060(2) Uani 0.205(5) 1 d G U P A 2
H1FA H 0.951883 0.026181 0.556159 0.072 Uiso 0.205(5) 1 calc R U P A 2
H1FB H 1.023836 0.056246 0.617985 0.072 Uiso 0.205(5) 1 calc R U P A 2
C1E C 1.1263(12) 0.0610(8) 0.5474(7) 0.067(3) Uani 0.205(5) 1 d G U P A 2
H1EA H 1.181303 0.094374 0.566277 0.080 Uiso 0.205(5) 1 calc R U P A 2
H1EB H 1.170852 0.021828 0.557606 0.080 Uiso 0.205(5) 1 calc R U P A 2
C1D C 1.1009(16) 0.0692(9) 0.4791(6) 0.069(3) Uani 0.205(5) 1 d G U P A 2
H1DA H 1.055113 0.033208 0.459674 0.083 Uiso 0.205(5) 1 calc R U P A 2
H1DB H 1.181523 0.072703 0.463673 0.083 Uiso 0.205(5) 1 calc R U P A 2
C1C C 1.0223(19) 0.1268(10) 0.4630(7) 0.061(3) Uani 0.205(5) 1 d G U P A 2
H1CA H 1.072634 0.163192 0.478101 0.073 Uiso 0.205(5) 1 calc R U P A 2
H1CB H 0.999203 0.130250 0.418163 0.073 Uiso 0.205(5) 1 calc R U P A 2
C1B C 0.9040(15) 0.1247(9) 0.4914(8) 0.056(3) Uani 0.205(5) 1 d G U P A 2
H1BA H 0.855140 0.162667 0.481296 0.067 Uiso 0.205(5) 1 calc R U P A 2
H1BB H 0.851192 0.089854 0.474261 0.067 Uiso 0.205(5) 1 calc R U P A 2
C23A C 0.8520(4) 0.14108(18) 0.59754(18) 0.0695(12) Uani 1 1 d D . . . .
H23C H 0.873790 0.131998 0.641664 0.083 Uiso 0.795(5) 1 calc R U P A 1
H23D H 0.787885 0.111225 0.578952 0.083 Uiso 0.795(5) 1 calc R U P A 1
H23E H 0.897323 0.138205 0.640019 0.083 Uiso 0.205(5) 1 calc R U P A 2
H23F H 0.779435 0.112842 0.594078 0.083 Uiso 0.205(5) 1 calc R 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'
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
O14 Ni1 O14A 84.95(8) . . ?
O14 Ni1 N7 94.90(8) . . ?
O14A Ni1 N7 177.41(9) . . ?
N7A Ni1 O14 176.58(9) . . ?
N7A Ni1 O14A 93.93(9) . . ?
N7A Ni1 N7 86.35(9) . . ?
C10 O10 C15 118.5(2) . . ?
C10A O10A C15A 116.7(2) . . ?
C12 O12 C22 117.6(2) . . ?
C12A O12A C22A 117.5(2) . . ?
C14 O14 Ni1 127.56(16) . . ?
C14A O14A Ni1 128.66(16) . . ?
C7 N7 Ni1 112.41(15) . . ?
C8 N7 Ni1 126.83(18) . . ?
C8 N7 C7 119.5(2) . . ?
C7A N7A Ni1 114.87(16) . . ?
C8A N7A Ni1 127.38(18) . . ?
C8A N7A C7A 117.5(2) . . ?
C17 N17 C16 111.5(3) . . ?
C17 N17 C21 109.8(3) . . ?
C21 N17 C16 109.2(3) . . ?
C16A N17A C17A 112.2(2) . . ?
C16A N17A C21A 110.0(2) . . ?
C17A N17A C21A 109.4(2) . . ?
C23 N23 C28 110.1(2) . . ?
C24 N23 C23 110.9(2) . . ?
C24 N23 C28 109.0(2) . . ?
C24A N23A C23A 108.7(3) . . ?
C28A N23A C24A 112.9 . . ?
C28A N23A C23A 111.1(2) . . ?
N23A C24A H24A 109.7 . . ?
N23A C24A H24B 109.7 . . ?
N23A C24A C25A 110.0 . . ?
H24A C24A H24B 108.2 . . ?
C25A C24A H24A 109.7 . . ?
C25A C24A H24B 109.7 . . ?
C24A C25A H25A 109.2 . . ?
C24A C25A H25B 109.2 . . ?
C24A C25A C26A 112.0 . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
C25A C26A H26A 109.8 . . ?
C25A C26A H26B 109.8 . . ?
C25A C26A C27A 109.5 . . ?
H26A C26A H26B 108.2 . . ?
C27A C26A H26A 109.8 . . ?
C27A C26A H26B 109.8 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 108.1 . . ?
C28A C27A C26A 110.7 . . ?
C28A C27A H27A 109.5 . . ?
C28A C27A H27B 109.5 . . ?
N23A C28A C27A 111.0 . . ?
N23A C28A H28A 109.4 . . ?
N23A C28A H28B 109.4 . . ?
C27A C28A H28A 109.4 . . ?
C27A C28A H28B 109.4 . . ?
H28A C28A H28B 108.0 . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1 119.7 . . ?
C2A C1A H1A 119.6 . . ?
C6A C1A H1A 119.6 . . ?
C6A C1A C2A 120.7(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A C1A 119.6(3) . . ?
C3A C2A H2A 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3A 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.3(3) . . ?
C5A C4A H4A 119.8 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
C1 C6 C7 123.5(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1A C6A C5A 118.6(3) . . ?
C1A C6A C7A 122.2(2) . . ?
C5A C6A C7A 119.2(3) . . ?
N7 C7 C6 116.5(2) . . ?
N7 C7 H7 106.2 . . ?
N7 C7 C7A 105.5(2) . . ?
C6 C7 H7 106.2 . . ?
C6 C7 C7A 115.6(2) . . ?
C7A C7 H7 106.2 . . ?
N7A C7A C6A 110.6(2) . . ?
N7A C7A C7 104.93(19) . . ?
N7A C7A H7A 108.7 . . ?
C6A C7A C7 115.0(2) . . ?
C6A C7A H7A 108.7 . . ?
C7 C7A H7A 108.7 . . ?
N7 C8 H8 117.7 . . ?
N7 C8 C9 124.6(2) . . ?
C9 C8 H8 117.7 . . ?
N7A C8A H8A 117.3 . . ?
N7A C8A C9A 125.5(2) . . ?
C9A C8A H8A 117.3 . . ?
C10 C9 C8 118.6(2) . . ?
C14 C9 C8 122.1(2) . . ?
C14 C9 C10 119.1(2) . . ?
C8A C9A C10A 120.4(2) . . ?
C8A C9A C14A 121.2(2) . . ?
C10A C9A C14A 118.3(2) . . ?
O10 C10 C9 114.0(2) . . ?
O10 C10 C11 124.3(3) . . ?
C11 C10 C9 121.8(3) . . ?
O10A C10A C9A 114.8(2) . . ?
O10A C10A C11A 123.9(2) . . ?
C11A C10A C9A 121.4(2) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10A C11A H11A 120.5 . . ?
C10A C11A C12A 118.9(3) . . ?
C12A C11A H11A 120.5 . . ?
O12 C12 C11 113.4(2) . . ?
O12 C12 C13 124.3(2) . . ?
C13 C12 C11 122.2(2) . . ?
O12A C12A C11A 114.0(2) . . ?
O12A C12A C13A 124.1(2) . . ?
C13A C12A C11A 121.9(3) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.1(2) . . ?
C14A C13A H13A 120.0 . . ?
O14 C14 C9 123.6(2) . . ?
O14 C14 C13 117.5(2) . . ?
C9 C14 C13 118.9(2) . . ?
O14A C14A C9A 123.2(2) . . ?
O14A C14A C13A 117.6(2) . . ?
C13A C14A C9A 119.2(2) . . ?
O10 C15 H15A 109.8 . . ?
O10 C15 H15B 109.8 . . ?
O10 C15 C16 109.2(3) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O10A C15A H15C 110.3 . . ?
O10A C15A H15D 110.3 . . ?
O10A C15A C16A 106.9(2) . . ?
H15C C15A H15D 108.6 . . ?
C16A C15A H15C 110.3 . . ?
C16A C15A H15D 110.3 . . ?
N17 C16 C15 115.6(3) . . ?
N17 C16 H16A 108.4 . . ?
N17 C16 H16B 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N17A C16A C15A 110.8(2) . . ?
N17A C16A H16C 109.5 . . ?
N17A C16A H16D 109.5 . . ?
C15A C16A H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
H16C C16A H16D 108.1 . . ?
N17 C17 H17A 109.4 . . ?
N17 C17 H17B 109.4 . . ?
N17 C17 C18 111.1(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N17A C17A H17C 109.4 . . ?
N17A C17A H17D 109.4 . . ?
N17A C17A C18A 111.2(3) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.4 . . ?
C18A C17A H17D 109.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 111.7(4) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17A C18A H18C 109.6 . . ?
C17A C18A H18D 109.6 . . ?
H18C C18A H18D 108.1 . . ?
C19A C18A C17A 110.3(3) . . ?
C19A C18A H18C 109.6 . . ?
C19A C18A H18D 109.6 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 108.9(3) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18A C19A H19C 109.9 . . ?
C18A C19A H19D 109.9 . . ?
H19C C19A H19D 108.3 . . ?
C20A C19A C18A 109.1(3) . . ?
C20A C19A H19C 109.9 . . ?
C20A C19A H19D 109.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.7(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19A C20A H20C 109.3 . . ?
C19A C20A H20D 109.3 . . ?
C19A C20A C21A 111.7(3) . . ?
H20C C20A H20D 107.9 . . ?
C21A C20A H20C 109.3 . . ?
C21A C20A H20D 109.3 . . ?
N17 C21 C20 111.4(4) . . ?
N17 C21 H21A 109.4 . . ?
N17 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N17A C21A C20A 110.3(3) . . ?
N17A C21A H21C 109.6 . . ?
N17A C21A H21D 109.6 . . ?
C20A C21A H21C 109.6 . . ?
C20A C21A H21D 109.6 . . ?
H21C C21A H21D 108.1 . . ?
O12 C22 H22A 109.0 . . ?
O12 C22 H22B 109.0 . . ?
O12 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
O12A C22A H22C 110.6 . . ?
O12A C22A H22D 110.6 . . ?
O12A C22A C23A 105.6(2) . . ?
H22C C22A H22D 108.8 . . ?
C23A C22A H22C 110.6 . . ?
C23A C22A H22D 110.6 . . ?
N23 C23 C22 114.0(2) . . ?
N23 C23 H23A 108.8 . . ?
N23 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N23 C24 H24C 109.4 . . ?
N23 C24 H24D 109.4 . . ?
N23 C24 C25 111.3(3) . . ?
H24C C24 H24D 108.0 . . ?
C25 C24 H24C 109.4 . . ?
C25 C24 H24D 109.4 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 C26 110.8(3) . . ?
H25C C25 H25D 108.1 . . ?
C26 C25 H25C 109.5 . . ?
C26 C25 H25D 109.5 . . ?
C25 C26 H26C 109.7 . . ?
C25 C26 H26D 109.7 . . ?
H26C C26 H26D 108.2 . . ?
C27 C26 C25 109.9(3) . . ?
C27 C26 H26C 109.7 . . ?
C27 C26 H26D 109.7 . . ?
C26 C27 H27C 109.7 . . ?
C26 C27 H27D 109.7 . . ?
C26 C27 C28 109.8(3) . . ?
H27C C27 H27D 108.2 . . ?
C28 C27 H27C 109.7 . . ?
C28 C27 H27D 109.7 . . ?
N23 C28 C27 111.3(3) . . ?
N23 C28 H28C 109.4 . . ?
N23 C28 H28D 109.4 . . ?
C27 C28 H28C 109.4 . . ?
C27 C28 H28D 109.4 . . ?
H28C C28 H28D 108.0 . . ?
H1WA O1W H1WB 109.457(2) . . ?
C1F N1 C1B 109.4 . . ?
C23A N1 C1F 120.2(10) . . ?
C23A N1 C1B 121.2(10) . . ?
N1 C1F H1FA 109.5 . . ?
N1 C1F H1FB 109.5 . . ?
N1 C1F C1E 110.9 . . ?
H1FA C1F H1FB 108.0 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1F C1E H1EA 109.4 . . ?
C1F C1E H1EB 109.4 . . ?
H1EA C1E H1EB 108.0 . . ?
C1D C1E C1F 111.0 . . ?
C1D C1E H1EA 109.4 . . ?
C1D C1E H1EB 109.4 . . ?
C1E C1D H1DA 109.8 . . ?
C1E C1D H1DB 109.8 . . ?
C1E C1D C1C 109.5 . . ?
H1DA C1D H1DB 108.2 . . ?
C1C C1D H1DA 109.8 . . ?
C1C C1D H1DB 109.8 . . ?
C1D C1C H1CA 109.6 . . ?
C1D C1C H1CB 109.6 . . ?
H1CA C1C H1CB 108.1 . . ?
C1B C1C C1D 110.4 . . ?
C1B C1C H1CA 109.6 . . ?
C1B C1C H1CB 109.6 . . ?
N1 C1B C1C 110.9 . . ?
N1 C1B H1BA 109.5 . . ?
N1 C1B H1BB 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.0 . . ?
N23A C23A C22A 109.0(3) . . ?
N23A C23A H23C 109.9 . . ?
N23A C23A H23D 109.9 . . ?
C22A C23A H23C 109.9 . . ?
C22A C23A H23D 109.9 . . ?
C22A C23A H23E 107.4 . . ?
C22A C23A H23F 107.4 . . ?
N1 C23A C22A 119.6(7) . . ?
N1 C23A H23E 107.4 . . ?
N1 C23A H23F 107.4 . . ?
H23C C23A H23D 108.3 . . ?
H23E C23A H23F 106.9 . . ?
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 O14 1.8579(17) . ?
Ni1 O14A 1.8593(18) . ?
Ni1 N7 1.859(2) . ?
Ni1 N7A 1.852(2) . ?
O10 C10 1.372(3) . ?
O10 C15 1.436(3) . ?
O10A C10A 1.374(3) . ?
O10A C15A 1.447(3) . ?
O12 C12 1.376(3) . ?
O12 C22 1.446(3) . ?
O12A C12A 1.370(3) . ?
O12A C22A 1.438(3) . ?
O14 C14 1.315(3) . ?
O14A C14A 1.312(3) . ?
N7 C7 1.493(3) . ?
N7 C8 1.303(3) . ?
N7A C7A 1.491(3) . ?
N7A C8A 1.309(3) . ?
N17 C16 1.460(4) . ?
N17 C17 1.447(4) . ?
N17 C21 1.448(5) . ?
N17A C16A 1.461(4) . ?
N17A C17A 1.463(4) . ?
N17A C21A 1.478(4) . ?
N23 C23 1.461(4) . ?
N23 C24 1.456(4) . ?
N23 C28 1.481(4) . ?
N23A C24A 1.4656 . ?
N23A C28A 1.4617 . ?
N23A C23A 1.475(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.5136 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5240 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.5645 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.5073 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.390(4) . ?
C1 C6 1.410(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.392(4) . ?
C1A C6A 1.391(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.404(3) . ?
C6 C7 1.519(4) . ?
C6A C7A 1.517(4) . ?
C7 H7 1.0000 . ?
C7 C7A 1.550(4) . ?
C7A H7A 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.434(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.418(4) . ?
C9 C10 1.432(4) . ?
C9 C14 1.419(4) . ?
C9A C10A 1.434(4) . ?
C9A C14A 1.436(3) . ?
C10 C11 1.375(4) . ?
C10A C11A 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.419(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.411(4) . ?
C12 C13 1.379(4) . ?
C12A C13A 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.410(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(5) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.530(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.495(6) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.505(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.507(6) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.489(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(6) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.544(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.508(4) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.513(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.530(5) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.541(5) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.503(5) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.527(4) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
O1W H1WA 0.85380(2) . ?
O1W H1WB 0.854116(14) . ?
N1 C1F 1.4671 . ?
N1 C1B 1.4717 . ?
N1 C23A 1.445(11) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1E 1.5159 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1D 1.5073 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1C 1.5291 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1B 1.5161 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A H23E 0.9900 . ?
C23A H23F 0.9900 . ?
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
C15A H15D O1W 0.99 2.00 2.818(4) 138.6 1_455 yes
O1W H1WB N17A 0.8541(0) 2.026(2) 2.860(2) 165.11(7) 1_655 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 O14 C14 C9 -0.5(4) . . . . ?
Ni1 O14 C14 C13 -179.38(18) . . . . ?
Ni1 O14A C14A C9A 4.9(4) . . . . ?
Ni1 O14A C14A C13A -174.42(19) . . . . ?
Ni1 N7 C7 C6 167.48(19) . . . . ?
Ni1 N7 C7 C7A 37.8(2) . . . . ?
Ni1 N7 C8 C9 -3.5(4) . . . . ?
Ni1 N7A C7A C6A -95.2(2) . . . . ?
Ni1 N7A C7A C7 29.4(3) . . . . ?
Ni1 N7A C8A C9A 1.0(4) . . . . ?
O10 C10 C11 C12 -179.2(3) . . . . ?
O10 C15 C16 N17 90.8(3) . . . . ?
O10A C10A C11A C12A 177.5(3) . . . . ?
O10A C15A C16A N17A 175.2(3) . . . . ?
O12 C12 C13 C14 179.7(3) . . . . ?
O12 C22 C23 N23 85.2(3) . . . . ?
O12A C12A C13A C14A -178.1(3) . . . . ?
O12A C22A C23A N23A -175.4(3) . . . . ?
O12A C22A C23A N1 164.5(9) . . . . ?
O14 Ni1 O14A C14A 172.7(2) . . . . ?
O14 Ni1 N7 C7 164.97(17) . . . . ?
O14 Ni1 N7 C8 -1.8(2) . . . . ?
O14A Ni1 O14 C14 -178.8(2) . . . . ?
O14A Ni1 N7A C7A 175.02(18) . . . . ?
O14A Ni1 N7A C8A 1.2(3) . . . . ?
N7 Ni1 O14 C14 3.8(2) . . . . ?
N7 Ni1 N7A C7A -7.57(19) . . . . ?
N7 Ni1 N7A C8A 178.6(3) . . . . ?
N7 C7 C7A N7A -40.8(3) . . . . ?
N7 C7 C7A C6A 81.0(3) . . . . ?
N7 C8 C9 C10 -177.9(3) . . . . ?
N7 C8 C9 C14 8.1(4) . . . . ?
N7A Ni1 O14A C14A -4.1(2) . . . . ?
N7A Ni1 N7 C7 -18.21(18) . . . . ?
N7A Ni1 N7 C8 175.0(2) . . . . ?
N7A C8A C9A C10A 177.1(3) . . . . ?
N7A C8A C9A C14A -1.1(5) . . . . ?
N17 C17 C18 C19 57.4(5) . . . . ?
N17A C17A C18A C19A -59.5(4) . . . . ?
N23 C24 C25 C26 56.7(4) . . . . ?
N23A C24A C25A C26A 56.2 . . . . ?
C24A N23A C28A C27A 59.5 . . . . ?
C24A N23A C23A C22A -85.6(4) . . . . ?
C24A C25A C26A C27A -53.3 . . . . ?
C25A C26A C27A C28A 52.6 . . . . ?
C26A C27A C28A N23A -55.4 . . . . ?
C28A N23A C24A C25A -58.9 . . . . ?
C28A N23A C23A C22A 149.6(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C6 C7 N7 -57.7(3) . . . . ?
C1 C6 C7 C7A 66.9(3) . . . . ?
C1A C2A C3A C4A 1.1(5) . . . . ?
C1A C6A C7A N7A 41.0(3) . . . . ?
C1A C6A C7A C7 -77.6(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C1 C6 C7 -178.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2A C1A C6A C5A -1.9(4) . . . . ?
C2A C1A C6A C7A 175.9(3) . . . . ?
C2A C3A C4A C5A -1.0(5) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3A C4A C5A C6A -0.5(5) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C4A C5A C6A C1A 2.0(4) . . . . ?
C4A C5A C6A C7A -175.9(3) . . . . ?
C5 C6 C7 N7 122.7(3) . . . . ?
C5 C6 C7 C7A -112.6(3) . . . . ?
C5A C6A C7A N7A -141.2(2) . . . . ?
C5A C6A C7A C7 100.2(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C7 C7A N7A -171.0(2) . . . . ?
C6 C7 C7A C6A -49.2(3) . . . . ?
C6A C1A C2A C3A 0.4(5) . . . . ?
C7 N7 C8 C9 -169.4(2) . . . . ?
C7A N7A C8A C9A -172.7(3) . . . . ?
C8 N7 C7 C6 -24.7(4) . . . . ?
C8 N7 C7 C7A -154.3(2) . . . . ?
C8 C9 C10 O10 6.0(4) . . . . ?
C8 C9 C10 C11 -173.8(3) . . . . ?
C8 C9 C14 O14 -5.9(4) . . . . ?
C8 C9 C14 C13 173.0(3) . . . . ?
C8A N7A C7A C6A 79.3(3) . . . . ?
C8A N7A C7A C7 -156.1(2) . . . . ?
C8A C9A C10A O10A 5.1(4) . . . . ?
C8A C9A C10A C11A -174.8(3) . . . . ?
C8A C9A C14A O14A -1.8(4) . . . . ?
C8A C9A C14A C13A 177.4(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C9A C10A C11A C12A -2.6(5) . . . . ?
C10 O10 C15 C16 165.4(3) . . . . ?
C10 C9 C14 O14 -180.0(3) . . . . ?
C10 C9 C14 C13 -1.1(4) . . . . ?
C10 C11 C12 O12 179.6(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10A O10A C15A C16A -175.4(3) . . . . ?
C10A C9A C14A O14A 179.9(3) . . . . ?
C10A C9A C14A C13A -0.8(4) . . . . ?
C10A C11A C12A O12A -179.4(3) . . . . ?
C10A C11A C12A C13A -1.0(5) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C11A C12A C13A C14A 3.7(5) . . . . ?
C12 O12 C22 C23 82.7(3) . . . . ?
C12 C13 C14 O14 179.7(3) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C12A O12A C22A C23A 179.1(3) . . . . ?
C12A C13A C14A O14A 176.6(3) . . . . ?
C12A C13A C14A C9A -2.7(4) . . . . ?
C14 C9 C10 O10 -179.8(3) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C14A C9A C10A O10A -176.6(3) . . . . ?
C14A C9A C10A C11A 3.5(5) . . . . ?
C15 O10 C10 C9 -168.2(3) . . . . ?
C15 O10 C10 C11 11.6(5) . . . . ?
C15A O10A C10A C9A 173.3(3) . . . . ?
C15A O10A C10A C11A -6.8(5) . . . . ?
C16 N17 C17 C18 179.8(3) . . . . ?
C16 N17 C21 C20 -177.6(4) . . . . ?
C16A N17A C17A C18A -177.4(3) . . . . ?
C16A N17A C21A C20A 178.0(3) . . . . ?
C17 N17 C16 C15 -69.1(4) . . . . ?
C17 N17 C21 C20 59.9(5) . . . . ?
C17 C18 C19 C20 -54.0(5) . . . . ?
C17A N17A C16A C15A 68.5(3) . . . . ?
C17A N17A C21A C20A -58.3(4) . . . . ?
C17A C18A C19A C20A 56.1(4) . . . . ?
C18 C19 C20 C21 54.1(6) . . . . ?
C18A C19A C20A C21A -55.5(4) . . . . ?
C19 C20 C21 N17 -58.2(6) . . . . ?
C19A C20A C21A N17A 57.3(4) . . . . ?
C21 N17 C16 C15 169.4(3) . . . . ?
C21 N17 C17 C18 -59.0(5) . . . . ?
C21A N17A C16A C15A -169.5(3) . . . . ?
C21A N17A C17A C18A 60.1(3) . . . . ?
C22 O12 C12 C11 -179.5(3) . . . . ?
C22 O12 C12 C13 1.1(4) . . . . ?
C22A O12A C12A C11A 177.9(3) . . . . ?
C22A O12A C12A C13A -0.4(5) . . . . ?
C23 N23 C24 C25 178.6(3) . . . . ?
C23 N23 C28 C27 -176.3(3) . . . . ?
C24 N23 C23 C22 -166.8(3) . . . . ?
C24 N23 C28 C27 61.9(3) . . . . ?
C24 C25 C26 C27 -53.4(4) . . . . ?
C25 C26 C27 C28 54.5(4) . . . . ?
C26 C27 C28 N23 -59.8(4) . . . . ?
C28 N23 C23 C22 72.5(3) . . . . ?
C28 N23 C24 C25 -60.0(4) . . . . ?
N1 C1F C1E C1D -58.3 . . . . ?
C1F N1 C1B C1C -60.6 . . . . ?
C1F N1 C23A C22A 168.6(8) . . . . ?
C1F C1E C1D C1C 54.3 . . . . ?
C1E C1D C1C C1B -54.2 . . . . ?
C1D C1C C1B N1 58.0 . . . . ?
C1B N1 C1F C1E 60.5 . . . . ?
C1B N1 C23A C22A -48.0(13) . . . . ?
C23A N23A C24A C25A 177.3(3) . . . . ?
C23A N23A C28A C27A -178.1(3) . . . . ?
C23A N1 C1F C1E -152.3(13) . . . . ?
C23A N1 C1B C1C 152.5(13) . . . . ?
