# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_84ni20
_database_code_depnum_ccdc_archive 'CCDC 2327214'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H74 N6 Ni O6, 0.205(H2 O)'
_chemical_formula_sum            'C56 H74.41 N6 Ni O6.20'
_chemical_formula_weight         989.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H74.5 N6 Ni O6.25'
_chemical_oxdiff_usercomment     'Ni20 from Nawal'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.7829(3)
_cell_length_b                   21.9025(5)
_cell_length_c                   22.2389(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.678(3)
_cell_angle_gamma                90
_cell_volume                     5177.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11105
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.0810
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.843
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'HyPix Bantam HPC3000'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8427
_reflns_number_total             12745
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.026
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_219_na
_database_code_depnum_ccdc_archive 'CCDC 2327215'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
N,N-Bis-(4,6-((1-(2-ethyl)morpholine)oxy)salicylidine)-1,2-propylenediaminenickel(II)
_chemical_formula_moiety         'C41 H60 N6 Ni O10, 6(H2 O), 0.15(O)'
_chemical_formula_sum            'C41 H72 N6 Ni O16.15'
_chemical_formula_weight         966.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H60 N6 Ni O10'
_chemical_oxdiff_usercomment     Ni38
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7651(2)
_cell_length_b                   14.6637(3)
_cell_length_c                   16.8916(3)
_cell_angle_alpha                78.2060(10)
_cell_angle_beta                 83.1790(10)
_cell_angle_gamma                89.109(2)
_cell_volume                     2350.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34096
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.5660
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89664
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1034
_exptl_crystal_recrystallization_method 'dichloromethane / Pet. Spirit'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104375
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'HyPix Bantam HPC'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_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   15.00    --   20.00  54.00  94.57  368
  2  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00-147.64  368
  3  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 -16.09  368
  4  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 -16.09  368
  5  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 -54.22  368
  6  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 178.63  368
  7  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 178.63  368
  8  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00   0.00  368
  9  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00  79.89  368
 10  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 120.00  368
 11  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 150.00  368
 12  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00 -97.88  368
 13  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00-124.10  368
 14  ω    -74.00  76.00   0.50   15.00    --   20.00  54.00  30.00  300
 15  ω    -74.00 110.00   0.50   15.00    --   20.00  54.00  40.56  368
;
_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      -0.0298337000
_diffrn_orient_matrix_UB_12      -0.0317006000
_diffrn_orient_matrix_UB_13      -0.0197603000
_diffrn_orient_matrix_UB_21      0.0248735000
_diffrn_orient_matrix_UB_22      0.0277225000
_diffrn_orient_matrix_UB_23      -0.0384148000
_diffrn_orient_matrix_UB_31      0.0619933000
_diffrn_orient_matrix_UB_32      -0.0258554000
_diffrn_orient_matrix_UB_33      -0.0001168000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10597
_reflns_number_total             12431
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         12431
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.034
_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)+(0.0603P)²+0.9798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          
;The partial occupancy water was set to 0.15 after free refinement 
and no hydrogens were attached in the refinement.
;
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-C17B \\sim N2-C17 \\sim N1-C2B \\sim N1-C2
 with sigma of 0.02
 C2B-C17B \\sim C2-C17
 with sigma of 0.02
 C37-N7 \\sim C37-N7A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) = Uanis(C40B)
4. Rigid body (RIGU) restrains
 N7, O11, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7A, O11A, C38B, C39B, C40B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2B)=Sof(H2BA)=Sof(C17B)=Sof(H17A)=
 Sof(H17B)=1-FVAR(1)
 Sof(C1Z)=Sof(H1ZA)=Sof(H1ZB)=Sof(H1ZC)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C17)=
 Sof(H17)=FVAR(1)
 Sof(N7A)=Sof(O11A)=Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(C39B)=Sof(H39A)=
 Sof(H39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=
 Sof(H37C)=Sof(H37D)=1-FVAR(2)
 Sof(N7)=Sof(O11)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=
 Sof(H41D)=FVAR(2)
 Fixed Sof: O7W(0.15)
6.a Free rotating group:
 N7(O11), N7A(O11A,C38B,C39B,C40B,C41B), O1W(H1WA,H1WB), O2W(H2WA,H2WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
6.b Ternary CH refined with riding coordinates:
 C2B(H2BA), C17(H17)
6.c Secondary CH2 refined with riding coordinates:
 C38B(H38A,H38B), C39B(H39A,H39B), C40B(H40A,H40B), C41B(H41A,H41B), C2(H2A,
 H2B), C17B(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D), C39A(H39C,
 H39D), C40A(H40C,H40D), C41A(H41C,H41D)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C13(H13), C16(H16)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1Z(H1ZA,H1ZB,H1ZC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61740(2) 0.41878(2) 0.53725(2) 0.02503(6) Uani 1 1 d . . . . .
O1 O 0.56535(11) 0.31830(7) 0.49570(7) 0.0310(2) Uani 1 1 d . . . . .
O2 O 0.74516(11) 0.44435(7) 0.44487(7) 0.0303(2) Uani 1 1 d . . . . .
O3 O 0.19533(11) 0.20400(8) 0.69773(6) 0.0303(2) Uani 1 1 d . . . . .
O4 O 0.97488(11) 0.69890(7) 0.50633(7) 0.0299(2) Uani 1 1 d . . . . .
O5 O 0.30571(11) 0.05226(8) 0.47744(6) 0.0314(2) Uani 1 1 d . . . . .
O6 O 1.11679(13) 0.60090(8) 0.25955(7) 0.0372(3) Uani 1 1 d . . . . .
O7 O 0.22134(14) 0.18863(10) 1.01555(7) 0.0459(3) Uani 1 1 d . . . . .
O8 O 0.91974(15) 0.80848(10) 0.79310(8) 0.0472(3) Uani 1 1 d . . . . .
O9 O 0.34617(14) -0.10138(10) 0.14620(7) 0.0419(3) Uani 1 1 d . . . . .
N1 N 0.48849(16) 0.39463(10) 0.62798(8) 0.0389(3) Uani 1 1 d D . . . .
N2 N 0.66957(14) 0.51780(10) 0.57882(8) 0.0352(3) Uani 1 1 d D . . . .
N3 N 0.10471(13) 0.14532(9) 0.87950(7) 0.0292(3) Uani 1 1 d . . . . .
N4 N 1.04625(14) 0.80208(8) 0.63202(7) 0.0279(2) Uani 1 1 d . . . . .
N5 N 0.37921(12) -0.05538(9) 0.29945(7) 0.0254(2) Uani 1 1 d . . . . .
N7 N 1.1876(12) 0.5519(7) 0.0551(4) 0.083(4) Uani 0.47(2) 1 d DG . P A 1
O11 O 1.3191(18) 0.4929(6) -0.0867(5) 0.105(3) Uani 0.47(2) 1 d G . P A 1
N7A N 1.1756(8) 0.5601(3) 0.0523(2) 0.0450(17) Uani 0.53(2) 1 d DG . P A 2
O11A O 1.2454(13) 0.4860(4) -0.0917(2) 0.086(2) Uani 0.53(2) 1 d G . P A 2
C38B C 1.2160(13) 0.4630(3) 0.0561(2) 0.075(3) Uani 0.53(2) 1 d G . P A 2
H38A H 1.167722 0.423285 0.105749 0.090 Uiso 0.53(2) 1 calc R U P A 2
H38B H 1.316510 0.457043 0.058943 0.090 Uiso 0.53(2) 1 calc R U P A 2
C39B C 1.1799(16) 0.4305(3) -0.0185(3) 0.097(4) Uani 0.53(2) 1 d G . P A 2
H39A H 1.208407 0.364836 -0.015277 0.116 Uiso 0.53(2) 1 calc R U P A 2
H39B H 1.078746 0.433114 -0.019328 0.116 Uiso 0.53(2) 1 calc R U P A 2
C40B C 1.2102(11) 0.5811(4) -0.0961(2) 0.1120(16) Uani 0.53(2) 1 d G . P A 2
H40A H 1.109701 0.588488 -0.098486 0.134 Uiso 0.53(2) 1 calc R U P A 2
H40B H 1.258639 0.619241 -0.146495 0.134 Uiso 0.53(2) 1 calc R U P A 2
C41B C 1.2494(11) 0.6154(3) -0.0226(3) 0.096(4) Uani 0.53(2) 1 d G . P A 2
H41A H 1.350112 0.609529 -0.020677 0.115 Uiso 0.53(2) 1 calc R U P A 2
H41B H 1.225139 0.681947 -0.027226 0.115 Uiso 0.53(2) 1 calc R U P A 2
C1 C 0.4130(4) 0.4495(3) 0.7575(2) 0.0475(10) Uani 0.515(4) 1 d . . P B 2
H1A H 0.313164 0.439509 0.761848 0.071 Uiso 0.515(4) 1 calc R U P B 2
H1B H 0.431741 0.500672 0.784149 0.071 Uiso 0.515(4) 1 calc R U P B 2
H1C H 0.456341 0.392511 0.784181 0.071 Uiso 0.515(4) 1 calc R U P B 2
C1Z C 0.6184(4) 0.5920(3) 0.7049(2) 0.0428(10) Uani 0.485(4) 1 d . . P B 1
H1ZA H 0.712921 0.571925 0.712552 0.064 Uiso 0.485(4) 1 calc R U P B 1
H1ZB H 0.559642 0.576511 0.757095 0.064 Uiso 0.485(4) 1 calc R U P B 1
H1ZC H 0.617695 0.659534 0.684247 0.064 Uiso 0.485(4) 1 calc R U P B 1
C2 C 0.5277(5) 0.4428(3) 0.6943(2) 0.0307(8) Uani 0.485(4) 1 d D . P B 1
H2A H 0.608129 0.413051 0.719335 0.037 Uiso 0.485(4) 1 calc R U P B 1
H2B H 0.449506 0.443503 0.737202 0.037 Uiso 0.485(4) 1 calc R U P B 1
C2B C 0.4674(4) 0.4722(3) 0.6746(2) 0.0317(8) Uani 0.515(4) 1 d D . P B 2
H2BA H 0.407964 0.520801 0.645302 0.038 Uiso 0.515(4) 1 calc R U P B 2
C3 C 0.39369(18) 0.33092(11) 0.64459(10) 0.0341(3) Uani 1 1 d . . . . .
H3 H 0.329975 0.329761 0.691888 0.041 Uiso 1 1 calc R U . . .
C4 C 0.37692(14) 0.26258(10) 0.59801(8) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.27061(14) 0.19428(10) 0.62663(8) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.24967(15) 0.12577(10) 0.58521(8) 0.0263(3) Uani 1 1 d . . . . .
H6 H 0.178504 0.080542 0.604844 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33591(15) 0.12392(10) 0.51297(8) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.44077(15) 0.18822(10) 0.48216(8) 0.0252(3) Uani 1 1 d . . . . .
H8 H 0.496756 0.184961 0.432840 0.030 Uiso 1 1 calc R U . . .
C9 C 0.46365(14) 0.25901(9) 0.52504(8) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.84016(15) 0.51005(10) 0.42575(9) 0.0256(3) Uani 1 1 d . . . . .
C11 C 0.92605(16) 0.51819(10) 0.35073(9) 0.0282(3) Uani 1 1 d . . . . .
H11 H 0.913001 0.477822 0.314805 0.034 Uiso 1 1 calc R U . . .
C12 C 1.02887(16) 0.58542(10) 0.33046(9) 0.0284(3) Uani 1 1 d . . . . .
C13 C 1.05420(16) 0.64574(10) 0.38236(9) 0.0293(3) Uani 1 1 d . . . . .
H13 H 1.129309 0.688677 0.368547 0.035 Uiso 1 1 calc R U . . .
C14 C 0.96791(15) 0.64088(9) 0.45310(9) 0.0255(3) Uani 1 1 d . . . . .
C15 C 0.85888(15) 0.57408(9) 0.47650(9) 0.0252(3) Uani 1 1 d . . . . .
C16 C 0.77002(17) 0.57523(11) 0.54870(10) 0.0333(3) Uani 1 1 d . . . . .
H16 H 0.785699 0.622530 0.577616 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5635(5) 0.5423(2) 0.6436(2) 0.0265(8) Uani 0.485(4) 1 d D . P B 1
H17 H 0.481717 0.574232 0.620283 0.032 Uiso 0.485(4) 1 calc R U P B 1
C17B C 0.6100(5) 0.5103(5) 0.6660(3) 0.0540(14) Uani 0.515(4) 1 d D . P B 2
H17A H 0.666673 0.468371 0.702520 0.065 Uiso 0.515(4) 1 calc R U P B 2
H17B H 0.608237 0.572415 0.680604 0.065 Uiso 0.515(4) 1 calc R U P B 2
C18 C 0.08950(15) 0.13698(11) 0.73403(9) 0.0289(3) Uani 1 1 d . . . . .
H18A H 0.129814 0.074099 0.747078 0.035 Uiso 1 1 calc R U . . .
H18B H 0.020505 0.135830 0.695776 0.035 Uiso 1 1 calc R U . . .
C19 C 0.02133(15) 0.16412(12) 0.81114(9) 0.0314(3) Uani 1 1 d . . . . .
H19A H 0.000398 0.231471 0.798966 0.038 Uiso 1 1 calc R U . . .
H19B H -0.067355 0.129858 0.828013 0.038 Uiso 1 1 calc R U . . .
C20 C 0.22015(18) 0.21145(14) 0.86937(10) 0.0405(4) Uani 1 1 d . . . . .
H20A H 0.184219 0.275428 0.866288 0.049 Uiso 1 1 calc R U . . .
H20B H 0.279791 0.209840 0.818021 0.049 Uiso 1 1 calc R U . . .
C21 C 0.30382(19) 0.18579(17) 0.94100(10) 0.0472(5) Uani 1 1 d . . . . .
H21A H 0.341471 0.122395 0.943005 0.057 Uiso 1 1 calc R U . . .
H21B H 0.382397 0.229807 0.933448 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1055(2) 0.12806(16) 1.02632(10) 0.0487(5) Uani 1 1 d . . . . .
H22A H 0.047155 0.132859 1.077366 0.058 Uiso 1 1 calc R U . . .
H22B H 0.137741 0.062982 1.031589 0.058 Uiso 1 1 calc R U . . .
C23 C 0.02018(18) 0.15128(15) 0.95580(10) 0.0419(4) Uani 1 1 d . . . . .
H23A H -0.058690 0.107257 0.964990 0.050 Uiso 1 1 calc R U . . .
H23B H -0.016894 0.215027 0.952243 0.050 Uiso 1 1 calc R U . . .
C24 C 0.38592(16) 0.04344(11) 0.40256(9) 0.0292(3) Uani 1 1 d . . . . .
H24A H 0.484093 0.032229 0.410408 0.035 Uiso 1 1 calc R U . . .
H24B H 0.379242 0.100250 0.359975 0.035 Uiso 1 1 calc R U . . .
C25 C 0.32215(15) -0.04002(10) 0.37969(8) 0.0267(3) Uani 1 1 d . . . . .
H25A H 0.337047 -0.096447 0.421172 0.032 Uiso 1 1 calc R U . . .
H25B H 0.221418 -0.030698 0.380415 0.032 Uiso 1 1 calc R U . . .
C26 C 0.32500(18) 0.01155(11) 0.23350(9) 0.0324(3) Uani 1 1 d . . . . .
H26A H 0.351218 0.075691 0.236222 0.039 Uiso 1 1 calc R U . . .
H26B H 0.223071 0.007246 0.239889 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3827(2) -0.00925(13) 0.15198(10) 0.0409(4) Uani 1 1 d . . . . .
H27A H 0.346492 0.036288 0.107786 0.049 Uiso 1 1 calc R U . . .
H27B H 0.484446 -0.002689 0.145012 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3961(2) -0.16786(13) 0.21014(11) 0.0424(4) Uani 1 1 d . . . . .
H28A H 0.498155 -0.165035 0.203907 0.051 Uiso 1 1 calc R U . . .
H28B H 0.368158 -0.231265 0.206300 0.051 Uiso 1 1 calc R U . . .
C29 C 0.34057(17) -0.14942(11) 0.29229(9) 0.0307(3) Uani 1 1 d . . . . .
H29A H 0.238830 -0.155846 0.299936 0.037 Uiso 1 1 calc R U . . .
H29B H 0.377692 -0.195940 0.335457 0.037 Uiso 1 1 calc R U . . .
C30 C 1.08660(17) 0.76447(10) 0.49189(9) 0.0302(3) Uani 1 1 d . . . . .
H30A H 1.100212 0.795195 0.433578 0.036 Uiso 1 1 calc R U . . .
H30B H 1.172729 0.731834 0.505806 0.036 Uiso 1 1 calc R U . . .
C31 C 1.05408(17) 0.83674(10) 0.54369(9) 0.0303(3) Uani 1 1 d . . . . .
H31A H 1.125644 0.886292 0.527613 0.036 Uiso 1 1 calc R U . . .
H31B H 0.964775 0.865627 0.531214 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9124(2) 0.75834(15) 0.66601(11) 0.0473(5) Uani 1 1 d . . . . .
H32A H 0.900714 0.702218 0.643276 0.057 Uiso 1 1 calc R U . . .
H32B H 0.837850 0.802281 0.649868 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9002(2) 0.73106(15) 0.75761(11) 0.0520(5) Uani 1 1 d . . . . .
H33A H 0.807822 0.703399 0.778478 0.062 Uiso 1 1 calc R U . . .
H33B H 0.969926 0.683225 0.773656 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0526(2) 0.84772(14) 0.76282(11) 0.0442(4) Uani 1 1 d . . . . .
H34A H 1.123792 0.800653 0.777878 0.053 Uiso 1 1 calc R U . . .
H34B H 1.067692 0.901244 0.788323 0.053 Uiso 1 1 calc R U . . .
C35 C 1.06746(18) 0.87994(11) 0.67157(10) 0.0341(3) Uani 1 1 d . . . . .
H35A H 0.999089 0.929068 0.656496 0.041 Uiso 1 1 calc R U . . .
H35B H 1.160728 0.906952 0.652367 0.041 Uiso 1 1 calc R U . . .
C36 C 1.0926(2) 0.55405(12) 0.19608(10) 0.0399(4) Uani 1 1 d . . . . .
H36A H 0.997360 0.564853 0.181985 0.048 Uiso 1 1 calc R U . . .
H36B H 1.106536 0.486158 0.213067 0.048 Uiso 1 1 calc R U . . .
C37 C 1.1970(2) 0.59542(14) 0.12389(11) 0.0484(5) Uani 1 1 d D . . . .
H37A H 1.180698 0.663104 0.107598 0.058 Uiso 0.47(2) 1 calc R U P A 1
H37B H 1.291189 0.587057 0.140250 0.058 Uiso 0.47(2) 1 calc R U P A 1
H37C H 1.188639 0.664102 0.111973 0.058 Uiso 0.53(2) 1 calc R U P A 2
H37D H 1.291402 0.579964 0.137883 0.058 Uiso 0.53(2) 1 calc R U P A 2
C38A C 1.286(2) 0.4782(10) 0.0574(6) 0.112(5) Uani 0.47(2) 1 d . . P A 1
H38C H 1.271(9) 0.433(6) 0.113(6) 0.134 Uiso 0.47(2) 1 d . U P A 1
H38D H 1.362(10) 0.522(7) 0.036(6) 0.134 Uiso 0.47(2) 1 d . U P A 1
C39A C 1.279(3) 0.4320(6) -0.0165(6) 0.125(6) Uani 0.47(2) 1 d . . P A 1
H39C H 1.340593 0.377106 -0.011990 0.151 Uiso 0.47(2) 1 calc R U P A 1
H39D H 1.184082 0.410251 -0.016812 0.151 Uiso 0.47(2) 1 calc R U P A 1
C40A C 1.2105(17) 0.5685(9) -0.0940(4) 0.1120(16) Uani 0.47(2) 1 d . . P A 1
H40C H 1.117208 0.540726 -0.088841 0.134 Uiso 0.47(2) 1 calc R U P A 1
H40D H 1.227401 0.612021 -0.147396 0.134 Uiso 0.47(2) 1 calc R U P A 1
C41A C 1.2230(18) 0.6201(6) -0.0235(5) 0.074(3) Uani 0.47(2) 1 d . . P A 1
H41C H 1.318203 0.644146 -0.026978 0.089 Uiso 0.47(2) 1 calc R U P A 1
H41D H 1.158996 0.673449 -0.027064 0.089 Uiso 0.47(2) 1 calc R U P A 1
O1W O 0.21192(15) -0.03878(10) 0.89105(8) 0.0458(3) Uani 1 1 d G . . . .
H1WA H 0.258573 -0.040733 0.845580 0.069 Uiso 1 1 d G U . . .
H1WB H 0.179358 0.015588 0.889646 0.069 Uiso 1 1 d G U . . .
O2W O 0.3635(2) -0.15743(13) 0.99302(10) 0.0661(5) Uani 1 1 d G . . . .
H2WA H 0.363374 -0.137549 1.036870 0.099 Uiso 1 1 d G U . . .
H2WB H 0.315625 -0.121557 0.961032 0.099 Uiso 1 1 d G U . . .
O3W O 0.5604(2) -0.23867(13) 0.89471(11) 0.0650(4) Uani 1 1 d . . . . .
H3WA H 0.640(4) -0.229(2) 0.911(2) 0.098 Uiso 1 1 d . U . . .
H3WB H 0.491(4) -0.216(2) 0.935(2) 0.098 Uiso 1 1 d . U . . .
O4W O 0.4530(2) -0.21104(12) 0.74184(11) 0.0667(4) Uani 1 1 d G . . . .
H4WA H 0.484527 -0.246633 0.781778 0.100 Uiso 1 1 d G U . . .
H4WB H 0.407651 -0.247150 0.720879 0.100 Uiso 1 1 d G U . . .
O5W O 0.34545(12) -0.03861(10) 0.73928(8) 0.0420(3) Uani 1 1 d G . . . .
H5WA H 0.373113 -0.094388 0.743158 0.063 Uiso 1 1 d G U . . .
H5WB H 0.418745 -0.005723 0.726741 0.063 Uiso 1 1 d G U . . .
O6W O 0.2775(2) -0.31525(13) 0.67446(10) 0.0681(5) Uani 1 1 d G . . . .
H6WA H 0.205095 -0.283792 0.665370 0.102 Uiso 1 1 d G U . . .
H6WB H 0.289426 -0.353433 0.642589 0.102 Uiso 1 1 d G U . . .
O7W O 0.5422(13) -0.3688(9) 0.8292(8) 0.073(3) Uiso 0.15 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.8582(10) . ?
Ni1 O2 1.8560(11) . ?
Ni1 N1 1.8419(13) . ?
Ni1 N2 1.8399(13) . ?
O1 C9 1.3121(16) . ?
O2 C10 1.3125(17) . ?
O3 C5 1.3638(16) . ?
O3 C18 1.4298(17) . ?
O4 C14 1.3660(16) . ?
O4 C30 1.4310(17) . ?
O5 C7 1.3641(16) . ?
O5 C24 1.4349(16) . ?
O6 C12 1.3690(18) . ?
O6 C36 1.4294(19) . ?
O7 C21 1.420(2) . ?
O7 C22 1.420(2) . ?
O8 C33 1.413(2) . ?
O8 C34 1.421(2) . ?
O9 C27 1.428(2) . ?
O9 C28 1.426(2) . ?
N1 C2 1.527(3) . ?
N1 C2B 1.510(3) . ?
N1 C3 1.291(2) . ?
N2 C16 1.289(2) . ?
N2 C17 1.509(4) . ?
N2 C17B 1.501(5) . ?
N3 C19 1.469(2) . ?
N3 C20 1.470(2) . ?
N3 C23 1.4633(18) . ?
N4 C31 1.4678(19) . ?
N4 C32 1.465(2) . ?
N4 C35 1.4644(18) . ?
N5 C25 1.4629(17) . ?
N5 C26 1.470(2) . ?
N5 C29 1.4675(19) . ?
N7 C37 1.447(3) . ?
N7 C38A 1.433(13) . ?
N7 C41A 1.498(9) . ?
O11 C39A 1.349(10) . ?
O11 C40A 1.519(14) . ?
N7A C38B 1.4623 . ?
N7A C41B 1.4702 . ?
N7A C37 1.447(3) . ?
O11A C39B 1.4198 . ?
O11A C40B 1.4205 . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39B 1.5143 . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C40B C41B 1.5215 . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2B 1.412(5) . ?
C1Z H1ZA 0.9800 . ?
C1Z H1ZB 0.9800 . ?
C1Z H1ZC 0.9800 . ?
C1Z C17 1.531(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C17 1.555(5) . ?
C2B H2BA 1.0000 . ?
C2B C17B 1.489(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.4171(19) . ?
C4 C5 1.4247(19) . ?
C4 C9 1.4199(18) . ?
C5 C6 1.3670(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4027(19) . ?
C7 C8 1.3824(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.4160(18) . ?
C10 C11 1.419(2) . ?
C10 C15 1.4217(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(2) . ?
C12 C13 1.410(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(2) . ?
C14 C15 1.4225(19) . ?
C15 C16 1.413(2) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5194(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.504(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.514(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.507(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38A H38C 1.02(9) . ?
C38A H38D 0.97(9) . ?
C38A C39A 1.546(12) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.554(10) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
O1W H1WA 0.8507 . ?
O1W H1WB 0.8506 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8506 . ?
O3W H3WA 0.88(4) . ?
O3W H3WB 1.01(4) . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8504 . ?
O5W H5WA 0.8496 . ?
O5W H5WB 0.8501 . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8504 . ?

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 O1 85.28(4) . . ?
N1 Ni1 O1 94.70(5) . . ?
N1 Ni1 O2 179.04(7) . . ?
N2 Ni1 O1 179.65(7) . . ?
N2 Ni1 O2 94.78(5) . . ?
N2 Ni1 N1 85.24(6) . . ?
C9 O1 Ni1 127.85(9) . . ?
C10 O2 Ni1 127.85(9) . . ?
C5 O3 C18 118.85(11) . . ?
C14 O4 C30 118.65(12) . . ?
C7 O5 C24 118.30(11) . . ?
C12 O6 C36 119.33(12) . . ?
C21 O7 C22 110.31(13) . . ?
C33 O8 C34 108.92(14) . . ?
C28 O9 C27 110.16(13) . . ?
C2 N1 Ni1 111.06(16) . . ?
C2B N1 Ni1 115.26(15) . . ?
C3 N1 Ni1 126.85(11) . . ?
C3 N1 C2 120.46(17) . . ?
C3 N1 C2B 115.65(17) . . ?
C16 N2 Ni1 126.62(11) . . ?
C16 N2 C17 118.79(18) . . ?
C16 N2 C17B 119.4(2) . . ?
C17 N2 Ni1 113.27(16) . . ?
C17B N2 Ni1 111.8(2) . . ?
C19 N3 C20 112.81(13) . . ?
C23 N3 C19 110.59(12) . . ?
C23 N3 C20 107.18(13) . . ?
C32 N4 C31 111.88(13) . . ?
C35 N4 C31 109.20(11) . . ?
C35 N4 C32 108.70(13) . . ?
C25 N5 C26 111.70(12) . . ?
C25 N5 C29 108.86(11) . . ?
C29 N5 C26 107.99(11) . . ?
C37 N7 C41A 110.8(7) . . ?
C38A N7 C37 108.7(8) . . ?
C38A N7 C41A 107.3(7) . . ?
C39A O11 C40A 106.2(7) . . ?
C38B N7A C41B 107.2 . . ?
C37 N7A C38B 114.2(4) . . ?
C37 N7A C41B 112.4(4) . . ?
C39B O11A C40B 110.2 . . ?
N7A C38B H38A 109.6 . . ?
N7A C38B H38B 109.6 . . ?
N7A C38B C39B 110.2 . . ?
H38A C38B H38B 108.1 . . ?
C39B C38B H38A 109.6 . . ?
C39B C38B H38B 109.6 . . ?
O11A C39B C38B 111.9 . . ?
O11A C39B H39A 109.2 . . ?
O11A C39B H39B 109.2 . . ?
C38B C39B H39A 109.2 . . ?
C38B C39B H39B 109.2 . . ?
H39A C39B H39B 107.9 . . ?
O11A C40B H40A 109.4 . . ?
O11A C40B H40B 109.4 . . ?
O11A C40B C41B 111.0 . . ?
H40A C40B H40B 108.0 . . ?
C41B C40B H40A 109.4 . . ?
C41B C40B H40B 109.4 . . ?
N7A C41B C40B 109.6 . . ?
N7A C41B H41A 109.7 . . ?
N7A C41B H41B 109.7 . . ?
C40B C41B H41A 109.7 . . ?
C40B C41B H41B 109.7 . . ?
H41A C41B H41B 108.2 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2B C1 H1A 109.5 . . ?
C2B C1 H1B 109.5 . . ?
C2B C1 H1C 109.5 . . ?
H1ZA C1Z H1ZB 109.5 . . ?
H1ZA C1Z H1ZC 109.5 . . ?
H1ZB C1Z H1ZC 109.5 . . ?
C17 C1Z H1ZA 109.5 . . ?
C17 C1Z H1ZB 109.5 . . ?
C17 C1Z H1ZC 109.5 . . ?
N1 C2 H2A 111.7 . . ?
N1 C2 H2B 111.7 . . ?
N1 C2 C17 100.6(3) . . ?
H2A C2 H2B 109.4 . . ?
C17 C2 H2A 111.7 . . ?
C17 C2 H2B 111.7 . . ?
N1 C2B H2BA 108.7 . . ?
C1 C2B N1 118.4(3) . . ?
C1 C2B H2BA 108.7 . . ?
C1 C2B C17B 110.3(4) . . ?
C17B C2B N1 101.5(3) . . ?
C17B C2B H2BA 108.7 . . ?
N1 C3 H3 117.3 . . ?
N1 C3 C4 125.33(14) . . ?
C4 C3 H3 117.3 . . ?
C3 C4 C5 118.44(12) . . ?
C3 C4 C9 122.33(13) . . ?
C9 C4 C5 119.21(12) . . ?
O3 C5 C4 113.94(12) . . ?
O3 C5 C6 124.55(13) . . ?
C6 C5 C4 121.51(12) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.33(13) . . ?
C7 C6 H6 120.8 . . ?
O5 C7 C6 112.97(12) . . ?
O5 C7 C8 124.21(12) . . ?
C8 C7 C6 122.82(12) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.16(12) . . ?
C9 C8 H8 120.4 . . ?
O1 C9 C4 122.76(12) . . ?
O1 C9 C8 118.28(12) . . ?
C8 C9 C4 118.96(12) . . ?
O2 C10 C11 118.47(12) . . ?
O2 C10 C15 122.69(13) . . ?
C11 C10 C15 118.84(13) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.31(13) . . ?
C12 C11 H11 120.3 . . ?
O6 C12 C11 124.74(13) . . ?
O6 C12 C13 112.74(13) . . ?
C11 C12 C13 122.52(14) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.32(13) . . ?
C14 C13 H13 120.8 . . ?
O4 C14 C13 124.55(13) . . ?
O4 C14 C15 113.90(13) . . ?
C13 C14 C15 121.53(13) . . ?
C10 C15 C14 119.29(13) . . ?
C16 C15 C10 122.02(13) . . ?
C16 C15 C14 118.67(12) . . ?
N2 C16 C15 125.80(13) . . ?
N2 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
N2 C17 C1Z 116.0(3) . . ?
N2 C17 C2 99.4(3) . . ?
N2 C17 H17 112.3 . . ?
C1Z C17 C2 103.4(3) . . ?
C1Z C17 H17 112.3 . . ?
C2 C17 H17 112.3 . . ?
N2 C17B H17A 110.2 . . ?
N2 C17B H17B 110.2 . . ?
C2B C17B N2 107.4(3) . . ?
C2B C17B H17A 110.2 . . ?
C2B C17B H17B 110.2 . . ?
H17A C17B H17B 108.5 . . ?
O3 C18 H18A 110.0 . . ?
O3 C18 H18B 110.0 . . ?
O3 C18 C19 108.27(12) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N3 C19 C18 114.28(12) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N3 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
N3 C20 C21 109.70(15) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O7 C21 C20 111.04(15) . . ?
O7 C21 H21A 109.4 . . ?
O7 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O7 C22 H22A 109.2 . . ?
O7 C22 H22B 109.2 . . ?
O7 C22 C23 111.84(16) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N3 C23 C22 110.22(15) . . ?
N3 C23 H23A 109.6 . . ?
N3 C23 H23B 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O5 C24 H24A 110.9 . . ?
O5 C24 H24B 110.9 . . ?
O5 C24 C25 104.06(11) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
N5 C25 C24 113.19(12) . . ?
N5 C25 H25A 108.9 . . ?
N5 C25 H25B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
N5 C26 H26A 109.7 . . ?
N5 C26 H26B 109.7 . . ?
N5 C26 C27 109.77(14) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
O9 C27 C26 110.97(14) . . ?
O9 C27 H27A 109.4 . . ?
O9 C27 H27B 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O9 C28 H28A 109.4 . . ?
O9 C28 H28B 109.4 . . ?
O9 C28 C29 111.17(14) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
N5 C29 C28 110.63(14) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O4 C30 H30A 109.8 . . ?
O4 C30 H30B 109.8 . . ?
O4 C30 C31 109.24(12) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N4 C31 C30 115.61(13) . . ?
N4 C31 H31A 108.4 . . ?
N4 C31 H31B 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
N4 C32 H32A 109.3 . . ?
N4 C32 H32B 109.3 . . ?
N4 C32 C33 111.55(16) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
O8 C33 C32 111.60(16) . . ?
O8 C33 H33A 109.3 . . ?
O8 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O8 C34 H34A 109.3 . . ?
O8 C34 H34B 109.3 . . ?
O8 C34 C35 111.43(15) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N4 C35 C34 110.64(13) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O6 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
O6 C36 C37 105.46(14) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
N7 C37 C36 111.6(4) . . ?
N7 C37 H37A 109.3 . . ?
N7 C37 H37B 109.3 . . ?
N7A C37 C36 111.3(3) . . ?
N7A C37 H37C 109.4 . . ?
N7A C37 H37D 109.4 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 H37C 109.4 . . ?
C36 C37 H37D 109.4 . . ?
H37A C37 H37B 108.0 . . ?
H37C C37 H37D 108.0 . . ?
N7 C38A H38C 110(5) . . ?
N7 C38A H38D 92(6) . . ?
N7 C38A C39A 109.6(9) . . ?
H38C C38A H38D 128(8) . . ?
C39A C38A H38C 114(5) . . ?
C39A C38A H38D 100(6) . . ?
O11 C39A C38A 110.6(8) . . ?
O11 C39A H39C 109.5 . . ?
O11 C39A H39D 109.5 . . ?
C38A C39A H39C 109.5 . . ?
C38A C39A H39D 109.5 . . ?
H39C C39A H39D 108.1 . . ?
O11 C40A H40C 110.5 . . ?
O11 C40A H40D 110.5 . . ?
O11 C40A C41A 106.0(8) . . ?
H40C C40A H40D 108.7 . . ?
C41A C40A H40C 110.5 . . ?
C41A C40A H40D 110.5 . . ?
N7 C41A C40A 107.7(6) . . ?
N7 C41A H41C 110.2 . . ?
N7 C41A H41D 110.2 . . ?
C40A C41A H41C 110.2 . . ?
C40A C41A H41D 110.2 . . ?
H41C C41A H41D 108.5 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.6 . . ?
H3WA O3W H3WB 104(3) . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 109.5 . . ?

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
C1Z H1ZB O7W 0.98 1.58 2.324(14) 128.7 1_565 yes
O1W H1WA O5W 0.85 1.89 2.7342(18) 173.7 . yes
O1W H1WB N3 0.85 2.01 2.8579(19) 176.8 . yes
O2W H2WA O9 0.85 2.01 2.8566(18) 173.5 1_556 yes
O2W H2WB O1W 0.85 1.89 2.736(2) 178.2 . yes
O3W H3WB O2W 1.01(4) 1.81(4) 2.802(3) 170(3) . yes
O4W H4WA O3W 0.85 2.15 2.852(3) 139.5 . yes
O4W H4WA O7W 0.85 1.91 2.671(13) 147.9 . yes
O4W H4WB O6W 0.85 1.96 2.797(3) 170.2 . yes
O5W H5WA O4W 0.85 1.87 2.717(2) 172.7 . yes
O6W H6WA N4 0.85 2.04 2.886(2) 172.9 1_445 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 O1 C9 C4 -1.8(2) . . . . ?
Ni1 O1 C9 C8 178.74(10) . . . . ?
Ni1 O2 C10 C11 -178.89(10) . . . . ?
Ni1 O2 C10 C15 0.1(2) . . . . ?
Ni1 N1 C2 C17 47.4(4) . . . . ?
Ni1 N1 C2B C1 -156.9(3) . . . . ?
Ni1 N1 C2B C17B -36.1(5) . . . . ?
Ni1 N1 C3 C4 4.6(3) . . . . ?
Ni1 N2 C16 C15 1.1(3) . . . . ?
Ni1 N2 C17 C1Z 155.0(3) . . . . ?
Ni1 N2 C17 C2 45.1(3) . . . . ?
Ni1 N2 C17B C2B -38.3(6) . . . . ?
O1 Ni1 O2 C10 -176.29(13) . . . . ?
O1 Ni1 N1 C2 160.6(2) . . . . ?
O1 Ni1 N1 C2B -166.9(2) . . . . ?
O1 Ni1 N1 C3 -4.71(18) . . . . ?
O2 Ni1 O1 C9 -175.66(13) . . . . ?
O2 Ni1 N2 C16 -3.94(17) . . . . ?
O2 Ni1 N2 C17 162.7(2) . . . . ?
O2 Ni1 N2 C17B -167.0(3) . . . . ?
O2 C10 C11 C12 -178.41(14) . . . . ?
O2 C10 C15 C14 177.41(13) . . . . ?
O2 C10 C15 C16 -4.3(2) . . . . ?
O3 C5 C6 C7 -179.53(13) . . . . ?
O3 C18 C19 N3 -74.36(17) . . . . ?
O4 C14 C15 C10 179.56(13) . . . . ?
O4 C14 C15 C16 1.3(2) . . . . ?
O4 C30 C31 N4 65.87(17) . . . . ?
O5 C7 C8 C9 -179.15(13) . . . . ?
O5 C24 C25 N5 173.56(12) . . . . ?
O6 C12 C13 C14 176.22(14) . . . . ?
O6 C36 C37 N7 178.1(5) . . . . ?
O6 C36 C37 N7A -174.7(3) . . . . ?
O7 C22 C23 N3 58.5(2) . . . . ?
O8 C34 C35 N4 -59.3(2) . . . . ?
O9 C28 C29 N5 -58.46(19) . . . . ?
N1 Ni1 O1 C9 3.37(14) . . . . ?
N1 Ni1 N2 C16 177.03(17) . . . . ?
N1 Ni1 N2 C17 -16.4(2) . . . . ?
N1 Ni1 N2 C17B 14.0(3) . . . . ?
N1 C2 C17 N2 -54.6(4) . . . . ?
N1 C2 C17 C1Z -174.3(3) . . . . ?
N1 C2B C17B N2 44.4(6) . . . . ?
N1 C3 C4 C5 177.16(17) . . . . ?
N1 C3 C4 C9 -1.7(3) . . . . ?
N2 Ni1 O2 C10 3.36(14) . . . . ?
N2 Ni1 N1 C2 -19.0(2) . . . . ?
N2 Ni1 N1 C2B 13.5(2) . . . . ?
N2 Ni1 N1 C3 175.64(18) . . . . ?
N3 C20 C21 O7 -60.1(2) . . . . ?
N4 C32 C33 O8 57.4(3) . . . . ?
N5 C26 C27 O9 59.54(18) . . . . ?
N7 C38A C39A O11 64.9(15) . . . . ?
O11 C40A C41A N7 -63.7(10) . . . . ?
N7A C38B C39B O11A 58.6 . . . . ?
O11A C40B C41B N7A -60.2 . . . . ?
C38B N7A C41B C40B 59.8 . . . . ?
C38B N7A C37 C36 -72.3(6) . . . . ?
C39B O11A C40B C41B 57.4 . . . . ?
C40B O11A C39B C38B -56.7 . . . . ?
C41B N7A C38B C39B -58.9 . . . . ?
C41B N7A C37 C36 165.2(4) . . . . ?
C1 C2B C17B N2 170.7(4) . . . . ?
C2 N1 C3 C4 -159.5(3) . . . . ?
C2B N1 C3 C4 166.7(2) . . . . ?
C3 N1 C2 C17 -146.2(3) . . . . ?
C3 N1 C2B C1 38.9(5) . . . . ?
C3 N1 C2B C17B 159.7(4) . . . . ?
C3 C4 C5 O3 0.3(2) . . . . ?
C3 C4 C5 C6 -179.28(15) . . . . ?
C3 C4 C9 O1 0.2(2) . . . . ?
C3 C4 C9 C8 179.65(15) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 O3 C18 C19 -179.42(12) . . . . ?
C5 C4 C9 O1 -178.65(13) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C5 C6 C7 O5 179.62(13) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 O5 C24 C25 -178.25(13) . . . . ?
C7 C8 C9 O1 178.69(13) . . . . ?
C7 C8 C9 C4 -0.8(2) . . . . ?
C9 C4 C5 O3 179.14(12) . . . . ?
C9 C4 C5 C6 -0.4(2) . . . . ?
C10 C11 C12 O6 -179.04(14) . . . . ?
C10 C11 C12 C13 1.3(2) . . . . ?
C10 C15 C16 N2 3.8(3) . . . . ?
C11 C10 C15 C14 -3.6(2) . . . . ?
C11 C10 C15 C16 174.64(15) . . . . ?
C11 C12 C13 C14 -4.1(2) . . . . ?
C12 O6 C36 C37 173.38(15) . . . . ?
C12 C13 C14 O4 -175.65(14) . . . . ?
C12 C13 C14 C15 3.0(2) . . . . ?
C13 C14 C15 C10 0.8(2) . . . . ?
C13 C14 C15 C16 -177.49(15) . . . . ?
C14 O4 C30 C31 165.24(13) . . . . ?
C14 C15 C16 N2 -177.95(16) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C16 N2 C17 C1Z -37.2(4) . . . . ?
C16 N2 C17 C2 -147.2(3) . . . . ?
C16 N2 C17B C2B 157.2(3) . . . . ?
C17 N2 C16 C15 -164.8(2) . . . . ?
C17B N2 C16 C15 163.0(3) . . . . ?
C18 O3 C5 C4 -177.40(13) . . . . ?
C18 O3 C5 C6 2.1(2) . . . . ?
C19 N3 C20 C21 -178.30(14) . . . . ?
C19 N3 C23 C22 177.75(15) . . . . ?
C20 N3 C19 C18 74.08(18) . . . . ?
C20 N3 C23 C22 -58.9(2) . . . . ?
C21 O7 C22 C23 -56.6(2) . . . . ?
C22 O7 C21 C20 57.3(2) . . . . ?
C23 N3 C19 C18 -165.90(14) . . . . ?
C23 N3 C20 C21 59.74(19) . . . . ?
C24 O5 C7 C6 179.35(13) . . . . ?
C24 O5 C7 C8 -1.1(2) . . . . ?
C25 N5 C26 C27 -177.93(13) . . . . ?
C25 N5 C29 C28 179.44(13) . . . . ?
C26 N5 C25 C24 -76.10(16) . . . . ?
C26 N5 C29 C28 58.00(16) . . . . ?
C27 O9 C28 C29 57.67(19) . . . . ?
C28 O9 C27 C26 -58.36(19) . . . . ?
C29 N5 C25 C24 164.75(13) . . . . ?
C29 N5 C26 C27 -58.27(16) . . . . ?
C30 O4 C14 C13 -5.7(2) . . . . ?
C30 O4 C14 C15 175.58(13) . . . . ?
C31 N4 C32 C33 -174.65(16) . . . . ?
C31 N4 C35 C34 176.99(15) . . . . ?
C32 N4 C31 C30 -81.14(18) . . . . ?
C32 N4 C35 C34 54.7(2) . . . . ?
C33 O8 C34 C35 60.2(2) . . . . ?
C34 O8 C33 C32 -59.0(2) . . . . ?
C35 N4 C31 C30 158.48(14) . . . . ?
C35 N4 C32 C33 -54.0(2) . . . . ?
C36 O6 C12 C11 8.6(2) . . . . ?
C36 O6 C12 C13 -171.68(15) . . . . ?
C37 N7 C38A C39A -179.0(8) . . . . ?
C37 N7 C41A C40A -180.0(9) . . . . ?
C37 N7A C38B C39B 175.8(5) . . . . ?
C37 N7A C41B C40B -173.9(5) . . . . ?
C38A N7 C37 C36 -94.5(10) . . . . ?
C38A N7 C41A C40A 61.4(11) . . . . ?
C39A O11 C40A C41A 66.5(11) . . . . ?
C40A O11 C39A C38A -66.1(13) . . . . ?
C41A N7 C37 C36 147.8(8) . . . . ?
C41A N7 C38A C39A -59.0(11) . . . . ?

_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 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.942
