# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kenma11
_database_code_depnum_ccdc_archive 'CCDC 2267000'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 F K N4 Ni O7'
_chemical_formula_sum            'C42 H50 F K N4 Ni O7'
_chemical_formula_weight         839.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3104(3)
_cell_length_b                   21.2220(6)
_cell_length_c                   15.5022(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.111(2)
_cell_angle_gamma                90
_cell_volume                     4047.22(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7539
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.4880
_cell_measurement_theta_min      3.5430
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red-orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28405
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.827
_diffrn_reflns_theta_min         3.532
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -4.00   0.50   12.00    --  -46.82 113.00 -75.00  156
  2  ω     26.00  85.00   0.50   12.00    --   46.82-113.00-167.00  118
  3  ω     -7.00  21.00   0.50   12.00    --  -46.82  19.00-150.00   56
  4  ω   -110.00 -72.00   0.50   12.00    --  -46.82   0.00-180.00   76
  5  ω     -6.00  29.00   0.50   12.00    --  -46.82  19.00  30.00   70
  6  ω     -5.00  29.00   0.50   12.00    --  -46.82  19.00-180.00   68
  7  ω     -9.00  27.00   0.50   12.00    --  -46.82  19.00 -30.00   72
  8  ω     -1.00  27.00   0.50   12.00    --  -46.82  19.00 -90.00   56
  9  ω     -9.00  27.00   0.50   12.00    --  -46.82  19.00 -60.00   72
 10  ω    -83.00 -23.00   0.50   48.00    --  -91.75 113.00 -75.00  120
 11  ω    -63.00 -26.00   0.50   48.00    --  -91.75  61.00-150.00   74
 12  ω   -162.00-105.00   0.50   48.00    --  -91.75 -68.00 -85.07  114
 13  ω   -158.00 -82.00   0.50   48.00    --  -91.75-113.00-167.00  152
 14  ω   -109.00 -74.00   0.50   48.00    --  -91.75-125.00 -30.00   70
 15  ω    -45.00 -20.00   0.50   48.00    --  -91.75  61.00-120.00   50
 16  ω    -60.00 -34.00   0.50   48.00    --  -91.75  61.00  60.00   52
 17  ω   -158.00-132.00   0.50   48.00    --  -91.75-125.00 -30.00   52
 18  ω     70.00 108.00   0.50   48.00    --  107.80-113.00-167.00   76
 19  ω    103.00 158.00   0.50   48.00    --  107.80 113.00 -75.00  110
 20  ω     36.00 112.00   0.50   48.00    --  107.80 -77.00-180.00  152
 21  ω     87.00 112.00   0.50   48.00    --  107.80-125.00 -30.00   50
 22  ω     44.00  79.00   0.50   48.00    --  107.80-125.00 -30.00   70
 23  ω     35.00  82.00   0.50   48.00    --  107.80 -61.00-150.00   94
 24  ω    116.00 164.00   0.50   48.00    --  107.80   0.00 120.00   96
 25  ω     97.00 178.00   0.50   48.00    --  107.80 125.00  60.00  162
 26  ω    119.00 175.00   0.50   48.00    --  107.80   0.00-150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295506000
_diffrn_orient_matrix_UB_12      -0.0368765000
_diffrn_orient_matrix_UB_13      -0.0816780000
_diffrn_orient_matrix_UB_21      0.0083450000
_diffrn_orient_matrix_UB_22      -0.0610740000
_diffrn_orient_matrix_UB_23      0.0533103000
_diffrn_orient_matrix_UB_31      -0.1213366000
_diffrn_orient_matrix_UB_32      -0.0131568000
_diffrn_orient_matrix_UB_33      -0.0199541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5573
_reflns_number_total             8003
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+1.8473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.31485(4) 0.29822(3) 0.39852(3) 0.03093(15) Uani 1 1 d . . . . .
K1 K 0.63304(5) 0.26524(3) 0.38517(5) 0.03631(18) Uani 1 1 d . . . . .
F1 F 0.42977(16) 0.47576(11) 0.05621(13) 0.0536(6) Uani 1 1 d . . . . .
O1 O 0.49074(17) 0.18456(11) 0.44245(15) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.78675(18) 0.39007(13) 0.47130(16) 0.0454(6) Uani 1 1 d . . . . .
O3 O 0.76128(18) 0.26812(12) 0.54307(15) 0.0431(6) Uani 1 1 d . . . . .
O4 O 0.77906(17) 0.15744(11) 0.43955(14) 0.0378(5) Uani 1 1 d . . . . .
O5 O 0.69283(18) 0.16304(11) 0.26824(14) 0.0377(5) Uani 1 1 d . . . . .
O6 O 0.65258(17) 0.27990(12) 0.18899(15) 0.0399(5) Uani 1 1 d . . . . .
O7 O 0.74549(17) 0.37110(11) 0.29744(15) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.07353(19) 0.32118(13) 0.35877(16) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.12906(19) 0.23027(13) 0.40197(16) 0.0328(6) Uani 1 1 d . . . . .
N3 N 0.30883(19) 0.20693(13) 0.42873(17) 0.0325(6) Uani 1 1 d . . . . .
N4 N 0.44090(19) 0.34455(13) 0.43319(16) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.1665(2) 0.28771(15) 0.37592(19) 0.0315(6) Uani 1 1 d . . . . .
C2 C -0.0182(2) 0.28530(17) 0.3760(2) 0.0355(7) Uani 1 1 d . . . . .
H2 H -0.091602 0.298920 0.369846 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0152(2) 0.22867(17) 0.4024(2) 0.0352(7) Uani 1 1 d . . . . .
H3 H -0.028996 0.194187 0.418271 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0688(2) 0.38546(15) 0.3317(2) 0.0319(7) Uani 1 1 d . . . . .
C5 C 0.0541(2) 0.39918(16) 0.2434(2) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.0469(2) 0.46188(17) 0.2189(2) 0.0381(7) Uani 1 1 d . . . . .
H6 H 0.036953 0.471683 0.159361 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0536(2) 0.51079(17) 0.2781(2) 0.0381(7) Uani 1 1 d . . . . .
C8 C 0.0680(2) 0.49513(17) 0.3657(2) 0.0362(7) Uani 1 1 d . . . . .
H8 H 0.072386 0.527934 0.407429 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0761(2) 0.43316(17) 0.3930(2) 0.0346(7) Uani 1 1 d . . . . .
C10 C 0.0484(3) 0.34715(17) 0.1782(2) 0.0382(7) Uani 1 1 d . . . . .
H10A H 0.117999 0.324753 0.178708 0.057 Uiso 1 1 calc R U . . .
H10B H 0.032936 0.364909 0.120737 0.057 Uiso 1 1 calc R U . . .
H10C H -0.009602 0.317724 0.192602 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0507(3) 0.57848(18) 0.2497(3) 0.0474(9) Uani 1 1 d . . . . .
H11A H 0.124469 0.592454 0.237605 0.071 Uiso 1 1 calc R U . . .
H11B H 0.021669 0.604593 0.295637 0.071 Uiso 1 1 calc R U . . .
H11C H 0.004084 0.582550 0.197390 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0935(3) 0.41706(18) 0.4873(2) 0.0397(8) Uani 1 1 d . . . . .
H12A H 0.031571 0.392547 0.506706 0.060 Uiso 1 1 calc R U . . .
H12B H 0.100166 0.455980 0.521084 0.060 Uiso 1 1 calc R U . . .
H12C H 0.160236 0.392199 0.495258 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2062(2) 0.18432(16) 0.4300(2) 0.0325(7) Uani 1 1 d . . . . .
C14 C 0.1769(3) 0.12547(16) 0.4558(2) 0.0352(7) Uani 1 1 d . . . . .
H14 H 0.102981 0.112574 0.455874 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2618(3) 0.08504(16) 0.4823(2) 0.0382(7) Uani 1 1 d . . . . .
H15 H 0.246038 0.043928 0.502658 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3672(3) 0.10475(16) 0.4789(2) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.424054 0.076828 0.496654 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3938(3) 0.16628(15) 0.4494(2) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.3650(2) 0.38303(16) 0.3897(2) 0.0330(7) Uani 1 1 d . . . . .
C19 C 0.3845(2) 0.40606(15) 0.3012(2) 0.0315(6) Uani 1 1 d . . . . .
C20 C 0.4603(2) 0.37893(17) 0.2477(2) 0.0370(7) Uani 1 1 d . . . . .
H20 H 0.501696 0.343722 0.267687 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4762(2) 0.40256(18) 0.1658(2) 0.0405(8) Uani 1 1 d . . . . .
H21 H 0.527812 0.383856 0.129574 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4157(3) 0.45362(18) 0.1379(2) 0.0408(8) Uani 1 1 d . . . . .
C23 C 0.3395(3) 0.48149(16) 0.1873(2) 0.0382(7) Uani 1 1 d . . . . .
H23 H 0.297779 0.516231 0.166044 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3248(2) 0.45750(16) 0.2693(2) 0.0349(7) Uani 1 1 d . . . . .
H24 H 0.272679 0.476575 0.304677 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4602(2) 0.35750(16) 0.5215(2) 0.0326(7) Uani 1 1 d . . . . .
C26 C 0.4895(2) 0.30859(16) 0.5789(2) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.487979 0.266193 0.559188 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5208(3) 0.32167(17) 0.6643(2) 0.0386(7) Uani 1 1 d . . . . .
H27 H 0.541964 0.288166 0.701949 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5214(3) 0.38287(17) 0.6950(2) 0.0403(8) Uani 1 1 d . . . . .
H28 H 0.543203 0.391497 0.753178 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4897(2) 0.43155(17) 0.6398(2) 0.0388(7) Uani 1 1 d . . . . .
H29 H 0.488490 0.473637 0.660664 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4599(2) 0.41896(16) 0.5542(2) 0.0352(7) Uani 1 1 d . . . . .
H30 H 0.438787 0.452781 0.517076 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7503(3) 0.37870(19) 0.5557(2) 0.0449(8) Uani 1 1 d . . . . .
H31A H 0.670293 0.373605 0.553962 0.054 Uiso 1 1 calc R U . . .
H31B H 0.769288 0.414861 0.593723 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8030(3) 0.32058(19) 0.5901(2) 0.0467(9) Uani 1 1 d . . . . .
H32A H 0.882663 0.323302 0.584226 0.056 Uiso 1 1 calc R U . . .
H32B H 0.788092 0.315714 0.652024 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8061(3) 0.21075(19) 0.5739(2) 0.0429(8) Uani 1 1 d . . . . .
H33A H 0.796345 0.207073 0.636781 0.051 Uiso 1 1 calc R U . . .
H33B H 0.884935 0.209497 0.563427 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7500(3) 0.15755(19) 0.5278(2) 0.0426(8) Uani 1 1 d . . . . .
H34A H 0.771490 0.117093 0.555300 0.051 Uiso 1 1 calc R U . . .
H34B H 0.670285 0.162267 0.531457 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7319(3) 0.10464(17) 0.3955(2) 0.0409(8) Uani 1 1 d . . . . .
H35A H 0.652804 0.103267 0.404844 0.049 Uiso 1 1 calc R U . . .
H35B H 0.764727 0.065201 0.418496 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7513(3) 0.11007(18) 0.3014(2) 0.0443(8) Uani 1 1 d . . . . .
H36A H 0.829959 0.115465 0.292242 0.053 Uiso 1 1 calc R U . . .
H36B H 0.726466 0.071315 0.271096 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7019(3) 0.16830(18) 0.1775(2) 0.0425(8) Uani 1 1 d . . . . .
H37A H 0.678152 0.128613 0.149036 0.051 Uiso 1 1 calc R U . . .
H37B H 0.778496 0.176262 0.163437 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6315(3) 0.22194(18) 0.1460(2) 0.0453(8) Uani 1 1 d . . . . .
H38A H 0.642000 0.227921 0.083482 0.054 Uiso 1 1 calc R U . . .
H38B H 0.554381 0.210438 0.153157 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7586(2) 0.30401(17) 0.1757(2) 0.0399(8) Uani 1 1 d . . . . .
H39A H 0.774216 0.302691 0.113526 0.048 Uiso 1 1 calc R U . . .
H39B H 0.813655 0.278118 0.207518 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7631(3) 0.37025(17) 0.2075(2) 0.0387(8) Uani 1 1 d . . . . .
H40A H 0.834928 0.388800 0.196166 0.046 Uiso 1 1 calc R U . . .
H40B H 0.706601 0.395731 0.176600 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7554(3) 0.43287(17) 0.3320(2) 0.0433(8) Uani 1 1 d . . . . .
H41A H 0.710284 0.462519 0.296797 0.052 Uiso 1 1 calc R U . . .
H41B H 0.832034 0.446930 0.330792 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7187(3) 0.43254(18) 0.4231(2) 0.0447(8) Uani 1 1 d . . . . .
H42A H 0.724442 0.475400 0.448062 0.054 Uiso 1 1 calc R U . . .
H42B H 0.641969 0.418764 0.424576 0.054 Uiso 1 1 calc R U . . .
H18 H 0.324(3) 0.4135(15) 0.424(2) 0.025(8) Uiso 1 1 d . . . . .


_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 N3 1.995(3) . ?
Ni1 N4 1.898(2) . ?
Ni1 C1 1.860(3) . ?
Ni1 C18 1.909(3) . ?
K1 O1 2.627(2) . ?
K1 O2 3.492(3) . ?
K1 O3 2.864(2) . ?
K1 O4 3.011(2) . ?
K1 O5 2.938(2) . ?
K1 O6 3.075(2) . ?
K1 O7 2.992(2) . ?
K1 N4 3.019(3) . ?
F1 C22 1.367(4) . ?
O1 C17 1.264(4) . ?
O2 C31 1.420(4) . ?
O2 C42 1.423(4) . ?
O3 C32 1.416(4) . ?
O3 C33 1.413(4) . ?
O4 C34 1.427(4) . ?
O4 C35 1.424(4) . ?
O5 C36 1.421(4) . ?
O5 C37 1.419(4) . ?
O6 C38 1.419(4) . ?
O6 C39 1.424(4) . ?
O7 C40 1.419(4) . ?
O7 C41 1.420(4) . ?
N1 C1 1.365(4) . ?
N1 C2 1.396(4) . ?
N1 C4 1.428(4) . ?
N2 C1 1.370(4) . ?
N2 C3 1.402(4) . ?
N2 C13 1.418(4) . ?
N3 C13 1.353(4) . ?
N3 C17 1.384(4) . ?
N4 C18 1.396(4) . ?
N4 C25 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.330(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 C9 1.390(5) . ?
C5 C6 1.386(5) . ?
C5 C10 1.497(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C8 1.404(5) . ?
C7 C11 1.502(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 C12 1.508(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.364(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(5) . ?
C18 C19 1.485(4) . ?
C18 H18 0.99(3) . ?
C19 C20 1.396(5) . ?
C19 C24 1.396(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 C23 1.368(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 C30 1.399(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.483(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.492(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.492(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.502(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.490(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.498(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 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
N4 Ni1 N3 118.27(10) . . ?
N4 Ni1 C18 43.01(12) . . ?
C1 Ni1 N3 83.29(12) . . ?
C1 Ni1 N4 154.44(13) . . ?
C1 Ni1 C18 114.66(13) . . ?
C18 Ni1 N3 161.28(11) . . ?
O1 K1 O2 136.36(7) . . ?
O1 K1 O3 94.50(7) . . ?
O1 K1 O4 78.98(6) . . ?
O1 K1 O5 85.00(7) . . ?
O1 K1 O6 118.53(7) . . ?
O1 K1 O7 165.54(7) . . ?
O1 K1 N4 75.03(7) . . ?
O3 K1 O2 51.91(7) . . ?
O3 K1 O4 58.15(7) . . ?
O3 K1 O5 113.60(7) . . ?
O3 K1 O6 141.47(7) . . ?
O3 K1 O7 97.05(7) . . ?
O3 K1 N4 100.93(7) . . ?
O4 K1 O2 99.20(6) . . ?
O4 K1 O6 106.63(6) . . ?
O4 K1 N4 145.07(7) . . ?
O5 K1 O2 130.65(6) . . ?
O5 K1 O4 56.72(6) . . ?
O5 K1 O6 55.53(6) . . ?
O5 K1 O7 98.24(7) . . ?
O5 K1 N4 141.29(7) . . ?
O6 K1 O2 103.91(6) . . ?
O7 K1 O2 49.53(6) . . ?
O7 K1 O4 114.61(6) . . ?
O7 K1 O6 54.56(6) . . ?
O7 K1 N4 94.20(7) . . ?
N4 K1 O2 84.33(6) . . ?
N4 K1 O6 106.14(7) . . ?
C17 O1 K1 150.8(2) . . ?
C31 O2 K1 92.20(18) . . ?
C31 O2 C42 113.1(3) . . ?
C42 O2 K1 88.83(18) . . ?
C32 O3 K1 129.4(2) . . ?
C33 O3 K1 117.82(19) . . ?
C33 O3 C32 112.0(3) . . ?
C34 O4 K1 95.69(18) . . ?
C35 O4 K1 103.59(17) . . ?
C35 O4 C34 110.4(3) . . ?
C36 O5 K1 119.74(19) . . ?
C37 O5 K1 125.7(2) . . ?
C37 O5 C36 111.3(3) . . ?
C38 O6 K1 111.0(2) . . ?
C38 O6 C39 113.4(3) . . ?
C39 O6 K1 106.56(18) . . ?
C40 O7 K1 121.80(19) . . ?
C40 O7 C41 111.6(3) . . ?
C41 O7 K1 123.8(2) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 123.6(2) . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 C13 118.3(2) . . ?
C3 N2 C13 129.8(3) . . ?
C13 N3 Ni1 113.0(2) . . ?
C13 N3 C17 118.3(3) . . ?
C17 N3 Ni1 128.7(2) . . ?
Ni1 N4 K1 106.33(11) . . ?
C18 N4 Ni1 68.93(16) . . ?
C18 N4 K1 136.36(19) . . ?
C18 N4 C25 116.2(3) . . ?
C25 N4 Ni1 118.9(2) . . ?
C25 N4 K1 104.06(17) . . ?
N1 C1 Ni1 141.7(2) . . ?
N1 C1 N2 103.4(2) . . ?
N2 C1 Ni1 113.0(2) . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N1 119.1(3) . . ?
C9 C4 N1 119.6(3) . . ?
C9 C4 C5 121.3(3) . . ?
C4 C5 C10 120.4(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C10 121.5(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C11 121.5(3) . . ?
C8 C7 C11 120.7(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 120.1(3) . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 C12 121.2(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N2 111.5(3) . . ?
N3 C13 C14 125.9(3) . . ?
C14 C13 N2 122.6(3) . . ?
C13 C14 H14 121.8 . . ?
C13 C14 C15 116.4(3) . . ?
C15 C14 H14 121.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
O1 C17 N3 119.8(3) . . ?
O1 C17 C16 122.5(3) . . ?
N3 C17 C16 117.7(3) . . ?
Ni1 C18 H18 113.7(18) . . ?
N4 C18 Ni1 68.06(17) . . ?
N4 C18 C19 120.7(3) . . ?
N4 C18 H18 118.1(18) . . ?
C19 C18 Ni1 116.1(2) . . ?
C19 C18 H18 112.7(18) . . ?
C20 C19 C18 123.2(3) . . ?
C20 C19 C24 117.8(3) . . ?
C24 C19 C18 118.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
F1 C22 C21 118.4(3) . . ?
F1 C22 C23 118.8(3) . . ?
C23 C22 C21 122.7(3) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(3) . . ?
C24 C23 H23 121.0 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C26 C25 N4 120.1(3) . . ?
C30 C25 N4 122.1(3) . . ?
C30 C25 C26 117.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
O2 C31 H31A 109.9 . . ?
O2 C31 H31B 109.9 . . ?
O2 C31 C32 108.8(3) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O3 C32 C31 108.9(3) . . ?
O3 C32 H32A 109.9 . . ?
O3 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O3 C33 H33A 109.9 . . ?
O3 C33 H33B 109.9 . . ?
O3 C33 C34 108.8(3) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O4 C34 C33 109.4(3) . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
O4 C35 H35A 109.8 . . ?
O4 C35 H35B 109.8 . . ?
O4 C35 C36 109.3(3) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O5 C36 C35 108.5(3) . . ?
O5 C36 H36A 110.0 . . ?
O5 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O5 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
O5 C37 C38 108.5(3) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O6 C38 C37 114.2(3) . . ?
O6 C38 H38A 108.7 . . ?
O6 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O6 C39 H39A 110.0 . . ?
O6 C39 H39B 110.0 . . ?
O6 C39 C40 108.3(3) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
O7 C40 C39 109.4(3) . . ?
O7 C40 H40A 109.8 . . ?
O7 C40 H40B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
O7 C41 H41A 109.9 . . ?
O7 C41 H41B 109.9 . . ?
O7 C41 C42 109.1(3) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
O2 C42 C41 107.8(3) . . ?
O2 C42 H42A 110.1 . . ?
O2 C42 H42B 110.1 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?

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 N3 C13 N2 5.2(3) . . . . ?
Ni1 N3 C13 C14 -173.8(3) . . . . ?
Ni1 N3 C17 O1 -6.9(4) . . . . ?
Ni1 N3 C17 C16 172.5(2) . . . . ?
Ni1 N4 C18 C19 -108.2(3) . . . . ?
Ni1 N4 C25 C26 70.1(3) . . . . ?
Ni1 N4 C25 C30 -115.2(3) . . . . ?
Ni1 C18 C19 C20 -61.1(4) . . . . ?
Ni1 C18 C19 C24 119.1(3) . . . . ?
K1 O1 C17 N3 -14.4(6) . . . . ?
K1 O1 C17 C16 166.3(3) . . . . ?
K1 O2 C31 C32 72.6(2) . . . . ?
K1 O2 C42 C41 -79.6(2) . . . . ?
K1 O3 C32 C31 12.5(4) . . . . ?
K1 O3 C33 C34 -15.6(3) . . . . ?
K1 O4 C34 C33 -76.9(2) . . . . ?
K1 O4 C35 C36 71.3(3) . . . . ?
K1 O5 C36 C35 23.2(3) . . . . ?
K1 O5 C37 C38 -24.9(4) . . . . ?
K1 O6 C38 C37 -55.7(3) . . . . ?
K1 O6 C39 C40 -69.6(3) . . . . ?
K1 O7 C40 C39 -21.7(3) . . . . ?
K1 O7 C41 C42 9.6(3) . . . . ?
K1 N4 C18 Ni1 91.9(2) . . . . ?
K1 N4 C18 C19 -16.4(4) . . . . ?
K1 N4 C25 C26 -47.9(3) . . . . ?
K1 N4 C25 C30 126.8(3) . . . . ?
F1 C22 C23 C24 178.7(3) . . . . ?
O2 C31 C32 O3 -68.8(3) . . . . ?
O3 C33 C34 O4 68.9(3) . . . . ?
O4 C35 C36 O5 -66.2(3) . . . . ?
O5 C37 C38 O6 54.0(4) . . . . ?
O6 C39 C40 O7 62.4(3) . . . . ?
O7 C41 C42 O2 60.3(3) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
N1 C4 C5 C6 178.3(3) . . . . ?
N1 C4 C5 C10 -2.7(4) . . . . ?
N1 C4 C9 C8 -178.1(3) . . . . ?
N1 C4 C9 C12 2.6(4) . . . . ?
N2 C13 C14 C15 -179.7(3) . . . . ?
N3 Ni1 N4 K1 46.62(14) . . . . ?
N3 Ni1 N4 C18 -179.32(18) . . . . ?
N3 Ni1 N4 C25 -70.2(3) . . . . ?
N3 Ni1 C1 N1 169.2(4) . . . . ?
N3 Ni1 C1 N2 8.8(2) . . . . ?
N3 C13 C14 C15 -0.8(5) . . . . ?
N4 Ni1 C1 N1 19.9(6) . . . . ?
N4 Ni1 C1 N2 -140.5(3) . . . . ?
N4 C18 C19 C20 17.8(5) . . . . ?
N4 C18 C19 C24 -162.0(3) . . . . ?
N4 C25 C26 C27 172.7(3) . . . . ?
N4 C25 C30 C29 -173.4(3) . . . . ?
C1 Ni1 N4 K1 -168.6(2) . . . . ?
C1 Ni1 N4 C18 -34.5(3) . . . . ?
C1 Ni1 N4 C25 74.6(4) . . . . ?
C1 N1 C2 C3 -1.2(4) . . . . ?
C1 N1 C4 C5 97.5(3) . . . . ?
C1 N1 C4 C9 -84.1(4) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C1 N2 C13 N3 2.0(4) . . . . ?
C1 N2 C13 C14 -178.9(3) . . . . ?
C2 N1 C1 Ni1 -160.2(3) . . . . ?
C2 N1 C1 N2 1.3(3) . . . . ?
C2 N1 C4 C5 -86.3(4) . . . . ?
C2 N1 C4 C9 92.0(4) . . . . ?
C3 N2 C1 Ni1 166.6(2) . . . . ?
C3 N2 C1 N1 -1.1(3) . . . . ?
C3 N2 C13 N3 -172.3(3) . . . . ?
C3 N2 C13 C14 6.7(5) . . . . ?
C4 N1 C1 Ni1 16.4(5) . . . . ?
C4 N1 C1 N2 177.9(3) . . . . ?
C4 N1 C2 C3 -177.9(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
C5 C4 C9 C12 -179.1(3) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C11 177.1(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C12 178.9(3) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
C9 C4 C5 C10 179.0(3) . . . . ?
C10 C5 C6 C7 -179.0(3) . . . . ?
C11 C7 C8 C9 -176.9(3) . . . . ?
C13 N2 C1 Ni1 -8.7(3) . . . . ?
C13 N2 C1 N1 -176.4(3) . . . . ?
C13 N2 C3 C2 175.0(3) . . . . ?
C13 N3 C17 O1 174.6(3) . . . . ?
C13 N3 C17 C16 -6.0(4) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 O1 -177.1(3) . . . . ?
C15 C16 C17 N3 3.6(5) . . . . ?
C17 N3 C13 N2 -176.1(3) . . . . ?
C17 N3 C13 C14 4.9(5) . . . . ?
C18 Ni1 N4 K1 -134.1(2) . . . . ?
C18 Ni1 N4 C25 109.1(3) . . . . ?
C18 Ni1 C1 N1 -5.3(4) . . . . ?
C18 Ni1 C1 N2 -165.7(2) . . . . ?
C18 N4 C25 C26 149.4(3) . . . . ?
C18 N4 C25 C30 -35.9(4) . . . . ?
C18 C19 C20 C21 -179.4(3) . . . . ?
C18 C19 C24 C23 179.7(3) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C20 C21 C22 F1 -178.4(3) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C24 C19 C20 C21 0.4(5) . . . . ?
C25 N4 C18 Ni1 -112.8(2) . . . . ?
C25 N4 C18 C19 139.0(3) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C25 C30 C29 1.4(4) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C25 0.4(5) . . . . ?
C30 C25 C26 C27 -2.3(4) . . . . ?
C31 O2 C42 C41 -171.4(3) . . . . ?
C32 O3 C33 C34 174.0(3) . . . . ?
C33 O3 C32 C31 -178.5(3) . . . . ?
C34 O4 C35 C36 172.7(3) . . . . ?
C35 O4 C34 C33 176.3(3) . . . . ?
C36 O5 C37 C38 175.6(3) . . . . ?
C37 O5 C36 C35 -176.0(3) . . . . ?
C38 O6 C39 C40 168.1(3) . . . . ?
C39 O6 C38 C37 64.2(4) . . . . ?
C40 O7 C41 C42 171.0(2) . . . . ?
C41 O7 C40 C39 176.5(2) . . . . ?
C42 O2 C31 C32 162.3(3) . . . . ?

_olex2_submission_original_sample_id kenma11
_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 3.096
_oxdiff_exptl_absorpt_empirical_full_min 0.503
####################################################################### 
# 
# 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_kenxw05
_database_code_depnum_ccdc_archive 'CCDC 2267002'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;

_vrf_PLAT302_kenxw05             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2  ) .. 100% 
RESPONSE: The benzene solvent molecule is modeled as disordered
over a crystallographic two-fold axis (0.50:0.50).
;

_vrf_PLAT860_kenxw05             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 30 
RESPONSE: Analogous bond lengths and angles around the
disordered benezene ring were restrained to be similar.
;

_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 B2 N4 Ni O5, 0.5(C6 D6)'
_chemical_formula_sum            'C39 H52 B2 D3 N4 Ni O5'
_chemical_formula_weight         743.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.69320(10)
_cell_length_b                   15.81900(10)
_cell_length_c                   21.87530(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.5400(10)
_cell_angle_gamma                90
_cell_volume                     7936.33(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45389
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.5730
_cell_measurement_theta_min      3.4030
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.698
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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   -120.00 -35.00   0.50    0.41    --  -47.28 -41.00-155.00  170
  2  ω    -42.00  25.00   0.50    0.41    --  -47.28  41.00  -2.00  134
  3  ω     35.00 120.00   0.50    0.41    --   47.28  41.00  -2.00  170
  4  ω    -25.00  46.00   0.50    0.41    --   47.28 -41.00-155.00  142
  5  ω   -164.00 -79.00   0.50    1.63    --  -91.75 -41.00-155.00  170
  6  ω    101.00 178.00   0.50    1.63    --  113.25  41.00  -2.00  154
  7  ω    -14.00  28.00   0.50    0.41    --  -47.28  19.00 150.00   84
  8  ω     34.00  93.00   0.50    0.41    --   47.28-125.00-180.00  118
  9  ω    -47.00 -20.00   0.50    1.63    --  -91.75  45.00-180.00   54
 10  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00 -90.00   68
 11  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00  60.00   68
 12  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00-120.00   68
 13  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00 -60.00   68
 14  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00 -30.00   68
 15  ω     42.00 106.00   0.50    1.63    --  113.25 -94.00-120.00  128
 16  ω    101.00 178.00   0.50    1.63    --  113.25  45.00-120.00  154
 17  ω     44.00 111.00   0.50    1.63    --  113.25-125.00-180.00  134
 18  ω    100.00 178.00   0.50    1.63    --  113.25  15.00 120.00  156
 19  ω    100.00 178.00   0.50    1.63    --  113.25  15.00  60.00  156
 20  ω     42.00 136.00   0.50    1.63    --  113.25 -77.00-120.00  188
 21  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00 150.00   68
 22  ω     42.00 106.00   0.50    1.63    --  113.25 -94.00 120.00  128
 23  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00   0.00   68
 24  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00  30.00   68
 25  ω     42.00  76.00   0.50    1.63    --  113.25 -61.00  90.00   68
 26  ω     42.00 106.00   0.50    1.63    --  113.25 -94.00   0.00  128
 27  ω     42.00 136.00   0.50    1.63    --  113.25 -77.00 150.00  188
 28  ω     34.00  93.00   0.50    0.41    --   47.28-125.00  30.00  118
 29  ω     32.00 120.00   0.50    0.41    --   47.28  57.00 150.00  176
 30  ω     25.00 120.00   0.50    0.41    --   47.28  77.00-180.00  190
 31  ω     32.00 120.00   0.50    0.41    --   47.28  57.00 -90.00  176
 32  ω     25.00 120.00   0.50    0.41    --   47.28  77.00  60.00  190
 33  ω     25.00 120.00   0.50    0.41    --   47.28  77.00 -60.00  190
 34  ω     35.00 120.00   0.50    0.41    --   47.28  38.00  90.00  170
 35  ω     25.00 120.00   0.50    0.41    --   47.28  77.00   0.00  190
 36  ω   -163.00-138.00   0.50    1.63    --  -91.75 -77.00 -90.00   50
 37  ω   -163.00 -69.00   0.50    1.63    --  -91.75 -77.00 120.00  188
 38  ω    101.00 178.00   0.50    1.63    --  113.25  30.00 -30.00  154
 39  ω    100.00 178.00   0.50    1.63    --  113.25  15.00-180.00  156
 40  ω    101.00 178.00   0.50    1.63    --  113.25  30.00 -60.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0659540000
_diffrn_orient_matrix_UB_12      0.0094934000
_diffrn_orient_matrix_UB_13      -0.0064592000
_diffrn_orient_matrix_UB_21      -0.0127598000
_diffrn_orient_matrix_UB_22      -0.0492436000
_diffrn_orient_matrix_UB_23      -0.0627151000
_diffrn_orient_matrix_UB_31      0.0000166000
_diffrn_orient_matrix_UB_32      -0.0834848000
_diffrn_orient_matrix_UB_33      0.0362944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7959
_reflns_number_total             8562
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+8.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          
;
The benzene solvent molecule is modeled as disordered over
a crystallographic two-fold axis (0.50:0.50). Analogous
bond lengths and angles around the disordered benezene
ring were restrained to be similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{C38, C39, C40, C41, C42, C37} sigma for 1-2: 0.02, 1-3: 0.04
{C42, C41, C40, C39, C38, C37} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37, C38, C39, C40, C41, C42}
3. Others
 Fixed Sof: C37(0.5) D37(0.5) C38(0.5) D38(0.5) C39(0.5) D39(0.5) C40(0.5)
 D40(0.5) C41(0.5) D41(0.5) C42(0.5) D42(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C37(D37),
 C38(D38), C39(D39), C40(D40), C41(D41), C42(D42)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.78225(2) 0.60116(2) 0.64730(2) 0.01575(6) Uani 1 1 d . . . . .
O1 O 0.68670(4) 0.50161(5) 0.69003(4) 0.01902(17) Uani 1 1 d . . . . .
O2 O 0.67580(4) 0.50086(5) 0.57438(4) 0.02045(18) Uani 1 1 d . . . . .
O3 O 0.69365(4) 0.37732(5) 0.63332(4) 0.01967(17) Uani 1 1 d . . . . .
O4 O 0.87331(4) 0.47519(6) 0.72254(4) 0.02115(18) Uani 1 1 d . . . . .
O5 O 0.79340(4) 0.42858(6) 0.75379(4) 0.01979(18) Uani 1 1 d . . . . .
N1 N 0.84304(4) 0.77365(6) 0.64798(5) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.79217(4) 0.74588(6) 0.71357(5) 0.0183(2) Uani 1 1 d . . . . .
N3 N 0.73885(4) 0.62575(6) 0.70747(5) 0.0176(2) Uani 1 1 d . . . . .
N4 N 0.77521(4) 0.48220(6) 0.64440(4) 0.01577(19) Uani 1 1 d . . . . .
C1 C 0.80770(5) 0.71342(7) 0.66127(5) 0.0174(2) Uani 1 1 d . . . . .
C2 C 0.84954(6) 0.84148(8) 0.69023(6) 0.0222(2) Uani 1 1 d . . . . .
H2 H 0.872266 0.890845 0.689783 0.027 Uiso 1 1 calc R U . . .
C3 C 0.81769(6) 0.82389(8) 0.73161(6) 0.0221(2) Uani 1 1 d . . . . .
H3 H 0.813528 0.857841 0.766035 0.027 Uiso 1 1 calc R U . . .
C4 C 0.86937(5) 0.77178(7) 0.59532(6) 0.0177(2) Uani 1 1 d . . . . .
C5 C 0.83908(5) 0.80833(8) 0.53868(6) 0.0210(2) Uani 1 1 d . . . . .
C6 C 0.86630(6) 0.80985(8) 0.48896(6) 0.0238(3) Uani 1 1 d . . . . .
H6 H 0.846314 0.833812 0.449657 0.029 Uiso 1 1 calc R U . . .
C7 C 0.92198(6) 0.77709(8) 0.49571(6) 0.0219(2) Uani 1 1 d . . . . .
C8 C 0.95021(5) 0.74007(8) 0.55307(6) 0.0222(2) Uani 1 1 d . . . . .
H8 H 0.987958 0.716609 0.557671 0.027 Uiso 1 1 calc R U . . .
C9 C 0.92474(5) 0.73651(8) 0.60369(6) 0.0208(2) Uani 1 1 d . . . . .
C10 C 0.77948(6) 0.84627(9) 0.53142(7) 0.0293(3) Uani 1 1 d . . . . .
H10A H 0.755228 0.807275 0.548598 0.044 Uiso 1 1 calc R U . . .
H10B H 0.761355 0.856219 0.486562 0.044 Uiso 1 1 calc R U . . .
H10C H 0.783066 0.900007 0.554362 0.044 Uiso 1 1 calc R U . . .
C11 C 0.95164(6) 0.78269(9) 0.44233(7) 0.0288(3) Uani 1 1 d . . . . .
H11A H 0.924006 0.804258 0.404418 0.043 Uiso 1 1 calc R U . . .
H11B H 0.965091 0.726407 0.433678 0.043 Uiso 1 1 calc R U . . .
H11C H 0.985091 0.821044 0.454242 0.043 Uiso 1 1 calc R U . . .
C12 C 0.95496(6) 0.69484(10) 0.66512(7) 0.0314(3) Uani 1 1 d . . . . .
H12A H 0.955937 0.733944 0.700118 0.047 Uiso 1 1 calc R U . . .
H12B H 0.994905 0.679936 0.664266 0.047 Uiso 1 1 calc R U . . .
H12C H 0.933711 0.643544 0.670935 0.047 Uiso 1 1 calc R U . . .
C13 C 0.75260(5) 0.69899(8) 0.73924(6) 0.0187(2) Uani 1 1 d . . . . .
C14 C 0.73047(6) 0.72297(8) 0.78881(6) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.742088 0.773712 0.811739 0.028 Uiso 1 1 calc R U . . .
C15 C 0.68942(6) 0.66739(8) 0.80342(6) 0.0256(3) Uani 1 1 d . . . . .
H15 H 0.672515 0.681004 0.837234 0.031 Uiso 1 1 calc R U . . .
C16 C 0.67302(6) 0.59375(8) 0.77008(6) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.644359 0.557847 0.779864 0.028 Uiso 1 1 calc R U . . .
C17 C 0.69953(5) 0.57259(8) 0.72116(6) 0.0187(2) Uani 1 1 d . . . . .
C18 C 0.79897(5) 0.51367(7) 0.59390(5) 0.0174(2) Uani 1 1 d . . . . .
H18 H 0.7688(7) 0.5135(9) 0.5535(7) 0.020(4) Uiso 1 1 d . . . . .
C19 C 0.85751(5) 0.48550(8) 0.58633(5) 0.0177(2) Uani 1 1 d . . . . .
H19 H 0.888260 0.503517 0.624366 0.021 Uiso 1 1 calc R U . . .
C20 C 0.86858(5) 0.52938(8) 0.52786(6) 0.0202(2) Uani 1 1 d . . . . .
H20A H 0.837609 0.513416 0.490100 0.024 Uiso 1 1 calc R U . . .
H20B H 0.867168 0.591444 0.533111 0.024 Uiso 1 1 calc R U . . .
C21 C 0.92792(6) 0.50421(8) 0.51823(6) 0.0228(3) Uani 1 1 d . . . . .
H21A H 0.959029 0.525628 0.553978 0.027 Uiso 1 1 calc R U . . .
H21B H 0.933215 0.530638 0.479029 0.027 Uiso 1 1 calc R U . . .
C22 C 0.93356(6) 0.40837(9) 0.51372(6) 0.0258(3) Uani 1 1 d . . . . .
H22A H 0.973664 0.394165 0.511390 0.031 Uiso 1 1 calc R U . . .
H22B H 0.906288 0.388076 0.474437 0.031 Uiso 1 1 calc R U . . .
C23 C 0.92038(6) 0.36314(8) 0.57026(6) 0.0241(3) Uani 1 1 d . . . . .
H23A H 0.920995 0.301250 0.563748 0.029 Uiso 1 1 calc R U . . .
H23B H 0.950904 0.377114 0.608926 0.029 Uiso 1 1 calc R U . . .
C24 C 0.86101(5) 0.38920(8) 0.57890(6) 0.0211(2) Uani 1 1 d . . . . .
H24A H 0.854164 0.361037 0.616815 0.025 Uiso 1 1 calc R U . . .
H24B H 0.830169 0.370596 0.541849 0.025 Uiso 1 1 calc R U . . .
C25 C 0.62993(6) 0.44245(9) 0.54693(6) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.65725(6) 0.35562(8) 0.57243(6) 0.0225(3) Uani 1 1 d . . . . .
C27 C 0.57619(6) 0.46440(10) 0.57077(8) 0.0324(3) Uani 1 1 d . . . . .
H27A H 0.585265 0.456743 0.616661 0.049 Uiso 1 1 calc R U . . .
H27B H 0.543826 0.427152 0.550561 0.049 Uiso 1 1 calc R U . . .
H27C H 0.565105 0.523341 0.560329 0.049 Uiso 1 1 calc R U . . .
C28 C 0.61545(7) 0.45208(11) 0.47553(7) 0.0361(3) Uani 1 1 d . . . . .
H28A H 0.597919 0.507721 0.463665 0.054 Uiso 1 1 calc R U . . .
H28B H 0.587870 0.407857 0.455852 0.054 Uiso 1 1 calc R U . . .
H28C H 0.651220 0.446870 0.461044 0.054 Uiso 1 1 calc R U . . .
C29 C 0.61381(6) 0.28918(9) 0.58186(7) 0.0312(3) Uani 1 1 d . . . . .
H29A H 0.634626 0.237007 0.597878 0.047 Uiso 1 1 calc R U . . .
H29B H 0.585784 0.277749 0.541448 0.047 Uiso 1 1 calc R U . . .
H29C H 0.593014 0.309969 0.612346 0.047 Uiso 1 1 calc R U . . .
C30 C 0.69581(6) 0.31865(9) 0.53261(7) 0.0298(3) Uani 1 1 d . . . . .
H30A H 0.722975 0.362054 0.525472 0.045 Uiso 1 1 calc R U . . .
H30B H 0.671340 0.299583 0.491924 0.045 Uiso 1 1 calc R U . . .
H30C H 0.717863 0.270611 0.554913 0.045 Uiso 1 1 calc R U . . .
C31 C 0.89545(5) 0.43778(8) 0.78487(6) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.84000(5) 0.43723(8) 0.81140(6) 0.0214(2) Uani 1 1 d . . . . .
C33 C 0.94496(6) 0.49242(10) 0.82155(7) 0.0324(3) Uani 1 1 d . . . . .
H33A H 0.977781 0.489347 0.801864 0.049 Uiso 1 1 calc R U . . .
H33B H 0.957441 0.472144 0.865199 0.049 Uiso 1 1 calc R U . . .
H33C H 0.931704 0.551131 0.821305 0.049 Uiso 1 1 calc R U . . .
C34 C 0.91725(6) 0.34981(9) 0.77455(7) 0.0289(3) Uani 1 1 d . . . . .
H34A H 0.884265 0.314521 0.752947 0.043 Uiso 1 1 calc R U . . .
H34B H 0.936153 0.324460 0.815439 0.043 Uiso 1 1 calc R U . . .
H34C H 0.945390 0.353772 0.748605 0.043 Uiso 1 1 calc R U . . .
C35 C 0.82991(7) 0.52093(10) 0.84139(6) 0.0315(3) Uani 1 1 d . . . . .
H35A H 0.832836 0.567433 0.812745 0.047 Uiso 1 1 calc R U . . .
H35B H 0.859402 0.528229 0.881389 0.047 Uiso 1 1 calc R U . . .
H35C H 0.790999 0.520975 0.849320 0.047 Uiso 1 1 calc R U . . .
C36 C 0.83634(6) 0.36429(10) 0.85523(6) 0.0282(3) Uani 1 1 d . . . . .
H36A H 0.799349 0.367278 0.867495 0.042 Uiso 1 1 calc R U . . .
H36B H 0.868838 0.367778 0.893046 0.042 Uiso 1 1 calc R U . . .
H36C H 0.838469 0.310672 0.833476 0.042 Uiso 1 1 calc R U . . .
B1 B 0.70748(6) 0.46586(8) 0.63338(6) 0.0179(3) Uani 1 1 d . . . . .
B2 B 0.81394(6) 0.46231(8) 0.70590(6) 0.0172(3) Uani 1 1 d . . . . .
C37 C 0.5047(6) 0.6237(7) 0.7305(4) 0.080(4) Uani 0.5 1 d D . P A -1
D37 D 0.505347 0.680125 0.715760 0.096 Uiso 0.5 1 calc R U P A -1
C38 C 0.4994(7) 0.5578(7) 0.6890(6) 0.060(2) Uani 0.5 1 d D . P A -1
D38 D 0.499323 0.568465 0.646265 0.072 Uiso 0.5 1 calc R U P A -1
C39 C 0.4943(4) 0.4765(6) 0.7087(7) 0.062(3) Uani 0.5 1 d D . P A -1
D39 D 0.488578 0.431022 0.679366 0.074 Uiso 0.5 1 calc R U P A -1
C40 C 0.4975(6) 0.4620(8) 0.7704(6) 0.087(6) Uani 0.5 1 d D . P A -1
D40 D 0.492916 0.406145 0.784373 0.104 Uiso 0.5 1 calc R U P A -1
C41 C 0.5073(6) 0.5263(8) 0.8123(5) 0.087(5) Uani 0.5 1 d D . P A -1
D41 D 0.513031 0.514220 0.855942 0.104 Uiso 0.5 1 calc R U P A -1
C42 C 0.5090(4) 0.6088(6) 0.7934(5) 0.092(4) Uani 0.5 1 d D . P A -1
D42 D 0.513107 0.653948 0.822806 0.111 Uiso 0.5 1 calc R U P A -1


_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 N3 1.9027(10) . ?
Ni1 N4 1.8889(10) . ?
Ni1 C1 1.8756(12) . ?
Ni1 C18 1.9155(12) . ?
O1 C17 1.3088(15) . ?
O1 B1 1.5506(16) . ?
O2 C25 1.4380(15) . ?
O2 B1 1.4316(15) . ?
O3 C26 1.4349(14) . ?
O3 B1 1.4384(15) . ?
O4 C31 1.4578(14) . ?
O4 B2 1.3768(16) . ?
O5 C32 1.4584(14) . ?
O5 B2 1.3693(16) . ?
N1 C1 1.3475(15) . ?
N1 C2 1.3991(15) . ?
N1 C4 1.4415(15) . ?
N2 C1 1.3854(15) . ?
N2 C3 1.3871(16) . ?
N2 C13 1.4174(15) . ?
N3 C13 1.3483(16) . ?
N3 C17 1.3435(16) . ?
N4 C18 1.4481(15) . ?
N4 B1 1.5830(16) . ?
N4 B2 1.4598(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3451(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3920(17) . ?
C4 C9 1.3948(17) . ?
C5 C6 1.3970(17) . ?
C5 C10 1.5057(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3904(18) . ?
C7 C8 1.3941(18) . ?
C7 C11 1.5089(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3890(18) . ?
C9 C12 1.5065(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3712(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.4062(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3775(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.4104(17) . ?
C18 H18 0.986(15) . ?
C18 C19 1.5051(16) . ?
C19 H19 1.0000 . ?
C19 C20 1.5348(16) . ?
C19 C24 1.5365(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5258(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5274(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5277(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5224(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5607(19) . ?
C25 C27 1.5319(19) . ?
C25 C28 1.5204(19) . ?
C26 C29 1.5210(18) . ?
C26 C30 1.5281(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.5639(17) . ?
C31 C33 1.5148(18) . ?
C31 C34 1.5208(19) . ?
C32 C35 1.5229(19) . ?
C32 C36 1.5166(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 D37 0.9500 . ?
C37 C38 1.367(11) . ?
C37 C42 1.375(9) . ?
C38 D38 0.9500 . ?
C38 C39 1.372(10) . ?
C39 D39 0.9500 . ?
C39 C40 1.353(9) . ?
C40 D40 0.9500 . ?
C40 C41 1.350(10) . ?
C41 D41 0.9500 . ?
C41 C42 1.371(11) . ?
C42 D42 0.9500 . ?

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
N3 Ni1 C18 143.12(5) . . ?
N4 Ni1 N3 99.70(4) . . ?
N4 Ni1 C18 44.74(4) . . ?
C1 Ni1 N3 84.33(5) . . ?
C1 Ni1 N4 166.13(5) . . ?
C1 Ni1 C18 132.55(5) . . ?
C17 O1 B1 130.52(10) . . ?
B1 O2 C25 107.35(9) . . ?
C26 O3 B1 108.51(9) . . ?
B2 O4 C31 106.93(9) . . ?
B2 O5 C32 106.69(9) . . ?
C1 N1 C2 111.78(10) . . ?
C1 N1 C4 125.09(10) . . ?
C2 N1 C4 123.07(10) . . ?
C1 N2 C3 112.18(10) . . ?
C1 N2 C13 118.19(10) . . ?
C3 N2 C13 129.59(10) . . ?
C13 N3 Ni1 115.45(8) . . ?
C17 N3 Ni1 123.48(8) . . ?
C17 N3 C13 120.94(10) . . ?
C18 N4 Ni1 68.60(6) . . ?
C18 N4 B1 120.89(9) . . ?
C18 N4 B2 120.15(10) . . ?
B1 N4 Ni1 104.21(7) . . ?
B2 N4 Ni1 98.85(7) . . ?
B2 N4 B1 118.93(10) . . ?
N1 C1 Ni1 145.70(9) . . ?
N1 C1 N2 102.96(10) . . ?
N2 C1 Ni1 110.14(8) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.37(11) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 127.1 . . ?
C2 C3 N2 105.71(11) . . ?
C2 C3 H3 127.1 . . ?
C5 C4 N1 118.23(11) . . ?
C5 C4 C9 122.73(11) . . ?
C9 C4 N1 118.99(11) . . ?
C4 C5 C6 117.69(11) . . ?
C4 C5 C10 121.31(11) . . ?
C6 C5 C10 120.99(11) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.47(12) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.70(12) . . ?
C6 C7 C11 120.65(12) . . ?
C8 C7 C11 120.65(12) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.90(12) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 120.86(12) . . ?
C8 C9 C4 117.50(11) . . ?
C8 C9 C12 121.63(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N2 110.10(10) . . ?
N3 C13 C14 123.68(11) . . ?
C14 C13 N2 126.22(11) . . ?
C13 C14 H14 122.2 . . ?
C13 C14 C15 115.50(12) . . ?
C15 C14 H14 122.2 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.84(12) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.84(12) . . ?
C17 C16 H16 120.6 . . ?
O1 C17 N3 120.30(11) . . ?
O1 C17 C16 120.58(11) . . ?
N3 C17 C16 119.11(11) . . ?
Ni1 C18 H18 109.5(9) . . ?
N4 C18 Ni1 66.66(6) . . ?
N4 C18 H18 110.4(9) . . ?
N4 C18 C19 121.84(10) . . ?
C19 C18 Ni1 128.20(9) . . ?
C19 C18 H18 112.4(9) . . ?
C18 C19 H19 108.9 . . ?
C18 C19 C20 108.23(10) . . ?
C18 C19 C24 112.39(10) . . ?
C20 C19 H19 108.9 . . ?
C20 C19 C24 109.59(10) . . ?
C24 C19 H19 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.68(10) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.51(10) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 111.93(11) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 110.91(11) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 C19 110.96(10) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O2 C25 C26 102.36(9) . . ?
O2 C25 C27 108.54(11) . . ?
O2 C25 C28 108.45(11) . . ?
C27 C25 C26 112.55(11) . . ?
C28 C25 C26 114.94(12) . . ?
C28 C25 C27 109.54(12) . . ?
O3 C26 C25 102.70(10) . . ?
O3 C26 C29 107.99(11) . . ?
O3 C26 C30 108.34(10) . . ?
C29 C26 C25 115.00(11) . . ?
C29 C26 C30 109.56(11) . . ?
C30 C26 C25 112.76(11) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 102.16(9) . . ?
O4 C31 C33 108.22(10) . . ?
O4 C31 C34 106.77(10) . . ?
C33 C31 C32 114.69(11) . . ?
C33 C31 C34 110.73(11) . . ?
C34 C31 C32 113.48(11) . . ?
O5 C32 C31 101.78(9) . . ?
O5 C32 C35 106.69(10) . . ?
O5 C32 C36 108.90(10) . . ?
C35 C32 C31 113.10(11) . . ?
C36 C32 C31 115.18(11) . . ?
C36 C32 C35 110.43(11) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 B1 N4 109.39(9) . . ?
O2 B1 O1 112.32(10) . . ?
O2 B1 O3 107.94(10) . . ?
O2 B1 N4 110.85(10) . . ?
O3 B1 O1 103.76(9) . . ?
O3 B1 N4 112.41(10) . . ?
O4 B2 N4 125.17(11) . . ?
O5 B2 O4 113.02(11) . . ?
O5 B2 N4 121.82(11) . . ?
C38 C37 D37 119.9 . . ?
C38 C37 C42 120.3(11) . . ?
C42 C37 D37 119.9 . . ?
C37 C38 D38 119.7 . . ?
C37 C38 C39 120.6(9) . . ?
C39 C38 D38 119.7 . . ?
C38 C39 D39 120.5 . . ?
C40 C39 C38 119.0(12) . . ?
C40 C39 D39 120.5 . . ?
C39 C40 D40 119.8 . . ?
C41 C40 C39 120.4(12) . . ?
C41 C40 D40 119.8 . . ?
C40 C41 D41 119.1 . . ?
C40 C41 C42 121.7(9) . . ?
C42 C41 D41 119.1 . . ?
C37 C42 D42 121.2 . . ?
C41 C42 C37 117.7(11) . . ?
C41 C42 D42 121.2 . . ?

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 N3 C13 N2 7.43(13) . . . . ?
Ni1 N3 C13 C14 -172.89(10) . . . . ?
Ni1 N3 C17 O1 -4.08(16) . . . . ?
Ni1 N3 C17 C16 174.98(9) . . . . ?
Ni1 N4 C18 C19 121.66(11) . . . . ?
Ni1 N4 B1 O1 -62.04(9) . . . . ?
Ni1 N4 B1 O2 62.35(10) . . . . ?
Ni1 N4 B1 O3 -176.75(8) . . . . ?
Ni1 N4 B2 O4 -66.60(13) . . . . ?
Ni1 N4 B2 O5 112.90(11) . . . . ?
Ni1 C18 C19 C20 -97.14(11) . . . . ?
Ni1 C18 C19 C24 141.70(10) . . . . ?
O2 C25 C26 O3 32.53(12) . . . . ?
O2 C25 C26 C29 149.55(11) . . . . ?
O2 C25 C26 C30 -83.85(12) . . . . ?
O4 C31 C32 O5 29.89(12) . . . . ?
O4 C31 C32 C35 -84.17(12) . . . . ?
O4 C31 C32 C36 147.52(11) . . . . ?
N1 C2 C3 N2 -0.28(14) . . . . ?
N1 C4 C5 C6 176.89(11) . . . . ?
N1 C4 C5 C10 -2.10(18) . . . . ?
N1 C4 C9 C8 -176.40(11) . . . . ?
N1 C4 C9 C12 4.68(18) . . . . ?
N2 C13 C14 C15 176.76(12) . . . . ?
N3 Ni1 N4 C18 168.65(7) . . . . ?
N3 Ni1 N4 B1 50.64(7) . . . . ?
N3 Ni1 N4 B2 -72.34(8) . . . . ?
N3 Ni1 C1 N1 175.82(17) . . . . ?
N3 Ni1 C1 N2 11.76(8) . . . . ?
N3 C13 C14 C15 -2.87(19) . . . . ?
N4 Ni1 C1 N1 68.1(3) . . . . ?
N4 Ni1 C1 N2 -95.9(2) . . . . ?
N4 C18 C19 C20 178.88(10) . . . . ?
N4 C18 C19 C24 57.72(14) . . . . ?
C1 Ni1 N4 C18 -85.5(2) . . . . ?
C1 Ni1 N4 B1 156.53(18) . . . . ?
C1 Ni1 N4 B2 33.6(2) . . . . ?
C1 N1 C2 C3 0.20(15) . . . . ?
C1 N1 C4 C5 90.35(15) . . . . ?
C1 N1 C4 C9 -92.00(15) . . . . ?
C1 N2 C3 C2 0.29(14) . . . . ?
C1 N2 C13 N3 2.76(15) . . . . ?
C1 N2 C13 C14 -176.91(12) . . . . ?
C2 N1 C1 Ni1 -164.68(13) . . . . ?
C2 N1 C1 N2 -0.02(13) . . . . ?
C2 N1 C4 C5 -86.74(15) . . . . ?
C2 N1 C4 C9 90.91(14) . . . . ?
C3 N2 C1 Ni1 170.70(8) . . . . ?
C3 N2 C1 N1 -0.17(13) . . . . ?
C3 N2 C13 N3 -179.76(12) . . . . ?
C3 N2 C13 C14 0.6(2) . . . . ?
C4 N1 C1 Ni1 17.9(2) . . . . ?
C4 N1 C1 N2 -177.39(10) . . . . ?
C4 N1 C2 C3 177.63(11) . . . . ?
C4 C5 C6 C7 -0.79(19) . . . . ?
C5 C4 C9 C8 1.14(18) . . . . ?
C5 C4 C9 C12 -177.78(12) . . . . ?
C5 C6 C7 C8 1.70(19) . . . . ?
C5 C6 C7 C11 -177.37(12) . . . . ?
C6 C7 C8 C9 -1.20(19) . . . . ?
C7 C8 C9 C4 -0.18(19) . . . . ?
C7 C8 C9 C12 178.74(13) . . . . ?
C9 C4 C5 C6 -0.67(19) . . . . ?
C9 C4 C5 C10 -179.66(12) . . . . ?
C10 C5 C6 C7 178.20(13) . . . . ?
C11 C7 C8 C9 177.87(12) . . . . ?
C13 N2 C1 Ni1 -11.40(13) . . . . ?
C13 N2 C1 N1 177.74(10) . . . . ?
C13 N2 C3 C2 -177.31(12) . . . . ?
C13 N3 C17 O1 -179.85(11) . . . . ?
C13 N3 C17 C16 -0.79(18) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 O1 177.42(12) . . . . ?
C15 C16 C17 N3 -1.65(19) . . . . ?
C17 O1 B1 O2 -81.11(15) . . . . ?
C17 O1 B1 O3 162.57(11) . . . . ?
C17 O1 B1 N4 42.42(16) . . . . ?
C17 N3 C13 N2 -176.48(10) . . . . ?
C17 N3 C13 C14 3.21(19) . . . . ?
C18 Ni1 N4 B1 -118.01(10) . . . . ?
C18 Ni1 N4 B2 119.01(10) . . . . ?
C18 Ni1 C1 N1 -4.1(2) . . . . ?
C18 Ni1 C1 N2 -168.19(8) . . . . ?
C18 N4 B1 O1 -135.36(10) . . . . ?
C18 N4 B1 O2 -10.97(15) . . . . ?
C18 N4 B1 O3 109.94(12) . . . . ?
C18 N4 B2 O4 3.73(18) . . . . ?
C18 N4 B2 O5 -176.77(11) . . . . ?
C18 C19 C20 C21 179.17(10) . . . . ?
C18 C19 C24 C23 179.05(10) . . . . ?
C19 C20 C21 C22 55.86(14) . . . . ?
C20 C19 C24 C23 58.67(13) . . . . ?
C20 C21 C22 C23 -53.84(15) . . . . ?
C21 C22 C23 C24 54.06(15) . . . . ?
C22 C23 C24 C19 -56.71(14) . . . . ?
C24 C19 C20 C21 -57.94(13) . . . . ?
C25 O2 B1 O1 -96.26(11) . . . . ?
C25 O2 B1 O3 17.51(13) . . . . ?
C25 O2 B1 N4 141.03(10) . . . . ?
C26 O3 B1 O1 124.09(10) . . . . ?
C26 O3 B1 O2 4.73(13) . . . . ?
C26 O3 B1 N4 -117.83(10) . . . . ?
C27 C25 C26 O3 -83.80(12) . . . . ?
C27 C25 C26 C29 33.23(15) . . . . ?
C27 C25 C26 C30 159.82(11) . . . . ?
C28 C25 C26 O3 149.87(11) . . . . ?
C28 C25 C26 C29 -93.11(14) . . . . ?
C28 C25 C26 C30 33.49(15) . . . . ?
C31 O4 B2 O5 6.96(14) . . . . ?
C31 O4 B2 N4 -173.50(11) . . . . ?
C32 O5 B2 O4 13.78(14) . . . . ?
C32 O5 B2 N4 -165.78(11) . . . . ?
C33 C31 C32 O5 146.71(11) . . . . ?
C33 C31 C32 C35 32.64(15) . . . . ?
C33 C31 C32 C36 -95.66(14) . . . . ?
C34 C31 C32 O5 -84.65(12) . . . . ?
C34 C31 C32 C35 161.28(11) . . . . ?
C34 C31 C32 C36 32.98(15) . . . . ?
B1 O1 C17 N3 -3.76(18) . . . . ?
B1 O1 C17 C16 177.19(11) . . . . ?
B1 O2 C25 C26 -30.55(12) . . . . ?
B1 O2 C25 C27 88.63(12) . . . . ?
B1 O2 C25 C28 -152.43(11) . . . . ?
B1 O3 C26 C25 -22.84(12) . . . . ?
B1 O3 C26 C29 -144.75(11) . . . . ?
B1 O3 C26 C30 96.67(12) . . . . ?
B1 N4 C18 Ni1 94.17(9) . . . . ?
B1 N4 C18 C19 -144.17(11) . . . . ?
B1 N4 B2 O4 -178.31(11) . . . . ?
B1 N4 B2 O5 1.19(17) . . . . ?
B2 O4 C31 C32 -22.86(12) . . . . ?
B2 O4 C31 C33 -144.25(11) . . . . ?
B2 O4 C31 C34 96.51(12) . . . . ?
B2 O5 C32 C31 -26.70(12) . . . . ?
B2 O5 C32 C35 92.04(12) . . . . ?
B2 O5 C32 C36 -148.76(11) . . . . ?
B2 N4 C18 Ni1 -87.91(10) . . . . ?
B2 N4 C18 C19 33.75(16) . . . . ?
B2 N4 B1 O1 46.70(13) . . . . ?
B2 N4 B1 O2 171.09(10) . . . . ?
B2 N4 B1 O3 -68.01(13) . . . . ?
C37 C38 C39 C40 -3.3(19) . . . . ?
C38 C37 C42 C41 -0.7(10) . . . . ?
C38 C39 C40 C41 -1.8(14) . . . . ?
C39 C40 C41 C42 5.9(18) . . . . ?
C40 C41 C42 C37 -4.6(15) . . . . ?
C42 C37 C38 C39 4.6(18) . . . . ?

_olex2_submission_original_sample_id kenxw05
_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_kenma09
_database_code_depnum_ccdc_archive 'CCDC 2267001'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 F K N4 Ni O7, C2 D3 N'
_chemical_formula_sum            'C38 H44 D3 F K N5 Ni O7'
_chemical_formula_weight         805.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.20850(11)
_cell_length_b                   30.7037(3)
_cell_length_c                   11.62735(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.8823(9)
_cell_angle_gamma                90
_cell_volume                     3953.48(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30803
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2650
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            62996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.220
_diffrn_reflns_theta_min         4.109
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -32.00   0.50    1.89    --  -47.16 -56.00 151.00  174
  2  ω    -62.00  25.00   0.50    1.89    --  -47.16  56.00 -66.00  174
  3  ω    -24.00  62.00   0.50    1.89    --   47.16 -56.00 151.00  172
  4  ω     33.00 120.00   0.50    1.89    --   47.16  56.00 -66.00  174
  5  ω    -14.00  28.00   0.50    1.89    --  -47.16  19.00  90.00   84
  6  ω    -86.00 -13.00   0.50    1.89    --  -47.16 125.00  60.00  146
  7  ω     25.00 120.00   0.50    1.89    --   47.16  77.00  90.00  190
  8  ω     25.00 120.00   0.50    1.89    --   47.16  77.00-150.00  190
  9  ω     25.00 120.00   0.50    1.89    --   47.16  77.00   0.00  190
 10  ω     32.00 120.00   0.50    1.89    --   47.16  57.00-180.00  176
 11  ω     34.00  93.00   0.50    1.89    --   47.16-125.00   0.00  118
 12  ω     25.00 120.00   0.50    1.89    --   47.16  77.00  30.00  190
 13  ω     25.00 120.00   0.50    1.89    --   47.16  77.00 -60.00  190
 14  ω    -63.00 -19.00   0.50    7.58    --  -91.75  56.00 -66.00   88
 15  ω   -163.00 -77.00   0.50    7.58    --  -91.75 -56.00 151.00  172
 16  ω    -47.00 -20.00   0.50    7.58    --  -91.75  45.00 150.00   54
 17  ω    -47.00 -20.00   0.50    7.58    --  -91.75  45.00 120.00   54
 18  ω    -47.00 -20.00   0.50    7.58    --  -91.75  45.00  90.00   54
 19  ω   -163.00-138.00   0.50    7.58    --  -91.75 -69.00-150.78   50
 20  ω     99.00 178.00   0.50    7.58    --  113.25  56.00 -66.00  158
 21  ω     42.00 106.00   0.50    7.58    --  113.25 -94.00 -90.00  128
 22  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00 150.00   68
 23  ω     97.00 178.00   0.50    7.58    --  113.25  61.00   0.00  162
 24  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00-180.00   68
 25  ω     95.00 178.00   0.50    7.58    --  113.25 125.00-180.00  166
 26  ω    100.00 178.00   0.50    7.58    --  113.25  15.00  60.00  156
 27  ω     42.00 106.00   0.50    7.58    --  113.25 -94.00 -30.00  128
 28  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00 120.00   68
 29  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00  60.00   68
 30  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00 -60.00   68
 31  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00-120.00   68
 32  ω    100.00 178.00   0.50    7.58    --  113.25  15.00-150.00  156
 33  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00   0.00   68
 34  ω     44.00 111.00   0.50    7.58    --  113.25-125.00   0.00  134
 35  ω    101.00 178.00   0.50    7.58    --  113.25  45.00 -30.00  154
 36  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00-150.00   68
 37  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00 -90.00   68
 38  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00  90.00   68
 39  ω     43.00 107.00   0.50    7.58    --  113.25-104.00-121.39  128
 40  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00  30.00   68
 41  ω     42.00  76.00   0.50    7.58    --  113.25 -61.00 -30.00   68
 42  ω    101.00 178.00   0.50    7.58    --  113.25  30.00 120.00  154
 43  ω    100.00 178.00   0.50    7.58    --  113.25  15.00 -90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0520032000
_diffrn_orient_matrix_UB_12      0.0250091000
_diffrn_orient_matrix_UB_13      0.0959077000
_diffrn_orient_matrix_UB_21      0.1225594000
_diffrn_orient_matrix_UB_22      0.0228148000
_diffrn_orient_matrix_UB_23      0.0357512000
_diffrn_orient_matrix_UB_31      -0.0402749000
_diffrn_orient_matrix_UB_32      0.0370354000
_diffrn_orient_matrix_UB_33      -0.0866893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7281
_reflns_number_total             8506
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.071
_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)+(0.0460P)²+1.9199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 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)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C38(D38A,D38B,
 D38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56326(2) 0.38992(2) 0.73552(2) 0.02182(8) Uani 1 1 d . . . . .
K1 K 0.63638(3) 0.39079(2) 0.39734(3) 0.02397(9) Uani 1 1 d . . . . .
F1 F -0.03459(10) 0.30075(4) 0.53370(12) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.78587(12) 0.40757(5) 0.58624(11) 0.0351(3) Uani 1 1 d . . . . .
O2 O 0.60140(11) 0.48258(4) 0.36273(11) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.83358(11) 0.45327(4) 0.32327(11) 0.0324(3) Uani 1 1 d . . . . .
O4 O 0.84770(11) 0.36219(4) 0.30498(12) 0.0351(3) Uani 1 1 d . . . . .
O5 O 0.64103(12) 0.30933(4) 0.25358(12) 0.0331(3) Uani 1 1 d . . . . .
O6 O 0.42427(10) 0.34044(4) 0.30598(11) 0.0269(2) Uani 1 1 d . . . . .
O7 O 0.39425(10) 0.43068(4) 0.29654(10) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.50049(12) 0.39772(4) 0.98108(12) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.67218(12) 0.42054(4) 0.94669(12) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.73000(12) 0.41569(4) 0.76686(12) 0.0230(3) Uani 1 1 d . . . . .
N4 N 0.51706(14) 0.36985(6) 0.57979(13) 0.0327(3) Uani 1 1 d . . . . .
C1 C 0.56612(14) 0.40188(5) 0.89241(15) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.56320(16) 0.41341(6) 1.08555(14) 0.0263(3) Uani 1 1 d . . . . .
H2 H 0.534875 0.413892 1.158451 0.032 Uiso 1 1 calc R U . . .
C3 C 0.67082(16) 0.42771(6) 1.06462(15) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.733340 0.440180 1.119150 0.033 Uiso 1 1 calc R U . . .
C4 C 0.37965(15) 0.38088(5) 0.96837(14) 0.0227(3) Uani 1 1 d . . . . .
C5 C 0.36034(15) 0.33624(5) 0.95006(14) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.24243(16) 0.32102(6) 0.94373(15) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.227231 0.290802 0.931538 0.034 Uiso 1 1 calc R U . . .
C7 C 0.14606(16) 0.34854(6) 0.95465(16) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.16955(16) 0.39263(6) 0.97164(16) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.104523 0.411782 0.978734 0.034 Uiso 1 1 calc R U . . .
C9 C 0.28610(15) 0.40971(5) 0.97863(14) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.46273(17) 0.30582(6) 0.93684(17) 0.0306(4) Uani 1 1 d . . . . .
H10A H 0.490382 0.311332 0.862224 0.046 Uiso 1 1 calc R U . . .
H10B H 0.434903 0.275616 0.939150 0.046 Uiso 1 1 calc R U . . .
H10C H 0.529540 0.310699 1.000528 0.046 Uiso 1 1 calc R U . . .
C11 C 0.01923(18) 0.33124(7) 0.9470(2) 0.0412(5) Uani 1 1 d . . . . .
H11A H -0.002124 0.314913 0.874344 0.062 Uiso 1 1 calc R U . . .
H11B H -0.037011 0.355596 0.948515 0.062 Uiso 1 1 calc R U . . .
H11C H 0.014354 0.311949 1.013310 0.062 Uiso 1 1 calc R U . . .
C12 C 0.30754(18) 0.45775(6) 0.99696(17) 0.0327(4) Uani 1 1 d . . . . .
H12A H 0.324670 0.463941 1.080572 0.049 Uiso 1 1 calc R U . . .
H12B H 0.235433 0.473871 0.962254 0.049 Uiso 1 1 calc R U . . .
H12C H 0.376488 0.466731 0.960013 0.049 Uiso 1 1 calc R U . . .
C13 C 0.76125(14) 0.43029(5) 0.87678(14) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.86470(15) 0.45285(6) 0.91915(16) 0.0279(4) Uani 1 1 d . . . . .
H14 H 0.882488 0.461684 0.998248 0.034 Uiso 1 1 calc R U . . .
C15 C 0.94234(15) 0.46202(6) 0.83862(17) 0.0296(4) Uani 1 1 d . . . . .
H15 H 1.013503 0.478607 0.862040 0.036 Uiso 1 1 calc R U . . .
C16 C 0.91638(15) 0.44729(6) 0.72673(17) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.970443 0.453522 0.673515 0.036 Uiso 1 1 calc R U . . .
C17 C 0.80909(15) 0.42258(6) 0.68800(15) 0.0254(3) Uani 1 1 d . . . . .
C18 C 0.43608(16) 0.36499(6) 0.64036(15) 0.0265(3) Uani 1 1 d . . . . .
C19 C 0.31236(16) 0.34715(6) 0.61696(15) 0.0269(3) Uani 1 1 d . . . . .
C20 C 0.28683(17) 0.31242(6) 0.53917(16) 0.0329(4) Uani 1 1 d . . . . .
H20 H 0.350116 0.299599 0.505038 0.039 Uiso 1 1 calc R U . . .
C21 C 0.17016(18) 0.29649(7) 0.51135(18) 0.0370(4) Uani 1 1 d . . . . .
H21 H 0.152713 0.272731 0.459137 0.044 Uiso 1 1 calc R U . . .
C22 C 0.08040(16) 0.31603(6) 0.56139(17) 0.0335(4) Uani 1 1 d . . . . .
C23 C 0.10107(17) 0.35013(6) 0.63862(17) 0.0331(4) Uani 1 1 d . . . . .
H23 H 0.036893 0.363020 0.671277 0.040 Uiso 1 1 calc R U . . .
C24 C 0.21944(16) 0.36518(6) 0.66744(16) 0.0295(4) Uani 1 1 d . . . . .
H24 H 0.236606 0.388097 0.722398 0.035 Uiso 1 1 calc R U . . .
C25 C 0.69812(18) 0.51067(6) 0.34654(17) 0.0328(4) Uani 1 1 d . . . . .
H25A H 0.690074 0.538797 0.386268 0.039 Uiso 1 1 calc R U . . .
H25B H 0.696478 0.516457 0.262542 0.039 Uiso 1 1 calc R U . . .
C26 C 0.81454(17) 0.48922(6) 0.39609(17) 0.0332(4) Uani 1 1 d . . . . .
H26A H 0.881952 0.510235 0.399228 0.040 Uiso 1 1 calc R U . . .
H26B H 0.810893 0.478925 0.476161 0.040 Uiso 1 1 calc R U . . .
C27 C 0.93960(16) 0.42933(7) 0.36783(18) 0.0368(4) Uani 1 1 d . . . . .
H27A H 0.936537 0.420094 0.448894 0.044 Uiso 1 1 calc R U . . .
H27B H 1.012167 0.447683 0.367453 0.044 Uiso 1 1 calc R U . . .
C28 C 0.94508(17) 0.39014(7) 0.29136(19) 0.0379(4) Uani 1 1 d . . . . .
H28A H 0.939148 0.399288 0.209031 0.045 Uiso 1 1 calc R U . . .
H28B H 1.022748 0.374711 0.313762 0.045 Uiso 1 1 calc R U . . .
C29 C 0.84446(19) 0.32454(7) 0.2330(2) 0.0444(5) Uani 1 1 d . . . . .
H29A H 0.926391 0.311913 0.238259 0.053 Uiso 1 1 calc R U . . .
H29B H 0.815825 0.332475 0.150851 0.053 Uiso 1 1 calc R U . . .
C30 C 0.76081(19) 0.29222(7) 0.2735(2) 0.0421(5) Uani 1 1 d . . . . .
H30A H 0.763924 0.264510 0.230526 0.051 Uiso 1 1 calc R U . . .
H30B H 0.785492 0.286312 0.357488 0.051 Uiso 1 1 calc R U . . .
C31 C 0.55798(17) 0.28121(6) 0.29740(17) 0.0332(4) Uani 1 1 d . . . . .
H31A H 0.575521 0.280223 0.383462 0.040 Uiso 1 1 calc R U . . .
H31B H 0.565173 0.251330 0.267234 0.040 Uiso 1 1 calc R U . . .
C32 C 0.43310(17) 0.29827(6) 0.25907(16) 0.0307(4) Uani 1 1 d . . . . .
H32A H 0.416002 0.299501 0.173021 0.037 Uiso 1 1 calc R U . . .
H32B H 0.373247 0.278677 0.286546 0.037 Uiso 1 1 calc R U . . .
C33 C 0.30949(15) 0.35952(6) 0.26795(16) 0.0294(4) Uani 1 1 d . . . . .
H33A H 0.244790 0.340077 0.286898 0.035 Uiso 1 1 calc R U . . .
H33B H 0.297701 0.363821 0.182565 0.035 Uiso 1 1 calc R U . . .
C34 C 0.30372(15) 0.40254(6) 0.32811(17) 0.0298(4) Uani 1 1 d . . . . .
H34A H 0.223028 0.415787 0.305134 0.036 Uiso 1 1 calc R U . . .
H34B H 0.316794 0.398219 0.413507 0.036 Uiso 1 1 calc R U . . .
C35 C 0.38963(17) 0.47247(6) 0.34846(18) 0.0333(4) Uani 1 1 d . . . . .
H35A H 0.400204 0.469526 0.434223 0.040 Uiso 1 1 calc R U . . .
H35B H 0.310026 0.486063 0.322028 0.040 Uiso 1 1 calc R U . . .
C36 C 0.48735(18) 0.50044(6) 0.31474(18) 0.0348(4) Uani 1 1 d . . . . .
H36A H 0.480123 0.501770 0.228870 0.042 Uiso 1 1 calc R U . . .
H36B H 0.479980 0.530404 0.344314 0.042 Uiso 1 1 calc R U . . .
N5 N 0.5867(2) 0.24474(8) 0.6885(3) 0.0827(9) Uani 1 1 d . . . . .
C37 C 0.6553(2) 0.27109(7) 0.6839(2) 0.0420(5) Uani 1 1 d . . . . .
C38 C 0.7455(2) 0.30416(8) 0.6805(3) 0.0620(8) Uani 1 1 d . . . . .
D38A D 0.711642 0.327887 0.629238 0.093 Uiso 1 1 calc R U . . .
D38B D 0.815154 0.291593 0.650854 0.093 Uiso 1 1 calc R U . . .
D38C D 0.771241 0.315544 0.759183 0.093 Uiso 1 1 calc R U . . .


_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 N3 2.0103(14) . ?
Ni1 N4 1.9071(15) . ?
Ni1 C1 1.8562(17) . ?
Ni1 C18 1.8317(17) . ?
K1 O1 2.6002(14) . ?
K1 O2 2.8652(12) . ?
K1 O3 3.1457(13) . ?
K1 O4 2.8845(13) . ?
K1 O5 3.0132(13) . ?
K1 O6 2.8966(12) . ?
K1 O7 3.0425(12) . ?
K1 N4 2.7530(15) . ?
F1 C22 1.363(2) . ?
O1 C17 1.259(2) . ?
O2 C25 1.421(2) . ?
O2 C36 1.423(2) . ?
O3 C26 1.427(2) . ?
O3 C27 1.425(2) . ?
O4 C28 1.416(2) . ?
O4 C29 1.424(2) . ?
O5 C30 1.427(2) . ?
O5 C31 1.421(2) . ?
O6 C32 1.414(2) . ?
O6 C33 1.421(2) . ?
O7 C34 1.423(2) . ?
O7 C35 1.422(2) . ?
N1 C1 1.362(2) . ?
N1 C2 1.392(2) . ?
N1 C4 1.436(2) . ?
N2 C1 1.381(2) . ?
N2 C3 1.391(2) . ?
N2 C13 1.413(2) . ?
N3 C13 1.349(2) . ?
N3 C17 1.386(2) . ?
N4 C18 1.241(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C4 C9 1.391(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.506(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 C8 1.387(3) . ?
C7 C11 1.507(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C9 C12 1.504(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.375(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.434(2) . ?
C18 C19 1.477(2) . ?
C19 C20 1.399(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.490(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.496(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C37 1.123(3) . ?
C37 C38 1.438(3) . ?
C38 D38A 0.9800 . ?
C38 D38B 0.9800 . ?
C38 D38C 0.9800 . ?

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
N4 Ni1 N3 114.07(6) . . ?
C1 Ni1 N3 82.50(6) . . ?
C1 Ni1 N4 163.32(7) . . ?
C18 Ni1 N3 152.75(7) . . ?
C18 Ni1 N4 38.70(7) . . ?
C18 Ni1 C1 124.75(7) . . ?
O1 K1 O2 88.86(4) . . ?
O1 K1 O3 73.86(4) . . ?
O1 K1 O4 85.17(4) . . ?
O1 K1 O5 124.68(4) . . ?
O1 K1 O6 143.22(4) . . ?
O1 K1 O7 131.74(4) . . ?
O1 K1 N4 73.84(4) . . ?
O2 K1 O3 56.52(3) . . ?
O2 K1 O4 110.46(4) . . ?
O2 K1 O5 138.79(4) . . ?
O2 K1 O6 112.75(4) . . ?
O2 K1 O7 57.00(3) . . ?
O4 K1 O3 55.36(4) . . ?
O4 K1 O5 56.99(4) . . ?
O4 K1 O6 112.06(4) . . ?
O4 K1 O7 135.56(4) . . ?
O5 K1 O3 106.33(4) . . ?
O5 K1 O7 102.20(3) . . ?
O6 K1 O3 142.82(4) . . ?
O6 K1 O5 55.74(3) . . ?
O6 K1 O7 56.00(3) . . ?
O7 K1 O3 105.77(3) . . ?
N4 K1 O2 105.41(4) . . ?
N4 K1 O3 143.03(4) . . ?
N4 K1 O4 137.76(5) . . ?
N4 K1 O5 106.60(4) . . ?
N4 K1 O6 71.88(4) . . ?
N4 K1 O7 83.13(4) . . ?
C17 O1 K1 151.54(12) . . ?
C25 O2 K1 121.68(10) . . ?
C25 O2 C36 111.82(14) . . ?
C36 O2 K1 121.95(10) . . ?
C26 O3 K1 97.67(9) . . ?
C27 O3 K1 99.65(10) . . ?
C27 O3 C26 112.08(15) . . ?
C28 O4 K1 123.26(11) . . ?
C28 O4 C29 112.10(15) . . ?
C29 O4 K1 121.20(11) . . ?
C30 O5 K1 108.18(11) . . ?
C31 O5 K1 103.71(10) . . ?
C31 O5 C30 111.74(15) . . ?
C32 O6 K1 121.85(10) . . ?
C32 O6 C33 111.80(13) . . ?
C33 O6 K1 123.13(10) . . ?
C34 O7 K1 106.58(9) . . ?
C35 O7 K1 106.76(10) . . ?
C35 O7 C34 111.34(13) . . ?
C1 N1 C2 111.67(14) . . ?
C1 N1 C4 124.55(14) . . ?
C2 N1 C4 123.74(14) . . ?
C1 N2 C3 112.11(14) . . ?
C1 N2 C13 117.36(13) . . ?
C3 N2 C13 130.51(14) . . ?
C13 N3 Ni1 113.63(11) . . ?
C13 N3 C17 118.49(14) . . ?
C17 N3 Ni1 127.70(11) . . ?
Ni1 N4 K1 124.27(7) . . ?
C18 N4 Ni1 67.36(10) . . ?
C18 N4 K1 161.89(14) . . ?
N1 C1 Ni1 142.76(13) . . ?
N1 C1 N2 102.73(14) . . ?
N2 C1 Ni1 114.47(11) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.58(15) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 105.91(15) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N1 119.33(14) . . ?
C9 C4 N1 118.25(15) . . ?
C9 C4 C5 122.38(16) . . ?
C4 C5 C10 121.40(15) . . ?
C6 C5 C4 117.39(15) . . ?
C6 C5 C10 121.21(15) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.32(16) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C11 121.24(17) . . ?
C8 C7 C6 118.17(16) . . ?
C8 C7 C11 120.58(17) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.96(16) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.76(16) . . ?
C4 C9 C12 122.01(16) . . ?
C8 C9 C12 120.23(15) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N2 111.81(13) . . ?
N3 C13 C14 126.03(16) . . ?
C14 C13 N2 122.15(15) . . ?
C13 C14 H14 122.0 . . ?
C13 C14 C15 115.98(16) . . ?
C15 C14 H14 122.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.45(16) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.29(16) . . ?
C17 C16 H16 119.4 . . ?
O1 C17 N3 120.35(15) . . ?
O1 C17 C16 122.03(16) . . ?
N3 C17 C16 117.63(15) . . ?
N4 C18 Ni1 73.94(11) . . ?
N4 C18 C19 133.51(16) . . ?
C19 C18 Ni1 152.55(13) . . ?
C20 C19 C18 119.63(16) . . ?
C24 C19 C18 121.27(16) . . ?
C24 C19 C20 119.06(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.73(18) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.20(18) . . ?
C22 C21 H21 120.9 . . ?
F1 C22 C21 118.48(17) . . ?
F1 C22 C23 118.30(17) . . ?
C21 C22 C23 123.21(17) . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.82(17) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 C23 120.94(17) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C25 H25A 110.0 . . ?
O2 C25 H25B 110.0 . . ?
O2 C25 C26 108.65(14) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O3 C26 C25 108.28(15) . . ?
O3 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 H27A 110.1 . . ?
O3 C27 H27B 110.1 . . ?
O3 C27 C28 107.81(16) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
O4 C28 C27 108.45(15) . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O4 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
O4 C29 C30 108.36(17) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O5 C30 C29 109.01(17) . . ?
O5 C30 H30A 109.9 . . ?
O5 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O5 C31 H31A 110.0 . . ?
O5 C31 H31B 110.0 . . ?
O5 C31 C32 108.37(14) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O6 C32 C31 108.87(14) . . ?
O6 C32 H32A 109.9 . . ?
O6 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O6 C33 H33A 110.0 . . ?
O6 C33 H33B 110.0 . . ?
O6 C33 C34 108.66(14) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
O7 C34 C33 109.29(14) . . ?
O7 C34 H34A 109.8 . . ?
O7 C34 H34B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O7 C35 H35A 109.8 . . ?
O7 C35 H35B 109.8 . . ?
O7 C35 C36 109.36(15) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O2 C36 C35 109.06(15) . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N5 C37 C38 178.3(3) . . ?
C37 C38 D38A 109.5 . . ?
C37 C38 D38B 109.5 . . ?
C37 C38 D38C 109.5 . . ?
D38A C38 D38B 109.5 . . ?
D38A C38 D38C 109.5 . . ?
D38B C38 D38C 109.5 . . ?

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 N3 C13 N2 4.98(16) . . . . ?
Ni1 N3 C13 C14 -173.71(13) . . . . ?
Ni1 N3 C17 O1 -8.7(2) . . . . ?
Ni1 N3 C17 C16 171.04(12) . . . . ?
Ni1 N4 C18 C19 179.8(2) . . . . ?
Ni1 C18 C19 C20 -146.1(2) . . . . ?
Ni1 C18 C19 C24 36.2(4) . . . . ?
K1 O1 C17 N3 41.0(3) . . . . ?
K1 O1 C17 C16 -138.71(19) . . . . ?
K1 O2 C25 C26 -21.98(18) . . . . ?
K1 O2 C36 C35 31.17(19) . . . . ?
K1 O3 C26 C25 -72.95(13) . . . . ?
K1 O3 C27 C28 72.46(14) . . . . ?
K1 O4 C28 C27 19.4(2) . . . . ?
K1 O4 C29 C30 -34.3(2) . . . . ?
K1 O5 C30 C29 -62.59(18) . . . . ?
K1 O5 C31 C32 71.31(14) . . . . ?
K1 O6 C32 C31 16.65(18) . . . . ?
K1 O6 C33 C34 -24.20(18) . . . . ?
K1 O7 C34 C33 -65.92(15) . . . . ?
K1 O7 C35 C36 63.00(16) . . . . ?
K1 N4 C18 Ni1 -133.4(4) . . . . ?
K1 N4 C18 C19 46.4(6) . . . . ?
F1 C22 C23 C24 179.24(17) . . . . ?
O2 C25 C26 O3 70.24(17) . . . . ?
O3 C27 C28 O4 -66.7(2) . . . . ?
O4 C29 C30 O5 65.8(2) . . . . ?
O5 C31 C32 O6 -61.31(19) . . . . ?
O6 C33 C34 O7 61.80(18) . . . . ?
O7 C35 C36 O2 -64.9(2) . . . . ?
N1 C2 C3 N2 0.08(19) . . . . ?
N1 C4 C5 C6 177.03(15) . . . . ?
N1 C4 C5 C10 -3.4(2) . . . . ?
N1 C4 C9 C8 -177.02(14) . . . . ?
N1 C4 C9 C12 2.8(2) . . . . ?
N2 C13 C14 C15 -177.05(15) . . . . ?
N3 Ni1 C1 N1 -177.2(2) . . . . ?
N3 Ni1 C1 N2 -0.33(11) . . . . ?
N3 Ni1 C18 N4 2.7(2) . . . . ?
N3 Ni1 C18 C19 -177.0(2) . . . . ?
N3 C13 C14 C15 1.5(3) . . . . ?
N4 Ni1 C1 N1 -3.4(4) . . . . ?
N4 Ni1 C1 N2 173.5(2) . . . . ?
N4 C18 C19 C20 34.2(3) . . . . ?
N4 C18 C19 C24 -143.4(2) . . . . ?
C1 Ni1 C18 N4 -177.19(11) . . . . ?
C1 Ni1 C18 C19 3.1(3) . . . . ?
C1 N1 C2 C3 -0.28(19) . . . . ?
C1 N1 C4 C5 72.8(2) . . . . ?
C1 N1 C4 C9 -109.24(18) . . . . ?
C1 N2 C3 C2 0.14(19) . . . . ?
C1 N2 C13 N3 -5.5(2) . . . . ?
C1 N2 C13 C14 173.26(15) . . . . ?
C2 N1 C1 Ni1 177.41(16) . . . . ?
C2 N1 C1 N2 0.35(17) . . . . ?
C2 N1 C4 C5 -109.77(18) . . . . ?
C2 N1 C4 C9 68.2(2) . . . . ?
C3 N2 C1 Ni1 -178.35(11) . . . . ?
C3 N2 C1 N1 -0.30(17) . . . . ?
C3 N2 C13 N3 176.52(16) . . . . ?
C3 N2 C13 C14 -4.7(3) . . . . ?
C4 N1 C1 Ni1 -4.9(3) . . . . ?
C4 N1 C1 N2 178.03(14) . . . . ?
C4 N1 C2 C3 -177.99(15) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C4 C9 C8 0.9(2) . . . . ?
C5 C4 C9 C12 -179.30(16) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C11 179.78(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C7 C8 C9 C12 179.92(17) . . . . ?
C9 C4 C5 C6 -0.8(2) . . . . ?
C9 C4 C5 C10 178.76(16) . . . . ?
C10 C5 C6 C7 -179.42(17) . . . . ?
C11 C7 C8 C9 -179.75(17) . . . . ?
C13 N2 C1 Ni1 3.30(18) . . . . ?
C13 N2 C1 N1 -178.65(13) . . . . ?
C13 N2 C3 C2 178.21(16) . . . . ?
C13 N3 C17 O1 176.50(16) . . . . ?
C13 N3 C17 C16 -3.8(2) . . . . ?
C13 C14 C15 C16 -2.7(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 O1 -177.65(17) . . . . ?
C15 C16 C17 N3 2.6(3) . . . . ?
C17 N3 C13 N2 -179.52(14) . . . . ?
C17 N3 C13 C14 1.8(2) . . . . ?
C18 Ni1 C1 N1 2.8(2) . . . . ?
C18 Ni1 C1 N2 179.64(11) . . . . ?
C18 C19 C20 C21 -176.80(18) . . . . ?
C18 C19 C24 C23 175.46(17) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C20 C21 C22 F1 179.50(18) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C19 1.9(3) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C25 O2 C36 C35 -172.42(15) . . . . ?
C26 O3 C27 C28 174.87(14) . . . . ?
C27 O3 C26 C25 -176.67(14) . . . . ?
C28 O4 C29 C30 166.02(17) . . . . ?
C29 O4 C28 C27 178.57(17) . . . . ?
C30 O5 C31 C32 -172.39(16) . . . . ?
C31 O5 C30 C29 -176.14(16) . . . . ?
C32 O6 C33 C34 175.78(14) . . . . ?
C33 O6 C32 C31 176.96(14) . . . . ?
C34 O7 C35 C36 178.95(15) . . . . ?
C35 O7 C34 C33 178.01(15) . . . . ?
C36 O2 C25 C26 -178.46(15) . . . . ?

_olex2_submission_original_sample_id kenma09
_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 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_kenma12
_database_code_depnum_ccdc_archive 'CCDC 2267004'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H51 K N4 Ni O7, C6 D6'
_chemical_formula_sum            'C42 H51 D6 K N4 Ni O7'
_chemical_formula_weight         833.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   15.01330(10)
_cell_length_b                   10.92400(10)
_cell_length_c                   25.6552(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0140(10)
_cell_angle_gamma                90
_cell_volume                     4155.62(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39343
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.7870
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.678
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -34.00   0.50    0.42    --  -47.28 -16.00 -86.00  176
  2  ω     -6.00  27.00   0.50    0.42    --  -47.28  16.00  83.00   66
  3  ω    -27.00  26.00   0.50    0.42    --   47.28 -16.00 -86.00  106
  4  ω     34.00 122.00   0.50    0.42    --   47.28  16.00  83.00  176
  5  ω   -166.00 -78.00   0.50    1.67    --  -91.75 -16.00 -86.00  176
  6  ω    100.00 178.00   0.50    1.67    --  113.25  16.00  83.00  156
  7  ω    -31.00  26.00   0.50    0.42    --  -47.28  38.00 120.00  114
  8  ω     -9.00  28.00   0.50    0.42    --  -47.28  19.00-120.00   74
  9  ω     -9.00  28.00   0.50    0.42    --  -47.28  19.00-150.00   74
 10  ω    -27.00  29.00   0.50    0.42    --   47.28 -19.00 150.00  112
 11  ω     34.00  93.00   0.50    0.42    --   47.28-125.00 -30.00  118
 12  ω    -63.00 -19.00   0.50    1.67    --  -91.75  61.00-180.00   88
 13  ω    -63.00 -19.00   0.50    1.67    --  -91.75  61.00  60.00   88
 14  ω     42.00 106.00   0.50    1.67    --  113.25 -94.00 150.00  128
 15  ω     41.00 178.00   0.50    1.67    --  113.25   0.00   0.00  274
 16  ω     42.00  83.00   0.50    1.67    --  113.25 -61.00-150.00   82
 17  ω     42.00 106.00   0.50    1.67    --  113.25 -94.00-150.00  128
 18  ω     41.00 178.00   0.50    1.67    --  113.25   0.00-150.00  274
 19  ω     42.00  75.00   0.50    1.67    --  113.25 -56.00-130.20   66
 20  ω     42.00  83.00   0.50    1.67    --  113.25 -61.00 120.00   82
 21  ω     42.00  83.00   0.50    1.67    --  113.25 -61.00 -90.00   82
 22  ω     41.00 178.00   0.50    1.67    --  113.25   0.00 150.00  274
 23  ω     44.00 108.00   0.50    1.67    --  113.25-106.00 104.31  128
 24  ω     44.00 111.00   0.50    1.67    --  113.25-125.00-150.00  134
 25  ω     42.00  83.00   0.50    1.67    --  113.25 -61.00   0.00   82
 26  ω    101.00 178.00   0.50    1.67    --  113.25  45.00-120.00  154
 27  ω    101.00 178.00   0.50    1.67    --  113.25  30.00-180.00  154
 28  ω     42.00 106.00   0.50    1.67    --  113.25 -94.00-180.00  128
 29  ω    101.00 178.00   0.50    1.67    --  113.25  45.00 -90.00  154
 30  ω     42.00  83.00   0.50    1.67    --  113.25 -61.00  90.00   82
 31  ω     42.00 106.00   0.50    1.67    --  113.25 -94.00  30.00  128
 32  ω     25.00 120.00   0.50    0.42    --   47.28  77.00-120.00  190
 33  ω     32.00 120.00   0.50    0.42    --   47.28  57.00  90.00  176
 34  ω     25.00 120.00   0.50    0.42    --   47.28  77.00 -30.00  190
 35  ω     25.00 120.00   0.50    0.42    --   47.28  77.00-180.00  190
 36  ω     34.00  93.00   0.50    0.42    --   47.28-125.00  30.00  118
 37  ω     25.00 120.00   0.50    0.42    --   47.28  77.00  30.00  190
 38  ω     27.00  67.00   0.50    0.42    --   47.28  72.00 -70.36   80
 39  ω     32.00 120.00   0.50    0.42    --   47.28  57.00 150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426133000
_diffrn_orient_matrix_UB_12      0.0300540000
_diffrn_orient_matrix_UB_13      0.0571522000
_diffrn_orient_matrix_UB_21      -0.0942307000
_diffrn_orient_matrix_UB_22      -0.0012951000
_diffrn_orient_matrix_UB_23      0.0166691000
_diffrn_orient_matrix_UB_31      0.0101329000
_diffrn_orient_matrix_UB_32      -0.1377592000
_diffrn_orient_matrix_UB_33      0.0123346000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8134
_reflns_number_total             8958
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.106
_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)+(0.0362P)²+2.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 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)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C37(D37),
 C38(D38), C39(D39), C40(D40), C41(D41), C42(D42)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34693(2) 0.52484(2) 0.31914(2) 0.01861(7) Uani 1 1 d . . . . .
K1 K 0.50440(2) 0.75177(3) 0.41795(2) 0.02199(8) Uani 1 1 d . . . . .
O1 O 0.56564(7) 0.58125(11) 0.35812(4) 0.0245(2) Uani 1 1 d . . . . .
O2 O 0.40708(8) 0.67924(11) 0.50629(4) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.59124(7) 0.65265(11) 0.52003(4) 0.0262(2) Uani 1 1 d . . . . .
O4 O 0.71448(8) 0.73353(11) 0.45831(4) 0.0270(2) Uani 1 1 d . . . . .
O5 O 0.63617(8) 0.89490(11) 0.37535(5) 0.0287(2) Uani 1 1 d . . . . .
O6 O 0.48564(8) 1.02113(11) 0.39374(4) 0.0265(2) Uani 1 1 d . . . . .
O7 O 0.36760(8) 0.90913(11) 0.45420(4) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.22456(8) 0.32980(12) 0.26139(5) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.36652(8) 0.32233(11) 0.25969(5) 0.0188(2) Uani 1 1 d . . . . .
N3 N 0.46755(8) 0.45282(12) 0.30712(5) 0.0186(2) Uani 1 1 d . . . . .
N4 N 0.34984(9) 0.68044(13) 0.35433(6) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.30259(10) 0.38930(14) 0.28041(6) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.24008(11) 0.22936(15) 0.23040(6) 0.0241(3) Uani 1 1 d . . . . .
H2 H 0.195834 0.174322 0.213383 0.029 Uiso 1 1 calc R U . . .
C3 C 0.32940(11) 0.22485(15) 0.22906(6) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.360487 0.166950 0.210916 0.028 Uiso 1 1 calc R U . . .
C4 C 0.13788(9) 0.35731(14) 0.27560(6) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.08668(10) 0.45250(15) 0.25036(6) 0.0217(3) Uani 1 1 d . . . . .
C6 C 0.00050(10) 0.47084(15) 0.26290(6) 0.0233(3) Uani 1 1 d . . . . .
H6 H -0.035606 0.535459 0.246220 0.028 Uiso 1 1 calc R U . . .
C7 C -0.03392(10) 0.39692(15) 0.29918(6) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.02122(10) 0.30639(15) 0.32530(6) 0.0221(3) Uani 1 1 d . . . . .
H8 H -0.000638 0.258057 0.351366 0.026 Uiso 1 1 calc R U . . .
C9 C 0.10764(10) 0.28509(14) 0.31408(6) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.12174(11) 0.53139(16) 0.20991(7) 0.0276(3) Uani 1 1 d . . . . .
H10A H 0.183527 0.557246 0.223496 0.041 Uiso 1 1 calc R U . . .
H10B H 0.083193 0.603724 0.202610 0.041 Uiso 1 1 calc R U . . .
H10C H 0.121322 0.484543 0.177294 0.041 Uiso 1 1 calc R U . . .
C11 C -0.12882(11) 0.41537(17) 0.31031(7) 0.0298(4) Uani 1 1 d . . . . .
H11A H -0.152691 0.337293 0.320922 0.045 Uiso 1 1 calc R U . . .
H11B H -0.167032 0.445589 0.278424 0.045 Uiso 1 1 calc R U . . .
H11C H -0.128341 0.475187 0.338824 0.045 Uiso 1 1 calc R U . . .
C12 C 0.16786(11) 0.18960(15) 0.34360(6) 0.0256(3) Uani 1 1 d . . . . .
H12A H 0.176114 0.121923 0.319736 0.038 Uiso 1 1 calc R U . . .
H12B H 0.140114 0.158666 0.373122 0.038 Uiso 1 1 calc R U . . .
H12C H 0.226583 0.226023 0.357157 0.038 Uiso 1 1 calc R U . . .
C13 C 0.45829(10) 0.35527(14) 0.27428(6) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.52647(10) 0.29125(15) 0.25655(6) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.514847 0.225142 0.232384 0.027 Uiso 1 1 calc R U . . .
C15 C 0.61444(10) 0.32991(15) 0.27650(7) 0.0251(3) Uani 1 1 d . . . . .
H15 H 0.664630 0.289621 0.265764 0.030 Uiso 1 1 calc R U . . .
C16 C 0.62805(10) 0.42524(15) 0.31129(6) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.687959 0.448664 0.325320 0.029 Uiso 1 1 calc R U . . .
C17 C 0.55359(10) 0.49107(14) 0.32719(6) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.27282(10) 0.64152(15) 0.34061(6) 0.0234(3) Uani 1 1 d . . . . .
C19 C 0.17825(10) 0.68362(15) 0.34402(6) 0.0228(3) Uani 1 1 d . . . . .
H19 H 0.141357 0.673364 0.308302 0.027 Uiso 1 1 calc R U . . .
C20 C 0.17553(11) 0.81947(15) 0.35892(6) 0.0244(3) Uani 1 1 d . . . . .
H20A H 0.216082 0.833577 0.392702 0.029 Uiso 1 1 calc R U . . .
H20B H 0.197606 0.869553 0.331426 0.029 Uiso 1 1 calc R U . . .
C21 C 0.08002(11) 0.85951(16) 0.36444(7) 0.0275(3) Uani 1 1 d . . . . .
H21A H 0.080948 0.946230 0.375716 0.033 Uiso 1 1 calc R U . . .
H21B H 0.040850 0.853227 0.329715 0.033 Uiso 1 1 calc R U . . .
C22 C 0.04098(11) 0.78103(16) 0.40448(7) 0.0279(3) Uani 1 1 d . . . . .
H22A H 0.077455 0.791491 0.439838 0.034 Uiso 1 1 calc R U . . .
H22B H -0.021461 0.807566 0.406440 0.034 Uiso 1 1 calc R U . . .
C23 C 0.04106(11) 0.64689(16) 0.38830(7) 0.0278(3) Uani 1 1 d . . . . .
H23A H 0.000683 0.635838 0.354233 0.033 Uiso 1 1 calc R U . . .
H23B H 0.017416 0.596367 0.415111 0.033 Uiso 1 1 calc R U . . .
C24 C 0.13600(11) 0.60334(15) 0.38282(7) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.133133 0.517539 0.370245 0.030 Uiso 1 1 calc R U . . .
H24B H 0.174638 0.605598 0.417815 0.030 Uiso 1 1 calc R U . . .
C25 C 0.45860(12) 0.68387(16) 0.55772(6) 0.0279(3) Uani 1 1 d . . . . .
H25A H 0.422263 0.652985 0.583973 0.034 Uiso 1 1 calc R U . . .
H25B H 0.476250 0.769436 0.566937 0.034 Uiso 1 1 calc R U . . .
C26 C 0.54085(12) 0.60649(16) 0.55842(6) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.578016 0.608920 0.593867 0.033 Uiso 1 1 calc R U . . .
H26B H 0.523220 0.520473 0.550185 0.033 Uiso 1 1 calc R U . . .
C27 C 0.67977(11) 0.60328(16) 0.52660(7) 0.0273(3) Uani 1 1 d . . . . .
H27A H 0.679032 0.517294 0.538715 0.033 Uiso 1 1 calc R U . . .
H27B H 0.720034 0.650833 0.553470 0.033 Uiso 1 1 calc R U . . .
C28 C 0.71364(11) 0.60915(16) 0.47458(7) 0.0283(3) Uani 1 1 d . . . . .
H28A H 0.775267 0.574595 0.478235 0.034 Uiso 1 1 calc R U . . .
H28B H 0.673869 0.560563 0.447852 0.034 Uiso 1 1 calc R U . . .
C29 C 0.74567(11) 0.74561(17) 0.40884(7) 0.0294(4) Uani 1 1 d . . . . .
H29A H 0.712689 0.688095 0.382879 0.035 Uiso 1 1 calc R U . . .
H29B H 0.810737 0.725780 0.412968 0.035 Uiso 1 1 calc R U . . .
C30 C 0.73020(11) 0.87449(17) 0.38969(7) 0.0316(4) Uani 1 1 d . . . . .
H30A H 0.755381 0.932388 0.417872 0.038 Uiso 1 1 calc R U . . .
H30B H 0.761037 0.888421 0.358804 0.038 Uiso 1 1 calc R U . . .
C31 C 0.61624(13) 1.01197(16) 0.35248(7) 0.0314(4) Uani 1 1 d . . . . .
H31A H 0.639019 1.017448 0.318366 0.038 Uiso 1 1 calc R U . . .
H31B H 0.646105 1.076360 0.376178 0.038 Uiso 1 1 calc R U . . .
C32 C 0.51637(13) 1.03060(17) 0.34397(7) 0.0327(4) Uani 1 1 d . . . . .
H32A H 0.501317 1.112311 0.328355 0.039 Uiso 1 1 calc R U . . .
H32B H 0.486541 0.967809 0.319399 0.039 Uiso 1 1 calc R U . . .
C33 C 0.39325(12) 1.05382(17) 0.39010(8) 0.0338(4) Uani 1 1 d . . . . .
H33A H 0.355978 1.001829 0.363553 0.041 Uiso 1 1 calc R U . . .
H33B H 0.384582 1.140347 0.378976 0.041 Uiso 1 1 calc R U . . .
C34 C 0.36525(12) 1.03622(16) 0.44297(8) 0.0325(4) Uani 1 1 d . . . . .
H34A H 0.406860 1.080663 0.470296 0.039 Uiso 1 1 calc R U . . .
H34B H 0.303564 1.068483 0.442701 0.039 Uiso 1 1 calc R U . . .
C35 C 0.33167(12) 0.87928(17) 0.50040(7) 0.0306(4) Uani 1 1 d . . . . .
H35A H 0.271636 0.917538 0.499348 0.037 Uiso 1 1 calc R U . . .
H35B H 0.371924 0.909762 0.532012 0.037 Uiso 1 1 calc R U . . .
C36 C 0.32380(12) 0.74212(17) 0.50268(8) 0.0324(4) Uani 1 1 d . . . . .
H36A H 0.295066 0.720037 0.533584 0.039 Uiso 1 1 calc R U . . .
H36B H 0.283551 0.713801 0.470659 0.039 Uiso 1 1 calc R U . . .
C37 C 0.92987(13) 0.76939(17) 0.52660(7) 0.0320(4) Uani 1 1 d . . . . .
D37 D 0.867281 0.763178 0.513410 0.038 Uiso 1 1 calc R U . . .
C38 C 0.98307(14) 0.66576(18) 0.53147(7) 0.0369(4) Uani 1 1 d . . . . .
D38 D 0.957177 0.588261 0.521461 0.044 Uiso 1 1 calc R U . . .
C39 C 1.07416(15) 0.6748(2) 0.55093(8) 0.0430(5) Uani 1 1 d . . . . .
D39 D 1.111074 0.603704 0.554057 0.052 Uiso 1 1 calc R U . . .
C40 C 1.11136(13) 0.7885(2) 0.56589(8) 0.0429(5) Uani 1 1 d . . . . .
D40 D 1.173708 0.795092 0.579653 0.051 Uiso 1 1 calc R U . . .
C41 C 1.05788(14) 0.89141(19) 0.56077(7) 0.0373(4) Uani 1 1 d . . . . .
D41 D 1.083348 0.969039 0.570962 0.045 Uiso 1 1 calc R U . . .
C42 C 0.96755(13) 0.88202(17) 0.54089(7) 0.0322(4) Uani 1 1 d . . . . .
D42 D 0.930974 0.953406 0.536996 0.039 Uiso 1 1 calc R U . . .


_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 N3 2.0417(12) . ?
Ni1 N4 1.9219(14) . ?
Ni1 C1 1.8482(15) . ?
Ni1 C18 1.8325(16) . ?
K1 O1 2.6670(11) . ?
K1 O2 2.9894(12) . ?
K1 O3 2.9430(12) . ?
K1 O4 3.1679(12) . ?
K1 O5 2.8688(12) . ?
K1 O6 3.0114(12) . ?
K1 O7 2.9388(12) . ?
K1 N4 2.7329(14) . ?
O1 C17 1.2602(19) . ?
O2 C25 1.422(2) . ?
O2 C36 1.417(2) . ?
O3 C26 1.4248(19) . ?
O3 C27 1.4197(19) . ?
O4 C28 1.422(2) . ?
O4 C29 1.4261(19) . ?
O5 C30 1.420(2) . ?
O5 C31 1.419(2) . ?
O6 C32 1.428(2) . ?
O6 C33 1.421(2) . ?
O7 C34 1.417(2) . ?
O7 C35 1.415(2) . ?
N1 C1 1.3615(19) . ?
N1 C2 1.3959(19) . ?
N1 C4 1.4370(18) . ?
N2 C1 1.3782(18) . ?
N2 C3 1.387(2) . ?
N2 C13 1.4163(19) . ?
N3 C13 1.352(2) . ?
N3 C17 1.3784(19) . ?
N4 C18 1.231(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C9 1.394(2) . ?
C5 C6 1.396(2) . ?
C5 C10 1.506(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 C8 1.392(2) . ?
C7 C11 1.510(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(2) . ?
C9 C12 1.505(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.375(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.441(2) . ?
C18 C19 1.508(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.535(2) . ?
C19 C24 1.536(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.494(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.502(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.497(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.495(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.494(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.505(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 D37 0.9500 . ?
C37 C38 1.380(3) . ?
C37 C42 1.380(3) . ?
C38 D38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 D39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 D40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 D41 0.9500 . ?
C41 C42 1.376(3) . ?
C42 D42 0.9500 . ?

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
N4 Ni1 N3 117.15(6) . . ?
C1 Ni1 N3 82.15(6) . . ?
C1 Ni1 N4 160.20(6) . . ?
C18 Ni1 N3 155.25(6) . . ?
C18 Ni1 N4 38.18(6) . . ?
C18 Ni1 C1 122.29(7) . . ?
O1 K1 O2 120.31(4) . . ?
O1 K1 O3 96.35(4) . . ?
O1 K1 O4 74.27(3) . . ?
O1 K1 O5 80.85(3) . . ?
O1 K1 O6 126.39(3) . . ?
O1 K1 O7 155.74(4) . . ?
O1 K1 N4 78.12(4) . . ?
O2 K1 O4 108.38(3) . . ?
O2 K1 O6 111.98(3) . . ?
O3 K1 O2 55.17(3) . . ?
O3 K1 O4 53.59(3) . . ?
O3 K1 O6 123.86(3) . . ?
O5 K1 O2 151.81(3) . . ?
O5 K1 O3 107.68(3) . . ?
O5 K1 O4 56.51(3) . . ?
O5 K1 O6 55.71(3) . . ?
O5 K1 O7 111.07(4) . . ?
O6 K1 O4 100.66(3) . . ?
O7 K1 O2 57.74(3) . . ?
O7 K1 O3 99.66(3) . . ?
O7 K1 O4 129.99(3) . . ?
O7 K1 O6 56.38(3) . . ?
N4 K1 O2 84.67(4) . . ?
N4 K1 O3 130.01(4) . . ?
N4 K1 O4 152.37(4) . . ?
N4 K1 O5 119.97(4) . . ?
N4 K1 O6 96.44(4) . . ?
N4 K1 O7 77.63(4) . . ?
C17 O1 K1 151.64(10) . . ?
C25 O2 K1 115.76(9) . . ?
C36 O2 K1 110.68(10) . . ?
C36 O2 C25 112.92(13) . . ?
C26 O3 K1 122.42(9) . . ?
C27 O3 K1 121.42(9) . . ?
C27 O3 C26 111.84(12) . . ?
C28 O4 K1 95.85(9) . . ?
C28 O4 C29 111.65(13) . . ?
C29 O4 K1 98.76(9) . . ?
C30 O5 K1 122.20(10) . . ?
C31 O5 K1 122.37(10) . . ?
C31 O5 C30 112.66(13) . . ?
C32 O6 K1 102.85(9) . . ?
C33 O6 K1 108.53(10) . . ?
C33 O6 C32 111.83(13) . . ?
C34 O7 K1 120.34(10) . . ?
C35 O7 K1 120.48(10) . . ?
C35 O7 C34 113.29(13) . . ?
C1 N1 C2 111.61(12) . . ?
C1 N1 C4 124.88(12) . . ?
C2 N1 C4 123.19(12) . . ?
C1 N2 C3 112.56(12) . . ?
C1 N2 C13 118.08(12) . . ?
C3 N2 C13 129.23(13) . . ?
C13 N3 Ni1 113.01(10) . . ?
C13 N3 C17 118.07(12) . . ?
C17 N3 Ni1 128.92(10) . . ?
Ni1 N4 K1 119.17(6) . . ?
C18 N4 Ni1 66.98(10) . . ?
C18 N4 K1 160.26(13) . . ?
N1 C1 Ni1 142.41(11) . . ?
N1 C1 N2 102.74(12) . . ?
N2 C1 Ni1 114.75(10) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.39(14) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.69(13) . . ?
C2 C3 H3 127.2 . . ?
C5 C4 N1 119.64(13) . . ?
C5 C4 C9 122.34(14) . . ?
C9 C4 N1 118.00(13) . . ?
C4 C5 C6 117.69(14) . . ?
C4 C5 C10 121.41(14) . . ?
C6 C5 C10 120.89(14) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.71(15) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.62(14) . . ?
C6 C7 C11 120.63(15) . . ?
C8 C7 C11 120.75(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.50(14) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C12 120.80(13) . . ?
C8 C9 C4 117.99(14) . . ?
C8 C9 C12 121.19(14) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N2 111.45(12) . . ?
N3 C13 C14 126.72(14) . . ?
C14 C13 N2 121.82(14) . . ?
C13 C14 H14 122.2 . . ?
C13 C14 C15 115.65(15) . . ?
C15 C14 H14 122.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.22(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.48(14) . . ?
C17 C16 H16 119.3 . . ?
O1 C17 N3 120.39(13) . . ?
O1 C17 C16 121.82(14) . . ?
N3 C17 C16 117.79(14) . . ?
N4 C18 Ni1 74.85(10) . . ?
N4 C18 C19 136.82(15) . . ?
C19 C18 Ni1 148.34(12) . . ?
C18 C19 H19 107.7 . . ?
C18 C19 C20 111.81(13) . . ?
C18 C19 C24 110.59(13) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C24 111.15(13) . . ?
C24 C19 H19 107.7 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.23(13) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.55(14) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.92(13) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.39(14) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
C23 C24 C19 111.56(13) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O2 C25 H25A 110.0 . . ?
O2 C25 H25B 110.0 . . ?
O2 C25 C26 108.62(13) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O3 C26 C25 108.59(13) . . ?
O3 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 H27A 110.0 . . ?
O3 C27 H27B 110.0 . . ?
O3 C27 C28 108.62(13) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O4 C28 C27 108.75(13) . . ?
O4 C28 H28A 109.9 . . ?
O4 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O4 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
O4 C29 C30 108.87(14) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
O5 C30 C29 109.24(13) . . ?
O5 C30 H30A 109.8 . . ?
O5 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
O5 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
O5 C31 C32 108.94(14) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O6 C32 C31 108.48(14) . . ?
O6 C32 H32A 110.0 . . ?
O6 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O6 C33 H33A 110.0 . . ?
O6 C33 H33B 110.0 . . ?
O6 C33 C34 108.57(14) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
O7 C34 C33 108.00(14) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O7 C35 H35A 110.2 . . ?
O7 C35 H35B 110.2 . . ?
O7 C35 C36 107.73(14) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
O2 C36 C35 114.29(14) . . ?
O2 C36 H36A 108.7 . . ?
O2 C36 H36B 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 D37 120.0 . . ?
C42 C37 D37 120.0 . . ?
C42 C37 C38 120.01(18) . . ?
C37 C38 D38 120.0 . . ?
C37 C38 C39 119.97(19) . . ?
C39 C38 D38 120.0 . . ?
C38 C39 D39 120.2 . . ?
C38 C39 C40 119.63(19) . . ?
C40 C39 D39 120.2 . . ?
C39 C40 D40 120.0 . . ?
C41 C40 C39 120.02(18) . . ?
C41 C40 D40 120.0 . . ?
C40 C41 D41 120.0 . . ?
C42 C41 C40 120.08(19) . . ?
C42 C41 D41 120.0 . . ?
C37 C42 D42 119.9 . . ?
C41 C42 C37 120.28(18) . . ?
C41 C42 D42 119.9 . . ?

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 N3 C13 N2 -4.43(15) . . . . ?
Ni1 N3 C13 C14 176.52(13) . . . . ?
Ni1 N3 C17 O1 1.1(2) . . . . ?
Ni1 N3 C17 C16 -178.48(11) . . . . ?
Ni1 N4 C18 C19 179.9(2) . . . . ?
Ni1 C18 C19 C20 -165.79(19) . . . . ?
Ni1 C18 C19 C24 69.8(3) . . . . ?
K1 O1 C17 N3 7.8(3) . . . . ?
K1 O1 C17 C16 -172.59(14) . . . . ?
K1 O2 C25 C26 -55.70(15) . . . . ?
K1 O2 C36 C35 -54.99(17) . . . . ?
K1 O3 C26 C25 -36.91(17) . . . . ?
K1 O3 C27 C28 -1.64(17) . . . . ?
K1 O4 C28 C27 -77.87(12) . . . . ?
K1 O4 C29 C30 70.59(13) . . . . ?
K1 O5 C30 C29 23.56(17) . . . . ?
K1 O5 C31 C32 -12.56(17) . . . . ?
K1 O6 C32 C31 -71.54(13) . . . . ?
K1 O6 C33 C34 64.72(15) . . . . ?
K1 O7 C34 C33 34.30(17) . . . . ?
K1 O7 C35 C36 -36.30(17) . . . . ?
K1 N4 C18 Ni1 -112.6(3) . . . . ?
K1 N4 C18 C19 67.4(5) . . . . ?
O2 C25 C26 O3 59.19(17) . . . . ?
O3 C27 C28 O4 59.95(17) . . . . ?
O4 C29 C30 O5 -69.47(17) . . . . ?
O5 C31 C32 O6 59.06(18) . . . . ?
O6 C33 C34 O7 -67.09(18) . . . . ?
O7 C35 C36 O2 62.03(19) . . . . ?
N1 C2 C3 N2 0.45(18) . . . . ?
N1 C4 C5 C6 175.88(13) . . . . ?
N1 C4 C5 C10 -2.7(2) . . . . ?
N1 C4 C9 C8 -175.76(13) . . . . ?
N1 C4 C9 C12 6.0(2) . . . . ?
N2 C13 C14 C15 -176.60(14) . . . . ?
N3 Ni1 C1 N1 177.82(19) . . . . ?
N3 Ni1 C1 N2 -6.67(10) . . . . ?
N3 Ni1 C18 N4 -5.5(2) . . . . ?
N3 Ni1 C18 C19 174.59(17) . . . . ?
N3 C13 C14 C15 2.4(2) . . . . ?
N4 Ni1 C1 N1 -14.6(3) . . . . ?
N4 Ni1 C1 N2 160.96(16) . . . . ?
N4 Ni1 C18 C19 -179.9(3) . . . . ?
N4 C18 C19 C20 14.3(3) . . . . ?
N4 C18 C19 C24 -110.1(2) . . . . ?
C1 Ni1 C18 N4 -175.53(10) . . . . ?
C1 Ni1 C18 C19 4.5(3) . . . . ?
C1 N1 C2 C3 -0.56(18) . . . . ?
C1 N1 C4 C5 82.65(19) . . . . ?
C1 N1 C4 C9 -98.36(18) . . . . ?
C1 N2 C3 C2 -0.22(18) . . . . ?
C1 N2 C13 N3 -0.91(18) . . . . ?
C1 N2 C13 C14 178.20(14) . . . . ?
C2 N1 C1 Ni1 176.24(15) . . . . ?
C2 N1 C1 N2 0.41(16) . . . . ?
C2 N1 C4 C5 -104.41(18) . . . . ?
C2 N1 C4 C9 74.58(19) . . . . ?
C3 N2 C1 Ni1 -177.32(10) . . . . ?
C3 N2 C1 N1 -0.12(16) . . . . ?
C3 N2 C13 N3 -176.46(14) . . . . ?
C3 N2 C13 C14 2.7(2) . . . . ?
C4 N1 C1 Ni1 -10.1(3) . . . . ?
C4 N1 C1 N2 174.05(13) . . . . ?
C4 N1 C2 C3 -174.33(14) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C5 C4 C9 C8 3.2(2) . . . . ?
C5 C4 C9 C12 -175.05(14) . . . . ?
C5 C6 C7 C8 3.1(2) . . . . ?
C5 C6 C7 C11 -177.40(15) . . . . ?
C6 C7 C8 C9 -3.0(2) . . . . ?
C7 C8 C9 C4 -0.1(2) . . . . ?
C7 C8 C9 C12 178.17(14) . . . . ?
C9 C4 C5 C6 -3.1(2) . . . . ?
C9 C4 C5 C10 178.40(14) . . . . ?
C10 C5 C6 C7 178.36(15) . . . . ?
C11 C7 C8 C9 177.54(15) . . . . ?
C13 N2 C1 Ni1 6.42(17) . . . . ?
C13 N2 C1 N1 -176.39(12) . . . . ?
C13 N2 C3 C2 175.53(14) . . . . ?
C13 N3 C17 O1 -179.71(13) . . . . ?
C13 N3 C17 C16 0.7(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C17 -2.0(2) . . . . ?
C15 C16 C17 O1 -177.99(15) . . . . ?
C15 C16 C17 N3 1.6(2) . . . . ?
C17 N3 C13 N2 176.26(12) . . . . ?
C17 N3 C13 C14 -2.8(2) . . . . ?
C18 Ni1 C1 N1 -6.4(2) . . . . ?
C18 Ni1 C1 N2 169.14(10) . . . . ?
C18 C19 C20 C21 -177.67(13) . . . . ?
C18 C19 C24 C23 178.16(13) . . . . ?
C19 C20 C21 C22 56.30(18) . . . . ?
C20 C19 C24 C23 53.36(18) . . . . ?
C20 C21 C22 C23 -57.72(19) . . . . ?
C21 C22 C23 C24 57.24(19) . . . . ?
C22 C23 C24 C19 -55.65(18) . . . . ?
C24 C19 C20 C21 -53.56(17) . . . . ?
C25 O2 C36 C35 76.62(18) . . . . ?
C26 O3 C27 C28 155.55(14) . . . . ?
C27 O3 C26 C25 166.16(14) . . . . ?
C28 O4 C29 C30 170.49(13) . . . . ?
C29 O4 C28 C27 -179.71(13) . . . . ?
C30 O5 C31 C32 -174.05(14) . . . . ?
C31 O5 C30 C29 -174.91(13) . . . . ?
C32 O6 C33 C34 177.49(14) . . . . ?
C33 O6 C32 C31 172.19(14) . . . . ?
C34 O7 C35 C36 170.65(14) . . . . ?
C35 O7 C34 C33 -172.60(14) . . . . ?
C36 O2 C25 C26 175.26(14) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C38 C37 C42 C41 -1.0(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C37 0.8(3) . . . . ?
C42 C37 C38 C39 0.3(3) . . . . ?

_olex2_submission_original_sample_id kenma12
_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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_kenaak15
_database_code_depnum_ccdc_archive 'CCDC 2267003'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;

_vrf_PLAT301_kenaak15            
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 37% 
RESPONSE: The crown ether is modeled as disordered over two
positions (0.816(4):0.184(4)).
;

_vrf_PLAT302_kenaak15            
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  3-4) .. 100% 
RESPONSE: Deuterated benzene solvent molecule C43-C48 is modeled
as disordered over two positions (0.581(14):0.419(14)).
;

_vrf_PLAT860_kenaak15            
;
PROBLEM: _G Number of Least-Squares Restraints ............. 316 
RESPONSE: For each disordered species, analogous bond lengths and
angles between the two positions were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H45 K N4 Ni O7, 2(C6 D6)'
_chemical_formula_sum            'C48 H45 D12 K N4 Ni O7'
_chemical_formula_weight         911.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.32140(10)
_cell_length_b                   11.93520(10)
_cell_length_c                   25.59080(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.5160(10)
_cell_angle_gamma                90
_cell_volume                     4665.11(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47505
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.0430
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.270
_diffrn_reflns_theta_min         3.253
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -34.00   0.50    0.37    --  -47.28 -50.00 103.00  170
  2  ω    -54.00  25.00   0.50    0.37    --  -47.28  50.00-110.00  158
  3  ω    -24.00  58.00   0.50    0.37    --   47.28 -50.00 103.00  164
  4  ω     34.00 120.00   0.50    0.37    --   47.28  50.00-110.00  172
  5  ω    -54.00 -19.00   0.50    1.48    --  -91.75  50.00-110.00   70
  6  ω   -163.00 -78.00   0.50    1.48    --  -91.75 -50.00 103.00  170
  7  ω    100.00 178.00   0.50    1.48    --  113.25  50.00-110.00  156
  8  ω    -14.00  28.00   0.50    0.37    --  -47.28  19.00  30.00   84
  9  ω    -14.00  28.00   0.50    0.37    --  -47.28  19.00  60.00   84
 10  ω    -14.00  28.00   0.50    0.37    --  -47.28  19.00   0.00   84
 11  ω    -27.00  18.00   0.50    0.37    --   47.28 -19.00 120.00   90
 12  ω    -47.00 -20.00   0.50    1.48    --  -91.75  45.00  30.00   54
 13  ω    -47.00 -20.00   0.50    1.48    --  -91.75  45.00  90.00   54
 14  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00  60.00   68
 15  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00 -60.00   68
 16  ω     44.00 108.00   0.50    1.48    --  113.25-108.00 149.95  128
 17  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00-120.00   68
 18  ω    101.00 178.00   0.50    1.48    --  113.25  30.00   0.00  154
 19  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00 -30.00   68
 20  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00-150.00   68
 21  ω     44.00 111.00   0.50    1.48    --  113.25-125.00 120.00  134
 22  ω     42.00 106.00   0.50    1.48    --  113.25 -94.00-150.00  128
 23  ω     42.00 106.00   0.50    1.48    --  113.25 -94.00 -30.00  128
 24  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00  30.00   68
 25  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00  90.00   68
 26  ω    100.00 178.00   0.50    1.48    --  113.25  15.00  90.00  156
 27  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00-180.00   68
 28  ω    101.00 178.00   0.50    1.48    --  113.25  30.00  30.00  154
 29  ω    101.00 178.00   0.50    1.48    --  113.25  30.00 150.00  154
 30  ω     42.00 106.00   0.50    1.48    --  113.25 -94.00-180.00  128
 31  ω     42.00 106.00   0.50    1.48    --  113.25 -94.00 150.00  128
 32  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00   0.00   68
 33  ω   -119.00 -25.00   0.50    0.37    --  -47.28 -77.00-150.00  188
 34  ω   -119.00 -25.00   0.50    0.37    --  -47.28 -77.00   0.00  188
 35  ω   -119.00 -25.00   0.50    0.37    --  -47.28 -77.00 -60.00  188
 36  ω   -119.00 -25.00   0.50    0.37    --  -47.28 -77.00  60.00  188
 37  ω     34.00  93.00   0.50    0.37    --   47.28-125.00 -30.00  118
 38  ω     32.00 120.00   0.50    0.37    --   47.28  57.00 -30.00  176
 39  ω   -163.00-119.00   0.50    1.48    --  -91.75 -76.00 -87.15   88
 40  ω   -163.00 -73.00   0.50    1.48    --  -91.75 -66.00 169.62  180
 41  ω    101.00 178.00   0.50    1.48    --  113.25  30.00-150.00  154
 42  ω     42.00  76.00   0.50    1.48    --  113.25 -61.00 -90.00   68
 43  ω    100.00 178.00   0.50    1.48    --  113.25  15.00 -30.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0761580000
_diffrn_orient_matrix_UB_12      0.0790962000
_diffrn_orient_matrix_UB_13      -0.0104106000
_diffrn_orient_matrix_UB_21      -0.0268188000
_diffrn_orient_matrix_UB_22      -0.0048723000
_diffrn_orient_matrix_UB_23      -0.0592468000
_diffrn_orient_matrix_UB_31      -0.0604660000
_diffrn_orient_matrix_UB_32      0.1018876000
_diffrn_orient_matrix_UB_33      0.0052287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9202
_reflns_number_total             10094
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10094
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+2.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
The crown ether is modeled as disordered over two positions
(0.816(4):0.184(4)). Deuterated benzene solvent molecule C43-C48
is modeled as disordered over two positions (0.581(14):0.419(14)).

For each disordered species, analogous bond lengths and angles
between the two positions were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C36 \\sim O2'-C36'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 0.8A
C43 \\sim C43': within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C44 \\sim C44': within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C48 \\sim C48': within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
4. Same fragment restrains
{O2, C25, C26, O3, C27, C28, O4, C29, C30, O5, C31, C32, O6, C33, C34, O7, C35,
C36} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2', C25', C26', O3', C27', C28', O4', C29', C30', O5', C31', C32', O6', C33',
C34', O7', C35', C36'}
{C44, C45, C46, C47, C48, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43, C44, C45, C46, C47, C48}
{C43, C44, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43', C44', C45', C46', C47', C48'}
5. Others
 Sof(O2')=Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26C)=Sof(H26D)=Sof(O3')=
 Sof(C27')=Sof(H27C)=Sof(H27D)=Sof(C28')=Sof(H28C)=Sof(H28D)=Sof(O4')=Sof(C29')=
 Sof(H29C)=Sof(H29D)=Sof(C30')=Sof(H30C)=Sof(H30D)=Sof(O5')=Sof(C31')=Sof(H31C)=
 Sof(H31D)=Sof(C32')=Sof(H32C)=Sof(H32D)=Sof(O6')=Sof(C33')=Sof(H33C)=Sof(H33D)=
 Sof(C34')=Sof(H34C)=Sof(H34D)=Sof(O7')=Sof(C35')=Sof(H35C)=Sof(H35D)=Sof(C36')=
 Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(O2)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(O3)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(O4)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(O5)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(O6)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(O7)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=FVAR(1)
 Sof(C43')=Sof(D43')=Sof(C44')=Sof(D44')=Sof(C45')=Sof(D45')=Sof(C46')=
 Sof(D46')=Sof(C47')=Sof(D47')=Sof(C48')=Sof(D48')=1-FVAR(2)
 Sof(C43)=Sof(D43)=Sof(C44)=Sof(D44)=Sof(C45)=Sof(D45)=Sof(C46)=Sof(D46)=
 Sof(C47)=Sof(D47)=Sof(C48)=Sof(D48)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 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), C25'(H25C,H25D), C26'(H26C,
 H26D), C27'(H27C,H27D), C28'(H28C,H28D), C29'(H29C,H29D), C30'(H30C,H30D),
 C31'(H31C,H31D), C32'(H32C,H32D), C33'(H33C,H33D), C34'(H34C,H34D), C35'(H35C,
 H35D), C36'(H36C,H36D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C43(D43), C44(D44), C45(D45), C46(D46),
  C47(D47), C48(D48), C43'(D43'), C44'(D44'), C45'(D45'), C46'(D46'),
 C47'(D47'), C48'(D48'), C37(D37), C38(D38), C39(D39), C40(D40), C41(D41),
 C42(D42)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.33789(2) 0.23173(2) 0.56457(2) 0.01796(6) Uani 1 1 d . . . . .
K1 K 0.27690(2) 0.56494(2) 0.54197(2) 0.02304(7) Uani 1 1 d . . . . .
O1 O 0.26094(8) 0.40676(8) 0.47085(4) 0.0349(2) Uani 1 1 d . . . . .
N1 N 0.37188(7) -0.01902(9) 0.58227(4) 0.0200(2) Uani 1 1 d . . . . .
N2 N 0.29262(7) 0.03650(9) 0.51465(4) 0.0194(2) Uani 1 1 d . . . . .
N3 N 0.27233(7) 0.22125(9) 0.49323(4) 0.0193(2) Uani 1 1 d . . . . .
N4 N 0.33883(8) 0.37854(9) 0.59444(4) 0.0274(2) Uani 1 1 d . . . . .
C1 C 0.34209(8) 0.07678(10) 0.55797(5) 0.0184(2) Uani 1 1 d . . . . .
C2 C 0.34223(9) -0.11461(11) 0.55481(5) 0.0262(3) Uani 1 1 d . . . . .
H2 H 0.354948 -0.190152 0.564309 0.031 Uiso 1 1 calc R U . . .
C3 C 0.29235(9) -0.07953(11) 0.51245(5) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.262820 -0.125104 0.486245 0.031 Uiso 1 1 calc R U . . .
C4 C 0.42500(8) -0.02485(10) 0.63101(5) 0.0194(2) Uani 1 1 d . . . . .
C5 C 0.38451(9) -0.01710(11) 0.67764(5) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.43625(9) -0.03181(12) 0.72439(5) 0.0272(3) Uani 1 1 d . . . . .
H6 H 0.409574 -0.027752 0.756616 0.033 Uiso 1 1 calc R U . . .
C7 C 0.52579(9) -0.05226(12) 0.72536(5) 0.0287(3) Uani 1 1 d . . . . .
C8 C 0.56370(9) -0.05724(12) 0.67782(6) 0.0283(3) Uani 1 1 d . . . . .
H8 H 0.624852 -0.070530 0.677928 0.034 Uiso 1 1 calc R U . . .
C9 C 0.51483(8) -0.04337(11) 0.63007(5) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.28837(9) 0.00823(13) 0.67767(6) 0.0317(3) Uani 1 1 d . . . . .
H10A H 0.278025 0.087153 0.668612 0.048 Uiso 1 1 calc R U . . .
H10B H 0.268856 -0.006563 0.712569 0.048 Uiso 1 1 calc R U . . .
H10C H 0.255576 -0.039407 0.651833 0.048 Uiso 1 1 calc R U . . .
C11 C 0.58115(12) -0.06697(15) 0.77643(6) 0.0420(4) Uani 1 1 d . . . . .
H11A H 0.605074 -0.143140 0.778344 0.063 Uiso 1 1 calc R U . . .
H11B H 0.544974 -0.054591 0.805817 0.063 Uiso 1 1 calc R U . . .
H11C H 0.629305 -0.012718 0.778235 0.063 Uiso 1 1 calc R U . . .
C12 C 0.55864(10) -0.04686(14) 0.57958(6) 0.0343(3) Uani 1 1 d . . . . .
H12A H 0.621891 -0.036769 0.586930 0.051 Uiso 1 1 calc R U . . .
H12B H 0.535360 0.013316 0.556436 0.051 Uiso 1 1 calc R U . . .
H12C H 0.547228 -0.119395 0.562437 0.051 Uiso 1 1 calc R U . . .
C13 C 0.25210(8) 0.11497(10) 0.47929(5) 0.0193(2) Uani 1 1 d . . . . .
C14 C 0.19890(9) 0.08183(11) 0.43645(5) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.186232 0.005186 0.429281 0.031 Uiso 1 1 calc R U . . .
C15 C 0.16437(9) 0.16822(12) 0.40388(5) 0.0297(3) Uani 1 1 d . . . . .
H15 H 0.126644 0.150533 0.373766 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18444(9) 0.27721(12) 0.41505(5) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.160976 0.334450 0.392277 0.033 Uiso 1 1 calc R U . . .
C17 C 0.24047(9) 0.30745(11) 0.46065(5) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.37325(8) 0.30815(10) 0.62461(5) 0.0217(2) Uani 1 1 d . . . . .
C19 C 0.41113(8) 0.31105(11) 0.67956(5) 0.0215(2) Uani 1 1 d . . . . .
C20 C 0.37771(9) 0.38596(12) 0.71499(5) 0.0263(3) Uani 1 1 d . . . . .
H20 H 0.331189 0.434885 0.703492 0.032 Uiso 1 1 calc R U . . .
C21 C 0.41177(9) 0.38936(13) 0.76651(5) 0.0301(3) Uani 1 1 d . . . . .
H21 H 0.388681 0.440720 0.790213 0.036 Uiso 1 1 calc R U . . .
C22 C 0.47961(9) 0.31815(13) 0.78392(5) 0.0306(3) Uani 1 1 d . . . . .
H22 H 0.502634 0.320240 0.819475 0.037 Uiso 1 1 calc R U . . .
C23 C 0.51362(9) 0.24374(12) 0.74895(6) 0.0309(3) Uani 1 1 d . . . . .
H23 H 0.560414 0.195370 0.760584 0.037 Uiso 1 1 calc R U . . .
C24 C 0.47936(9) 0.23988(11) 0.69697(5) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.502584 0.188561 0.673302 0.030 Uiso 1 1 calc R U . . .
O2 O 0.41966(12) 0.63568(16) 0.48690(7) 0.0261(4) Uani 0.816(4) 1 d D U P A 1
C25 C 0.40550(17) 0.68501(17) 0.43649(9) 0.0318(5) Uani 0.816(4) 1 d D . P A 1
H25A H 0.454078 0.665296 0.414871 0.038 Uiso 0.816(4) 1 calc R U P A 1
H25B H 0.403325 0.767609 0.439697 0.038 Uiso 0.816(4) 1 calc R U P A 1
C26 C 0.3208(2) 0.6424(2) 0.41108(8) 0.0325(5) Uani 0.816(4) 1 d D U P A 1
H26A H 0.313607 0.667709 0.374155 0.039 Uiso 0.816(4) 1 calc R U P A 1
H26B H 0.320744 0.559405 0.411363 0.039 Uiso 0.816(4) 1 calc R U P A 1
O3 O 0.25033(13) 0.68307(16) 0.43863(7) 0.0273(4) Uani 0.816(4) 1 d D U P A 1
C27 C 0.16905(18) 0.64396(19) 0.41458(9) 0.0381(5) Uani 0.816(4) 1 d D . P A 1
H27A H 0.169742 0.561159 0.412363 0.046 Uiso 0.816(4) 1 calc R U P A 1
H27B H 0.159755 0.674324 0.378574 0.046 Uiso 0.816(4) 1 calc R U P A 1
C28 C 0.09702(19) 0.6809(3) 0.44615(14) 0.0453(7) Uani 0.816(4) 1 d D U P A 1
H28A H 0.102347 0.762154 0.453428 0.054 Uiso 0.816(4) 1 calc R U P A 1
H28B H 0.039828 0.667269 0.426385 0.054 Uiso 0.816(4) 1 calc R U P A 1
O4 O 0.10163(12) 0.62029(17) 0.49399(10) 0.0440(5) Uani 0.816(4) 1 d D U P A 1
C29 C 0.03374(17) 0.6508(3) 0.52588(15) 0.0616(8) Uani 0.816(4) 1 d D . P A 1
H29A H -0.023564 0.625761 0.509375 0.074 Uiso 0.816(4) 1 calc R U P A 1
H29B H 0.032050 0.733214 0.530014 0.074 Uiso 0.816(4) 1 calc R U P A 1
C30 C 0.05152(19) 0.5959(3) 0.57831(17) 0.0611(8) Uani 0.816(4) 1 d D U P A 1
H30A H 0.002245 0.609528 0.600307 0.073 Uiso 0.816(4) 1 calc R U P A 1
H30B H 0.058320 0.514060 0.573992 0.073 Uiso 0.816(4) 1 calc R U P A 1
O5 O 0.12982(15) 0.6428(2) 0.60241(10) 0.0460(5) Uani 0.816(4) 1 d D U P A 1
C31 C 0.1475(2) 0.6055(3) 0.65451(14) 0.0506(8) Uani 0.816(4) 1 d D U P A 1
H31A H 0.158082 0.523643 0.654930 0.061 Uiso 0.816(4) 1 calc R U P A 1
H31B H 0.096618 0.620985 0.674988 0.061 Uiso 0.816(4) 1 calc R U P A 1
C32 C 0.2263(3) 0.6652(3) 0.67829(12) 0.0503(9) Uani 0.816(4) 1 d D U P A 1
H32A H 0.218422 0.747182 0.674219 0.060 Uiso 0.816(4) 1 calc R U P A 1
H32B H 0.234958 0.647923 0.716176 0.060 Uiso 0.816(4) 1 calc R U P A 1
O6 O 0.30026(18) 0.6296(3) 0.65251(12) 0.0368(6) Uani 0.816(4) 1 d D U P A 1
C33 C 0.3808(3) 0.6735(3) 0.67595(12) 0.0435(8) Uani 0.816(4) 1 d D U P A 1
H33A H 0.387899 0.652704 0.713495 0.052 Uiso 0.816(4) 1 calc R U P A 1
H33B H 0.380654 0.756280 0.673372 0.052 Uiso 0.816(4) 1 calc R U P A 1
C34 C 0.4542(2) 0.6266(3) 0.64808(13) 0.0381(8) Uani 0.816(4) 1 d D U P A 1
H34A H 0.510819 0.650734 0.665786 0.046 Uiso 0.816(4) 1 calc R U P A 1
H34B H 0.451911 0.543706 0.648728 0.046 Uiso 0.816(4) 1 calc R U P A 1
O7 O 0.4470(2) 0.6652(3) 0.59524(9) 0.0307(5) Uani 0.816(4) 1 d D U P A 1
C35 C 0.51209(14) 0.6169(2) 0.56528(12) 0.0363(5) Uani 0.816(4) 1 d D U P A 1
H35A H 0.504638 0.534497 0.563759 0.044 Uiso 0.816(4) 1 calc R U P A 1
H35B H 0.571123 0.633398 0.582049 0.044 Uiso 0.816(4) 1 calc R U P A 1
C36 C 0.50327(16) 0.6642(2) 0.51146(13) 0.0346(6) Uani 0.816(4) 1 d D U P A 1
H36A H 0.509662 0.746685 0.513057 0.041 Uiso 0.816(4) 1 calc R U P A 1
H36B H 0.549879 0.633798 0.490820 0.041 Uiso 0.816(4) 1 calc R U P A 1
O2' O 0.3890(6) 0.6468(8) 0.4714(4) 0.037(2) Uani 0.184(4) 1 d D U P A 2
C25' C 0.3572(10) 0.6859(10) 0.4220(4) 0.039(2) Uani 0.184(4) 1 d D U P A 2
H25C H 0.396948 0.662072 0.395405 0.046 Uiso 0.184(4) 1 calc R U P A 2
H25D H 0.355318 0.768824 0.422254 0.046 Uiso 0.184(4) 1 calc R U P A 2
C26' C 0.2683(11) 0.6410(10) 0.4083(4) 0.049(3) Uani 0.184(4) 1 d D . P A 2
H26C H 0.247997 0.664132 0.372210 0.059 Uiso 0.184(4) 1 calc R U P A 2
H26D H 0.269802 0.558099 0.409458 0.059 Uiso 0.184(4) 1 calc R U P A 2
O3' O 0.2101(7) 0.6814(7) 0.4438(3) 0.039(2) Uani 0.184(4) 1 d D U P A 2
C27' C 0.1254(9) 0.6385(12) 0.4317(5) 0.048(3) Uani 0.184(4) 1 d D U P A 2
H27C H 0.127466 0.555635 0.430489 0.058 Uiso 0.184(4) 1 calc R U P A 2
H27D H 0.101959 0.666028 0.396903 0.058 Uiso 0.184(4) 1 calc R U P A 2
C28' C 0.0674(8) 0.6753(11) 0.4725(6) 0.059(4) Uani 0.184(4) 1 d D . P A 2
H28C H 0.072408 0.757356 0.477570 0.071 Uiso 0.184(4) 1 calc R U P A 2
H28D H 0.005719 0.657475 0.461163 0.071 Uiso 0.184(4) 1 calc R U P A 2
O4' O 0.0921(5) 0.6200(8) 0.5201(4) 0.0407(19) Uani 0.184(4) 1 d D U P A 2
C29' C 0.0356(7) 0.6450(14) 0.5592(6) 0.056(3) Uani 0.184(4) 1 d D U P A 2
H29C H -0.023123 0.613026 0.549485 0.067 Uiso 0.184(4) 1 calc R U P A 2
H29D H 0.029453 0.727194 0.562460 0.067 Uiso 0.184(4) 1 calc R U P A 2
C30' C 0.0717(7) 0.5970(11) 0.6100(6) 0.052(3) Uani 0.184(4) 1 d D . P A 2
H30C H 0.029332 0.607316 0.636879 0.062 Uiso 0.184(4) 1 calc R U P A 2
H30D H 0.082287 0.515723 0.606039 0.062 Uiso 0.184(4) 1 calc R U P A 2
O5' O 0.1504(6) 0.6518(8) 0.6255(4) 0.0353(19) Uani 0.184(4) 1 d D U P A 2
C31' C 0.1847(9) 0.6180(12) 0.6756(5) 0.041(3) Uani 0.184(4) 1 d D U P A 2
H31C H 0.192353 0.535655 0.676493 0.049 Uiso 0.184(4) 1 calc R U P A 2
H31D H 0.143708 0.638771 0.702064 0.049 Uiso 0.184(4) 1 calc R U P A 2
C32' C 0.2718(9) 0.6747(11) 0.6883(5) 0.043(3) Uani 0.184(4) 1 d D U P A 2
H32C H 0.264626 0.757046 0.685818 0.051 Uiso 0.184(4) 1 calc R U P A 2
H32D H 0.294631 0.655893 0.724461 0.051 Uiso 0.184(4) 1 calc R U P A 2
O6' O 0.3307(6) 0.6385(15) 0.6527(5) 0.030(2) Uani 0.184(4) 1 d D U P A 2
C33' C 0.4186(9) 0.6662(11) 0.6653(5) 0.034(3) Uani 0.184(4) 1 d D U P A 2
H33C H 0.437624 0.636409 0.700499 0.041 Uiso 0.184(4) 1 calc R U P A 2
H33D H 0.425076 0.748713 0.666419 0.041 Uiso 0.184(4) 1 calc R U P A 2
C34' C 0.4743(8) 0.6197(12) 0.6266(5) 0.037(3) Uani 0.184(4) 1 d D U P A 2
H34C H 0.536564 0.635756 0.637342 0.045 Uiso 0.184(4) 1 calc R U P A 2
H34D H 0.466786 0.537374 0.624633 0.045 Uiso 0.184(4) 1 calc R U P A 2
O7' O 0.4514(7) 0.6676(12) 0.5771(4) 0.027(2) Uani 0.184(4) 1 d D U P A 2
C35' C 0.5062(7) 0.6366(10) 0.5377(6) 0.035(2) Uani 0.184(4) 1 d D U P A 2
H35C H 0.507153 0.554014 0.534291 0.043 Uiso 0.184(4) 1 calc R U P A 2
H35D H 0.566750 0.662416 0.547413 0.043 Uiso 0.184(4) 1 calc R U P A 2
C36' C 0.4739(7) 0.6870(11) 0.4876(5) 0.046(3) Uani 0.184(4) 1 d D U P A 2
H36C H 0.472127 0.769479 0.491348 0.056 Uiso 0.184(4) 1 calc R U P A 2
H36D H 0.514477 0.668716 0.460583 0.056 Uiso 0.184(4) 1 calc R U P A 2
C43 C -0.0034(13) 0.0802(18) 0.6305(7) 0.0388(16) Uani 0.419(14) 1 d D U P B 1
D43 D -0.048719 0.025963 0.630802 0.047 Uiso 0.419(14) 1 calc R U P B 1
C44 C 0.0479(7) 0.0847(10) 0.5894(4) 0.0415(16) Uani 0.419(14) 1 d D U P B 1
D44 D 0.038656 0.033376 0.561131 0.050 Uiso 0.419(14) 1 calc R U P B 1
C45 C 0.1131(7) 0.1639(11) 0.5890(4) 0.051(3) Uani 0.419(14) 1 d D U P B 1
D45 D 0.147020 0.167954 0.559550 0.061 Uiso 0.419(14) 1 calc R U P B 1
C46 C 0.1311(7) 0.2382(10) 0.6304(5) 0.049(2) Uani 0.419(14) 1 d D U P B 1
D46 D 0.177922 0.290336 0.630244 0.058 Uiso 0.419(14) 1 calc R U P B 1
C47 C 0.0783(10) 0.2333(12) 0.6718(4) 0.0406(19) Uani 0.419(14) 1 d D U P B 1
D47 D 0.088115 0.283728 0.700358 0.049 Uiso 0.419(14) 1 calc R U P B 1
C48 C 0.0106(15) 0.1545(19) 0.6719(7) 0.0393(15) Uani 0.419(14) 1 d D U P B 1
D48 D -0.025762 0.152078 0.700266 0.047 Uiso 0.419(14) 1 calc R U P B 1
C43' C -0.0107(9) 0.0892(12) 0.6385(5) 0.0373(11) Uani 0.581(14) 1 d D U P B 2
D43' D -0.058776 0.046436 0.648826 0.045 Uiso 0.581(14) 1 calc R U P B 2
C44' C 0.0235(5) 0.0668(7) 0.5912(3) 0.0403(11) Uani 0.581(14) 1 d D U P B 2
D44' D -0.000310 0.008167 0.569315 0.048 Uiso 0.581(14) 1 calc R U P B 2
C45' C 0.0931(5) 0.1309(8) 0.5757(4) 0.0529(17) Uani 0.581(14) 1 d D U P B 2
D45' D 0.117613 0.115365 0.543503 0.063 Uiso 0.581(14) 1 calc R U P B 2
C46' C 0.1265(4) 0.2173(7) 0.6075(5) 0.059(2) Uani 0.581(14) 1 d D U P B 2
D46' D 0.171884 0.263779 0.596498 0.071 Uiso 0.581(14) 1 calc R U P B 2
C47' C 0.0928(6) 0.2349(8) 0.6554(4) 0.054(2) Uani 0.581(14) 1 d D U P B 2
D47' D 0.117891 0.291306 0.678105 0.064 Uiso 0.581(14) 1 calc R U P B 2
C48' C 0.0240(10) 0.1727(13) 0.6708(5) 0.0418(16) Uani 0.581(14) 1 d D U P B 2
D48' D 0.000592 0.187111 0.703479 0.050 Uiso 0.581(14) 1 calc R U P B 2
C37 C 0.74432(12) 0.18359(19) 0.72823(7) 0.0529(5) Uani 1 1 d . . . . .
D37 D 0.712797 0.241808 0.709815 0.063 Uiso 1 1 calc R U . . .
C38 C 0.75785(12) 0.18764(15) 0.78177(7) 0.0424(4) Uani 1 1 d . . . . .
D38 D 0.735543 0.248772 0.800415 0.051 Uiso 1 1 calc R U . . .
C39 C 0.80338(10) 0.10398(15) 0.80857(7) 0.0410(4) Uani 1 1 d . . . . .
D39 D 0.811287 0.106518 0.845743 0.049 Uiso 1 1 calc R U . . .
C40 C 0.83742(11) 0.01705(16) 0.78211(8) 0.0478(4) Uani 1 1 d . . . . .
D40 D 0.870465 -0.039440 0.800839 0.057 Uiso 1 1 calc R U . . .
C41 C 0.82406(13) 0.01100(16) 0.72860(9) 0.0535(5) Uani 1 1 d . . . . .
D41 D 0.847124 -0.050150 0.710319 0.064 Uiso 1 1 calc R U . . .
C42 C 0.77669(13) 0.0945(2) 0.70108(7) 0.0572(5) Uani 1 1 d . . . . .
D42 D 0.766677 0.090408 0.664019 0.069 Uiso 1 1 calc R U . . .


_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 N3 2.0172(10) . ?
Ni1 N4 1.9112(11) . ?
Ni1 C1 1.8586(12) . ?
Ni1 C18 1.8317(13) . ?
K1 O1 2.6203(11) . ?
K1 N4 2.7299(12) . ?
K1 O2 2.8228(18) . ?
K1 O3 2.9961(18) . ?
K1 O4 2.9388(18) . ?
K1 O5 2.981(2) . ?
K1 O6 2.927(3) . ?
K1 O7 3.086(3) . ?
K1 O2' 2.767(9) . ?
K1 O3' 2.982(8) . ?
K1 O4' 2.917(8) . ?
K1 O5' 3.170(8) . ?
K1 O6' 3.019(13) . ?
K1 O7' 3.014(12) . ?
O1 C17 1.2484(17) . ?
N1 C1 1.3629(16) . ?
N1 C2 1.3969(16) . ?
N1 C4 1.4364(15) . ?
N2 C1 1.3793(15) . ?
N2 C3 1.3860(16) . ?
N2 C13 1.4117(15) . ?
N3 C13 1.3472(16) . ?
N3 C17 1.3885(16) . ?
N4 C18 1.2313(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3431(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3907(18) . ?
C4 C9 1.3961(18) . ?
C5 C6 1.3933(18) . ?
C5 C10 1.5038(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 C8 1.390(2) . ?
C7 C11 1.5112(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3918(19) . ?
C9 C12 1.5028(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3720(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.4029(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.4391(18) . ?
C18 C19 1.4787(17) . ?
C19 C20 1.3989(19) . ?
C19 C24 1.3927(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3799(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3917(19) . ?
C24 H24 0.9500 . ?
O2 C25 1.419(3) . ?
O2 C36 1.423(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O3 1.420(3) . ?
O3 C27 1.424(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.485(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O4 1.419(3) . ?
O4 C29 1.419(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.498(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O5 1.420(4) . ?
O5 C31 1.412(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O6 1.421(4) . ?
O6 C33 1.428(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.488(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O7 1.425(3) . ?
O7 C35 1.427(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.485(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O2' C25' 1.398(11) . ?
O2' C36' 1.417(8) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' C26' 1.480(13) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C26' O3' 1.407(13) . ?
O3' C27' 1.407(13) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C27' C28' 1.490(14) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C28' O4' 1.409(13) . ?
O4' C29' 1.407(12) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C29' C30' 1.487(14) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C30' O5' 1.402(12) . ?
O5' C31' 1.407(12) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C31' C32' 1.508(14) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C32' O6' 1.399(14) . ?
O6' C33' 1.400(12) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C33' C34' 1.467(14) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C34' O7' 1.408(12) . ?
O7' C35' 1.412(12) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C35' C36' 1.466(13) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C43 D43 0.9500 . ?
C43 C44 1.363(11) . ?
C43 C48 1.385(11) . ?
C44 D44 0.9500 . ?
C44 C45 1.376(9) . ?
C45 D45 0.9500 . ?
C45 C46 1.392(9) . ?
C46 D46 0.9500 . ?
C46 C47 1.383(9) . ?
C47 D47 0.9500 . ?
C47 C48 1.401(11) . ?
C48 D48 0.9500 . ?
C43' D43' 0.9500 . ?
C43' C44' 1.384(8) . ?
C43' C48' 1.374(9) . ?
C44' D44' 0.9500 . ?
C44' C45' 1.395(7) . ?
C45' D45' 0.9500 . ?
C45' C46' 1.385(7) . ?
C46' D46' 0.9500 . ?
C46' C47' 1.383(8) . ?
C47' D47' 0.9500 . ?
C47' C48' 1.374(9) . ?
C48' D48' 0.9500 . ?
C37 D37 0.9500 . ?
C37 C38 1.370(3) . ?
C37 C42 1.383(3) . ?
C38 D38 0.9500 . ?
C38 C39 1.371(2) . ?
C39 D39 0.9500 . ?
C39 C40 1.365(3) . ?
C40 D40 0.9500 . ?
C40 C41 1.370(3) . ?
C41 D41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 D42 0.9500 . ?

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
N4 Ni1 N3 113.97(5) . . ?
C1 Ni1 N3 82.78(5) . . ?
C1 Ni1 N4 161.69(5) . . ?
C18 Ni1 N3 152.06(5) . . ?
C18 Ni1 N4 38.34(5) . . ?
C18 Ni1 C1 124.17(6) . . ?
O1 K1 N4 76.36(3) . . ?
O1 K1 O2 84.40(5) . . ?
O1 K1 O3 74.18(4) . . ?
O1 K1 O4 80.77(6) . . ?
O1 K1 O5 123.50(6) . . ?
O1 K1 O6 149.19(8) . . ?
O1 K1 O7 128.01(6) . . ?
O1 K1 O2' 80.21(19) . . ?
O1 K1 O3' 75.13(18) . . ?
O1 K1 O4' 89.58(17) . . ?
O1 K1 O5' 132.47(18) . . ?
O1 K1 O6' 149.9(3) . . ?
O1 K1 O7' 122.2(2) . . ?
N4 K1 O2 103.67(5) . . ?
N4 K1 O3 146.66(5) . . ?
N4 K1 O4 131.26(5) . . ?
N4 K1 O5 104.27(5) . . ?
N4 K1 O6 74.23(8) . . ?
N4 K1 O7 81.38(7) . . ?
N4 K1 O2' 113.5(2) . . ?
N4 K1 O3' 151.33(18) . . ?
N4 K1 O4' 124.9(2) . . ?
N4 K1 O5' 98.18(18) . . ?
N4 K1 O6' 73.5(3) . . ?
N4 K1 O7' 85.3(3) . . ?
O2 K1 O3 58.36(5) . . ?
O2 K1 O4 116.28(5) . . ?
O2 K1 O5 144.40(6) . . ?
O2 K1 O6 111.29(7) . . ?
O2 K1 O7 56.22(6) . . ?
O3 K1 O7 105.00(6) . . ?
O4 K1 O3 57.95(5) . . ?
O4 K1 O5 56.17(6) . . ?
O4 K1 O7 144.04(8) . . ?
O5 K1 O3 104.81(6) . . ?
O5 K1 O7 107.25(7) . . ?
O6 K1 O3 136.61(9) . . ?
O6 K1 O4 112.50(7) . . ?
O6 K1 O5 57.05(7) . . ?
O6 K1 O7 55.67(7) . . ?
O2' K1 O3' 58.3(2) . . ?
O2' K1 O4' 116.0(3) . . ?
O2' K1 O5' 140.2(3) . . ?
O2' K1 O6' 111.9(3) . . ?
O2' K1 O7' 58.0(2) . . ?
O3' K1 O5' 103.2(2) . . ?
O3' K1 O6' 134.9(4) . . ?
O3' K1 O7' 107.4(3) . . ?
O4' K1 O3' 58.0(2) . . ?
O4' K1 O5' 54.6(2) . . ?
O4' K1 O6' 107.7(3) . . ?
O4' K1 O7' 142.3(3) . . ?
O6' K1 O5' 53.7(2) . . ?
O7' K1 O5' 103.9(2) . . ?
O7' K1 O6' 55.3(2) . . ?
C17 O1 K1 146.88(9) . . ?
C1 N1 C2 111.83(10) . . ?
C1 N1 C4 125.68(10) . . ?
C2 N1 C4 122.47(10) . . ?
C1 N2 C3 112.38(10) . . ?
C1 N2 C13 118.03(10) . . ?
C3 N2 C13 129.58(11) . . ?
C13 N3 Ni1 112.69(8) . . ?
C13 N3 C17 118.42(10) . . ?
C17 N3 Ni1 128.61(8) . . ?
Ni1 N4 K1 123.99(5) . . ?
C18 N4 Ni1 67.34(8) . . ?
C18 N4 K1 168.42(9) . . ?
N1 C1 Ni1 143.71(9) . . ?
N1 C1 N2 102.55(10) . . ?
N2 C1 Ni1 113.52(9) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.05(11) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.20(11) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N1 118.78(11) . . ?
C5 C4 C9 122.16(12) . . ?
C9 C4 N1 118.99(11) . . ?
C4 C5 C6 117.80(12) . . ?
C4 C5 C10 121.12(12) . . ?
C6 C5 C10 121.07(12) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.05(13) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C11 121.41(14) . . ?
C8 C7 C6 118.12(12) . . ?
C8 C7 C11 120.47(14) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.02(13) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C12 121.79(12) . . ?
C8 C9 C4 117.82(12) . . ?
C8 C9 C12 120.39(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N2 112.00(10) . . ?
N3 C13 C14 126.36(12) . . ?
C14 C13 N2 121.64(11) . . ?
C13 C14 H14 122.1 . . ?
C13 C14 C15 115.81(12) . . ?
C15 C14 H14 122.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.60(12) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.34(12) . . ?
C17 C16 H16 119.3 . . ?
O1 C17 N3 120.48(12) . . ?
O1 C17 C16 122.12(12) . . ?
N3 C17 C16 117.40(12) . . ?
N4 C18 Ni1 74.33(8) . . ?
N4 C18 C19 134.19(12) . . ?
C19 C18 Ni1 151.32(10) . . ?
C20 C19 C18 119.68(11) . . ?
C24 C19 C18 121.22(12) . . ?
C24 C19 C20 119.10(12) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.53(13) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.38(13) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.56(13) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.26(13) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.17(13) . . ?
C23 C24 H24 119.9 . . ?
C25 O2 K1 120.59(13) . . ?
C25 O2 C36 111.73(19) . . ?
C36 O2 K1 123.84(15) . . ?
O2 C25 H25A 110.0 . . ?
O2 C25 H25B 110.0 . . ?
O2 C25 C26 108.63(17) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O3 C26 C25 109.59(18) . . ?
O3 C26 H26A 109.8 . . ?
O3 C26 H26B 109.8 . . ?
C26 O3 K1 102.79(12) . . ?
C26 O3 C27 110.2(2) . . ?
C27 O3 K1 106.30(13) . . ?
O3 C27 H27A 109.8 . . ?
O3 C27 H27B 109.8 . . ?
O3 C27 C28 109.26(19) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O4 C28 C27 109.2(2) . . ?
O4 C28 H28A 109.8 . . ?
O4 C28 H28B 109.8 . . ?
C28 O4 K1 117.18(15) . . ?
C28 O4 C29 112.1(2) . . ?
C29 O4 K1 120.29(17) . . ?
O4 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
O4 C29 C30 108.2(2) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
O5 C30 C29 107.7(3) . . ?
O5 C30 H30A 110.2 . . ?
O5 C30 H30B 110.2 . . ?
C30 O5 K1 107.42(18) . . ?
C31 O5 K1 107.17(16) . . ?
C31 O5 C30 112.2(2) . . ?
O5 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
O5 C31 C32 108.9(2) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O6 C32 C31 108.5(2) . . ?
O6 C32 H32A 110.0 . . ?
O6 C32 H32B 110.0 . . ?
C32 O6 K1 119.1(2) . . ?
C32 O6 C33 112.9(3) . . ?
C33 O6 K1 122.58(19) . . ?
O6 C33 H33A 109.9 . . ?
O6 C33 H33B 109.9 . . ?
O6 C33 C34 108.7(2) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O7 C34 C33 109.2(3) . . ?
O7 C34 H34A 109.8 . . ?
O7 C34 H34B 109.8 . . ?
C34 O7 K1 107.0(2) . . ?
C34 O7 C35 112.0(3) . . ?
C35 O7 K1 101.96(17) . . ?
O7 C35 H35A 109.9 . . ?
O7 C35 H35B 109.9 . . ?
O7 C35 C36 109.1(2) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O2 C36 C35 109.4(2) . . ?
O2 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C25' O2' K1 121.2(6) . . ?
C25' O2' C36' 113.5(9) . . ?
C36' O2' K1 122.1(6) . . ?
O2' C25' H25C 109.7 . . ?
O2' C25' H25D 109.7 . . ?
O2' C25' C26' 110.0(9) . . ?
H25C C25' H25D 108.2 . . ?
C26' C25' H25C 109.7 . . ?
C26' C25' H25D 109.7 . . ?
C25' C26' H26C 109.7 . . ?
C25' C26' H26D 109.7 . . ?
H26C C26' H26D 108.2 . . ?
O3' C26' C25' 109.9(8) . . ?
O3' C26' H26C 109.7 . . ?
O3' C26' H26D 109.7 . . ?
C26' O3' K1 101.0(6) . . ?
C27' O3' K1 105.3(7) . . ?
C27' O3' C26' 110.8(9) . . ?
O3' C27' H27C 109.8 . . ?
O3' C27' H27D 109.8 . . ?
O3' C27' C28' 109.3(10) . . ?
H27C C27' H27D 108.3 . . ?
C28' C27' H27C 109.8 . . ?
C28' C27' H27D 109.8 . . ?
C27' C28' H28C 109.8 . . ?
C27' C28' H28D 109.8 . . ?
H28C C28' H28D 108.2 . . ?
O4' C28' C27' 109.4(8) . . ?
O4' C28' H28C 109.8 . . ?
O4' C28' H28D 109.8 . . ?
C28' O4' K1 117.5(7) . . ?
C29' O4' K1 123.7(7) . . ?
C29' O4' C28' 112.1(9) . . ?
O4' C29' H29C 109.8 . . ?
O4' C29' H29D 109.8 . . ?
O4' C29' C30' 109.4(10) . . ?
H29C C29' H29D 108.2 . . ?
C30' C29' H29C 109.8 . . ?
C30' C29' H29D 109.8 . . ?
C29' C30' H30C 110.0 . . ?
C29' C30' H30D 110.0 . . ?
H30C C30' H30D 108.3 . . ?
O5' C30' C29' 108.7(10) . . ?
O5' C30' H30C 110.0 . . ?
O5' C30' H30D 110.0 . . ?
C30' O5' K1 102.4(6) . . ?
C30' O5' C31' 112.1(10) . . ?
C31' O5' K1 108.5(6) . . ?
O5' C31' H31C 109.9 . . ?
O5' C31' H31D 109.9 . . ?
O5' C31' C32' 109.1(9) . . ?
H31C C31' H31D 108.3 . . ?
C32' C31' H31C 109.9 . . ?
C32' C31' H31D 109.9 . . ?
C31' C32' H32C 109.9 . . ?
C31' C32' H32D 109.9 . . ?
H32C C32' H32D 108.3 . . ?
O6' C32' C31' 109.1(10) . . ?
O6' C32' H32C 109.9 . . ?
O6' C32' H32D 109.9 . . ?
C32' O6' K1 123.9(7) . . ?
C32' O6' C33' 115.8(12) . . ?
C33' O6' K1 118.1(8) . . ?
O6' C33' H33C 109.5 . . ?
O6' C33' H33D 109.5 . . ?
O6' C33' C34' 110.8(10) . . ?
H33C C33' H33D 108.1 . . ?
C34' C33' H33C 109.5 . . ?
C34' C33' H33D 109.5 . . ?
C33' C34' H34C 109.7 . . ?
C33' C34' H34D 109.7 . . ?
H34C C34' H34D 108.2 . . ?
O7' C34' C33' 109.7(10) . . ?
O7' C34' H34C 109.7 . . ?
O7' C34' H34D 109.7 . . ?
C34' O7' K1 104.8(8) . . ?
C34' O7' C35' 114.6(12) . . ?
C35' O7' K1 104.1(7) . . ?
O7' C35' H35C 109.7 . . ?
O7' C35' H35D 109.7 . . ?
O7' C35' C36' 109.8(9) . . ?
H35C C35' H35D 108.2 . . ?
C36' C35' H35C 109.7 . . ?
C36' C35' H35D 109.7 . . ?
O2' C36' C35' 110.9(9) . . ?
O2' C36' H36C 109.5 . . ?
O2' C36' H36D 109.5 . . ?
C35' C36' H36C 109.5 . . ?
C35' C36' H36D 109.5 . . ?
H36C C36' H36D 108.1 . . ?
C44 C43 D43 120.0 . . ?
C44 C43 C48 120.1(11) . . ?
C48 C43 D43 120.0 . . ?
C43 C44 D44 120.1 . . ?
C43 C44 C45 119.7(9) . . ?
C45 C44 D44 120.1 . . ?
C44 C45 D45 118.9 . . ?
C44 C45 C46 122.2(9) . . ?
C46 C45 D45 118.9 . . ?
C45 C46 D46 121.2 . . ?
C47 C46 C45 117.6(9) . . ?
C47 C46 D46 121.2 . . ?
C46 C47 D47 119.7 . . ?
C46 C47 C48 120.5(11) . . ?
C48 C47 D47 119.7 . . ?
C43 C48 C47 119.9(12) . . ?
C43 C48 D48 120.1 . . ?
C47 C48 D48 120.0 . . ?
C44' C43' D43' 119.6 . . ?
C48' C43' D43' 119.6 . . ?
C48' C43' C44' 120.8(8) . . ?
C43' C44' D44' 120.2 . . ?
C43' C44' C45' 119.5(7) . . ?
C45' C44' D44' 120.2 . . ?
C44' C45' D45' 120.1 . . ?
C46' C45' C44' 119.8(8) . . ?
C46' C45' D45' 120.1 . . ?
C45' C46' D46' 120.4 . . ?
C47' C46' C45' 119.2(7) . . ?
C47' C46' D46' 120.4 . . ?
C46' C47' D47' 119.3 . . ?
C48' C47' C46' 121.4(7) . . ?
C48' C47' D47' 119.3 . . ?
C43' C48' D48' 120.4 . . ?
C47' C48' C43' 119.2(8) . . ?
C47' C48' D48' 120.4 . . ?
C38 C37 D37 120.1 . . ?
C38 C37 C42 119.83(18) . . ?
C42 C37 D37 120.1 . . ?
C37 C38 D38 119.8 . . ?
C37 C38 C39 120.37(17) . . ?
C39 C38 D38 119.8 . . ?
C38 C39 D39 119.8 . . ?
C40 C39 C38 120.32(17) . . ?
C40 C39 D39 119.8 . . ?
C39 C40 D40 119.9 . . ?
C39 C40 C41 120.20(17) . . ?
C41 C40 D40 119.9 . . ?
C40 C41 D41 120.0 . . ?
C40 C41 C42 119.93(17) . . ?
C42 C41 D41 120.0 . . ?
C37 C42 C41 119.32(17) . . ?
C37 C42 D42 120.3 . . ?
C41 C42 D42 120.3 . . ?

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 N3 C13 N2 -8.51(12) . . . . ?
Ni1 N3 C13 C14 171.41(11) . . . . ?
Ni1 N3 C17 O1 9.74(19) . . . . ?
Ni1 N3 C17 C16 -170.89(9) . . . . ?
Ni1 N4 C18 C19 -176.39(17) . . . . ?
Ni1 C18 C19 C20 -141.96(17) . . . . ?
Ni1 C18 C19 C24 37.6(3) . . . . ?
K1 O1 C17 N3 -47.7(2) . . . . ?
K1 O1 C17 C16 133.00(14) . . . . ?
K1 N4 C18 Ni1 -168.6(5) . . . . ?
K1 N4 C18 C19 15.0(6) . . . . ?
K1 O2 C25 C26 -26.8(2) . . . . ?
K1 O2 C36 C35 18.3(3) . . . . ?
K1 O3 C27 C28 65.35(19) . . . . ?
K1 O4 C29 C30 -27.7(3) . . . . ?
K1 O5 C31 C32 66.8(2) . . . . ?
K1 O6 C33 C34 -29.3(4) . . . . ?
K1 O7 C35 C36 68.3(2) . . . . ?
K1 O2' C25' C26' -19.6(12) . . . . ?
K1 O2' C36' C35' 24.5(12) . . . . ?
K1 O3' C27' C28' 66.9(10) . . . . ?
K1 O4' C29' C30' -22.0(15) . . . . ?
K1 O5' C31' C32' 64.2(11) . . . . ?
K1 O6' C33' C34' -18.5(15) . . . . ?
K1 O7' C35' C36' 63.5(10) . . . . ?
N1 C2 C3 N2 0.20(15) . . . . ?
N1 C4 C5 C6 175.03(11) . . . . ?
N1 C4 C5 C10 -5.97(18) . . . . ?
N1 C4 C9 C8 -175.16(11) . . . . ?
N1 C4 C9 C12 5.68(19) . . . . ?
N2 C13 C14 C15 -178.64(12) . . . . ?
N3 Ni1 C1 N1 179.17(16) . . . . ?
N3 Ni1 C1 N2 -7.46(9) . . . . ?
N3 Ni1 C18 N4 -9.60(15) . . . . ?
N3 Ni1 C18 C19 165.00(16) . . . . ?
N3 C13 C14 C15 1.5(2) . . . . ?
N4 Ni1 C1 N1 -23.8(3) . . . . ?
N4 Ni1 C1 N2 149.59(14) . . . . ?
N4 Ni1 C18 C19 174.6(3) . . . . ?
N4 C18 C19 C20 30.8(2) . . . . ?
N4 C18 C19 C24 -149.64(16) . . . . ?
C1 Ni1 C18 N4 -172.48(8) . . . . ?
C1 Ni1 C18 C19 2.1(2) . . . . ?
C1 N1 C2 C3 -0.31(16) . . . . ?
C1 N1 C4 C5 81.83(16) . . . . ?
C1 N1 C4 C9 -101.16(15) . . . . ?
C1 N2 C3 C2 -0.03(16) . . . . ?
C1 N2 C13 N3 2.67(15) . . . . ?
C1 N2 C13 C14 -177.25(12) . . . . ?
C2 N1 C1 Ni1 174.05(13) . . . . ?
C2 N1 C1 N2 0.28(13) . . . . ?
C2 N1 C4 C5 -96.07(15) . . . . ?
C2 N1 C4 C9 80.95(16) . . . . ?
C3 N2 C1 Ni1 -176.14(9) . . . . ?
C3 N2 C1 N1 -0.15(14) . . . . ?
C3 N2 C13 N3 -175.87(12) . . . . ?
C3 N2 C13 C14 4.2(2) . . . . ?
C4 N1 C1 Ni1 -4.0(2) . . . . ?
C4 N1 C1 N2 -177.81(11) . . . . ?
C4 N1 C2 C3 177.85(12) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C5 C4 C9 C8 1.75(19) . . . . ?
C5 C4 C9 C12 -177.41(13) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C11 179.43(14) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C8 C9 C4 -0.5(2) . . . . ?
C7 C8 C9 C12 178.67(13) . . . . ?
C9 C4 C5 C6 -1.88(19) . . . . ?
C9 C4 C5 C10 177.12(12) . . . . ?
C10 C5 C6 C7 -178.21(13) . . . . ?
C11 C7 C8 C9 -179.58(14) . . . . ?
C13 N2 C1 Ni1 5.08(14) . . . . ?
C13 N2 C1 N1 -178.93(10) . . . . ?
C13 N2 C3 C2 178.58(12) . . . . ?
C13 N3 C17 O1 -176.71(12) . . . . ?
C13 N3 C17 C16 2.66(18) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C16 C17 O1 178.50(14) . . . . ?
C15 C16 C17 N3 -0.9(2) . . . . ?
C17 N3 C13 N2 176.96(10) . . . . ?
C17 N3 C13 C14 -3.13(19) . . . . ?
C18 Ni1 C1 N1 -8.82(18) . . . . ?
C18 Ni1 C1 N2 164.55(8) . . . . ?
C18 C19 C20 C21 179.54(12) . . . . ?
C18 C19 C24 C23 -179.65(12) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 C24 C23 -0.1(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
C22 C23 C24 C19 0.4(2) . . . . ?
C24 C19 C20 C21 0.0(2) . . . . ?
O2 C25 C26 O3 67.0(2) . . . . ?
C25 O2 C36 C35 176.20(19) . . . . ?
C25 C26 O3 K1 -67.55(18) . . . . ?
C25 C26 O3 C27 179.46(17) . . . . ?
C26 O3 C27 C28 176.06(19) . . . . ?
O3 C27 C28 O4 -70.5(3) . . . . ?
C27 C28 O4 K1 35.5(3) . . . . ?
C27 C28 O4 C29 -179.3(2) . . . . ?
C28 O4 C29 C30 -171.7(3) . . . . ?
O4 C29 C30 O5 65.4(3) . . . . ?
C29 C30 O5 K1 -68.8(3) . . . . ?
C29 C30 O5 C31 173.6(2) . . . . ?
C30 O5 C31 C32 -175.5(2) . . . . ?
O5 C31 C32 O6 -67.3(3) . . . . ?
C31 C32 O6 K1 31.2(4) . . . . ?
C31 C32 O6 C33 -174.0(3) . . . . ?
C32 O6 C33 C34 177.0(3) . . . . ?
O6 C33 C34 O7 64.5(4) . . . . ?
C33 C34 O7 K1 -65.0(3) . . . . ?
C33 C34 O7 C35 -175.9(3) . . . . ?
C34 O7 C35 C36 -177.6(2) . . . . ?
O7 C35 C36 O2 -62.1(3) . . . . ?
C36 O2 C25 C26 174.41(18) . . . . ?
O2' C25' C26' O3' 63.7(12) . . . . ?
C25' O2' C36' C35' -175.8(9) . . . . ?
C25' C26' O3' K1 -68.1(9) . . . . ?
C25' C26' O3' C27' -179.3(9) . . . . ?
C26' O3' C27' C28' 175.3(10) . . . . ?
O3' C27' C28' O4' -69.7(13) . . . . ?
C27' C28' O4' K1 32.1(12) . . . . ?
C27' C28' O4' C29' -175.6(11) . . . . ?
C28' O4' C29' C30' -172.4(10) . . . . ?
O4' C29' C30' O5' 65.5(13) . . . . ?
C29' C30' O5' K1 -69.3(9) . . . . ?
C29' C30' O5' C31' 174.7(10) . . . . ?
C30' O5' C31' C32' 176.5(10) . . . . ?
O5' C31' C32' O6' -63.6(14) . . . . ?
C31' C32' O6' K1 29.1(16) . . . . ?
C31' C32' O6' C33' -167.9(12) . . . . ?
C32' O6' C33' C34' 177.5(13) . . . . ?
O6' C33' C34' O7' 63.1(15) . . . . ?
C33' C34' O7' K1 -72.1(11) . . . . ?
C33' C34' O7' C35' 174.5(11) . . . . ?
C34' O7' C35' C36' 177.4(11) . . . . ?
O7' C35' C36' O2' -62.5(13) . . . . ?
C36' O2' C25' C26' -179.5(9) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C43 C48 C47 -1(4) . . . . ?
C44 C45 C46 C47 -2.6(18) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C43 1(4) . . . . ?
C48 C43 C44 C45 0(3) . . . . ?
C43' C44' C45' C46' -1.0(16) . . . . ?
C44' C43' C48' C47' 1(3) . . . . ?
C44' C45' C46' C47' 3.2(14) . . . . ?
C45' C46' C47' C48' -3.6(18) . . . . ?
C46' C47' C48' C43' 2(3) . . . . ?
C48' C43' C44' C45' -1(2) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C38 C37 C42 C41 -1.1(3) . . . . ?
C38 C39 C40 C41 -2.0(3) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C40 C41 C42 C37 0.7(3) . . . . ?
C42 C37 C38 C39 0.1(3) . . . . ?

_olex2_submission_original_sample_id kenaak15
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.843
