#------------------------------------------------------------------------------
#$Date: 2023-10-21 00:56:30 +0300 (Sat, 21 Oct 2023) $
#$Revision: 287056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132237
loop_
_publ_author_name
'Afandiyeva, Medina'
'Wu, Xijue'
'Brennessel, William W.'
'Kadam, Abhishek A.'
'Kennedy, C. Rose'
_publ_section_title
;
 Secondary-Sphere Preorganization Enables Nickel-Catalyzed Nitrile
 Hydroboration
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04229D
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.01330(10)
_cell_length_b                   10.92400(10)
_cell_length_c                   25.6552(2)
_cell_measurement_reflns_used    39343
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.7870
_cell_measurement_theta_min      3.4900
_cell_volume                     4155.63(6)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.333
_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
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.050
_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_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0351
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8134
_reflns_number_total             8958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04229d2.cif
_cod_data_source_block           kenma12
_cod_original_cell_volume        4155.62(6)
_cod_database_code               7132237
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.768
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34693(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 . . .
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'
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_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_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) . . . . ?
