#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:18:46 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715643.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_7715643
loop_
_publ_author_name
'Borys, Andryj M.'
'Vedani, Luca'
'Hevia, Eva'
_publ_section_title
;
 The coordination of alkali-metal nickelates to organic π-systems:
 synthetic, structural and spectroscopic insights.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8382
_journal_page_last               8390
_journal_paper_doi               10.1039/d4dt00889h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H28 K2 Ni O'
_chemical_formula_sum            'C30 H28 K2 Ni O'
_chemical_formula_weight         541.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21T11:38:34-00:00
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8253(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.46834(19)
_cell_length_b                   9.88563(16)
_cell_length_c                   20.5241(3)
_cell_measurement_reflns_used    38808
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      32.257
_cell_measurement_theta_min      2.274
_cell_volume                     2524.11(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -37.00  30.00   0.50    3.00    --  -21.50 -81.00  71.00  134
  2  ω    -73.00  41.00   0.50    3.00    --  -21.50  81.00-166.00  228
  3  ω    -24.00  40.00   0.50    3.00    --   27.11  81.00-166.00  128
  4  ω    -38.00  79.00   0.50    3.00    --   27.11 -81.00  71.00  234
  5  ω   -122.00 -42.00   0.50    3.00    --  -21.50-178.00  60.00  160
  6  ω   -122.00 -42.00   0.50    3.00    --  -21.50-178.00-120.00  160
  7  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00 150.00  198
  8  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00 -30.00  198
  9  ω    -71.00  28.00   0.50    3.00    --   27.11 -19.00-180.00  198
 10  ω    -60.00  67.00   0.50    3.00    --   27.11 -57.00 150.00  254
 11  ω    -18.00  89.00   0.50    3.00    --   27.11 -99.00 -60.00  214
 12  ω    -18.00  89.00   0.50    3.00    --   27.11 -99.00   0.00  214
 13  ω    -66.00  45.00   0.50    3.00    --   27.11 -38.00 -90.00  222
 14  ω    -18.00  40.00   0.50    3.00    --  -21.50 -99.00 -30.00  116
 15  ω    -13.00 113.00   0.50    3.00    --   27.11  57.00 -60.00  252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298506
_diffrn_orient_matrix_UB_12      0.046551
_diffrn_orient_matrix_UB_13      -0.0203056
_diffrn_orient_matrix_UB_21      0.0151028
_diffrn_orient_matrix_UB_22      0.0530937
_diffrn_orient_matrix_UB_23      0.0219963
_diffrn_orient_matrix_UB_31      0.0461597
_diffrn_orient_matrix_UB_32      0.0126897
_diffrn_orient_matrix_UB_33      -0.0174489
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23178
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         23178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+0.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0
_reflns_number_gt                15762
_reflns_number_total             23178
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
        Component 2 rotated by -179.9272°
        around [-0.00 -0.00 1.00] (reciprocal) or [0.11 0.00 0.99] (direct)
        Component 3 rotated by -162.9797°
        around [-0.11 -0.01 0.99] (reciprocal) or [-0.20 -0.05 0.98] (direct)
;
_cod_data_source_file            d4dt00889h2.cif
_cod_data_source_block           23EH179_AMB-1147
_cod_depositor_comments
'Adding full bibliography for 7715639--7715655.cif.'
_cod_database_code               7715643
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.887
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.698
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
        1. Twinned data refinement
 Scales: 0.4890(9)
 0.4870(9) 0.02401(17)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
        3.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
        3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C29(H29A,H29B), C27(H27A,H27B), C28(H28A,H28B)
        3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C6(H6), C7(H7), C16(H16), C22(H22), C26(H26), C10(H10),
 C25(H25), C17(H17), C5(H5), C11(H11), C4(H4), C24(H24), C23(H23), C12(H12),
 C18(H18), C13(H13)
;
loop_
_symmetry_equiv_pos_as_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 0.41276(3) 0.31462(4) 0.75927(2) 0.01633(9) Uani 1 1 d . . . . .
K1 K 0.47517(5) 0.60288(6) 0.82368(3) 0.02044(13) Uani 1 1 d . . . . .
K2 K 0.22128(5) 0.57481(7) 0.65418(3) 0.02198(14) Uani 1 1 d . . . . .
O1 O 0.05101(19) 0.6469(3) 0.56971(12) 0.0311(5) Uani 1 1 d . . . . .
C20 C 0.6473(2) 0.3512(3) 0.73971(15) 0.0184(5) Uani 1 1 d . . . . .
H20 H 0.625781 0.343409 0.694589 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1799(2) 0.3404(3) 0.75889(15) 0.0172(5) Uani 1 1 d . . . . .
C19 C 0.7562(2) 0.3739(3) 0.75702(16) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.805936 0.378605 0.723971 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5671(2) 0.3391(3) 0.78494(15) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.2680(2) 0.2484(3) 0.77580(16) 0.0200(6) Uani 1 1 d . . . . .
H2 H 0.253889 0.152198 0.762872 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3996(2) 0.3593(3) 0.66675(15) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.3308(2) 0.2655(3) 0.83711(16) 0.0204(6) Uani 1 1 d . . . . .
H1 H 0.353314 0.181767 0.861736 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2434(2) 0.4908(3) 0.85110(14) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.0079(2) 0.5194(3) 0.72483(15) 0.0207(6) Uani 1 1 d . . . . .
H6 H -0.049943 0.579439 0.71379 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0806(2) 0.5476(3) 0.77697(15) 0.0188(5) Uani 1 1 d . . . . .
H7 H 0.071282 0.627647 0.801606 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6100(2) 0.3501(3) 0.85076(15) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.562254 0.337852 0.884437 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1675(2) 0.4621(3) 0.79470(14) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.4490(2) 0.4758(3) 0.64120(15) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.498295 0.525226 0.669322 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3303(2) 0.2906(3) 0.61968(16) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.295198 0.210885 0.63289 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2445(2) 0.6157(3) 0.88376(15) 0.0213(6) Uani 1 1 d . . . . .
H10 H 0.199854 0.686811 0.8665 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3113(3) 0.3339(4) 0.55519(17) 0.0279(7) Uani 1 1 d . . . . .
H25 H 0.264983 0.283019 0.525851 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3156(2) 0.3866(3) 0.87450(15) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.7179(2) 0.3778(3) 0.86922(16) 0.0231(6) Uani 1 1 d . . . . .
H17 H 0.7404 0.388548 0.914068 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0207(2) 0.4014(3) 0.68857(16) 0.0222(6) Uani 1 1 d . . . . .
H5 H -0.027993 0.381675 0.652216 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3088(3) 0.6383(4) 0.94042(16) 0.0277(7) Uani 1 1 d . . . . .
H11 H 0.311098 0.724941 0.960507 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1044(2) 0.3132(3) 0.70568(15) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.111399 0.232504 0.681152 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3596(3) 0.4510(4) 0.53359(17) 0.0291(7) Uani 1 1 d . . . . .
H24 H 0.345379 0.482099 0.490065 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4292(2) 0.5217(3) 0.57720(16) 0.0256(6) Uani 1 1 d . . . . .
H23 H 0.463414 0.601508 0.563321 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3701(2) 0.5315(4) 0.96750(16) 0.0289(7) Uani 1 1 d . . . . .
H12 H 0.410252 0.543648 1.008067 0.035 Uiso 1 1 calc R U . . .
C30 C -0.0410(3) 0.7263(4) 0.58483(17) 0.0290(7) Uani 1 1 d . . . . .
H30A H -0.032401 0.761318 0.630072 0.035 Uiso 1 1 calc R U . . .
H30B H -0.107552 0.671524 0.580022 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7923(2) 0.3895(3) 0.82191(16) 0.0225(6) Uani 1 1 d . . . . .
H18 H 0.865816 0.40765 0.83378 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3728(2) 0.4091(3) 0.93596(15) 0.0240(6) Uani 1 1 d . . . . .
H13 H 0.414051 0.337437 0.955696 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0452(3) 0.8412(4) 0.53615(18) 0.0322(7) Uani 1 1 d . . . . .
H29A H 0.004239 0.915369 0.550628 0.039 Uiso 1 1 calc R U . . .
H29B H -0.118926 0.877656 0.528751 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0718(3) 0.6683(4) 0.50261(18) 0.0367(8) Uani 1 1 d . . . . .
H27A H 0.063669 0.582393 0.477988 0.044 Uiso 1 1 calc R U . . .
H27B H 0.145988 0.701915 0.499309 0.044 Uiso 1 1 calc R U . . .
C28 C -0.0082(3) 0.7714(4) 0.47491(18) 0.0366(8) Uani 1 1 d . . . . .
H28A H -0.069223 0.727167 0.449941 0.044 Uiso 1 1 calc R U . . .
H28B H 0.026168 0.836566 0.446183 0.044 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0522
-1 1 -1 0.0675
-1 0 1 0.0868
1 0 -1 0.0578
0 1 -1 0.0596
-1 1 0 0.0699
1 -1 0 0.0469
0 -1 1 0.0512
-1 1 1 0.0701
1 -1 -1 0.0469
0 -1 0 0.0559
0 1 0 0.0578
1 1 -1 0.0528
-1 -1 1 0.0772
0 1 1 0.059
0 -1 -1 0.0514
-1 -1 0 0.0594
1 1 0 0.054
1 1 1 0.0587
-1 -1 -1 0.0604
0 0 1 0.1013
0 0 -1 0.0766
1 0 1 0.0629
-1 0 -1 0.0774
1 0 0 0.0612
-1 0 0 0.087
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
K1 Ni1 K1 136.133(14) 2_646 . ?
C15 Ni1 K1 64.97(8) . . ?
C15 Ni1 K1 76.22(9) . 2_646 ?
C15 Ni1 C1 110.80(13) . . ?
C2 Ni1 K1 108.84(9) . 2_646 ?
C2 Ni1 K1 115.02(9) . . ?
C2 Ni1 C15 151.87(13) . . ?
C2 Ni1 C1 42.59(13) . . ?
C21 Ni1 K1 68.17(8) . 2_646 ?
C21 Ni1 K1 101.67(9) . . ?
C21 Ni1 C15 104.46(12) . . ?
C21 Ni1 C2 102.98(12) . . ?
C21 Ni1 C1 144.60(12) . . ?
C1 Ni1 K1 123.09(9) . 2_646 ?
C1 Ni1 K1 90.54(9) . . ?
Ni1 K1 Ni1 118.67(2) 2_656 . ?
Ni1 K1 C20 57.69(5) 2_656 2_656 ?
Ni1 K1 C15 109.36(6) . 2_656 ?
Ni1 K1 C15 36.22(5) 2_656 2_656 ?
Ni1 K1 C9 141.55(6) 2_656 . ?
Ni1 K1 C26 56.59(6) 2_656 2_656 ?
Ni1 K1 C10 129.43(6) 2_656 . ?
Ni1 K1 C14 164.22(6) 2_656 . ?
Ni1 K1 C11 104.28(7) . . ?
Ni1 K1 C11 131.24(7) 2_656 . ?
C20 K1 Ni1 115.25(6) 2_656 . ?
C20 K1 C15 25.54(7) 2_656 2_656 ?
C20 K1 C9 85.58(7) 2_656 . ?
C20 K1 C26 91.89(8) 2_656 2_656 ?
C20 K1 C10 72.74(8) 2_656 . ?
C20 K1 C14 111.67(7) 2_656 . ?
C20 K1 C11 84.57(8) 2_656 . ?
C15 K1 Ni1 36.96(6) . . ?
C15 K1 Ni1 104.46(6) . 2_656 ?
C15 K1 C20 139.64(9) . 2_656 ?
C15 K1 C15 119.62(3) . 2_656 ?
C15 K1 C9 96.47(8) . . ?
C15 K1 C16 27.34(8) . . ?
C15 K1 C26 107.95(8) . 2_656 ?
C15 K1 C10 120.57(8) . . ?
C15 K1 C14 75.92(8) . . ?
C15 K1 C11 124.07(9) . . ?
C15 K1 C11 109.99(8) 2_656 . ?
C21 K1 Ni1 37.36(6) 2_656 2_656 ?
C21 K1 Ni1 153.31(6) 2_656 . ?
C21 K1 C20 66.34(8) 2_656 2_656 ?
C21 K1 C15 59.55(8) 2_656 2_656 ?
C21 K1 C15 123.62(8) 2_656 . ?
C21 K1 C9 139.81(8) 2_656 . ?
C21 K1 C16 113.96(8) 2_656 . ?
C21 K1 C26 26.27(8) 2_656 2_656 ?
C21 K1 C10 114.89(8) 2_656 . ?
C21 K1 C14 153.83(8) 2_656 . ?
C21 K1 C11 102.40(9) 2_656 . ?
C9 K1 Ni1 64.28(5) . . ?
C9 K1 C15 105.33(7) . 2_656 ?
C9 K1 C26 144.19(8) . 2_656 ?
C9 K1 C10 25.41(7) . . ?
C9 K1 C11 44.26(8) . . ?
C16 K1 Ni1 113.09(6) . 2_656 ?
C16 K1 Ni1 57.51(6) . . ?
C16 K1 C20 165.71(8) . 2_656 ?
C16 K1 C15 141.13(8) . 2_656 ?
C16 K1 C9 100.33(8) . . ?
C16 K1 C26 90.78(8) . 2_656 ?
C16 K1 C10 117.48(8) . . ?
C16 K1 C14 74.66(8) . . ?
C16 K1 C11 108.79(9) . . ?
C26 K1 Ni1 144.87(6) 2_656 . ?
C26 K1 C15 85.23(8) 2_656 2_656 ?
C26 K1 C11 99.93(8) 2_656 . ?
C10 K1 Ni1 89.69(6) . . ?
C10 K1 C15 97.29(8) . 2_656 ?
C10 K1 C26 120.88(8) . 2_656 ?
C10 K1 C11 24.58(8) . . ?
C14 K1 Ni1 52.62(6) . . ?
C14 K1 C15 129.73(8) . 2_656 ?
C14 K1 C9 26.12(7) . . ?
C14 K1 C26 138.79(8) . 2_656 ?
C14 K1 C10 45.25(8) . . ?
C14 K1 C11 52.23(8) . . ?
O1 K2 C21 139.18(8) . . ?
O1 K2 C6 72.28(8) . . ?
O1 K2 C7 94.49(7) . . ?
O1 K2 C8 117.35(7) . . ?
O1 K2 C22 135.89(8) . . ?
O1 K2 C26 114.07(8) . . ?
O1 K2 C17 80.79(8) . 2_656 ?
O1 K2 C5 71.97(8) . . ?
O1 K2 C4 93.94(8) . . ?
O1 K2 C23 110.62(8) . . ?
O1 K2 C18 78.18(8) . 2_656 ?
C21 K2 C6 117.83(8) . . ?
C21 K2 C7 108.00(8) . . ?
C21 K2 C8 82.95(7) . . ?
C21 K2 C26 26.01(8) . . ?
C21 K2 C17 119.58(8) . 2_656 ?
C21 K2 C5 100.63(8) . . ?
C21 K2 C4 75.75(7) . . ?
C21 K2 C23 46.88(8) . . ?
C21 K2 C18 135.67(8) . 2_656 ?
C6 K2 C7 25.22(8) . . ?
C6 K2 C8 45.08(7) . . ?
C6 K2 C26 109.28(8) . . ?
C6 K2 C4 44.70(8) . . ?
C6 K2 C23 160.30(9) . . ?
C7 K2 C8 25.40(7) . . ?
C7 K2 C26 111.36(8) . . ?
C7 K2 C4 51.59(8) . . ?
C8 K2 C26 90.65(8) . . ?
C22 K2 C21 26.92(8) . . ?
C22 K2 C6 143.71(8) . . ?
C22 K2 C7 127.76(8) . . ?
C22 K2 C8 102.72(8) . . ?
C22 K2 C26 44.55(8) . . ?
C22 K2 C17 93.30(8) . 2_656 ?
C22 K2 C5 127.31(8) . . ?
C22 K2 C4 102.64(8) . . ?
C22 K2 C23 25.90(8) . . ?
C22 K2 C18 113.09(8) . 2_656 ?
C17 K2 C6 117.09(8) 2_656 . ?
C17 K2 C7 110.75(8) 2_656 . ?
C17 K2 C8 122.50(8) 2_656 . ?
C17 K2 C26 133.63(8) 2_656 . ?
C17 K2 C5 139.27(8) 2_656 . ?
C17 K2 C4 161.43(8) 2_656 . ?
C17 K2 C23 82.40(9) 2_656 . ?
C17 K2 C18 25.56(8) 2_656 2_656 ?
C5 K2 C6 25.59(8) . . ?
C5 K2 C7 44.57(8) . . ?
C5 K2 C8 52.58(8) . . ?
C5 K2 C26 85.86(8) . . ?
C5 K2 C4 25.30(8) . . ?
C5 K2 C23 135.20(9) . . ?
C5 K2 C18 116.74(8) . 2_656 ?
C4 K2 C8 44.83(8) . . ?
C4 K2 C26 64.76(8) . . ?
C23 K2 C7 153.52(8) . . ?
C23 K2 C8 128.21(8) . . ?
C23 K2 C26 51.26(8) . . ?
C23 K2 C4 116.01(8) . . ?
C18 K2 C6 92.52(8) 2_656 . ?
C18 K2 C7 85.51(8) 2_656 . ?
C18 K2 C8 100.72(8) 2_656 . ?
C18 K2 C26 157.21(8) 2_656 . ?
C18 K2 C4 135.96(8) 2_656 . ?
C18 K2 C23 107.17(8) 2_656 . ?
C30 O1 K2 126.8(2) . . ?
C27 O1 K2 117.6(2) . . ?
C27 O1 C30 108.9(3) . . ?
C19 C20 H20 117.8 . . ?
C19 C20 C15 124.3(3) . . ?
C15 C20 H20 117.8 . . ?
C2 C3 K2 117.26(18) . . ?
C8 C3 K2 76.38(16) . . ?
C8 C3 C2 120.9(3) . . ?
C4 C3 K2 75.57(17) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C8 117.9(3) . . ?
K2 C19 H19 112.5 2_646 . ?
C20 C19 K2 92.29(18) . 2_646 ?
C20 C19 H19 119.7 . . ?
C18 C19 K2 65.21(17) . 2_646 ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
Ni1 C15 K1 78.07(9) . . ?
Ni1 C15 K1 67.55(8) . 2_646 ?
K1 C15 K1 139.95(10) . 2_646 ?
C20 C15 Ni1 123.7(2) . . ?
C20 C15 K1 113.77(18) . . ?
C20 C15 K1 72.52(16) . 2_646 ?
C20 C15 C16 112.2(3) . . ?
C16 C15 Ni1 124.1(2) . . ?
C16 C15 K1 137.7(2) . 2_646 ?
C16 C15 K1 78.87(17) . . ?
Ni1 C2 H2 114.6 . . ?
C3 C2 Ni1 116.0(2) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 Ni1 70.24(16) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 114.6 . . ?
Ni1 C21 K1 74.48(9) . 2_646 ?
Ni1 C21 K2 104.63(11) . . ?
K1 C21 K2 165.43(11) 2_646 . ?
C22 C21 Ni1 122.2(2) . . ?
C22 C21 K1 118.38(18) . 2_646 ?
C22 C21 K2 74.75(16) . . ?
C22 C21 C26 113.2(3) . . ?
C26 C21 Ni1 124.2(2) . . ?
C26 C21 K1 85.99(17) . 2_646 ?
C26 C21 K2 82.63(17) . . ?
Ni1 C1 H1 117.4 . . ?
C2 C1 Ni1 67.17(16) . . ?
C2 C1 H1 117.4 . . ?
C14 C1 Ni1 108.28(19) . . ?
C14 C1 C2 118.5(3) . . ?
C14 C1 H1 117.4 . . ?
C8 C9 K1 118.15(17) . . ?
C10 C9 K1 78.36(16) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 C14 119.2(3) . . ?
C14 C9 K1 75.60(15) . . ?
C14 C9 C8 118.9(3) . . ?
K2 C6 H6 115.5 . . ?
C7 C6 K2 78.01(16) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 K2 76.78(16) . . ?
C5 C6 H6 120.4 . . ?
K2 C7 H7 116.4 . . ?
C6 C7 K2 76.77(17) . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C8 C7 K2 78.39(16) . . ?
C8 C7 H7 118.9 . . ?
K1 C16 K2 167.04(11) . 2_646 ?
K1 C16 H16 82.6 . . ?
K2 C16 H16 109.5 2_646 . ?
C15 C16 K1 73.79(16) . . ?
C15 C16 K2 95.95(18) . 2_646 ?
C15 C16 H16 117.8 . . ?
C17 C16 K1 113.5(2) . . ?
C17 C16 K2 65.46(17) . 2_646 ?
C17 C16 C15 124.4(3) . . ?
C17 C16 H16 117.8 . . ?
C3 C8 K2 78.04(16) . . ?
C3 C8 C9 118.8(2) . . ?
C9 C8 K2 118.58(17) . . ?
C7 C8 K2 76.20(16) . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 C9 122.2(3) . . ?
K2 C22 H22 110.6 . . ?
C21 C22 K2 78.33(16) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 K2 82.53(17) . . ?
C23 C22 C21 123.8(3) . . ?
C23 C22 H22 118.1 . . ?
K1 C26 K2 138.13(11) 2_646 . ?
K1 C26 H26 76.6 2_646 . ?
K2 C26 H26 116.8 . . ?
C21 C26 K1 67.73(16) . 2_646 ?
C21 C26 K2 71.36(16) . . ?
C21 C26 H26 118.2 . . ?
C25 C26 K1 126.7(2) . 2_646 ?
C25 C26 K2 83.87(19) . . ?
C25 C26 C21 123.6(3) . . ?
C25 C26 H26 118.2 . . ?
K1 C10 H10 113.8 . . ?
C9 C10 K1 76.23(15) . . ?
C9 C10 H10 119 . . ?
C11 C10 K1 81.12(17) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119 . . ?
K2 C25 H25 122.9 . . ?
C26 C25 K2 71.80(17) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 K2 76.86(19) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C1 C14 K1 106.23(17) . . ?
C9 C14 K1 78.29(16) . . ?
C9 C14 C1 121.4(3) . . ?
C13 C14 K1 84.09(18) . . ?
C13 C14 C1 121.7(3) . . ?
C13 C14 C9 116.9(3) . . ?
K2 C17 H17 101.4 2_646 . ?
C16 C17 K2 90.56(19) . 2_646 ?
C16 C17 H17 120 . . ?
C18 C17 K2 78.07(18) . 2_646 ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120 . . ?
K2 C5 H5 114.3 . . ?
C6 C5 K2 77.62(16) . . ?
C6 C5 H5 120 . . ?
C4 C5 K2 78.67(16) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120 . . ?
K1 C11 H11 114.2 . . ?
C10 C11 K1 74.29(17) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(3) . . ?
C12 C11 K1 81.62(18) . . ?
C12 C11 H11 120.6 . . ?
K2 C4 H4 116.5 . . ?
C3 C4 K2 78.85(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 K2 76.03(17) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
K2 C24 H24 120.3 . . ?
C25 C24 K2 79.22(19) . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.5(3) . . ?
C23 C24 K2 70.77(18) . . ?
C23 C24 H24 120.8 . . ?
K2 C23 H23 114.2 . . ?
C22 C23 K2 71.56(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 K2 84.72(18) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
K1 C12 H12 121.8 . . ?
C11 C12 K1 74.26(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 K1 75.48(18) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
O1 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
O1 C30 C29 105.0(3) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
K2 C18 H18 102 2_646 . ?
C19 C18 K2 91.29(19) . 2_646 ?
C19 C18 C17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 K2 76.38(18) . 2_646 ?
C17 C18 H18 120.9 . . ?
K1 C13 H13 120.3 . . ?
C14 C13 K1 70.62(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 K1 80.9(2) . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C30 C29 C28 101.8(3) . . ?
H29A C29 H29B 109.3 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
O1 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
O1 C27 C28 107.7(3) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C27 C28 C29 102.8(3) . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
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 K1 3.0903(7) 2_646 ?
Ni1 K1 3.2149(7) . ?
Ni1 C15 1.976(3) . ?
Ni1 C2 1.971(3) . ?
Ni1 C21 1.946(3) . ?
Ni1 C1 2.013(3) . ?
K1 C20 3.128(3) 2_656 ?
K1 C15 3.247(3) 2_656 ?
K1 C15 2.977(3) . ?
K1 C21 2.977(3) 2_656 ?
K1 C9 3.180(3) . ?
K1 C16 3.042(3) . ?
K1 C26 3.209(3) 2_656 ?
K1 C10 3.207(3) . ?
K1 C14 3.145(3) . ?
K1 C11 3.291(3) . ?
K2 O1 2.744(3) . ?
K2 C21 3.077(3) . ?
K2 C6 3.161(3) . ?
K2 C7 3.177(3) . ?
K2 C8 3.204(3) . ?
K2 C22 3.032(3) . ?
K2 C26 3.221(3) . ?
K2 C17 3.134(3) 2_656 ?
K2 C5 3.151(3) . ?
K2 C4 3.184(3) . ?
K2 C23 3.168(3) . ?
K2 C18 3.155(3) 2_656 ?
O1 C30 1.442(4) . ?
O1 C27 1.434(4) . ?
C20 H20 0.95 . ?
C20 C19 1.399(4) . ?
C20 C15 1.414(4) . ?
C3 C2 1.449(4) . ?
C3 C8 1.424(4) . ?
C3 C4 1.419(4) . ?
C19 H19 0.95 . ?
C19 C18 1.386(5) . ?
C15 C16 1.424(4) . ?
C2 H2 1 . ?
C2 C1 1.447(4) . ?
C21 C22 1.422(4) . ?
C21 C26 1.424(4) . ?
C1 H1 1 . ?
C1 C14 1.442(4) . ?
C9 C8 1.473(4) . ?
C9 C10 1.405(4) . ?
C9 C14 1.429(4) . ?
C6 H6 0.95 . ?
C6 C7 1.384(4) . ?
C6 C5 1.398(4) . ?
C7 H7 0.95 . ?
C7 C8 1.403(4) . ?
C16 H16 0.95 . ?
C16 C17 1.400(4) . ?
C22 H22 0.95 . ?
C22 C23 1.396(4) . ?
C26 H26 0.95 . ?
C26 C25 1.396(5) . ?
C10 H10 0.95 . ?
C10 C11 1.386(4) . ?
C25 H25 0.95 . ?
C25 C24 1.391(5) . ?
C14 C13 1.425(4) . ?
C17 H17 0.95 . ?
C17 C18 1.391(4) . ?
C5 H5 0.95 . ?
C5 C4 1.388(4) . ?
C11 H11 0.95 . ?
C11 C12 1.397(5) . ?
C4 H4 0.95 . ?
C24 H24 0.95 . ?
C24 C23 1.392(5) . ?
C23 H23 0.95 . ?
C12 H12 0.95 . ?
C12 C13 1.374(5) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C30 C29 1.511(5) . ?
C18 H18 0.95 . ?
C13 H13 0.95 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 C28 1.531(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C27 C28 1.510(5) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
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 C15 C16 K1 -67.20(19) . . . . ?
Ni1 C15 C16 K2 120.87(19) . . . 2_646 ?
Ni1 C15 C16 C17 -174.9(2) . . . . ?
Ni1 C2 C1 C14 99.1(2) . . . . ?
Ni1 C21 C22 K2 -97.92(18) . . . . ?
Ni1 C21 C22 C23 -170.6(2) . . . . ?
Ni1 C21 C26 K1 -68.17(18) . . . 2_646 ?
Ni1 C21 C26 K2 102.7(2) . . . . ?
Ni1 C21 C26 C25 171.6(2) . . . . ?
Ni1 C1 C14 K1 -14.9(2) . . . . ?
Ni1 C1 C14 C9 71.1(3) . . . . ?
Ni1 C1 C14 C13 -108.0(3) . . . . ?
K1 C15 C16 K1 -160.6(2) 2_646 . . . ?
K1 C15 C16 K2 27.5(3) 2_646 . . 2_646 ?
K1 C15 C16 K2 -171.92(9) . . . 2_646 ?
K1 C15 C16 C17 -107.7(3) . . . . ?
K1 C15 C16 C17 91.7(4) 2_646 . . . ?
K1 C21 C22 K2 173.18(16) 2_646 . . . ?
K1 C21 C22 C23 100.5(3) 2_646 . . . ?
K1 C21 C26 K2 170.88(9) 2_646 . . . ?
K1 C21 C26 C25 -120.2(3) 2_646 . . . ?
K1 C9 C8 K2 -13.4(2) . . . . ?
K1 C9 C8 C3 78.4(3) . . . . ?
K1 C9 C8 C7 -104.6(3) . . . . ?
K1 C9 C10 C11 -70.1(3) . . . . ?
K1 C9 C14 C1 -102.0(2) . . . . ?
K1 C9 C14 C13 77.1(2) . . . . ?
K1 C16 C17 K2 -165.85(12) . . . 2_646 ?
K1 C16 C17 C18 -89.3(3) . . . . ?
K1 C26 C25 K2 -148.7(2) 2_646 . . . ?
K1 C26 C25 C24 -86.8(4) 2_646 . . . ?
K1 C10 C11 C12 -70.9(3) . . . . ?
K1 C14 C13 C12 65.4(3) . . . . ?
K1 C11 C12 C13 -62.0(3) . . . . ?
K1 C12 C13 C14 -60.3(3) . . . . ?
K2 O1 C30 C29 125.4(3) . . . . ?
K2 O1 C27 C28 -150.6(2) . . . . ?
K2 C3 C2 Ni1 21.6(3) . . . . ?
K2 C3 C2 C1 102.6(3) . . . . ?
K2 C3 C8 C9 -116.2(2) . . . . ?
K2 C3 C8 C7 66.7(2) . . . . ?
K2 C3 C4 C5 -65.8(3) . . . . ?
K2 C19 C18 C17 -75.2(3) 2_646 . . . ?
K2 C21 C22 C23 -72.7(3) . . . . ?
K2 C21 C26 K1 -170.88(9) . . . 2_646 ?
K2 C21 C26 C25 68.9(3) . . . . ?
K2 C6 C7 C8 -66.9(3) . . . . ?
K2 C6 C5 C4 69.0(3) . . . . ?
K2 C7 C8 C3 -67.7(2) . . . . ?
K2 C7 C8 C9 115.3(2) . . . . ?
K2 C16 C17 C18 76.5(3) 2_646 . . . ?
K2 C22 C23 C24 -72.1(3) . . . . ?
K2 C26 C25 C24 61.9(3) . . . . ?
K2 C25 C24 C23 61.0(3) . . . . ?
K2 C17 C18 C19 84.0(3) 2_646 . . . ?
K2 C5 C4 C3 67.2(3) . . . . ?
K2 C24 C23 C22 65.0(3) . . . . ?
O1 C30 C29 C28 36.2(4) . . . . ?
O1 C27 C28 C29 20.0(4) . . . . ?
C20 C19 C18 K2 77.2(3) . . . 2_646 ?
C20 C19 C18 C17 2.0(5) . . . . ?
C20 C15 C16 K1 111.3(2) . . . . ?
C20 C15 C16 K2 -60.6(2) . . . 2_646 ?
C20 C15 C16 C17 3.6(4) . . . . ?
C3 C2 C1 Ni1 -109.4(3) . . . . ?
C3 C2 C1 C14 -10.2(4) . . . . ?
C19 C20 C15 Ni1 177.4(2) . . . . ?
C19 C20 C15 K1 -136.3(3) . . . 2_646 ?
C19 C20 C15 K1 86.1(3) . . . . ?
C19 C20 C15 C16 -1.1(4) . . . . ?
C15 C20 C19 K2 60.8(3) . . . 2_646 ?
C15 C20 C19 C18 -1.6(5) . . . . ?
C15 C16 C17 K2 -79.9(3) . . . 2_646 ?
C15 C16 C17 C18 -3.4(5) . . . . ?
C2 C3 C8 K2 113.8(2) . . . . ?
C2 C3 C8 C9 -2.4(4) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C2 C3 C4 K2 -113.4(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C2 C1 C14 K1 -88.3(3) . . . . ?
C2 C1 C14 C9 -2.3(4) . . . . ?
C2 C1 C14 C13 178.6(3) . . . . ?
C21 C22 C23 K2 70.5(3) . . . . ?
C21 C22 C23 C24 -1.5(5) . . . . ?
C21 C26 C25 K2 -62.8(3) . . . . ?
C21 C26 C25 C24 -0.9(5) . . . . ?
C1 C14 C13 K1 105.4(3) . . . . ?
C1 C14 C13 C12 170.8(3) . . . . ?
C9 C10 C11 K1 67.6(3) . . . . ?
C9 C10 C11 C12 -3.3(5) . . . . ?
C9 C14 C13 K1 -73.7(2) . . . . ?
C9 C14 C13 C12 -8.3(4) . . . . ?
C6 C7 C8 K2 66.1(3) . . . . ?
C6 C7 C8 C3 -1.6(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C6 C5 C4 K2 -68.4(3) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C7 C6 C5 K2 -67.9(2) . . . . ?
C7 C6 C5 C4 1.0(4) . . . . ?
C16 C17 C18 K2 -83.7(3) . . . 2_646 ?
C16 C17 C18 C19 0.4(5) . . . . ?
C8 C3 C2 Ni1 -68.4(3) . . . . ?
C8 C3 C2 C1 12.6(4) . . . . ?
C8 C3 C4 K2 65.7(2) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
C8 C9 C10 K1 -116.1(2) . . . . ?
C8 C9 C10 C11 173.8(3) . . . . ?
C8 C9 C14 K1 114.5(2) . . . . ?
C8 C9 C14 C1 12.5(4) . . . . ?
C8 C9 C14 C13 -168.4(2) . . . . ?
C22 C21 C26 K1 119.2(2) . . . 2_646 ?
C22 C21 C26 K2 -69.9(2) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C26 C21 C22 K2 74.8(2) . . . . ?
C26 C21 C22 C23 2.2(4) . . . . ?
C26 C25 C24 K2 -59.4(3) . . . . ?
C26 C25 C24 C23 1.6(5) . . . . ?
C10 C9 C8 K2 80.3(3) . . . . ?
C10 C9 C8 C3 172.0(3) . . . . ?
C10 C9 C8 C7 -10.9(4) . . . . ?
C10 C9 C14 K1 -67.6(2) . . . . ?
C10 C9 C14 C1 -169.5(3) . . . . ?
C10 C9 C14 C13 9.6(4) . . . . ?
C10 C11 C12 K1 66.8(3) . . . . ?
C10 C11 C12 C13 4.8(5) . . . . ?
C25 C24 C23 K2 -65.5(3) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C14 C9 C8 K2 -101.8(2) . . . . ?
C14 C9 C8 C3 -10.1(4) . . . . ?
C14 C9 C8 C7 167.0(3) . . . . ?
C14 C9 C10 K1 66.1(2) . . . . ?
C14 C9 C10 C11 -4.1(4) . . . . ?
C5 C6 C7 K2 67.3(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C11 C12 C13 K1 61.4(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C4 C3 C2 Ni1 110.7(3) . . . . ?
C4 C3 C2 C1 -168.3(3) . . . . ?
C4 C3 C8 K2 -65.3(2) . . . . ?
C4 C3 C8 C9 178.5(2) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C30 O1 C27 C28 2.7(4) . . . . ?
C30 C29 C28 C27 -33.7(4) . . . . ?
C27 O1 C30 C29 -24.8(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4890(9) 18291 54284 0 1 0 0 0 1 0 0 0 1
2 0.4870(9) 18598 53917 0 -1.0004 0.0016 -0.0014 -0.001 -1.0002 0.0002 0.2169
0.001 1.0003
3 0.02401(17) 65726 7148 0 -0.9126 0.3745 -0.2122 -0.2261 -0.956 -0.05 -0.3931
-0.0302 0.9584
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0012 -1.0002 1.0018 -0.0968 -0.0159 0.016
-1.0012 1.0002 -1.0018 0.0968 0.0159 -0.016
-1.0001 0.0001 1 0.0096 0.0069 -0.0636
1.0001 -0.0001 -1 -0.0096 -0.0069 0.0636
-0.0011 1.0006 -1.0008 0.0669 0.0311 0.0301
-1.0012 1.0007 -0.0008 0.0765 0.038 -0.0335
1.0012 -1.0007 0.0008 -0.0765 -0.038 0.0335
0.0011 -1.0006 1.0008 -0.0669 -0.0311 -0.0301
-1.0013 1.0012 1.0003 0.0562 0.06 -0.051
1.0013 -1.0012 -1.0003 -0.0562 -0.06 0.051
0.0012 -1.0011 -0.0002 -0.0466 -0.0531 -0.0126
-0.0012 1.0011 0.0002 0.0466 0.0531 0.0126
0.9989 1.001 -0.9998 0.0371 0.0462 0.0763
-0.9989 -1.001 0.9998 -0.0371 -0.0462 -0.0763
-0.0013 1.0016 1.0013 0.0263 0.0752 -0.0048
0.0013 -1.0016 -1.0013 -0.0263 -0.0752 0.0048
-0.9988 -1.0015 -0.0013 -0.0168 -0.0683 -0.0588
0.9988 1.0015 0.0013 0.0168 0.0683 0.0588
0.9988 1.002 1.0023 -0.0035 0.0903 0.0413
-0.9988 -1.002 -1.0023 0.0035 -0.0903 -0.0413
-0.0001 0.0005 1.001 -0.0203 0.022 -0.0175
0.0001 -0.0005 -1.001 0.0203 -0.022 0.0175
1 0.0009 1.0021 -0.0502 0.0372 0.0287
-1 -0.0009 -1.0021 0.0502 -0.0372 -0.0287
1 0.0004 0.001 -0.0299 0.0151 0.0461
-1 -0.0004 -0.001 0.0299 -0.0151 -0.0461
