#------------------------------------------------------------------------------
#$Date: 2023-10-20 23:56:30 +0200 (Fri 20 de Oct de 2023) $
#$Revision: 287056 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/22/7132238.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_7132238
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 H45 K N4 Ni O7, 2(C6 D6)'
_chemical_formula_sum            'C48 H45 D12 K N4 Ni O7'
_chemical_formula_weight         911.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.32140(10)
_cell_length_b                   11.93520(10)
_cell_length_c                   25.59080(10)
_cell_measurement_reflns_used    47505
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.0430
_cell_measurement_theta_min      3.2530
_cell_volume                     4665.11(5)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.298
_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
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.041
_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_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0317
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9202
_reflns_number_total             10094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04229d2.cif
_cod_data_source_block           kenaak15
_cod_database_code               7132238
_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   0.898
_shelx_estimated_absorpt_t_min   0.797
_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)
;
_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
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'
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 . . .
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 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_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_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) . . . . ?
