#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:13:00 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159794.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_7159794
loop_
_publ_author_name
'Babaguchi, Kotono'
'Bedi, Deepika'
'Chacon-Teran, Miguel A'
'Findlater, Michael'
_publ_section_title
;
 α-Diimine-mediated C-H functionalization of arenes for aryl-aryl
 cross-coupling reactions.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2389
_journal_page_last               2394
_journal_paper_doi               10.1039/d3ob01992f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C40 H48 K N2 O6, C4 H10 O2'
_chemical_formula_sum            'C44 H58 K N2 O8'
_chemical_formula_weight         782.02
_chemical_name_systematic
'Potassium 2,6-dimethylBis(imino)acenaphthene 18-Crown-6'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5169(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.87115(15)
_cell_length_b                   14.15084(13)
_cell_length_c                   17.71183(18)
_cell_measurement_reflns_used    49920
_cell_measurement_temperature    173
_cell_measurement_theta_max      79.5000
_cell_measurement_theta_min      2.6000
_cell_volume                     4228.37(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173
_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 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -19.00   0.50    0.66    --  -91.75  61.00  30.00  112
  2  ω    -52.00 -20.00   0.50    0.66    --  -91.75  45.00  30.00   64
  3  ω    -52.00 -20.00   0.50    0.66    --  -91.75  45.00   0.00   64
  4  ω    -21.00  28.00   0.50    0.17    --  -47.81  19.00  30.00   98
  5  ω    -52.00 -20.00   0.50    0.66    --  -91.75  45.00 120.00   64
  6  ω    -52.00 -20.00   0.50    0.66    --  -91.75  45.00 -30.00   64
  7  ω    -52.00 -20.00   0.50    0.66    --  -91.75  45.00 -90.00   64
  8  ω    -85.00 -22.00   0.50    0.66    --  -91.75 125.00-180.00  126
  9  ω    -82.00 -23.00   0.50    0.66    --  -91.75 111.00-176.00  118
 10  ω    -82.00  -2.00   0.50    0.17    --  -47.81 111.00-176.00  160
 11  ω     24.00  85.00   0.50    0.17    --   47.81-111.00  89.00  122
 12  ω     45.00 108.00   0.50    0.66    --  113.25-111.00  89.00  126
 13  ω     42.00 106.00   0.50    0.66    --  113.25 -95.00 120.00  128
 14  ω     42.00 106.00   0.50    0.66    --  113.25 -95.00 -30.00  128
 15  ω     44.00 111.00   0.50    0.66    --  113.25-125.00-150.00  134
 16  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00 -90.00   58
 17  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00-120.00   58
 18  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00  60.00   58
 19  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00  90.00   58
 20  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00 120.00   58
 21  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00 150.00   58
 22  ω    -26.00  17.00   0.50    0.17    --   47.81 -19.00  30.00   86
 23  ω    -26.00  17.00   0.50    0.17    --   47.81 -19.00 -30.00   86
 24  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00-150.00   58
 25  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00 -60.00   58
 26  ω     42.00  71.00   0.50    0.66    --  113.25 -61.00   0.00   58
 27  ω     41.00 178.00   0.50    0.66    --  113.25   0.00  30.00  274
 28  ω    100.00 178.00   0.50    0.66    --  113.25  15.00-120.00  156
 29  ω    103.00 178.00   0.50    0.66    --  113.25 111.00-176.00  150
 30  ω     25.00 121.00   0.50    0.17    --   47.81  77.00 -90.00  192
 31  ω   -119.00 -33.00   0.50    0.17    --  -47.81 -57.00-120.00  172
 32  ω   -119.00 -25.00   0.50    0.17    --  -47.81 -77.00-180.00  188
 33  ω   -119.00 -25.00   0.50    0.17    --  -47.81 -77.00 -30.00  188
 34  ω   -119.00 -25.00   0.50    0.17    --  -47.81 -77.00   0.00  188
 35  ω   -119.00 -25.00   0.50    0.17    --  -47.81 -77.00  90.00  188
 36  ω   -119.00 -25.00   0.50    0.17    --  -47.81 -77.00 120.00  188
 37  ω   -163.00-135.00   0.50    0.66    --  -91.75 -61.00  90.00   56
 38  ω   -163.00 -69.00   0.50    0.66    --  -91.75 -77.00  60.00  188
 39  ω   -163.00 -69.00   0.50    0.66    --  -91.75 -77.00   0.00  188
 40  ω   -163.00 -75.00   0.50    0.66    --  -91.75 -61.00 120.00  176
 41  ω   -163.00 -69.00   0.50    0.66    --  -91.75 -77.00 -60.00  188
 42  ω   -163.00 -69.00   0.50    0.66    --  -91.75 -77.00-120.00  188
 43  ω   -163.00 -69.00   0.50    0.66    --  -91.75 -77.00-180.00  188
 44  ω   -163.00 -83.00   0.50    0.66    --  -91.75 -95.00-150.00  160
 45  ω   -160.00 -81.00   0.50    0.66    --  -91.75-111.00  89.00  158
;
_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      0.0619539000
_diffrn_orient_matrix_UB_12      -0.0778184000
_diffrn_orient_matrix_UB_13      -0.0143410000
_diffrn_orient_matrix_UB_21      0.0670962000
_diffrn_orient_matrix_UB_22      0.0727314000
_diffrn_orient_matrix_UB_23      0.0111071000
_diffrn_orient_matrix_UB_31      0.0025816000
_diffrn_orient_matrix_UB_32      -0.0225668000
_diffrn_orient_matrix_UB_33      0.0850167000
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.755
_diffrn_reflns_theta_min         2.619
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_preparation
'In a 20 mL reaction vial, 2,6-dimethylBis(imino)acenaphthene, Potassium tert-butoxide, and 18-Crown-6 were charged under an inert atmosphere. To the mixture was added 1 mL of Diethyl ether and a few drops of 1,2-Dimethoxyethane followed by stirring for 20 min. After that, the stir bar was removed, and the solution was kept unperturbed at -35 Celsius degree.'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether and 1,2-dimethoxyethane'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0478
_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)+(0.0529P)²+4.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8350
_reflns_number_total             8949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01992f2.cif
_cod_data_source_block           kb1196_3_auto
_cod_depositor_comments          'Adding full bibliography for 7159794.cif.'
_cod_database_code               7159794
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H34 N2 O2 K'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C13(H13A,H13B), C16(H16A,H16B), C7(H7A,H7B),
 C9(H9A,H9B), C12(H12A,H12B), C4(H4A,H4B), C19(H19A,H19B), C18(H18A,H18B),
 C15(H15A,H15B), C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C37(H37), C35(H35), C36(H36), C28(H28), C23(H23), C27(H27),
 C46(H46), C44(H44), C45(H45), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_olex2_submission_original_sample_id KB1196_3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.789
_oxdiff_exptl_absorpt_empirical_full_min 0.509
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
K1 K 0.24595(2) 0.57801(3) 0.68486(2) 0.02056(10) Uani 1 1 d . . . . .
O11 O 0.17266(8) 0.60332(9) 0.82984(7) 0.0254(3) Uani 1 1 d . . . . .
O8 O 0.33189(8) 0.52955(9) 0.82409(7) 0.0250(3) Uani 1 1 d . . . . .
O14 O 0.08636(8) 0.50030(10) 0.71981(7) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.31522(8) 0.44757(10) 0.55831(7) 0.0276(3) Uani 1 1 d . . . . .
O5 O 0.39443(8) 0.48119(10) 0.68918(7) 0.0270(3) Uani 1 1 d . . . . .
O17 O 0.14963(8) 0.48251(10) 0.57433(7) 0.0281(3) Uani 1 1 d . . . . .
N32 N 0.16976(8) 0.74323(10) 0.62730(8) 0.0198(3) Uani 1 1 d . . . . .
N41 N 0.33994(8) 0.73751(11) 0.63381(8) 0.0211(3) Uani 1 1 d . . . . .
O50 O 0.22376(11) 0.51658(13) 0.31687(10) 0.0494(4) Uani 1 1 d . . . . .
C30 C 0.21410(10) 0.81809(12) 0.61386(9) 0.0180(3) Uani 1 1 d . . . . .
C20 C 0.19000(10) 0.91565(12) 0.59309(9) 0.0187(3) Uani 1 1 d . . . . .
C31 C 0.30027(10) 0.81540(12) 0.61610(9) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.08716(10) 0.75416(11) 0.61968(10) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.26105(10) 0.96867(12) 0.58531(9) 0.0198(3) Uani 1 1 d . . . . .
O53 O 0.27316(11) 0.29773(15) 0.22843(11) 0.0538(5) Uani 1 1 d . . . . .
C22 C 0.32884(10) 0.91118(12) 0.59804(9) 0.0200(3) Uani 1 1 d . . . . .
C42 C 0.42234(10) 0.73350(12) 0.62330(10) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.11887(10) 0.96160(12) 0.57912(10) 0.0216(3) Uani 1 1 d . . . . .
H29 H 0.069946 0.928847 0.583203 0.026 Uiso 1 1 calc R U . . .
C34 C 0.04155(10) 0.78253(12) 0.68190(10) 0.0216(3) Uani 1 1 d . . . . .
C38 C 0.05006(10) 0.73384(12) 0.55005(10) 0.0206(3) Uani 1 1 d . . . . .
C43 C 0.47234(10) 0.72281(12) 0.68718(10) 0.0221(3) Uani 1 1 d . . . . .
C37 C -0.03194(11) 0.74434(13) 0.54354(11) 0.0236(4) Uani 1 1 d . . . . .
H37 H -0.057257 0.731887 0.496458 0.028 Uiso 1 1 calc R U . . .
C35 C -0.04029(11) 0.79091(13) 0.67321(11) 0.0257(4) Uani 1 1 d . . . . .
H35 H -0.071375 0.809500 0.715135 0.031 Uiso 1 1 calc R U . . .
C26 C 0.26377(11) 1.06423(13) 0.56658(10) 0.0233(4) Uani 1 1 d . . . . .
C47 C 0.45503(11) 0.73081(13) 0.55023(10) 0.0236(4) Uani 1 1 d . . . . .
C36 C -0.07723(11) 0.77260(14) 0.60451(12) 0.0274(4) Uani 1 1 d . . . . .
H36 H -0.133026 0.779358 0.599233 0.033 Uiso 1 1 calc R U . . .
C28 C 0.12047(11) 1.05880(13) 0.55853(11) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.071665 1.089966 0.548301 0.031 Uiso 1 1 calc R U . . .
C23 C 0.40278(11) 0.95358(13) 0.59202(11) 0.0249(4) Uani 1 1 d . . . . .
H23 H 0.449843 0.917889 0.599779 0.030 Uiso 1 1 calc R U . . .
C40 C 0.09871(11) 0.70205(14) 0.48374(10) 0.0272(4) Uani 1 1 d . . . . .
H40A H 0.142333 0.746612 0.475891 0.041 Uiso 1 1 calc R U . . .
H40B H 0.065109 0.699882 0.438355 0.041 Uiso 1 1 calc R U . . .
H40C H 0.120327 0.638985 0.493878 0.041 Uiso 1 1 calc R U . . .
C27 C 0.18957(12) 1.10938(13) 0.55284(11) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.187919 1.174461 0.539743 0.032 Uiso 1 1 calc R U . . .
C6 C 0.44016(11) 0.46606(15) 0.75576(11) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.474238 0.521613 0.766073 0.034 Uiso 1 1 calc R U . . .
H6B H 0.474608 0.410007 0.749550 0.034 Uiso 1 1 calc R U . . .
C3 C 0.38811(12) 0.49767(15) 0.55655(11) 0.0289(4) Uani 1 1 d . . . . .
C46 C 0.53665(11) 0.71771(13) 0.54276(11) 0.0277(4) Uani 1 1 d . . . . .
H46 H 0.558961 0.715682 0.493732 0.033 Uiso 1 1 calc R U . . .
C44 C 0.55352(11) 0.71037(14) 0.67706(12) 0.0280(4) Uani 1 1 d . . . . .
H44 H 0.587248 0.703672 0.719967 0.034 Uiso 1 1 calc R U . . .
C39 C 0.08167(12) 0.80732(14) 0.75527(11) 0.0269(4) Uani 1 1 d . . . . .
H39A H 0.120393 0.758220 0.768343 0.040 Uiso 1 1 calc R U . . .
H39B H 0.041972 0.811740 0.795165 0.040 Uiso 1 1 calc R U . . .
H39C H 0.108834 0.868168 0.750183 0.040 Uiso 1 1 calc R U . . .
C10 C 0.23014(12) 0.60978(15) 0.88940(10) 0.0281(4) Uani 1 1 d . . . . .
H10A H 0.202341 0.613274 0.938304 0.034 Uiso 1 1 calc R U . . .
H10B H 0.260798 0.668908 0.883308 0.034 Uiso 1 1 calc R U . . .
C48 C 0.43798(11) 0.72780(14) 0.76514(11) 0.0275(4) Uani 1 1 d . . . . .
H48A H 0.412491 0.789343 0.772277 0.041 Uiso 1 1 calc R U . . .
H48B H 0.480422 0.719833 0.802745 0.041 Uiso 1 1 calc R U . . .
H48C H 0.398647 0.677469 0.771197 0.041 Uiso 1 1 calc R U . . .
C45 C 0.58582(11) 0.70761(14) 0.60546(13) 0.0305(4) Uani 1 1 d . . . . .
H45 H 0.641219 0.698862 0.599329 0.037 Uiso 1 1 calc R U . . .
C13 C 0.04986(12) 0.54499(15) 0.78267(11) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.000907 0.510677 0.796345 0.035 Uiso 1 1 calc R U . . .
H13B H 0.035373 0.610792 0.769498 0.035 Uiso 1 1 calc R U . . .
C16 C 0.07383(11) 0.44644(14) 0.59342(11) 0.0280(4) Uani 1 1 d . . . . .
H16A H 0.079087 0.380539 0.611543 0.034 Uiso 1 1 calc R U . . .
H16B H 0.038967 0.446349 0.548153 0.034 Uiso 1 1 calc R U . . .
C7 C 0.38411(12) 0.45081(14) 0.81985(11) 0.0284(4) Uani 1 1 d . . . . .
H7A H 0.353341 0.392110 0.811492 0.034 Uiso 1 1 calc R U . . .
H7B H 0.414210 0.444294 0.867812 0.034 Uiso 1 1 calc R U . . .
C9 C 0.28656(12) 0.52752(15) 0.89116(10) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.321967 0.532126 0.935892 0.033 Uiso 1 1 calc R U . . .
H9B H 0.256669 0.467471 0.894293 0.033 Uiso 1 1 calc R U . . .
C12 C 0.10693(12) 0.54463(15) 0.84806(11) 0.0299(4) Uani 1 1 d . . . . .
H12A H 0.080530 0.568743 0.893884 0.036 Uiso 1 1 calc R U . . .
H12B H 0.125311 0.479384 0.858221 0.036 Uiso 1 1 calc R U . . .
C4 C 0.43852(12) 0.46743(15) 0.62236(11) 0.0306(4) Uani 1 1 d . . . . .
H4A H 0.453145 0.400000 0.617176 0.037 Uiso 1 1 calc R U . . .
H4B H 0.487807 0.505351 0.624330 0.037 Uiso 1 1 calc R U . . .
C19 C 0.26432(12) 0.47410(15) 0.49761(11) 0.0301(4) Uani 1 1 d . . . . .
H19A H 0.285068 0.449275 0.449409 0.036 Uiso 1 1 calc R U . . .
H19B H 0.261336 0.543824 0.493960 0.036 Uiso 1 1 calc R U . . .
C25 C 0.34021(12) 1.10619(13) 0.56153(11) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.345364 1.171359 0.549649 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40673(12) 1.05155(14) 0.57401(12) 0.0296(4) Uani 1 1 d . . . . .
H24 H 0.457361 1.080493 0.570438 0.036 Uiso 1 1 calc R U . . .
C18 C 0.18355(12) 0.43396(15) 0.51218(11) 0.0307(4) Uani 1 1 d . . . . .
H18A H 0.149454 0.441609 0.466804 0.037 Uiso 1 1 calc R U . . .
H18B H 0.187788 0.365681 0.523698 0.037 Uiso 1 1 calc R U . . .
C15 C 0.03781(11) 0.50636(14) 0.65382(11) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.034308 0.572814 0.636650 0.032 Uiso 1 1 calc R U . . .
H15B H -0.016374 0.483808 0.665008 0.032 Uiso 1 1 calc R U . . .
C49 C 0.40354(12) 0.74129(15) 0.48083(11) 0.0304(4) Uani 1 1 d . . . . .
H49A H 0.352316 0.710638 0.489368 0.046 Uiso 1 1 calc R U . . .
H49B H 0.429665 0.711526 0.437732 0.046 Uiso 1 1 calc R U . . .
H49C H 0.395152 0.808542 0.470225 0.046 Uiso 1 1 calc R U . . .
C51 C 0.27040(14) 0.4509(2) 0.27820(13) 0.0481(6) Uani 1 1 d . . . . .
H51A H 0.317545 0.434312 0.309137 0.058 Uiso 1 1 calc R U . . .
H51B H 0.288818 0.478691 0.230156 0.058 Uiso 1 1 calc R U . . .
C52 C 0.22236(16) 0.3637(2) 0.26233(14) 0.0478(6) Uani 1 1 d . . . . .
H52A H 0.200848 0.337828 0.309851 0.057 Uiso 1 1 calc R U . . .
H52B H 0.177489 0.378815 0.227995 0.057 Uiso 1 1 calc R U . . .
C54 C 0.23379(16) 0.2148(2) 0.20810(17) 0.0541(7) Uani 1 1 d . . . . .
H54A H 0.268987 0.175162 0.177792 0.081 Uiso 1 1 calc R U . . .
H54B H 0.186241 0.230433 0.178479 0.081 Uiso 1 1 calc R U . . .
H54C H 0.218488 0.180378 0.253731 0.081 Uiso 1 1 calc R U . . .
C55 C 0.26262(18) 0.6054(2) 0.32609(16) 0.0539(7) Uani 1 1 d . . . . .
H55A H 0.266967 0.636596 0.276909 0.081 Uiso 1 1 calc R U . . .
H55B H 0.315731 0.595277 0.347447 0.081 Uiso 1 1 calc R U . . .
H55C H 0.231857 0.645317 0.360254 0.081 Uiso 1 1 calc R U . . .
H3A H 0.3775(15) 0.5676(18) 0.5600(14) 0.035(6) Uiso 1 1 d . . . . .
H3B H 0.4138(15) 0.4836(17) 0.5083(14) 0.035(6) Uiso 1 1 d . . . . .
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'
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'
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
O11 K1 O8 59.50(4) . . ?
O11 K1 O14 57.65(4) . . ?
O11 K1 O2 151.06(4) . . ?
O11 K1 N41 114.84(4) . . ?
O8 K1 O14 100.37(4) . . ?
O8 K1 O2 106.19(4) . . ?
O14 K1 O2 105.94(4) . . ?
O5 K1 O11 114.77(4) . . ?
O5 K1 O8 55.80(4) . . ?
O5 K1 O14 127.71(4) . . ?
O5 K1 O2 53.46(4) . . ?
O5 K1 O17 106.47(4) . . ?
O5 K1 N41 84.26(4) . . ?
O17 K1 O11 114.92(4) . . ?
O17 K1 O8 137.42(4) . . ?
O17 K1 O14 57.37(4) . . ?
O17 K1 O2 56.50(4) . . ?
O17 K1 N41 117.41(4) . . ?
N32 K1 O11 91.20(4) . . ?
N32 K1 O8 135.28(4) . . ?
N32 K1 O14 88.37(4) . . ?
N32 K1 O2 113.36(4) . . ?
N32 K1 O5 142.68(4) . . ?
N32 K1 O17 83.78(4) . . ?
N32 K1 N41 59.85(4) . . ?
N41 K1 O8 100.15(4) . . ?
N41 K1 O14 147.98(4) . . ?
N41 K1 O2 91.53(4) . . ?
C10 O11 K1 111.83(10) . . ?
C12 O11 K1 118.05(11) . . ?
C12 O11 C10 113.23(14) . . ?
C7 O8 K1 116.15(10) . . ?
C9 O8 K1 116.29(10) . . ?
C9 O8 C7 111.53(14) . . ?
C13 O14 K1 113.35(11) . . ?
C15 O14 K1 108.76(10) . . ?
C15 O14 C13 111.42(15) . . ?
C3 O2 K1 92.88(10) . . ?
C3 O2 C19 111.67(15) . . ?
C19 O2 K1 99.13(11) . . ?
C6 O5 K1 124.38(10) . . ?
C4 O5 K1 120.70(11) . . ?
C4 O5 C6 112.81(14) . . ?
C16 O17 K1 120.80(11) . . ?
C16 O17 C18 112.33(15) . . ?
C18 O17 K1 121.74(11) . . ?
C30 N32 K1 117.92(11) . . ?
C30 N32 C33 117.18(14) . . ?
C33 N32 K1 124.54(10) . . ?
C31 N41 K1 116.32(11) . . ?
C31 N41 C42 120.01(15) . . ?
C42 N41 K1 123.56(11) . . ?
C51 O50 C55 112.4(2) . . ?
N32 C30 C20 129.56(15) . . ?
N32 C30 C31 122.83(15) . . ?
C31 C30 C20 107.60(14) . . ?
C21 C20 C30 106.59(14) . . ?
C29 C20 C30 135.69(16) . . ?
C29 C20 C21 117.69(16) . . ?
N41 C31 C30 122.05(15) . . ?
N41 C31 C22 130.56(15) . . ?
C30 C31 C22 107.37(14) . . ?
N32 C33 C34 120.26(15) . . ?
N32 C33 C38 119.58(15) . . ?
C38 C33 C34 120.14(16) . . ?
C22 C21 C20 111.15(15) . . ?
C26 C21 C20 124.39(16) . . ?
C26 C21 C22 124.45(16) . . ?
C54 O53 C52 112.3(2) . . ?
C21 C22 C31 107.26(15) . . ?
C23 C22 C31 135.16(17) . . ?
C23 C22 C21 117.58(16) . . ?
N41 C42 C43 118.83(16) . . ?
N41 C42 C47 121.17(16) . . ?
C47 C42 C43 119.71(16) . . ?
C20 C29 H29 120.6 . . ?
C20 C29 C28 118.76(16) . . ?
C28 C29 H29 120.6 . . ?
C33 C34 C39 119.91(16) . . ?
C35 C34 C33 119.07(16) . . ?
C35 C34 C39 120.96(16) . . ?
C33 C38 C40 120.17(16) . . ?
C37 C38 C33 118.90(16) . . ?
C37 C38 C40 120.92(16) . . ?
C42 C43 C48 119.85(16) . . ?
C44 C43 C42 119.38(17) . . ?
C44 C43 C48 120.74(17) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.27(17) . . ?
C36 C37 H37 119.4 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.21(17) . . ?
C36 C35 H35 119.4 . . ?
C21 C26 C27 116.45(16) . . ?
C21 C26 C25 116.85(17) . . ?
C25 C26 C27 126.68(17) . . ?
C42 C47 C49 121.22(16) . . ?
C46 C47 C42 118.95(17) . . ?
C46 C47 C49 119.83(17) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.39(17) . . ?
C35 C36 H36 120.3 . . ?
C29 C28 H28 118.6 . . ?
C27 C28 C29 122.74(17) . . ?
C27 C28 H28 118.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.78(17) . . ?
C24 C23 H23 120.6 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.95(17) . . ?
C28 C27 H27 120.0 . . ?
O5 C6 H6A 110.1 . . ?
O5 C6 H6B 110.1 . . ?
O5 C6 C7 107.99(15) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
O2 C3 C4 109.02(16) . . ?
O2 C3 H3A 109.5(14) . . ?
O2 C3 H3B 107.8(14) . . ?
C4 C3 H3A 109.4(14) . . ?
C4 C3 H3B 111.6(15) . . ?
H3A C3 H3B 109(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.37(18) . . ?
C45 C46 H46 119.3 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.08(18) . . ?
C45 C44 H44 119.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O11 C10 H10A 109.0 . . ?
O11 C10 H10B 109.0 . . ?
O11 C10 C9 113.01(15) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.51(17) . . ?
C44 C45 H45 120.2 . . ?
O14 C13 H13A 109.9 . . ?
O14 C13 H13B 109.9 . . ?
O14 C13 C12 108.84(16) . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
O17 C16 H16A 109.7 . . ?
O17 C16 H16B 109.7 . . ?
O17 C16 C15 109.78(15) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
O8 C7 C6 108.80(15) . . ?
O8 C7 H7A 109.9 . . ?
O8 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O8 C9 C10 108.22(15) . . ?
O8 C9 H9A 110.1 . . ?
O8 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O11 C12 C13 108.59(15) . . ?
O11 C12 H12A 110.0 . . ?
O11 C12 H12B 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O5 C4 C3 108.16(15) . . ?
O5 C4 H4A 110.1 . . ?
O5 C4 H4B 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
O2 C19 C18 108.27(16) . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.50(17) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.83(17) . . ?
C25 C24 H24 118.6 . . ?
O17 C18 C19 108.82(16) . . ?
O17 C18 H18A 109.9 . . ?
O17 C18 H18B 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O14 C15 C16 108.56(15) . . ?
O14 C15 H15A 110.0 . . ?
O14 C15 H15B 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O50 C51 H51A 109.8 . . ?
O50 C51 H51B 109.8 . . ?
O50 C51 C52 109.4(2) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
O53 C52 C51 107.2(2) . . ?
O53 C52 H52A 110.3 . . ?
O53 C52 H52B 110.3 . . ?
C51 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.5 . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O50 C55 H55A 109.5 . . ?
O50 C55 H55B 109.5 . . ?
O50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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
K1 O11 2.8824(13) . ?
K1 O8 2.9307(13) . ?
K1 O14 2.9786(13) . ?
K1 O2 3.1376(14) . ?
K1 O5 2.8557(13) . ?
K1 O17 2.8708(14) . ?
K1 N32 2.8520(15) . ?
K1 N41 2.9073(15) . ?
O11 C10 1.429(2) . ?
O11 C12 1.425(2) . ?
O8 C7 1.423(2) . ?
O8 C9 1.419(2) . ?
O14 C13 1.425(2) . ?
O14 C15 1.424(2) . ?
O2 C3 1.420(2) . ?
O2 C19 1.421(2) . ?
O5 C6 1.420(2) . ?
O5 C4 1.417(2) . ?
O17 C16 1.421(2) . ?
O17 C18 1.422(2) . ?
N32 C30 1.320(2) . ?
N32 C33 1.407(2) . ?
N41 C31 1.326(2) . ?
N41 C42 1.405(2) . ?
O50 C51 1.401(3) . ?
O50 C55 1.426(3) . ?
C30 C20 1.485(2) . ?
C30 C31 1.455(2) . ?
C20 C21 1.422(2) . ?
C20 C29 1.385(2) . ?
C31 C22 1.475(2) . ?
C33 C34 1.408(2) . ?
C33 C38 1.408(2) . ?
C21 C22 1.420(2) . ?
C21 C26 1.393(2) . ?
O53 C52 1.406(3) . ?
O53 C54 1.395(3) . ?
C22 C23 1.389(2) . ?
C42 C43 1.413(2) . ?
C42 C47 1.412(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.423(2) . ?
C34 C35 1.393(2) . ?
C34 C39 1.501(3) . ?
C38 C37 1.395(2) . ?
C38 C40 1.508(3) . ?
C43 C44 1.394(3) . ?
C43 C48 1.504(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C26 C27 1.424(3) . ?
C26 C25 1.423(3) . ?
C47 C46 1.397(3) . ?
C47 C49 1.506(3) . ?
C36 H36 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.373(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.424(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C27 H27 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.500(3) . ?
C3 C4 1.499(3) . ?
C3 H3A 1.01(3) . ?
C3 H3B 0.98(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.504(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.499(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.498(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.501(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.501(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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
K1 O11 C10 C9 -54.22(18) . . . . ?
K1 O11 C12 C13 -47.97(18) . . . . ?
K1 O8 C7 C6 53.78(18) . . . . ?
K1 O8 C9 C10 -40.72(18) . . . . ?
K1 O14 C13 C12 -51.45(17) . . . . ?
K1 O14 C15 C16 62.46(15) . . . . ?
K1 O2 C3 C4 78.30(14) . . . . ?
K1 O2 C19 C18 -71.68(15) . . . . ?
K1 O5 C6 C7 34.9(2) . . . . ?
K1 O5 C4 C3 -8.3(2) . . . . ?
K1 O17 C16 C15 30.56(19) . . . . ?
K1 O17 C18 C19 -23.2(2) . . . . ?
K1 N32 C30 C20 -171.78(13) . . . . ?
K1 N32 C30 C31 9.6(2) . . . . ?
K1 N32 C33 C34 83.22(18) . . . . ?
K1 N32 C33 C38 -94.91(16) . . . . ?
K1 N41 C31 C30 -6.8(2) . . . . ?
K1 N41 C31 C22 171.21(14) . . . . ?
K1 N41 C42 C43 -67.84(19) . . . . ?
K1 N41 C42 C47 106.01(16) . . . . ?
O11 C10 C9 O8 64.8(2) . . . . ?
O14 C13 C12 O11 66.1(2) . . . . ?
O2 C3 C4 O5 -55.2(2) . . . . ?
O2 C19 C18 O17 69.5(2) . . . . ?
O5 C6 C7 O8 -55.8(2) . . . . ?
O17 C16 C15 O14 -63.13(19) . . . . ?
N32 C30 C20 C21 179.88(17) . . . . ?
N32 C30 C20 C29 -1.9(3) . . . . ?
N32 C30 C31 N41 -1.8(3) . . . . ?
N32 C30 C31 C22 179.80(15) . . . . ?
N32 C33 C34 C35 -178.68(16) . . . . ?
N32 C33 C34 C39 4.0(2) . . . . ?
N32 C33 C38 C37 179.52(15) . . . . ?
N32 C33 C38 C40 -1.0(2) . . . . ?
N41 C31 C22 C21 -178.41(17) . . . . ?
N41 C31 C22 C23 1.0(3) . . . . ?
N41 C42 C43 C44 174.37(16) . . . . ?
N41 C42 C43 C48 -7.4(2) . . . . ?
N41 C42 C47 C46 -173.91(16) . . . . ?
N41 C42 C47 C49 5.8(3) . . . . ?
O50 C51 C52 O53 -175.90(19) . . . . ?
C30 N32 C33 C34 -89.8(2) . . . . ?
C30 N32 C33 C38 92.12(19) . . . . ?
C30 C20 C21 C22 1.28(19) . . . . ?
C30 C20 C21 C26 -179.56(16) . . . . ?
C30 C20 C29 C28 -178.66(18) . . . . ?
C30 C31 C22 C21 -0.15(18) . . . . ?
C30 C31 C22 C23 179.24(19) . . . . ?
C20 C30 C31 N41 179.36(15) . . . . ?
C20 C30 C31 C22 0.91(18) . . . . ?
C20 C21 C22 C31 -0.73(19) . . . . ?
C20 C21 C22 C23 179.76(15) . . . . ?
C20 C21 C26 C27 -1.6(3) . . . . ?
C20 C21 C26 C25 179.72(16) . . . . ?
C20 C29 C28 C27 -0.8(3) . . . . ?
C31 N41 C42 C43 116.10(18) . . . . ?
C31 N41 C42 C47 -70.1(2) . . . . ?
C31 C30 C20 C21 -1.34(18) . . . . ?
C31 C30 C20 C29 176.92(19) . . . . ?
C31 C22 C23 C24 -179.00(19) . . . . ?
C33 N32 C30 C20 1.7(3) . . . . ?
C33 N32 C30 C31 -176.94(15) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C33 C38 C37 C36 -1.2(3) . . . . ?
C21 C20 C29 C28 -0.5(2) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C21 C26 C27 C28 0.1(3) . . . . ?
C21 C26 C25 C24 0.9(3) . . . . ?
C22 C21 C26 C27 177.45(16) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C42 N41 C31 C30 169.51(15) . . . . ?
C42 N41 C31 C22 -12.4(3) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C42 C47 C46 C45 -0.2(3) . . . . ?
C29 C20 C21 C22 -177.34(15) . . . . ?
C29 C20 C21 C26 1.8(3) . . . . ?
C29 C28 C27 C26 1.1(3) . . . . ?
C34 C33 C38 C37 1.4(2) . . . . ?
C34 C33 C38 C40 -179.08(16) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C38 C33 C34 C35 -0.6(2) . . . . ?
C38 C33 C34 C39 -177.90(16) . . . . ?
C38 C37 C36 C35 0.1(3) . . . . ?
C43 C42 C47 C46 -0.1(3) . . . . ?
C43 C42 C47 C49 179.59(17) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C26 C21 C22 C31 -179.88(16) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C26 C25 C24 C23 0.0(3) . . . . ?
C47 C42 C43 C44 0.4(3) . . . . ?
C47 C42 C43 C48 178.64(16) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C40 C38 C37 C36 179.32(17) . . . . ?
C27 C26 C25 C24 -177.63(19) . . . . ?
C6 O5 C4 C3 -172.51(16) . . . . ?
C3 O2 C19 C18 -168.49(16) . . . . ?
C39 C34 C35 C36 176.77(17) . . . . ?
C10 O11 C12 C13 178.62(15) . . . . ?
C48 C43 C44 C45 -178.69(18) . . . . ?
C13 O14 C15 C16 -171.89(15) . . . . ?
C16 O17 C18 C19 -178.06(16) . . . . ?
C7 O8 C9 C10 -177.06(16) . . . . ?
C9 O8 C7 C6 -169.82(16) . . . . ?
C12 O11 C10 C9 82.10(19) . . . . ?
C4 O5 C6 C7 -161.65(16) . . . . ?
C19 O2 C3 C4 179.31(16) . . . . ?
C25 C26 C27 C28 178.67(19) . . . . ?
C18 O17 C16 C15 -174.34(16) . . . . ?
C15 O14 C13 C12 -174.51(15) . . . . ?
C49 C47 C46 C45 -179.86(18) . . . . ?
C54 O53 C52 C51 -177.4(2) . . . . ?
C55 O50 C51 C52 -173.2(2) . . . . ?
