#------------------------------------------------------------------------------
#$Date: 2025-12-10 02:58:29 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304156 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064159.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_7064159
loop_
_publ_author_name
'Bardonov, Daniil'
'Nasyrova, Darina'
'Metlin, Mikhail T.'
'Minyaev, Mikhail E.'
'Taydakov, Ilya V.'
'Roitershtein, Dmitrii M.'
_publ_section_title
;
 Synthesis, Structural and Photophysical Studies of Mono-and Dinuclear
 Alkali Metal 2,6-dibenzhydryl-4-methylphenolates
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03734D
_journal_year                    2026
_chemical_formula_moiety         'C66 H54 K2 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H70 K2 O4'
_chemical_formula_weight         1101.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.4570(10)
_cell_angle_beta                 99.1840(10)
_cell_angle_gamma                111.1630(10)
_cell_formula_units_Z            1
_cell_length_a                   10.76690(10)
_cell_length_b                   11.3608(2)
_cell_length_c                   12.8692(2)
_cell_measurement_reflns_used    30255
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      79.1170
_cell_measurement_theta_min      3.4770
_cell_volume                     1445.50(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  28.00   0.50    0.20    --  -45.46  71.00 136.00  194
  2  ω   -118.00 -22.00   0.50    0.20    --  -45.46 -71.00   5.00  192
  3  ω     22.00 118.00   0.50    0.20    --   45.46  71.00 136.00  192
  4  ω   -167.00 -70.00   0.50    1.04    --  -93.75 -71.00   5.00  194
  5  ω    -89.00 -20.00   0.50    1.04    --  -93.75  71.00 136.00  138
  6  ω     92.00 178.00   0.50    1.04    --  115.25  71.00 136.00  172
  7  ω     43.00  89.00   0.50    1.04    --  115.25 -71.00   5.00   92
  8  ω    -86.00 -13.00   0.50    0.20    --  -45.46 125.00 -90.00  146
  9  ω    -26.00  33.00   0.50    0.20    --  -45.46  19.00-120.00  118
 10  ω    -27.00  69.00   0.50    0.20    --   45.46 -71.00   5.00  192
 11  ω     34.00  94.00   0.50    0.20    --   45.46-125.00-150.00  120
 12  ω    -32.00  26.00   0.50    0.20    --   45.46 -19.00   0.00  116
 13  ω    -32.00  26.00   0.50    0.20    --   45.46 -19.00-150.00  116
 14  ω     34.00  94.00   0.50    0.20    --   45.46-125.00  60.00  120
 15  ω    -51.00 -20.00   0.50    1.04    --  -93.75  45.00 -30.00   62
 16  ω    -51.00 -20.00   0.50    1.04    --  -93.75  45.00   0.00   62
 17  ω     97.00 178.00   0.50    1.04    --  115.25  45.00  60.00  162
 18  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00   0.00  124
 19  ω     97.00 178.00   0.50    1.04    --  115.25  45.00  90.00  162
 20  ω     43.00 105.00   0.50    1.04    --  115.25 -77.00 120.00  124
 21  ω     45.00 111.00   0.50    1.04    --  115.25-125.00  90.00  132
 22  ω     43.00  71.00   0.50    1.04    --  115.25 -61.00 150.00   56
 23  ω     45.00 108.00   0.50    1.04    --  115.25-108.00 -97.83  126
 24  ω     45.00 111.00   0.50    1.04    --  115.25-125.00 -60.00  132
 25  ω     45.00 111.00   0.50    1.04    --  115.25-125.00-120.00  132
 26  ω     45.00 111.00   0.50    1.04    --  115.25-125.00 150.00  132
 27  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00 -60.00  124
 28  ω     97.00 178.00   0.50    1.04    --  115.25  45.00 120.00  162
 29  ω     43.00  71.00   0.50    1.04    --  115.25 -61.00-150.00   56
 30  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00 -30.00  124
 31  ω     43.00 122.00   0.50    1.04    --  115.25-139.00-137.19  158
 32  ω     90.00 178.00   0.50    1.04    --  115.25  15.00 -90.00  176
 33  ω     45.00 111.00   0.50    1.04    --  115.25-125.00 120.00  132
 34  ω     45.00 111.00   0.50    1.04    --  115.25-125.00-180.00  132
 35  ω     43.00 146.00   0.50    1.04    --  115.25 -88.00  42.64  206
 36  ω     44.00 107.00   0.50    1.04    --  115.25-102.00 -43.63  126
 37  ω     43.00 105.00   0.50    1.04    --  115.25 -77.00 150.00  124
 38  ω     96.00 178.00   0.50    1.04    --  115.25  61.00 150.00  164
 39  ω     96.00 178.00   0.50    1.04    --  115.25  61.00 -90.00  164
 40  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00  60.00  124
 41  ω     89.00 178.00   0.50    1.04    --  115.25  77.00-150.00  178
 42  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00 -90.00  124
 43  ω     96.00 178.00   0.50    1.04    --  115.25  61.00 -60.00  164
 44  ω    101.00 178.00   0.50    1.04    --  115.25  78.00-129.73  154
 45  ω     43.00 105.00   0.50    1.04    --  115.25 -77.00  60.00  124
 46  ω     43.00 105.00   0.50    1.04    --  115.25 -77.00-180.00  124
 47  ω     43.00 105.00   0.50    1.04    --  115.25 -95.00 150.00  124
 48  ω     44.00 107.00   0.50    1.04    --  115.25-103.00-148.71  126
 49  ω     99.00 130.00   0.50    1.04    --  115.25  77.00   0.00   62
 50  ω    153.00 178.00   0.50    1.04    --  115.25  77.00   0.00   50
 51  ω    101.00 151.00   0.50    1.04    --  115.25  45.00 150.00  100
 52  ω     43.00  69.00   0.50    1.04    --  115.25 -61.00  60.00   52
 53  ω     43.00  71.00   0.50    1.04    --  115.25 -61.00-120.00   56
 54  ω     56.00 102.00   0.50    1.04    --  115.25 -95.00-180.00   92
 55  ω     97.00 124.00   0.50    1.04    --  115.25  45.00   0.00   54
 56  ω    143.00 173.00   0.50    1.04    --  115.25  45.00   0.00   60
 57  ω    109.00 177.00   0.50    1.04    --  115.25  30.00 -90.00  136
 58  ω     95.00 128.00   0.50    1.04    --  115.25 125.00 120.00   66
 59  ω    140.00 166.00   0.50    1.04    --  115.25 125.00 120.00   52
 60  ω    103.00 132.00   0.50    1.04    --  115.25 125.00 150.00   58
 61  ω    138.00 178.00   0.50    1.04    --  115.25 125.00 150.00   80
 62  ω     79.00 105.00   0.50    1.04    --  115.25 -95.00 120.00   52
 63  ω     68.00  94.00   0.50    1.04    --  115.25 -95.00-120.00   52
 64  ω     80.00 105.00   0.50    1.04    --  115.25 -77.00 -90.00   50
 65  ω     48.00  78.00   0.50    1.04    --  115.25 -77.00 -30.00   60
 66  ω     44.00  71.00   0.50    1.04    --  115.25 -95.00-150.00   54
 67  ω    152.00 178.00   0.50    1.04    --  115.25  15.00   0.00   52
 68  ω     98.00 177.00   0.50    1.04    --  115.25  45.00 -30.00  158
 69  ω     74.00 108.00   0.50    1.04    --  115.25-125.00  60.00   68
 70  ω    123.00 149.00   0.50    1.04    --  115.25  45.00 -60.00   52
 71  ω    130.00 155.00   0.50    1.04    --  115.25  45.00  30.00   50
 72  ω    113.00 139.00   0.50    1.04    --  115.25  30.00   0.00   52
 73  ω    100.00 125.00   0.50    1.04    --  115.25  30.00  60.00   50
 74  ω    106.00 147.00   0.50    1.04    --  115.25 125.00 -30.00   82
 75  ω    104.00 171.00   0.50    1.04    --  115.25 125.00-180.00  134
 76  ω    134.00 165.00   0.50    1.04    --  115.25 125.00  30.00   62
 77  ω    100.00 140.00   0.50    1.04    --  115.25 -81.00  -5.68   80
;
_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      -0.1297105000
_diffrn_orient_matrix_UB_12      -0.0947950000
_diffrn_orient_matrix_UB_13      0.0313219000
_diffrn_orient_matrix_UB_21      0.0118153000
_diffrn_orient_matrix_UB_22      0.0935870000
_diffrn_orient_matrix_UB_23      0.0916883000
_diffrn_orient_matrix_UB_31      -0.0855216000
_diffrn_orient_matrix_UB_32      0.0592237000
_diffrn_orient_matrix_UB_33      -0.0734316000
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.832
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0399
_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)+(0.0483P)²+0.8165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6142
_reflns_number_total             6250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           koar12cr4
_cod_database_code               7064159
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20O6K
_chemical_oxdiff_usercomment     KOAr12cr4
_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.
;
_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
 O2A-C34A \\sim O2B-C34B \\sim O2C-C34C
 with sigma of 0.003
 C34A-C35A \\sim C34B-C35B \\sim C34C-C35C
 with sigma of 0.003
 C35A-C36A \\sim C35B-C36B \\sim C35C-C36C
 with sigma of 0.003
 C36A-C37A \\sim C36B-C37B \\sim C36C-C37C
 with sigma of 0.003
 C37A-O2A \\sim C37B-O2B \\sim C37C-O2C
 with sigma of 0.003
 C34A-C37A \\sim C34B-C37B \\sim C34C-C37C
 with sigma of 0.003
 O2A-C35A \\sim O2B-C35B \\sim O2C-C35C
 with sigma of 0.003
 O2A-C36A \\sim O2B-C36B \\sim O2C-C36C
 with sigma of 0.003
 C34A-C36A \\sim C34B-C36B \\sim C34C-C36C
 with sigma of 0.003
 C35A-C37A \\sim C35B-C37B \\sim C35C-C37C
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O2A) = Uanis(O2B) = Uanis(O2C)
Uanis(C34A) = Uanis(C34B) = Uanis(C34C)
Uanis(C35A) = Uanis(C35B) = Uanis(C35C)
Uanis(C36A) = Uanis(C36B) = Uanis(C36C)
Uanis(C37A) = Uanis(C37B) = Uanis(C37C)
4. Others
 1*[Sof(C34A)+Sof(H34A)+Sof(H34B)+Sof(C35A)+Sof(H35A)+Sof(H35B)+Sof(C37A)+
 Sof(H37A)+Sof(H37B)+Sof(C36A)+Sof(H36A)+Sof(H36B)+Sof(O2A)]+1*[Sof(C34B)+
 Sof(H34C)+Sof(H34D)+Sof(C35B)+Sof(H35C)+Sof(H35D)+Sof(C37B)+Sof(H37C)+
 Sof(H37D)+Sof(C36B)+Sof(H36C)+Sof(H36D)+Sof(O2B)]+1*[Sof(C34C)+Sof(H34E)+
 Sof(H34F)+Sof(C35C)+Sof(H35E)+Sof(H35F)+Sof(C37C)+Sof(H37E)+Sof(H37F)+
 Sof(C36C)+Sof(H36E)+Sof(H36F)+Sof(O2C)]=1 with esd of 0
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(O2A)=FVAR(1)
 Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C37B)=
 Sof(H37C)=Sof(H37D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(O2B)=FVAR(2)
 Sof(C34C)=Sof(H34E)=Sof(H34F)=Sof(C35C)=Sof(H35E)=Sof(H35F)=Sof(C37C)=
 Sof(H37E)=Sof(H37F)=Sof(C36C)=Sof(H36E)=Sof(H36F)=Sof(O2C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C21(H21), C23(H23), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C34A(H34A,H34B), C35A(H35A,H35B), C37A(H37A,H37B), C36A(H36A,H36B), C34B(H34C,
 H34D), C35B(H35C,H35D), C37B(H37C,H37D), C36B(H36C,H36D), C34C(H34E,H34F),
 C35C(H35E,H35F), C37C(H37E,H37F), C36C(H36E,H36F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.35683(3) 0.35694(3) -0.07612(2) 0.01960(9) Uani 1 1 d . . . . .
O1 O 0.40153(10) 0.50034(9) 0.08904(7) 0.01876(19) Uani 1 1 d . . . . .
C1 C 0.34203(13) 0.50676(12) 0.16887(10) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.26345(13) 0.58447(12) 0.16899(10) 0.0162(2) Uani 1 1 d . . . . .
C3 C 0.19788(13) 0.58694(12) 0.25341(10) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.145679 0.638979 0.251955 0.021 Uiso 1 1 calc R U . . .
C4 C 0.20636(13) 0.51529(13) 0.34034(10) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.28871(13) 0.44425(12) 0.34273(10) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.298321 0.397167 0.402135 0.021 Uiso 1 1 calc R U . . .
C6 C 0.35724(13) 0.44049(12) 0.26034(10) 0.0168(2) Uani 1 1 d . . . . .
C7 C 0.26457(13) 0.66645(12) 0.07591(10) 0.0171(2) Uani 1 1 d . . . . .
H7 H 0.242092 0.608952 0.010788 0.021 Uiso 1 1 calc R U . . .
C8 C 0.40591(13) 0.76526(12) 0.07599(11) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.49776(14) 0.81758(13) 0.16893(11) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.466626 0.799707 0.238306 0.025 Uiso 1 1 calc R U . . .
C10 C 0.62607(14) 0.90770(14) 0.16636(12) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.685673 0.952364 0.233669 0.029 Uiso 1 1 calc R U . . .
C11 C 0.66446(15) 0.94635(14) 0.07020(13) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.751894 1.007162 0.068236 0.029 Uiso 1 1 calc R U . . .
C12 C 0.57392(15) 0.89531(14) -0.02293(12) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.599449 0.921090 -0.088900 0.030 Uiso 1 1 calc R U . . .
C13 C 0.44604(15) 0.80657(14) -0.01959(11) 0.0218(3) Uani 1 1 d . . . . .
H13 H 0.384544 0.773251 -0.083726 0.026 Uiso 1 1 calc R U . . .
C14 C 0.15915(13) 0.72774(12) 0.06589(10) 0.0177(3) Uani 1 1 d . . . . .
C15 C 0.04107(14) 0.67781(13) -0.00923(11) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.026573 0.604677 -0.052968 0.026 Uiso 1 1 calc R U . . .
C16 C -0.05585(14) 0.73366(14) -0.02099(12) 0.0253(3) Uani 1 1 d . . . . .
H16 H -0.135211 0.699005 -0.072925 0.030 Uiso 1 1 calc R U . . .
C17 C -0.03658(15) 0.83953(14) 0.04290(13) 0.0262(3) Uani 1 1 d . . . . .
H17 H -0.102387 0.877861 0.034830 0.031 Uiso 1 1 calc R U . . .
C18 C 0.07988(15) 0.88957(14) 0.11912(13) 0.0251(3) Uani 1 1 d . . . . .
H18 H 0.092996 0.961613 0.163724 0.030 Uiso 1 1 calc R U . . .
C19 C 0.17697(14) 0.83433(13) 0.13008(11) 0.0211(3) Uani 1 1 d . . . . .
H19 H 0.256407 0.869536 0.181875 0.025 Uiso 1 1 calc R U . . .
C20 C 0.13278(15) 0.51924(15) 0.43024(11) 0.0232(3) Uani 1 1 d . . . . .
H20A H 0.154170 0.467252 0.485510 0.035 Uiso 1 1 calc R U . . .
H20B H 0.035064 0.486219 0.404183 0.035 Uiso 1 1 calc R U . . .
H20C H 0.161393 0.606801 0.459308 0.035 Uiso 1 1 calc R U . . .
C21 C 0.46251(13) 0.37925(12) 0.26654(10) 0.0175(3) Uani 1 1 d . . . . .
H21 H 0.447811 0.334286 0.195933 0.021 Uiso 1 1 calc R U . . .
C22 C 0.60490(13) 0.48106(13) 0.28273(10) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.70958(15) 0.45640(15) 0.24694(12) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.694875 0.367777 0.222736 0.029 Uiso 1 1 calc R U . . .
C24 C 0.83799(15) 0.54923(16) 0.25552(13) 0.0290(3) Uani 1 1 d . . . . .
H24 H 0.913081 0.527257 0.234851 0.035 Uiso 1 1 calc R U . . .
C25 C 0.86567(15) 0.66852(15) 0.30248(13) 0.0283(3) Uani 1 1 d . . . . .
H25 H 0.953095 0.732370 0.307789 0.034 Uiso 1 1 calc R U . . .
C26 C 0.76371(15) 0.69337(14) 0.34168(12) 0.0260(3) Uani 1 1 d . . . . .
H26 H 0.782232 0.773969 0.375574 0.031 Uiso 1 1 calc R U . . .
C27 C 0.63470(14) 0.60066(13) 0.33147(11) 0.0213(3) Uani 1 1 d . . . . .
H27 H 0.564236 0.617878 0.364267 0.026 Uiso 1 1 calc R U . . .
C28 C 0.44766(14) 0.28011(13) 0.34683(11) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.34863(16) 0.15982(15) 0.32133(13) 0.0289(3) Uani 1 1 d . . . . .
H29 H 0.294372 0.140076 0.253034 0.035 Uiso 1 1 calc R U . . .
C30 C 0.32817(19) 0.06839(16) 0.39444(15) 0.0370(4) Uani 1 1 d . . . . .
H30 H 0.258848 -0.012580 0.376451 0.044 Uiso 1 1 calc R U . . .
C31 C 0.40904(18) 0.09509(16) 0.49410(14) 0.0327(4) Uani 1 1 d . . . . .
H31 H 0.395395 0.032694 0.544220 0.039 Uiso 1 1 calc R U . . .
C32 C 0.50902(17) 0.21300(16) 0.51915(12) 0.0288(3) Uani 1 1 d . . . . .
H32 H 0.565662 0.231470 0.586461 0.035 Uiso 1 1 calc R U . . .
C33 C 0.52755(15) 0.30522(14) 0.44643(11) 0.0241(3) Uani 1 1 d . . . . .
H33 H 0.595864 0.386578 0.465212 0.029 Uiso 1 1 calc R U . . .
C34A C 0.0091(4) 0.9138(4) 0.6219(4) 0.0520(10) Uani 0.639(3) 1 d D . P A 1
H34A H -0.068390 0.860247 0.568668 0.062 Uiso 0.639(3) 1 calc R U P A 1
H34B H 0.004428 0.998882 0.629049 0.062 Uiso 0.639(3) 1 calc R U P A 1
C35A C 0.0080(6) 0.8559(6) 0.7248(3) 0.0334(8) Uani 0.639(3) 1 d D . P A 1
H35A H -0.084231 0.796896 0.729754 0.040 Uiso 0.639(3) 1 calc R U P A 1
H35B H 0.038733 0.922053 0.783732 0.040 Uiso 0.639(3) 1 calc R U P A 1
C37A C 0.1683(4) 0.8153(4) 0.6321(3) 0.0506(9) Uani 0.639(3) 1 d D U P A 1
H37A H 0.267457 0.838293 0.649555 0.061 Uiso 0.639(3) 1 calc R U P A 1
H37B H 0.130160 0.742076 0.579080 0.061 Uiso 0.639(3) 1 calc R U P A 1
C36A C 0.1055(5) 0.7846(5) 0.7291(3) 0.0352(6) Uani 0.639(3) 1 d D U P A 1
H36A H 0.175622 0.813023 0.793460 0.042 Uiso 0.639(3) 1 calc R U P A 1
H36B H 0.055887 0.692322 0.729269 0.042 Uiso 0.639(3) 1 calc R U P A 1
O2A O 0.1356(5) 0.9220(4) 0.5923(4) 0.0633(8) Uani 0.639(3) 1 d D . P A 1
C34B C 0.0177(16) 0.8762(18) 0.6171(12) 0.0520(10) Uani 0.166(2) 1 d D . P B 2
H34C H -0.075122 0.836013 0.576508 0.062 Uiso 0.166(2) 1 calc R U P B 2
H34D H 0.045149 0.969160 0.615560 0.062 Uiso 0.166(2) 1 calc R U P B 2
C35B C 0.022(2) 0.840(2) 0.7268(12) 0.0334(8) Uani 0.166(2) 1 d D . P B 2
H35C H -0.067175 0.778587 0.736414 0.040 Uiso 0.166(2) 1 calc R U P B 2
H35D H 0.047223 0.914856 0.776247 0.040 Uiso 0.166(2) 1 calc R U P B 2
C37B C 0.2024(11) 0.8086(14) 0.6553(10) 0.0506(9) Uani 0.166(2) 1 d D . P B 2
H37C H 0.287293 0.883423 0.673593 0.061 Uiso 0.166(2) 1 calc R U P B 2
H37D H 0.224462 0.735948 0.632914 0.061 Uiso 0.166(2) 1 calc R U P B 2
C36B C 0.1292(15) 0.7787(15) 0.7473(8) 0.0352(6) Uani 0.166(2) 1 d D . P B 2
H36C H 0.192139 0.814906 0.814368 0.042 Uiso 0.166(2) 1 calc R U P B 2
H36D H 0.085902 0.686029 0.750858 0.042 Uiso 0.166(2) 1 calc R U P B 2
O2B O 0.1091(11) 0.8343(11) 0.5725(7) 0.0633(8) Uani 0.166(2) 1 d D . P B 2
C34C C 0.0515(12) 0.9635(10) 0.6650(10) 0.0520(10) Uani 0.195(3) 1 d D . P C 3
H34E H -0.037869 0.951685 0.622428 0.062 Uiso 0.195(3) 1 calc R U P C 3
H34F H 0.091012 1.050291 0.699558 0.062 Uiso 0.195(3) 1 calc R U P C 3
C35C C 0.0372(14) 0.8692(12) 0.7447(8) 0.0334(8) Uani 0.195(3) 1 d D . P C 3
H35E H -0.059498 0.822709 0.747600 0.040 Uiso 0.195(3) 1 calc R U P C 3
H35F H 0.083716 0.911217 0.815317 0.040 Uiso 0.195(3) 1 calc R U P C 3
C37C C 0.1330(15) 0.8144(11) 0.6034(10) 0.0506(9) Uani 0.195(3) 1 d D . P C 3
H37E H 0.220487 0.808901 0.594532 0.061 Uiso 0.195(3) 1 calc R U P C 3
H37F H 0.061014 0.758488 0.547549 0.061 Uiso 0.195(3) 1 calc R U P C 3
C36C C 0.1020(17) 0.7782(12) 0.7109(10) 0.0352(6) Uani 0.195(3) 1 d D . P C 3
H36E H 0.185726 0.788055 0.760912 0.042 Uiso 0.195(3) 1 calc R U P C 3
H36F H 0.038618 0.689281 0.707909 0.042 Uiso 0.195(3) 1 calc R U P C 3
O2C O 0.1392(17) 0.9442(12) 0.5992(12) 0.0633(8) Uani 0.195(3) 1 d D . P C 3
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'
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
O1 K1 O1 82.62(3) . 2_665 ?
O1 K1 C8 59.75(3) 2_665 2_665 ?
O1 K1 C8 111.81(3) . 2_665 ?
O1 K1 C9 136.29(3) . 2_665 ?
O1 K1 C9 72.12(3) 2_665 2_665 ?
O1 K1 C10 144.06(4) . 2_665 ?
O1 K1 C10 96.75(3) 2_665 2_665 ?
O1 K1 C11 109.45(3) 2_665 2_665 ?
O1 K1 C11 123.26(4) . 2_665 ?
O1 K1 C13 74.38(3) 2_665 2_665 ?
O1 K1 C13 97.40(3) . 2_665 ?
O1 K1 C22 63.60(3) 2_665 2_665 ?
O1 K1 C22 110.99(3) . 2_665 ?
O1 K1 C23 81.00(3) 2_665 2_665 ?
O1 K1 C23 97.72(4) . 2_665 ?
O1 K1 C24 105.37(4) . 2_665 ?
O1 K1 C24 104.96(4) 2_665 2_665 ?
O1 K1 C25 112.76(3) 2_665 2_665 ?
O1 K1 C25 127.64(4) . 2_665 ?
O1 K1 C27 73.15(3) 2_665 2_665 ?
O1 K1 C27 135.42(3) . 2_665 ?
C8 K1 C11 49.74(3) 2_665 2_665 ?
C8 K1 C13 23.99(3) 2_665 2_665 ?
C8 K1 C25 119.17(4) 2_665 2_665 ?
C8 K1 C27 87.60(3) 2_665 2_665 ?
C9 K1 C8 24.49(3) 2_665 2_665 ?
C9 K1 C10 24.63(3) 2_665 2_665 ?
C9 K1 C11 42.70(3) 2_665 2_665 ?
C9 K1 C13 42.10(3) 2_665 2_665 ?
C9 K1 C24 115.19(4) 2_665 2_665 ?
C9 K1 C25 95.32(4) 2_665 2_665 ?
C9 K1 C27 70.11(3) 2_665 2_665 ?
C10 K1 C8 43.16(3) 2_665 2_665 ?
C10 K1 C11 24.07(4) 2_665 2_665 ?
C10 K1 C13 48.92(4) 2_665 2_665 ?
C10 K1 C24 109.41(4) 2_665 2_665 ?
C10 K1 C25 85.90(4) 2_665 2_665 ?
C10 K1 C27 76.88(4) 2_665 2_665 ?
C11 K1 C13 41.68(4) 2_665 2_665 ?
C11 K1 C25 99.22(4) 2_665 2_665 ?
C13 K1 C25 134.58(4) 2_665 2_665 ?
C22 K1 C8 100.40(3) 2_665 2_665 ?
C22 K1 C9 89.21(3) 2_665 2_665 ?
C22 K1 C10 100.46(4) 2_665 2_665 ?
C22 K1 C11 124.24(4) 2_665 2_665 ?
C22 K1 C13 124.24(3) 2_665 2_665 ?
C22 K1 C23 24.90(3) 2_665 2_665 ?
C22 K1 C24 43.50(4) 2_665 2_665 ?
C22 K1 C25 50.09(4) 2_665 2_665 ?
C22 K1 C27 24.46(3) 2_665 2_665 ?
C23 K1 C8 125.30(4) 2_665 2_665 ?
C23 K1 C9 112.32(4) 2_665 2_665 ?
C23 K1 C10 117.77(4) 2_665 2_665 ?
C23 K1 C11 138.27(4) 2_665 2_665 ?
C23 K1 C13 149.06(4) 2_665 2_665 ?
C23 K1 C24 24.46(4) 2_665 2_665 ?
C23 K1 C25 42.46(4) 2_665 2_665 ?
C23 K1 C27 42.63(4) 2_665 2_665 ?
C24 K1 C8 136.39(4) 2_665 2_665 ?
C24 K1 C11 122.56(4) 2_665 2_665 ?
C24 K1 C13 156.98(4) 2_665 2_665 ?
C24 K1 C25 23.83(4) 2_665 2_665 ?
C24 K1 C27 49.28(4) 2_665 2_665 ?
C27 K1 C11 100.18(4) 2_665 2_665 ?
C27 K1 C13 110.77(3) 2_665 2_665 ?
C27 K1 C25 42.01(4) 2_665 2_665 ?
K1 O1 K1 97.38(3) . 2_665 ?
C1 O1 K1 124.00(8) . 2_665 ?
C1 O1 K1 138.26(8) . . ?
O1 C1 C2 121.16(12) . . ?
O1 C1 C6 121.41(12) . . ?
C2 C1 K1 115.08(8) . 2_665 ?
C6 C1 K1 112.09(8) . 2_665 ?
C6 C1 C2 117.39(12) . . ?
C1 C2 C7 115.58(11) . . ?
C3 C2 C1 120.12(12) . . ?
C3 C2 C7 124.21(12) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.16(12) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C20 120.79(12) . . ?
C5 C4 C3 117.72(12) . . ?
C5 C4 C20 121.45(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.79(12) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C21 115.89(11) . . ?
C5 C6 C1 120.61(12) . . ?
C5 C6 C21 123.17(12) . . ?
C2 C7 H7 106.5 . . ?
C2 C7 C8 111.34(10) . . ?
C8 C7 H7 106.5 . . ?
C14 C7 C2 114.46(11) . . ?
C14 C7 H7 106.5 . . ?
C14 C7 C8 111.03(11) . . ?
C7 C8 K1 113.88(8) . 2_665 ?
C9 C8 K1 75.30(8) . 2_665 ?
C9 C8 C7 122.40(12) . . ?
C9 C8 C13 117.88(13) . . ?
C13 C8 K1 81.04(8) . 2_665 ?
C13 C8 C7 119.71(12) . . ?
K1 C9 H9 119.2 2_665 . ?
C8 C9 K1 80.22(8) . 2_665 ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.03(13) . . ?
C10 C9 K1 79.06(8) . 2_665 ?
C10 C9 H9 119.2 . . ?
K1 C10 H10 119.7 2_665 . ?
C9 C10 K1 76.31(8) . 2_665 ?
C9 C10 H10 119.7 . . ?
C11 C10 K1 81.21(9) . 2_665 ?
C11 C10 C9 120.10(14) . . ?
C11 C10 H10 119.7 . . ?
K1 C11 H11 115.6 2_665 . ?
C10 C11 K1 74.73(8) . 2_665 ?
C10 C11 H11 120.3 . . ?
C12 C11 K1 80.11(9) . 2_665 ?
C12 C11 C10 119.49(13) . . ?
C12 C11 H11 120.3 . . ?
K1 C12 H12 117.3 2_665 . ?
C11 C12 K1 76.29(8) . 2_665 ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.02(13) . . ?
C13 C12 K1 77.23(8) . 2_665 ?
C13 C12 H12 120.0 . . ?
K1 C13 H13 117.2 2_665 . ?
C8 C13 K1 74.96(8) . 2_665 ?
C8 C13 H13 119.3 . . ?
C12 C13 K1 79.24(8) . 2_665 ?
C12 C13 C8 121.47(13) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C7 120.02(12) . . ?
C15 C14 C19 118.27(12) . . ?
C19 C14 C7 121.71(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.01(13) . . ?
C16 C15 H15 119.5 . . ?
K1 C16 H16 65.2 2_565 . ?
C15 C16 K1 128.59(10) . 2_565 ?
C15 C16 H16 120.0 . . ?
C17 C16 K1 78.22(9) . 2_565 ?
C17 C16 C15 120.08(13) . . ?
C17 C16 H16 120.0 . . ?
K1 C17 H17 65.1 2_565 . ?
C16 C17 K1 78.74(9) . 2_565 ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.63(13) . . ?
C18 C17 K1 128.24(10) . 2_565 ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.18(14) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.83(13) . . ?
C18 C19 H19 119.6 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 H21 106.6 . . ?
C6 C21 C22 110.19(11) . . ?
C22 C21 H21 106.6 . . ?
C28 C21 C6 113.67(11) . . ?
C28 C21 H21 106.6 . . ?
C28 C21 C22 112.72(11) . . ?
C21 C22 K1 109.71(8) . 2_665 ?
C23 C22 K1 77.56(8) . 2_665 ?
C23 C22 C21 120.07(12) . . ?
C27 C22 K1 81.56(8) . 2_665 ?
C27 C22 C21 122.09(12) . . ?
C27 C22 C23 117.84(13) . . ?
K1 C23 H23 119.2 2_665 . ?
C22 C23 K1 77.55(8) . 2_665 ?
C22 C23 H23 119.2 . . ?
C24 C23 K1 80.64(9) . 2_665 ?
C24 C23 C22 121.28(14) . . ?
C24 C23 H23 119.2 . . ?
K1 C24 H24 119.7 2_665 . ?
C23 C24 K1 74.90(9) . 2_665 ?
C23 C24 H24 119.7 . . ?
C25 C24 K1 81.66(9) . 2_665 ?
C25 C24 C23 120.27(14) . . ?
C25 C24 H24 119.7 . . ?
K1 C25 H25 116.8 2_665 . ?
C24 C25 K1 74.52(9) . 2_665 ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.17(14) . . ?
C26 C25 K1 79.06(9) . 2_665 ?
C26 C25 H25 120.4 . . ?
K1 C26 H26 119.0 2_665 . ?
C25 C26 K1 77.40(9) . 2_665 ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.33(14) . . ?
C27 C26 K1 74.67(8) . 2_665 ?
C27 C26 H26 119.8 . . ?
K1 C27 H27 119.4 2_665 . ?
C22 C27 K1 73.98(8) . 2_665 ?
C22 C27 H27 119.4 . . ?
C26 C27 K1 81.59(9) . 2_665 ?
C26 C27 C22 121.06(13) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C21 119.28(13) . . ?
C33 C28 C21 122.47(13) . . ?
C33 C28 C29 118.23(13) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.88(15) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.18(16) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.27(15) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.41(15) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 121.00(14) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
H34A C34A H34B 108.9 . . ?
C35A C34A H34A 110.8 . . ?
C35A C34A H34B 110.8 . . ?
O2A C34A H34A 110.8 . . ?
O2A C34A H34B 110.8 . . ?
O2A C34A C35A 104.9(3) . . ?
C34A C35A H35A 110.5 . . ?
C34A C35A H35B 110.5 . . ?
C34A C35A C36A 106.0(2) . . ?
H35A C35A H35B 108.7 . . ?
C36A C35A H35A 110.5 . . ?
C36A C35A H35B 110.5 . . ?
H37A C37A H37B 108.8 . . ?
C36A C37A H37A 110.7 . . ?
C36A C37A H37B 110.7 . . ?
O2A C37A H37A 110.7 . . ?
O2A C37A H37B 110.7 . . ?
O2A C37A C36A 105.2(2) . . ?
C35A C36A H36A 110.6 . . ?
C35A C36A H36B 110.6 . . ?
C37A C36A C35A 105.6(2) . . ?
C37A C36A H36A 110.6 . . ?
C37A C36A H36B 110.6 . . ?
H36A C36A H36B 108.8 . . ?
C34A O2A C37A 108.4(2) . . ?
H34C C34B H34D 108.5 . . ?
C35B C34B H34C 110.3 . . ?
C35B C34B H34D 110.3 . . ?
O2B C34B H34C 110.3 . . ?
O2B C34B H34D 110.3 . . ?
O2B C34B C35B 107.2(3) . . ?
C34B C35B H35C 110.4 . . ?
C34B C35B H35D 110.4 . . ?
C34B C35B C36B 106.7(3) . . ?
H35C C35B H35D 108.6 . . ?
C36B C35B H35C 110.4 . . ?
C36B C35B H35D 110.4 . . ?
H37C C37B H37D 108.8 . . ?
C36B C37B H37C 110.8 . . ?
C36B C37B H37D 110.8 . . ?
O2B C37B H37C 110.8 . . ?
O2B C37B H37D 110.8 . . ?
O2B C37B C36B 104.9(3) . . ?
C35B C36B H36C 110.8 . . ?
C35B C36B H36D 110.8 . . ?
C37B C36B C35B 104.9(3) . . ?
C37B C36B H36C 110.8 . . ?
C37B C36B H36D 110.8 . . ?
H36C C36B H36D 108.8 . . ?
C34B O2B C37B 110.3(3) . . ?
H34E C34C H34F 108.6 . . ?
C35C C34C H34E 110.4 . . ?
C35C C34C H34F 110.4 . . ?
O2C C34C H34E 110.4 . . ?
O2C C34C H34F 110.4 . . ?
O2C C34C C35C 106.6(3) . . ?
C34C C35C H35E 110.4 . . ?
C34C C35C H35F 110.4 . . ?
C34C C35C C36C 106.6(2) . . ?
H35E C35C H35F 108.6 . . ?
C36C C35C H35E 110.4 . . ?
C36C C35C H35F 110.4 . . ?
H37E C37C H37F 108.9 . . ?
C36C C37C H37E 110.8 . . ?
C36C C37C H37F 110.8 . . ?
O2C C37C H37E 110.8 . . ?
O2C C37C H37F 110.8 . . ?
O2C C37C C36C 104.6(3) . . ?
C35C C36C H36E 110.7 . . ?
C35C C36C H36F 110.7 . . ?
C37C C36C C35C 105.0(3) . . ?
C37C C36C H36E 110.7 . . ?
C37C C36C H36F 110.7 . . ?
H36E C36C H36F 108.8 . . ?
C34C O2C C37C 109.2(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
K1 O1 2.5407(10) . ?
K1 O1 2.5538(10) 2_665 ?
K1 C8 3.3186(13) 2_665 ?
K1 C9 3.2573(14) 2_665 ?
K1 C10 3.2915(15) 2_665 ?
K1 C11 3.3720(15) 2_665 ?
K1 C13 3.3944(14) 2_665 ?
K1 C22 3.2415(13) 2_665 ?
K1 C23 3.2416(15) 2_665 ?
K1 C24 3.3128(16) 2_665 ?
K1 C25 3.4011(15) 2_665 ?
K1 C27 3.3359(14) 2_665 ?
O1 C1 1.3091(16) . ?
C1 C2 1.4265(18) . ?
C1 C6 1.4216(18) . ?
C2 C3 1.3922(18) . ?
C2 C7 1.5221(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3993(19) . ?
C4 C5 1.3953(19) . ?
C4 C20 1.5118(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3937(18) . ?
C6 C21 1.5220(17) . ?
C7 H7 1.0000 . ?
C7 C8 1.5304(18) . ?
C7 C14 1.5215(18) . ?
C8 C9 1.3959(19) . ?
C8 C13 1.3974(19) . ?
C9 H9 1.0000 . ?
C9 C10 1.397(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3968(19) . ?
C14 C19 1.3969(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5315(18) . ?
C21 C28 1.5175(18) . ?
C22 C23 1.3974(19) . ?
C22 C27 1.3964(19) . ?
C23 H23 1.0000 . ?
C23 C24 1.390(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.393(2) . ?
C28 C33 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(2) . ?
C33 H33 0.9500 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.483(3) . ?
C34A O2A 1.444(5) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.535(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C36A 1.498(4) . ?
C37A O2A 1.455(5) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.473(4) . ?
C34B O2B 1.428(5) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.534(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C36B 1.501(4) . ?
C37B O2B 1.451(5) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C34C C35C 1.474(4) . ?
C34C O2C 1.435(5) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C35C C36C 1.535(4) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C37C C36C 1.501(5) . ?
C37C O2C 1.454(5) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
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 O1 C1 K1 171.41(17) . . . 2_665 ?
K1 O1 C1 C2 -96.99(15) . . . . ?
K1 O1 C1 C2 91.60(13) 2_665 . . . ?
K1 O1 C1 C6 85.40(15) . . . . ?
K1 O1 C1 C6 -86.01(14) 2_665 . . . ?
K1 C1 C2 C3 -139.40(10) 2_665 . . . ?
K1 C1 C2 C7 37.28(13) 2_665 . . . ?
K1 C1 C6 C5 141.45(10) 2_665 . . . ?
K1 C1 C6 C21 -32.22(13) 2_665 . . . ?
K1 C8 C9 C10 70.82(12) 2_665 . . . ?
K1 C8 C13 C12 -66.98(13) 2_665 . . . ?
K1 C9 C10 C11 71.15(13) 2_665 . . . ?
K1 C10 C11 C12 68.96(13) 2_665 . . . ?
K1 C11 C12 C13 66.19(13) 2_665 . . . ?
K1 C12 C13 C8 64.79(12) 2_665 . . . ?
K1 C16 C17 C18 127.79(14) 2_565 . . . ?
K1 C17 C18 C19 100.10(15) 2_565 . . . ?
K1 C22 C23 C24 70.79(14) 2_665 . . . ?
K1 C22 C27 C26 -69.47(13) 2_665 . . . ?
K1 C23 C24 C25 70.64(14) 2_665 . . . ?
K1 C24 C25 C26 67.66(13) 2_665 . . . ?
K1 C25 C26 C27 63.60(13) 2_665 . . . ?
K1 C26 C27 C22 65.50(12) 2_665 . . . ?
O1 C1 C2 C3 178.13(12) . . . . ?
O1 C1 C2 C7 -5.19(18) . . . . ?
O1 C1 C6 C5 -177.35(12) . . . . ?
O1 C1 C6 C21 8.98(18) . . . . ?
C1 C2 C3 C4 0.28(19) . . . . ?
C1 C2 C7 C8 -64.76(14) . . . . ?
C1 C2 C7 C14 168.30(11) . . . . ?
C1 C6 C21 C22 69.05(14) . . . . ?
C1 C6 C21 C28 -163.33(11) . . . . ?
C2 C1 C6 C5 4.95(18) . . . . ?
C2 C1 C6 C21 -168.72(11) . . . . ?
C2 C3 C4 C5 2.90(19) . . . . ?
C2 C3 C4 C20 -179.41(12) . . . . ?
C2 C7 C8 K1 56.32(12) . . . 2_665 ?
C2 C7 C8 C9 -30.95(17) . . . . ?
C2 C7 C8 C13 149.56(12) . . . . ?
C2 C7 C14 C15 -102.56(14) . . . . ?
C2 C7 C14 C19 77.68(16) . . . . ?
C3 C2 C7 C8 111.77(14) . . . . ?
C3 C2 C7 C14 -15.17(18) . . . . ?
C3 C4 C5 C6 -2.10(19) . . . . ?
C4 C5 C6 C1 -1.9(2) . . . . ?
C4 C5 C6 C21 171.32(12) . . . . ?
C5 C6 C21 C22 -104.44(14) . . . . ?
C5 C6 C21 C28 23.18(18) . . . . ?
C6 C1 C2 C3 -4.16(18) . . . . ?
C6 C1 C2 C7 172.52(11) . . . . ?
C6 C21 C22 K1 -65.76(11) . . . 2_665 ?
C6 C21 C22 C23 -152.49(13) . . . . ?
C6 C21 C22 C27 26.57(17) . . . . ?
C6 C21 C28 C29 78.53(16) . . . . ?
C6 C21 C28 C33 -100.09(15) . . . . ?
C7 C2 C3 C4 -176.10(12) . . . . ?
C7 C8 C9 K1 109.22(11) . . . 2_665 ?
C7 C8 C9 C10 -179.96(12) . . . . ?
C7 C8 C13 K1 -112.45(11) . . . 2_665 ?
C7 C8 C13 C12 -179.43(12) . . . . ?
C7 C14 C15 C16 -178.92(13) . . . . ?
C7 C14 C19 C18 179.49(13) . . . . ?
C8 C7 C14 C15 130.34(13) . . . . ?
C8 C7 C14 C19 -49.42(16) . . . . ?
C8 C9 C10 K1 -71.44(12) . . . 2_665 ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C8 C13 K1 68.03(11) . . . 2_665 ?
C9 C8 C13 C12 1.1(2) . . . . ?
C9 C10 C11 K1 -68.51(13) . . . 2_665 ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 K1 -66.06(12) . . . 2_665 ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 K1 -65.69(13) . . . 2_665 ?
C11 C12 C13 C8 -0.9(2) . . . . ?
C13 C8 C9 K1 -71.28(11) . . . 2_665 ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C14 C7 C8 K1 -174.90(8) . . . 2_665 ?
C14 C7 C8 C9 97.84(15) . . . . ?
C14 C7 C8 C13 -81.65(15) . . . . ?
C14 C15 C16 K1 -99.84(15) . . . 2_565 ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C14 C19 C18 -0.3(2) . . . . ?
C15 C16 C17 K1 -127.99(14) . . . 2_565 ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C19 C14 C15 C16 0.8(2) . . . . ?
C20 C4 C5 C6 -179.77(12) . . . . ?
C21 C22 C23 K1 105.74(11) . . . 2_665 ?
C21 C22 C23 C24 176.53(13) . . . . ?
C21 C22 C27 K1 -108.02(12) . . . 2_665 ?
C21 C22 C27 C26 -177.50(13) . . . . ?
C21 C28 C29 C30 -177.17(15) . . . . ?
C21 C28 C33 C32 178.39(13) . . . . ?
C22 C21 C28 C29 -155.17(13) . . . . ?
C22 C21 C28 C33 26.21(18) . . . . ?
C22 C23 C24 K1 -69.15(13) . . . 2_665 ?
C22 C23 C24 C25 1.5(2) . . . . ?
C23 C22 C27 K1 71.05(12) . . . 2_665 ?
C23 C22 C27 C26 1.6(2) . . . . ?
C23 C24 C25 K1 -67.02(14) . . . 2_665 ?
C23 C24 C25 C26 0.6(2) . . . . ?
C24 C25 C26 K1 -65.21(13) . . . 2_665 ?
C24 C25 C26 C27 -1.6(2) . . . . ?
C25 C26 C27 K1 -65.01(13) . . . 2_665 ?
C25 C26 C27 C22 0.5(2) . . . . ?
C27 C22 C23 K1 -73.35(11) . . . 2_665 ?
C27 C22 C23 C24 -2.6(2) . . . . ?
C28 C21 C22 K1 166.09(8) . . . 2_665 ?
C28 C21 C22 C23 79.36(16) . . . . ?
C28 C21 C22 C27 -101.58(15) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C29 C28 C33 C32 -0.2(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C31 C32 C33 C28 -1.1(2) . . . . ?
C33 C28 C29 C30 1.5(2) . . . . ?
C34A C35A C36A C37A 5.2(5) . . . . ?
C35A C34A O2A C37A 32.7(5) . . . . ?
C36A C37A O2A C34A -29.2(5) . . . . ?
O2A C34A C35A C36A -22.5(5) . . . . ?
O2A C37A C36A C35A 14.0(5) . . . . ?
C34B C35B C36B C37B 11.9(17) . . . . ?
C35B C34B O2B C37B -17.8(16) . . . . ?
C36B C37B O2B C34B 25.3(12) . . . . ?
O2B C34B C35B C36B 3.0(19) . . . . ?
O2B C37B C36B C35B -22.0(12) . . . . ?
C34C C35C C36C C37C -8.0(13) . . . . ?
C35C C34C O2C C37C 24.5(12) . . . . ?
C36C C37C O2C C34C -29.4(10) . . . . ?
O2C C34C C35C C36C -9.4(13) . . . . ?
O2C C37C C36C C35C 22.1(11) . . . . ?
