#------------------------------------------------------------------------------
#$Date: 2023-04-21 04:46:20 +0300 (Fri, 21 Apr 2023) $
#$Revision: 282789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1568922
loop_
_publ_author_name
'Jin, Shasha'
'Haskins, Molly M.'
'Deng, Cheng Hua'
'Matos, Catiúcia R M O'
'Zaworotko, Michael J.'
_publ_section_title
;
 Crystal engineering of ionic cocrystals comprising Na/K salts of
 hesperetin with hesperetin molecules and solubility modulation.
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S205225252300266X
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C32 H27 K O12, C2 H6 O'
_chemical_formula_sum            'C34 H33 K O13'
_chemical_formula_weight         688.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.006(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4072(8)
_cell_length_b                   20.4384(8)
_cell_length_c                   17.3645(11)
_cell_measurement_reflns_used    11675
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      33.5860
_cell_measurement_theta_min      2.0020
_cell_volume                     6682.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    4.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  30.00   1.00    4.00    --  -30.00  45.00  90.00  150
  3  ω   -120.00   0.00   1.00    4.00    --  -30.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331376000
_diffrn_orient_matrix_UB_12      -0.0109915000
_diffrn_orient_matrix_UB_13      0.0234427000
_diffrn_orient_matrix_UB_21      -0.0046851000
_diffrn_orient_matrix_UB_22      0.0195593000
_diffrn_orient_matrix_UB_23      0.0320640000
_diffrn_orient_matrix_UB_31      -0.0173059000
_diffrn_orient_matrix_UB_32      -0.0264711000
_diffrn_orient_matrix_UB_33      0.0139660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26486
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0018(3)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6841
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+29.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5112
_reflns_number_total             6841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lq5051.cif
_cod_data_source_block           HESKHE_xEtOH
_cod_database_code               1568922
_shelx_shelxl_version_number     2018/3
_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   0.971
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,
  H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 H5-O5
 0.84 with sigma of 0.02
 C8B-C9B
 1.42 with sigma of 0.005
 H2-O2
 0.84 with sigma of 0.02
 H6-O6
 0.84 with sigma of 0.02
 H8-O8
 0.84 with sigma of 0.02
 H11-O11
 0.84 with sigma of 0.02
 H11-O6
 2.2 with sigma of 0.02
 C8B-C9B \\sim C8A-C9A
 with sigma of 0.02
 C23B-C26 \\sim C23A-C26
 with sigma of 0.02
 C23B-C24 \\sim C23A-C24
 with sigma of 0.02
 C9A-C10 \\sim C9B-C10
 with sigma of 0.02
 O10-C23B \\sim O10-C23A
 with sigma of 0.02
 O3-C8B \\sim O3-C8A
 with sigma of 0.02
 C5-C8B \\sim C5-C8A
 with sigma of 0.02
3. Rigid bond restraints
 C23B, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9A, C9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8A, C8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C23A \\sim C23B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C8A \\sim C8B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C9B \\sim C9A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C23B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23A)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C23B)=Sof(H23B)=FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(2)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=FVAR(2)
 Sof(C8A)=Sof(H8A)=1-FVAR(3)
 Sof(C8B)=Sof(H8B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C23B(H23B), C8B(H8B), C23A(H23A), C8A(H8A)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C9B(H9BA,H9BB), C1E(H1EA,H1EB), C9A(H9AA,H9AB)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C31(H31), C30(H30), C27(H27), C15(H15), C13(H13), C4(H4),
 C7(H7), C6(H6A)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C1(H1A,H1B,H1C), C2E(H2EA,H2EB,H2EC)
6.e Idealised tetrahedral OH refined as rotating group:
 O1E(H1E)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.658
_oxdiff_exptl_absorpt_empirical_full_min 0.511
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
K1 K 0.500000 0.15403(8) 0.750000 0.0693(5) Uani 1 2 d S T P . .
K2 K 0.500000 0.46138(5) 0.750000 0.0332(3) Uani 1 2 d S T P . .
O8 O 0.58381(13) 0.23949(13) 0.8501(3) 0.0684(11) Uani 1 1 d D . . . .
O7 O 0.79833(12) 0.12037(11) 0.91463(16) 0.0381(6) Uani 1 1 d . . . . .
O10 O 0.80946(11) 0.34955(10) 0.90355(15) 0.0326(6) Uani 1 1 d D . . . .
O9 O 0.59176(12) 0.36479(12) 0.8379(2) 0.0555(9) Uani 1 1 d . . . . .
O11 O 0.8964(4) 0.5615(3) 0.7650(3) 0.161(3) Uani 1 1 d D . . . .
O12 O 0.97181(15) 0.61359(13) 0.8975(2) 0.0539(8) Uani 1 1 d . . . . .
O5 O 0.56619(13) 0.40942(12) 0.6470(2) 0.0481(7) Uani 1 1 d D . . . .
O6 O 0.77600(14) 0.52304(12) 0.6339(2) 0.0506(8) Uani 1 1 d D . . . .
O3 O 0.78010(12) 0.29340(11) 0.64322(18) 0.0426(7) Uani 1 1 d D . . . .
O4 O 0.57229(15) 0.28430(14) 0.6578(3) 0.0834(14) Uani 1 1 d . . . . .
O2 O 0.92370(14) 0.06740(12) 0.76338(17) 0.0424(6) Uani 1 1 d D . . . .
O1 O 0.92256(11) 0.02309(10) 0.62261(15) 0.0337(6) Uani 1 1 d . . . . .
O1E O 0.93408(14) 0.11566(13) 0.90669(18) 0.0469(7) Uani 1 1 d . . . . .
H1E H 0.894107 0.123368 0.915327 0.070 Uiso 1 1 calc R U . . .
C19 C 0.65568(18) 0.23849(17) 0.8695(3) 0.0435(10) Uani 1 1 d . . . . .
C18 C 0.68961(17) 0.17944(16) 0.8828(3) 0.0402(9) Uani 1 1 d . . . . .
H18 H 0.662767 0.140172 0.878606 0.048 Uiso 1 1 calc R U . . .
C17 C 0.76421(17) 0.17684(15) 0.9028(2) 0.0305(7) Uani 1 1 d . . . . .
C22 C 0.80315(16) 0.23571(15) 0.9107(2) 0.0312(7) Uani 1 1 d . . . . .
H22 H 0.853579 0.234667 0.925642 0.037 Uiso 1 1 calc R U . . .
C21 C 0.76817(16) 0.29466(15) 0.8968(2) 0.0290(7) Uani 1 1 d . . . . .
C20 C 0.69368(17) 0.29842(15) 0.8758(2) 0.0350(8) Uani 1 1 d . . . . .
C25 C 0.65758(18) 0.35938(17) 0.8575(3) 0.0415(9) Uani 1 1 d . . . . .
C24 C 0.70529(19) 0.41792(17) 0.8601(3) 0.0515(12) Uani 1 1 d D . . . .
H24A H 0.712423 0.425654 0.806267 0.062 Uiso 0.657(14) 1 calc R U P A 1
H24B H 0.681382 0.456944 0.875266 0.062 Uiso 0.657(14) 1 calc R U P A 1
H24C H 0.684845 0.445465 0.813227 0.062 Uiso 0.343(14) 1 calc R U P A 2
H24D H 0.703583 0.443852 0.907741 0.062 Uiso 0.343(14) 1 calc R U P A 2
C23B C 0.7740(3) 0.4105(2) 0.9152(5) 0.0302(16) Uani 0.657(14) 1 d D U P A 1
H23B H 0.767901 0.412042 0.970738 0.036 Uiso 0.657(14) 1 calc R U P A 1
C26 C 0.8273(2) 0.46430(18) 0.9048(4) 0.0607(14) Uani 1 1 d D . . . .
C31 C 0.8611(3) 0.4936(3) 0.9738(4) 0.0818(17) Uani 1 1 d . . . . .
H31 H 0.851887 0.479810 1.022623 0.098 Uiso 1 1 calc R U . . .
C30 C 0.9095(3) 0.5441(3) 0.9727(3) 0.0769(16) Uani 1 1 d . . . . .
H30 H 0.932703 0.564660 1.021133 0.092 Uiso 1 1 calc R U . . .
C29 C 0.92419(19) 0.56453(17) 0.9033(3) 0.0429(9) Uani 1 1 d . . . . .
C28 C 0.8876(4) 0.5369(2) 0.8348(3) 0.0782(17) Uani 1 1 d . . . . .
C27 C 0.8393(3) 0.4865(2) 0.8378(4) 0.0844(19) Uani 1 1 d . . . . .
H27 H 0.814037 0.467370 0.789346 0.101 Uiso 1 1 calc R U . . .
C32 C 1.0073(3) 0.6441(3) 0.9698(4) 0.0860(19) Uani 1 1 d . . . . .
H32A H 1.045533 0.672028 0.960371 0.129 Uiso 1 1 calc R U . . .
H32B H 1.027425 0.610541 1.009049 0.129 Uiso 1 1 calc R U . . .
H32C H 0.973445 0.670883 0.989666 0.129 Uiso 1 1 calc R U . . .
C16 C 0.63568(17) 0.40894(16) 0.6463(2) 0.0366(8) Uani 1 1 d . . . . .
C15 C 0.66960(18) 0.46724(16) 0.6418(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.644657 0.507311 0.641114 0.045 Uiso 1 1 calc R U . . .
C14 C 0.74092(18) 0.46777(16) 0.6382(2) 0.0390(9) Uani 1 1 d . . . . .
C13 C 0.77758(18) 0.40802(17) 0.6399(3) 0.0411(9) Uani 1 1 d . . . . .
H13 H 0.826052 0.407781 0.637814 0.049 Uiso 1 1 calc R U . . .
C12 C 0.74278(17) 0.35014(16) 0.6446(2) 0.0361(8) Uani 1 1 d . . . . .
C11 C 0.67096(17) 0.34810(16) 0.6487(2) 0.0371(8) Uani 1 1 d . . . . .
C10 C 0.6351(2) 0.28742(19) 0.6536(4) 0.0639(15) Uani 1 1 d D . . . .
C9B C 0.6755(3) 0.2285(4) 0.6322(8) 0.035(2) Uani 0.54(2) 1 d D U P B 1
H9BA H 0.658232 0.187786 0.652108 0.042 Uiso 0.54(2) 1 calc R U P B 1
H9BB H 0.667418 0.225084 0.573864 0.042 Uiso 0.54(2) 1 calc R U P B 1
C8B C 0.7502(3) 0.2369(3) 0.6678(7) 0.0359(19) Uani 0.661(19) 1 d D U P B 1
H8B H 0.757814 0.237832 0.726824 0.043 Uiso 0.661(19) 1 calc R U P B 1
C5 C 0.7925(2) 0.17909(18) 0.6447(3) 0.0539(12) Uani 1 1 d D . . . .
C4 C 0.83720(19) 0.15049(16) 0.7106(3) 0.0435(10) Uani 1 1 d . . . . .
H4 H 0.838581 0.167024 0.762065 0.052 Uiso 1 1 calc R U . . .
C3 C 0.87984(18) 0.09800(15) 0.7019(2) 0.0355(8) Uani 1 1 d . . . . .
C2 C 0.87766(16) 0.07443(15) 0.6258(2) 0.0330(8) Uani 1 1 d . . . . .
C7 C 0.8329(2) 0.10241(19) 0.5607(3) 0.0464(10) Uani 1 1 d . . . . .
H7 H 0.830883 0.085790 0.509101 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7904(2) 0.1552(2) 0.5703(3) 0.0610(13) Uani 1 1 d . . . . .
H6A H 0.759706 0.174721 0.525176 0.073 Uiso 1 1 calc R U . . .
C1 C 0.92094(19) -0.00422(18) 0.5466(2) 0.0398(9) Uani 1 1 d . . . . .
H1A H 0.952353 -0.042410 0.552936 0.060 Uiso 1 1 calc R U . . .
H1B H 0.937049 0.028589 0.513655 0.060 Uiso 1 1 calc R U . . .
H1C H 0.872320 -0.017595 0.520881 0.060 Uiso 1 1 calc R U . . .
C2E C 1.0038(3) 0.2104(2) 0.8935(4) 0.0787(17) Uani 1 1 d . . . . .
H2EA H 1.019985 0.187317 0.851594 0.118 Uiso 1 1 calc R U . . .
H2EB H 1.041953 0.238638 0.922937 0.118 Uiso 1 1 calc R U . . .
H2EC H 0.962198 0.237126 0.869574 0.118 Uiso 1 1 calc R U . . .
C1E C 0.9844(2) 0.1620(2) 0.9485(3) 0.0551(11) Uani 1 1 d . . . . .
H1EA H 1.027705 0.138674 0.977458 0.066 Uiso 1 1 calc R U . . .
H1EB H 0.964157 0.185147 0.987992 0.066 Uiso 1 1 calc R U . . .
H2 H 0.927(3) 0.085(2) 0.8086(14) 0.066 Uiso 1 1 d D U . . .
H5 H 0.553(2) 0.3703(9) 0.651(3) 0.066 Uiso 1 1 d D U . . .
H8 H 0.569(2) 0.2785(12) 0.844(3) 0.066 Uiso 1 1 d D U . . .
H6 H 0.752(2) 0.5540(18) 0.609(3) 0.066 Uiso 1 1 d D U . . .
C23A C 0.7776(4) 0.4066(4) 0.8615(10) 0.039(4) Uani 0.343(14) 1 d D U P A 2
H23A H 0.782289 0.403663 0.805563 0.046 Uiso 0.343(14) 1 calc R U P A 2
C9A C 0.6847(6) 0.2260(4) 0.6777(12) 0.042(4) Uani 0.46(2) 1 d D U P B 2
H9AA H 0.708909 0.226737 0.734851 0.051 Uiso 0.46(2) 1 calc R U P B 2
H9AB H 0.657656 0.184665 0.665293 0.051 Uiso 0.46(2) 1 calc R U P B 2
C8A C 0.7365(6) 0.2342(4) 0.6270(10) 0.025(3) Uani 0.339(19) 1 d D U P B 2
H8A H 0.710771 0.233044 0.569693 0.030 Uiso 0.339(19) 1 calc R U P B 2
H11 H 0.878(2) 0.548(8) 0.717(3) 0.33(9) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O8 K1 O8 99.78(13) 2_656 . ?
O8 K1 O11 134.73(13) . 3_445 ?
O8 K1 O11 99.27(18) . 4_646 ?
O8 K1 O11 99.27(18) 2_656 3_445 ?
O8 K1 O11 134.73(13) 2_656 4_646 ?
O8 K1 O12 80.07(10) 2_656 4_646 ?
O8 K1 O12 80.07(10) . 3_445 ?
O8 K1 O12 122.95(10) . 4_646 ?
O8 K1 O12 122.95(10) 2_656 3_445 ?
O11 K1 O11 95.7(3) 3_445 4_646 ?
O11 K1 O12 100.60(13) 3_445 4_646 ?
O11 K1 O12 55.18(12) 4_646 4_646 ?
O11 K1 O12 100.60(13) 4_646 3_445 ?
O11 K1 O12 55.18(12) 3_445 3_445 ?
O12 K1 O12 146.48(13) 4_646 3_445 ?
O9 K2 O9 92.05(11) 2_656 . ?
O9 K2 H5 60.0(7) 2_656 . ?
O9 K2 H5 66.7(9) . . ?
O5 K2 O9 75.09(10) 2_656 2_656 ?
O5 K2 O9 72.75(8) 2_656 . ?
O5 K2 O9 75.09(10) . . ?
O5 K2 O9 72.75(8) . 2_656 ?
O5 K2 O5 132.99(12) . 2_656 ?
O5 K2 O2 138.68(9) . 3_455 ?
O5 K2 O2 84.10(8) 2_656 3_455 ?
O5 K2 O2 84.10(8) . 4_656 ?
O5 K2 O2 138.68(9) 2_656 4_656 ?
O5 K2 O1 84.15(8) . 3_455 ?
O5 K2 O1 118.59(8) . 4_656 ?
O5 K2 O1 84.15(8) 2_656 4_656 ?
O5 K2 O1 118.59(8) 2_656 3_455 ?
O5 K2 H5 17.0(4) . . ?
O5 K2 H5 116.2(5) 2_656 . ?
O2 K2 O9 143.74(9) 3_455 . ?
O2 K2 O9 108.80(8) 4_656 . ?
O2 K2 O9 108.80(8) 3_455 2_656 ?
O2 K2 O9 143.74(9) 4_656 2_656 ?
O2 K2 O2 71.28(12) 4_656 3_455 ?
O2 K2 O1 75.95(8) 4_656 3_455 ?
O2 K2 O1 58.36(8) 3_455 3_455 ?
O2 K2 O1 75.95(8) 3_455 4_656 ?
O2 K2 O1 58.36(8) 4_656 4_656 ?
O2 K2 H5 149.5(9) 3_455 . ?
O2 K2 H5 100.8(5) 4_656 . ?
O1 K2 O9 157.89(9) 4_656 2_656 ?
O1 K2 O9 157.89(9) 3_455 . ?
O1 K2 O9 74.29(8) 4_656 . ?
O1 K2 O9 74.29(8) 3_455 2_656 ?
O1 K2 O1 123.65(10) 4_656 3_455 ?
O1 K2 H5 126.0(9) 4_656 . ?
O1 K2 H5 91.2(9) 3_455 . ?
K1 O8 H8 113(3) . . ?
C19 O8 K1 124.9(3) . . ?
C19 O8 H8 110(3) . . ?
C21 O10 C23B 115.2(3) . . ?
C21 O10 C23A 116.9(4) . . ?
C25 O9 K2 132.5(2) . . ?
K1 O11 H11 105(8) 3 . ?
C28 O11 K1 125.3(4) . 3 ?
C28 O11 H11 129(9) . . ?
C29 O12 K1 123.3(3) . 3 ?
C29 O12 C32 116.3(4) . . ?
C32 O12 K1 120.4(3) . 3 ?
K2 O5 H5 97(3) . . ?
C16 O5 K2 130.8(2) . . ?
C16 O5 H5 108(3) . . ?
C14 O6 H6 116(3) . . ?
C12 O3 C8B 115.6(3) . . ?
C12 O3 C8A 114.8(4) . . ?
K2 O2 H2 120(3) 3_545 . ?
C3 O2 K2 124.5(2) . 3_545 ?
C3 O2 H2 116(3) . . ?
C2 O1 K2 124.2(2) . 3_545 ?
C2 O1 C1 117.6(3) . . ?
C1 O1 K2 117.62(18) . 3_545 ?
C1E O1E H1E 109.5 . . ?
O8 C19 C18 118.7(3) . . ?
O8 C19 C20 119.4(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
O7 C17 C18 121.2(3) . . ?
O7 C17 C22 119.6(3) . . ?
C18 C17 C22 119.2(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
O10 C21 C22 116.7(3) . . ?
O10 C21 C20 121.5(3) . . ?
C22 C21 C20 121.8(3) . . ?
C19 C20 C25 121.2(3) . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 C25 121.6(3) . . ?
O9 C25 C20 123.7(3) . . ?
O9 C25 C24 121.3(3) . . ?
C20 C25 C24 114.9(3) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C25 C24 H24C 107.8 . . ?
C25 C24 H24D 107.8 . . ?
H24A C24 H24B 107.7 . . ?
H24C C24 H24D 107.1 . . ?
C23B C24 C25 113.4(3) . . ?
C23B C24 H24A 108.9 . . ?
C23B C24 H24B 108.9 . . ?
C23A C24 C25 118.0(4) . . ?
C23A C24 H24C 107.8 . . ?
C23A C24 H24D 107.8 . . ?
O10 C23B H23B 109.2 . . ?
O10 C23B C26 103.8(4) . . ?
C24 C23B O10 112.7(4) . . ?
C24 C23B H23B 109.2 . . ?
C24 C23B C26 112.5(4) . . ?
C26 C23B H23B 109.2 . . ?
C31 C26 C23B 113.7(5) . . ?
C31 C26 C23A 148.2(7) . . ?
C27 C26 C23B 127.7(5) . . ?
C27 C26 C31 118.4(4) . . ?
C27 C26 C23A 93.2(7) . . ?
C26 C31 H31 120.2 . . ?
C26 C31 C30 119.7(5) . . ?
C30 C31 H31 120.2 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C30 C29 O12 124.7(4) . . ?
C28 C29 O12 117.2(4) . . ?
C28 C29 C30 118.0(4) . . ?
O11 C28 C27 122.3(5) . . ?
C29 C28 O11 118.4(5) . . ?
C29 C28 C27 119.2(5) . . ?
C26 C27 C28 123.2(5) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C16 C15 119.2(3) . . ?
O5 C16 C11 118.9(3) . . ?
C15 C16 C11 121.9(3) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
O6 C14 C15 122.3(3) . . ?
O6 C14 C13 118.3(3) . . ?
C15 C14 C13 119.4(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
O3 C12 C13 117.3(3) . . ?
O3 C12 C11 120.5(3) . . ?
C13 C12 C11 122.2(3) . . ?
C16 C11 C10 121.6(3) . . ?
C12 C11 C16 116.7(3) . . ?
C12 C11 C10 121.8(3) . . ?
O4 C10 C11 123.0(3) . . ?
O4 C10 C9B 122.8(4) . . ?
O4 C10 C9A 119.3(5) . . ?
C11 C10 C9B 112.5(4) . . ?
C11 C10 C9A 115.5(4) . . ?
C10 C9B H9BA 109.9 . . ?
C10 C9B H9BB 109.9 . . ?
H9BA C9B H9BB 108.3 . . ?
C8B C9B C10 108.9(5) . . ?
C8B C9B H9BA 109.9 . . ?
C8B C9B H9BB 109.9 . . ?
O3 C8B C9B 114.5(6) . . ?
O3 C8B H8B 109.0 . . ?
O3 C8B C5 105.4(5) . . ?
C9B C8B H8B 109.0 . . ?
C9B C8B C5 109.9(6) . . ?
C5 C8B H8B 109.0 . . ?
C4 C5 C8B 111.9(5) . . ?
C4 C5 C8A 137.8(7) . . ?
C6 C5 C8B 128.3(5) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C8A 102.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
O2 C3 C4 123.5(4) . . ?
O2 C3 C2 117.3(3) . . ?
C4 C3 C2 119.2(4) . . ?
O1 C2 C3 115.3(3) . . ?
C7 C2 O1 124.5(3) . . ?
C7 C2 C3 120.2(3) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 119.9(4) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
O1E C1E C2E 111.3(4) . . ?
O1E C1E H1EA 109.4 . . ?
O1E C1E H1EB 109.4 . . ?
C2E C1E H1EA 109.4 . . ?
C2E C1E H1EB 109.4 . . ?
H1EA C1E H1EB 108.0 . . ?
O10 C23A C26 103.0(7) . . ?
O10 C23A H23A 108.4 . . ?
C24 C23A O10 116.4(8) . . ?
C24 C23A C26 111.9(8) . . ?
C24 C23A H23A 108.4 . . ?
C26 C23A H23A 108.4 . . ?
C10 C9A H9AA 111.4 . . ?
C10 C9A H9AB 111.4 . . ?
H9AA C9A H9AB 109.2 . . ?
C8A C9A C10 102.0(8) . . ?
C8A C9A H9AA 111.4 . . ?
C8A C9A H9AB 111.4 . . ?
O3 C8A C5 102.6(7) . . ?
O3 C8A C9A 114.8(9) . . ?
O3 C8A H8A 109.7 . . ?
C5 C8A H8A 109.7 . . ?
C9A C8A C5 110.0(8) . . ?
C9A C8A H8A 109.7 . . ?
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 O8 2.711(3) 2_656 ?
K1 O8 2.711(4) . ?
K1 O11 2.817(5) 3_445 ?
K1 O11 2.817(5) 4_646 ?
K1 O12 2.867(3) 4_646 ?
K1 O12 2.867(3) 3_445 ?
K2 O9 2.843(3) . ?
K2 O9 2.843(3) 2_656 ?
K2 O5 2.663(3) . ?
K2 O5 2.663(3) 2_656 ?
K2 O2 2.666(2) 4_656 ?
K2 O2 2.666(2) 3_455 ?
K2 O1 2.671(2) 4_656 ?
K2 O1 2.671(2) 3_455 ?
K2 H5 2.89(4) . ?
O8 C19 1.353(4) . ?
O8 H8 0.844(19) . ?
O7 C17 1.322(4) . ?
O10 C21 1.367(4) . ?
O10 C23B 1.462(5) . ?
O10 C23A 1.434(9) . ?
O9 C25 1.245(4) . ?
O11 C28 1.361(7) . ?
O11 H11 0.87(2) . ?
O12 C29 1.384(4) . ?
O12 C32 1.422(6) . ?
O5 C16 1.351(4) . ?
O5 H5 0.848(9) . ?
O6 C14 1.330(4) . ?
O6 H6 0.845(19) . ?
O3 C12 1.370(4) . ?
O3 C8B 1.405(7) . ?
O3 C8A 1.464(10) . ?
O4 C10 1.241(5) . ?
O2 C3 1.348(5) . ?
O2 H2 0.848(9) . ?
O1 C2 1.374(3) . ?
O1 C1 1.427(4) . ?
O1E H1E 0.8400 . ?
O1E C1E 1.426(5) . ?
C19 C18 1.368(5) . ?
C19 C20 1.420(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.406(4) . ?
C17 C22 1.410(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(4) . ?
C21 C20 1.405(4) . ?
C20 C25 1.427(4) . ?
C25 C24 1.507(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C23B 1.449(7) . ?
C24 C23A 1.416(10) . ?
C23B H23B 1.0000 . ?
C23B C26 1.550(6) . ?
C26 C31 1.358(8) . ?
C26 C27 1.320(8) . ?
C26 C23A 1.592(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.400(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(7) . ?
C29 C28 1.352(6) . ?
C28 C27 1.401(7) . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 C15 1.373(5) . ?
C16 C11 1.415(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.401(5) . ?
C14 C13 1.410(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(5) . ?
C12 C11 1.414(5) . ?
C11 C10 1.434(5) . ?
C10 C9B 1.530(8) . ?
C10 C9A 1.576(10) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C8B 1.441(5) . ?
C8B H8B 1.0000 . ?
C8B C5 1.546(7) . ?
C5 C4 1.387(6) . ?
C5 C6 1.371(7) . ?
C5 C8A 1.544(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(4) . ?
C3 C2 1.397(5) . ?
C2 C7 1.373(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(5) . ?
C6 H6A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C2E C1E 1.486(7) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C23A H23A 1.0000 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.497(12) . ?
C8A H8A 1.0000 . ?
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 O8 C19 C18 -40.8(6) . . . . ?
K1 O8 C19 C20 139.6(3) . . . . ?
K1 O11 C28 C29 9.5(10) 3 . . . ?
K1 O11 C28 C27 -173.9(5) 3 . . . ?
K1 O12 C29 C30 -180.0(4) 3 . . . ?
K1 O12 C29 C28 -2.8(5) 3 . . . ?
K2 O9 C25 C20 -156.2(3) . . . . ?
K2 O9 C25 C24 21.3(6) . . . . ?
K2 O5 C16 C15 -62.1(5) . . . . ?
K2 O5 C16 C11 119.2(3) . . . . ?
K2 O2 C3 C4 175.7(2) 3_545 . . . ?
K2 O2 C3 C2 -3.8(4) 3_545 . . . ?
K2 O1 C2 C3 6.4(4) 3_545 . . . ?
K2 O1 C2 C7 -173.7(3) 3_545 . . . ?
O8 C19 C18 C17 179.8(4) . . . . ?
O8 C19 C20 C21 179.4(4) . . . . ?
O8 C19 C20 C25 -3.9(7) . . . . ?
O7 C17 C22 C21 178.6(3) . . . . ?
O10 C21 C20 C19 179.2(4) . . . . ?
O10 C21 C20 C25 2.5(6) . . . . ?
O10 C23B C26 C31 -106.9(5) . . . . ?
O10 C23B C26 C27 77.7(6) . . . . ?
O9 C25 C24 C23B 153.6(5) . . . . ?
O9 C25 C24 C23A -163.3(8) . . . . ?
O11 C28 C27 C26 -176.4(7) . . . . ?
O12 C29 C28 O11 -4.0(8) . . . . ?
O12 C29 C28 C27 179.3(5) . . . . ?
O5 C16 C15 C14 -177.7(4) . . . . ?
O5 C16 C11 C12 177.4(4) . . . . ?
O5 C16 C11 C10 -1.5(6) . . . . ?
O6 C14 C13 C12 179.8(4) . . . . ?
O3 C12 C11 C16 -177.3(4) . . . . ?
O3 C12 C11 C10 1.5(6) . . . . ?
O3 C8B C5 C4 108.0(6) . . . . ?
O3 C8B C5 C6 -71.8(7) . . . . ?
O4 C10 C9B C8B -152.7(8) . . . . ?
O4 C10 C9A C8A 151.2(8) . . . . ?
O2 C3 C2 O1 -1.6(4) . . . . ?
O2 C3 C2 C7 178.5(3) . . . . ?
O1 C2 C7 C6 -178.8(3) . . . . ?
C19 C18 C17 O7 -178.8(4) . . . . ?
C19 C18 C17 C22 1.5(6) . . . . ?
C19 C20 C25 O9 2.8(7) . . . . ?
C19 C20 C25 C24 -174.8(4) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C18 C19 C20 C25 176.5(4) . . . . ?
C18 C17 C22 C21 -1.7(5) . . . . ?
C17 C22 C21 O10 -178.3(3) . . . . ?
C17 C22 C21 C20 1.0(6) . . . . ?
C22 C21 C20 C19 0.0(6) . . . . ?
C22 C21 C20 C25 -176.7(4) . . . . ?
C21 O10 C23B C24 -47.7(6) . . . . ?
C21 O10 C23B C26 -169.7(4) . . . . ?
C21 O10 C23A C24 38.3(13) . . . . ?
C21 O10 C23A C26 161.1(5) . . . . ?
C21 C20 C25 O9 179.4(4) . . . . ?
C21 C20 C25 C24 1.7(6) . . . . ?
C20 C19 C18 C17 -0.6(7) . . . . ?
C20 C25 C24 C23B -28.7(6) . . . . ?
C20 C25 C24 C23A 14.4(10) . . . . ?
C25 C24 C23B O10 51.3(6) . . . . ?
C25 C24 C23B C26 168.3(4) . . . . ?
C25 C24 C23A O10 -34.2(14) . . . . ?
C25 C24 C23A C26 -152.3(6) . . . . ?
C24 C23B C26 C31 130.9(5) . . . . ?
C24 C23B C26 C27 -44.5(7) . . . . ?
C23B O10 C21 C22 -160.2(4) . . . . ?
C23B O10 C21 C20 20.5(5) . . . . ?
C23B C26 C31 C30 -178.5(5) . . . . ?
C23B C26 C27 C28 178.1(5) . . . . ?
C26 C31 C30 C29 -0.5(9) . . . . ?
C31 C26 C27 C28 2.9(9) . . . . ?
C31 C26 C23A O10 -48.7(14) . . . . ?
C31 C26 C23A C24 77.1(12) . . . . ?
C31 C30 C29 O12 -179.3(5) . . . . ?
C31 C30 C29 C28 3.5(8) . . . . ?
C30 C29 C28 O11 173.3(6) . . . . ?
C30 C29 C28 C27 -3.4(8) . . . . ?
C29 C28 C27 C26 0.2(10) . . . . ?
C27 C26 C31 C30 -2.7(8) . . . . ?
C27 C26 C23A O10 125.8(8) . . . . ?
C27 C26 C23A C24 -108.4(9) . . . . ?
C32 O12 C29 C30 0.0(7) . . . . ?
C32 O12 C29 C28 177.2(5) . . . . ?
C16 C15 C14 O6 -179.9(4) . . . . ?
C16 C15 C14 C13 -0.5(6) . . . . ?
C16 C11 C10 O4 -1.6(8) . . . . ?
C16 C11 C10 C9B 163.9(6) . . . . ?
C16 C11 C10 C9A -164.9(8) . . . . ?
C15 C16 C11 C12 -1.3(6) . . . . ?
C15 C16 C11 C10 179.9(4) . . . . ?
C15 C14 C13 C12 0.4(6) . . . . ?
C14 C13 C12 O3 177.8(4) . . . . ?
C14 C13 C12 C11 -0.8(6) . . . . ?
C13 C12 C11 C16 1.2(6) . . . . ?
C13 C12 C11 C10 -180.0(4) . . . . ?
C12 O3 C8B C9B 47.7(9) . . . . ?
C12 O3 C8B C5 168.6(4) . . . . ?
C12 O3 C8A C5 -169.9(5) . . . . ?
C12 O3 C8A C9A -50.6(12) . . . . ?
C12 C11 C10 O4 179.6(5) . . . . ?
C12 C11 C10 C9B -14.9(8) . . . . ?
C12 C11 C10 C9A 16.3(10) . . . . ?
C11 C16 C15 C14 1.0(6) . . . . ?
C11 C10 C9B C8B 41.8(10) . . . . ?
C11 C10 C9A C8A -44.8(12) . . . . ?
C10 C9B C8B O3 -59.7(11) . . . . ?
C10 C9B C8B C5 -178.1(7) . . . . ?
C10 C9A C8A O3 62.7(13) . . . . ?
C10 C9A C8A C5 177.8(9) . . . . ?
C9B C8B C5 C4 -128.2(7) . . . . ?
C9B C8B C5 C6 52.0(9) . . . . ?
C8B O3 C12 C13 164.6(6) . . . . ?
C8B O3 C12 C11 -16.8(7) . . . . ?
C8B C5 C4 C3 -179.7(4) . . . . ?
C8B C5 C6 C7 179.7(4) . . . . ?
C5 C4 C3 O2 -179.1(3) . . . . ?
C5 C4 C3 C2 0.4(5) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C4 C5 C8A O3 73.2(10) . . . . ?
C4 C5 C8A C9A -49.4(13) . . . . ?
C4 C3 C2 O1 178.9(3) . . . . ?
C4 C3 C2 C7 -1.0(5) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
C2 C7 C6 C5 -0.5(6) . . . . ?
C6 C5 C4 C3 0.1(6) . . . . ?
C6 C5 C8A O3 -109.2(8) . . . . ?
C6 C5 C8A C9A 128.2(10) . . . . ?
C1 O1 C2 C3 178.1(3) . . . . ?
C1 O1 C2 C7 -1.9(5) . . . . ?
C23A O10 C21 C22 156.8(8) . . . . ?
C23A O10 C21 C20 -22.4(9) . . . . ?
C23A C26 C31 C30 171.0(8) . . . . ?
C23A C26 C27 C28 -173.8(7) . . . . ?
C8A O3 C12 C13 -164.4(8) . . . . ?
C8A O3 C12 C11 14.2(8) . . . . ?
C8A C5 C4 C3 177.5(6) . . . . ?
C8A C5 C6 C7 -178.2(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.368 0.750 166.0 33.6 ?
2 0.000 0.632 0.250 166.0 33.5 ?
3 0.500 0.132 0.250 166.0 33.5 ?
4 0.500 0.868 0.750 166.0 33.6 ?
