#------------------------------------------------------------------------------
#$Date: 2023-05-06 04:34:19 +0300 (Sat, 06 May 2023) $
#$Revision: 283548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569074.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_1569074
loop_
_publ_author_name
'Budziak-Wieczorek, Iwona'
'Kamiński, Daniel'
'Skrzypek, Alicja'
'Ciołek, Anna'
'Skrzypek, Tomasz'
'Janik-Zabrotowicz, Ewa'
'Arczewska, Marta'
_publ_section_title
;
 Naturally Occurring Chalcones with Aggregation-Induced Emission
 Enhancement Characteristics.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3412
_journal_paper_doi               10.3390/molecules28083412
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C18 H18 O5'
_chemical_formula_sum            'C18 H18 O5'
_chemical_formula_weight         314.341
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                97.847(3)
_cell_angle_beta                 93.939(6)
_cell_angle_gamma                95.084(4)
_cell_formula_units_Z            4
_cell_length_a                   7.4636(5)
_cell_length_b                   8.4407(3)
_cell_length_c                   25.5378(12)
_cell_measurement_reflns_used    7676
_cell_measurement_theta_max      68.0830
_cell_measurement_theta_min      5.2900
_cell_volume                     1582.17(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9371
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -88.00 -49.00   0.50    2.74    --    0.00  50.00-180.00   78
  2  ω     28.00  54.00   0.50    2.74    --    0.00  50.00-180.00   52
  3  ω    -84.00  91.00   0.50   10.95    --    5.00   0.00 -60.00  350
  4  ω   -178.00-117.00   0.50   10.95    --  -90.00  60.00 -45.05  122
  5  ω    -76.00 -31.00   0.50   10.95    --  -90.00  59.00-159.32   90
  6  ω   -178.00  -1.00   0.50   10.95    --  -90.00  10.00  30.00  354
  7  ω   -133.00-107.00   0.50   10.95    --  -90.00  59.00-159.32   52
  8  ω   -178.00-147.00   0.50   10.95    --  -90.00  59.00-101.49   62
  9  ω   -138.00 -81.00   0.50   10.95    --  -90.00  59.00-101.49  114
 10  ω   -148.00 -97.00   0.50   10.95    --  -90.00  60.00 145.35  102
 11  ω    -41.00 -15.00   0.50   10.95    --  -90.00  60.00 145.35   52
 12  ω   -179.00-121.00   0.50   10.95    --  -90.00  60.00  -2.13  116
 13  ω    -62.00 -36.00   0.50   10.95    --  -90.00  60.00  -2.13   52
 14  ω   -178.00-120.00   0.50   10.95    --  -90.00  30.00 150.00  116
 15  ω   -178.00 -86.00   0.50   10.95    --  -90.00  56.00  39.90  184
 16  ω    -95.00 -70.00   0.50   10.95    --  -90.00  40.00 120.00   50
 17  ω    -55.00 -30.00   0.50   10.95    --  -90.00  20.00  60.00   50
 18  ω   -178.00 -69.00   0.50   10.95    --  -90.00  50.00 150.00  218
 19  ω   -179.00-100.00   0.50   10.95    --  -90.00  60.00 123.38  158
 20  ω    -40.00 -13.00   0.50   10.95    --  -90.00  60.00 123.38   54
 21  ω   -178.00-141.00   0.50   10.95    --  -90.00  30.00 -30.00   74
 22  ω   -137.00-112.00   0.50   10.95    --  -90.00  30.00 -30.00   50
 23  ω    -42.00  -2.00   0.50   10.95    --  -90.00  30.00 -30.00   80
 24  ω   -161.00-135.00   0.50   10.95    --  -90.00  30.00-120.00   52
 25  ω   -126.00-100.00   0.50   10.95    --  -90.00  30.00-120.00   52
 26  ω    -57.00 -32.00   0.50   10.95    --  -90.00  30.00-120.00   50
 27  ω   -170.00-144.00   0.50   10.95    --  -90.00  56.00 -69.77   52
 28  ω   -127.00 -68.00   0.50   10.95    --  -90.00  56.00 -69.77  118
 29  ω   -171.00-146.00   0.50   10.95    --  -90.00  60.00  19.92   50
 30  ω   -164.00-136.00   0.50   10.95    --  -90.00  40.00 150.00   56
 31  ω   -164.00-139.00   0.50   10.95    --  -90.00  40.00 120.00   50
 32  ω   -105.00 -79.00   0.50   10.95    --  -90.00  30.00 150.00   52
 33  ω    -62.00  -2.00   0.50   10.95    --  -90.00  50.00 -30.00  120
 34  ω   -150.00-105.00   0.50   10.95    --  -90.00  20.00  60.00   90
 35  ω    -70.00 -37.00   0.50   10.95    --  -90.00  60.00 -45.05   66
 36  ω   -134.00-108.00   0.50   10.95    --  -90.00  40.00   0.00   52
 37  ω    -99.00 -10.00   0.50   10.95    --  -90.00  60.00  80.81  178
 38  ω    -39.00 -14.00   0.50   10.95    --  -90.00   0.00 -30.00   50
 39  ω   -141.00-116.00   0.50   10.95    --  -90.00  10.00 -90.00   50
 40  ω   -150.00-125.00   0.50   10.95    --  -90.00  30.00   0.00   50
 41  ω   -128.00-103.00   0.50   10.95    --  -90.00  40.00 -90.00   50
 42  ω    -92.00  -2.00   0.50   10.95    --  -90.00  50.00 120.00  180
 43  ω   -155.00 -88.00   0.50   10.95    --  -90.00  60.00-179.16  134
 44  ω   -165.00-138.00   0.50   10.95    --  -90.00  60.00  80.81   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1506666000
_diffrn_orient_matrix_UB_12      -0.0477764000
_diffrn_orient_matrix_UB_13      -0.0451918000
_diffrn_orient_matrix_UB_21      -0.1430884000
_diffrn_orient_matrix_UB_22      0.0329056000
_diffrn_orient_matrix_UB_23      0.0397614000
_diffrn_orient_matrix_UB_31      0.0075503000
_diffrn_orient_matrix_UB_32      0.1758309000
_diffrn_orient_matrix_UB_33      -0.0104864000
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.9877
_diffrn_reflns_Laue_measured_fraction_max 0.9371
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20179
_diffrn_reflns_point_group_measured_fraction_full 0.9877
_diffrn_reflns_point_group_measured_fraction_max 0.9371
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         5.26
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             666.431
_refine_diff_density_max         0.3164
_refine_diff_density_min         -0.2725
_refine_diff_density_rms         0.0766
_refine_ls_d_res_high            0.8162
_refine_ls_d_res_low             8.4046
_refine_ls_goodness_of_fit_ref   1.0364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0364
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1890P)²+0.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4091
_reflns_number_total             5705
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            HCH_THF.cif
_cod_data_source_block           2primIBC_THF
_cod_original_cell_volume        1582.17(15)
_cod_database_code               1569074
_chemical_oxdiff_formula         C20O5
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C3A(H3A), C5A(H5A), C8B(H8B), C5B(H5B), C12B(H12B), C15B(H15B),
 C8A(H8A), C14B(H14B), C9A(H9A), C15A(H15A), C11A(H11A), C9B(H9B), C11B(H11B),
 C12A(H12A), C14A(H14A)
2.b Idealised Me refined as rotating group:
 C17A(H17d,H17e,H17f), C17B(H17a,H17b,H17c), C16A(H16d,H16e,H16f), C16B(H16a,
 H16b,H16c), C18A(H18d,H18e,H18f), C18B(H18a,H18b,H18c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2B(H2B), O2A(H2A)
;
_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 3.698
_oxdiff_exptl_absorpt_empirical_full_min 0.334
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
O4B O 0.7495(2) 0.93808(17) 0.23624(7) 0.0745(5) Uani 1.000000 .
O3A O 0.0895(2) -0.05575(18) 0.13675(6) 0.0771(5) Uani 1.000000 .
O4A O 0.3971(2) 0.35589(17) 0.26163(6) 0.0746(5) Uani 1.000000 .
O3B O 1.0095(3) 1.38511(19) 0.35560(7) 0.0843(6) Uani 1.000000 .
O2B O 0.8482(3) 1.4523(2) 0.17859(8) 0.0921(6) Uani 1.000000 .
H2B H 0.805(5) 1.4013(11) 0.1503(4) 0.1382(9) Uiso 1.000000 GR
O2A O 0.3111(3) -0.17886(19) 0.30306(8) 0.0869(6) Uani 1.000000 .
H2A H 0.369(5) -0.1363(11) 0.3306(6) 0.1303(9) Uiso 1.000000 GR
O5B O 0.1741(3) 0.3060(2) 0.01138(8) 0.0968(7) Uani 1.000000 .
O1B O 0.7047(3) 1.2217(2) 0.11603(7) 0.0967(7) Uani 1.000000 .
O5A O 0.7936(3) 0.9611(3) 0.52422(9) 0.1129(8) Uani 1.000000 .
O1A O 0.4829(3) 0.0338(2) 0.36667(7) 0.0917(6) Uani 1.000000 .
C1A C 0.3587(3) 0.0951(2) 0.28596(9) 0.0608(5) Uani 1.000000 .
C3B C 0.9270(3) 1.4241(3) 0.26576(10) 0.0701(6) Uani 1.000000 .
H3B H 0.9691(3) 1.5326(3) 0.27219(10) 0.0842(7) Uiso 1.000000 R
C4A C 0.1778(3) -0.0179(3) 0.18552(9) 0.0645(6) Uani 1.000000 .
C3A C 0.2014(3) -0.1241(3) 0.22085(9) 0.0672(6) Uani 1.000000 .
H3A H 0.1568(3) -0.2316(3) 0.21201(9) 0.0806(7) Uiso 1.000000 R
C1B C 0.7833(3) 1.1898(3) 0.20438(9) 0.0629(6) Uani 1.000000 .
C6A C 0.3318(3) 0.1992(2) 0.24742(9) 0.0607(5) Uani 1.000000 .
C5A C 0.2453(3) 0.1442(3) 0.19842(9) 0.0645(6) Uani 1.000000 .
H5A H 0.2312(3) 0.2144(3) 0.17369(9) 0.0774(7) Uiso 1.000000 R
C8B C 0.6085(3) 0.9677(3) 0.13606(10) 0.0714(6) Uani 1.000000 .
H8B H 0.5943(3) 0.9022(3) 0.16226(10) 0.0857(8) Uiso 1.000000 R
C6B C 0.8045(3) 1.0983(2) 0.24683(9) 0.0608(5) Uani 1.000000 .
C5B C 0.8783(3) 1.1674(3) 0.29619(9) 0.0656(6) Uani 1.000000 .
H5B H 0.8883(3) 1.1055(3) 0.32351(9) 0.0787(7) Uiso 1.000000 R
C10B C 0.4518(3) 0.7513(3) 0.06834(9) 0.0682(6) Uani 1.000000 .
C17A C 0.3873(4) 0.4625(3) 0.22310(10) 0.0789(7) Uani 1.000000 .
H17d H 0.455(2) 0.4260(15) 0.1940(4) 0.1183(11) Uiso 1.000000 GR
H17e H 0.2636(4) 0.465(2) 0.2104(6) 0.1183(11) Uiso 1.000000 GR
H17f H 0.436(3) 0.5686(6) 0.2389(3) 0.1183(11) Uiso 1.000000 GR
C10A C 0.6414(3) 0.5068(3) 0.43885(9) 0.0728(6) Uani 1.000000 .
C2A C 0.2927(3) -0.0691(3) 0.27001(10) 0.0668(6) Uani 1.000000 .
C12B C 0.3705(4) 0.4765(3) 0.08017(10) 0.0791(7) Uani 1.000000 .
H12B H 0.3789(4) 0.3940(3) 0.10062(10) 0.0949(9) Uiso 1.000000 R
C15B C 0.3501(4) 0.7207(3) 0.01920(10) 0.0797(7) Uani 1.000000 .
H15B H 0.3447(4) 0.8018(3) -0.00193(10) 0.0957(9) Uiso 1.000000 R
C8A C 0.4941(4) 0.3091(3) 0.36323(9) 0.0756(7) Uani 1.000000 .
H8A H 0.4564(4) 0.3907(3) 0.34534(9) 0.0908(8) Uiso 1.000000 R
C17B C 0.7777(4) 0.8405(3) 0.27678(11) 0.0772(7) Uani 1.000000 .
H17a H 0.739(3) 0.7302(4) 0.2630(3) 0.1158(10) Uiso 1.000000 GR
H17b H 0.9035(5) 0.8511(19) 0.2887(6) 0.1158(10) Uiso 1.000000 GR
H17c H 0.709(2) 0.8743(16) 0.3060(4) 0.1158(10) Uiso 1.000000 GR
C4B C 0.9384(3) 1.3307(3) 0.30538(10) 0.0677(6) Uani 1.000000 .
C14B C 0.2586(4) 0.5728(3) 0.00189(10) 0.0822(7) Uani 1.000000 .
H14B H 0.1900(4) 0.5552(3) -0.03055(10) 0.0986(9) Uiso 1.000000 R
C9A C 0.5889(4) 0.3480(3) 0.41009(10) 0.0762(7) Uani 1.000000 .
H9A H 0.6256(4) 0.2626(3) 0.42625(10) 0.0915(8) Uiso 1.000000 R
C13B C 0.2671(3) 0.4499(3) 0.03203(10) 0.0743(7) Uani 1.000000 .
C15A C 0.5878(4) 0.6481(3) 0.42262(11) 0.0890(8) Uani 1.000000 .
H15A H 0.5149(4) 0.6416(3) 0.39121(11) 0.1068(10) Uiso 1.000000 R
C13A C 0.7493(4) 0.8085(3) 0.49828(11) 0.0856(8) Uani 1.000000 .
C11A C 0.7511(4) 0.5247(3) 0.48570(10) 0.0828(7) Uani 1.000000 .
H11A H 0.7894(4) 0.4333(3) 0.49782(10) 0.0993(9) Uiso 1.000000 R
C9B C 0.5444(4) 0.9112(3) 0.08685(10) 0.0737(7) Uani 1.000000 .
H9B H 0.5597(4) 0.9798(3) 0.06157(10) 0.0885(8) Uiso 1.000000 R
C16A C 0.0116(4) -0.2184(3) 0.12112(11) 0.0811(7) Uani 1.000000 .
H16d H -0.052(3) -0.2281(7) 0.0867(4) 0.1216(11) Uiso 1.000000 GR
H16e H 0.1055(4) -0.2892(4) 0.1199(8) 0.1216(11) Uiso 1.000000 GR
H16f H -0.071(2) -0.2468(9) 0.1463(5) 0.1216(11) Uiso 1.000000 GR
C11B C 0.4607(4) 0.6257(3) 0.09756(9) 0.0730(7) Uani 1.000000 .
H11B H 0.5297(4) 0.6424(3) 0.12992(9) 0.0876(8) Uiso 1.000000 R
C12A C 0.8058(4) 0.6729(3) 0.51509(10) 0.0844(8) Uani 1.000000 .
H12A H 0.8806(4) 0.6804(3) 0.54616(10) 0.1012(9) Uiso 1.000000 R
C7A C 0.4478(3) 0.1423(3) 0.33916(10) 0.0696(6) Uani 1.000000 .
C2B C 0.8516(3) 1.3546(3) 0.21576(10) 0.0688(6) Uani 1.000000 .
C7B C 0.7011(3) 1.1298(3) 0.15081(10) 0.0708(6) Uani 1.000000 .
C14A C 0.6390(5) 0.7952(4) 0.45147(12) 0.0991(10) Uani 1.000000 .
H14A H 0.6000(5) 0.8870(4) 0.43979(12) 0.1190(12) Uiso 1.000000 R
C16B C 1.0632(5) 1.5523(3) 0.36882(12) 0.1012(10) Uani 1.000000 .
H16a H 1.156(3) 1.5830(7) 0.3470(8) 0.1518(16) Uiso 1.000000 GR
H16b H 0.9613(9) 1.6114(4) 0.3630(10) 0.1518(16) Uiso 1.000000 GR
H16c H 1.108(4) 1.5754(6) 0.4054(3) 0.1518(16) Uiso 1.000000 GR
C18A C 0.9106(6) 0.9805(4) 0.57156(14) 0.1229(13) Uani 1.000000 .
H18d H 1.0258(14) 0.946(4) 0.5634(2) 0.184(2) Uiso 1.000000 GR
H18e H 0.926(4) 1.0917(7) 0.5869(7) 0.184(2) Uiso 1.000000 GR
H18f H 0.859(2) 0.917(3) 0.5963(5) 0.184(2) Uiso 1.000000 GR
C18B C 0.1617(6) 0.1837(4) 0.04455(17) 0.1362(16) Uani 1.000000 .
H18a H 0.091(5) 0.0901(18) 0.0258(6) 0.204(2) Uiso 1.000000 GR
H18b H 0.2805(8) 0.157(3) 0.0543(13) 0.204(2) Uiso 1.000000 GR
H18c H 0.106(5) 0.2218(18) 0.0759(8) 0.204(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C17B O4B C6B 118.88(17) . . ?
C16A O3A C4A 117.74(19) . . ?
C17A O4A C6A 118.88(16) . . ?
C16B O3B C4B 117.7(2) . . ?
C2B O2B H2B 109.5 . . ?
C2A O2A H2A 109.5 . . ?
C18B O5B C13B 117.7(2) . . ?
C18A O5A C13A 117.6(3) . . ?
C2A C1A C6A 115.82(19) . . ?
C7A C1A C6A 125.70(19) . . ?
C7A C1A C2A 118.5(2) . . ?
C4B C3B H3B 120.48(13) . . ?
C2B C3B H3B 120.48(13) . . ?
C2B C3B C4B 119.0(2) . . ?
C3A C4A O3A 124.85(19) . . ?
C5A C4A O3A 114.3(2) . . ?
C5A C4A C3A 120.9(2) . . ?
H3A C3A C4A 120.46(12) . . ?
C2A C3A C4A 119.07(19) . . ?
C2A C3A H3A 120.46(13) . . ?
C2B C1B C6B 115.78(19) . . ?
C7B C1B C6B 126.26(19) . . ?
C7B C1B C2B 118.0(2) . . ?
C1A C6A O4A 116.59(18) . . ?
C5A C6A O4A 121.8(2) . . ?
C5A C6A C1A 121.64(19) . . ?
C6A C5A C4A 120.0(2) . . ?
H5A C5A C4A 119.98(13) . . ?
H5A C5A C6A 119.98(13) . . ?
C9B C8B H8B 118.81(15) . . ?
C7B C8B H8B 118.81(13) . . ?
C7B C8B C9B 122.4(2) . . ?
C1B C6B O4B 117.09(19) . . ?
C5B C6B O4B 121.2(2) . . ?
C5B C6B C1B 121.68(19) . . ?
H5B C5B C6B 120.05(13) . . ?
C4B C5B C6B 119.9(2) . . ?
C4B C5B H5B 120.05(14) . . ?
C9B C10B C15B 120.1(2) . . ?
C11B C10B C15B 117.5(2) . . ?
C11B C10B C9B 122.4(2) . . ?
H17d C17A O4A 109.5 . . ?
H17e C17A O4A 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H17f C17A O4A 109.5 . . ?
H17f C17A H17d 109.5 . . ?
H17f C17A H17e 109.5 . . ?
C15A C10A C9A 124.1(2) . . ?
C11A C10A C9A 119.7(2) . . ?
C11A C10A C15A 116.2(2) . . ?
C1A C2A O2A 121.1(2) . . ?
C3A C2A O2A 116.33(19) . . ?
C3A C2A C1A 122.5(2) . . ?
C13B C12B H12B 120.15(15) . . ?
C11B C12B H12B 120.15(14) . . ?
C11B C12B C13B 119.7(2) . . ?
H15B C15B C10B 119.57(15) . . ?
C14B C15B C10B 120.9(2) . . ?
C14B C15B H15B 119.57(15) . . ?
C9A C8A H8A 119.03(16) . . ?
C7A C8A H8A 119.03(14) . . ?
C7A C8A C9A 121.9(2) . . ?
H17a C17B O4B 109.5 . . ?
H17b C17B O4B 109.5 . . ?
H17b C17B H17a 109.5 . . ?
H17c C17B O4B 109.5 . . ?
H17c C17B H17a 109.5 . . ?
H17c C17B H17b 109.5 . . ?
C3B C4B O3B 124.28(19) . . ?
C5B C4B O3B 114.5(2) . . ?
C5B C4B C3B 121.2(2) . . ?
H14B C14B C15B 119.67(15) . . ?
C13B C14B C15B 120.7(2) . . ?
C13B C14B H14B 119.67(13) . . ?
C8A C9A C10A 127.8(3) . . ?
H9A C9A C10A 116.10(14) . . ?
H9A C9A C8A 116.10(16) . . ?
C12B C13B O5B 123.9(2) . . ?
C14B C13B O5B 116.7(2) . . ?
C14B C13B C12B 119.4(2) . . ?
H15A C15A C10A 119.03(14) . . ?
C14A C15A C10A 121.9(2) . . ?
C14A C15A H15A 119.03(17) . . ?
C12A C13A O5A 124.8(2) . . ?
C14A C13A O5A 115.8(3) . . ?
C14A C13A C12A 119.4(2) . . ?
H11A C11A C10A 118.72(16) . . ?
C12A C11A C10A 122.6(3) . . ?
C12A C11A H11A 118.72(16) . . ?
C10B C9B C8B 126.3(2) . . ?
H9B C9B C8B 116.87(15) . . ?
H9B C9B C10B 116.87(13) . . ?
H16d C16A O3A 109.5 . . ?
H16e C16A O3A 109.5 . . ?
H16e C16A H16d 109.5 . . ?
H16f C16A O3A 109.5 . . ?
H16f C16A H16d 109.5 . . ?
H16f C16A H16e 109.5 . . ?
C12B C11B C10B 121.9(2) . . ?
H11B C11B C10B 119.05(13) . . ?
H11B C11B C12B 119.05(14) . . ?
C11A C12A C13A 119.6(2) . . ?
H12A C12A C13A 120.19(15) . . ?
H12A C12A C11A 120.19(16) . . ?
C1A C7A O1A 118.7(2) . . ?
C8A C7A O1A 117.8(2) . . ?
C8A C7A C1A 123.6(2) . . ?
C3B C2B O2B 115.8(2) . . ?
C1B C2B O2B 121.8(2) . . ?
C1B C2B C3B 122.3(2) . . ?
C1B C7B O1B 119.2(2) . . ?
C8B C7B O1B 117.9(2) . . ?
C8B C7B C1B 122.9(2) . . ?
C13A C14A C15A 120.2(3) . . ?
H14A C14A C15A 119.89(17) . . ?
H14A C14A C13A 119.89(17) . . ?
H16a C16B O3B 109.5 . . ?
H16b C16B O3B 109.5 . . ?
H16b C16B H16a 109.5 . . ?
H16c C16B O3B 109.5 . . ?
H16c C16B H16a 109.5 . . ?
H16c C16B H16b 109.5 . . ?
H18d C18A O5A 109.5 . . ?
H18e C18A O5A 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A O5A 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?
H18a C18B O5B 109.5 . . ?
H18b C18B O5B 109.5 . . ?
H18b C18B H18a 109.5 . . ?
H18c C18B O5B 109.5 . . ?
H18c C18B H18a 109.5 . . ?
H18c C18B H18b 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
O4B C6B 1.363(2) . ?
O4B C17B 1.424(3) . ?
O3A C4A 1.352(3) . ?
O3A C16A 1.435(3) . ?
O4A C6A 1.360(2) . ?
O4A C17A 1.424(3) . ?
O3B C4B 1.356(3) . ?
O3B C16B 1.420(3) . ?
O2B H2B 0.8200 . ?
O2B C2B 1.340(3) . ?
O2A H2A 0.8200 . ?
O2A C2A 1.345(3) . ?
O5B C13B 1.364(3) . ?
O5B C18B 1.423(4) . ?
O1B C7B 1.256(3) . ?
O5A C13A 1.367(3) . ?
O5A C18A 1.424(4) . ?
O1A C7A 1.263(3) . ?
C1A C6A 1.422(3) . ?
C1A C2A 1.424(3) . ?
C1A C7A 1.459(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.368(3) . ?
C3B C2B 1.389(3) . ?
C4A C3A 1.369(3) . ?
C4A C5A 1.402(3) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.387(3) . ?
C1B C6B 1.422(3) . ?
C1B C2B 1.422(3) . ?
C1B C7B 1.465(3) . ?
C6A C5A 1.370(3) . ?
C5A H5A 0.9300 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.323(3) . ?
C8B C7B 1.465(3) . ?
C6B C5B 1.371(3) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.394(3) . ?
C10B C15B 1.401(3) . ?
C10B C9B 1.463(3) . ?
C10B C11B 1.381(3) . ?
C17A H17d 0.9600 . ?
C17A H17e 0.9600 . ?
C17A H17f 0.9600 . ?
C10A C9A 1.446(3) . ?
C10A C15A 1.397(4) . ?
C10A C11A 1.385(3) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.386(3) . ?
C12B C11B 1.375(3) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.370(4) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.332(3) . ?
C8A C7A 1.458(3) . ?
C17B H17a 0.9600 . ?
C17B H17b 0.9600 . ?
C17B H17c 0.9600 . ?
C14B H14B 0.9300 . ?
C14B C13B 1.377(4) . ?
C9A H9A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.363(4) . ?
C13A C12A 1.366(4) . ?
C13A C14A 1.389(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.380(4) . ?
C9B H9B 0.9300 . ?
C16A H16d 0.9600 . ?
C16A H16e 0.9600 . ?
C16A H16f 0.9600 . ?
C11B H11B 0.9300 . ?
C12A H12A 0.9300 . ?
C14A H14A 0.9300 . ?
C16B H16a 0.9600 . ?
C16B H16b 0.9600 . ?
C16B H16c 0.9600 . ?
C18A H18d 0.9600 . ?
C18A H18e 0.9600 . ?
C18A H18f 0.9600 . ?
C18B H18a 0.9600 . ?
C18B H18b 0.9600 . ?
C18B H18c 0.9600 . ?
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
O4B C6B C1B C2B -176.4(2) . . . . ?
O4B C6B C1B C7B 2.7(3) . . . . ?
O4B C6B C5B C4B 178.0(2) . . . . ?
O3A C4A C3A C2A -179.1(2) . . . . ?
O3A C4A C5A C6A 177.7(2) . . . . ?
O4A C6A C1A C2A -178.8(2) . . . . ?
O4A C6A C1A C7A 0.7(3) . . . . ?
O4A C6A C5A C4A -179.2(2) . . . . ?
O3B C4B C3B C2B 179.9(2) . . . . ?
O3B C4B C5B C6B -179.7(2) . . . . ?
O2B C2B C3B C4B -178.7(2) . . . . ?
O2B C2B C1B C6B 176.7(2) . . . . ?
O2B C2B C1B C7B -2.5(3) . . . . ?
O2A C2A C1A C6A 179.7(2) . . . . ?
O2A C2A C1A C7A 0.2(3) . . . . ?
O2A C2A C3A C4A 179.8(2) . . . . ?
O5B C13B C12B C11B 179.5(3) . . . . ?
O5B C13B C14B C15B -179.0(3) . . . . ?
O1B C7B C1B C6B -174.3(2) . . . . ?
O1B C7B C1B C2B 4.8(3) . . . . ?
O1B C7B C8B C9B 6.3(3) . . . . ?
O5A C13A C12A C11A 179.6(3) . . . . ?
O5A C13A C14A C15A 179.8(3) . . . . ?
O1A C7A C1A C6A -170.9(2) . . . . ?
O1A C7A C1A C2A 8.6(3) . . . . ?
O1A C7A C8A C9A 7.7(3) . . . . ?
C1A C6A C5A C4A 1.1(3) . . . . ?
C1A C2A C3A C4A 1.9(3) . . . . ?
C1A C7A C8A C9A -174.3(3) . . . . ?
C3B C4B C5B C6B -0.7(3) . . . . ?
C3B C2B C1B C6B -2.8(3) . . . . ?
C3B C2B C1B C7B 178.0(3) . . . . ?
C1B C6B C5B C4B -1.4(3) . . . . ?
C1B C7B C8B C9B -175.7(3) . . . . ?
C8B C9B C10B C15B 163.3(3) . . . . ?
C8B C9B C10B C11B -17.1(4) . . . . ?
C10B C15B C14B C13B -1.2(3) . . . . ?
C10B C11B C12B C13B -0.0(3) . . . . ?
C10A C9A C8A C7A -178.9(3) . . . . ?
C10A C15A C14A C13A 0.6(4) . . . . ?
C10A C11A C12A C13A 0.8(4) . . . . ?
C12B C13B C14B C15B -0.4(3) . . . . ?
C15A C14A C13A C12A 0.0(4) . . . . ?
