#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:39:33 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566920.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_1566920
loop_
_publ_author_name
'Zhang, Qiao'
'Wang, Wenbo'
'Cai, Changyong'
'Wu, Shuanggen'
'Li, Jialing'
'Li, Fenfang'
'Dong, Shengyi'
_publ_section_title
;
 Underwater luminescent labeling materials constructed from a
 supramolecular approach.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              1984
_journal_page_last               1991
_journal_paper_doi               10.1039/d2mh00211f
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_chemical_name_systematic
(Z)-1,2-bis(3,4-dimethoxyphenyl)-1,2-diphenylethene
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2bq418
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                116.793(7)
_cell_angle_beta                 90.271(6)
_cell_angle_gamma                101.247(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8910(7)
_cell_length_b                   11.4276(8)
_cell_length_c                   11.5284(9)
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    300
_cell_measurement_theta_max      71.7340
_cell_measurement_theta_min      4.1500
_cell_volume                     1249.11(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  57.00   1.00    1.00    --   34.73  38.00 -60.00   28
  2  ω     60.00 104.00   1.00    1.00    --   34.73  38.00 -60.00   44
  3  ω     79.00 104.00   1.00    1.00    --   34.73  38.00 -90.00   25
  4  ω    100.00 166.00   1.00    4.00    --  105.88 111.00 -30.00   66
  5  ω    124.00 150.00   1.00    4.00    --  105.88 111.00 -90.00   26
  6  ω    104.00 169.00   1.00    4.00    --  105.88 111.00-120.00   65
  7  ω     91.00 170.00   1.00    4.00    --  105.88  61.00 -60.00   79
  8  ω    114.00 173.00   1.00    4.00    --  105.88  45.00  30.00   59
  9  ω    100.00 142.00   1.00    4.00    --  105.88 111.00 120.00   42
 10  ω     80.00 173.00   1.00    4.00    --  105.88  77.00  60.00   93
 11  ω     81.00 113.00   1.00    4.00    --  105.88  77.00   0.00   32
 12  ω     29.00  61.00   1.00    1.00    --   34.73  38.00 -90.00   32
 13  ω     59.00 124.00   1.00    4.00    --  105.88 -61.00 -60.00   65
 14  ω     82.00 108.00   1.00    4.00    --  105.88-111.00  30.00   26
 15  ω     55.00 101.00   1.00    4.00    --  105.88 -94.00  90.00   46
 16  ω     39.00  66.00   1.00    4.00    --  105.88 -94.00 -30.00   27
 17  ω     37.00 109.00   1.00    4.00    --  105.88 -94.00 -90.00   72
 18  ω     46.00  86.00   1.00    1.00    --   34.73-125.00-150.00   40
 19  ω     40.00 105.00   1.00    4.00    --  105.88 -94.00-180.00   65
 20  ω     40.00  80.00   1.00    4.00    --  105.88 -45.00-180.00   40
 21  ω     24.00  85.00   1.00    1.00    --   34.73-125.00   0.00   61
 22  ω      4.00  60.00   1.00    1.00    --   34.73 -99.00  90.00   56
 23  ω    -34.00  50.00   1.00    1.00    --   34.73 -38.00 120.00   84
 24  ω     20.00  92.00   1.00    1.00    --   34.73  38.00  60.00   72
 25  ω    -59.00 -30.00   1.00    1.00    --  -34.73  19.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240215000
_diffrn_orient_matrix_UB_12      0.1536701000
_diffrn_orient_matrix_UB_13      0.0835135000
_diffrn_orient_matrix_UB_21      0.1059366000
_diffrn_orient_matrix_UB_22      -0.0047765000
_diffrn_orient_matrix_UB_23      0.0857283000
_diffrn_orient_matrix_UB_31      0.0961047000
_diffrn_orient_matrix_UB_32      0.0184765000
_diffrn_orient_matrix_UB_33      -0.0913307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7417
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0526
_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)+(0.0700P)²+0.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3240
_reflns_number_total             4404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2mh00211f2.cif
_cod_data_source_block           exp_2090
_cod_depositor_comments
'Adding full bibliography for 1566920--1566921.cif.'
_cod_original_cell_volume        1249.11(17)
_cod_database_code               1566920
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C100 H100 O2'
_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   0.940
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.719
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
O1 O 0.4747(2) 1.12117(17) 0.7416(2) 0.0768(5) Uani 1 1 d . . . . .
O2 O 0.55606(18) 0.98233(17) 0.83665(17) 0.0669(5) Uani 1 1 d . . . . .
O3 O 0.10565(17) 0.87227(16) 0.94025(14) 0.0561(4) Uani 1 1 d . . . . .
O4 O 0.1437(2) 0.7727(2) 1.09472(15) 0.0736(6) Uani 1 1 d . . . . .
C1 C 0.4102(2) 0.4265(2) 0.1650(2) 0.0586(6) Uani 1 1 d . . . . .
H1 H 0.4874 0.4283 0.1309 0.070 Uiso 1 1 calc R . . . .
C2 C 0.3010(3) 0.3613(2) 0.0821(2) 0.0612(6) Uani 1 1 d . . . . .
H2 H 0.3042 0.3189 -0.0078 0.073 Uiso 1 1 calc R . . . .
C3 C 0.1870(2) 0.3587(3) 0.1324(2) 0.0587(6) Uani 1 1 d . . . . .
H3 H 0.1129 0.3153 0.0764 0.070 Uiso 1 1 calc R . . . .
C4 C 0.1821(2) 0.4208(2) 0.2668(2) 0.0506(5) Uani 1 1 d . . . . .
H4 H 0.1046 0.4178 0.3001 0.061 Uiso 1 1 calc R . . . .
C5 C 0.29219(19) 0.48729(19) 0.35191(17) 0.0397(4) Uani 1 1 d . . . . .
C6 C 0.4061(2) 0.4900(2) 0.2994(2) 0.0485(5) Uani 1 1 d . . . . .
H6 H 0.4806 0.5347 0.3546 0.058 Uiso 1 1 calc R . . . .
C7 C 0.28747(18) 0.55937(19) 0.49670(17) 0.0386(4) Uani 1 1 d . . . . .
C8 C 0.23176(18) 0.49819(19) 0.56529(18) 0.0388(4) Uani 1 1 d . . . . .
C9 C 0.2598(2) 0.2607(2) 0.4378(2) 0.0484(5) Uani 1 1 d . . . . .
H9 H 0.3421 0.2940 0.4287 0.058 Uiso 1 1 calc R . . . .
C10 C 0.18423(19) 0.34942(19) 0.50518(17) 0.0397(4) Uani 1 1 d . . . . .
C11 C 0.0621(2) 0.2961(2) 0.5192(2) 0.0486(5) Uani 1 1 d . . . . .
H11 H 0.0106 0.3538 0.5656 0.058 Uiso 1 1 calc R . . . .
C12 C 0.0166(2) 0.1591(2) 0.4651(2) 0.0572(6) Uani 1 1 d . . . . .
H12 H -0.0654 0.1253 0.4748 0.069 Uiso 1 1 calc R . . . .
C13 C 0.0916(3) 0.0720(2) 0.3968(2) 0.0592(6) Uani 1 1 d . . . . .
H13 H 0.0603 -0.0204 0.3597 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2137(2) 0.1229(2) 0.3839(2) 0.0581(6) Uani 1 1 d . . . . .
H14 H 0.2652 0.0645 0.3389 0.070 Uiso 1 1 calc R . . . .
C15 C 0.21111(18) 0.57076(19) 0.70565(18) 0.0394(4) Uani 1 1 d . . . . .
C16 C 0.2327(2) 0.5199(2) 0.7904(2) 0.0501(5) Uani 1 1 d . . . . .
H16 H 0.2612 0.4405 0.7594 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2124(2) 0.5854(2) 0.9219(2) 0.0566(6) Uani 1 1 d . . . . .
H17 H 0.2279 0.5498 0.9775 0.068 Uiso 1 1 calc R . . . .
C18 C 0.1696(2) 0.7027(2) 0.96947(19) 0.0499(5) Uani 1 1 d . . . . .
C19 C 0.14805(19) 0.7559(2) 0.88488(18) 0.0425(4) Uani 1 1 d . . . . .
C20 C 0.16736(18) 0.68962(19) 0.75489(17) 0.0391(4) Uani 1 1 d . . . . .
H20 H 0.1510 0.7246 0.6991 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1722(5) 0.7254(4) 1.1831(3) 0.1302(19) Uani 1 1 d . . . . .
H21A H 0.1208 0.6372 1.1564 0.195 Uiso 1 1 calc GR . . . .
H21B H 0.1557 0.7853 1.2691 0.195 Uiso 1 1 calc GR . . . .
H21C H 0.2594 0.7214 1.1840 0.195 Uiso 1 1 calc GR . . . .
C22 C 0.0816(3) 0.9286(3) 0.8575(3) 0.0816(10) Uani 1 1 d . . . . .
H22A H 0.0180 0.8656 0.7879 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.1575 0.9485 0.8216 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.0529 1.0098 0.9071 0.122 Uiso 1 1 calc GR . . . .
C23 C 0.42779(18) 0.77211(19) 0.67013(18) 0.0407(4) Uani 1 1 d . . . . .
H23 H 0.4541 0.7224 0.7070 0.049 Uiso 1 1 calc R . . . .
C24 C 0.34373(18) 0.70650(19) 0.55663(18) 0.0394(4) Uani 1 1 d . . . . .
C25 C 0.3089(2) 0.7818(2) 0.5015(2) 0.0482(5) Uani 1 1 d . . . . .
H25 H 0.2566 0.7388 0.4234 0.058 Uiso 1 1 calc R . . . .
C26 C 0.3509(2) 0.9211(2) 0.5611(2) 0.0547(5) Uani 1 1 d . . . . .
H26 H 0.3249 0.9703 0.5235 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4301(2) 0.9857(2) 0.6743(2) 0.0518(5) Uani 1 1 d . . . . .
C28 C 0.4726(2) 0.9102(2) 0.7286(2) 0.0465(5) Uani 1 1 d . . . . .
C29 C 0.6012(3) 0.9110(3) 0.8954(3) 0.0758(8) Uani 1 1 d . . . . .
H29A H 0.6411 0.8445 0.8330 0.114 Uiso 1 1 calc GR . . . .
H29B H 0.5320 0.8676 0.9237 0.114 Uiso 1 1 calc GR . . . .
H29C H 0.6611 0.9726 0.9694 0.114 Uiso 1 1 calc GR . . . .
C30 C 0.4229(4) 1.2023(3) 0.7006(4) 0.0931(11) Uani 1 1 d . . . . .
H30A H 0.4411 1.1815 0.6130 0.140 Uiso 1 1 calc GR . . . .
H30B H 0.4590 1.2953 0.7578 0.140 Uiso 1 1 calc GR . . . .
H30C H 0.3333 1.1852 0.7034 0.140 Uiso 1 1 calc GR . . . .
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'
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
C27 O1 C30 117.4(2) . . ?
C28 O2 C29 117.42(18) . . ?
C19 O3 C22 117.00(17) . . ?
C18 O4 C21 116.5(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C7 120.93(17) . . ?
C6 C5 C4 118.39(18) . . ?
C6 C5 C7 120.63(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C5 123.08(18) . . ?
C8 C7 C24 123.14(17) . . ?
C24 C7 C5 113.70(16) . . ?
C7 C8 C10 122.10(17) . . ?
C7 C8 C15 123.96(18) . . ?
C15 C8 C10 113.94(16) . . ?
C10 C9 H9 119.6 . . ?
C14 C9 H9 119.6 . . ?
C14 C9 C10 120.7(2) . . ?
C9 C10 C8 121.88(18) . . ?
C9 C10 C11 118.12(19) . . ?
C11 C10 C8 119.97(17) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C8 120.33(18) . . ?
C16 C15 C20 118.11(17) . . ?
C20 C15 C8 121.54(17) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.23(19) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.16(19) . . ?
C18 C17 H17 119.9 . . ?
O4 C18 C17 124.95(19) . . ?
O4 C18 C19 115.80(19) . . ?
C17 C18 C19 119.24(18) . . ?
O3 C19 C18 115.28(17) . . ?
O3 C19 C20 124.63(18) . . ?
C20 C19 C18 120.08(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.16(17) . . ?
C19 C20 H20 119.4 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 119.5 . . ?
C28 C23 H23 119.5 . . ?
C28 C23 C24 120.93(18) . . ?
C23 C24 C7 122.00(17) . . ?
C25 C24 C7 119.48(18) . . ?
C25 C24 C23 118.49(18) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
O1 C27 C26 125.0(2) . . ?
O1 C27 C28 115.3(2) . . ?
C26 C27 C28 119.6(2) . . ?
O2 C28 C23 125.3(2) . . ?
O2 C28 C27 115.25(19) . . ?
C23 C28 C27 119.4(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O1 C27 1.362(3) . ?
O1 C30 1.412(4) . ?
O2 C28 1.352(3) . ?
O2 C29 1.420(3) . ?
O3 C19 1.366(2) . ?
O3 C22 1.418(3) . ?
O4 C18 1.362(2) . ?
O4 C21 1.409(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C5 C6 1.384(3) . ?
C5 C7 1.498(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(3) . ?
C7 C24 1.492(3) . ?
C8 C10 1.493(3) . ?
C8 C15 1.491(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C9 C14 1.387(3) . ?
C10 C11 1.393(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.396(3) . ?
C23 C28 1.386(3) . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(3) . ?
C27 C28 1.411(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
