#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:56:04 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560504.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_1560504
loop_
_publ_author_name
'Lu, Xiao-Long'
'Qiu, Yuanyou'
'Yang, Baochao'
'He, Haibing'
'Gao, Shuanhu'
_publ_section_title
;
 Asymmetric total synthesis of (+)-xestoquinone and (+)-adociaquinones A
 and B
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              4747
_journal_page_last               4752
_journal_paper_doi               10.1039/D0SC07089K
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C25 H30 O5, C H2 Cl2'
_chemical_formula_sum            'C26 H32 Cl2 O5'
_chemical_formula_weight         495.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.44070(10)
_cell_length_b                   11.69890(10)
_cell_length_c                   28.3425(2)
_cell_measurement_reflns_used    33762
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.0820
_cell_measurement_theta_min      3.1160
_cell_volume                     2467.16(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_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      5.00  31.00   1.00    1.00    --    0.00  38.00 -90.00   26
  2  ω    -35.00  30.00   1.00    1.00    --    0.00 -77.00  60.00   65
  3  ω    -32.00  29.00   1.00    1.00    --    0.00 -77.00-180.00   61
  4  ω     19.00  54.00   1.00    1.00    --    0.00  57.00 -90.00   35
  5  ω    -32.00   0.00   1.00    1.00    --    0.00 -57.00  90.00   32
  6  ω    -22.00   3.00   1.00    1.00    --    0.00  57.00  90.00   25
  7  ω    -83.00 -45.00   1.00    1.00    --    0.00 -77.00  60.00   38
  8  ω    -84.00 -58.00   1.00    1.00    --    0.00 -57.00  90.00   26
  9  ω     53.00  86.00   1.00    1.00    --    0.00  38.00 -90.00   33
 10  ω     41.00  86.00   1.00    1.00    --    0.00  57.00  90.00   45
 11  ω    -19.00  89.00   1.00    1.00    --    0.00  38.00-150.00  108
 12  ω    -89.00  21.00   1.00    1.00    --    0.00 -57.00 -30.00  110
 13  ω     64.00  90.00   1.00    1.00    --   95.80  79.00  12.99   26
 14  ω    139.00 170.00   1.00    1.00    --   95.80  62.00 163.89   31
 15  ω     96.00 184.00   1.00    1.00    --   95.80  80.00  46.04   88
 16  ω     70.00 103.00   1.00    1.00    --   95.80  62.00 163.89   33
 17  ω    130.00 184.00   1.00    1.00    --   95.80  72.00 -10.37   54
 18  ω     64.00  91.00   1.00    1.00    --   95.80  80.00  46.04   27
 19  ω    133.00 181.00   1.00    1.00    --   95.80  60.00-161.68   48
 20  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-120.00   26
 21  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 22  ω     67.00  97.00   1.00    1.00    --   95.80  72.00 -10.37   30
 23  ω     94.00 185.00   1.00    1.00    --   95.80  82.00-120.00   91
 24  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00 -60.00  122
 25  ω     23.00 126.00   1.00    1.00    --   95.80 -82.00  90.00  103
 26  ω     75.00 184.00   1.00    1.00    --   95.80  45.00 -30.00  109
 27  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 28  ω    106.00 185.00   1.00    1.00    --   95.80  82.00 150.00   79
 29  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 30  ω     75.00 110.00   1.00    1.00    --   95.80  45.00 -60.00   35
 31  ω     44.00 127.00   1.00    1.00    --   95.80 -82.00 150.00   83
 32  ω    146.00 185.00   1.00    1.00    --   95.80  82.00 -60.00   39
 33  ω    120.00 165.00   1.00    1.00    --   95.80  81.00 111.17   45
 34  ω    154.00 185.00   1.00    1.00    --   95.80  59.00-131.73   31
 35  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 36  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 37  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -60.00   25
 38  ω     73.00  98.00   1.00    1.00    --   95.80  61.00 150.00   25
 39  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 40  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 41  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 43  ω     94.00 120.00   1.00    1.00    --   95.80 -82.00-120.00   26
 44  ω     91.00 116.00   1.00    1.00    --   95.80 -82.00   0.00   25
 45  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  30.00   25
 46  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 47  ω     75.00 111.00   1.00    1.00    --   95.80  45.00 120.00   36
 48  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   26
 49  ω    112.00 184.00   1.00    1.00    --   95.80  82.00  97.21   72
 50  ω     63.00  90.00   1.00    1.00    --   95.80  81.00 111.17   27
 51  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 52  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 53  ω     71.00 171.00   1.00    1.00    --   95.80  61.00  30.00  100
 54  ω     65.00 114.00   1.00    1.00    --   95.80  77.00  30.00   49
 55  ω     65.00 104.00   1.00    1.00    --   95.80  77.00  60.00   39
 56  ω     75.00 132.00   1.00    1.00    --   95.80  45.00   0.00   57
 57  ω     75.00 174.00   1.00    1.00    --   95.80  45.00 150.00   99
 58  ω     74.00 119.00   1.00    1.00    --   95.80  61.00-180.00   45
 59  ω    126.00 184.00   1.00    1.00    --   95.80  82.00-180.00   58
 60  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 61  ω     63.00  95.00   1.00    1.00    --   95.80  82.00  97.21   32
 62  ω    114.00 176.00   1.00    1.00    --   95.80  45.00 -60.00   62
 63  ω    136.00 183.00   1.00    1.00    --   95.80  79.00  12.99   47
 64  ω     64.00  89.00   1.00    1.00    --   95.80  79.00-134.30   25
 65  ω     71.00  96.00   1.00    1.00    --   95.80  59.00-131.73   25
 66  ω     71.00 121.00   1.00    1.00    --   95.80  60.00-161.68   50
 67  ω     76.00 153.00   1.00    1.00    --   95.80  34.00-113.70   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0829855000
_diffrn_orient_matrix_UB_12      0.0945146000
_diffrn_orient_matrix_UB_13      -0.0309098000
_diffrn_orient_matrix_UB_21      0.0057114000
_diffrn_orient_matrix_UB_22      0.0804517000
_diffrn_orient_matrix_UB_23      0.0429813000
_diffrn_orient_matrix_UB_31      0.1897400000
_diffrn_orient_matrix_UB_32      -0.0438718000
_diffrn_orient_matrix_UB_33      0.0122404000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.023
_diffrn_reflns_theta_max         67.023
_diffrn_reflns_theta_min         3.118
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0286
_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)+(0.0381P)²+0.6034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4337
_reflns_number_total             4385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07089k2.cif
_cod_data_source_block           exp_1613
_cod_depositor_comments
'Adding full bibliography for 1560502--1560504.cif.'
_cod_database_code               1560504
_shelx_shelxl_version_number     2017/1
_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   0.546
_shelx_estimated_absorpt_t_min   0.484
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C18(H18)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 26.983
_oxdiff_exptl_absorpt_empirical_full_min 0.476
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.8546(3) 0.69262(17) 0.58637(7) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.9848(3) 0.78293(17) 0.58586(7) 0.0265(4) Uani 1 1 d . . . . .
C3 C 1.1197(3) 0.78318(19) 0.55357(8) 0.0323(5) Uani 1 1 d . . . . .
H3 H 1.204736 0.841462 0.553926 0.039 Uiso 1 1 calc R . . . .
C4 C 1.1318(3) 0.69504(19) 0.51933(7) 0.0315(5) Uani 1 1 d . . . . .
H4 H 1.223624 0.697032 0.497075 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0111(3) 0.60757(17) 0.51853(7) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.8701(3) 0.60253(17) 0.55276(7) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.7472(3) 0.51110(17) 0.55447(7) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.759741 0.451635 0.532944 0.029 Uiso 1 1 calc R . . . .
C8 C 0.6087(3) 0.50628(16) 0.58688(7) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.4913(3) 0.39932(16) 0.59033(7) 0.0232(4) Uani 1 1 d . . . . .
C10 C 0.3731(3) 0.3910(2) 0.54577(7) 0.0305(5) Uani 1 1 d . . . . .
H10A H 0.310342 0.462909 0.541428 0.037 Uiso 1 1 calc R . . . .
H10B H 0.449978 0.379377 0.518556 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2347(3) 0.2940(2) 0.54793(8) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.158030 0.297629 0.520294 0.044 Uiso 1 1 calc R . . . .
H11B H 0.296836 0.221090 0.547470 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1195(3) 0.3014(2) 0.59208(8) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.040270 0.235688 0.593478 0.040 Uiso 1 1 calc R . . . .
H12B H 0.045465 0.369597 0.590555 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2348(3) 0.30535(18) 0.63664(8) 0.0260(4) Uani 1 1 d . . . . .
H13 H 0.304217 0.234191 0.637470 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3717(3) 0.40438(17) 0.63539(7) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.451624 0.394367 0.662553 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2822(3) 0.52209(18) 0.64072(8) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.213432 0.539758 0.612578 0.035 Uiso 1 1 calc R . . . .
H15B H 0.200580 0.521220 0.667404 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4244(3) 0.61152(18) 0.64817(7) 0.0284(5) Uani 1 1 d . . . . .
C17 C 0.5855(3) 0.60207(17) 0.61737(7) 0.0240(4) Uani 1 1 d . . . . .
C18 C 0.7080(3) 0.69073(17) 0.61734(7) 0.0248(4) Uani 1 1 d . . . . .
H18 H 0.692798 0.750779 0.638471 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1201(3) 0.30753(18) 0.68101(8) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.028202 0.367127 0.678237 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0786(4) 0.1959(2) 0.72624(10) 0.0423(6) Uani 1 1 d . . . . .
H20A H -0.129577 0.119941 0.729370 0.051 Uiso 1 1 calc R . . . .
H20B H -0.176671 0.249563 0.722093 0.051 Uiso 1 1 calc R . . . .
C21 C 0.0245(4) 0.2256(2) 0.77054(9) 0.0456(7) Uani 1 1 d . . . . .
H21A H 0.107730 0.164505 0.778136 0.055 Uiso 1 1 calc R . . . .
H21B H -0.058175 0.234389 0.796752 0.055 Uiso 1 1 calc R . . . .
C22 C 0.1272(4) 0.3362(2) 0.76292(8) 0.0423(6) Uani 1 1 d . . . . .
H22A H 0.043430 0.399523 0.761033 0.051 Uiso 1 1 calc R . . . .
H22B H 0.206790 0.349632 0.789457 0.051 Uiso 1 1 calc R . . . .
C23 C 1.0907(4) 0.9521(2) 0.62334(10) 0.0543(8) Uani 1 1 d . . . . .
H23A H 1.098420 0.993019 0.594041 0.082 Uiso 1 1 calc GR . . . .
H23B H 1.204883 0.917966 0.630352 0.082 Uiso 1 1 calc GR . . . .
H23C H 1.058421 1.004099 0.648154 0.082 Uiso 1 1 calc GR . . . .
C24 C 1.1355(4) 0.5277(2) 0.44856(8) 0.0398(6) Uani 1 1 d . . . . .
H24A H 1.124680 0.461716 0.428634 0.060 Uiso 1 1 calc GR . . . .
H24B H 1.255420 0.531774 0.460962 0.060 Uiso 1 1 calc GR . . . .
H24C H 1.110624 0.595340 0.430532 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.6151(3) 0.29481(17) 0.59404(8) 0.0291(5) Uani 1 1 d . . . . .
H25A H 0.684868 0.288017 0.565687 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.543762 0.227173 0.598189 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.694080 0.303849 0.620558 0.044 Uiso 1 1 calc GR . . . .
O1 O 0.2306(2) 0.33010(14) 0.72017(5) 0.0344(4) Uani 1 1 d . . . . .
O2 O 0.0368(2) 0.19942(13) 0.68552(6) 0.0355(4) Uani 1 1 d . . . . .
O3 O 1.0104(2) 0.51921(12) 0.48657(5) 0.0322(4) Uani 1 1 d . . . . .
O4 O 0.9574(2) 0.86505(12) 0.61959(5) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.4079(2) 0.68788(14) 0.67702(6) 0.0429(4) Uani 1 1 d . . . . .
C26 C 0.5396(5) 0.5722(3) 0.77446(11) 0.0590(8) Uani 1 1 d . . . . .
H26A H 0.443605 0.595978 0.753481 0.071 Uiso 1 1 calc R . . . .
H26B H 0.618252 0.637284 0.779275 0.071 Uiso 1 1 calc R . . . .
Cl1 Cl 0.66079(12) 0.46293(8) 0.74772(3) 0.0693(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44702(11) 0.53195(6) 0.82864(2) 0.05350(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C6 C1 C2 118.91(19) . . ?
C18 C1 C2 122.98(18) . . ?
C18 C1 C6 118.07(19) . . ?
C3 C2 C1 120.53(19) . . ?
C3 C2 O4 125.30(19) . . ?
O4 C2 C1 114.16(19) . . ?
C2 C3 C4 120.4(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 120.25(19) . . ?
C4 C5 O3 125.33(19) . . ?
O3 C5 C6 114.43(18) . . ?
C1 C6 C5 118.84(19) . . ?
C7 C6 C1 119.08(18) . . ?
C7 C6 C5 122.08(18) . . ?
C8 C7 C6 122.57(18) . . ?
C7 C8 C9 120.13(17) . . ?
C7 C8 C17 117.47(18) . . ?
C17 C8 C9 122.36(18) . . ?
C8 C9 C10 108.97(16) . . ?
C8 C9 C14 110.35(15) . . ?
C8 C9 C25 108.27(17) . . ?
C10 C9 C14 110.36(17) . . ?
C25 C9 C10 110.37(17) . . ?
C25 C9 C14 108.49(16) . . ?
C11 C10 C9 113.39(18) . . ?
C12 C11 C10 111.66(19) . . ?
C11 C12 C13 111.46(18) . . ?
C12 C13 C14 111.96(17) . . ?
C19 C13 C12 111.68(18) . . ?
C19 C13 C14 112.15(17) . . ?
C13 C14 C9 111.57(16) . . ?
C15 C14 C9 111.24(16) . . ?
C15 C14 C13 112.61(17) . . ?
C16 C15 C14 109.44(18) . . ?
C17 C16 C15 115.67(17) . . ?
O5 C16 C15 122.3(2) . . ?
O5 C16 C17 122.0(2) . . ?
C8 C17 C16 120.79(19) . . ?
C18 C17 C8 120.67(19) . . ?
C18 C17 C16 118.47(18) . . ?
C17 C18 C1 121.76(18) . . ?
O1 C19 C13 109.17(17) . . ?
O1 C19 O2 110.66(18) . . ?
O2 C19 C13 107.81(17) . . ?
O2 C20 C21 110.9(2) . . ?
C20 C21 C22 109.5(2) . . ?
O1 C22 C21 110.3(2) . . ?
C19 O1 C22 111.24(18) . . ?
C19 O2 C20 111.09(16) . . ?
C5 O3 C24 116.28(17) . . ?
C2 O4 C23 116.74(19) . . ?
Cl1 C26 Cl2 112.92(18) . . ?
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
C1 C2 1.433(3) . ?
C1 C6 1.425(3) . ?
C1 C18 1.400(3) . ?
C2 C3 1.359(3) . ?
C2 O4 1.371(2) . ?
C3 C4 1.419(3) . ?
C4 C5 1.362(3) . ?
C5 C6 1.430(3) . ?
C5 O3 1.374(2) . ?
C6 C7 1.408(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.529(3) . ?
C8 C17 1.426(3) . ?
C9 C10 1.542(3) . ?
C9 C14 1.558(3) . ?
C9 C25 1.534(3) . ?
C10 C11 1.534(3) . ?
C11 C12 1.519(3) . ?
C12 C13 1.528(3) . ?
C13 C14 1.543(3) . ?
C13 C19 1.520(3) . ?
C14 C15 1.537(3) . ?
C15 C16 1.503(3) . ?
C16 C17 1.487(3) . ?
C16 O5 1.217(3) . ?
C17 C18 1.381(3) . ?
C19 O1 1.406(3) . ?
C19 O2 1.414(3) . ?
C20 C21 1.512(4) . ?
C20 O2 1.439(3) . ?
C21 C22 1.518(4) . ?
C22 O1 1.437(3) . ?
C23 O4 1.426(3) . ?
C24 O3 1.427(3) . ?
C26 Cl1 1.738(3) . ?
C26 Cl2 1.748(3) . ?
