#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:47:24 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570039.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_1570039
loop_
_publ_author_name
'Goyal, Karan'
'Kukier, Garrett A.'
'Chen, Xiangyang'
'Turlik, Aneta'
'Houk, K. N.'
'Sarpong, Richmond'
_publ_section_title
;
 Rearrangement of a carboxy-substituted spiro[4.4]nonatriene to annulated
 fulvenes through a Pd(ii)-mediated 1,5-vinyl shift.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11809
_journal_page_last               11817
_journal_paper_doi               10.1039/d3sc03222a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C18 H16 O4'
_chemical_formula_sum            'C18 H16 O4'
_chemical_formula_weight         296.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4998(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.18735(13)
_cell_length_b                   13.9611(2)
_cell_length_c                   21.4180(3)
_cell_measurement_reflns_used    19242
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.4650
_cell_measurement_theta_min      4.1240
_cell_volume                     3040.53(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 123.00   0.50    0.50    --   50.71  77.00  60.00   80
  2  ω     95.00 151.00   0.50    0.50    --  107.75  61.00  90.00  112
  3  ω     86.00 124.00   0.50    0.50    --   50.71  77.00   0.00   76
  4  ω     91.00 116.00   0.50    0.50    --   50.71  77.00 -30.00   50
  5  ω     84.00 122.00   0.50    0.50    --   50.71  77.00-150.00   76
  6  ω     95.00 163.00   0.50    0.50    --  107.75  15.00-120.00  136
  7  ω    120.00 146.00   0.50    0.50    --  107.75  13.00-151.00   52
  8  ω     38.00 131.00   0.50    0.50    --   50.71  13.00-151.00  186
  9  ω     31.00 104.00   0.50    0.50    --  107.75 -94.00 -60.00  146
 10  ω     37.00  64.00   0.50    0.50    --  107.75-111.00-180.00   54
 11  ω     84.00 109.00   0.50    0.50    --  107.75-111.00-180.00   50
 12  ω     54.00 106.00   0.50    0.50    --  107.75 -94.00 -90.00  104
 13  ω     52.00 104.00   0.50    0.50    --  107.75 -94.00 -30.00  104
 14  ω     34.00 101.00   0.50    0.50    --  107.75 -77.00 -60.00  134
 15  ω     39.00 102.00   0.50    0.50    --  107.75 -77.00-150.00  126
 16  ω     39.00  67.00   0.50    0.50    --  107.75 -61.00-150.00   56
 17  ω     36.00  61.00   0.50    0.50    --  107.75 -61.00-120.00   50
 18  ω     40.00  66.00   0.50    0.50    --  107.75 -61.00 -30.00   52
 19  ω     37.00  65.00   0.50    0.50    --  107.75 -61.00  60.00   56
 20  ω     51.00 100.00   0.50    0.50    --  107.75 -77.00 150.00   98
 21  ω     38.00  64.00   0.50    0.50    --  107.75 -61.00 150.00   52
 22  ω    -28.00  21.00   0.50    0.50    --   50.71 -13.00  36.00   98
 23  ω    -26.00  40.00   0.50    0.50    --   50.71 -38.00 -60.00  132
 24  ω    -27.00  29.00   0.50    0.50    --  -50.71  13.00-151.00  112
 25  ω    -51.00 -24.00   0.50    0.50    -- -100.00  45.00-180.00   54
 26  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00-150.00   50
 27  ω    -71.00 -10.00   0.50    0.50    --  -50.71  77.00  90.00  122
 28  ω     -6.00  20.00   0.50    0.50    --  -50.71  77.00  90.00   52
 29  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00 150.00   50
 30  ω    -67.00 -40.00   0.50    0.50    -- -100.00  61.00 -60.00   54
 31  ω   -178.00-107.00   0.50    0.50    -- -100.00 -13.00  36.00  142
 32  ω   -175.00-133.00   0.50    0.50    -- -100.00 -45.00  90.00   84
 33  ω   -125.00-100.00   0.50    0.50    -- -100.00 -45.00  90.00   50
 34  ω   -117.00 -88.00   0.50    0.50    -- -100.00 -15.00 -30.00   58
 35  ω   -178.00-122.00   0.50    0.50    -- -100.00 -15.00 -30.00  112
 36  ω   -130.00 -38.00   0.50    0.50    --  -50.71 -13.00  36.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1372645000
_diffrn_orient_matrix_UB_12      -0.0067224000
_diffrn_orient_matrix_UB_13      0.0340645000
_diffrn_orient_matrix_UB_21      0.0640039000
_diffrn_orient_matrix_UB_22      0.0197521000
_diffrn_orient_matrix_UB_23      -0.0620816000
_diffrn_orient_matrix_UB_31      -0.0033090000
_diffrn_orient_matrix_UB_32      0.1083424000
_diffrn_orient_matrix_UB_33      0.0134312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33501
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.781
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_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)+(0.0439P)²+1.1344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5463
_reflns_number_total             6110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03222a1.cif
_cod_data_source_block           KGoyal03_Sarpong
_cod_depositor_comments
'Adding full bibliography for 1570039--1570041.cif.'
_cod_original_cell_volume        3040.55(7)
_cod_database_code               1570039
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O H'
_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   0.943
_shelx_estimated_absorpt_t_min   0.865
_diffrn_oxdiff_digest_frames
;
01c00ba8899cc97f7dd74dedae370ee4b903204558b
;
_diffrn_oxdiff_digest_hkl
;
0196b3eb0e70612aaf65e36b516a0da5b84a7b
;
_reflns_odcompleteness_completeness 98.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C11A(H11A), C11B(H11B)
2.b Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D)
2.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C9A(H9A), C10A(H10A), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C3B(H3B), C4B(H4B), C9B(H9B), C10B(H10B), C14B(H14B),
 C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B)
2.d Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
;
_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 2.135
_oxdiff_exptl_absorpt_empirical_full_min 0.861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1A O 0.39845(8) 0.55045(6) 0.67334(4) 0.02424(18) Uani 1 1 d . . . . .
H1A H 0.4440(18) 0.5007(14) 0.6987(8) 0.054(5) Uiso 1 1 d . . . . .
O2A O 0.48244(7) 0.64688(6) 0.74964(4) 0.02195(18) Uani 1 1 d . . . . .
O3A O 0.23898(8) 1.01782(6) 0.68736(4) 0.02483(19) Uani 1 1 d . . . . .
O4A O 0.18912(9) 1.00014(6) 0.58423(4) 0.0313(2) Uani 1 1 d . . . . .
C1A C 0.41643(10) 0.63497(8) 0.70042(5) 0.0188(2) Uani 1 1 d . . . . .
C2A C 0.34984(10) 0.71457(8) 0.66670(5) 0.0187(2) Uani 1 1 d . . . . .
C3A C 0.28391(11) 0.70930(8) 0.61023(5) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.2729 0.6531 0.5854 0.027 Uiso 1 1 calc R . . . .
C4A C 0.23248(11) 0.80357(9) 0.59349(5) 0.0231(2) Uani 1 1 d . . . . .
H4A H 0.1828 0.8190 0.5559 0.028 Uiso 1 1 calc R . . . .
C5A C 0.26660(10) 0.86551(8) 0.63986(5) 0.0196(2) Uani 1 1 d . . . . .
C6A C 0.23177(11) 0.96824(8) 0.64118(5) 0.0205(2) Uani 1 1 d . . . . .
C7A C 0.15151(16) 1.09999(10) 0.58181(7) 0.0390(3) Uani 1 1 d . . . . .
H7AA H 0.1183 1.1163 0.5392 0.059 Uiso 1 1 calc GR . . . .
H7AB H 0.2282 1.1399 0.5936 0.059 Uiso 1 1 calc GR . . . .
H7AC H 0.0826 1.1115 0.6109 0.059 Uiso 1 1 calc GR . . . .
C8A C 0.35002(10) 0.81614(8) 0.69150(5) 0.0181(2) Uani 1 1 d . . . . .
C9A C 0.48798(10) 0.85989(8) 0.69653(5) 0.0193(2) Uani 1 1 d . . . . .
H9A H 0.5487 0.8550 0.6647 0.023 Uiso 1 1 calc R . . . .
C10A C 0.51309(11) 0.90526(8) 0.75004(5) 0.0201(2) Uani 1 1 d . . . . .
H10A H 0.5942 0.9364 0.7609 0.024 Uiso 1 1 calc R . . . .
C11A C 0.39990(11) 0.90271(8) 0.79222(5) 0.0195(2) Uani 1 1 d . . . . .
H11A H 0.3558 0.9667 0.7908 0.023 Uiso 1 1 calc R . . . .
C12A C 0.30526(10) 0.82822(8) 0.75960(5) 0.0189(2) Uani 1 1 d . . . . .
H12A H 0.2133 0.8514 0.7588 0.023 Uiso 1 1 calc R . . . .
H12B H 0.3109 0.7663 0.7821 0.023 Uiso 1 1 calc R . . . .
C13A C 0.43856(11) 0.87827(8) 0.85974(5) 0.0206(2) Uani 1 1 d . . . . .
C14A C 0.53873(12) 0.81332(9) 0.87563(6) 0.0253(3) Uani 1 1 d . . . . .
H14A H 0.5840 0.7832 0.8435 0.030 Uiso 1 1 calc R . . . .
C15A C 0.57354(12) 0.79177(9) 0.93780(6) 0.0279(3) Uani 1 1 d . . . . .
H15A H 0.6428 0.7478 0.9479 0.033 Uiso 1 1 calc R . . . .
C16A C 0.50748(13) 0.83418(10) 0.98498(6) 0.0309(3) Uani 1 1 d . . . . .
H16A H 0.5310 0.8195 1.0275 0.037 Uiso 1 1 calc R . . . .
C17A C 0.40680(15) 0.89817(11) 0.96986(6) 0.0393(3) Uani 1 1 d . . . . .
H17A H 0.3605 0.9271 1.0021 0.047 Uiso 1 1 calc R . . . .
C18A C 0.37329(13) 0.92031(10) 0.90782(6) 0.0320(3) Uani 1 1 d . . . . .
H18A H 0.3046 0.9649 0.8980 0.038 Uiso 1 1 calc R . . . .
O1B O 0.58777(8) 0.51012(6) 0.81926(4) 0.02474(19) Uani 1 1 d . . . . .
H1B H 0.5504(17) 0.5552(13) 0.7929(8) 0.045(5) Uiso 1 1 d . . . . .
O2B O 0.51517(7) 0.41375(6) 0.74051(4) 0.02131(18) Uani 1 1 d . . . . .
O3B O 0.75601(8) 0.04461(6) 0.81721(4) 0.0275(2) Uani 1 1 d . . . . .
O4B O 0.81527(9) 0.07232(6) 0.91851(4) 0.0290(2) Uani 1 1 d . . . . .
C1B C 0.57343(10) 0.42590(8) 0.79192(5) 0.0189(2) Uani 1 1 d . . . . .
C2B C 0.63434(10) 0.34692(8) 0.82868(5) 0.0194(2) Uani 1 1 d . . . . .
C3B C 0.68149(11) 0.35309(9) 0.88873(6) 0.0235(2) Uani 1 1 d . . . . .
H3B H 0.6813 0.4092 0.9138 0.028 Uiso 1 1 calc R . . . .
C4B C 0.73254(11) 0.26058(9) 0.90897(6) 0.0238(2) Uani 1 1 d . . . . .
H4B H 0.7702 0.2461 0.9495 0.029 Uiso 1 1 calc R . . . .
C5B C 0.71798(11) 0.19836(8) 0.86084(5) 0.0206(2) Uani 1 1 d . . . . .
C6B C 0.76278(11) 0.09771(8) 0.86164(5) 0.0212(2) Uani 1 1 d . . . . .
C7B C 0.85856(14) -0.02593(10) 0.92385(7) 0.0332(3) Uani 1 1 d . . . . .
H7BA H 0.9329 -0.0359 0.8976 0.050 Uiso 1 1 calc GR . . . .
H7BB H 0.7862 -0.0686 0.9100 0.050 Uiso 1 1 calc GR . . . .
H7BC H 0.8860 -0.0399 0.9675 0.050 Uiso 1 1 calc GR . . . .
C8B C 0.64411(10) 0.24507(8) 0.80519(5) 0.0182(2) Uani 1 1 d . . . . .
C9B C 0.50788(11) 0.19918(8) 0.79645(5) 0.0202(2) Uani 1 1 d . . . . .
H9B H 0.4420 0.2051 0.8257 0.024 Uiso 1 1 calc R . . . .
C10B C 0.49208(11) 0.15054(8) 0.74376(5) 0.0214(2) Uani 1 1 d . . . . .
H10B H 0.4132 0.1179 0.7309 0.026 Uiso 1 1 calc R . . . .
C11B C 0.61248(11) 0.15206(8) 0.70601(5) 0.0206(2) Uani 1 1 d . . . . .
H11B H 0.6587 0.0892 0.7115 0.025 Uiso 1 1 calc R . . . .
C12B C 0.69891(11) 0.23077(8) 0.73958(5) 0.0194(2) Uani 1 1 d . . . . .
H12C H 0.7920 0.2102 0.7438 0.023 Uiso 1 1 calc R . . . .
H12D H 0.6934 0.2913 0.7155 0.023 Uiso 1 1 calc R . . . .
C13B C 0.58171(11) 0.16856(8) 0.63686(5) 0.0219(2) Uani 1 1 d . . . . .
C14B C 0.50656(12) 0.24683(9) 0.61515(6) 0.0252(3) Uani 1 1 d . . . . .
H14B H 0.4755 0.2916 0.6442 0.030 Uiso 1 1 calc R . . . .
C15B C 0.47675(12) 0.25983(9) 0.55167(6) 0.0286(3) Uani 1 1 d . . . . .
H15B H 0.4257 0.3134 0.5375 0.034 Uiso 1 1 calc R . . . .
C16B C 0.52129(13) 0.19470(10) 0.50874(6) 0.0316(3) Uani 1 1 d . . . . .
H16B H 0.5014 0.2039 0.4652 0.038 Uiso 1 1 calc R . . . .
C17B C 0.59483(14) 0.11630(11) 0.52967(6) 0.0355(3) Uani 1 1 d . . . . .
H17B H 0.6248 0.0712 0.5005 0.043 Uiso 1 1 calc R . . . .
C18B C 0.62467(13) 0.10378(10) 0.59326(6) 0.0300(3) Uani 1 1 d . . . . .
H18B H 0.6754 0.0499 0.6072 0.036 Uiso 1 1 calc R . . . .
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
C6A O4A C7A 114.95(10) . . ?
O1A C1A C2A 114.32(10) . . ?
O2A C1A O1A 123.50(10) . . ?
O2A C1A C2A 122.19(10) . . ?
C1A C2A C8A 123.05(9) . . ?
C3A C2A C1A 126.12(10) . . ?
C3A C2A C8A 110.82(10) . . ?
C2A C3A C4A 108.91(10) . . ?
C5A C4A C3A 109.07(10) . . ?
C4A C5A C6A 125.86(11) . . ?
C4A C5A C8A 110.71(10) . . ?
C6A C5A C8A 123.43(10) . . ?
O3A C6A O4A 123.63(11) . . ?
O3A C6A C5A 124.74(10) . . ?
O4A C6A C5A 111.62(10) . . ?
C2A C8A C5A 100.42(9) . . ?
C2A C8A C9A 112.33(9) . . ?
C2A C8A C12A 115.72(9) . . ?
C5A C8A C9A 109.93(9) . . ?
C5A C8A C12A 116.64(9) . . ?
C9A C8A C12A 102.14(9) . . ?
C10A C9A C8A 112.39(10) . . ?
C9A C10A C11A 113.20(10) . . ?
C10A C11A C12A 102.85(9) . . ?
C10A C11A C13A 114.43(9) . . ?
C13A C11A C12A 113.35(9) . . ?
C11A C12A C8A 106.44(9) . . ?
C14A C13A C11A 121.62(10) . . ?
C18A C13A C11A 120.28(10) . . ?
C18A C13A C14A 118.09(11) . . ?
C15A C14A C13A 121.05(11) . . ?
C16A C15A C14A 120.06(12) . . ?
C15A C16A C17A 119.53(12) . . ?
C16A C17A C18A 120.27(12) . . ?
C17A C18A C13A 121.01(12) . . ?
C6B O4B C7B 115.09(10) . . ?
O1B C1B C2B 113.55(10) . . ?
O2B C1B O1B 123.71(10) . . ?
O2B C1B C2B 122.74(10) . . ?
C1B C2B C8B 124.11(10) . . ?
C3B C2B C1B 125.26(11) . . ?
C3B C2B C8B 110.51(10) . . ?
C2B C3B C4B 109.20(10) . . ?
C5B C4B C3B 108.95(10) . . ?
C4B C5B C6B 125.73(11) . . ?
C4B C5B C8B 110.46(10) . . ?
C6B C5B C8B 123.78(10) . . ?
O3B C6B O4B 123.54(11) . . ?
O3B C6B C5B 124.97(11) . . ?
O4B C6B C5B 111.47(10) . . ?
C2B C8B C5B 100.50(9) . . ?
C2B C8B C9B 110.89(9) . . ?
C2B C8B C12B 117.07(9) . . ?
C5B C8B C9B 108.59(9) . . ?
C5B C8B C12B 117.78(9) . . ?
C9B C8B C12B 102.04(9) . . ?
C10B C9B C8B 112.51(10) . . ?
C9B C10B C11B 112.98(10) . . ?
C10B C11B C12B 102.57(9) . . ?
C10B C11B C13B 113.57(9) . . ?
C13B C11B C12B 114.98(9) . . ?
C8B C12B C11B 106.48(9) . . ?
C14B C13B C11B 121.43(10) . . ?
C18B C13B C11B 120.25(11) . . ?
C18B C13B C14B 118.28(11) . . ?
C15B C14B C13B 120.75(11) . . ?
C14B C15B C16B 120.16(12) . . ?
C17B C16B C15B 119.68(12) . . ?
C16B C17B C18B 119.91(12) . . ?
C17B C18B C13B 121.21(12) . . ?
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
O1A C1A 1.3227(14) . ?
O2A C1A 1.2265(14) . ?
O3A C6A 1.2059(14) . ?
O4A C6A 1.3453(14) . ?
O4A C7A 1.4458(16) . ?
C1A C2A 1.4687(15) . ?
C2A C3A 1.3490(16) . ?
C2A C8A 1.5143(15) . ?
C3A C4A 1.4534(16) . ?
C4A C5A 1.3463(16) . ?
C5A C6A 1.4782(16) . ?
C5A C8A 1.5184(15) . ?
C8A C9A 1.5302(15) . ?
C8A C12A 1.5637(15) . ?
C9A C10A 1.3207(16) . ?
C10A C11A 1.5081(15) . ?
C11A C12A 1.5547(15) . ?
C11A C13A 1.5144(15) . ?
C13A C14A 1.3917(16) . ?
C13A C18A 1.3895(17) . ?
C14A C15A 1.3899(17) . ?
C15A C16A 1.3812(18) . ?
C16A C17A 1.3836(19) . ?
C17A C18A 1.3863(19) . ?
O1B C1B 1.3177(14) . ?
O2B C1B 1.2304(14) . ?
O3B C6B 1.2049(15) . ?
O4B C6B 1.3474(14) . ?
O4B C7B 1.4432(15) . ?
C1B C2B 1.4699(15) . ?
C2B C3B 1.3481(17) . ?
C2B C8B 1.5136(15) . ?
C3B C4B 1.4487(17) . ?
C4B C5B 1.3493(17) . ?
C5B C6B 1.4773(16) . ?
C5B C8B 1.5174(15) . ?
C8B C9B 1.5298(15) . ?
C8B C12B 1.5562(15) . ?
C9B C10B 1.3185(16) . ?
C10B C11B 1.5099(15) . ?
C11B C12B 1.5565(16) . ?
C11B C13B 1.5127(16) . ?
C13B C14B 1.3974(17) . ?
C13B C18B 1.3897(17) . ?
C14B C15B 1.3869(17) . ?
C15B C16B 1.3889(19) . ?
C16B C17B 1.385(2) . ?
C17B C18B 1.3884(19) . ?
