#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:08:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178422 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/43/4024301.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_4024301
loop_
_publ_author_name
'Eric Fillion'
'Ashraf Wilsily'
'Dan Fishlock'
_publ_section_title
;
Probing Persistent Intramolecular C-H...X (X = O, S, Br, Cl, and F)
Bonding in Solution Using Benzyl Meldrum's Acid Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1259
_journal_page_last               1267
_journal_paper_doi               10.1021/jo802311w
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C20 H26 O4'
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.696(3)
_cell_angle_beta                 112.449(3)
_cell_angle_gamma                101.980(3)
_cell_formula_units_Z            8
_cell_length_a                   15.3157(7)
_cell_length_b                   16.1213(11)
_cell_length_c                   17.3561(8)
_cell_measurement_reflns_used    27678
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     3474.9(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1098P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                5453
_reflns_number_total             12190
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo802311w_si_010.cif
_cod_data_source_block           k08307
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024301
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 1.22642(18) -1.16550(18) 1.27985(17) 0.0469(7) Uani 1 1 d . . .
O3A O 1.14875(16) -1.05711(18) 1.32270(17) 0.0411(7) Uani 1 1 d . . .
O9A O 1.23763(18) -0.92503(19) 1.45189(17) 0.0408(7) Uani 1 1 d . . .
O10A O 1.38865(19) -1.13380(19) 1.36806(17) 0.0468(7) Uani 1 1 d . . .
C2A C 1.1335(3) -1.1539(3) 1.2751(2) 0.0354(10) Uani 1 1 d . . .
C4A C 1.2387(3) -0.9919(3) 1.3966(2) 0.0306(9) Uani 1 1 d . . .
C5A C 1.3346(2) -1.0043(3) 1.3995(2) 0.0290(9) Uani 1 1 d . . .
H1 H 1.3846 -0.9811 1.4665 0.035 Uiso 1 1 calc R . .
C6A C 1.3206(3) -1.1056(3) 1.3513(2) 0.0356(10) Uani 1 1 d . . .
C7A C 1.0941(3) -1.2082(3) 1.3187(3) 0.0559(13) Uani 1 1 d . . .
H2 H 1.1464 -1.1858 1.3831 0.084 Uiso 1 1 calc R . .
H3 H 1.0776 -1.2757 1.2837 0.084 Uiso 1 1 calc R . .
H4 H 1.0326 -1.1986 1.3176 0.084 Uiso 1 1 calc R . .
C8A C 1.0606(3) -1.1876(3) 1.1740(2) 0.0559(13) Uani 1 1 d . . .
H5 H 1.0882 -1.1469 1.1507 0.084 Uiso 1 1 calc R . .
H6 H 0.9947 -1.1851 1.1669 0.084 Uiso 1 1 calc R . .
H7 H 1.0514 -1.2528 1.1387 0.084 Uiso 1 1 calc R . .
C11A C 1.3837(2) -0.9378(2) 1.3635(2) 0.0280(9) Uani 1 1 d . . .
C12A C 1.3003(2) -0.9486(3) 1.2708(2) 0.0279(9) Uani 1 1 d . . .
C13A C 1.2490(2) -0.8868(3) 1.2765(2) 0.0344(10) Uani 1 1 d . . .
H13A H 1.2684 -0.8403 1.3364 0.041 Uiso 1 1 calc R . .
C14A C 1.1714(3) -0.8890(3) 1.1999(3) 0.0429(11) Uani 1 1 d . . .
H14A H 1.1379 -0.8460 1.2080 0.051 Uiso 1 1 calc R . .
C15A C 1.1435(3) -0.9541(3) 1.1122(3) 0.0472(12) Uani 1 1 d . . .
H15A H 1.0921 -0.9558 1.0586 0.057 Uiso 1 1 calc R . .
C16A C 1.1921(3) -1.0166(3) 1.1043(2) 0.0419(11) Uani 1 1 d . . .
H16A H 1.1727 -1.0618 1.0438 0.050 Uiso 1 1 calc R . .
C17A C 1.2686(3) -1.0174(3) 1.1804(2) 0.0353(10) Uani 1 1 d . . .
C18A C 1.3042(3) -1.0990(3) 1.1522(2) 0.0444(11) Uani 1 1 d . . .
H18A H 1.2436 -1.1583 1.1080 0.053 Uiso 1 1 calc R . .
H18B H 1.3434 -1.1068 1.2080 0.053 Uiso 1 1 calc R . .
C19A C 1.3710(3) -1.0833(3) 1.1067(3) 0.0621(13) Uani 1 1 d . . .
H19A H 1.3811 -1.1417 1.0801 0.093 Uiso 1 1 calc R . .
H19B H 1.4373 -1.0326 1.1538 0.093 Uiso 1 1 calc R . .
H19C H 1.3372 -1.0656 1.0575 0.093 Uiso 1 1 calc R . .
C20A C 1.4301(3) -0.8350(3) 1.4420(2) 0.0369(10) Uani 1 1 d . . .
H20A H 1.3743 -0.8180 1.4494 0.044 Uiso 1 1 calc R . .
H20B H 1.4769 -0.8331 1.5012 0.044 Uiso 1 1 calc R . .
C21A C 1.4883(3) -0.7614(3) 1.4233(3) 0.0454(11) Uani 1 1 d . . .
H21A H 1.4407 -0.7590 1.3671 0.054 Uiso 1 1 calc R . .
H21B H 1.5171 -0.6983 1.4764 0.054 Uiso 1 1 calc R . .
C22A C 1.5737(3) -0.7849(3) 1.4096(3) 0.0470(12) Uani 1 1 d . . .
H22A H 1.6052 -0.7405 1.3908 0.056 Uiso 1 1 calc R . .
H22B H 1.6269 -0.7777 1.4689 0.056 Uiso 1 1 calc R . .
C23A C 1.5326(3) -0.8851(3) 1.3357(2) 0.0404(11) Uani 1 1 d . . .
H23A H 1.5896 -0.9007 1.3298 0.049 Uiso 1 1 calc R . .
H23B H 1.4847 -0.8902 1.2752 0.049 Uiso 1 1 calc R . .
C24A C 1.4777(2) -0.9558(3) 1.3590(2) 0.0361(10) Uani 1 1 d . . .
H24A H 1.5255 -0.9506 1.4196 0.043 Uiso 1 1 calc R . .
H24B H 1.4552 -1.0207 1.3111 0.043 Uiso 1 1 calc R . .
O1B O 0.84165(18) -1.58882(18) 0.84201(17) 0.0467(8) Uani 1 1 d . . .
O3B O 0.76464(17) -1.47710(18) 0.87792(18) 0.0455(7) Uani 1 1 d . . .
O9B O 0.85677(17) -1.32724(18) 0.96952(16) 0.0388(7) Uani 1 1 d . . .
O10B O 1.00758(18) -1.54364(18) 0.90605(15) 0.0385(7) Uani 1 1 d . . .
C2B C 0.7523(3) -1.5749(3) 0.8450(3) 0.0401(10) Uani 1 1 d . . .
C4B C 0.8535(3) -1.4038(3) 0.9252(2) 0.0315(9) Uani 1 1 d . . .
C5B C 0.9428(2) -1.4199(3) 0.9151(2) 0.0286(9) Uani 1 1 d . . .
H8 H 1.0039 -1.3810 0.9781 0.034 Uiso 1 1 calc R . .
C6B C 0.9353(3) -1.5202(3) 0.8898(2) 0.0306(9) Uani 1 1 d . . .
C7B C 0.7364(3) -1.6096(3) 0.9107(3) 0.0613(13) Uani 1 1 d . . .
H9 H 0.7972 -1.5746 0.9721 0.092 Uiso 1 1 calc R . .
H10 H 0.7244 -1.6771 0.8876 0.092 Uiso 1 1 calc R . .
H11 H 0.6773 -1.5999 0.9154 0.092 Uiso 1 1 calc R . .
C8B C 0.6653(3) -1.6259(3) 0.7484(3) 0.0585(13) Uani 1 1 d . . .
H12 H 0.6777 -1.5956 0.7108 0.088 Uiso 1 1 calc R . .
H13 H 0.6023 -1.6238 0.7494 0.088 Uiso 1 1 calc R . .
H14 H 0.6587 -1.6919 0.7213 0.088 Uiso 1 1 calc R . .
C11B C 0.9645(2) -1.3798(3) 0.8483(2) 0.0292(9) Uani 1 1 d . . .
C12B C 0.8638(3) -1.4214(3) 0.7524(2) 0.0350(10) Uani 1 1 d . . .
C13B C 0.8019(3) -1.3684(3) 0.7429(3) 0.0402(10) Uani 1 1 d . . .
H13B H 0.8229 -1.3102 0.7945 0.048 Uiso 1 1 calc R . .
C14B C 0.7123(3) -1.3959(3) 0.6632(3) 0.0479(12) Uani 1 1 d . . .
H14B H 0.6745 -1.3561 0.6600 0.057 Uiso 1 1 calc R . .
C15B C 0.6784(3) -1.4801(4) 0.5894(3) 0.0584(13) Uani 1 1 d . . .
H15B H 0.6162 -1.5005 0.5344 0.070 Uiso 1 1 calc R . .
C16B C 0.7365(4) -1.5364(3) 0.5955(3) 0.0651(15) Uani 1 1 d . . .
H16B H 0.7143 -1.5949 0.5437 0.078 Uiso 1 1 calc R . .
C17B C 0.8258(3) -1.5081(3) 0.6762(3) 0.0493(12) Uani 1 1 d . . .
C18B C 0.8699(4) -1.5863(4) 0.6692(3) 0.0791(17) Uani 1 1 d . . .
H18C H 0.9255 -1.5688 0.7317 0.095 Uiso 1 1 calc R . .
H18D H 0.8157 -1.6456 0.6511 0.095 Uiso 1 1 calc R . .
C19B C 0.9099(4) -1.6049(4) 0.6035(3) 0.0667(14) Uani 1 1 d . . .
H19D H 0.9324 -1.6579 0.6015 0.100 Uiso 1 1 calc R . .
H19E H 0.9677 -1.5485 0.6236 0.100 Uiso 1 1 calc R . .
H19F H 0.8562 -1.6210 0.5414 0.100 Uiso 1 1 calc R . .
C20B C 0.9985(3) -1.2717(3) 0.8977(2) 0.0401(10) Uani 1 1 d . . .
H20C H 0.9410 -1.2563 0.9028 0.048 Uiso 1 1 calc R . .
H20D H 1.0551 -1.2475 0.9615 0.048 Uiso 1 1 calc R . .
C21B C 1.0335(3) -1.2212(3) 0.8474(3) 0.0476(12) Uani 1 1 d . . .
H21C H 0.9759 -1.2424 0.7848 0.057 Uiso 1 1 calc R . .
H21D H 1.0540 -1.1522 0.8823 0.057 Uiso 1 1 calc R . .
C22B C 1.1214(3) -1.2408(4) 0.8381(3) 0.0605(15) Uani 1 1 d . . .
H22C H 1.1819 -1.2135 0.9003 0.073 Uiso 1 1 calc R . .
H22D H 1.1389 -1.2114 0.8012 0.073 Uiso 1 1 calc R . .
C23B C 1.0911(3) -1.3484(4) 0.7895(3) 0.0702(16) Uani 1 1 d . . .
H23C H 1.0352 -1.3742 0.7251 0.084 Uiso 1 1 calc R . .
H23D H 1.1501 -1.3621 0.7866 0.084 Uiso 1 1 calc R . .
C24B C 1.0563(3) -1.3968(4) 0.8414(3) 0.0568(13) Uani 1 1 d . . .
H24C H 1.0384 -1.4656 0.8089 0.068 Uiso 1 1 calc R . .
H24D H 1.1135 -1.3729 0.9048 0.068 Uiso 1 1 calc R . .
O1C O 1.34938(17) -1.58507(18) 0.83058(17) 0.0458(8) Uani 1 1 d . . .
O3C O 1.26258(17) -1.48165(18) 0.86445(17) 0.0433(7) Uani 1 1 d . . .
O9C O 1.34839(18) -1.33150(19) 0.96292(17) 0.0432(7) Uani 1 1 d . . .
O10C O 1.51552(18) -1.53499(18) 0.90959(15) 0.0389(7) Uani 1 1 d . . .
C2C C 1.2560(3) -1.5776(3) 0.8273(3) 0.0394(10) Uani 1 1 d . . .
C4C C 1.3510(3) -1.4050(3) 0.9185(2) 0.0315(9) Uani 1 1 d . . .
C5C C 1.4454(2) -1.4151(2) 0.9162(2) 0.0280(9) Uani 1 1 d . . .
H15 H 1.5023 -1.3775 0.9816 0.034 Uiso 1 1 calc R . .
C6C C 1.4413(3) -1.5145(3) 0.8881(2) 0.0310(9) Uani 1 1 d . . .
C7C C 1.2316(3) -1.6222(3) 0.8841(3) 0.0546(12) Uani 1 1 d . . .
H16 H 1.2860 -1.5874 0.9489 0.082 Uiso 1 1 calc R . .
H17 H 1.2260 -1.6880 0.8596 0.082 Uiso 1 1 calc R . .
H18 H 1.1667 -1.6203 0.8807 0.082 Uiso 1 1 calc R . .
C8C C 1.1767(3) -1.6243(3) 0.7266(3) 0.0571(13) Uani 1 1 d . . .
H19 H 1.1988 -1.5924 0.6939 0.086 Uiso 1 1 calc R . .
H20 H 1.1119 -1.6199 0.7212 0.086 Uiso 1 1 calc R . .
H21 H 1.1677 -1.6909 0.6989 0.086 Uiso 1 1 calc R . .
C11C C 1.4744(2) -1.3678(2) 0.8565(2) 0.0285(9) Uani 1 1 d . . .
C12C C 1.3833(3) -1.4135(3) 0.7550(2) 0.0379(10) Uani 1 1 d . . .
C13C C 1.3073(3) -1.3745(3) 0.7401(3) 0.0395(10) Uani 1 1 d . . .
H13C H 1.3155 -1.3229 0.7917 0.047 Uiso 1 1 calc R . .
C14C C 1.2214(3) -1.4067(3) 0.6548(3) 0.0485(11) Uani 1 1 d . . .
H14C H 1.1733 -1.3771 0.6476 0.058 Uiso 1 1 calc R . .
C15C C 1.2087(3) -1.4831(3) 0.5813(3) 0.0559(13) Uani 1 1 d . . .
H15C H 1.1502 -1.5080 0.5221 0.067 Uiso 1 1 calc R . .
C16C C 1.2831(3) -1.5250(3) 0.5935(3) 0.0493(12) Uani 1 1 d . . .
H16C H 1.2742 -1.5771 0.5420 0.059 Uiso 1 1 calc R . .
C17C C 1.3668(3) -1.4914(3) 0.6778(2) 0.0462(11) Uani 1 1 d . . .
C18C C 1.4419(3) -1.5446(3) 0.6800(3) 0.0547(12) Uani 1 1 d . . .
H18E H 1.5090 -1.4986 0.6994 0.066 Uiso 1 1 calc R . .
H18F H 1.4512 -1.5673 0.7282 0.066 Uiso 1 1 calc R . .
C19C C 1.4109(4) -1.6252(3) 0.5925(3) 0.0649(14) Uani 1 1 d . . .
H19G H 1.4613 -1.6550 0.6022 0.097 Uiso 1 1 calc R . .
H19H H 1.4067 -1.6033 0.5452 0.097 Uiso 1 1 calc R . .
H19I H 1.3441 -1.6713 0.5717 0.097 Uiso 1 1 calc R . .
C20C C 1.4963(3) -1.2602(3) 0.9047(2) 0.0349(10) Uani 1 1 d . . .
H20E H 1.4329 -1.2522 0.9017 0.042 Uiso 1 1 calc R . .
H20F H 1.5477 -1.2334 0.9711 0.042 Uiso 1 1 calc R . .
C21C C 1.5351(2) -1.2060(3) 0.8592(3) 0.0412(10) Uani 1 1 d . . .
H21E H 1.4825 -1.2313 0.7935 0.049 Uiso 1 1 calc R . .
H21F H 1.5460 -1.1386 0.8910 0.049 Uiso 1 1 calc R . .
C22C C 1.6325(3) -1.2127(3) 0.8631(3) 0.0415(11) Uani 1 1 d . . .
H22E H 1.6880 -1.1797 0.9284 0.050 Uiso 1 1 calc R . .
H22F H 1.6514 -1.1818 0.8278 0.050 Uiso 1 1 calc R . .
C23C C 1.6188(3) -1.3159(3) 0.8217(3) 0.0483(12) Uani 1 1 d . . .
H23E H 1.6851 -1.3201 0.8301 0.058 Uiso 1 1 calc R . .
H23F H 1.5706 -1.3461 0.7542 0.058 Uiso 1 1 calc R . .
C24C C 1.5782(3) -1.3693(3) 0.8673(3) 0.0404(10) Uani 1 1 d . . .
H24E H 1.6281 -1.3407 0.9343 0.048 Uiso 1 1 calc R . .
H24F H 1.5718 -1.4358 0.8392 0.048 Uiso 1 1 calc R . .
O1D O 1.74062(18) -1.15775(18) 1.27817(16) 0.0439(7) Uani 1 1 d . . .
O3D O 1.65736(16) -1.05763(17) 1.32480(16) 0.0399(7) Uani 1 1 d . . .
O9D O 1.74081(17) -0.92777(18) 1.45575(16) 0.0383(7) Uani 1 1 d . . .
O10 O 1.9036(2) -1.12336(19) 1.36801(17) 0.0449(7) Uani 1 1 d . . .
C2D C 1.6470(3) -1.1529(3) 1.2764(2) 0.0402(10) Uani 1 1 d . . .
C4D C 1.7452(3) -0.9916(3) 1.3997(2) 0.0322(9) Uani 1 1 d . . .
C5D C 1.8442(2) -0.9983(3) 1.4041(2) 0.0299(9) Uani 1 1 d . . .
H22 H 1.8936 -0.9767 1.4709 0.036 Uiso 1 1 calc R . .
C6D C 1.8335(3) -1.0970(3) 1.3522(2) 0.0328(9) Uani 1 1 d . . .
C7D C 1.6178(3) -1.2097(3) 1.3225(3) 0.0577(13) Uani 1 1 d . . .
H23 H 1.6733 -1.1852 1.3861 0.086 Uiso 1 1 calc R . .
H24 H 1.6053 -1.2760 1.2874 0.086 Uiso 1 1 calc R . .
H25 H 1.5558 -1.2049 1.3243 0.086 Uiso 1 1 calc R . .
C8D C 1.5700(3) -1.1891(3) 1.1761(2) 0.0578(13) Uani 1 1 d . . .
H26 H 1.5916 -1.1467 1.1515 0.087 Uiso 1 1 calc R . .
H27 H 1.5034 -1.1915 1.1709 0.087 Uiso 1 1 calc R . .
H28 H 1.5647 -1.2526 1.1404 0.087 Uiso 1 1 calc R . .
C11D C 1.8910(2) -0.9261(3) 1.3713(2) 0.0274(9) Uani 1 1 d . . .
C12D C 1.8071(2) -0.9371(3) 1.2785(2) 0.0282(9) Uani 1 1 d . . .
C13D C 1.7539(2) -0.8770(3) 1.2858(2) 0.0326(9) Uani 1 1 d . . .
H13D H 1.7716 -0.8325 1.3460 0.039 Uiso 1 1 calc R . .
C14D C 1.6764(3) -0.8790(3) 1.2093(3) 0.0394(10) Uani 1 1 d . . .
H14D H 1.6417 -0.8372 1.2176 0.047 Uiso 1 1 calc R . .
C15D C 1.6500(3) -0.9420(3) 1.1212(3) 0.0428(11) Uani 1 1 d . . .
H15D H 1.5982 -0.9436 1.0679 0.051 Uiso 1 1 calc R . .
C16D C 1.7003(3) -1.0022(3) 1.1124(2) 0.0410(11) Uani 1 1 d . . .
H16D H 1.6817 -1.0458 1.0516 0.049 Uiso 1 1 calc R . .
C17D C 1.7781(2) -1.0035(3) 1.1885(2) 0.0334(10) Uani 1 1 d . . .
C18D C 1.8180(3) -1.0809(3) 1.1587(2) 0.0432(11) Uani 1 1 d . . .
H18G H 1.8574 -1.0901 1.2135 0.052 Uiso 1 1 calc R . .
H18H H 1.7593 -1.1410 1.1125 0.052 Uiso 1 1 calc R . .
C19D C 1.8856(3) -1.0584(3) 1.1168(3) 0.0524(12) Uani 1 1 d . . .
H19J H 1.8972 -1.1150 1.0878 0.079 Uiso 1 1 calc R . .
H19K H 1.9511 -1.0077 1.1659 0.079 Uiso 1 1 calc R . .
H19L H 1.8520 -1.0380 1.0698 0.079 Uiso 1 1 calc R . .
C20D C 1.9327(3) -0.8252(2) 1.4525(2) 0.0342(10) Uani 1 1 d . . .
H20G H 1.8749 -0.8121 1.4590 0.041 Uiso 1 1 calc R . .
H20H H 1.9793 -0.8243 1.5113 0.041 Uiso 1 1 calc R . .
C21D C 1.9892(3) -0.7474(3) 1.4377(3) 0.0447(11) Uani 1 1 d . . .
H21G H 1.9412 -0.7444 1.3820 0.054 Uiso 1 1 calc R . .
H21H H 2.0150 -0.6858 1.4919 0.054 Uiso 1 1 calc R . .
C22D C 2.0780(3) -0.7637(3) 1.4252(3) 0.0488(12) Uani 1 1 d . . .
H22G H 2.1316 -0.7566 1.4842 0.059 Uiso 1 1 calc R . .
H22H H 2.1077 -0.7162 1.4083 0.059 Uiso 1 1 calc R . .
C23D C 2.0409(3) -0.8626(3) 1.3490(2) 0.0409(11) Uani 1 1 d . . .
H23G H 2.0998 -0.8743 1.3439 0.049 Uiso 1 1 calc R . .
H23H H 1.9932 -0.8667 1.2889 0.049 Uiso 1 1 calc R . .
C24D C 1.9872(2) -0.9388(3) 1.3680(2) 0.0369(10) Uani 1 1 d . . .
H24G H 2.0348 -0.9350 1.4280 0.044 Uiso 1 1 calc R . .
H24H H 1.9674 -1.0020 1.3184 0.044 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 0.0033 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'
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
C6A O1A C2A 123.2(3) . . ?
C4A O3A C2A 123.1(3) . . ?
O3A C2A O1A 112.5(3) . . ?
O3A C2A C7A 108.1(3) . . ?
O1A C2A C7A 109.4(3) . . ?
O3A C2A C8A 107.3(3) . . ?
O1A C2A C8A 106.5(3) . . ?
C7A C2A C8A 113.2(3) . . ?
O9A C4A O3A 118.5(3) . . ?
O9A C4A C5A 124.1(3) . . ?
O3A C4A C5A 117.2(3) . . ?
C6A C5A C4A 113.6(3) . . ?
C6A C5A C11A 113.0(3) . . ?
C4A C5A C11A 110.4(3) . . ?
C6A C5A H1 106.4 . . ?
C4A C5A H1 106.4 . . ?
C11A C5A H1 106.4 . . ?
O10A C6A O1A 119.2(4) . . ?
O10A C6A C5A 123.7(3) . . ?
O1A C6A C5A 116.9(3) . . ?
C2A C7A H2 109.5 . . ?
C2A C7A H3 109.5 . . ?
H2 C7A H3 109.5 . . ?
C2A C7A H4 109.5 . . ?
H2 C7A H4 109.5 . . ?
H3 C7A H4 109.5 . . ?
C2A C8A H5 109.5 . . ?
C2A C8A H6 109.5 . . ?
H5 C8A H6 109.5 . . ?
C2A C8A H7 109.5 . . ?
H5 C8A H7 109.5 . . ?
H6 C8A H7 109.5 . . ?
C24A C11A C12A 114.4(3) . . ?
C24A C11A C20A 103.7(3) . . ?
C12A C11A C20A 111.6(3) . . ?
C24A C11A C5A 110.8(3) . . ?
C12A C11A C5A 109.9(2) . . ?
C20A C11A C5A 106.0(2) . . ?
C13A C12A C17A 116.3(3) . . ?
C13A C12A C11A 117.3(3) . . ?
C17A C12A C11A 126.3(3) . . ?
C14A C13A C12A 124.0(4) . . ?
C14A C13A H13A 118.0 . . ?
C12A C13A H13A 118.0 . . ?
C15A C14A C13A 119.2(4) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A C14A 118.2(4) . . ?
C16A C15A H15A 120.9 . . ?
C14A C15A H15A 120.9 . . ?
C15A C16A C17A 123.6(4) . . ?
C15A C16A H16A 118.2 . . ?
C17A C16A H16A 118.2 . . ?
C16A C17A C12A 118.6(4) . . ?
C16A C17A C18A 112.7(3) . . ?
C12A C17A C18A 128.6(3) . . ?
C17A C18A C19A 113.0(4) . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18A 109.0 . . ?
C17A C18A H18B 109.0 . . ?
C19A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C11A 113.7(3) . . ?
C21A C20A H20A 108.8 . . ?
C11A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C11A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C22A C21A C20A 111.1(4) . . ?
C22A C21A H21A 109.4 . . ?
C20A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
C23A C22A C21A 110.1(3) . . ?
C23A C22A H22A 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C23A C22A H22B 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.2 . . ?
C22A C23A C24A 111.6(3) . . ?
C22A C23A H23A 109.3 . . ?
C24A C23A H23A 109.3 . . ?
C22A C23A H23B 109.3 . . ?
C24A C23A H23B 109.3 . . ?
H23A C23A H23B 108.0 . . ?
C23A C24A C11A 111.4(3) . . ?
C23A C24A H24A 109.4 . . ?
C11A C24A H24A 109.4 . . ?
C23A C24A H24B 109.4 . . ?
C11A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C6B O1B C2B 124.2(3) . . ?
C4B O3B C2B 125.4(3) . . ?
O3B C2B O1B 112.3(3) . . ?
O3B C2B C8B 107.1(3) . . ?
O1B C2B C8B 108.0(3) . . ?
O3B C2B C7B 108.4(3) . . ?
O1B C2B C7B 107.3(3) . . ?
C8B C2B C7B 113.8(3) . . ?
O9B C4B O3B 118.4(3) . . ?
O9B C4B C5B 123.4(3) . . ?
O3B C4B C5B 118.1(3) . . ?
C6B C5B C4B 113.1(3) . . ?
C6B C5B C11B 113.4(3) . . ?
C4B C5B C11B 111.6(3) . . ?
C6B C5B H8 106.0 . . ?
C4B C5B H8 106.0 . . ?
C11B C5B H8 106.0 . . ?
O10B C6B O1B 117.8(4) . . ?
O10B C6B C5B 124.1(3) . . ?
O1B C6B C5B 118.0(3) . . ?
C2B C7B H9 109.5 . . ?
C2B C7B H10 109.5 . . ?
H9 C7B H10 109.5 . . ?
C2B C7B H11 109.5 . . ?
H9 C7B H11 109.5 . . ?
H10 C7B H11 109.5 . . ?
C2B C8B H12 109.5 . . ?
C2B C8B H13 109.5 . . ?
H12 C8B H13 109.5 . . ?
C2B C8B H14 109.5 . . ?
H12 C8B H14 109.5 . . ?
H13 C8B H14 109.5 . . ?
C24B C11B C20B 105.3(3) . . ?
C24B C11B C12B 115.2(3) . . ?
C20B C11B C12B 109.7(3) . . ?
C24B C11B C5B 109.6(3) . . ?
C20B C11B C5B 106.7(3) . . ?
C12B C11B C5B 109.9(3) . . ?
C17B C12B C13B 115.0(3) . . ?
C17B C12B C11B 127.3(4) . . ?
C13B C12B C11B 117.6(3) . . ?
C14B C13B C12B 123.8(4) . . ?
C14B C13B H13B 118.1 . . ?
C12B C13B H13B 118.1 . . ?
C15B C14B C13B 119.6(4) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 119.0(4) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C17B C16B C15B 120.7(4) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C16B C17B C12B 121.8(4) . . ?
C16B C17B C18B 110.8(4) . . ?
C12B C17B C18B 127.3(4) . . ?
C19B C18B C17B 115.7(4) . . ?
C19B C18B H18C 108.4 . . ?
C17B C18B H18C 108.4 . . ?
C19B C18B H18D 108.4 . . ?
C17B C18B H18D 108.4 . . ?
H18C C18B H18D 107.4 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C11B 113.2(3) . . ?
C21B C20B H20C 108.9 . . ?
C11B C20B H20C 108.9 . . ?
C21B C20B H20D 108.9 . . ?
C11B C20B H20D 108.9 . . ?
H20C C20B H20D 107.8 . . ?
C22B C21B C20B 111.8(4) . . ?
C22B C21B H21C 109.3 . . ?
C20B C21B H21C 109.3 . . ?
C22B C21B H21D 109.3 . . ?
C20B C21B H21D 109.3 . . ?
H21C C21B H21D 107.9 . . ?
C21B C22B C23B 108.8(3) . . ?
C21B C22B H22C 109.9 . . ?
C23B C22B H22C 109.9 . . ?
C21B C22B H22D 109.9 . . ?
C23B C22B H22D 109.9 . . ?
H22C C22B H22D 108.3 . . ?
C24B C23B C22B 111.2(4) . . ?
C24B C23B H23C 109.4 . . ?
C22B C23B H23C 109.4 . . ?
C24B C23B H23D 109.4 . . ?
C22B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C11B C24B C23B 112.8(3) . . ?
C11B C24B H24C 109.0 . . ?
C23B C24B H24C 109.0 . . ?
C11B C24B H24D 109.0 . . ?
C23B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C6C O1C C2C 123.6(3) . . ?
C4C O3C C2C 124.5(3) . . ?
O3C C2C O1C 113.3(3) . . ?
O3C C2C C7C 107.9(3) . . ?
O1C C2C C7C 108.0(3) . . ?
O3C C2C C8C 106.6(3) . . ?
O1C C2C C8C 106.8(3) . . ?
C7C C2C C8C 114.2(3) . . ?
O9C C4C O3C 117.9(3) . . ?
O9C C4C C5C 123.9(3) . . ?
O3C C4C C5C 118.2(3) . . ?
C6C C5C C4C 113.4(3) . . ?
C6C C5C C11C 113.1(3) . . ?
C4C C5C C11C 111.5(3) . . ?
C6C C5C H15 106.1 . . ?
C4C C5C H15 106.1 . . ?
C11C C5C H15 106.1 . . ?
O10C C6C O1C 118.0(4) . . ?
O10C C6C C5C 124.0(3) . . ?
O1C C6C C5C 117.8(3) . . ?
C2C C7C H16 109.5 . . ?
C2C C7C H17 109.5 . . ?
H16 C7C H17 109.5 . . ?
C2C C7C H18 109.5 . . ?
H16 C7C H18 109.5 . . ?
H17 C7C H18 109.5 . . ?
C2C C8C H19 109.5 . . ?
C2C C8C H20 109.5 . . ?
H19 C8C H20 109.5 . . ?
C2C C8C H21 109.5 . . ?
H19 C8C H21 109.5 . . ?
H20 C8C H21 109.5 . . ?
C24C C11C C20C 103.4(3) . . ?
C24C C11C C12C 117.1(3) . . ?
C20C C11C C12C 109.6(3) . . ?
C24C C11C C5C 108.7(3) . . ?
C20C C11C C5C 107.5(3) . . ?
C12C C11C C5C 110.1(3) . . ?
C17C C12C C13C 116.2(3) . . ?
C17C C12C C11C 127.1(4) . . ?
C13C C12C C11C 116.6(3) . . ?
C14C C13C C12C 124.1(4) . . ?
C14C C13C H13C 118.0 . . ?
C12C C13C H13C 118.0 . . ?
C15C C14C C13C 117.5(4) . . ?
C15C C14C H14C 121.2 . . ?
C13C C14C H14C 121.2 . . ?
C14C C15C C16C 120.1(4) . . ?
C14C C15C H15C 119.9 . . ?
C16C C15C H15C 119.9 . . ?
C17C C16C C15C 121.0(4) . . ?
C17C C16C H16C 119.5 . . ?
C15C C16C H16C 119.5 . . ?
C16C C17C C12C 121.0(4) . . ?
C16C C17C C18C 114.9(4) . . ?
C12C C17C C18C 124.0(3) . . ?
C19C C18C C17C 116.1(3) . . ?
C19C C18C H18E 108.3 . . ?
C17C C18C H18E 108.3 . . ?
C19C C18C H18F 108.3 . . ?
C17C C18C H18F 108.3 . . ?
H18E C18C H18F 107.4 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C21C C20C C11C 112.0(3) . . ?
C21C C20C H20E 109.2 . . ?
C11C C20C H20E 109.2 . . ?
C21C C20C H20F 109.2 . . ?
C11C C20C H20F 109.2 . . ?
H20E C20C H20F 107.9 . . ?
C22C C21C C20C 112.4(3) . . ?
C22C C21C H21E 109.1 . . ?
C20C C21C H21E 109.1 . . ?
C22C C21C H21F 109.1 . . ?
C20C C21C H21F 109.1 . . ?
H21E C21C H21F 107.8 . . ?
C21C C22C C23C 109.4(3) . . ?
C21C C22C H22E 109.8 . . ?
C23C C22C H22E 109.8 . . ?
C21C C22C H22F 109.8 . . ?
C23C C22C H22F 109.8 . . ?
H22E C22C H22F 108.2 . . ?
C22C C23C C24C 111.7(3) . . ?
C22C C23C H23E 109.3 . . ?
C24C C23C H23E 109.3 . . ?
C22C C23C H23F 109.3 . . ?
C24C C23C H23F 109.3 . . ?
H23E C23C H23F 107.9 . . ?
C23C C24C C11C 112.9(3) . . ?
C23C C24C H24E 109.0 . . ?
C11C C24C H24E 109.0 . . ?
C23C C24C H24F 109.0 . . ?
C11C C24C H24F 109.0 . . ?
H24E C24C H24F 107.8 . . ?
C6D O1D C2D 121.9(3) . . ?
C4D O3D C2D 122.5(3) . . ?
O3D C2D O1D 112.1(3) . . ?
O3D C2D C7D 108.5(3) . . ?
O1D C2D C7D 108.4(3) . . ?
O3D C2D C8D 107.6(3) . . ?
O1D C2D C8D 106.5(3) . . ?
C7D C2D C8D 113.8(3) . . ?
O9D C4D O3D 118.4(3) . . ?
O9D C4D C5D 123.9(3) . . ?
O3D C4D C5D 117.6(3) . . ?
C6D C5D C4D 113.0(3) . . ?
C6D C5D C11D 112.6(3) . . ?
C4D C5D C11D 109.9(3) . . ?
C6D C5D H22 107.0 . . ?
C4D C5D H22 107.0 . . ?
C11D C5D H22 107.0 . . ?
O10 C6D O1D 118.6(4) . . ?
O10 C6D C5D 123.7(3) . . ?
O1D C6D C5D 117.5(3) . . ?
C2D C7D H23 109.5 . . ?
C2D C7D H24 109.5 . . ?
H23 C7D H24 109.5 . . ?
C2D C7D H25 109.5 . . ?
H23 C7D H25 109.5 . . ?
H24 C7D H25 109.5 . . ?
C2D C8D H26 109.5 . . ?
C2D C8D H27 109.5 . . ?
H26 C8D H27 109.5 . . ?
C2D C8D H28 109.5 . . ?
H26 C8D H28 109.5 . . ?
H27 C8D H28 109.5 . . ?
C24D C11D C12D 114.3(3) . . ?
C24D C11D C20D 104.3(3) . . ?
C12D C11D C20D 112.1(3) . . ?
C24D C11D C5D 109.9(3) . . ?
C12D C11D C5D 110.1(2) . . ?
C20D C11D C5D 105.6(2) . . ?
C13D C12D C17D 117.3(3) . . ?
C13D C12D C11D 116.5(3) . . ?
C17D C12D C11D 126.2(3) . . ?
C14D C13D C12D 123.1(3) . . ?
C14D C13D H13D 118.4 . . ?
C12D C13D H13D 118.4 . . ?
C15D C14D C13D 119.6(4) . . ?
C15D C14D H14D 120.2 . . ?
C13D C14D H14D 120.2 . . ?
C16D C15D C14D 118.3(4) . . ?
C16D C15D H15D 120.9 . . ?
C14D C15D H15D 120.9 . . ?
C15D C16D C17D 123.8(4) . . ?
C15D C16D H16D 118.1 . . ?
C17D C16D H16D 118.1 . . ?
C12D C17D C16D 117.9(4) . . ?
C12D C17D C18D 129.3(3) . . ?
C16D C17D C18D 112.8(3) . . ?
C19D C18D C17D 113.3(3) . . ?
C19D C18D H18G 108.9 . . ?
C17D C18D H18G 108.9 . . ?
C19D C18D H18H 108.9 . . ?
C17D C18D H18H 108.9 . . ?
H18G C18D H18H 107.7 . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C21D C20D C11D 113.2(3) . . ?
C21D C20D H20G 108.9 . . ?
C11D C20D H20G 108.9 . . ?
C21D C20D H20H 108.9 . . ?
C11D C20D H20H 108.9 . . ?
H20G C20D H20H 107.8 . . ?
C22D C21D C20D 112.1(4) . . ?
C22D C21D H21G 109.2 . . ?
C20D C21D H21G 109.2 . . ?
C22D C21D H21H 109.2 . . ?
C20D C21D H21H 109.2 . . ?
H21G C21D H21H 107.9 . . ?
C21D C22D C23D 109.5(3) . . ?
C21D C22D H22G 109.8 . . ?
C23D C22D H22G 109.8 . . ?
C21D C22D H22H 109.8 . . ?
C23D C22D H22H 109.8 . . ?
H22G C22D H22H 108.2 . . ?
C22D C23D C24D 112.1(3) . . ?
C22D C23D H23G 109.2 . . ?
C24D C23D H23G 109.2 . . ?
C22D C23D H23H 109.2 . . ?
C24D C23D H23H 109.2 . . ?
H23G C23D H23H 107.9 . . ?
C23D C24D C11D 110.9(3) . . ?
C23D C24D H24G 109.5 . . ?
C11D C24D H24G 109.5 . . ?
C23D C24D H24H 109.5 . . ?
C11D C24D H24H 109.5 . . ?
H24G C24D H24H 108.0 . . ?
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 C6A 1.356(4) . ?
O1A C2A 1.448(4) . ?
O3A C4A 1.354(4) . ?
O3A C2A 1.431(4) . ?
O9A C4A 1.199(4) . ?
O10A C6A 1.194(4) . ?
C2A C7A 1.502(5) . ?
C2A C8A 1.503(5) . ?
C4A C5A 1.509(5) . ?
C5A C6A 1.501(5) . ?
C5A C11A 1.599(5) . ?
C5A H1 1.0000 . ?
C7A H2 0.9800 . ?
C7A H3 0.9800 . ?
C7A H4 0.9800 . ?
C8A H5 0.9800 . ?
C8A H6 0.9800 . ?
C8A H7 0.9800 . ?
C11A C24A 1.551(5) . ?
C11A C12A 1.552(4) . ?
C11A C20A 1.559(5) . ?
C12A C13A 1.393(5) . ?
C12A C17A 1.417(5) . ?
C13A C14A 1.388(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.377(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.375(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.398(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.535(5) . ?
C18A C19A 1.539(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.528(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.515(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.512(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.525(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
O1B C6B 1.347(4) . ?
O1B C2B 1.449(4) . ?
O3B C4B 1.335(4) . ?
O3B C2B 1.437(5) . ?
O9B C4B 1.206(4) . ?
O10B C6B 1.205(4) . ?
C2B C8B 1.489(5) . ?
C2B C7B 1.496(5) . ?
C4B C5B 1.506(5) . ?
C5B C6B 1.499(5) . ?
C5B C11B 1.599(4) . ?
C5B H8 1.0000 . ?
C7B H9 0.9800 . ?
C7B H10 0.9800 . ?
C7B H11 0.9800 . ?
C8B H12 0.9800 . ?
C8B H13 0.9800 . ?
C8B H14 0.9800 . ?
C11B C24B 1.528(5) . ?
C11B C20B 1.539(5) . ?
C11B C12B 1.578(4) . ?
C12B C17B 1.390(5) . ?
C12B C13B 1.401(5) . ?
C13B C14B 1.378(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.355(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.397(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.381(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.542(6) . ?
C18B C19B 1.469(6) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.531(5) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.499(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.538(7) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.532(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
O1C C6C 1.344(4) . ?
O1C C2C 1.441(4) . ?
O3C C4C 1.354(4) . ?
O3C C2C 1.438(5) . ?
O9C C4C 1.207(4) . ?
O10C C6C 1.205(4) . ?
C2C C7C 1.500(5) . ?
C2C C8C 1.501(5) . ?
C4C C5C 1.502(5) . ?
C5C C6C 1.498(5) . ?
C5C C11C 1.605(4) . ?
C5C H15 1.0000 . ?
C7C H16 0.9800 . ?
C7C H17 0.9800 . ?
C7C H18 0.9800 . ?
C8C H19 0.9800 . ?
C8C H20 0.9800 . ?
C8C H21 0.9800 . ?
C11C C24C 1.534(5) . ?
C11C C20C 1.560(5) . ?
C11C C12C 1.568(4) . ?
C12C C17C 1.402(5) . ?
C12C C13C 1.413(5) . ?
C13C C14C 1.388(5) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.373(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.423(6) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.360(5) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.567(6) . ?
C18C C19C 1.466(6) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C C21C 1.525(5) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.495(5) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C C23C 1.518(6) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.531(5) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
O1D C6D 1.361(4) . ?
O1D C2D 1.441(4) . ?
O3D C4D 1.348(4) . ?
O3D C2D 1.435(5) . ?
O9D C4D 1.202(4) . ?
O10 C6D 1.204(4) . ?
C2D C7D 1.501(5) . ?
C2D C8D 1.502(5) . ?
C4D C5D 1.516(5) . ?
C5D C6D 1.494(5) . ?
C5D C11D 1.606(5) . ?
C5D H22 1.0000 . ?
C7D H23 0.9800 . ?
C7D H24 0.9800 . ?
C7D H25 0.9800 . ?
C8D H26 0.9800 . ?
C8D H27 0.9800 . ?
C8D H28 0.9800 . ?
C11D C24D 1.550(5) . ?
C11D C12D 1.556(4) . ?
C11D C20D 1.566(5) . ?
C12D C13D 1.395(5) . ?
C12D C17D 1.408(5) . ?
C13D C14D 1.388(5) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.376(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.364(6) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.410(5) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.530(5) . ?
C18D C19D 1.524(5) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D C21D 1.523(5) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.517(5) . ?
C21D H21G 0.9900 . ?
C21D H21H 0.9900 . ?
C22D C23D 1.521(5) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C23D C24D 1.529(5) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D H24G 0.9900 . ?
C24D H24H 0.9900 . ?
