#------------------------------------------------------------------------------
#$Date: 2023-01-21 10:31:02 +0200 (Sat, 21 Jan 2023) $
#$Revision: 280491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106518.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_8106518
loop_
_publ_author_name
'Samipillai, Marivel'
'Govender, Thavendran'
'Kruger, Hendrik G.'
'Maguire, Glenn E. M.'
_publ_section_title
;
 Crystal structure of
 4,10,16,22-tetrahydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetraethylphenylresorcin[4]arene
 -- ethyl acetate (1/1), C68H72O10
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              305
_journal_page_last               307
_journal_paper_doi               10.1515/ncrs-2016-0253
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         (C64H64O8),(C4H8O2)
_chemical_formula_sum            'C68 H72 O10'
_chemical_formula_weight         1049.25
_chemical_name_common            tetraethylphenylresorcin[4]arene
_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   mixed
_cell_angle_alpha                96.023(2)
_cell_angle_beta                 104.5370(10)
_cell_angle_gamma                105.6250(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3619(4)
_cell_length_b                   13.9234(4)
_cell_length_c                   16.6975(5)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.39
_cell_volume                     2845.85(15)
_computing_cell_refinement
'SAINT (Bruker AXS Inc., Madison, WI, USA, 2006)[7]'
_computing_data_collection
'SAINT (Bruker AXS Inc., Madison, WI, USA, 2006)[7]'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)[8]'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)[11,12]'
_computing_publication_material  'ORTEP-3 [13]'
_computing_structure_refinement  'SHELXS-2014 (Sheldrick, 2014)[10]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[9]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0491
_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)+(0.0522P)²+0.8978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9788
_reflns_number_total             14044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0253_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106518
_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_min   0.980
_shelx_estimated_absorpt_t_max   0.987
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 0.91937(9) 1.23643(8) 0.92971(8) 0.0391(3) Uani 1 1 d . . . . .
H1A H 0.9059(15) 1.2418(14) 0.8792(13) 0.045(6) Uiso 1 1 d . . . . .
O2 O 0.90884(8) 0.98214(8) 1.09920(6) 0.0322(2) Uani 1 1 d . . . . .
O3 O 0.84596(11) 0.77134(10) 1.11962(7) 0.0435(3) Uani 1 1 d . . . . .
H3A H 0.8514(19) 0.8331(19) 1.1237(15) 0.074(8) Uiso 1 1 d . . . . .
O4 O 0.84946(9) 0.52538(8) 0.90003(7) 0.0396(3) Uani 1 1 d . . . . .
O5 O 0.93763(9) 0.58736(9) 0.76986(9) 0.0434(3) Uani 1 1 d . . . . .
H5A H 0.9036(18) 0.5679(16) 0.8059(14) 0.061(6) Uiso 1 1 d . . . . .
O6 O 0.96850(9) 0.81848(9) 0.57909(7) 0.0383(3) Uani 1 1 d . . . . .
O7 O 0.96123(9) 1.02217(9) 0.57204(7) 0.0391(3) Uani 1 1 d . . . . .
H7A H 0.9582(18) 0.9592(18) 0.5642(14) 0.066(7) Uiso 1 1 d . . . . .
O8 O 0.89459(8) 1.25633(7) 0.76537(7) 0.0324(2) Uani 1 1 d . . . . .
O9 O 0.33836(10) 0.80846(10) 0.61823(8) 0.0476(3) Uani 1 1 d . . . . .
O10 O 0.49369(12) 0.79104(11) 0.69447(9) 0.0628(4) Uani 1 1 d . . . . .
C1 C 0.86684(11) 1.14147(10) 0.93915(9) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.91469(11) 1.11144(11) 1.01215(9) 0.0283(3) Uani 1 1 d . . . . .
H2 H 0.9814 1.1546 1.0499 0.034 Uiso 1 1 calc R U . . .
C3 C 0.86508(11) 1.01878(11) 1.02969(9) 0.0261(3) Uani 1 1 d . . . . .
C4 C 0.76470(11) 0.95607(10) 0.97605(9) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.72193(11) 0.98694(10) 0.90206(9) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.6557 0.9435 0.8640 0.029 Uiso 1 1 calc R U . . .
C6 C 0.77129(11) 1.07875(10) 0.88072(8) 0.0227(3) Uani 1 1 d . . . . .
C7 C 1.01434(12) 1.04165(13) 1.15312(10) 0.0375(4) Uani 1 1 d . . . . .
H7E H 1.0661 1.0534 1.1201 0.056 Uiso 1 1 calc R U . . .
H7B H 1.0382 1.0052 1.1977 0.056 Uiso 1 1 calc R U . . .
H7C H 1.0107 1.1069 1.1784 0.056 Uiso 1 1 calc R U . . .
C8 C 0.70781(11) 0.85776(10) 0.99985(9) 0.0256(3) Uani 1 1 d . . . . .
H8 H 0.7254 0.8702 1.0626 0.031 Uiso 1 1 calc R U . . .
C9 C 0.75139(11) 0.77217(10) 0.97531(9) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.81269(12) 0.73128(11) 1.03478(9) 0.0299(3) Uani 1 1 d . . . . .
C11 C 0.84261(12) 0.64740(11) 1.01086(10) 0.0318(3) Uani 1 1 d . . . . .
H11 H 0.8821 0.6188 1.0523 0.038 Uiso 1 1 calc R U . . .
C12 C 0.81488(12) 0.60556(11) 0.92673(10) 0.0298(3) Uani 1 1 d . . . . .
C13 C 0.75641(11) 0.64531(10) 0.86443(9) 0.0261(3) Uani 1 1 d . . . . .
C14 C 0.72706(11) 0.72900(10) 0.89104(9) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.6884 0.7581 0.8496 0.031 Uiso 1 1 calc R U . . .
C15A C 0.9061(5) 0.4813(4) 0.9594(3) 0.0704(9) Uani 0.451(3) 1 d . . P A 2
H15A H 0.9245 0.4263 0.9307 0.106 Uiso 0.451(3) 1 calc R U P A 2
H15B H 0.9729 0.5326 0.9948 0.106 Uiso 0.451(3) 1 calc R U P A 2
H15C H 0.8608 0.4538 0.9947 0.106 Uiso 0.451(3) 1 calc R U P A 2
C15B C 0.7928(4) 0.4285(3) 0.9143(3) 0.0704(9) Uani 0.549(3) 1 d . . P A 1
H15D H 0.8222 0.3768 0.8937 0.106 Uiso 0.549(3) 1 calc R U P A 1
H15E H 0.8021 0.4316 0.9747 0.106 Uiso 0.549(3) 1 calc R U P A 1
H15F H 0.7153 0.4110 0.8842 0.106 Uiso 0.549(3) 1 calc R U P A 1
C16 C 0.72356(11) 0.59765(10) 0.77176(9) 0.0263(3) Uani 1 1 d . . . . .
H16 H 0.7404 0.5318 0.7699 0.032 Uiso 1 1 calc R U . . .
C17 C 0.79203(11) 0.66064(10) 0.72429(9) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.89296(12) 0.65011(11) 0.72465(10) 0.0313(3) Uani 1 1 d . . . . .
C19 C 0.95311(12) 0.70120(12) 0.67681(10) 0.0339(3) Uani 1 1 d . . . . .
H19 H 1.0212 0.6922 0.6771 0.041 Uiso 1 1 calc R U . . .
C20 C 0.91342(11) 0.76541(11) 0.62861(9) 0.0290(3) Uani 1 1 d . . . . .
C21 C 0.81489(11) 0.78190(10) 0.62902(9) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.75717(11) 0.72868(10) 0.67735(9) 0.0244(3) Uani 1 1 d . . . . .
H22 H 0.6902 0.7393 0.6785 0.029 Uiso 1 1 calc R U . . .
C23 C 1.05442(14) 0.78701(15) 0.55988(12) 0.0469(4) Uani 1 1 d . . . . .
H23A H 1.1148 0.8008 0.6113 0.070 Uiso 1 1 calc R U . . .
H23B H 1.0794 0.8245 0.5185 0.070 Uiso 1 1 calc R U . . .
H23C H 1.0280 0.7141 0.5366 0.070 Uiso 1 1 calc R U . . .
C24 C 0.77342(11) 0.85501(10) 0.57810(9) 0.0246(3) Uani 1 1 d . . . . .
H24 H 0.8074 0.8595 0.5311 0.030 Uiso 1 1 calc R U . . .
C25 C 0.81119(11) 0.96163(10) 0.63087(8) 0.0234(3) Uani 1 1 d . . . . .
C26 C 0.89993(11) 1.03719(11) 0.62407(9) 0.0275(3) Uani 1 1 d . . . . .
C27 C 0.92926(12) 1.13528(11) 0.66881(9) 0.0295(3) Uani 1 1 d . . . . .
H27 H 0.9895 1.1861 0.6632 0.035 Uiso 1 1 calc R U . . .
C28 C 0.87112(11) 1.15905(10) 0.72134(9) 0.0259(3) Uani 1 1 d . . . . .
C29 C 0.78499(10) 1.08496(10) 0.73407(8) 0.0227(3) Uani 1 1 d . . . . .
C30 C 0.75787(11) 0.98787(10) 0.68785(8) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.6997 0.9363 0.6954 0.028 Uiso 1 1 calc R U . . .
C31 C 0.97985(13) 1.33527(11) 0.75274(12) 0.0393(4) Uani 1 1 d . . . . .
H31A H 1.0489 1.3208 0.7719 0.059 Uiso 1 1 calc R U . . .
H31B H 0.9848 1.4003 0.7849 0.059 Uiso 1 1 calc R U . . .
H31C H 0.9643 1.3388 0.6927 0.059 Uiso 1 1 calc R U . . .
C32 C 0.72592(11) 1.10954(10) 0.79700(9) 0.0235(3) Uani 1 1 d . . . . .
H32 H 0.7436 1.1851 0.8088 0.028 Uiso 1 1 calc R U . . .
C33 C 0.58314(11) 0.82480(11) 0.96450(9) 0.0287(3) Uani 1 1 d . . . . .
H33A H 0.5574 0.8842 0.9740 0.034 Uiso 1 1 calc R U . . .
H33B H 0.5620 0.8000 0.9030 0.034 Uiso 1 1 calc R U . . .
C34 C 0.52837(12) 0.74089(12) 1.00613(10) 0.0348(3) Uani 1 1 d . . . . .
H34A H 0.5667 0.6890 1.0087 0.042 Uiso 1 1 calc R U . . .
H34B H 0.5354 0.7704 1.0646 0.042 Uiso 1 1 calc R U . . .
C35 C 0.40979(12) 0.69030(12) 0.95989(9) 0.0316(3) Uani 1 1 d . . . . .
C36 C 0.37371(13) 0.59108(12) 0.91638(11) 0.0400(4) Uani 1 1 d . . . . .
H36 H 0.4237 0.5534 0.9192 0.048 Uiso 1 1 calc R U . . .
C37 C 0.26657(15) 0.54574(14) 0.86901(13) 0.0490(5) Uani 1 1 d . . . . .
H37 H 0.2437 0.4776 0.8398 0.059 Uiso 1 1 calc R U . . .
C38 C 0.19341(14) 0.59907(15) 0.86424(12) 0.0482(4) Uani 1 1 d . . . . .
H38 H 0.1202 0.5686 0.8306 0.058 Uiso 1 1 calc R U . . .
C39 C 0.22620(14) 0.69685(14) 0.90837(12) 0.0441(4) Uani 1 1 d . . . . .
H39 H 0.1750 0.7331 0.9066 0.053 Uiso 1 1 calc R U . . .
C40 C 0.33368(13) 0.74250(13) 0.95541(10) 0.0373(4) Uani 1 1 d . . . . .
H40 H 0.3558 0.8103 0.9850 0.045 Uiso 1 1 calc R U . . .
C41 C 0.60041(11) 0.57045(11) 0.73049(9) 0.0278(3) Uani 1 1 d . . . . .
H41A H 0.5783 0.6327 0.7347 0.033 Uiso 1 1 calc R U . . .
H41B H 0.5827 0.5415 0.6701 0.033 Uiso 1 1 calc R U . . .
C42 C 0.53764(13) 0.49405(13) 0.77309(11) 0.0377(4) Uani 1 1 d . . . . .
H42A H 0.5720 0.4394 0.7795 0.045 Uiso 1 1 calc R U . . .
H42B H 0.5458 0.5286 0.8304 0.045 Uiso 1 1 calc R U . . .
C43 C 0.41805(13) 0.44552(12) 0.72921(10) 0.0347(3) Uani 1 1 d . . . . .
C44 C 0.35977(14) 0.48326(14) 0.66653(12) 0.0441(4) Uani 1 1 d . . . . .
H44 H 0.3954 0.5431 0.6498 0.053 Uiso 1 1 calc R U . . .
C45 C 0.24988(15) 0.43501(17) 0.62761(13) 0.0563(5) Uani 1 1 d . . . . .
H45 H 0.2111 0.4623 0.5847 0.068 Uiso 1 1 calc R U . . .
C46 C 0.19687(16) 0.34834(17) 0.65057(14) 0.0575(5) Uani 1 1 d . . . . .
H46 H 0.1220 0.3149 0.6230 0.069 Uiso 1 1 calc R U . . .
C47 C 0.25212(16) 0.31050(15) 0.71320(14) 0.0558(5) Uani 1 1 d . . . . .
H47 H 0.2154 0.2511 0.7300 0.067 Uiso 1 1 calc R U . . .
C48 C 0.36184(15) 0.35843(13) 0.75254(12) 0.0460(4) Uani 1 1 d . . . . .
H48 H 0.3994 0.3314 0.7962 0.055 Uiso 1 1 calc R U . . .
C49 C 0.64982(11) 0.81700(11) 0.53757(9) 0.0270(3) Uani 1 1 d . . . . .
H49A H 0.6134 0.8063 0.5822 0.032 Uiso 1 1 calc R U . . .
H49B H 0.6269 0.8696 0.5088 0.032 Uiso 1 1 calc R U . . .
C50 C 0.61353(12) 0.71806(12) 0.47409(10) 0.0366(4) Uani 1 1 d . . . . .
H50A H 0.6436 0.7305 0.4263 0.044 Uiso 1 1 calc R U . . .
H50B H 0.6431 0.6677 0.5012 0.044 Uiso 1 1 calc R U . . .
C51 C 0.49153(12) 0.67512(11) 0.44122(9) 0.0313(3) Uani 1 1 d . . . . .
C52 C 0.43289(14) 0.70655(14) 0.37427(11) 0.0434(4) Uani 1 1 d . . . . .
H52 H 0.4703 0.7544 0.3469 0.052 Uiso 1 1 calc R U . . .
C53 C 0.32026(15) 0.66969(16) 0.34613(12) 0.0526(5) Uani 1 1 d . . . . .
H53 H 0.2814 0.6927 0.3002 0.063 Uiso 1 1 calc R U . . .
C54 C 0.26530(15) 0.60030(15) 0.38452(13) 0.0529(5) Uani 1 1 d . . . . .
H54 H 0.1882 0.5753 0.3658 0.064 Uiso 1 1 calc R U . . .
C55 C 0.32211(16) 0.56716(16) 0.45004(14) 0.0567(5) Uani 1 1 d . . . . .
H55 H 0.2843 0.5177 0.4761 0.068 Uiso 1 1 calc R U . . .
C56 C 0.43431(15) 0.60500(14) 0.47885(11) 0.0442(4) Uani 1 1 d . . . . .
H56 H 0.4725 0.5823 0.5253 0.053 Uiso 1 1 calc R U . . .
C57 C 0.60180(11) 1.06650(11) 0.76034(9) 0.0261(3) Uani 1 1 d . . . . .
H57A H 0.5798 1.0826 0.7034 0.031 Uiso 1 1 calc R U . . .
H57B H 0.5796 0.9917 0.7548 0.031 Uiso 1 1 calc R U . . .
C58 C 0.54344(12) 1.11005(13) 0.81572(11) 0.0385(4) Uani 1 1 d . . . . .
H58A H 0.5725 1.1009 0.8741 0.046 Uiso 1 1 calc R U . . .
H58B H 0.5602 1.1839 0.8162 0.046 Uiso 1 1 calc R U . . .
C59 C 0.42179(12) 1.06265(12) 0.78820(10) 0.0337(3) Uani 1 1 d . . . . .
C60 C 0.37130(16) 0.99363(14) 0.83050(12) 0.0468(4) Uani 1 1 d . . . . .
H60 H 0.4141 0.9744 0.8769 0.056 Uiso 1 1 calc R U . . .
C61 C 0.25937(17) 0.95209(16) 0.80630(15) 0.0594(6) Uani 1 1 d . . . . .
H61 H 0.2262 0.9053 0.8366 0.071 Uiso 1 1 calc R U . . .
C62 C 0.19631(15) 0.97776(16) 0.73947(15) 0.0574(5) Uani 1 1 d . . . . .
H62 H 0.1195 0.9492 0.7233 0.069 Uiso 1 1 calc R U . . .
C63 C 0.24392(16) 1.04426(18) 0.69630(15) 0.0623(6) Uani 1 1 d . . . . .
H63 H 0.2004 1.0620 0.6494 0.075 Uiso 1 1 calc R U . . .
C64 C 0.35617(14) 1.08665(15) 0.72042(13) 0.0519(5) Uani 1 1 d . . . . .
H64 H 0.3884 1.1332 0.6895 0.062 Uiso 1 1 calc R U . . .
C65 C 0.3196(2) 0.8943(2) 0.50367(15) 0.0738(7) Uani 1 1 d . . . . .
H65A H 0.2590 0.8356 0.4698 0.111 Uiso 1 1 calc R U . . .
H65B H 0.3571 0.9298 0.4668 0.111 Uiso 1 1 calc R U . . .
H65C H 0.2917 0.9405 0.5338 0.111 Uiso 1 1 calc R U . . .
C66 C 0.39592(16) 0.85975(16) 0.56464(12) 0.0531(5) Uani 1 1 d . . . . .
H66A H 0.4244 0.8128 0.5348 0.064 Uiso 1 1 calc R U . . .
H66B H 0.4579 0.9185 0.5988 0.064 Uiso 1 1 calc R U . . .
C67 C 0.39751(16) 0.77719(13) 0.68086(11) 0.0438(4) Uani 1 1 d . . . . .
C68 C 0.3300(2) 0.72495(18) 0.73090(15) 0.0681(6) Uani 1 1 d . . . . .
H68A H 0.3737 0.6963 0.7724 0.102 Uiso 1 1 calc R U . . .
H68B H 0.2678 0.6703 0.6934 0.102 Uiso 1 1 calc R U . . .
H68C H 0.3040 0.7737 0.7600 0.102 Uiso 1 1 calc R U . . .
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
C1 O1 H1A 111.4(13) . .
C3 O2 C7 117.57(12) . .
C10 O3 H3A 106.6(16) . .
C12 O4 C15A 119.5(2) . .
C12 O4 C15B 115.0(2) . .
C18 O5 H5A 111.2(14) . .
C20 O6 C23 118.07(12) . .
C26 O7 H7A 109.3(15) . .
C28 O8 C31 118.12(12) . .
C67 O9 C66 116.04(14) . .
O1 C1 C2 115.29(13) . .
O1 C1 C6 122.96(13) . .
C2 C1 C6 121.74(13) . .
C3 C2 C1 119.83(13) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
O2 C3 C2 123.39(13) . .
O2 C3 C4 115.96(12) . .
C2 C3 C4 120.65(13) . .
C5 C4 C3 117.59(13) . .
C5 C4 C8 122.73(12) . .
C3 C4 C8 119.68(12) . .
C4 C5 C6 123.39(13) . .
C4 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C1 C6 C5 116.55(12) . .
C1 C6 C32 120.66(12) . .
C5 C6 C32 122.78(12) . .
O2 C7 H7E 109.5 . .
O2 C7 H7B 109.5 . .
H7E C7 H7B 109.5 . .
O2 C7 H7C 109.5 . .
H7E C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 C9 111.55(11) . .
C4 C8 C33 113.65(11) . .
C9 C8 C33 110.53(11) . .
C4 C8 H8 106.9 . .
C9 C8 H8 106.9 . .
C33 C8 H8 106.9 . .
C14 C9 C10 117.32(13) . .
C14 C9 C8 120.16(12) . .
C10 C9 C8 122.48(13) . .
O3 C10 C11 116.79(13) . .
O3 C10 C9 122.17(14) . .
C11 C10 C9 121.04(14) . .
C12 C11 C10 119.73(13) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 O4 121.28(13) . .
C11 C12 C13 121.58(13) . .
O4 C12 C13 117.03(13) . .
C14 C13 C12 116.94(13) . .
C14 C13 C16 121.47(12) . .
C12 C13 C16 121.56(12) . .
C13 C14 C9 123.30(13) . .
C13 C14 H14 118.4 . .
C9 C14 H14 118.4 . .
O4 C15A H15A 109.5 . .
O4 C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
O4 C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
O4 C15B H15D 109.5 . .
O4 C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
O4 C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C17 C16 C13 111.97(11) . .
C17 C16 C41 113.87(11) . .
C13 C16 C41 112.00(11) . .
C17 C16 H16 106.1 . .
C13 C16 H16 106.1 . .
C41 C16 H16 106.1 . .
C22 C17 C18 117.00(13) . .
C22 C17 C16 122.60(12) . .
C18 C17 C16 120.39(12) . .
O5 C18 C19 115.93(13) . .
O5 C18 C17 122.74(14) . .
C19 C18 C17 121.31(13) . .
C20 C19 C18 119.68(13) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
O6 C20 C19 122.96(13) . .
O6 C20 C21 115.88(12) . .
C19 C20 C21 121.14(13) . .
C22 C21 C20 117.15(13) . .
C22 C21 C24 121.94(12) . .
C20 C21 C24 120.91(12) . .
C21 C22 C17 123.62(13) . .
C21 C22 H22 118.2 . .
C17 C22 H22 118.2 . .
O6 C23 H23A 109.5 . .
O6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 C25 111.03(11) . .
C21 C24 C49 112.76(11) . .
C25 C24 C49 111.97(11) . .
C21 C24 H24 106.9 . .
C25 C24 H24 106.9 . .
C49 C24 H24 106.9 . .
C26 C25 C30 117.07(13) . .
C26 C25 C24 121.57(12) . .
C30 C25 C24 121.36(12) . .
O7 C26 C27 115.51(13) . .
O7 C26 C25 123.64(13) . .
C27 C26 C25 120.81(13) . .
C28 C27 C26 120.14(13) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 O8 122.58(12) . .
C27 C28 C29 121.46(13) . .
O8 C28 C29 115.96(12) . .
C30 C29 C28 116.56(12) . .
C30 C29 C32 121.93(12) . .
C28 C29 C32 121.49(12) . .
C29 C30 C25 123.80(12) . .
C29 C30 H30 118.1 . .
C25 C30 H30 118.1 . .
O8 C31 H31A 109.5 . .
O8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 C6 110.29(10) . .
C29 C32 C57 112.30(11) . .
C6 C32 C57 114.14(11) . .
C29 C32 H32 106.5 . .
C6 C32 H32 106.5 . .
C57 C32 H32 106.5 . .
C34 C33 C8 111.73(12) . .
C34 C33 H33A 109.3 . .
C8 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C8 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
C35 C34 C33 112.91(12) . .
C35 C34 H34A 109.0 . .
C33 C34 H34A 109.0 . .
C35 C34 H34B 109.0 . .
C33 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
C36 C35 C40 117.56(15) . .
C36 C35 C34 120.74(14) . .
C40 C35 C34 121.62(14) . .
C37 C36 C35 121.51(16) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 119.99(17) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 119.83(17) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C38 C39 C40 120.16(16) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 120.92(16) . .
C39 C40 H40 119.5 . .
C35 C40 H40 119.5 . .
C42 C41 C16 110.91(12) . .
C42 C41 H41A 109.5 . .
C16 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C16 C41 H41B 109.5 . .
H41A C41 H41B 108.0 . .
C43 C42 C41 116.57(13) . .
C43 C42 H42A 108.1 . .
C41 C42 H42A 108.1 . .
C43 C42 H42B 108.1 . .
C41 C42 H42B 108.1 . .
H42A C42 H42B 107.3 . .
C44 C43 C48 117.36(16) . .
C44 C43 C42 123.34(14) . .
C48 C43 C42 119.30(15) . .
C43 C44 C45 121.00(17) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C46 C45 C44 120.54(19) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C47 C46 C45 119.60(18) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.19(17) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 121.30(18) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
C50 C49 C24 112.22(11) . .
C50 C49 H49A 109.2 . .
C24 C49 H49A 109.2 . .
C50 C49 H49B 109.2 . .
C24 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
C51 C50 C49 112.11(12) . .
C51 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
C51 C50 H50B 109.2 . .
C49 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C56 C51 C52 117.59(15) . .
C56 C51 C50 120.93(14) . .
C52 C51 C50 121.45(15) . .
C51 C52 C53 121.33(17) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C54 C53 C52 120.02(17) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 119.45(17) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C56 120.51(18) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C51 C56 C55 121.09(17) . .
C51 C56 H56 119.5 . .
C55 C56 H56 119.5 . .
C58 C57 C32 111.80(12) . .
C58 C57 H57A 109.3 . .
C32 C57 H57A 109.3 . .
C58 C57 H57B 109.3 . .
C32 C57 H57B 109.3 . .
H57A C57 H57B 107.9 . .
C59 C58 C57 114.38(13) . .
C59 C58 H58A 108.7 . .
C57 C58 H58A 108.7 . .
C59 C58 H58B 108.7 . .
C57 C58 H58B 108.7 . .
H58A C58 H58B 107.6 . .
C64 C59 C60 117.18(16) . .
C64 C59 C58 121.64(15) . .
C60 C59 C58 121.17(16) . .
C59 C60 C61 121.03(18) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C62 C61 C60 120.60(19) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C63 C62 C61 119.52(18) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C62 C63 C64 120.2(2) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C59 C64 C63 121.43(18) . .
C59 C64 H64 119.3 . .
C63 C64 H64 119.3 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O9 C66 C65 108.01(17) . .
O9 C66 H66A 110.1 . .
C65 C66 H66A 110.1 . .
O9 C66 H66B 110.1 . .
C65 C66 H66B 110.1 . .
H66A C66 H66B 108.4 . .
O10 C67 O9 123.52(17) . .
O10 C67 C68 125.20(18) . .
O9 C67 C68 111.28(17) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3658(17) .
O1 H1A 0.83(2) .
O2 C3 1.3760(17) .
O2 C7 1.4357(18) .
O3 C10 1.3784(19) .
O3 H3A 0.84(2) .
O4 C12 1.3912(18) .
O4 C15A 1.391(5) .
O4 C15B 1.434(4) .
O5 C18 1.3720(18) .
O5 H5A 0.87(2) .
O6 C20 1.3828(17) .
O6 C23 1.4280(18) .
O7 C26 1.3715(17) .
O7 H7A 0.86(2) .
O8 C28 1.3856(17) .
O8 C31 1.4302(18) .
O9 C67 1.332(2) .
O9 C66 1.444(2) .
O10 C67 1.205(2) .
C1 C2 1.389(2) .
C1 C6 1.393(2) .
C2 C3 1.380(2) .
C2 H2 0.9500 .
C3 C4 1.402(2) .
C4 C5 1.3883(19) .
C4 C8 1.5213(19) .
C5 C6 1.3983(19) .
C5 H5 0.9500 .
C6 C32 1.5316(19) .
C7 H7E 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.5226(19) .
C8 C33 1.5400(19) .
C8 H8 1.0000 .
C9 C14 1.391(2) .
C9 C10 1.3937(19) .
C10 C11 1.385(2) .
C11 C12 1.379(2) .
C11 H11 0.9500 .
C12 C13 1.3946(19) .
C13 C14 1.391(2) .
C13 C16 1.521(2) .
C14 H14 0.9500 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16 C17 1.5205(19) .
C16 C41 1.538(2) .
C16 H16 1.0000 .
C17 C22 1.3926(19) .
C17 C18 1.394(2) .
C18 C19 1.387(2) .
C19 C20 1.386(2) .
C19 H19 0.9500 .
C20 C21 1.3975(19) .
C21 C22 1.3875(19) .
C21 C24 1.5216(19) .
C22 H22 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.5276(19) .
C24 C49 1.5358(19) .
C24 H24 1.0000 .
C25 C26 1.3951(19) .
C25 C30 1.3977(19) .
C26 C27 1.388(2) .
C27 C28 1.379(2) .
C27 H27 0.9500 .
C28 C29 1.4011(19) .
C29 C30 1.3898(19) .
C29 C32 1.5266(19) .
C30 H30 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C57 1.5370(19) .
C32 H32 1.0000 .
C33 C34 1.533(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.508(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.387(2) .
C35 C40 1.393(2) .
C36 C37 1.383(2) .
C36 H36 0.9500 .
C37 C38 1.370(3) .
C37 H37 0.9500 .
C38 C39 1.376(3) .
C38 H38 0.9500 .
C39 C40 1.386(2) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.523(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.508(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.380(2) .
C43 C48 1.393(2) .
C44 C45 1.388(3) .
C44 H44 0.9500 .
C45 C46 1.370(3) .
C45 H45 0.9500 .
C46 C47 1.362(3) .
C46 H46 0.9500 .
C47 C48 1.387(3) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.527(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.508(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C56 1.379(2) .
C51 C52 1.379(2) .
C52 C53 1.388(3) .
C52 H52 0.9500 .
C53 C54 1.367(3) .
C53 H53 0.9500 .
C54 C55 1.365(3) .
C54 H54 0.9500 .
C55 C56 1.384(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.526(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.507(2) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C64 1.379(2) .
C59 C60 1.382(2) .
C60 C61 1.384(3) .
C60 H60 0.9500 .
C61 C62 1.363(3) .
C61 H61 0.9500 .
C62 C63 1.354(3) .
C62 H62 0.9500 .
C63 C64 1.389(3) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.467(3) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.481(3) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 176.82(13) . . . .
C6 C1 C2 C3 -2.5(2) . . . .
C7 O2 C3 C2 -3.6(2) . . . .
C7 O2 C3 C4 176.65(13) . . . .
C1 C2 C3 O2 177.89(13) . . . .
C1 C2 C3 C4 -2.3(2) . . . .
O2 C3 C4 C5 -175.27(12) . . . .
C2 C3 C4 C5 4.9(2) . . . .
O2 C3 C4 C8 4.09(19) . . . .
C2 C3 C4 C8 -175.70(13) . . . .
C3 C4 C5 C6 -3.0(2) . . . .
C8 C4 C5 C6 177.65(12) . . . .
O1 C1 C6 C5 -174.94(13) . . . .
C2 C1 C6 C5 4.3(2) . . . .
O1 C1 C6 C32 6.5(2) . . . .
C2 C1 C6 C32 -174.32(13) . . . .
C4 C5 C6 C1 -1.5(2) . . . .
C4 C5 C6 C32 177.08(12) . . . .
C5 C4 C8 C9 96.39(15) . . . .
C3 C4 C8 C9 -82.94(16) . . . .
C5 C4 C8 C33 -29.39(19) . . . .
C3 C4 C8 C33 151.28(13) . . . .
C4 C8 C9 C14 -71.65(16) . . . .
C33 C8 C9 C14 55.83(17) . . . .
C4 C8 C9 C10 110.86(15) . . . .
C33 C8 C9 C10 -121.66(14) . . . .
C14 C9 C10 O3 176.75(13) . . . .
C8 C9 C10 O3 -5.7(2) . . . .
C14 C9 C10 C11 -3.6(2) . . . .
C8 C9 C10 C11 173.97(13) . . . .
O3 C10 C11 C12 -177.98(14) . . . .
C9 C10 C11 C12 2.3(2) . . . .
C10 C11 C12 O4 175.86(13) . . . .
C10 C11 C12 C13 -0.4(2) . . . .
C15A O4 C12 C11 5.0(4) . . . .
C15B O4 C12 C11 75.5(3) . . . .
C15A O4 C12 C13 -178.6(3) . . . .
C15B O4 C12 C13 -108.1(2) . . . .
C11 C12 C13 C14 -0.2(2) . . . .
O4 C12 C13 C14 -176.57(12) . . . .
C11 C12 C13 C16 -178.56(13) . . . .
O4 C12 C13 C16 5.0(2) . . . .
C12 C13 C14 C9 -1.2(2) . . . .
C16 C13 C14 C9 177.16(13) . . . .
C10 C9 C14 C13 3.1(2) . . . .
C8 C9 C14 C13 -174.54(13) . . . .
C14 C13 C16 C17 75.98(16) . . . .
C12 C13 C16 C17 -105.70(15) . . . .
C14 C13 C16 C41 -53.34(17) . . . .
C12 C13 C16 C41 124.98(14) . . . .
C13 C16 C17 C22 -97.71(15) . . . .
C41 C16 C17 C22 30.62(19) . . . .
C13 C16 C17 C18 83.89(16) . . . .
C41 C16 C17 C18 -147.78(14) . . . .
C22 C17 C18 O5 178.50(14) . . . .
C16 C17 C18 O5 -3.0(2) . . . .
C22 C17 C18 C19 -3.3(2) . . . .
C16 C17 C18 C19 175.19(14) . . . .
O5 C18 C19 C20 179.41(14) . . . .
C17 C18 C19 C20 1.1(2) . . . .
C23 O6 C20 C19 16.3(2) . . . .
C23 O6 C20 C21 -165.04(14) . . . .
C18 C19 C20 O6 -179.71(14) . . . .
C18 C19 C20 C21 1.7(2) . . . .
O6 C20 C21 C22 179.22(12) . . . .
C19 C20 C21 C22 -2.1(2) . . . .
O6 C20 C21 C24 -0.6(2) . . . .
C19 C20 C21 C24 178.08(13) . . . .
C20 C21 C22 C17 -0.3(2) . . . .
C24 C21 C22 C17 179.53(13) . . . .
C18 C17 C22 C21 2.9(2) . . . .
C16 C17 C22 C21 -175.53(13) . . . .
C22 C21 C24 C25 88.48(15) . . . .
C20 C21 C24 C25 -91.74(15) . . . .
C22 C21 C24 C49 -38.11(18) . . . .
C20 C21 C24 C49 141.67(14) . . . .
C21 C24 C25 C26 99.78(15) . . . .
C49 C24 C25 C26 -133.20(13) . . . .
C21 C24 C25 C30 -80.54(15) . . . .
C49 C24 C25 C30 46.48(17) . . . .
C30 C25 C26 O7 178.80(13) . . . .
C24 C25 C26 O7 -1.5(2) . . . .
C30 C25 C26 C27 -3.5(2) . . . .
C24 C25 C26 C27 176.18(13) . . . .
O7 C26 C27 C28 178.39(13) . . . .
C25 C26 C27 C28 0.5(2) . . . .
C26 C27 C28 O8 -177.89(13) . . . .
C26 C27 C28 C29 3.0(2) . . . .
C31 O8 C28 C27 2.5(2) . . . .
C31 O8 C28 C29 -178.28(13) . . . .
C27 C28 C29 C30 -3.2(2) . . . .
O8 C28 C29 C30 177.62(12) . . . .
C27 C28 C29 C32 175.50(13) . . . .
O8 C28 C29 C32 -3.69(18) . . . .
C28 C29 C30 C25 -0.01(19) . . . .
C32 C29 C30 C25 -178.69(12) . . . .
C26 C25 C30 C29 3.3(2) . . . .
C24 C25 C30 C29 -176.40(12) . . . .
C30 C29 C32 C6 81.22(15) . . . .
C28 C29 C32 C6 -97.39(14) . . . .
C30 C29 C32 C57 -47.30(17) . . . .
C28 C29 C32 C57 134.08(13) . . . .
C1 C6 C32 C29 81.06(15) . . . .
C5 C6 C32 C29 -97.46(15) . . . .
C1 C6 C32 C57 -151.42(12) . . . .
C5 C6 C32 C57 30.06(18) . . . .
C4 C8 C33 C34 -166.66(12) . . . .
C9 C8 C33 C34 67.03(15) . . . .
C8 C33 C34 C35 -166.70(13) . . . .
C33 C34 C35 C36 110.05(17) . . . .
C33 C34 C35 C40 -66.49(19) . . . .
C40 C35 C36 C37 1.1(2) . . . .
C34 C35 C36 C37 -175.62(16) . . . .
C35 C36 C37 C38 0.1(3) . . . .
C36 C37 C38 C39 -1.6(3) . . . .
C37 C38 C39 C40 2.0(3) . . . .
C38 C39 C40 C35 -0.9(3) . . . .
C36 C35 C40 C39 -0.7(2) . . . .
C34 C35 C40 C39 176.00(15) . . . .
C17 C16 C41 C42 171.00(12) . . . .
C13 C16 C41 C42 -60.68(15) . . . .
C16 C41 C42 C43 -168.73(13) . . . .
C41 C42 C43 C44 -16.1(2) . . . .
C41 C42 C43 C48 164.34(15) . . . .
C48 C43 C44 C45 -1.0(3) . . . .
C42 C43 C44 C45 179.39(17) . . . .
C43 C44 C45 C46 -0.2(3) . . . .
C44 C45 C46 C47 1.3(3) . . . .
C45 C46 C47 C48 -1.1(3) . . . .
C46 C47 C48 C43 -0.2(3) . . . .
C44 C43 C48 C47 1.2(3) . . . .
C42 C43 C48 C47 -179.19(17) . . . .
C21 C24 C49 C50 -62.83(16) . . . .
C25 C24 C49 C50 171.09(12) . . . .
C24 C49 C50 C51 173.97(13) . . . .
C49 C50 C51 C56 -92.96(18) . . . .
C49 C50 C51 C52 85.08(18) . . . .
C56 C51 C52 C53 0.5(3) . . . .
C50 C51 C52 C53 -177.57(16) . . . .
C51 C52 C53 C54 -0.5(3) . . . .
C52 C53 C54 C55 -0.6(3) . . . .
C53 C54 C55 C56 1.5(3) . . . .
C52 C51 C56 C55 0.4(3) . . . .
C50 C51 C56 C55 178.51(17) . . . .
C54 C55 C56 C51 -1.4(3) . . . .
C29 C32 C57 C58 -167.71(12) . . . .
C6 C32 C57 C58 65.82(16) . . . .
C32 C57 C58 C59 -173.80(13) . . . .
C57 C58 C59 C64 -76.5(2) . . . .
C57 C58 C59 C60 103.99(18) . . . .
C64 C59 C60 C61 -1.1(3) . . . .
C58 C59 C60 C61 178.44(16) . . . .
C59 C60 C61 C62 0.6(3) . . . .
C60 C61 C62 C63 0.2(3) . . . .
C61 C62 C63 C64 -0.5(3) . . . .
C60 C59 C64 C63 0.8(3) . . . .
C58 C59 C64 C63 -178.73(18) . . . .
C62 C63 C64 C59 0.0(3) . . . .
C67 O9 C66 C65 -176.18(17) . . . .
C66 O9 C67 O10 1.1(3) . . . .
C66 O9 C67 C68 -179.43(17) . . . .
