#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025122.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_4025122
loop_
_publ_author_name
'Erin M. O'Brien'
'Barbara J. Morgan'
'Carol A. Mulrooney'
'Patrick J. Carroll'
'Marisa C. Kozlowski'
_publ_section_title
;
 Perylenequinone Natural Products: Total Synthesis of Hypocrellin A
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              57
_journal_page_last               68
_journal_paper_doi               10.1021/jo901386d
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C54 H58 O16'
_chemical_formula_weight         963.00
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.449(3)
_cell_angle_beta                 103.130(3)
_cell_angle_gamma                90.260(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4479(13)
_cell_length_b                   12.4665(13)
_cell_length_c                   16.814(2)
_cell_measurement_temperature    143(1)
_cell_volume                     2477.3(5)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18471
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         13827
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1520P)²+1.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                11424
_reflns_number_total             13827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901386d_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2477.4(5)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4025122
#BEGIN Tags that were not found in dictionaries:
_chemical_absolute_structure     syn
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 0.7220(4) 0.5423(4) 0.7912(3) 0.0392(10) Uani 1 1 d . . .
C2 C 0.6710(4) 0.4350(4) 0.7723(3) 0.0435(11) Uani 1 1 d . . .
H2 H 0.7109 0.3750 0.7551 0.058 Uiso 1 1 calc R . .
C3 C 0.5653(4) 0.4167(4) 0.7787(3) 0.0456(11) Uani 1 1 d . . .
C4 C 0.5053(4) 0.5072(4) 0.8083(3) 0.0442(11) Uani 1 1 d . . .
C5 C 0.5513(4) 0.6139(4) 0.8247(3) 0.0399(10) Uani 1 1 d . . .
C6 C 0.6604(4) 0.6345(4) 0.8167(3) 0.0363(10) Uani 1 1 d . . .
C7 C 0.7108(4) 0.7416(4) 0.8278(3) 0.0401(11) Uani 1 1 d . . .
C8 C 0.8126(4) 0.7538(4) 0.8130(3) 0.0439(11) Uani 1 1 d . . .
C9 C 0.8747(4) 0.6621(4) 0.7913(3) 0.0419(11) Uani 1 1 d . . .
C10 C 0.8307(4) 0.5572(4) 0.7814(3) 0.0400(10) Uani 1 1 d . . .
C11 C 0.8991(4) 0.4610(4) 0.7618(3) 0.0396(10) Uani 1 1 d . . .
C12 C 0.9114(4) 0.4187(4) 0.6781(3) 0.0452(12) Uani 1 1 d . . .
C13 C 0.8535(5) 0.4640(5) 0.6116(4) 0.0606(15) Uani 1 1 d . . .
H13 H 0.8053 0.5191 0.6226 0.081 Uiso 1 1 calc R . .
C14 C 0.8664(6) 0.4290(7) 0.5313(4) 0.076(2) Uani 1 1 d . . .
C15 C 0.9305(5) 0.3402(6) 0.5143(4) 0.0659(17) Uani 1 1 d . . .
C16 C 0.9857(4) 0.2911(5) 0.5761(3) 0.0511(13) Uani 1 1 d . . .
C17 C 0.9786(4) 0.3283(4) 0.6605(3) 0.0403(10) Uani 1 1 d . . .
C18 C 1.0346(4) 0.2837(4) 0.7291(3) 0.0407(10) Uani 1 1 d . . .
C19 C 1.0226(4) 0.3243(4) 0.8088(3) 0.0424(11) Uani 1 1 d . . .
C20 C 0.9540(4) 0.4123(4) 0.8246(3) 0.0396(10) Uani 1 1 d . . .
C21 C 0.5098(5) 0.3012(5) 0.7531(4) 0.0576(14) Uani 1 1 d . . .
H21A H 0.4305 0.3074 0.7369 0.077 Uiso 1 1 calc R . .
H21B H 0.5329 0.2616 0.7041 0.077 Uiso 1 1 calc R . .
C22 C 0.5324(6) 0.2357(6) 0.8169(6) 0.080(2) Uani 1 1 d . . .
C23 C 0.6499(9) 0.1057(9) 0.8512(11) 0.151(6) Uani 1 1 d . . .
H23A H 0.6708 0.1123 0.9114 0.201 Uiso 1 1 calc R . .
H23B H 0.7028 0.0621 0.8259 0.201 Uiso 1 1 calc R . .
C24 C 0.5325(8) 0.0533(9) 0.8146(10) 0.129(4) Uani 1 1 d . . .
H24A H 0.5325 -0.0114 0.7706 0.172 Uiso 1 1 calc R . .
H24B H 0.5029 0.0318 0.8579 0.172 Uiso 1 1 calc R . .
C25 C 0.5003(8) 0.2857(9) 0.8967(6) 0.103(3) Uani 1 1 d . . .
H25A H 0.4239 0.3024 0.8845 0.155 Uiso 1 1 calc R . .
H25B H 0.5451 0.3520 0.9239 0.155 Uiso 1 1 calc R . .
H25C H 0.5112 0.2346 0.9328 0.155 Uiso 1 1 calc R . .
C26 C 0.3638(6) 0.5284(6) 0.8869(5) 0.075(2) Uani 1 1 d . . .
H26A H 0.2874 0.5067 0.8791 0.113 Uiso 1 1 calc R . .
H26B H 0.3731 0.6072 0.9004 0.113 Uiso 1 1 calc R . .
H26C H 0.4075 0.4999 0.9317 0.113 Uiso 1 1 calc R . .
C27 C 0.4150(5) 0.7315(5) 0.7832(4) 0.0593(15) Uani 1 1 d . . .
H27A H 0.3690 0.6680 0.7483 0.079 Uiso 1 1 calc R . .
H27B H 0.4566 0.7597 0.7491 0.079 Uiso 1 1 calc R . .
C28 C 0.3425(5) 0.8198(5) 0.8171(4) 0.0536(13) Uani 1 1 d . . .
C29 C 0.3365(4) 0.8429(5) 0.9024(4) 0.0565(14) Uani 1 1 d . . .
H29 H 0.3799 0.8066 0.9400 0.075 Uiso 1 1 calc R . .
C30 C 0.2658(5) 0.9194(6) 0.9286(4) 0.0683(17) Uani 1 1 d . . .
H30 H 0.2630 0.9356 0.9847 0.091 Uiso 1 1 calc R . .
C31 C 0.1990(6) 0.9730(6) 0.8744(6) 0.080(2) Uani 1 1 d . . .
H31 H 0.1506 1.0234 0.8934 0.106 Uiso 1 1 calc R . .
C32 C 0.2047(7) 0.9513(8) 0.7924(6) 0.096(3) Uani 1 1 d . . .
H32 H 0.1599 0.9872 0.7554 0.127 Uiso 1 1 calc R . .
C33 C 0.2778(7) 0.8749(7) 0.7633(5) 0.082(2) Uani 1 1 d . . .
H33 H 0.2823 0.8619 0.7076 0.109 Uiso 1 1 calc R . .
C34 C 0.6699(5) 0.8747(5) 0.9390(4) 0.0601(15) Uani 1 1 d . . .
H34A H 0.6303 0.9401 0.9498 0.090 Uiso 1 1 calc R . .
H34B H 0.7469 0.8907 0.9655 0.090 Uiso 1 1 calc R . .
H34C H 0.6412 0.8188 0.9612 0.090 Uiso 1 1 calc R . .
C35 C 0.8631(5) 0.8687(4) 0.8239(4) 0.0519(13) Uani 1 1 d . . .
C36 C 0.8954(7) 1.0053(6) 0.7534(7) 0.098(3) Uani 1 1 d . . .
H36A H 0.8777 1.0194 0.6981 0.147 Uiso 1 1 calc R . .
H36B H 0.9741 1.0047 0.7725 0.147 Uiso 1 1 calc R . .
H36C H 0.8677 1.0619 0.7908 0.147 Uiso 1 1 calc R . .
C37 C 1.0676(6) 0.6837(7) 0.8453(6) 0.092(2) Uani 1 1 d . . .
H37A H 1.1349 0.6984 0.8298 0.138 Uiso 1 1 calc R . .
H37B H 1.0698 0.6137 0.8605 0.138 Uiso 1 1 calc R . .
H37C H 1.0598 0.7403 0.8921 0.138 Uiso 1 1 calc R . .
C38 C 0.8066(11) 0.4820(11) 0.4613(6) 0.137(5) Uani 1 1 d D . .
H38A H 0.7314 0.4958 0.4658 0.183 Uiso 1 1 calc R . .
H38B H 0.8048 0.4347 0.4070 0.183 Uiso 1 1 calc R . .
C39 C 0.8741(11) 0.5919(11) 0.4730(8) 0.185(7) Uani 1 1 d DU . .
C40 C 1.0360(19) 0.6732(18) 0.5860(10) 0.245(10) Uani 1 1 d DU . .
H40A H 1.1032 0.7153 0.5892 0.325 Uiso 1 1 calc R . .
H40B H 1.0466 0.6345 0.6312 0.325 Uiso 1 1 calc R . .
C41 C 0.9348(17) 0.7426(17) 0.5815(11) 0.204(8) Uani 1 1 d DU . .
H41A H 0.9266 0.7754 0.6374 0.271 Uiso 1 1 calc R . .
H41B H 0.9429 0.8013 0.5532 0.271 Uiso 1 1 calc R . .
C42 C 0.851(2) 0.660(2) 0.4080(15) 0.268(11) Uani 1 1 d DU . .
H42A H 0.8684 0.6209 0.3574 0.402 Uiso 1 1 calc R . .
H42B H 0.8947 0.7284 0.4285 0.402 Uiso 1 1 calc R . .
H42C H 0.7738 0.6756 0.3968 0.402 Uiso 1 1 calc R . .
C43 C 1.0373(7) 0.3169(9) 0.4115(5) 0.098(3) Uani 1 1 d . . .
H43A H 1.0327 0.2837 0.3537 0.147 Uiso 1 1 calc R . .
H43B H 1.0952 0.2856 0.4461 0.147 Uiso 1 1 calc R . .
H43C H 1.0529 0.3948 0.4211 0.147 Uiso 1 1 calc R . .
C44 C 0.9856(6) 0.0976(6) 0.5312(5) 0.0737(19) Uani 1 1 d . . .
H44A H 0.9168 0.1013 0.4911 0.098 Uiso 1 1 calc R . .
H44B H 0.9680 0.0804 0.5806 0.098 Uiso 1 1 calc R . .
C45 C 1.0526(5) 0.0109(5) 0.4942(4) 0.0636(16) Uani 1 1 d . . .
C46 C 1.0506(7) -0.0080(7) 0.4088(5) 0.088(2) Uani 1 1 d . . .
H46 H 1.0083 0.0344 0.3756 0.117 Uiso 1 1 calc R . .
C47 C 1.1114(7) -0.0899(9) 0.3736(6) 0.098(3) Uani 1 1 d . . .
H47 H 1.1086 -0.1041 0.3165 0.131 Uiso 1 1 calc R . .
C48 C 1.1728(8) -0.1471(9) 0.4213(8) 0.116(4) Uani 1 1 d . . .
H48 H 1.2132 -0.2020 0.3970 0.154 Uiso 1 1 calc R . .
C49 C 1.1799(9) -0.1295(9) 0.5048(9) 0.122(4) Uani 1 1 d . . .
H49 H 1.2245 -0.1712 0.5373 0.163 Uiso 1 1 calc R . .
C50 C 1.1185(7) -0.0473(7) 0.5409(6) 0.088(2) Uani 1 1 d . . .
H50 H 1.1238 -0.0331 0.5983 0.118 Uiso 1 1 calc R . .
C51 C 1.2112(5) 0.2274(6) 0.7157(4) 0.0651(17) Uani 1 1 d . . .
H51A H 1.2539 0.1636 0.7086 0.098 Uiso 1 1 calc R . .
H51B H 1.2453 0.2780 0.7671 0.098 Uiso 1 1 calc R . .
H51C H 1.2078 0.2623 0.6696 0.098 Uiso 1 1 calc R . .
C52 C 1.0786(4) 0.2735(5) 0.8783(3) 0.0488(12) Uani 1 1 d . . .
C53 C 1.2459(5) 0.2722(6) 0.9811(4) 0.0673(17) Uani 1 1 d . . .
H53A H 1.3198 0.3048 0.9976 0.101 Uiso 1 1 calc R . .
H53B H 1.2481 0.1936 0.9660 0.101 Uiso 1 1 calc R . .
H53C H 1.2104 0.2921 1.0268 0.101 Uiso 1 1 calc R . .
C54 C 0.8764(6) 0.4051(7) 0.9417(4) 0.0713(18) Uani 1 1 d . . .
H54A H 0.8822 0.4421 0.9990 0.107 Uiso 1 1 calc R . .
H54B H 0.8930 0.3295 0.9391 0.107 Uiso 1 1 calc R . .
H54C H 0.8027 0.4090 0.9097 0.107 Uiso 1 1 calc R . .
O1 O 0.6455(4) 0.2090(5) 0.8320(5) 0.106(2) Uani 1 1 d . . .
O2 O 0.4716(5) 0.1304(4) 0.7836(5) 0.0993(18) Uani 1 1 d . . .
O3 O 0.3989(3) 0.4858(3) 0.8114(3) 0.0578(10) Uani 1 1 d . . .
O4 O 0.4883(3) 0.7000(3) 0.8505(2) 0.0449(8) Uani 1 1 d . . .
O5 O 0.6569(3) 0.8360(3) 0.8496(2) 0.0470(8) Uani 1 1 d . . .
O6 O 0.8454(4) 0.9001(3) 0.7516(3) 0.0672(11) Uani 1 1 d . . .
O7 O 0.9125(4) 0.9230(4) 0.8900(3) 0.0774(13) Uani 1 1 d . . .
O8 O 0.9771(3) 0.6820(3) 0.7770(3) 0.0580(10) Uani 1 1 d . . .
O9 O 0.9941(9) 0.6018(8) 0.5049(6) 0.149(3) Uani 1 1 d DU . .
O10 O 0.8389(12) 0.6711(10) 0.5355(8) 0.190(5) Uani 1 1 d DU . .
O11 O 0.9362(4) 0.2975(5) 0.4313(3) 0.0855(16) Uani 1 1 d . . .
O12 O 1.0475(3) 0.2006(3) 0.5533(2) 0.0547(9) Uani 1 1 d . . .
O13 O 1.1005(3) 0.1948(3) 0.7182(2) 0.0503(9) Uani 1 1 d . . .
O14 O 1.1839(3) 0.3118(3) 0.9091(2) 0.0532(9) Uani 1 1 d . . .
O15 O 1.0347(3) 0.2069(4) 0.9057(3) 0.0690(12) Uani 1 1 d . . .
O16 O 0.9545(3) 0.4579(3) 0.9075(2) 0.0539(9) Uani 1 1 d . . .
C1' C 0.3324(4) 0.5927(4) 0.3254(3) 0.0456(12) Uani 1 1 d . . .
C2' C 0.2985(5) 0.5497(5) 0.3889(3) 0.0560(14) Uani 1 1 d . . .
H2' H 0.2438 0.4931 0.3730 0.075 Uiso 1 1 calc R . .
C3' C 0.3450(6) 0.5902(7) 0.4733(4) 0.076(2) Uani 1 1 d D . .
C4' C 0.4226(6) 0.6810(7) 0.4960(4) 0.074(2) Uani 1 1 d . . .
C5' C 0.4514(5) 0.7285(5) 0.4377(4) 0.0600(15) Uani 1 1 d . . .
C6' C 0.4110(4) 0.6849(5) 0.3493(3) 0.0475(12) Uani 1 1 d . . .
C7' C 0.4413(4) 0.7230(5) 0.2845(4) 0.0503(12) Uani 1 1 d . . .
C8' C 0.3989(4) 0.6748(5) 0.2023(3) 0.0461(12) Uani 1 1 d . . .
C9' C 0.3231(4) 0.5814(4) 0.1801(3) 0.0429(11) Uani 1 1 d . . .
C10' C 0.2887(4) 0.5397(4) 0.2394(3) 0.0424(11) Uani 1 1 d . . .
C11' C 0.2096(4) 0.4426(4) 0.2157(3) 0.0422(11) Uani 1 1 d . . .
C12' C 0.0934(4) 0.4577(4) 0.2054(3) 0.0437(11) Uani 1 1 d . . .
C13' C 0.0547(4) 0.5651(4) 0.2205(3) 0.0465(12) Uani 1 1 d . . .
H13' H 0.1065 0.6244 0.2388 0.062 Uiso 1 1 calc R . .
C14' C -0.0557(4) 0.5862(5) 0.2095(4) 0.0522(13) Uani 1 1 d . . .
C15' C -0.1330(4) 0.4920(5) 0.1834(4) 0.0514(13) Uani 1 1 d . . .
C16' C -0.0992(4) 0.3873(5) 0.1718(3) 0.0468(12) Uani 1 1 d . . .
C17' C 0.0160(4) 0.3664(4) 0.1817(3) 0.0433(11) Uani 1 1 d . . .
C18' C 0.0574(4) 0.2574(4) 0.1690(3) 0.0435(11) Uani 1 1 d . . .
C19' C 0.1691(4) 0.2451(4) 0.1814(4) 0.0498(13) Uani 1 1 d . . .
C20' C 0.2451(4) 0.3363(5) 0.2037(4) 0.0527(13) Uani 1 1 d . . .
C21' C 0.3152(8) 0.5280(9) 0.5361(5) 0.125(4) Uani 1 1 d D . .
H21C H 0.2354 0.5221 0.5276 0.167 Uiso 1 1 calc R . .
H21D H 0.3455 0.5699 0.5927 0.167 Uiso 1 1 calc R . .
C22' C 0.3602(13) 0.4098(9) 0.5265(8) 0.214(8) Uani 1 1 d DU . .
C23' C 0.3239(13) 0.2252(10) 0.4414(8) 0.168(6) Uani 1 1 d D . .
H23C H 0.3786 0.1792 0.4206 0.223 Uiso 1 1 calc R . .
H23D H 0.2520 0.2020 0.4044 0.223 Uiso 1 1 calc R . .
C24' C 0.3237(14) 0.2160(10) 0.5298(9) 0.157(5) Uani 1 1 d D . .
H24C H 0.2563 0.1786 0.5320 0.209 Uiso 1 1 calc R . .
H24D H 0.3870 0.1786 0.5537 0.209 Uiso 1 1 calc R . .
C25' C 0.4820(13) 0.3994(14) 0.5444(10) 0.198(8) Uani 1 1 d D . .
H25D H 0.5150 0.4411 0.5998 0.296 Uiso 1 1 calc R . .
H25E H 0.5117 0.4269 0.5043 0.296 Uiso 1 1 calc R . .
H25F H 0.4978 0.3234 0.5407 0.296 Uiso 1 1 calc R . .
C26' C 0.5828(7) 0.7279(10) 0.6107(5) 0.105(3) Uani 1 1 d . . .
H26D H 0.6024 0.7606 0.6696 0.157 Uiso 1 1 calc R . .
H26E H 0.6175 0.7706 0.5814 0.157 Uiso 1 1 calc R . .
H26F H 0.6071 0.6542 0.6012 0.157 Uiso 1 1 calc R . .
C27' C 0.4678(6) 0.9230(7) 0.4750(6) 0.091(3) Uani 1 1 d . . .
H27C H 0.4226 0.9232 0.5151 0.121 Uiso 1 1 calc R . .
H27D H 0.4199 0.9294 0.4222 0.121 Uiso 1 1 calc R . .
C28' C 0.5506(6) 1.0165(7) 0.5058(6) 0.082(2) Uani 1 1 d . . .
C29' C 0.6011(8) 1.0544(7) 0.5880(6) 0.101(3) Uani 1 1 d . . .
H29' H 0.5828 1.0202 0.6275 0.135 Uiso 1 1 calc R . .
C30' C 0.6793(8) 1.1429(9) 0.6150(7) 0.106(3) Uani 1 1 d . . .
H30' H 0.7110 1.1697 0.6716 0.141 Uiso 1 1 calc R . .
C31' C 0.7062(7) 1.1862(9) 0.5582(9) 0.112(4) Uani 1 1 d . . .
H31' H 0.7590 1.2447 0.5756 0.149 Uiso 1 1 calc R . .
C32' C 0.6611(10) 1.1508(10) 0.4737(9) 0.135(4) Uani 1 1 d . . .
H32' H 0.6829 1.1834 0.4346 0.180 Uiso 1 1 calc R . .
C33' C 0.5814(9) 1.0641(9) 0.4494(8) 0.113(3) Uani 1 1 d . . .
H33' H 0.5487 1.0385 0.3928 0.151 Uiso 1 1 calc R . .
C34' C 0.6292(5) 0.7912(8) 0.3232(5) 0.085(2) Uani 1 1 d . . .
H34D H 0.6748 0.8572 0.3331 0.127 Uiso 1 1 calc R . .
H34E H 0.6469 0.7372 0.2787 0.127 Uiso 1 1 calc R . .
H34F H 0.6423 0.7631 0.3733 0.127 Uiso 1 1 calc R . .
C35' C 0.4310(5) 0.7191(4) 0.1347(4) 0.0513(13) Uani 1 1 d . . .
C36' C 0.5708(5) 0.7376(6) 0.0669(4) 0.0652(16) Uani 1 1 d . . .
H36D H 0.6448 0.7164 0.0665 0.098 Uiso 1 1 calc R . .
H36E H 0.5699 0.8164 0.0798 0.098 Uiso 1 1 calc R . .
H36F H 0.5231 0.7085 0.0128 0.098 Uiso 1 1 calc R . .
C37' C 0.1905(5) 0.5609(6) 0.0503(4) 0.0651(17) Uani 1 1 d . . .
H37D H 0.1763 0.5216 -0.0071 0.098 Uiso 1 1 calc R . .
H37E H 0.1947 0.6385 0.0530 0.098 Uiso 1 1 calc R . .
H37F H 0.1319 0.5434 0.0747 0.098 Uiso 1 1 calc R . .
C38' C -0.0956(5) 0.7007(5) 0.2274(4) 0.0615(15) Uani 1 1 d . . .
H38C H -0.0528 0.7397 0.2818 0.082 Uiso 1 1 calc R . .
H38D H -0.1719 0.6951 0.2315 0.082 Uiso 1 1 calc R . .
C39' C -0.0896(5) 0.7695(5) 0.1647(4) 0.0629(16) Uani 1 1 d . . .
C40' C -0.0713(7) 0.7182(8) 0.0278(5) 0.092(2) Uani 1 1 d . . .
H40C H -0.1098 0.7421 -0.0218 0.123 Uiso 1 1 calc R . .
H40D H -0.0420 0.6472 0.0108 0.123 Uiso 1 1 calc R . .
C41' C 0.0197(7) 0.8013(6) 0.0795(5) 0.081(2) Uani 1 1 d . . .
H41C H 0.0894 0.7844 0.0644 0.107 Uiso 1 1 calc R . .
H41D H 0.0019 0.8752 0.0732 0.107 Uiso 1 1 calc R . .
C42' C -0.1434(6) 0.8798(6) 0.1867(5) 0.082(2) Uani 1 1 d . . .
H42D H -0.1075 0.9181 0.2425 0.123 Uiso 1 1 calc R . .
H42E H -0.2203 0.8660 0.1835 0.123 Uiso 1 1 calc R . .
H42F H -0.1357 0.9239 0.1478 0.123 Uiso 1 1 calc R . .
C43' C -0.3097(5) 0.4834(6) 0.0917(5) 0.080(2) Uani 1 1 d . . .
H43D H -0.3852 0.4983 0.0920 0.120 Uiso 1 1 calc R . .
H43E H -0.3051 0.4068 0.0678 0.120 Uiso 1 1 calc R . .
H43F H -0.2831 0.5271 0.0589 0.120 Uiso 1 1 calc R . .
C44' C -0.2072(6) 0.2678(7) 0.2186(4) 0.076(2) Uani 1 1 d . . .
H44C H -0.2258 0.3314 0.2566 0.101 Uiso 1 1 calc R . .
H44D H -0.1453 0.2346 0.2490 0.101 Uiso 1 1 calc R . .
C45' C -0.3051(5) 0.1859(5) 0.1847(4) 0.0593(15) Uani 1 1 d . . .
C46' C -0.3820(8) 0.1832(9) 0.1092(6) 0.112(3) Uani 1 1 d . . .
H46' H -0.3716 0.2311 0.0758 0.149 Uiso 1 1 calc R . .
C47' C -0.4750(7) 0.1085(8) 0.0832(6) 0.099(3) Uani 1 1 d . . .
H47' H -0.5266 0.1095 0.0338 0.131 Uiso 1 1 calc R . .
C48' C -0.4903(6) 0.0370(6) 0.1279(5) 0.0737(18) Uani 1 1 d . . .
H48' H -0.5507 -0.0136 0.1088 0.098 Uiso 1 1 calc R . .
C49' C -0.4182(8) 0.0374(7) 0.2013(6) 0.096(3) Uani 1 1 d . . .
H49' H -0.4307 -0.0104 0.2342 0.128 Uiso 1 1 calc R . .
C50' C -0.3230(6) 0.1115(7) 0.2282(6) 0.084(2) Uani 1 1 d . . .
H50' H -0.2718 0.1084 0.2773 0.111 Uiso 1 1 calc R . .
C51' C -0.0587(6) 0.1254(5) 0.0597(4) 0.0640(15) Uani 1 1 d . . .
H51D H -0.1042 0.0594 0.0500 0.096 Uiso 1 1 calc R . .
H51E H -0.0007 0.1108 0.0304 0.096 Uiso 1 1 calc R . .
H51F H -0.1028 0.1814 0.0399 0.096 Uiso 1 1 calc R . .
C52' C 0.2091(5) 0.1287(5) 0.1679(4) 0.0577(14) Uani 1 1 d . . .
C53' C 0.2784(7) -0.0120(6) 0.2334(6) 0.085(2) Uani 1 1 d . . .
H53D H 0.2984 -0.0276 0.2882 0.128 Uiso 1 1 calc R . .
H53E H 0.3418 -0.0167 0.2096 0.128 Uiso 1 1 calc R . .
H53F H 0.2212 -0.0644 0.1983 0.128 Uiso 1 1 calc R . .
C54' C 0.4329(11) 0.3354(11) 0.2651(8) 0.150(6) Uani 1 1 d . . .
H54D H 0.4987 0.3084 0.2490 0.226 Uiso 1 1 calc R . .
H54E H 0.4201 0.3026 0.3090 0.226 Uiso 1 1 calc R . .
H54F H 0.4415 0.4139 0.2846 0.226 Uiso 1 1 calc R . .
O1' O 0.3501(16) 0.3381(9) 0.4454(7) 0.273(10) Uani 1 1 d D . .
O2' O 0.3302(8) 0.3305(7) 0.5705(5) 0.141(3) Uani 1 1 d D . .
O3' O 0.4631(4) 0.7252(6) 0.5801(3) 0.106(2) Uani 1 1 d . . .
O4' O 0.5237(3) 0.8219(4) 0.4638(3) 0.0650(11) Uani 1 1 d . . .
O5' O 0.5133(3) 0.8154(4) 0.2999(3) 0.0609(10) Uani 1 1 d . . .
O6' O 0.5328(3) 0.6947(4) 0.1294(3) 0.0623(10) Uani 1 1 d . . .
O7' O 0.3702(3) 0.7702(4) 0.0915(3) 0.0614(10) Uani 1 1 d . . .
O8' O 0.2931(3) 0.5298(3) 0.0957(2) 0.0485(8) Uani 1 1 d . . .
O9' O -0.1436(4) 0.7127(4) 0.0825(3) 0.0784(13) Uani 1 1 d . . .
O10' O 0.0232(3) 0.7895(3) 0.1632(3) 0.0612(10) Uani 1 1 d . . .
O11' O -0.2437(3) 0.5100(4) 0.1758(3) 0.0666(12) Uani 1 1 d . . .
O12' O -0.1782(3) 0.3010(3) 0.1478(2) 0.0527(9) Uani 1 1 d . . .
O13' O -0.0107(3) 0.1626(3) 0.1488(2) 0.0516(9) Uani 1 1 d . . .
O14' O 0.2386(4) 0.0983(4) 0.2398(3) 0.0710(12) Uani 1 1 d . . .
O15' O 0.2146(5) 0.0751(4) 0.1016(4) 0.0915(16) Uani 1 1 d . . .
O16' O 0.3529(4) 0.3113(4) 0.2036(4) 0.0919(17) 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 0.0033 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
C10 C1 C2 120.1(4) . . ?
C10 C1 C6 120.9(4) . . ?
C2 C1 C6 118.9(4) . . ?
C3 C2 C1 122.2(4) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 C21 121.3(5) . . ?
C4 C3 C21 119.3(4) . . ?
O3 C4 C5 122.2(4) . . ?
O3 C4 C3 117.5(5) . . ?
C5 C4 C3 119.9(4) . . ?
O4 C5 C4 118.1(4) . . ?
O4 C5 C6 120.7(4) . . ?
C4 C5 C6 121.3(4) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 124.5(4) . . ?
C1 C6 C7 117.3(4) . . ?
C8 C7 O5 117.3(4) . . ?
C8 C7 C6 120.7(4) . . ?
O5 C7 C6 121.9(4) . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 C35 119.4(4) . . ?
C9 C8 C35 119.1(4) . . ?
C10 C9 O8 122.2(4) . . ?
C10 C9 C8 120.0(4) . . ?
O8 C9 C8 117.6(4) . . ?
C9 C10 C1 119.4(4) . . ?
C9 C10 C11 119.5(4) . . ?
C1 C10 C11 121.1(4) . . ?
C20 C11 C12 118.4(4) . . ?
C20 C11 C10 120.4(4) . . ?
C12 C11 C10 121.2(4) . . ?
C13 C12 C17 119.3(5) . . ?
C13 C12 C11 120.0(4) . . ?
C17 C12 C11 120.6(4) . . ?
C14 C13 C12 121.8(5) . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 C38 120.9(6) . . ?
C15 C14 C38 120.5(6) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 O11 119.2(6) . . ?
C14 C15 O11 119.0(6) . . ?
C15 C16 O12 118.1(5) . . ?
C15 C16 C17 121.4(5) . . ?
O12 C16 C17 120.5(5) . . ?
C16 C17 C12 117.0(4) . . ?
C16 C17 C18 125.2(4) . . ?
C12 C17 C18 117.7(4) . . ?
C19 C18 O13 116.5(4) . . ?
C19 C18 C17 121.4(4) . . ?
O13 C18 C17 122.0(4) . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 C52 120.2(4) . . ?
C20 C19 C52 119.8(4) . . ?
C11 C20 O16 120.3(4) . . ?
C11 C20 C19 121.8(4) . . ?
O16 C20 C19 117.4(4) . . ?
C22 C21 C3 115.8(6) . . ?
O1 C22 O2 104.3(6) . . ?
O1 C22 C21 109.8(6) . . ?
O2 C22 C21 108.8(6) . . ?
O1 C22 C25 111.4(7) . . ?
O2 C22 C25 107.0(7) . . ?
C21 C22 C25 114.9(7) . . ?
O1 C23 C24 104.7(8) . . ?
O2 C24 C23 106.4(8) . . ?
O4 C27 C28 109.6(5) . . ?
C33 C28 C29 119.1(5) . . ?
C33 C28 C27 119.3(6) . . ?
C29 C28 C27 121.5(5) . . ?
C30 C29 C28 119.0(5) . . ?
C29 C30 C31 121.9(6) . . ?
C32 C31 C30 119.2(6) . . ?
C31 C32 C33 120.6(7) . . ?
C28 C33 C32 120.0(7) . . ?
O7 C35 O6 125.0(6) . . ?
O7 C35 C8 123.4(6) . . ?
O6 C35 C8 111.6(5) . . ?
C14 C38 C39 105.4(10) . . ?
O10 C39 O9 101.6(10) . . ?
O10 C39 C42 94.6(14) . . ?
O9 C39 C42 105.5(15) . . ?
O10 C39 C38 107.2(12) . . ?
O9 C39 C38 121.4(11) . . ?
C42 C39 C38 121.3(15) . . ?
O9 C40 C41 94.5(14) . . ?
O10 C41 C40 107.8(17) . . ?
O12 C44 C45 108.7(5) . . ?
C50 C45 C46 118.5(7) . . ?
C50 C45 C44 121.7(7) . . ?
C46 C45 C44 119.8(7) . . ?
C47 C46 C45 120.1(9) . . ?
C48 C47 C46 119.4(9) . . ?
C47 C48 C49 122.6(8) . . ?
C48 C49 C50 118.4(11) . . ?
C45 C50 C49 120.9(9) . . ?
O15 C52 O14 123.4(5) . . ?
O15 C52 C19 124.7(5) . . ?
O14 C52 C19 111.9(5) . . ?
C23 O1 C22 107.1(6) . . ?
C24 O2 C22 108.4(7) . . ?
C4 O3 C26 119.4(5) . . ?
C5 O4 C27 113.1(4) . . ?
C7 O5 C34 113.8(4) . . ?
C35 O6 C36 116.5(6) . . ?
C9 O8 C37 115.3(5) . . ?
C40 O9 C39 116.8(12) . . ?
C39 O10 C41 106.7(13) . . ?
C15 O11 C43 116.1(6) . . ?
C16 O12 C44 113.6(4) . . ?
C18 O13 C51 112.4(4) . . ?
C52 O14 C53 116.8(4) . . ?
C20 O16 C54 115.2(4) . . ?
C10' C1' C2' 118.7(5) . . ?
C10' C1' C6' 121.8(5) . . ?
C2' C1' C6' 119.5(5) . . ?
C3' C2' C1' 121.8(6) . . ?
C2' C3' C4' 117.9(6) . . ?
C2' C3' C21' 117.8(7) . . ?
C4' C3' C21' 124.1(6) . . ?
C5' C4' O3' 120.5(7) . . ?
C5' C4' C3' 121.8(6) . . ?
O3' C4' C3' 117.6(6) . . ?
C4' C5' O4' 119.4(5) . . ?
C4' C5' C6' 122.2(6) . . ?
O4' C5' C6' 118.4(5) . . ?
C7' C6' C1' 116.9(5) . . ?
C7' C6' C5' 126.6(5) . . ?
C1' C6' C5' 116.5(5) . . ?
C8' C7' O5' 115.8(5) . . ?
C8' C7' C6' 122.0(5) . . ?
O5' C7' C6' 122.1(5) . . ?
C7' C8' C9' 120.1(5) . . ?
C7' C8' C35' 120.6(5) . . ?
C9' C8' C35' 119.3(5) . . ?
C10' C9' O8' 121.7(5) . . ?
C10' C9' C8' 121.6(4) . . ?
O8' C9' C8' 116.5(4) . . ?
C9' C10' C1' 117.6(5) . . ?
C9' C10' C11' 121.3(4) . . ?
C1' C10' C11' 121.1(4) . . ?
C20' C11' C12' 118.6(5) . . ?
C20' C11' C10' 121.5(4) . . ?
C12' C11' C10' 119.9(4) . . ?
C17' C12' C13' 119.0(4) . . ?
C17' C12' C11' 121.0(4) . . ?
C13' C12' C11' 120.0(5) . . ?
C14' C13' C12' 123.4(5) . . ?
C13' C14' C15' 116.6(5) . . ?
C13' C14' C38' 122.9(5) . . ?
C15' C14' C38' 120.5(5) . . ?
C16' C15' O11' 119.8(5) . . ?
C16' C15' C14' 122.0(5) . . ?
O11' C15' C14' 118.1(5) . . ?
C15' C16' O12' 118.7(4) . . ?
C15' C16' C17' 120.9(5) . . ?
O12' C16' C17' 120.4(5) . . ?
C12' C17' C16' 118.2(4) . . ?
C12' C17' C18' 118.1(4) . . ?
C16' C17' C18' 123.7(5) . . ?
C19' C18' O13' 117.3(5) . . ?
C19' C18' C17' 119.8(5) . . ?
O13' C18' C17' 122.8(4) . . ?
C18' C19' C20' 121.7(5) . . ?
C18' C19' C52' 118.0(5) . . ?
C20' C19' C52' 120.3(5) . . ?
O16' C20' C11' 123.8(5) . . ?
O16' C20' C19' 115.1(5) . . ?
C11' C20' C19' 120.8(5) . . ?
C3' C21' C22' 112.4(7) . . ?
O1' C22' O2' 98.9(8) . . ?
O1' C22' C25' 89.5(12) . . ?
O2' C22' C25' 99.4(13) . . ?
O1' C22' C21' 121.3(11) . . ?
O2' C22' C21' 122.5(9) . . ?
C25' C22' C21' 118.5(10) . . ?
O1' C23' C24' 106.7(10) . . ?
O2' C24' C23' 100.2(9) . . ?
O4' C27' C28' 109.1(6) . . ?
C33' C28' C29' 117.9(9) . . ?
C33' C28' C27' 118.3(8) . . ?
C29' C28' C27' 123.7(10) . . ?
C28' C29' C30' 122.3(11) . . ?
C31' C30' C29' 117.4(10) . . ?
C30' C31' C32' 123.9(11) . . ?
C31' C32' C33' 116.9(13) . . ?
C28' C33' C32' 121.5(11) . . ?
O7' C35' O6' 125.7(5) . . ?
O7' C35' C8' 123.2(5) . . ?
O6' C35' C8' 111.1(4) . . ?
C14' C38' C39' 116.5(5) . . ?
O9' C39' O10' 106.4(5) . . ?
O9' C39' C38' 110.7(5) . . ?
O10' C39' C38' 110.0(5) . . ?
O9' C39' C42' 109.3(5) . . ?
O10' C39' C42' 109.8(5) . . ?
C38' C39' C42' 110.5(6) . . ?
O9' C40' C41' 104.4(6) . . ?
O10' C41' C40' 102.4(6) . . ?
O12' C44' C45' 107.8(5) . . ?
C50' C45' C46' 116.5(7) . . ?
C50' C45' C44' 120.0(6) . . ?
C46' C45' C44' 123.4(6) . . ?
C45' C46' C47' 120.6(8) . . ?
C48' C47' C46' 121.1(8) . . ?
C47' C48' C49' 120.0(7) . . ?
C48' C49' C50' 119.7(7) . . ?
C45' C50' C49' 121.9(7) . . ?
O15' C52' O14' 125.7(6) . . ?
O15' C52' C19' 123.8(6) . . ?
O14' C52' C19' 110.5(5) . . ?
C23' O1' C22' 114.7(9) . . ?
C24' O2' C22' 117.7(9) . . ?
C4' O3' C26' 116.1(6) . . ?
C5' O4' C27' 113.0(5) . . ?
C7' O5' C34' 113.0(5) . . ?
C35' O6' C36' 114.2(5) . . ?
C9' O8' C37' 115.0(4) . . ?
C39' O9' C40' 108.4(6) . . ?
C39' O10' C41' 105.0(5) . . ?
C15' O11' C43' 114.8(5) . . ?
C16' O12' C44' 113.1(4) . . ?
C18' O13' C51' 113.7(4) . . ?
C52' O14' C53' 114.6(6) . . ?
C54' O16' C20' 125.5(9) . . ?
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 C10 1.416(7) . ?
C1 C2 1.418(7) . ?
C1 C6 1.427(6) . ?
C2 C3 1.366(7) . ?
C3 C4 1.419(7) . ?
C3 C21 1.525(8) . ?
C4 O3 1.364(6) . ?
C4 C5 1.391(7) . ?
C5 O4 1.384(6) . ?
C5 C6 1.423(6) . ?
C6 C7 1.430(7) . ?
C7 C8 1.359(7) . ?
C7 O5 1.380(6) . ?
C8 C9 1.412(7) . ?
C8 C35 1.518(8) . ?
C9 C10 1.377(7) . ?
C9 O8 1.381(6) . ?
C10 C11 1.496(6) . ?
C11 C20 1.380(7) . ?
C11 C12 1.436(7) . ?
C12 C13 1.414(8) . ?
C12 C17 1.426(6) . ?
C13 C14 1.374(9) . ?
C14 C15 1.385(9) . ?
C14 C38 1.522(11) . ?
C15 C16 1.372(9) . ?
C15 O11 1.399(7) . ?
C16 O12 1.403(6) . ?
C16 C17 1.418(7) . ?
C17 C18 1.429(7) . ?
C18 C19 1.368(7) . ?
C18 O13 1.387(5) . ?
C19 C20 1.411(7) . ?
C19 C52 1.485(8) . ?
C20 O16 1.386(6) . ?
C21 C22 1.463(10) . ?
C22 O1 1.427(9) . ?
C22 O2 1.446(9) . ?
C22 C25 1.493(13) . ?
C23 O1 1.393(10) . ?
C23 C24 1.533(16) . ?
C24 O2 1.346(10) . ?
C26 O3 1.430(8) . ?
C27 O4 1.411(6) . ?
C27 C28 1.525(8) . ?
C28 C33 1.371(9) . ?
C28 C29 1.420(8) . ?
C29 C30 1.372(8) . ?
C30 C31 1.375(10) . ?
C31 C32 1.365(12) . ?
C32 C33 1.408(10) . ?
C34 O5 1.448(7) . ?
C35 O7 1.196(7) . ?
C35 O6 1.329(8) . ?
C36 O6 1.440(8) . ?
C37 O8 1.410(9) . ?
C38 C39 1.556(9) . ?
C39 O10 1.428(9) . ?
C39 O9 1.463(9) . ?
C39 C42 1.506(10) . ?
C40 O9 1.439(10) . ?
C40 C41 1.529(10) . ?
C41 O10 1.446(10) . ?
C43 O11 1.406(10) . ?
C44 O12 1.427(8) . ?
C44 C45 1.485(8) . ?
C45 C50 1.333(11) . ?
C45 C46 1.399(10) . ?
C46 C47 1.383(12) . ?
C47 C48 1.307(15) . ?
C48 C49 1.356(17) . ?
C49 C50 1.396(13) . ?
C51 O13 1.447(7) . ?
C52 O15 1.215(7) . ?
C52 O14 1.339(7) . ?
C53 O14 1.463(7) . ?
C54 O16 1.455(8) . ?
C1' C10' 1.432(7) . ?
C1' C2' 1.433(8) . ?
C1' C6' 1.432(8) . ?
C2' C3' 1.385(9) . ?
C3' C4' 1.413(10) . ?
C3' C21' 1.544(8) . ?
C4' C5' 1.359(9) . ?
C4' O3' 1.377(8) . ?
C5' O4' 1.397(8) . ?
C5' C6' 1.437(8) . ?
C6' C7' 1.402(8) . ?
C7' C8' 1.363(8) . ?
C7' O5' 1.398(7) . ?
C8' C9' 1.424(8) . ?
C8' C35' 1.494(8) . ?
C9' C10' 1.365(7) . ?
C9' O8' 1.390(6) . ?
C10' C11' 1.482(7) . ?
C11' C20' 1.387(7) . ?
C11' C12' 1.436(7) . ?
C12' C17' 1.414(7) . ?
C12' C13' 1.415(7) . ?
C13' C14' 1.379(7) . ?
C14' C15' 1.440(8) . ?
C14' C38' 1.505(8) . ?
C15' C16' 1.361(8) . ?
C15' O11' 1.379(6) . ?
C16' O12' 1.381(6) . ?
C16' C17' 1.438(7) . ?
C17' C18' 1.445(7) . ?
C18' C19' 1.373(7) . ?
C18' O13' 1.385(6) . ?
C19' C20' 1.404(8) . ?
C19' C52' 1.524(8) . ?
C20' O16' 1.379(7) . ?
C21' C22' 1.567(9) . ?
C22' O1' 1.439(10) . ?
C22' O2' 1.450(9) . ?
C22' C25' 1.489(10) . ?
C23' O1' 1.427(9) . ?
C23' C24' 1.515(9) . ?
C24' O2' 1.437(9) . ?
C26' O3' 1.459(10) . ?
C27' O4' 1.439(9) . ?
C27' C28' 1.475(11) . ?
C28' C33' 1.345(15) . ?
C28' C29' 1.360(12) . ?
C29' C30' 1.394(14) . ?
C30' C31' 1.298(16) . ?
C31' C32' 1.376(17) . ?
C32' C33' 1.391(15) . ?
C34' O5' 1.457(8) . ?
C35' O7' 1.208(7) . ?
C35' O6' 1.322(7) . ?
C36' O6' 1.442(7) . ?
C37' O8' 1.432(6) . ?
C38' C39' 1.511(10) . ?
C39' O9' 1.420(8) . ?
C39' O10' 1.431(7) . ?
C39' C42' 1.542(9) . ?
C40' O9' 1.435(10) . ?
C40' C41' 1.505(12) . ?
C41' O10' 1.437(8) . ?
C43' O11' 1.433(9) . ?
C44' O12' 1.458(7) . ?
C44' C45' 1.507(9) . ?
C45' C50' 1.346(10) . ?
C45' C46' 1.400(11) . ?
C46' C47' 1.409(11) . ?
C47' C48' 1.323(11) . ?
C48' C49' 1.350(11) . ?
C49' C50' 1.425(11) . ?
C51' O13' 1.451(7) . ?
C52' O15' 1.187(8) . ?
C52' O14' 1.318(7) . ?
C53' O14' 1.453(8) . ?
C54' O16' 1.242(11) . ?
loop_
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1 PubChem 139091366
