#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/01/7150124.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_7150124
loop_
_publ_author_name
'Austin, Kerrie A. B.'
'Banwell, Martin G.'
'Loong, David T. J.'
'Rae, A. David'
'Willis, Anthony C.'
_publ_section_title
;
 A chemoenzymatic total synthesis of the undecenolide (-)-cladospolide
 B via a mid-stage ring-closing metathesis and a late-stage
 photo-rearrangement of the E-isomer.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1081
_journal_page_last               1088
_journal_paper_doi               10.1039/b417685e
_journal_volume                  3
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C16 H26 O6 '
_chemical_formula_sum            'C16 H26 O6'
_chemical_formula_weight         314.378
_chemical_name_systematic
;
?
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_audit_update_record
;
2004-05-14 - Report on C16 H26 O6
by A. David Rae and Anthony C. Willis
for  David Loong and Martin Banwell

2004-05-14 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6850(2)
_cell_length_b                   18.6850(2)
_cell_length_c                   12.25390(10)
_cell_measurement_reflns_used    84318
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     3705.03(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'RAELS2000 (Rae 2000)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04581
_diffrn_orient_matrix_UB_12      -0.03903
_diffrn_orient_matrix_UB_13      0.01405
_diffrn_orient_matrix_UB_21      0.01085
_diffrn_orient_matrix_UB_22      -0.04840
_diffrn_orient_matrix_UB_23      0.03686
_diffrn_orient_matrix_UB_31      -0.01871
_diffrn_orient_matrix_UB_32      0.04542
_diffrn_orient_matrix_UB_33      0.06516
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            98252
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         .255
_refine_diff_density_min         -.230
_refine_ls_abs_structure_details
;
The enantiomer has been assigned by reference to an unchanging chiral
centre in the synthetic procedure.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.281
_refine_ls_goodness_of_fit_gt    1.292
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     707
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          .1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1 / ( σ²(Fo²) + 0.0009 × Fo²)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.050
_refine_ls_wR_factor_gt          0.048
_refine_ls_wR_factor_ref         0.048
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         1.93
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -20
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                5022
_reflns_number_total             5629
_reflns_threshold_expression     'I> 3.00 σ(I)'
_cod_data_source_file            b417685e.txt
_cod_data_source_block           mgb045_rae
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_original_cell_volume        3705.02(6)
_cod_original_sg_symbol_H-M      'P 31          '
_cod_original_formula_sum        'C16 H26 O6 '
_cod_database_code               7150124
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 -x+y,-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
C1 0.5333(2) 0.7476(2) 0.7351(3) 1.0 0.030(1) . Uani d ?
C2 0.5201(2) 0.7819(2) 0.6298(3) 1.0 0.028(1) . Uani d ?
C3 0.4439(2) 0.7172(2) 0.5690(3) 1.0 0.034(1) . Uani d ?
C4 0.4518(3) 0.6446(2) 0.5272(3) 1.0 0.040(1) . Uani d ?
C5 0.4288(2) 0.5755(2) 0.6120(4) 1.0 0.043(1) . Uani d ?
C6 0.4890(2) 0.5445(2) 0.6155(3) 1.0 0.040(1) . Uani d ?
C7 0.5372(3) 0.5514(2) 0.6976(3) 1.0 0.042(1) . Uani d ?
C8 0.5417(3) 0.5924(2) 0.8055(3) 1.0 0.039(1) . Uani d ?
C9 0.6065(2) 0.6835(2) 0.8095(3) 1.0 0.035(1) . Uani d ?
O10 0.5922(1) 0.7273(1) 0.7201(2) 1.0 0.032(1) . Uani d ?
C11 0.6940(2) 0.7007(2) 0.7925(2) 1.0 0.046(1) . Uani d ?
O12 0.4962(2) 0.7379(2) 0.8193(2) 1.0 0.041(1) . Uani d ?
O13 0.5108(2) 0.8510(1) 0.6597(2) 1.0 0.032(1) . Uani d ?
C14 0.5000(2) 0.8912(2) 0.5670(3) 1.0 0.032(1) . Uani d ?
C15 0.4268(2) 0.8276(2) 0.4959(2) 1.0 0.036(1) . Uani d ?
O16 0.4357(2) 0.7580(2) 0.4735(2) 1.0 0.036(1) . Uani d ?
O17 0.5705(2) 0.9219(2) 0.4981(2) 1.0 0.037(1) . Uani d ?
C18 0.6455(2) 0.9896(2) 0.5388(2) 1.0 0.046(1) . Uani d ?
C19 0.4875(2) 0.9593(2) 0.6139(2) 1.0 0.042(1) . Uani d ?
O20 0.3561(2) 0.8059(2) 0.5607(2) 1.0 0.044(1) . Uani d ?
C21 0.2795(2) 0.7425(2) 0.5179(2) 1.0 0.065(1) . Uani d ?
C22 0.4232(3) 0.8616(2) 0.3849(2) 1.0 0.047(1) . Uani d ?
C101 0.9251(2) 0.8018(2) 0.2630(3) 1.0 0.025(1) . Uani d ?
C102 0.8876(2) 0.8142(2) 0.3666(3) 1.0 0.026(1) . Uani d ?
C103 0.9500(2) 0.8900(2) 0.4312(3) 1.0 0.028(1) . Uani d ?
C104 1.0222(2) 0.8817(3) 0.4757(3) 1.0 0.037(1) . Uani d ?
C105 1.0937(2) 0.9088(2) 0.3926(3) 1.0 0.037(1) . Uani d ?
C106 1.1278(2) 0.8510(3) 0.3898(3) 1.0 0.040(1) . Uani d ?
C107 1.1236(2) 0.8033(3) 0.3059(3) 1.0 0.038(1) . Uani d ?
C108 1.0837(2) 0.8000(3) 0.1978(3) 1.0 0.037(1) . Uani d ?
C109 0.9935(2) 0.7323(2) 0.1921(3) 1.0 0.032(1) . Uani d ?
O110 0.9477(1) 0.7459(1) 0.2797(2) 1.0 0.026(1) . Uani d ?
C111 0.9791(2) 0.6458(2) 0.2084(2) 1.0 0.044(1) . Uani d ?
O112 0.9339(2) 0.8394(2) 0.1797(2) 1.0 0.036(1) . Uani d ?
O113 0.8187(1) 0.8225(1) 0.3357(2) 1.0 0.026(1) . Uani d ?
C114 0.7765(2) 0.8323(2) 0.4267(3) 1.0 0.031(1) . Uani d ?
C115 0.8387(2) 0.9067(2) 0.4980(2) 1.0 0.033(1) . Uani d ?
O116 0.9079(2) 0.8980(2) 0.5235(2) 1.0 0.034(1) . Uani d ?
O117 0.7472(2) 0.7641(2) 0.4979(2) 1.0 0.039(1) . Uani d ?
C118 0.6873(2) 0.6869(2) 0.4517(2) 1.0 0.053(1) . Uani d ?
C119 0.7088(2) 0.8449(3) 0.3785(2) 1.0 0.041(1) . Uani d ?
O120 0.8618(2) 0.9763(1) 0.4304(2) 1.0 0.040(1) . Uani d ?
C121 0.9230(3) 1.0541(2) 0.4726(2) 1.0 0.063(1) . Uani d ?
C122 0.8034(2) 0.9118(3) 0.6073(2) 1.0 0.046(1) . Uani d ?
C201 0.8612(2) 0.3993(2) 0.7394(3) 1.0 0.029(1) . Uani d ?
C202 0.8528(2) 0.4383(2) 0.6357(3) 1.0 0.028(1) . Uani d ?
C203 0.7752(2) 0.3781(2) 0.5720(3) 1.0 0.031(1) . Uani d ?
C204 0.7781(2) 0.3038(2) 0.5284(3) 1.0 0.038(1) . Uani d ?
C205 0.7447(2) 0.2312(2) 0.6091(3) 1.0 0.038(1) . Uani d ?
C206 0.7975(2) 0.1912(2) 0.6142(3) 1.0 0.037(1) . Uani d ?
C207 0.8427(2) 0.1922(2) 0.6981(3) 1.0 0.036(1) . Uani d ?
C208 0.8485(2) 0.2331(2) 0.8054(3) 1.0 0.037(1) . Uani d ?
C209 0.9209(2) 0.3215(2) 0.8123(3) 1.0 0.032(1) . Uani d ?
O210 0.9150(1) 0.3718(1) 0.7240(2) 1.0 0.030(1) . Uani d ?
C211 1.0038(2) 0.3268(2) 0.7968(2) 1.0 0.043(1) . Uani d ?
O212 0.8242(2) 0.3906(2) 0.8230(2) 1.0 0.041(1) . Uani d ?
O213 0.8483(2) 0.5093(1) 0.6679(2) 1.0 0.032(1) . Uani d ?
C214 0.8431(2) 0.5539(2) 0.5760(3) 1.0 0.035(1) . Uani d ?
C215 0.7677(2) 0.4951(2) 0.5051(2) 1.0 0.037(1) . Uani d ?
O216 0.7706(2) 0.4227(2) 0.4788(2) 1.0 0.035(1) . Uani d ?
O217 0.9128(2) 0.5789(2) 0.5067(2) 1.0 0.043(1) . Uani d ?
C218 0.9918(2) 0.6333(2) 0.5535(2) 1.0 0.056(1) . Uani d ?
C219 0.8382(3) 0.6261(2) 0.6241(2) 1.0 0.047(1) . Uani d ?
O220 0.6983(2) 0.4764(2) 0.5704(2) 1.0 0.044(1) . Uani d ?
C221 0.6198(2) 0.4183(2) 0.5263(2) 1.0 0.062(1) . Uani d ?
C222 0.7663(3) 0.5326(2) 0.3958(2) 1.0 0.050(1) . Uani d ?
H2 0.5723(34) 0.8081(31) 0.5862(41) 1.0 0.039(1) . Uani d ?
H3 0.3861(32) 0.6993(29) 0.6206(37) 1.0 0.035(1) . Uani d ?
H4A 0.4250(29) 0.6255(29) 0.4602(39) 1.0 0.032(1) . Uani d ?
H4B 0.5092(30) 0.6710(29) 0.4968(39) 1.0 0.032(1) . Uani d ?
H5A 0.4295(34) 0.5962(34) 0.6896(46) 1.0 0.046(1) . Uani d ?
H5B 0.3622(33) 0.5265(31) 0.5914(43) 1.0 0.046(1) . Uani d ?
H6 0.4857(34) 0.5199(35) 0.5437(43) 1.0 0.041(1) . Uani d ?
H7 0.5669(30) 0.5187(30) 0.6820(37) 1.0 0.032(1) . Uani d ?
H8A 0.4858(29) 0.5886(28) 0.8265(38) 1.0 0.032(1) . Uani d ?
H8B 0.5516(29) 0.5687(28) 0.8726(38) 1.0 0.032(1) . Uani d ?
H9 0.6010(30) 0.7063(31) 0.8776(41) 1.0 0.036(1) . Uani d ?
H11A 0.7068(9) 0.6693(16) 0.8451(17) 1.0 0.036(1) . Uani d ?
H11B 0.7331(6) 0.7596(7) 0.8024(25) 1.0 0.036(1) . Uani d ?
H11C 0.7002(8) 0.6846(18) 0.7187(11) 1.0 0.036(1) . Uani d ?
H18A 0.6916(8) 0.9954(13) 0.4938(17) 1.0 0.042(1) . Uani d ?
H18B 0.6528(11) 0.9781(11) 0.6149(12) 1.0 0.042(1) . Uani d ?
H18C 0.6415(10) 1.0400(8) 0.5345(23) 1.0 0.042(1) . Uani d ?
H19A 0.4881(21) 0.9952(13) 0.5555(8) 1.0 0.044(1) . Uani d ?
H19B 0.5317(12) 0.9926(13) 0.6656(21) 1.0 0.044(1) . Uani d ?
H19C 0.4345(11) 0.9354(6) 0.6519(24) 1.0 0.044(1) . Uani d ?
H21A 0.2361(8) 0.7292(20) 0.5724(17) 1.0 0.069(6) . Uani d ?
H21B 0.2846(11) 0.6937(11) 0.5025(33) 1.0 0.066(2) . Uani d ?
H21C 0.2672(15) 0.7628(12) 0.4505(20) 1.0 0.067(2) . Uani d ?
H22A 0.4165(23) 0.9099(15) 0.3934(8) 1.0 0.047(1) . Uani d ?
H22B 0.3766(14) 0.8196(10) 0.3429(13) 1.0 0.047(1) . Uani d ?
H22C 0.4743(11) 0.8779(21) 0.3445(14) 1.0 0.047(1) . Uani d ?
H102 0.8721(31) 0.7675(33) 0.4086(38) 1.0 0.037(1) . Uani d ?
H103 0.9683(30) 0.9372(29) 0.3833(39) 1.0 0.032(1) . Uani d ?
H104A 1.0480(26) 0.9219(28) 0.5380(40) 1.0 0.026(1) . Uani d ?
H104B 1.0056(27) 0.8207(29) 0.4960(35) 1.0 0.026(1) . Uani d ?
H105A 1.0760(34) 0.9168(32) 0.3175(47) 1.0 0.044(1) . Uani d ?
H105B 1.1291(35) 0.9552(35) 0.4107(44) 1.0 0.044(1) . Uani d ?
H106 1.1550(31) 0.8490(31) 0.4584(41) 1.0 0.036(1) . Uani d ?
H107 1.1486(27) 0.7616(28) 0.3018(35) 1.0 0.026(1) . Uani d ?
H108A 1.0875(29) 0.8559(31) 0.1842(37) 1.0 0.031(1) . Uani d ?
H108B 1.1151(29) 0.7912(29) 0.1432(37) 1.0 0.031(1) . Uani d ?
H109 0.9645(30) 0.7359(29) 0.1212(39) 1.0 0.033(1) . Uani d ?
H111A 1.0110(15) 0.6343(8) 0.1552(17) 1.0 0.034(1) . Uani d ?
H111B 0.9204(6) 0.6053(6) 0.1992(23) 1.0 0.034(1) . Uani d ?
H111C 0.9961(17) 0.6401(8) 0.2819(11) 1.0 0.034(1) . Uani d ?
H118A 0.6750(15) 0.6429(7) 0.5049(13) 1.0 0.041(1) . Uani d ?
H118B 0.7102(10) 0.6775(11) 0.3846(15) 1.0 0.041(1) . Uani d ?
H118C 0.6371(9) 0.6893(10) 0.4352(24) 1.0 0.041(1) . Uani d ?
H119A 0.6745(13) 0.8478(20) 0.4367(8) 1.0 0.040(1) . Uani d ?
H119B 0.6738(13) 0.7989(11) 0.3300(21) 1.0 0.040(1) . Uani d ?
H119C 0.7331(6) 0.8963(11) 0.3366(22) 1.0 0.040(1) . Uani d ?
H121A 0.9403(20) 1.0956(9) 0.4143(13) 1.0 0.066(6) . Uani d ?
H121B 0.9703(13) 1.0493(10) 0.4978(32) 1.0 0.064(2) . Uani d ?
H121C 0.8991(11) 1.0691(14) 0.5337(24) 1.0 0.065(2) . Uani d ?
H122A 0.7569(15) 0.9212(23) 0.5964(8) 1.0 0.046(1) . Uani d ?
H122B 0.8457(9) 0.9573(15) 0.6505(14) 1.0 0.046(1) . Uani d ?
H122C 0.7840(21) 0.8602(10) 0.6477(14) 1.0 0.046(1) . Uani d ?
H202 0.9012(33) 0.4602(30) 0.5907(40) 1.0 0.037(1) . Uani d ?
H203 0.7276(30) 0.3645(29) 0.6200(39) 1.0 0.032(1) . Uani d ?
H204A 0.7539(29) 0.2901(28) 0.4567(40) 1.0 0.030(1) . Uani d ?
H204B 0.8375(30) 0.3199(28) 0.5131(37) 1.0 0.030(1) . Uani d ?
H205A 0.7449(33) 0.2518(34) 0.6916(44) 1.0 0.043(1) . Uani d ?
H205B 0.6842(33) 0.1925(34) 0.5933(42) 1.0 0.043(1) . Uani d ?
H206 0.7932(32) 0.1556(32) 0.5490(40) 1.0 0.041(1) . Uani d ?
H207 0.8877(29) 0.1676(28) 0.6809(34) 1.0 0.032(1) . Uani d ?
H208A 0.7945(31) 0.2369(29) 0.8244(38) 1.0 0.035(1) . Uani d ?
H208B 0.8605(30) 0.2082(29) 0.8719(37) 1.0 0.035(1) . Uani d ?
H209 0.9198(31) 0.3507(31) 0.8831(41) 1.0 0.037(1) . Uani d ?
H211A 1.0081(9) 0.2871(14) 0.8443(19) 1.0 0.035(1) . Uani d ?
H211B 1.0485(6) 0.3823(8) 0.8147(24) 1.0 0.035(1) . Uani d ?
H211C 1.0101(10) 0.3145(19) 0.7210(9) 1.0 0.035(1) . Uani d ?
H218A 1.0347(7) 0.6337(16) 0.5066(16) 1.0 0.047(1) . Uani d ?
H218B 0.9940(10) 0.6130(13) 0.6266(13) 1.0 0.047(1) . Uani d ?
H218C 0.9990(11) 0.6889(8) 0.5581(24) 1.0 0.047(1) . Uani d ?
H219A 0.8344(21) 0.6598(13) 0.5657(8) 1.0 0.044(1) . Uani d ?
H219B 0.8874(11) 0.6607(12) 0.6678(22) 1.0 0.044(1) . Uani d ?
H219C 0.7894(12) 0.6060(6) 0.6707(22) 1.0 0.044(1) . Uani d ?
H221A 0.5780(8) 0.4017(20) 0.5840(13) 1.0 0.065(6) . Uani d ?
H221B 0.6224(11) 0.3701(13) 0.4996(31) 1.0 0.063(2) . Uani d ?
H221C 0.6070(13) 0.4447(11) 0.4659(23) 1.0 0.063(2) . Uani d ?
H222A 0.7622(23) 0.5823(14) 0.4069(8) 1.0 0.050(1) . Uani d ?
H222B 0.7188(14) 0.4929(10) 0.3528(14) 1.0 0.050(1) . Uani d ?
H222C 0.8169(12) 0.5475(21) 0.3552(14) 1.0 0.050(1) . Uani 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_IV_Table_2.2A
'H ' 'H ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2A
'O ' 'O ' 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2A
loop_
_diffrn_radiation_wavelength
0.71073
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.160
-1 -1 -1 0.160
2 -1 -1 0.100
-2 1 1 0.180
-3 5 -2 0.243
3 -5 2 0.231
1 -2 0 0.135
-1 2 0 0.298
17 -6 1 0.148
-2 -4 0 0.172
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O10 109.4(3) . . . yes
C2 C1 O12 126.1(3) . . . yes
O10 C1 O12 124.5(3) . . . yes
C1 C2 C3 111.4(3) . . . yes
C1 C2 O13 106.4(2) . . . yes
C1 C2 H2 109.6(28) . . . no
C3 C2 O13 110.7(3) . . . yes
C3 C2 H2 115.0(29) . . . no
O13 C2 H2 102.9(27) . . . no
C2 C3 C4 113.7(3) . . . yes
C2 C3 O16 106.3(3) . . . yes
C2 C3 H3 109.4(23) . . . no
C4 C3 O16 106.3(3) . . . yes
C4 C3 H3 115.0(24) . . . yes
O16 C3 H3 105.4(23) . . . yes
C3 C4 C5 114.1(3) . . . yes
C3 C4 H4A 111.4(28) . . . no
C3 C4 H4B 104.1(27) . . . no
C5 C4 H4A 113.5(29) . . . no
C5 C4 H4B 116.4(26) . . . no
H4A C4 H4B 95.7(39) . . . no
C4 C5 C6 113.1(3) . . . yes
C4 C5 H5A 111.4(30) . . . no
C4 C5 H5B 105.0(26) . . . no
C6 C5 H5A 104.4(29) . . . no
C6 C5 H5B 114.9(26) . . . no
H5A C5 H5B 108.1(41) . . . no
C5 C6 C7 126.4(4) . . . yes
C5 C6 H6 105.7(30) . . . no
C7 C6 H6 127.9(31) . . . no
C6 C7 C8 125.7(4) . . . yes
C6 C7 H7 110.3(26) . . . no
C8 C7 H7 123.7(26) . . . no
C7 C8 C9 114.1(3) . . . yes
C7 C8 H8A 112.4(26) . . . no
C7 C8 H8B 118.3(26) . . . no
C9 C8 H8A 106.2(25) . . . no
C9 C8 H8B 104.5(27) . . . no
H8A C8 H8B 99.7(37) . . . no
C8 C9 O10 109.6(3) . . . yes
C8 C9 C11 113.9(3) . . . yes
C8 C9 H9 108.8(29) . . . no
O10 C9 C11 104.9(2) . . . yes
O10 C9 H9 107.9(28) . . . no
C11 C9 H9 111.5(29) . . . no
C1 O10 C9 117.2(2) . . . yes
C9 C11 H11A 110.1(5) . . . no
C9 C11 H11B 110.1(5) . . . no
C9 C11 H11C 110.1(5) . . . no
H11A C11 H11B 108.8(5) . . . no
H11A C11 H11C 108.8(5) . . . no
H11B C11 H11C 108.8(5) . . . no
C2 O13 C14 112.4(2) . . . yes
O13 C14 C15 110.2(2) . . . yes
O13 C14 O17 109.8(2) . . . yes
O13 C14 C19 105.1(2) . . . yes
C15 C14 O17 105.1(2) . . . yes
C15 C14 C19 114.0(3) . . . yes
O17 C14 C19 112.7(3) . . . yes
C14 C15 O16 110.3(3) . . . yes
C14 C15 O20 104.1(2) . . . yes
C14 C15 C22 112.8(3) . . . yes
O16 C15 O20 111.5(3) . . . yes
O16 C15 C22 105.1(3) . . . yes
O20 C15 C22 113.1(3) . . . yes
C3 O16 C15 114.8(2) . . . yes
C14 O17 C18 116.8(2) . . . yes
O17 C18 H18A 108.7(7) . . . no
O17 C18 H18B 108.7(7) . . . no
O17 C18 H18C 108.7(7) . . . no
H18A C18 H18B 110.3(7) . . . no
H18A C18 H18C 110.3(7) . . . no
H18B C18 H18C 110.3(7) . . . no
C14 C19 H19A 110.1(5) . . . no
C14 C19 H19B 110.1(5) . . . no
C14 C19 H19C 110.1(5) . . . no
H19A C19 H19B 108.8(5) . . . no
H19A C19 H19C 108.8(5) . . . no
H19B C19 H19C 108.8(5) . . . no
C15 O20 C21 115.9(3) . . . yes
O20 C21 H21A 108.7(7) . . . no
O20 C21 H21B 108.7(7) . . . no
O20 C21 H21C 108.7(7) . . . no
H21A C21 H21B 110.3(7) . . . no
H21A C21 H21C 110.3(7) . . . no
H21B C21 H21C 110.3(7) . . . no
C15 C22 H22A 110.1(5) . . . no
C15 C22 H22B 110.1(5) . . . no
C15 C22 H22C 110.1(5) . . . no
H22A C22 H22B 108.8(5) . . . no
H22A C22 H22C 108.8(5) . . . no
H22B C22 H22C 108.8(5) . . . no
C102 C101 O110 110.1(3) . . . yes
C102 C101 O112 123.9(3) . . . yes
O110 C101 O112 125.9(3) . . . yes
C101 C102 C103 112.1(2) . . . yes
C101 C102 O113 107.7(2) . . . yes
C101 C102 H102 105.7(29) . . . no
C103 C102 O113 110.5(3) . . . yes
C103 C102 H102 108.6(30) . . . no
O113 C102 H102 112.1(31) . . . no
C102 C103 C104 113.1(3) . . . yes
C102 C103 O116 107.6(2) . . . yes
C102 C103 H103 106.7(28) . . . no
C104 C103 O116 106.7(3) . . . yes
C104 C103 H103 112.3(29) . . . no
O116 C103 H103 110.3(28) . . . no
C103 C104 C105 113.2(3) . . . yes
C103 C104 H104A 108.2(23) . . . no
C103 C104 H104B 113.4(24) . . . no
C105 C104 H104A 103.9(25) . . . no
C105 C104 H104B 104.4(23) . . . no
H104A C104 H104B 113.5(34) . . . no
C104 C105 C106 112.8(3) . . . yes
C104 C105 H105A 110.6(31) . . . no
C104 C105 H105B 106.0(37) . . . no
C106 C105 H105A 111.8(28) . . . no
C106 C105 H105B 111.1(36) . . . no
H105A C105 H105B 104.0(48) . . . no
C105 C106 C107 126.3(3) . . . yes
C105 C106 H106 114.5(28) . . . no
C107 C106 H106 119.2(28) . . . no
C106 C107 C108 124.6(3) . . . yes
C106 C107 H107 127.4(23) . . . no
C108 C107 H107 108.0(22) . . . no
C107 C108 C109 113.2(3) . . . yes
C107 C108 H108A 108.7(26) . . . no
C107 C108 H108B 106.9(27) . . . no
C109 C108 H108A 108.9(26) . . . no
C109 C108 H108B 110.2(28) . . . no
H108A C108 H108B 108.9(37) . . . no
C108 C109 O110 108.7(3) . . . yes
C108 C109 C111 114.4(3) . . . yes
C108 C109 H109 112.3(27) . . . no
O110 C109 C111 106.2(2) . . . yes
O110 C109 H109 103.3(26) . . . no
C111 C109 H109 111.0(26) . . . no
C101 O110 C109 117.8(2) . . . yes
C109 C111 H111A 110.1(5) . . . no
C109 C111 H111B 110.1(5) . . . no
C109 C111 H111C 110.1(5) . . . no
H111A C111 H111B 108.8(5) . . . no
H111A C111 H111C 108.8(5) . . . no
H111B C111 H111C 108.8(5) . . . no
C102 O113 C114 113.2(2) . . . yes
O113 C114 C115 109.7(2) . . . yes
O113 C114 O117 110.9(2) . . . yes
O113 C114 C119 105.8(2) . . . yes
C115 C114 O117 103.8(2) . . . yes
C115 C114 C119 112.8(3) . . . yes
O117 C114 C119 113.9(3) . . . yes
C114 C115 O116 109.7(2) . . . yes
C114 C115 O120 103.9(2) . . . yes
C114 C115 C122 113.4(3) . . . yes
O116 C115 O120 111.0(3) . . . yes
O116 C115 C122 105.3(2) . . . yes
O120 C115 C122 113.7(3) . . . yes
C103 O116 C115 114.8(2) . . . yes
C114 O117 C118 115.0(2) . . . yes
O117 C118 H118A 108.7(7) . . . no
O117 C118 H118B 108.7(7) . . . no
O117 C118 H118C 108.7(7) . . . no
H118A C118 H118B 110.3(7) . . . no
H118A C118 H118C 110.3(7) . . . no
H118B C118 H118C 110.3(7) . . . no
C114 C119 H119A 110.1(5) . . . no
C114 C119 H119B 110.1(5) . . . no
C114 C119 H119C 110.1(5) . . . no
H119A C119 H119B 108.8(5) . . . no
H119A C119 H119C 108.8(5) . . . no
H119B C119 H119C 108.8(5) . . . no
C115 O120 C121 116.5(3) . . . yes
O120 C121 H121A 108.7(7) . . . no
O120 C121 H121B 108.7(7) . . . no
O120 C121 H121C 108.7(7) . . . no
H121A C121 H121B 110.3(7) . . . no
H121A C121 H121C 110.3(7) . . . no
H121B C121 H121C 110.3(7) . . . no
C115 C122 H122A 110.1(5) . . . no
C115 C122 H122B 110.1(5) . . . no
C115 C122 H122C 110.1(5) . . . no
H122A C122 H122B 108.8(5) . . . no
H122A C122 H122C 108.8(5) . . . no
H122B C122 H122C 108.8(5) . . . no
C202 C201 O210 110.0(3) . . . yes
C202 C201 O212 126.2(3) . . . yes
O210 C201 O212 123.7(3) . . . yes
C201 C202 C203 111.2(3) . . . yes
C201 C202 O213 106.5(2) . . . yes
C201 C202 H202 112.7(30) . . . no
C203 C202 O213 110.5(3) . . . yes
C203 C202 H202 111.4(30) . . . no
O213 C202 H202 104.1(29) . . . no
C202 C203 C204 113.6(3) . . . yes
C202 C203 O216 106.7(3) . . . yes
C202 C203 H203 106.6(28) . . . no
C204 C203 O216 106.8(3) . . . yes
C204 C203 H203 114.6(27) . . . no
O216 C203 H203 108.3(27) . . . no
C203 C204 C205 113.4(3) . . . yes
C203 C204 H204A 109.9(27) . . . no
C203 C204 H204B 109.3(26) . . . no
C205 C204 H204A 115.1(27) . . . no
C205 C204 H204B 106.3(25) . . . no
H204A C204 H204B 102.1(38) . . . no
C204 C205 C206 112.8(3) . . . yes
C204 C205 H205A 111.1(29) . . . no
C204 C205 H205B 108.9(29) . . . no
C206 C205 H205A 104.5(27) . . . no
C206 C205 H205B 115.4(29) . . . no
H205A C205 H205B 103.7(42) . . . no
C205 C206 C207 126.5(3) . . . yes
C205 C206 H206 115.7(28) . . . no
C207 C206 H206 117.5(28) . . . no
C206 C207 C208 125.0(3) . . . yes
C206 C207 H207 115.8(21) . . . no
C208 C207 H207 118.6(22) . . . no
C207 C208 C209 113.6(3) . . . yes
C207 C208 H208A 113.1(26) . . . no
C207 C208 H208B 116.5(27) . . . no
C209 C208 H208A 105.7(25) . . . no
C209 C208 H208B 99.9(27) . . . no
H208A C208 H208B 106.6(36) . . . no
C208 C209 O210 109.9(3) . . . yes
C208 C209 C211 112.9(3) . . . yes
C208 C209 H209 112.2(28) . . . no
O210 C209 C211 105.5(2) . . . yes
O210 C209 H209 104.5(26) . . . no
C211 C209 H209 111.3(28) . . . no
C201 O210 C209 116.6(2) . . . yes
C209 C211 H211A 110.1(5) . . . no
C209 C211 H211B 110.1(5) . . . no
C209 C211 H211C 110.1(5) . . . no
H211A C211 H211B 108.8(5) . . . no
H211A C211 H211C 108.8(5) . . . no
H211B C211 H211C 108.8(5) . . . no
C202 O213 C214 112.0(2) . . . yes
O213 C214 C215 109.3(2) . . . yes
O213 C214 O217 110.1(3) . . . yes
O213 C214 C219 105.3(2) . . . yes
C215 C214 O217 104.9(2) . . . yes
C215 C214 C219 114.2(3) . . . yes
O217 C214 C219 113.1(3) . . . yes
C214 C215 O216 110.4(2) . . . yes
C214 C215 O220 104.8(2) . . . yes
C214 C215 C222 112.7(3) . . . yes
O216 C215 O220 111.2(3) . . . yes
O216 C215 C222 105.0(3) . . . yes
O220 C215 C222 112.9(3) . . . yes
C203 O216 C215 114.4(2) . . . yes
C214 O217 C218 116.4(3) . . . yes
O217 C218 H218A 108.7(7) . . . no
O217 C218 H218B 108.7(7) . . . no
O217 C218 H218C 108.7(7) . . . no
H218A C218 H218B 110.3(7) . . . no
H218A C218 H218C 110.3(7) . . . no
H218B C218 H218C 110.3(7) . . . no
C214 C219 H219A 110.1(5) . . . no
C214 C219 H219B 110.1(5) . . . no
C214 C219 H219C 110.1(5) . . . no
H219A C219 H219B 108.8(5) . . . no
H219A C219 H219C 108.8(5) . . . no
H219B C219 H219C 108.8(5) . . . no
C215 O220 C221 116.2(3) . . . yes
O220 C221 H221A 108.7(7) . . . no
O220 C221 H221B 108.7(7) . . . no
O220 C221 H221C 108.7(7) . . . no
H221A C221 H221B 110.3(7) . . . no
H221A C221 H221C 110.3(7) . . . no
H221B C221 H221C 110.3(7) . . . no
C215 C222 H222A 110.1(5) . . . no
C215 C222 H222B 110.1(5) . . . no
C215 C222 H222C 110.1(5) . . . no
H222A C222 H222B 108.8(5) . . . no
H222A C222 H222C 108.8(5) . . . no
H222B C222 H222C 108.8(5) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.516(5) . . yes
C1 O10 1.344(4) . . yes
C1 O12 1.205(4) . . yes
C2 C3 1.524(5) . . yes
C2 O13 1.434(4) . . yes
C2 H2 0.999(53) . . no
C3 C4 1.524(5) . . yes
C3 O16 1.447(4) . . yes
C3 H3 1.148(51) . . no
C4 C5 1.542(5) . . yes
C4 H4A 0.934(47) . . no
C4 H4B 1.002(48) . . no
C5 C6 1.503(5) . . yes
C5 H5A 1.024(57) . . no
C5 H5B 1.145(52) . . no
C6 C7 1.313(6) . . yes
C6 H6 0.979(54) . . no
C7 C8 1.509(5) . . yes
C7 H7 1.027(47) . . no
C8 C9 1.518(5) . . yes
C8 H8A 1.043(49) . . no
C8 H8B 0.993(46) . . no
C9 O10 1.470(4) . . yes
C9 C11 1.513(3) . . yes
C9 H9 0.966(51) . . no
C11 H11A 0.978(8) . . no
C11 H11B 0.978(8) . . no
C11 H11C 0.978(8) . . no
O13 C14 1.430(4) . . yes
C14 C15 1.555(5) . . yes
C14 O17 1.420(4) . . yes
C14 C19 1.518(2) . . yes
C15 O16 1.417(4) . . yes
C15 O20 1.416(4) . . yes
C15 C22 1.517(2) . . yes
O17 C18 1.429(2) . . yes
C18 H18A 0.982(11) . . no
C18 H18B 0.982(11) . . no
C18 H18C 0.982(11) . . no
C19 H19A 0.978(8) . . no
C19 H19B 0.978(8) . . no
C19 H19C 0.978(8) . . no
O20 C21 1.424(2) . . yes
C21 H21A 0.982(11) . . no
C21 H21B 0.982(11) . . no
C21 H21C 0.982(11) . . no
C22 H22A 0.978(8) . . no
C22 H22B 0.978(8) . . no
C22 H22C 0.978(8) . . no
C101 C102 1.523(4) . . yes
C101 O110 1.325(4) . . yes
C101 O112 1.201(4) . . yes
C102 C103 1.530(4) . . yes
C102 O113 1.422(4) . . yes
C102 H102 0.927(53) . . no
C103 C104 1.531(5) . . yes
C103 O116 1.427(4) . . yes
C103 H103 0.969(47) . . no
C104 C105 1.551(5) . . yes
C104 H104A 1.008(48) . . no
C104 H104B 1.051(47) . . no
C105 C106 1.504(6) . . yes
C105 H105A 1.014(58) . . no
C105 H105B 0.815(57) . . no
C106 C107 1.335(6) . . yes
C106 H106 0.992(50) . . no
C107 C108 1.505(5) . . yes
C107 H107 1.091(45) . . no
C108 C109 1.521(5) . . yes
C108 H108A 1.024(50) . . no
C108 H108B 0.956(46) . . no
C109 O110 1.472(4) . . yes
C109 C111 1.513(3) . . yes
C109 H109 1.044(49) . . no
C111 H111A 0.978(8) . . no
C111 H111B 0.978(8) . . no
C111 H111C 0.978(8) . . no
O113 C114 1.430(4) . . yes
C114 C115 1.559(5) . . yes
C114 O117 1.408(4) . . yes
C114 C119 1.518(2) . . yes
C115 O116 1.417(4) . . yes
C115 O120 1.414(4) . . yes
C115 C122 1.517(2) . . yes
O117 C118 1.429(2) . . yes
C118 H118A 0.982(11) . . no
C118 H118B 0.982(11) . . no
C118 H118C 0.982(11) . . no
C119 H119A 0.978(8) . . no
C119 H119B 0.978(8) . . no
C119 H119C 0.978(8) . . no
O120 C121 1.424(2) . . yes
C121 H121A 0.982(11) . . no
C121 H121B 0.982(11) . . no
C121 H121C 0.982(11) . . no
C122 H122A 0.978(8) . . no
C122 H122B 0.978(8) . . no
C122 H122C 0.978(8) . . no
C201 C202 1.513(4) . . yes
C201 O210 1.350(4) . . yes
C201 O212 1.200(4) . . yes
C202 C203 1.531(5) . . yes
C202 O213 1.427(4) . . yes
C202 H202 0.960(51) . . no
C203 C204 1.513(5) . . yes
C203 O216 1.441(4) . . yes
C203 H203 0.987(49) . . no
C204 C205 1.537(5) . . yes
C204 H204A 0.962(48) . . no
C204 H204B 1.013(48) . . no
C205 C206 1.509(5) . . yes
C205 H205A 1.081(54) . . no
C205 H205B 1.010(53) . . no
C206 C207 1.323(5) . . yes
C206 H206 1.016(50) . . no
C207 C208 1.497(5) . . yes
C207 H207 1.162(46) . . no
C208 C209 1.526(5) . . yes
C208 H208A 1.072(51) . . no
C208 H208B 1.017(46) . . no
C209 O210 1.474(4) . . yes
C209 C211 1.513(3) . . yes
C209 H209 1.032(51) . . no
C211 H211A 0.978(8) . . no
C211 H211B 0.978(8) . . no
C211 H211C 0.978(8) . . no
O213 C214 1.433(4) . . yes
C214 C215 1.549(5) . . yes
C214 O217 1.423(4) . . yes
C214 C219 1.518(2) . . yes
C215 O216 1.419(4) . . yes
C215 O220 1.411(4) . . yes
C215 C222 1.517(2) . . yes
O217 C218 1.429(2) . . yes
C218 H218A 0.982(11) . . no
C218 H218B 0.982(11) . . no
C218 H218C 0.982(11) . . no
C219 H219A 0.978(8) . . no
C219 H219B 0.978(8) . . no
C219 H219C 0.978(8) . . no
O220 C221 1.424(2) . . yes
C221 H221A 0.982(11) . . no
C221 H221B 0.982(11) . . no
C221 H221C 0.982(11) . . no
C222 H222A 0.978(8) . . no
C222 H222B 0.978(8) . . no
C222 H222C 0.978(8) . . no
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
_geom_torsion_publ_flag
C3 C2 C1 O10 100.5(3) . . . . no
O13 C2 C1 O10 -138.7(3) . . . . no
C3 C2 C1 O12 -78.1(4) . . . . no
O13 C2 C1 O12 42.7(4) . . . . no
C9 O10 C1 C2 -172.7(3) . . . . no
C9 O10 C1 O12 5.9(5) . . . . no
C4 C3 C2 C1 -66.0(4) . . . . no
O16 C3 C2 C1 177.4(3) . . . . no
C4 C3 C2 O13 175.8(3) . . . . no
O16 C3 C2 O13 59.2(3) . . . . no
C14 O13 C2 C1 178.4(3) . . . . no
C14 O13 C2 C3 -60.3(3) . . . . no
C5 C4 C3 C2 85.2(4) . . . . no
C5 C4 C3 O16 -158.2(3) . . . . no
C15 O16 C3 C2 -59.0(3) . . . . no
C15 O16 C3 C4 179.5(3) . . . . no
C6 C5 C4 C3 -135.4(3) . . . . no
C7 C6 C5 C4 114.9(4) . . . . no
C8 C7 C6 C5 -0.2(7) . . . . no
C9 C8 C7 C6 -91.6(5) . . . . no
O10 C9 C8 C7 55.5(4) . . . . no
C11 C9 C8 C7 -61.6(4) . . . . no
C1 O10 C9 C8 80.4(3) . . . . no
C1 O10 C9 C11 -157.0(3) . . . . no
C15 C14 O13 C2 54.3(3) . . . . no
O17 C14 O13 C2 -61.0(3) . . . . no
C19 C14 O13 C2 177.5(3) . . . . no
O16 C15 C14 O13 -50.6(3) . . . . no
O20 C15 C14 O13 69.2(3) . . . . no
C22 C15 C14 O13 -167.8(3) . . . . no
O16 C15 C14 O17 67.6(3) . . . . no
O20 C15 C14 O17 -172.6(2) . . . . no
C22 C15 C14 O17 -49.5(3) . . . . no
O16 C15 C14 C19 -168.5(2) . . . . no
O20 C15 C14 C19 -48.7(3) . . . . no
C22 C15 C14 C19 74.4(3) . . . . no
C18 O17 C14 O13 -69.2(3) . . . . no
C18 O17 C14 C15 172.3(2) . . . . no
C18 O17 C14 C19 47.6(4) . . . . no
C3 O16 C15 C14 55.6(3) . . . . no
C3 O16 C15 O20 -59.5(3) . . . . no
C3 O16 C15 C22 177.5(3) . . . . no
C21 O20 C15 C14 -175.2(3) . . . . no
C21 O20 C15 O16 -56.2(3) . . . . no
C21 O20 C15 C22 62.0(4) . . . . no
C103 C102 C101 O110 98.2(3) . . . . no
O113 C102 C101 O110 -140.0(3) . . . . no
C103 C102 C101 O112 -80.3(4) . . . . no
O113 C102 C101 O112 41.5(4) . . . . no
C109 O110 C101 C102 -173.5(2) . . . . no
C109 O110 C101 O112 4.9(5) . . . . no
C104 C103 C102 C101 -64.9(4) . . . . no
O116 C103 C102 C101 177.5(2) . . . . no
C104 C103 C102 O113 175.0(3) . . . . no
O116 C103 C102 O113 57.3(3) . . . . no
C114 O113 C102 C101 178.4(2) . . . . no
C114 O113 C102 C103 -58.8(3) . . . . no
C105 C104 C103 C102 86.0(4) . . . . no
C105 C104 C103 O116 -155.8(3) . . . . no
C115 O116 C103 C102 -58.5(3) . . . . no
C115 O116 C103 C104 179.8(3) . . . . no
C106 C105 C104 C103 -137.2(3) . . . . no
C107 C106 C105 C104 114.2(4) . . . . no
C108 C107 C106 C105 0.5(6) . . . . no
C109 C108 C107 C106 -92.8(5) . . . . no
O110 C109 C108 C107 58.3(4) . . . . no
C111 C109 C108 C107 -60.3(4) . . . . no
C101 O110 C109 C108 80.4(3) . . . . no
C101 O110 C109 C111 -156.0(3) . . . . no
C115 C114 O113 C102 55.0(3) . . . . no
O117 C114 O113 C102 -59.2(3) . . . . no
C119 C114 O113 C102 176.9(3) . . . . no
O116 C115 C114 O113 -51.6(3) . . . . no
O120 C115 C114 O113 67.1(3) . . . . no
C122 C115 C114 O113 -168.9(2) . . . . no
O116 C115 C114 O117 67.0(3) . . . . no
O120 C115 C114 O117 -174.2(2) . . . . no
C122 C115 C114 O117 -50.3(3) . . . . no
O116 C115 C114 C119 -169.3(2) . . . . no
O120 C115 C114 C119 -50.5(3) . . . . no
C122 C115 C114 C119 73.4(3) . . . . no
C118 O117 C114 O113 -63.0(3) . . . . no
C118 O117 C114 C115 179.2(3) . . . . no
C118 O117 C114 C119 56.2(4) . . . . no
C103 O116 C115 C114 56.3(3) . . . . no
C103 O116 C115 O120 -58.1(3) . . . . no
C103 O116 C115 C122 178.6(3) . . . . no
C121 O120 C115 C114 -176.4(3) . . . . no
C121 O120 C115 O116 -58.5(3) . . . . no
C121 O120 C115 C122 59.9(4) . . . . no
C203 C202 C201 O210 99.0(3) . . . . no
O213 C202 C201 O210 -140.5(3) . . . . no
C203 C202 C201 O212 -78.6(4) . . . . no
O213 C202 C201 O212 41.9(4) . . . . no
C209 O210 C201 C202 -171.4(3) . . . . no
C209 O210 C201 O212 6.3(5) . . . . no
C204 C203 C202 C201 -65.8(4) . . . . no
O216 C203 C202 C201 176.8(2) . . . . no
C204 C203 C202 O213 176.0(3) . . . . no
O216 C203 C202 O213 58.7(3) . . . . no
C214 O213 C202 C201 177.9(3) . . . . no
C214 O213 C202 C203 -61.1(3) . . . . no
C205 C204 C203 C202 88.6(4) . . . . no
C205 C204 C203 O216 -154.1(3) . . . . no
C215 O216 C203 C202 -58.1(3) . . . . no
C215 O216 C203 C204 -179.9(3) . . . . no
C206 C205 C204 C203 -136.9(3) . . . . no
C207 C206 C205 C204 112.3(4) . . . . no
C208 C207 C206 C205 0.9(6) . . . . no
C209 C208 C207 C206 -93.3(4) . . . . no
O210 C209 C208 C207 57.3(4) . . . . no
C211 C209 C208 C207 -60.1(4) . . . . no
C201 O210 C209 C208 79.0(3) . . . . no
C201 O210 C209 C211 -159.0(3) . . . . no
C215 C214 O213 C202 56.4(3) . . . . no
O217 C214 O213 C202 -58.3(3) . . . . no
C219 C214 O213 C202 179.5(3) . . . . no
O216 C215 C214 O213 -52.6(3) . . . . no
O220 C215 C214 O213 67.2(3) . . . . no
C222 C215 C214 O213 -169.7(3) . . . . no
O216 C215 C214 O217 65.4(3) . . . . no
O220 C215 C214 O217 -174.8(2) . . . . no
C222 C215 C214 O217 -51.6(3) . . . . no
O216 C215 C214 C219 -170.2(2) . . . . no
O220 C215 C214 C219 -50.4(3) . . . . no
C222 C215 C214 C219 72.7(4) . . . . no
C218 O217 C214 O213 -61.4(3) . . . . no
C218 O217 C214 C215 -178.9(3) . . . . no
C218 O217 C214 C219 56.0(4) . . . . no
C203 O216 C215 C214 56.3(3) . . . . no
C203 O216 C215 O220 -59.6(3) . . . . no
C203 O216 C215 C222 178.0(3) . . . . no
C221 O220 C215 C214 -176.2(3) . . . . no
C221 O220 C215 O216 -57.0(3) . . . . no
C221 O220 C215 C222 60.7(4) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24730510
