#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:27:30 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126644.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_7126644
loop_
_publ_author_name
'Barnes, Timothy H.'
'Johnson, Kara F.'
'Gorden, John D.'
'Merner, Bradley L.'
_publ_section_title
;
 A macrocycle directed total synthesis of di-O-methylendiandrin A.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8747
_journal_page_last               8749
_journal_paper_doi               10.1039/d0cc03302b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         ' C26H32O6'
_chemical_formula_sum            'C26 H32 O6'
_chemical_formula_weight         440.51
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-07-05 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.2020(10)
_cell_angle_beta                 99.4460(10)
_cell_angle_gamma                90.5440(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3978(2)
_cell_length_b                   17.6152(4)
_cell_length_c                   18.2995(5)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      74.4886
_cell_measurement_theta_min      3.7945
_cell_volume                     2326.96(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86797
_diffrn_reflns_theta_full        74.54
_diffrn_reflns_theta_max         74.54
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0340
_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)+(0.0419P)²+0.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                8605
_reflns_number_total             9475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03302b2.cif
_cod_data_source_block           Merner061219
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126644.cif.
;
_cod_database_code               7126644
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O101 0.45310(10) 0.34803(4) 0.14309(4) 0.01889(16) Uani d . . . 1 . .
O O108 1.13740(10) 0.62714(4) 0.14569(4) 0.01801(16) Uani d . . . 1 . .
O O110 1.21474(12) 0.40382(4) 0.28002(4) 0.02569(18) Uani d . . . 1 . .
O O113 0.85730(11) 0.46357(4) 0.38974(5) 0.02433(18) Uani d . . . 1 . .
O O115 1.18100(11) 0.75428(4) 0.25133(4) 0.02050(16) Uani d . . . 1 . .
O O120 0.48912(10) 0.20155(4) 0.13496(4) 0.01888(16) Uani d . . . 1 . .
C C102 0.47137(15) 0.42688(6) 0.13281(6) 0.0178(2) Uani d . . . 1 . .
H H10A 0.47784 0.460164 0.181626 0.021 Uiso calc U . R 1 . .
H H10B 0.362039 0.440592 0.098863 0.021 Uiso calc U . R 1 . .
C C103 0.64207(15) 0.44097(6) 0.10007(6) 0.0187(2) Uani d . . . 1 . .
H H10C 0.633571 0.408305 0.050819 0.022 Uiso calc U . R 1 . .
H H10D 0.750434 0.425498 0.1334 0.022 Uiso calc U . R 1 . .
C C104 0.66980(15) 0.52461(6) 0.09008(6) 0.0177(2) Uani d . . . 1 . .
H H10E 0.692275 0.556961 0.139774 0.021 Uiso calc U . R 1 . .
H H10F 0.557082 0.541996 0.060878 0.021 Uiso calc U . R 1 . .
C C105 0.83151(15) 0.53442(6) 0.04968(6) 0.0175(2) Uani d . . . 1 . .
H H10G 0.802046 0.505743 -0.001645 0.021 Uiso calc U . R 1 . .
H H10H 0.939699 0.51095 0.076001 0.021 Uiso calc U . R 1 . .
C C106 0.88294(15) 0.61752(6) 0.04431(6) 0.0186(2) Uani d . . . 1 . .
H H10I 0.970665 0.617616 0.008876 0.022 Uiso calc U . R 1 . .
H H10J 0.771492 0.643198 0.023731 0.022 Uiso calc U . R 1 . .
C C107 0.96780(15) 0.66312(6) 0.11893(6) 0.0179(2) Uani d . . . 1 . .
H H10K 0.993468 0.716892 0.112776 0.022 Uiso calc U . R 1 . .
H H10L 0.882563 0.663208 0.155371 0.022 Uiso calc U . R 1 . .
C C109 1.17872(14) 0.54819(6) 0.24086(6) 0.0168(2) Uani d . . . 1 . .
H H109 1.161015 0.504669 0.202962 0.02 Uiso calc U . R 1 . .
C C110 1.22211(14) 0.45644(6) 0.33188(6) 0.0175(2) Uani d . . . 1 . .
C C111 1.23669(14) 0.43750(6) 0.41145(6) 0.0178(2) Uani d . . . 1 . .
H H111 1.212381 0.484288 0.445858 0.021 Uiso calc U . R 1 . .
C C112 1.09201(14) 0.37368(6) 0.41133(6) 0.0170(2) Uani d . . . 1 . .
H H112 1.126141 0.325436 0.381547 0.02 Uiso calc U . R 1 . .
C C113 0.90601(14) 0.39797(6) 0.37362(6) 0.0173(2) Uani d . . . 1 . .
C C114 0.66895(14) 0.37220(6) 0.26042(6) 0.0170(2) Uani d . . . 1 . .
H H114 0.652403 0.425974 0.264737 0.02 Uiso calc U . R 1 . .
C C115 1.19443(14) 0.68555(6) 0.27650(6) 0.0169(2) Uani d . . . 1 . .
C C116 1.23118(15) 0.67516(6) 0.35155(6) 0.0184(2) Uani d . . . 1 . .
H H116 1.249753 0.71856 0.389581 0.022 Uiso calc U . R 1 . .
C C117 1.24086(14) 0.60143(6) 0.37115(6) 0.0174(2) Uani d . . . 1 . .
H H117 1.264861 0.595093 0.422496 0.021 Uiso calc U . R 1 . .
C C118 0.81042(14) 0.26349(6) 0.30988(6) 0.0173(2) Uani d . . . 1 . .
H H118 0.894231 0.24285 0.34648 0.021 Uiso calc U . R 1 . .
C C119 0.70626(14) 0.21431(6) 0.25152(6) 0.0172(2) Uani d . . . 1 . .
H H119 0.715076 0.160325 0.249727 0.021 Uiso calc U . R 1 . .
C C120 0.58954(14) 0.24405(6) 0.19593(6) 0.0161(2) Uani d . . . 1 . .
C C121 1.16745(14) 0.62026(6) 0.22038(6) 0.0161(2) Uani d . . . 1 . .
C C122 1.21573(14) 0.53708(6) 0.31631(6) 0.0164(2) Uani d . . . 1 . .
C C123 0.79299(14) 0.34243(6) 0.31512(6) 0.0166(2) Uani d . . . 1 . .
C C124 0.57101(14) 0.32427(6) 0.20057(6) 0.0162(2) Uani d . . . 1 . .
C C125 0.50126(16) 0.11981(6) 0.12969(6) 0.0213(2) Uani d . . . 1 . .
H H12A 0.420174 0.095223 0.084534 0.032 Uiso calc U . R 1 . .
H H12B 0.463994 0.102898 0.173922 0.032 Uiso calc U . R 1 . .
H H12C 0.627913 0.105432 0.12701 0.032 Uiso calc U . R 1 . .
C C126 1.21532(16) 0.82236(6) 0.30534(6) 0.0222(2) Uani d . . . 1 . .
H H12D 1.206278 0.867557 0.279485 0.033 Uiso calc U . R 1 . .
H H12E 1.338604 0.821328 0.334515 0.033 Uiso calc U . R 1 . .
H H12F 1.124536 0.824753 0.338978 0.033 Uiso calc U . R 1 . .
C C127 1.43218(16) 0.41155(7) 0.43596(7) 0.0272(3) Uani d . . . 1 . .
H H12G 1.446206 0.401268 0.487794 0.041 Uiso calc U . R 1 . .
H H12H 1.520663 0.4521 0.4325 0.041 Uiso calc U . R 1 . .
H H12I 1.454381 0.364716 0.403211 0.041 Uiso calc U . R 1 . .
C C128 1.07962(17) 0.35796(7) 0.49073(6) 0.0256(2) Uani d . . . 1 . .
H H12J 0.981842 0.319331 0.488391 0.038 Uiso calc U . R 1 . .
H H12K 1.052408 0.405544 0.521188 0.038 Uiso calc U . R 1 . .
H H12L 1.196708 0.338982 0.513324 0.038 Uiso calc U . R 1 . .
O O1 -0.04536(10) 1.04423(4) 0.13262(4) 0.02036(16) Uani d . . . 1 . .
O O8 0.64167(10) 0.76973(4) 0.14561(4) 0.01860(16) Uani d . . . 1 . .
O O10 0.72317(12) 1.03299(4) 0.28076(5) 0.02670(19) Uani d . . . 1 . .
O O13 0.34965(11) 0.99761(5) 0.38174(5) 0.02528(18) Uani d . . . 1 . .
O O15 0.68144(11) 0.67357(4) 0.25131(4) 0.01967(16) Uani d . . . 1 . .
O O20 -0.01141(10) 1.18965(4) 0.13148(4) 0.01957(16) Uani d . . . 1 . .
C C2 -0.02793(15) 0.96248(6) 0.11804(6) 0.0202(2) Uani d . . . 1 . .
H H2A -0.136398 0.939691 0.082266 0.024 Uiso calc U . R 1 . .
H H2AB -0.025267 0.940827 0.165227 0.024 Uiso calc U . R 1 . .
C C3 0.14447(15) 0.94080(6) 0.08603(6) 0.0205(2) Uani d . . . 1 . .
H H3A 0.251706 0.968188 0.119097 0.025 Uiso calc U . R 1 . .
H H3AB 0.135584 0.957573 0.036215 0.025 Uiso calc U . R 1 . .
C C4 0.17420(15) 0.85474(6) 0.07830(6) 0.0201(2) Uani d . . . 1 . .
H H4A 0.063581 0.827214 0.047919 0.024 Uiso calc U . R 1 . .
H H4AB 0.190932 0.838579 0.128559 0.024 Uiso calc U . R 1 . .
C C5 0.34060(16) 0.83215(6) 0.04165(6) 0.0206(2) Uani d . . . 1 . .
H H5A 0.447052 0.865311 0.067996 0.025 Uiso calc U . R 1 . .
H H5AB 0.315956 0.842324 -0.010836 0.025 Uiso calc U . R 1 . .
C C6 0.39178(16) 0.74817(6) 0.04187(6) 0.0215(2) Uani d . . . 1 . .
H H6A 0.281414 0.715103 0.020483 0.026 Uiso calc U . R 1 . .
H H6AB 0.48409 0.736338 0.00873 0.026 Uiso calc U . R 1 . .
C C7 0.46778(15) 0.72798(6) 0.11855(6) 0.0188(2) Uani d . . . 1 . .
H H7A 0.38073 0.742291 0.153517 0.023 Uiso calc U . R 1 . .
H H7AB 0.485966 0.672066 0.115182 0.023 Uiso calc U . R 1 . .
C C9 0.68469(14) 0.87676(6) 0.24092(6) 0.0168(2) Uani d . . . 1 . .
H H9 0.668585 0.908997 0.203086 0.02 Uiso calc U . R 1 . .
C C10 0.72486(14) 0.99544(6) 0.33212(6) 0.0177(2) Uani d . . . 1 . .
C C11 0.72865(15) 1.03741(6) 0.41123(6) 0.0182(2) Uani d . . . 1 . .
H H11 0.701867 1.000008 0.444656 0.022 Uiso calc U . R 1 . .
C C12 0.57977(15) 1.09835(6) 0.40826(6) 0.0174(2) Uani d . . . 1 . .
H H12 0.615537 1.138582 0.379407 0.021 Uiso calc U . R 1 . .
C C13 0.39712(15) 1.05999(6) 0.36747(6) 0.0176(2) Uani d . . . 1 . .
C C14 0.16514(14) 1.05219(6) 0.25174(6) 0.0177(2) Uani d . . . 1 . .
H H14 0.14926 0.999009 0.253835 0.021 Uiso calc U . R 1 . .
C C15 0.69693(14) 0.75006(6) 0.27633(6) 0.0161(2) Uani d . . . 1 . .
C C16 0.73437(14) 0.78274(6) 0.35139(6) 0.0176(2) Uani d . . . 1 . .
H H16 0.752896 0.750657 0.38933 0.021 Uiso calc U . R 1 . .
C C17 0.74481(14) 0.86230(6) 0.37113(6) 0.0169(2) Uani d . . . 1 . .
H H17 0.768669 0.883998 0.422495 0.02 Uiso calc U . R 1 . .
C C18 0.30261(14) 1.17622(6) 0.30680(6) 0.0169(2) Uani d . . . 1 . .
H H18 0.384395 1.207451 0.345002 0.02 Uiso calc U . R 1 . .
C C19 0.20069(14) 1.20928(6) 0.24930(6) 0.0169(2) Uani d . . . 1 . .
H H19 0.208982 1.263181 0.2496 0.02 Uiso calc U . R 1 . .
C C20 0.08697(14) 1.16356(6) 0.19152(6) 0.0165(2) Uani d . . . 1 . .
C C21 0.67220(14) 0.79857(6) 0.22038(6) 0.0161(2) Uani d . . . 1 . .
C C22 0.72058(14) 0.91022(6) 0.31627(6) 0.0160(2) Uani d . . . 1 . .
C C23 0.28581(14) 1.09791(6) 0.30884(6) 0.0170(2) Uani d . . . 1 . .
C C24 0.06937(14) 1.08378(6) 0.19261(6) 0.0169(2) Uani d . . . 1 . .
C C25 0.00721(16) 1.27013(6) 0.12843(7) 0.0228(2) Uani d . . . 1 . .
H H25A -0.070883 1.282632 0.083356 0.034 Uiso calc U . R 1 . .
H H25B 0.135354 1.283439 0.126943 0.034 Uiso calc U . R 1 . .
H H25C -0.030098 1.299357 0.172898 0.034 Uiso calc U . R 1 . .
C C26 0.71171(16) 0.62223(6) 0.30589(6) 0.0213(2) Uani d . . . 1 . .
H H26A 0.701259 0.569124 0.280451 0.032 Uiso calc U . R 1 . .
H H26B 0.619938 0.630157 0.339004 0.032 Uiso calc U . R 1 . .
H H26C 0.834648 0.632307 0.335534 0.032 Uiso calc U . R 1 . .
C C27 0.92139(16) 1.07407(7) 0.43956(7) 0.0286(3) Uani d . . . 1 . .
H H27A 0.928229 1.099819 0.491125 0.043 Uiso calc U . R 1 . .
H H27B 0.94627 1.111649 0.407491 0.043 Uiso calc U . R 1 . .
H H27C 1.012556 1.034117 0.438132 0.043 Uiso calc U . R 1 . .
C C28 0.55736(18) 1.13691(7) 0.48675(6) 0.0265(3) Uani d . . . 1 . .
H H28A 0.455281 1.171954 0.482729 0.04 Uiso calc U . R 1 . .
H H28B 0.670513 1.165814 0.510759 0.04 Uiso calc U . R 1 . .
H H28C 0.531968 1.097576 0.516907 0.04 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C124 O101 C102 . . 116.86(8) ?
C121 O108 C107 . . 115.55(8) ?
C115 O115 C126 . . 118.06(8) ?
C120 O120 C125 . . 116.74(8) ?
O101 C102 C103 . . 111.24(8) ?
O101 C102 H10A . . 109.4 ?
C103 C102 H10A . . 109.4 ?
O101 C102 H10B . . 109.4 ?
C103 C102 H10B . . 109.4 ?
H10A C102 H10B . . 108.0 ?
C102 C103 C104 . . 113.06(9) ?
C102 C103 H10C . . 109.0 ?
C104 C103 H10C . . 109.0 ?
C102 C103 H10D . . 109.0 ?
C104 C103 H10D . . 109.0 ?
H10C C103 H10D . . 107.8 ?
C103 C104 C105 . . 111.10(8) ?
C103 C104 H10E . . 109.4 ?
C105 C104 H10E . . 109.4 ?
C103 C104 H10F . . 109.4 ?
C105 C104 H10F . . 109.4 ?
H10E C104 H10F . . 108.0 ?
C104 C105 C106 . . 114.97(9) ?
C104 C105 H10G . . 108.5 ?
C106 C105 H10G . . 108.5 ?
C104 C105 H10H . . 108.5 ?
C106 C105 H10H . . 108.5 ?
H10G C105 H10H . . 107.5 ?
C107 C106 C105 . . 113.36(9) ?
C107 C106 H10I . . 108.9 ?
C105 C106 H10I . . 108.9 ?
C107 C106 H10J . . 108.9 ?
C105 C106 H10J . . 108.9 ?
H10I C106 H10J . . 107.7 ?
O108 C107 C106 . . 107.87(8) ?
O108 C107 H10K . . 110.1 ?
C106 C107 H10K . . 110.1 ?
O108 C107 H10L . . 110.1 ?
C106 C107 H10L . . 110.1 ?
H10K C107 H10L . . 108.4 ?
C121 C109 C122 . . 121.81(10) ?
C121 C109 H109 . . 119.1 ?
C122 C109 H109 . . 119.1 ?
O110 C110 C122 . . 119.62(10) ?
O110 C110 C111 . . 118.85(9) ?
C122 C110 C111 . . 121.53(9) ?
C110 C111 C127 . . 108.12(9) ?
C110 C111 C112 . . 108.38(8) ?
C127 C111 C112 . . 111.59(9) ?
C110 C111 H111 . . 109.6 ?
C127 C111 H111 . . 109.6 ?
C112 C111 H111 . . 109.6 ?
C113 C112 C128 . . 109.85(9) ?
C113 C112 C111 . . 108.54(8) ?
C128 C112 C111 . . 112.07(9) ?
C113 C112 H112 . . 108.8 ?
C128 C112 H112 . . 108.8 ?
C111 C112 H112 . . 108.8 ?
O113 C113 C123 . . 121.39(10) ?
O113 C113 C112 . . 119.64(9) ?
C123 C113 C112 . . 118.89(9) ?
C124 C114 C123 . . 120.78(9) ?
C124 C114 H114 . . 119.6 ?
C123 C114 H114 . . 119.6 ?
O115 C115 C116 . . 125.28(10) ?
O115 C115 C121 . . 115.58(9) ?
C116 C115 C121 . . 119.14(10) ?
C115 C116 C117 . . 120.42(10) ?
C115 C116 H116 . . 119.8 ?
C117 C116 H116 . . 119.8 ?
C122 C117 C116 . . 120.73(10) ?
C122 C117 H117 . . 119.6 ?
C116 C117 H117 . . 119.6 ?
C123 C118 C119 . . 120.64(10) ?
C123 C118 H118 . . 119.7 ?
C119 C118 H118 . . 119.7 ?
C120 C119 C118 . . 120.08(10) ?
C120 C119 H119 . . 120.0 ?
C118 C119 H119 . . 120.0 ?
O120 C120 C119 . . 124.83(9) ?
O120 C120 C124 . . 115.44(9) ?
C119 C120 C124 . . 119.73(9) ?
O108 C121 C109 . . 118.86(9) ?
O108 C121 C115 . . 121.58(9) ?
C109 C121 C115 . . 119.52(10) ?
C117 C122 C109 . . 118.38(10) ?
C117 C122 C110 . . 124.50(10) ?
C109 C122 C110 . . 117.11(9) ?
C118 C123 C114 . . 119.08(10) ?
C118 C123 C113 . . 123.28(10) ?
C114 C123 C113 . . 117.56(9) ?
O101 C124 C114 . . 125.03(9) ?
O101 C124 C120 . . 115.40(9) ?
C114 C124 C120 . . 119.58(10) ?
O120 C125 H12A . . 109.5 ?
O120 C125 H12B . . 109.5 ?
H12A C125 H12B . . 109.5 ?
O120 C125 H12C . . 109.5 ?
H12A C125 H12C . . 109.5 ?
H12B C125 H12C . . 109.5 ?
O115 C126 H12D . . 109.5 ?
O115 C126 H12E . . 109.5 ?
H12D C126 H12E . . 109.5 ?
O115 C126 H12F . . 109.5 ?
H12D C126 H12F . . 109.5 ?
H12E C126 H12F . . 109.5 ?
C111 C127 H12G . . 109.5 ?
C111 C127 H12H . . 109.5 ?
H12G C127 H12H . . 109.5 ?
C111 C127 H12I . . 109.5 ?
H12G C127 H12I . . 109.5 ?
H12H C127 H12I . . 109.5 ?
C112 C128 H12J . . 109.5 ?
C112 C128 H12K . . 109.5 ?
H12J C128 H12K . . 109.5 ?
C112 C128 H12L . . 109.5 ?
H12J C128 H12L . . 109.5 ?
H12K C128 H12L . . 109.5 ?
C24 O1 C2 . . 117.52(8) ?
C21 O8 C7 . . 115.18(8) ?
C15 O15 C26 . . 117.76(8) ?
C20 O20 C25 . . 116.48(8) ?
O1 C2 C3 . . 112.12(9) ?
O1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
O1 C2 H2AB . . 109.2 ?
C3 C2 H2AB . . 109.2 ?
H2A C2 H2AB . . 107.9 ?
C2 C3 C4 . . 112.29(9) ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3A . . 109.1 ?
C2 C3 H3AB . . 109.1 ?
C4 C3 H3AB . . 109.1 ?
H3A C3 H3AB . . 107.9 ?
C3 C4 C5 . . 112.43(9) ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4AB . . 109.1 ?
C5 C4 H4AB . . 109.1 ?
H4A C4 H4AB . . 107.9 ?
C4 C5 C6 . . 114.55(9) ?
C4 C5 H5A . . 108.6 ?
C6 C5 H5A . . 108.6 ?
C4 C5 H5AB . . 108.6 ?
C6 C5 H5AB . . 108.6 ?
H5A C5 H5AB . . 107.6 ?
C7 C6 C5 . . 114.50(9) ?
C7 C6 H6A . . 108.6 ?
C5 C6 H6A . . 108.6 ?
C7 C6 H6AB . . 108.6 ?
C5 C6 H6AB . . 108.6 ?
H6A C6 H6AB . . 107.6 ?
O8 C7 C6 . . 108.34(9) ?
O8 C7 H7A . . 110.0 ?
C6 C7 H7A . . 110.0 ?
O8 C7 H7AB . . 110.0 ?
C6 C7 H7AB . . 110.0 ?
H7A C7 H7AB . . 108.4 ?
C21 C9 C22 . . 121.69(10) ?
C21 C9 H9 . . 119.2 ?
C22 C9 H9 . . 119.2 ?
O10 C10 C22 . . 119.66(10) ?
O10 C10 C11 . . 118.95(9) ?
C22 C10 C11 . . 121.39(9) ?
C10 C11 C27 . . 108.11(9) ?
C10 C11 C12 . . 108.25(8) ?
C27 C11 C12 . . 111.78(9) ?
C10 C11 H11 . . 109.6 ?
C27 C11 H11 . . 109.6 ?
C12 C11 H11 . . 109.6 ?
C13 C12 C28 . . 109.65(9) ?
C13 C12 C11 . . 109.03(8) ?
C28 C12 C11 . . 111.94(9) ?
C13 C12 H12 . . 108.7 ?
C28 C12 H12 . . 108.7 ?
C11 C12 H12 . . 108.7 ?
O13 C13 C23 . . 121.52(10) ?
O13 C13 C12 . . 119.63(10) ?
C23 C13 C12 . . 118.78(9) ?
C24 C14 C23 . . 120.72(10) ?
C24 C14 H14 . . 119.6 ?
C23 C14 H14 . . 119.6 ?
O15 C15 C16 . . 124.98(9) ?
O15 C15 C21 . . 115.83(9) ?
C16 C15 C21 . . 119.20(9) ?
C15 C16 C17 . . 120.36(10) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C22 C17 C16 . . 120.62(10) ?
C22 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C23 C18 C19 . . 120.60(10) ?
C23 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.05(10) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
O20 C20 C19 . . 124.56(9) ?
O20 C20 C24 . . 115.51(9) ?
C19 C20 C24 . . 119.92(10) ?
O8 C21 C9 . . 118.59(9) ?
O8 C21 C15 . . 121.81(9) ?
C9 C21 C15 . . 119.57(9) ?
C17 C22 C9 . . 118.56(9) ?
C17 C22 C10 . . 124.30(9) ?
C9 C22 C10 . . 117.12(9) ?
C18 C23 C14 . . 119.18(10) ?
C18 C23 C13 . . 122.26(10) ?
C14 C23 C13 . . 118.51(9) ?
O1 C24 C14 . . 125.63(9) ?
O1 C24 C20 . . 114.95(9) ?
C14 C24 C20 . . 119.42(10) ?
O20 C25 H25A . . 109.5 ?
O20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O15 C26 H26A . . 109.5 ?
O15 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O15 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C11 C27 H27A . . 109.5 ?
C11 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C11 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C12 C28 H28A . . 109.5 ?
C12 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C12 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O101 C124 . 1.3689(13) ?
O101 C102 . 1.4361(12) ?
O108 C121 . 1.3713(13) ?
O108 C107 . 1.4552(13) ?
O110 C110 . 1.2222(13) ?
O113 C113 . 1.2238(13) ?
O115 C115 . 1.3544(13) ?
O115 C126 . 1.4329(13) ?
O120 C120 . 1.3551(12) ?
O120 C125 . 1.4341(12) ?
C102 C103 . 1.5166(15) ?
C102 H10A . 0.99 ?
C102 H10B . 0.99 ?
C103 C104 . 1.5261(14) ?
C103 H10C . 0.99 ?
C103 H10D . 0.99 ?
C104 C105 . 1.5266(15) ?
C104 H10E . 0.99 ?
C104 H10F . 0.99 ?
C105 C106 . 1.5296(14) ?
C105 H10G . 0.99 ?
C105 H10H . 0.99 ?
C106 C107 . 1.5165(14) ?
C106 H10I . 0.99 ?
C106 H10J . 0.99 ?
C107 H10K . 0.99 ?
C107 H10L . 0.99 ?
C109 C121 . 1.3734(15) ?
C109 C122 . 1.4049(15) ?
C109 H109 . 0.95 ?
C110 C122 . 1.4877(14) ?
C110 C111 . 1.5269(15) ?
C111 C127 . 1.5361(15) ?
C111 C112 . 1.5444(14) ?
C111 H111 . 1.0 ?
C112 C113 . 1.5285(15) ?
C112 C128 . 1.5343(15) ?
C112 H112 . 1.0 ?
C113 C123 . 1.4813(14) ?
C114 C124 . 1.3789(15) ?
C114 C123 . 1.4059(15) ?
C114 H114 . 0.95 ?
C115 C116 . 1.3941(15) ?
C115 C121 . 1.4172(14) ?
C116 C117 . 1.3953(15) ?
C116 H116 . 0.95 ?
C117 C122 . 1.3917(14) ?
C117 H117 . 0.95 ?
C118 C123 . 1.3889(15) ?
C118 C119 . 1.3922(15) ?
C118 H118 . 0.95 ?
C119 C120 . 1.3882(15) ?
C119 H119 . 0.95 ?
C120 C124 . 1.4128(14) ?
C125 H12A . 0.98 ?
C125 H12B . 0.98 ?
C125 H12C . 0.98 ?
C126 H12D . 0.98 ?
C126 H12E . 0.98 ?
C126 H12F . 0.98 ?
C127 H12G . 0.98 ?
C127 H12H . 0.98 ?
C127 H12I . 0.98 ?
C128 H12J . 0.98 ?
C128 H12K . 0.98 ?
C128 H12L . 0.98 ?
O1 C24 . 1.3696(13) ?
O1 C2 . 1.4376(12) ?
O8 C21 . 1.3709(12) ?
O8 C7 . 1.4525(13) ?
O10 C10 . 1.2225(13) ?
O13 C13 . 1.2261(13) ?
O15 C15 . 1.3572(12) ?
O15 C26 . 1.4331(13) ?
O20 C20 . 1.3550(13) ?
O20 C25 . 1.4330(13) ?
C2 C3 . 1.5185(15) ?
C2 H2A . 0.99 ?
C2 H2AB . 0.99 ?
C3 C4 . 1.5239(14) ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 C5 . 1.5257(15) ?
C4 H4A . 0.99 ?
C4 H4AB . 0.99 ?
C5 C6 . 1.5309(15) ?
C5 H5A . 0.99 ?
C5 H5AB . 0.99 ?
C6 C7 . 1.5162(15) ?
C6 H6A . 0.99 ?
C6 H6AB . 0.99 ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
C9 C21 . 1.3730(15) ?
C9 C22 . 1.4015(15) ?
C9 H9 . 0.95 ?
C10 C22 . 1.4867(14) ?
C10 C11 . 1.5245(15) ?
C11 C27 . 1.5373(15) ?
C11 C12 . 1.5452(14) ?
C11 H11 . 1.0 ?
C12 C13 . 1.5321(15) ?
C12 C28 . 1.5342(15) ?
C12 H12 . 1.0 ?
C13 C23 . 1.4833(15) ?
C14 C24 . 1.3820(15) ?
C14 C23 . 1.4062(15) ?
C14 H14 . 0.95 ?
C15 C16 . 1.3933(15) ?
C15 C21 . 1.4154(14) ?
C16 C17 . 1.3945(15) ?
C16 H16 . 0.95 ?
C17 C22 . 1.3922(15) ?
C17 H17 . 0.95 ?
C18 C23 . 1.3902(14) ?
C18 C19 . 1.3921(15) ?
C18 H18 . 0.95 ?
C19 C20 . 1.3881(15) ?
C19 H19 . 0.95 ?
C20 C24 . 1.4133(14) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C107 H10L O8 . 0.99 2.60 3.1300(13) 113.2 ?
C107 H10L O15 . 0.99 2.47 3.4576(13) 175.4 ?
C119 H119 O10 1_545 0.95 2.39 3.3131(13) 163.8 ?
C125 H12C O1 1_645 0.98 2.65 3.6153(14) 169.0 ?
C7 H7A O115 1_455 0.99 2.49 3.4654(14) 168.6 ?
C19 H19 O110 1_465 0.95 2.46 3.3904(13) 166.7 ?
C25 H25B O101 1_565 0.98 2.56 3.5148(14) 166.0 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C124 O101 C102 C103 . . . . 72.99(11) ?
O101 C102 C103 C104 . . . . -178.48(8) ?
C102 C103 C104 C105 . . . . -174.14(9) ?
C103 C104 C105 C106 . . . . -173.85(9) ?
C104 C105 C106 C107 . . . . 70.02(12) ?
C121 O108 C107 C106 . . . . -137.13(9) ?
C105 C106 C107 O108 . . . . 62.24(11) ?
O110 C110 C111 C127 . . . . 73.64(12) ?
C122 C110 C111 C127 . . . . -106.69(11) ?
O110 C110 C111 C112 . . . . -47.47(13) ?
C122 C110 C111 C112 . . . . 132.19(10) ?
C110 C111 C112 C113 . . . . -51.21(11) ?
C127 C111 C112 C113 . . . . -170.15(9) ?
C110 C111 C112 C128 . . . . -172.70(9) ?
C127 C111 C112 C128 . . . . 68.35(12) ?
C128 C112 C113 O113 . . . . 77.99(12) ?
C111 C112 C113 O113 . . . . -44.86(13) ?
C128 C112 C113 C123 . . . . -105.32(11) ?
C111 C112 C113 C123 . . . . 131.83(10) ?
C126 O115 C115 C116 . . . . 3.06(15) ?
C126 O115 C115 C121 . . . . -177.18(9) ?
O115 C115 C116 C117 . . . . 179.60(10) ?
C121 C115 C116 C117 . . . . -0.14(16) ?
C115 C116 C117 C122 . . . . 0.58(16) ?
C123 C118 C119 C120 . . . . 2.90(16) ?
C125 O120 C120 C119 . . . . 2.23(14) ?
C125 O120 C120 C124 . . . . -178.38(9) ?
C118 C119 C120 O120 . . . . 176.65(9) ?
C118 C119 C120 C124 . . . . -2.71(15) ?
C107 O108 C121 C109 . . . . 117.58(10) ?
C107 O108 C121 C115 . . . . -65.05(12) ?
C122 C109 C121 O108 . . . . 177.70(9) ?
C122 C109 C121 C115 . . . . 0.27(16) ?
O115 C115 C121 O108 . . . . 2.59(14) ?
C116 C115 C121 O108 . . . . -177.64(9) ?
O115 C115 C121 C109 . . . . 179.95(9) ?
C116 C115 C121 C109 . . . . -0.28(15) ?
C116 C117 C122 C109 . . . . -0.59(15) ?
C116 C117 C122 C110 . . . . -179.49(10) ?
C121 C109 C122 C117 . . . . 0.16(15) ?
C121 C109 C122 C110 . . . . 179.15(9) ?
O110 C110 C122 C117 . . . . -173.47(10) ?
C111 C110 C122 C117 . . . . 6.86(16) ?
O110 C110 C122 C109 . . . . 7.61(15) ?
C111 C110 C122 C109 . . . . -172.06(9) ?
C119 C118 C123 C114 . . . . -0.24(15) ?
C119 C118 C123 C113 . . . . -176.94(10) ?
C124 C114 C123 C118 . . . . -2.64(16) ?
C124 C114 C123 C113 . . . . 174.26(9) ?
O113 C113 C123 C118 . . . . -159.97(11) ?
C112 C113 C123 C118 . . . . 23.40(15) ?
O113 C113 C123 C114 . . . . 23.28(15) ?
C112 C113 C123 C114 . . . . -153.35(10) ?
C102 O101 C124 C114 . . . . 18.57(15) ?
C102 O101 C124 C120 . . . . -161.45(9) ?
C123 C114 C124 O101 . . . . -177.20(9) ?
C123 C114 C124 C120 . . . . 2.81(16) ?
O120 C120 C124 O101 . . . . 0.46(13) ?
C119 C120 C124 O101 . . . . 179.88(9) ?
O120 C120 C124 C114 . . . . -179.55(9) ?
C119 C120 C124 C114 . . . . -0.13(15) ?
C24 O1 C2 C3 . . . . -73.00(12) ?
O1 C2 C3 C4 . . . . 173.88(9) ?
C2 C3 C4 C5 . . . . 176.42(9) ?
C3 C4 C5 C6 . . . . 172.32(9) ?
C4 C5 C6 C7 . . . . -69.33(13) ?
C21 O8 C7 C6 . . . . 140.39(9) ?
C5 C6 C7 O8 . . . . -65.35(12) ?
O10 C10 C11 C27 . . . . -73.10(13) ?
C22 C10 C11 C27 . . . . 107.77(11) ?
O10 C10 C11 C12 . . . . 48.16(13) ?
C22 C10 C11 C12 . . . . -130.98(10) ?
C10 C11 C12 C13 . . . . 51.54(11) ?
C27 C11 C12 C13 . . . . 170.50(9) ?
C10 C11 C12 C28 . . . . 173.04(9) ?
C27 C11 C12 C28 . . . . -68.00(12) ?
C28 C12 C13 O13 . . . . -79.14(12) ?
C11 C12 C13 O13 . . . . 43.74(13) ?
C28 C12 C13 C23 . . . . 103.68(11) ?
C11 C12 C13 C23 . . . . -133.44(10) ?
C26 O15 C15 C16 . . . . -2.17(15) ?
C26 O15 C15 C21 . . . . 177.88(9) ?
O15 C15 C16 C17 . . . . -179.06(10) ?
C21 C15 C16 C17 . . . . 0.88(16) ?
C15 C16 C17 C22 . . . . -0.90(16) ?
C23 C18 C19 C20 . . . . -2.83(16) ?
C25 O20 C20 C19 . . . . 0.66(15) ?
C25 O20 C20 C24 . . . . -178.78(9) ?
C18 C19 C20 O20 . . . . -176.99(9) ?
C18 C19 C20 C24 . . . . 2.42(15) ?
C7 O8 C21 C9 . . . . -115.03(10) ?
C7 O8 C21 C15 . . . . 67.07(12) ?
C22 C9 C21 O8 . . . . -178.27(9) ?
C22 C9 C21 C15 . . . . -0.33(16) ?
O15 C15 C21 O8 . . . . -2.45(15) ?
C16 C15 C21 O8 . . . . 177.60(9) ?
O15 C15 C21 C9 . . . . 179.67(9) ?
C16 C15 C21 C9 . . . . -0.28(15) ?
C16 C17 C22 C9 . . . . 0.29(15) ?
C16 C17 C22 C10 . . . . 178.46(10) ?
C21 C9 C22 C17 . . . . 0.32(15) ?
C21 C9 C22 C10 . . . . -177.97(9) ?
O10 C10 C22 C17 . . . . 171.68(10) ?
C11 C10 C22 C17 . . . . -9.19(16) ?
O10 C10 C22 C9 . . . . -10.13(15) ?
C11 C10 C22 C9 . . . . 169.00(9) ?
C19 C18 C23 C14 . . . . 0.38(15) ?
C19 C18 C23 C13 . . . . 177.59(10) ?
C24 C14 C23 C18 . . . . 2.51(16) ?
C24 C14 C23 C13 . . . . -174.81(9) ?
O13 C13 C23 C18 . . . . 159.67(10) ?
C12 C13 C23 C18 . . . . -23.21(15) ?
O13 C13 C23 C14 . . . . -23.10(15) ?
C12 C13 C23 C14 . . . . 154.03(10) ?
C2 O1 C24 C14 . . . . -18.45(15) ?
C2 O1 C24 C20 . . . . 161.57(9) ?
C23 C14 C24 O1 . . . . 177.11(10) ?
C23 C14 C24 C20 . . . . -2.91(16) ?
O20 C20 C24 O1 . . . . -0.12(13) ?
C19 C20 C24 O1 . . . . -179.58(9) ?
O20 C20 C24 C14 . . . . 179.90(9) ?
C19 C20 C24 C14 . . . . 0.44(15) ?
