#------------------------------------------------------------------------------
#$Date: 2022-02-10 00:57:06 +0200 (Thu, 10 Feb 2022) $
#$Revision: 272888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129697.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_7129697
loop_
_publ_author_name
'Ozawa, Narito'
'Shivakumar, Kilingaru I.'
'Murugavel, Muthuchamy'
'Inaba, Yuya'
'Yoneda, Tomoki'
'Ide, Yuki'
'Pirillo, Jenny'
'Hijikata, Yuh'
'Inokuma, Yasuhide'
_publ_section_title
;
 Alkali metal ion binding using cyclic polyketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00361A
_journal_year                    2022
_chemical_formula_moiety         'C35 H50 O10'
_chemical_formula_sum            'C35 H50 O10'
_chemical_formula_weight         630.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.539(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.7386(8)
_cell_length_b                   20.8849(4)
_cell_length_c                   27.7039(9)
_cell_measurement_reflns_used    39613
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.9980
_cell_measurement_theta_min      1.9270
_cell_volume                     13489.3(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            187293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.840
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1661
_refine_ls_number_reflns         27905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+9.9539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18985
_reflns_number_total             27905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00361a2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not mesured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129697
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.94980(6) 0.40349(7) 0.56110(5) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.93258(7) 0.28598(7) 0.68593(6) 0.0333(4) Uani 1 1 d . . . . .
O23 O 0.21044(7) 0.31462(7) 0.40613(6) 0.0334(4) Uani 1 1 d . . . . .
O9 O 0.79530(6) 0.08542(7) 0.60631(6) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.83754(7) 0.31338(7) 0.53827(6) 0.0351(4) Uani 1 1 d . . . . .
O12 O 0.28125(7) 0.10412(8) 0.27597(6) 0.0351(4) Uani 1 1 d . . . . .
O13 O 0.37768(7) 0.20672(7) 0.30889(6) 0.0358(4) Uani 1 1 d . . . . .
O29 O 0.20157(7) 0.19811(7) 0.62814(6) 0.0357(4) Uani 1 1 d . . . . .
O36 O 0.41795(7) 0.38613(8) 0.73183(6) 0.0377(4) Uani 1 1 d . . . . .
O32 O 0.51930(7) 0.18137(7) 0.70920(6) 0.0371(4) Uani 1 1 d . . . . .
O18 O 0.54387(7) 0.41585(8) 0.32730(6) 0.0381(4) Uani 1 1 d . . . . .
O21 O 0.21610(7) 0.08443(8) 0.47905(6) 0.0364(4) Uani 1 1 d . . . . .
O30 O 0.09755(7) 0.08914(7) 0.49138(6) 0.0379(4) Uani 1 1 d . . . . .
O8 O 0.66787(7) 0.07970(8) 0.50434(6) 0.0390(4) Uani 1 1 d . . . . .
O27 O 0.37339(7) 0.20855(7) 0.73352(6) 0.0357(4) Uani 1 1 d . . . . .
O34 O 0.34163(7) 0.19017(7) 0.59825(6) 0.0371(4) Uani 1 1 d . . . . .
O22 O 0.28804(7) 0.19928(7) 0.46043(6) 0.0394(4) Uani 1 1 d . . . . .
O10 O 0.93053(7) 0.15177(8) 0.53926(6) 0.0402(4) Uani 1 1 d . . . . .
O16 O 0.72813(7) 0.21472(7) 0.33987(6) 0.0376(4) Uani 1 1 d . . . . .
O31 O 0.62821(7) 0.06210(7) 0.84022(6) 0.0386(4) Uani 1 1 d . . . . .
O19 O 0.42008(7) 0.43072(8) 0.22971(6) 0.0401(4) Uani 1 1 d . . . . .
O26 O 0.19473(7) 0.33396(7) 0.69770(6) 0.0397(4) Uani 1 1 d . . . . .
O24 O 0.22111(8) 0.43380(8) 0.49377(6) 0.0419(4) Uani 1 1 d . . . . .
O14 O 0.51171(7) 0.18762(8) 0.32348(6) 0.0403(4) Uani 1 1 d . . . . .
O39 O 0.44354(7) 0.17552(7) 0.87598(6) 0.0404(4) Uani 1 1 d . . . . .
O11 O 0.27835(8) 0.22510(8) 0.14335(6) 0.0409(4) Uani 1 1 d . . . . .
O6 O 0.48810(7) 0.29990(8) 0.50393(7) 0.0405(4) Uani 1 1 d . . . . .
O40 O 0.51025(7) 0.05366(8) 0.85694(7) 0.0422(4) Uani 1 1 d . . . . .
O4 O 0.70712(7) 0.38341(9) 0.51953(6) 0.0422(4) Uani 1 1 d . . . . .
O20 O 0.27892(7) 0.35987(8) 0.28912(7) 0.0432(4) Uani 1 1 d . . . . .
O38 O 0.51812(7) 0.28719(8) 0.93112(6) 0.0401(4) Uani 1 1 d . . . . .
O17 O 0.57407(8) 0.30335(8) 0.20105(6) 0.0429(4) Uani 1 1 d . . . . .
O33 O 0.49756(7) 0.06975(9) 0.61965(6) 0.0448(4) Uani 1 1 d . . . . .
O5 O 0.59324(7) 0.32127(8) 0.45025(6) 0.0417(4) Uani 1 1 d . . . . .
O7 O 0.63969(8) 0.19425(8) 0.63159(6) 0.0449(4) Uani 1 1 d . . . . .
O37 O 0.50639(8) 0.41052(8) 0.84539(7) 0.0461(4) Uani 1 1 d . . . . .
O25 O 0.29926(7) 0.40834(9) 0.60314(6) 0.0475(5) Uani 1 1 d . . . . .
O35 O 0.52151(8) 0.31387(9) 0.63558(7) 0.0490(5) Uani 1 1 d . . . . .
O28 O 0.21894(8) 0.09349(10) 0.72045(7) 0.0542(5) Uani 1 1 d . . . . .
O15 O 0.58800(8) 0.07103(9) 0.33803(9) 0.0671(6) Uani 1 1 d . . . . .
C3 C 0.93742(9) 0.39372(9) 0.59922(7) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.97959(9) 0.35995(9) 0.64634(8) 0.0233(4) Uani 1 1 d . . . . .
C38 C 0.29214(9) 0.11978(9) 0.23823(8) 0.0247(4) Uani 1 1 d . . . . .
C24 C 0.90807(9) 0.19123(9) 0.61054(8) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.920297 0.167237 0.643244 0.029 Uiso 1 1 calc R U . . .
H2 H 0.870178 0.210587 0.606114 0.029 Uiso 1 1 calc R U . . .
C18 C 0.67294(9) 0.11577(10) 0.53933(8) 0.0260(5) Uani 1 1 d . . . . .
C21 C 0.80722(9) 0.10734(9) 0.57074(8) 0.0241(4) Uani 1 1 d . . . . .
C83 C 0.23442(9) 0.34411(10) 0.68267(8) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.95209(8) 0.29492(9) 0.65192(8) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.90234(9) 0.14533(9) 0.56697(8) 0.0242(4) Uani 1 1 d . . . . .
C87 C 0.31490(9) 0.13261(10) 0.75891(8) 0.0258(5) Uani 1 1 d . . . . .
C91 C 0.18081(9) 0.14796(10) 0.60885(8) 0.0269(5) Uani 1 1 d . . . . .
C56 C 0.40434(9) 0.40341(10) 0.26108(8) 0.0271(5) Uani 1 1 d . . . . .
C37 C 0.24546(9) 0.14626(10) 0.19046(8) 0.0272(5) Uani 1 1 d . . . . .
C57 C 0.34903(9) 0.42294(10) 0.26986(8) 0.0276(5) Uani 1 1 d . . . . .
C41 C 0.40677(9) 0.15878(10) 0.32135(8) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.86156(9) 0.08768(9) 0.56004(8) 0.0247(4) Uani 1 1 d . . . . .
C106 C 0.60420(9) 0.10973(10) 0.81854(8) 0.0257(4) Uani 1 1 d . . . . .
C71 C 0.19945(9) 0.12352(10) 0.44517(8) 0.0274(5) Uani 1 1 d . . . . .
C82 C 0.23349(9) 0.40362(9) 0.64955(8) 0.0263(5) Uani 1 1 d . . . . .
C42 C 0.45461(9) 0.15429(10) 0.37351(8) 0.0281(5) Uani 1 1 d . . . . .
C25 C 0.95114(9) 0.24417(9) 0.61327(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.989886 0.225120 0.622084 0.029 Uiso 1 1 calc R U . . .
H4 H 0.941735 0.264301 0.579091 0.029 Uiso 1 1 calc R U . . .
C6 C 0.81584(9) 0.36446(10) 0.52175(8) 0.0263(5) Uani 1 1 d . . . . .
C53 C 0.53542(9) 0.38397(10) 0.28919(8) 0.0259(5) Uani 1 1 d . . . . .
C81 C 0.25516(9) 0.38645(10) 0.60544(8) 0.0281(5) Uani 1 1 d . . . . .
C73 C 0.26379(9) 0.18706(10) 0.41569(8) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.88085(9) 0.41505(10) 0.60289(8) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.886593 0.455320 0.622830 0.033 Uiso 1 1 calc R U . . .
H6 H 0.866873 0.382209 0.621637 0.033 Uiso 1 1 calc R U . . .
C86 C 0.32900(9) 0.19879(10) 0.74153(8) 0.0255(5) Uani 1 1 d . . . . .
C111 C 0.45314(10) 0.08572(10) 0.62510(8) 0.0292(5) Uani 1 1 d . . . . .
C78 C 0.24745(9) 0.38621(10) 0.49205(8) 0.0282(5) Uani 1 1 d . . . . .
C84 C 0.28703(9) 0.30222(10) 0.69742(8) 0.0270(5) Uani 1 1 d . . . . .
H7 H 0.321460 0.328844 0.713602 0.032 Uiso 1 1 calc R U . . .
H8 H 0.290903 0.282555 0.666227 0.032 Uiso 1 1 calc R U . . .
C72 C 0.22458(10) 0.12819(10) 0.40156(8) 0.0290(5) Uani 1 1 d . . . . .
C58 C 0.30753(9) 0.36618(10) 0.26179(8) 0.0282(5) Uani 1 1 d . . . . .
C76 C 0.26115(10) 0.32701(10) 0.41964(8) 0.0266(5) Uani 1 1 d . . . . .
C118 C 0.46250(9) 0.36527(10) 0.72937(8) 0.0286(5) Uani 1 1 d . . . . .
C93 C 0.12062(9) 0.13486(10) 0.51692(8) 0.0272(5) Uani 1 1 d . . . . .
C48 C 0.68267(9) 0.18778(10) 0.31987(8) 0.0272(5) Uani 1 1 d . . . . .
C20 C 0.76729(9) 0.15538(10) 0.53488(8) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.788604 0.195475 0.534783 0.035 Uiso 1 1 calc R U . . .
H10 H 0.754118 0.137966 0.499619 0.035 Uiso 1 1 calc R U . . .
C113 C 0.38716(9) 0.17806(10) 0.59335(8) 0.0280(5) Uani 1 1 d . . . . .
C19 C 0.71553(9) 0.17023(10) 0.55075(8) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.728613 0.179478 0.587929 0.035 Uiso 1 1 calc R U . . .
H12 H 0.696279 0.209069 0.532463 0.035 Uiso 1 1 calc R U . . .
C108 C 0.53883(10) 0.13080(10) 0.72897(8) 0.0289(5) Uani 1 1 d . . . . .
C7 C 0.76812(10) 0.36905(10) 0.46945(8) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.26419(9) 0.21381(10) 0.18019(8) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.71305(10) 0.39054(10) 0.47835(8) 0.0308(5) Uani 1 1 d . . . . .
C88 C 0.26382(10) 0.10622(10) 0.71455(8) 0.0301(5) Uani 1 1 d . . . . .
C26 C 1.03695(9) 0.34960(10) 0.63815(9) 0.0323(5) Uani 1 1 d . . . . .
H81 H 1.061905 0.323388 0.666088 0.048 Uiso 1 1 calc R U . . .
H82 H 1.055230 0.391107 0.637653 0.048 Uiso 1 1 calc R U . . .
H83 H 1.030554 0.327652 0.605437 0.048 Uiso 1 1 calc R U . . .
C49 C 0.63365(9) 0.21990(10) 0.27983(8) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.597097 0.201606 0.280773 0.033 Uiso 1 1 calc R U . . .
H14 H 0.636311 0.210965 0.245602 0.033 Uiso 1 1 calc R U . . .
C51 C 0.59120(9) 0.32656(10) 0.24324(8) 0.0286(5) Uani 1 1 d . . . . .
C103 C 0.36630(10) 0.08762(10) 0.76932(8) 0.0309(5) Uani 1 1 d . . . . .
H84 H 0.376393 0.083142 0.738155 0.046 Uiso 1 1 calc R U . . .
H85 H 0.356431 0.045545 0.779642 0.046 Uiso 1 1 calc R U . . .
H86 H 0.399032 0.105338 0.796819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.58749(9) 0.37468(11) 0.46515(9) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.98747(10) 0.40123(10) 0.69407(8) 0.0305(5) Uani 1 1 d . . . . .
H87 H 1.013903 0.379779 0.724210 0.046 Uiso 1 1 calc R U . . .
H88 H 0.950281 0.407267 0.698818 0.046 Uiso 1 1 calc R U . . .
H89 H 1.003246 0.443006 0.689650 0.046 Uiso 1 1 calc R U . . .
C77 C 0.28463(9) 0.38181(10) 0.45756(8) 0.0289(5) Uani 1 1 d . . . . .
C40 C 0.39717(10) 0.10162(11) 0.28674(8) 0.0314(5) Uani 1 1 d . . . . .
H15 H 0.385776 0.064785 0.303681 0.038 Uiso 1 1 calc R U . . .
H16 H 0.433691 0.090437 0.281478 0.038 Uiso 1 1 calc R U . . .
C39 C 0.35155(9) 0.11255(11) 0.23508(8) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.361211 0.151647 0.219471 0.036 Uiso 1 1 calc R U . . .
H18 H 0.351703 0.076017 0.212357 0.036 Uiso 1 1 calc R U . . .
C5 C 0.83574(9) 0.42587(10) 0.55094(8) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.802355 0.447762 0.555633 0.036 Uiso 1 1 calc R U . . .
H20 H 0.851648 0.454406 0.530491 0.036 Uiso 1 1 calc R U . . .
C130 C 0.57772(10) 0.15806(10) 0.84382(8) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.538301 0.167193 0.820681 0.034 Uiso 1 1 calc R U . . .
H22 H 0.599919 0.198354 0.848118 0.034 Uiso 1 1 calc R U . . .
C126 C 0.46445(10) 0.15978(11) 0.92050(8) 0.0309(5) Uani 1 1 d . . . . .
C16 C 0.61975(9) 0.17403(11) 0.58860(8) 0.0297(5) Uani 1 1 d . . . . .
C85 C 0.28382(9) 0.24963(10) 0.73445(8) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.288165 0.269102 0.768121 0.032 Uiso 1 1 calc R U . . .
H24 H 0.245482 0.229347 0.721540 0.032 Uiso 1 1 calc R U . . .
C59 C 0.30225(10) 0.32113(10) 0.21808(8) 0.0311(5) Uani 1 1 d . . . . .
H25 H 0.340802 0.305265 0.220561 0.037 Uiso 1 1 calc R U . . .
H26 H 0.286267 0.344499 0.185272 0.037 Uiso 1 1 calc R U . . .
C112 C 0.40226(9) 0.11015(10) 0.57980(8) 0.0294(5) Uani 1 1 d . . . . .
C17 C 0.63518(9) 0.10772(10) 0.57338(8) 0.0295(5) Uani 1 1 d . . . . .
C95 C 0.15364(10) 0.17161(11) 0.44421(8) 0.0301(5) Uani 1 1 d . . . . .
H27 H 0.116061 0.155199 0.421861 0.036 Uiso 1 1 calc R U . . .
H28 H 0.161407 0.212003 0.429001 0.036 Uiso 1 1 calc R U . . .
C116 C 0.48236(10) 0.32347(10) 0.65135(8) 0.0291(5) Uani 1 1 d . . . . .
C107 C 0.60191(10) 0.12571(11) 0.76370(8) 0.0303(5) Uani 1 1 d . . . . .
C60 C 0.26367(9) 0.26446(10) 0.21848(8) 0.0278(5) Uani 1 1 d . . . . .
H29 H 0.276344 0.245283 0.253157 0.033 Uiso 1 1 calc R U . . .
H30 H 0.223887 0.279981 0.211007 0.033 Uiso 1 1 calc R U . . .
C92 C 0.11903(9) 0.14453(11) 0.57161(8) 0.0300(5) Uani 1 1 d . . . . .
C35 C 0.84587(10) 0.06179(10) 0.50517(8) 0.0317(5) Uani 1 1 d . . . . .
H90 H 0.815506 0.029607 0.499238 0.048 Uiso 1 1 calc R U . . .
H91 H 0.879774 0.042206 0.500500 0.048 Uiso 1 1 calc R U . . .
H92 H 0.832298 0.097055 0.480762 0.048 Uiso 1 1 calc R U . . .
C13 C 0.53681(9) 0.32041(10) 0.51740(9) 0.0308(5) Uani 1 1 d . . . . .
C115 C 0.43010(9) 0.28126(10) 0.63706(8) 0.0278(5) Uani 1 1 d . . . . .
H31 H 0.395538 0.307635 0.620777 0.033 Uiso 1 1 calc R U . . .
H32 H 0.426457 0.262059 0.668503 0.033 Uiso 1 1 calc R U . . .
C52 C 0.57193(9) 0.39326(10) 0.25435(8) 0.0287(5) Uani 1 1 d . . . . .
C128 C 0.52670(10) 0.09176(11) 0.89173(8) 0.0311(5) Uani 1 1 d . . . . .
C54 C 0.48974(9) 0.33293(10) 0.27554(9) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.506635 0.291899 0.291440 0.036 Uiso 1 1 calc R U . . .
H34 H 0.475261 0.326908 0.237928 0.036 Uiso 1 1 calc R U . . .
C117 C 0.48338(9) 0.38221(10) 0.68484(9) 0.0307(5) Uani 1 1 d . . . . .
C114 C 0.43303(9) 0.22815(10) 0.60053(8) 0.0290(5) Uani 1 1 d . . . . .
H35 H 0.429255 0.247170 0.566829 0.035 Uiso 1 1 calc R U . . .
H36 H 0.471100 0.207303 0.613817 0.035 Uiso 1 1 calc R U . . .
C127 C 0.49868(10) 0.09720(11) 0.93328(8) 0.0320(5) Uani 1 1 d . . . . .
C34 C 0.89405(10) 0.03598(10) 0.59837(8) 0.0309(5) Uani 1 1 d . . . . .
H93 H 0.900412 0.050930 0.633372 0.046 Uiso 1 1 calc R U . . .
H94 H 0.931085 0.027593 0.593941 0.046 Uiso 1 1 calc R U . . .
H95 H 0.871338 -0.003494 0.592209 0.046 Uiso 1 1 calc R U . . .
C14 C 0.58559(9) 0.28465(10) 0.55448(9) 0.0315(5) Uani 1 1 d . . . . .
H37 H 0.588036 0.295740 0.589890 0.038 Uiso 1 1 calc R U . . .
H38 H 0.621966 0.297769 0.549776 0.038 Uiso 1 1 calc R U . . .
C50 C 0.63311(9) 0.29206(10) 0.28753(9) 0.0311(5) Uani 1 1 d . . . . .
H39 H 0.623498 0.300923 0.318822 0.037 Uiso 1 1 calc R U . . .
H40 H 0.672049 0.309107 0.293020 0.037 Uiso 1 1 calc R U . . .
C43 C 0.51111(10) 0.16570(11) 0.36374(8) 0.0327(5) Uani 1 1 d . . . . .
C110 C 0.44520(10) 0.08089(11) 0.67648(8) 0.0316(5) Uani 1 1 d . . . . .
H41 H 0.419631 0.044253 0.675988 0.038 Uiso 1 1 calc R U . . .
H42 H 0.426029 0.120247 0.682445 0.038 Uiso 1 1 calc R U . . .
C62 C 0.18808(9) 0.14975(11) 0.19977(9) 0.0343(5) Uani 1 1 d . . . . .
H96 H 0.192688 0.174496 0.230950 0.051 Uiso 1 1 calc R U . . .
H97 H 0.175104 0.106368 0.203787 0.051 Uiso 1 1 calc R U . . .
H98 H 0.159618 0.170640 0.170537 0.051 Uiso 1 1 calc R U . . .
C47 C 0.67407(10) 0.11815(10) 0.33300(8) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.57804(10) 0.21287(10) 0.54696(9) 0.0322(5) Uani 1 1 d . . . . .
H43 H 0.538566 0.201352 0.545080 0.039 Uiso 1 1 calc R U . . .
H44 H 0.582378 0.201328 0.513792 0.039 Uiso 1 1 calc R U . . .
C94 C 0.15003(10) 0.18582(10) 0.49664(8) 0.0310(5) Uani 1 1 d . . . . .
H45 H 0.189383 0.191649 0.521081 0.037 Uiso 1 1 calc R U . . .
H46 H 0.129246 0.226715 0.494959 0.037 Uiso 1 1 calc R U . . .
C102 C 0.29915(10) 0.13969(11) 0.80754(8) 0.0334(5) Uani 1 1 d . . . . .
H99 H 0.290129 0.097505 0.818345 0.050 Uiso 1 1 calc R U . . .
H100 H 0.265654 0.167749 0.800618 0.050 Uiso 1 1 calc R U . . .
H101 H 0.331566 0.158356 0.834797 0.050 Uiso 1 1 calc R U . . .
C123 C 0.46776(11) 0.30055(11) 0.91923(9) 0.0343(5) Uani 1 1 d . . . . .
C12 C 0.54991(9) 0.38571(11) 0.49879(9) 0.0340(5) Uani 1 1 d . . . . .
C69 C 0.31825(10) 0.47503(10) 0.23116(9) 0.0339(5) Uani 1 1 d . . . . .
H102 H 0.342110 0.513630 0.237195 0.051 Uiso 1 1 calc R U . . .
H103 H 0.281397 0.485163 0.235369 0.051 Uiso 1 1 calc R U . . .
H104 H 0.311619 0.459476 0.196280 0.051 Uiso 1 1 calc R U . . .
C121 C 0.47866(10) 0.36387(11) 0.84697(8) 0.0330(5) Uani 1 1 d . . . . .
C55 C 0.44030(9) 0.35057(11) 0.29361(9) 0.0331(5) Uani 1 1 d . . . . .
H47 H 0.416004 0.312387 0.291866 0.040 Uiso 1 1 calc R U . . .
H48 H 0.455472 0.364781 0.329748 0.040 Uiso 1 1 calc R U . . .
C129 C 0.57485(10) 0.13819(11) 0.89579(8) 0.0340(5) Uani 1 1 d . . . . .
H49 H 0.611737 0.118168 0.916058 0.041 Uiso 1 1 calc R U . . .
H50 H 0.569623 0.176875 0.914408 0.041 Uiso 1 1 calc R U . . .
C109 C 0.50100(10) 0.07216(11) 0.72047(9) 0.0355(5) Uani 1 1 d . . . . .
H51 H 0.492378 0.062766 0.752157 0.043 Uiso 1 1 calc R U . . .
H52 H 0.521920 0.035006 0.713208 0.043 Uiso 1 1 calc R U . . .
C122 C 0.44485(10) 0.35874(12) 0.88411(9) 0.0383(6) Uani 1 1 d . . . . .
C89 C 0.27224(10) 0.09592(11) 0.66373(8) 0.0352(5) Uani 1 1 d . . . . .
H53 H 0.296253 0.057370 0.665979 0.042 Uiso 1 1 calc R U . . .
H54 H 0.293182 0.133015 0.656413 0.042 Uiso 1 1 calc R U . . .
C101 C 0.27333(11) 0.45317(10) 0.68445(9) 0.0362(5) Uani 1 1 d . . . . .
H105 H 0.312751 0.436881 0.696106 0.054 Uiso 1 1 calc R U . . .
H106 H 0.261205 0.461221 0.714155 0.054 Uiso 1 1 calc R U . . .
H107 H 0.271562 0.493143 0.665462 0.054 Uiso 1 1 calc R U . . .
C61 C 0.24105(10) 0.10240(11) 0.14485(8) 0.0353(5) Uani 1 1 d . . . . .
H108 H 0.231933 0.058745 0.152595 0.053 Uiso 1 1 calc R U . . .
H109 H 0.277705 0.102367 0.138484 0.053 Uiso 1 1 calc R U . . .
H110 H 0.210697 0.118073 0.114360 0.053 Uiso 1 1 calc R U . . .
C74 C 0.27374(11) 0.22806(11) 0.37468(9) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.236832 0.236094 0.347056 0.043 Uiso 1 1 calc R U . . .
H56 H 0.299538 0.205543 0.359642 0.043 Uiso 1 1 calc R U . . .
C67 C 0.62423(10) 0.43480(11) 0.28162(10) 0.0381(6) Uani 1 1 d . . . . .
H111 H 0.645694 0.415534 0.314751 0.057 Uiso 1 1 calc R U . . .
H112 H 0.611495 0.477802 0.287072 0.057 Uiso 1 1 calc R U . . .
H113 H 0.648970 0.437662 0.260493 0.057 Uiso 1 1 calc R U . . .
C97 C 0.17689(11) 0.13312(12) 0.34933(8) 0.0391(6) Uani 1 1 d . . . . .
H114 H 0.193953 0.133625 0.322102 0.059 Uiso 1 1 calc R U . . .
H115 H 0.155092 0.172666 0.347928 0.059 Uiso 1 1 calc R U . . .
H116 H 0.151163 0.096218 0.344606 0.059 Uiso 1 1 calc R U . . .
C68 C 0.53537(11) 0.42605(11) 0.20493(9) 0.0382(6) Uani 1 1 d . . . . .
H117 H 0.520065 0.466279 0.213237 0.057 Uiso 1 1 calc R U . . .
H118 H 0.503557 0.397873 0.186295 0.057 Uiso 1 1 calc R U . . .
H119 H 0.559022 0.435045 0.183548 0.057 Uiso 1 1 calc R U . . .
C46 C 0.62280(10) 0.11339(12) 0.35232(9) 0.0403(6) Uani 1 1 d . . . . .
C10 C 0.61243(10) 0.43275(11) 0.44796(9) 0.0389(6) Uani 1 1 d . . . . .
H57 H 0.622654 0.464895 0.475824 0.047 Uiso 1 1 calc R U . . .
H58 H 0.582807 0.451911 0.417973 0.047 Uiso 1 1 calc R U . . .
C70 C 0.36352(11) 0.44863(12) 0.32461(9) 0.0384(6) Uani 1 1 d . . . . .
H120 H 0.378223 0.413665 0.349087 0.058 Uiso 1 1 calc R U . . .
H121 H 0.328870 0.466465 0.329104 0.058 Uiso 1 1 calc R U . . .
H122 H 0.392734 0.482186 0.330627 0.058 Uiso 1 1 calc R U . . .
C133 C 0.35120(10) 0.06485(11) 0.57122(9) 0.0371(5) Uani 1 1 d . . . . .
H123 H 0.361541 0.022006 0.562803 0.056 Uiso 1 1 calc R U . . .
H124 H 0.318360 0.080845 0.542912 0.056 Uiso 1 1 calc R U . . .
H125 H 0.341016 0.062711 0.602466 0.056 Uiso 1 1 calc R U . . .
C100 C 0.17227(10) 0.43019(11) 0.62827(9) 0.0368(5) Uani 1 1 d . . . . .
H126 H 0.171172 0.465662 0.604803 0.055 Uiso 1 1 calc R U . . .
H127 H 0.160388 0.445632 0.656596 0.055 Uiso 1 1 calc R U . . .
H128 H 0.146135 0.396266 0.609818 0.055 Uiso 1 1 calc R U . . .
C134 C 0.41843(11) 0.11385(12) 0.53108(8) 0.0378(6) Uani 1 1 d . . . . .
H129 H 0.452565 0.140757 0.537450 0.057 Uiso 1 1 calc R U . . .
H130 H 0.386526 0.132431 0.503274 0.057 Uiso 1 1 calc R U . . .
H131 H 0.426547 0.070711 0.521367 0.057 Uiso 1 1 calc R U . . .
C132 C 0.63209(10) 0.18973(12) 0.76341(9) 0.0392(6) Uani 1 1 d . . . . .
H132 H 0.611364 0.224093 0.773833 0.059 Uiso 1 1 calc R U . . .
H133 H 0.632708 0.198412 0.728831 0.059 Uiso 1 1 calc R U . . .
H134 H 0.671507 0.187627 0.787373 0.059 Uiso 1 1 calc R U . . .
C90 C 0.21619(11) 0.08760(11) 0.61975(9) 0.0392(6) Uani 1 1 d . . . . .
H59 H 0.224620 0.074832 0.588596 0.047 Uiso 1 1 calc R U . . .
H60 H 0.193733 0.052760 0.628212 0.047 Uiso 1 1 calc R U . . .
C33 C 0.58120(10) 0.06951(11) 0.54458(10) 0.0392(6) Uani 1 1 d . . . . .
H135 H 0.556924 0.065480 0.566044 0.059 Uiso 1 1 calc R U . . .
H136 H 0.592189 0.026800 0.536503 0.059 Uiso 1 1 calc R U . . .
H137 H 0.559948 0.091804 0.512757 0.059 Uiso 1 1 calc R U . . .
C75 C 0.30056(11) 0.29132(11) 0.39780(10) 0.0375(6) Uani 1 1 d . . . . .
H61 H 0.337602 0.283140 0.425208 0.045 Uiso 1 1 calc R U . . .
H62 H 0.308166 0.317735 0.371096 0.045 Uiso 1 1 calc R U . . .
C80 C 0.21874(11) 0.34227(11) 0.56448(9) 0.0383(6) Uani 1 1 d . . . . .
H63 H 0.180602 0.362060 0.548131 0.046 Uiso 1 1 calc R U . . .
H64 H 0.213037 0.301586 0.580480 0.046 Uiso 1 1 calc R U . . .
C96 C 0.26314(11) 0.07083(11) 0.40237(10) 0.0392(6) Uani 1 1 d . . . . .
H138 H 0.281314 0.076504 0.376186 0.059 Uiso 1 1 calc R U . . .
H139 H 0.240060 0.031618 0.395276 0.059 Uiso 1 1 calc R U . . .
H140 H 0.292811 0.067562 0.436169 0.059 Uiso 1 1 calc R U . . .
C9 C 0.66492(10) 0.41798(12) 0.43377(9) 0.0388(6) Uani 1 1 d . . . . .
H65 H 0.678350 0.457713 0.421904 0.047 Uiso 1 1 calc R U . . .
H66 H 0.654581 0.386965 0.405098 0.047 Uiso 1 1 calc R U . . .
C28 C 0.78569(11) 0.41635(12) 0.43503(9) 0.0409(6) Uani 1 1 d . . . . .
H141 H 0.785669 0.459949 0.448102 0.061 Uiso 1 1 calc R U . . .
H142 H 0.758405 0.413668 0.400045 0.061 Uiso 1 1 calc R U . . .
H143 H 0.824231 0.405671 0.434931 0.061 Uiso 1 1 calc R U . . .
C105 C 0.08805(11) 0.20745(13) 0.57425(9) 0.0428(6) Uani 1 1 d . . . . .
H144 H 0.109450 0.243448 0.566836 0.064 Uiso 1 1 calc R U . . .
H145 H 0.085604 0.212557 0.608622 0.064 Uiso 1 1 calc R U . . .
H146 H 0.049307 0.206513 0.548965 0.064 Uiso 1 1 calc R U . . .
C140 C 0.45458(11) 0.04358(12) 0.92737(11) 0.0461(6) Uani 1 1 d . . . . .
H147 H 0.435880 0.048812 0.953219 0.069 Uiso 1 1 calc R U . . .
H148 H 0.473992 0.001986 0.932012 0.069 Uiso 1 1 calc R U . . .
H149 H 0.425677 0.045665 0.893098 0.069 Uiso 1 1 calc R U . . .
C64 C 0.45255(11) 0.08962(13) 0.39885(9) 0.0441(6) Uani 1 1 d . . . . .
H150 H 0.464803 0.055732 0.380324 0.066 Uiso 1 1 calc R U . . .
H151 H 0.413272 0.081104 0.397956 0.066 Uiso 1 1 calc R U . . .
H152 H 0.478265 0.090634 0.434507 0.066 Uiso 1 1 calc R U . . .
C79 C 0.24544(13) 0.32803(11) 0.52380(9) 0.0444(6) Uani 1 1 d . . . . .
H67 H 0.284925 0.311852 0.540493 0.053 Uiso 1 1 calc R U . . .
H68 H 0.223065 0.293916 0.500960 0.053 Uiso 1 1 calc R U . . .
C119 C 0.50020(12) 0.32156(12) 0.77003(9) 0.0444(6) Uani 1 1 d . . . . .
H69 H 0.538417 0.341623 0.785162 0.053 Uiso 1 1 calc R U . . .
H70 H 0.505416 0.280795 0.753883 0.053 Uiso 1 1 calc R U . . .
C65 C 0.72705(11) 0.09363(12) 0.37607(10) 0.0418(6) Uani 1 1 d . . . . .
H153 H 0.759613 0.090850 0.363517 0.063 Uiso 1 1 calc R U . . .
H154 H 0.718978 0.051135 0.387034 0.063 Uiso 1 1 calc R U . . .
H155 H 0.736387 0.123250 0.405143 0.063 Uiso 1 1 calc R U . . .
C99 C 0.27661(12) 0.44308(11) 0.42498(10) 0.0431(6) Uani 1 1 d . . . . .
H156 H 0.289351 0.480239 0.447536 0.065 Uiso 1 1 calc R U . . .
H157 H 0.236005 0.448062 0.404528 0.065 Uiso 1 1 calc R U . . .
H158 H 0.299386 0.439917 0.402144 0.065 Uiso 1 1 calc R U . . .
C32 C 0.67049(12) 0.07074(13) 0.62131(10) 0.0455(6) Uani 1 1 d . . . . .
H159 H 0.703829 0.096356 0.640806 0.068 Uiso 1 1 calc R U . . .
H160 H 0.683497 0.030197 0.611141 0.068 Uiso 1 1 calc R U . . .
H161 H 0.646723 0.062001 0.642636 0.068 Uiso 1 1 calc R U . . .
C30 C 0.57996(12) 0.42727(12) 0.54630(10) 0.0457(6) Uani 1 1 d . . . . .
H162 H 0.557164 0.427147 0.569208 0.069 Uiso 1 1 calc R U . . .
H163 H 0.583632 0.471253 0.535457 0.069 Uiso 1 1 calc R U . . .
H164 H 0.618157 0.409796 0.564376 0.069 Uiso 1 1 calc R U . . .
C29 C 0.75635(12) 0.30287(12) 0.44411(10) 0.0490(7) Uani 1 1 d . . . . .
H165 H 0.791575 0.286228 0.439956 0.073 Uiso 1 1 calc R U . . .
H166 H 0.726465 0.306496 0.410456 0.073 Uiso 1 1 calc R U . . .
H167 H 0.743492 0.273602 0.465707 0.073 Uiso 1 1 calc R U . . .
C66 C 0.66259(13) 0.07754(11) 0.28473(10) 0.0490(7) Uani 1 1 d . . . . .
H168 H 0.629747 0.095172 0.257296 0.074 Uiso 1 1 calc R U . . .
H169 H 0.654140 0.033423 0.291941 0.074 Uiso 1 1 calc R U . . .
H170 H 0.696525 0.077967 0.273990 0.074 Uiso 1 1 calc R U . . .
C125 C 0.45502(13) 0.19987(12) 0.96166(10) 0.0496(7) Uani 1 1 d . . . . .
H71 H 0.492103 0.207076 0.989272 0.059 Uiso 1 1 calc R U . . .
H72 H 0.429280 0.176983 0.976560 0.059 Uiso 1 1 calc R U . . .
C98 C 0.34738(11) 0.37351(14) 0.49111(11) 0.0516(7) Uani 1 1 d . . . . .
H171 H 0.357535 0.406201 0.518032 0.077 Uiso 1 1 calc R U . . .
H172 H 0.371993 0.378126 0.469997 0.077 Uiso 1 1 calc R U . . .
H173 H 0.352811 0.330879 0.506784 0.077 Uiso 1 1 calc R U . . .
C31 C 0.49447(11) 0.41755(12) 0.46506(11) 0.0484(7) Uani 1 1 d . . . . .
H174 H 0.475440 0.389819 0.435764 0.073 Uiso 1 1 calc R U . . .
H175 H 0.503485 0.458822 0.452732 0.073 Uiso 1 1 calc R U . . .
H176 H 0.468968 0.424411 0.485087 0.073 Uiso 1 1 calc R U . . .
C139 C 0.54425(12) 0.09616(16) 0.98661(9) 0.0540(8) Uani 1 1 d . . . . .
H177 H 0.569318 0.133553 0.990689 0.081 Uiso 1 1 calc R U . . .
H178 H 0.567139 0.056970 0.990659 0.081 Uiso 1 1 calc R U . . .
H179 H 0.525497 0.097273 1.012658 0.081 Uiso 1 1 calc R U . . .
C104 C 0.08716(12) 0.08811(15) 0.58520(10) 0.0546(8) Uani 1 1 d . . . . .
H180 H 0.046412 0.090304 0.564510 0.082 Uiso 1 1 calc R U . . .
H181 H 0.091324 0.090167 0.621607 0.082 Uiso 1 1 calc R U . . .
H182 H 0.103378 0.047786 0.578162 0.082 Uiso 1 1 calc R U . . .
C136 C 0.54455(12) 0.40900(14) 0.70566(12) 0.0559(8) Uani 1 1 d . . . . .
H183 H 0.545974 0.443869 0.729721 0.084 Uiso 1 1 calc R U . . .
H184 H 0.555749 0.425312 0.677201 0.084 Uiso 1 1 calc R U . . .
H185 H 0.571013 0.374930 0.723345 0.084 Uiso 1 1 calc R U . . .
C135 C 0.44319(13) 0.43110(12) 0.64927(11) 0.0509(7) Uani 1 1 d . . . . .
H186 H 0.403406 0.416607 0.640672 0.076 Uiso 1 1 calc R U . . .
H187 H 0.452773 0.435272 0.617827 0.076 Uiso 1 1 calc R U . . .
H188 H 0.447697 0.472696 0.666537 0.076 Uiso 1 1 calc R U . . .
C137 C 0.45705(14) 0.41743(12) 0.91918(11) 0.0539(7) Uani 1 1 d . . . . .
H189 H 0.445119 0.456227 0.898445 0.081 Uiso 1 1 calc R U . . .
H190 H 0.498213 0.419718 0.938447 0.081 Uiso 1 1 calc R U . . .
H191 H 0.435646 0.413922 0.943116 0.081 Uiso 1 1 calc R U . . .
C120 C 0.47607(14) 0.30723(11) 0.81227(10) 0.0515(7) Uani 1 1 d . . . . .
H73 H 0.497753 0.271195 0.833105 0.062 Uiso 1 1 calc R U . . .
H74 H 0.435630 0.293500 0.796752 0.062 Uiso 1 1 calc R U . . .
C124 C 0.42856(13) 0.26395(12) 0.94033(11) 0.0510(7) Uani 1 1 d . . . . .
H75 H 0.391331 0.256794 0.912891 0.061 Uiso 1 1 calc R U . . .
H76 H 0.421366 0.289191 0.967819 0.061 Uiso 1 1 calc R U . . .
C131 C 0.63160(13) 0.07268(15) 0.74398(10) 0.0580(8) Uani 1 1 d . . . . .
H192 H 0.672984 0.074194 0.762428 0.087 Uiso 1 1 calc R U . . .
H193 H 0.624367 0.078822 0.707278 0.087 Uiso 1 1 calc R U . . .
H194 H 0.616494 0.030988 0.749566 0.087 Uiso 1 1 calc R U . . .
C45 C 0.61892(11) 0.16196(17) 0.39114(9) 0.0563(8) Uani 1 1 d . . . . .
H77 H 0.618594 0.205460 0.376841 0.068 Uiso 1 1 calc R U . . .
H78 H 0.653382 0.158369 0.422137 0.068 Uiso 1 1 calc R U . . .
C63 C 0.44774(12) 0.20855(14) 0.40844(10) 0.0548(8) Uani 1 1 d . . . . .
H195 H 0.478679 0.206001 0.441550 0.082 Uiso 1 1 calc R U . . .
H196 H 0.410642 0.204327 0.413678 0.082 Uiso 1 1 calc R U . . .
H197 H 0.449528 0.249940 0.392374 0.082 Uiso 1 1 calc R U . . .
C44 C 0.56549(11) 0.1533(2) 0.40626(10) 0.0738(11) Uani 1 1 d . . . . .
H79 H 0.564825 0.108973 0.418697 0.089 Uiso 1 1 calc R U . . .
H80 H 0.567840 0.182699 0.434932 0.089 Uiso 1 1 calc R U . . .
C138 C 0.38092(13) 0.3540(2) 0.85321(14) 0.0808(11) Uani 1 1 d . . . . .
H198 H 0.370454 0.387887 0.827288 0.121 Uiso 1 1 calc R U . . .
H199 H 0.358508 0.358835 0.876219 0.121 Uiso 1 1 calc R U . . .
H200 H 0.372822 0.312108 0.836325 0.121 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C3 C4 121.41(18) . . ?
O2 C3 C2 121.22(18) . . ?
C4 C3 C2 117.36(17) . . ?
C26 C2 C27 110.56(17) . . ?
C26 C2 C3 109.78(17) . . ?
C27 C2 C3 109.10(16) . . ?
C26 C2 C1 110.60(16) . . ?
C27 C2 C1 109.86(17) . . ?
C3 C2 C1 106.85(16) . . ?
O12 C38 C39 121.74(19) . . ?
O12 C38 C37 121.39(19) . . ?
C39 C38 C37 116.85(17) . . ?
C23 C24 C25 112.22(17) . . ?
O8 C18 C19 121.26(19) . . ?
O8 C18 C17 120.27(19) . . ?
C19 C18 C17 118.47(18) . . ?
O9 C21 C20 119.99(19) . . ?
O9 C21 C22 121.82(18) . . ?
C20 C21 C22 118.18(17) . . ?
O26 C83 C84 122.23(19) . . ?
O26 C83 C82 119.69(19) . . ?
C84 C83 C82 118.01(17) . . ?
O1 C1 C25 122.14(18) . . ?
O1 C1 C2 121.09(18) . . ?
C25 C1 C2 116.76(17) . . ?
O10 C23 C24 121.24(19) . . ?
O10 C23 C22 120.14(18) . . ?
C24 C23 C22 118.56(17) . . ?
C103 C87 C102 109.52(17) . . ?
C103 C87 C88 109.82(17) . . ?
C102 C87 C88 110.78(18) . . ?
C103 C87 C86 110.43(17) . . ?
C102 C87 C86 109.84(17) . . ?
C88 C87 C86 106.42(16) . . ?
O29 C91 C90 120.2(2) . . ?
O29 C91 C92 121.21(19) . . ?
C90 C91 C92 118.51(19) . . ?
O19 C56 C55 120.4(2) . . ?
O19 C56 C57 120.75(19) . . ?
C55 C56 C57 118.77(18) . . ?
C62 C37 C61 110.69(18) . . ?
C62 C37 C38 110.15(17) . . ?
C61 C37 C38 108.65(18) . . ?
C62 C37 C36 109.96(18) . . ?
C61 C37 C36 109.72(17) . . ?
C38 C37 C36 107.60(16) . . ?
C56 C57 C70 109.03(18) . . ?
C56 C57 C58 111.27(17) . . ?
C70 C57 C58 109.75(18) . . ?
C56 C57 C69 109.88(17) . . ?
C70 C57 C69 109.83(18) . . ?
C58 C57 C69 107.07(18) . . ?
O13 C41 C40 121.52(19) . . ?
O13 C41 C42 121.03(19) . . ?
C40 C41 C42 117.44(18) . . ?
C21 C22 C35 109.84(17) . . ?
C21 C22 C34 110.19(17) . . ?
C35 C22 C34 109.69(17) . . ?
C21 C22 C23 110.36(16) . . ?
C35 C22 C23 109.67(17) . . ?
C34 C22 C23 107.04(17) . . ?
O31 C106 C130 122.72(19) . . ?
O31 C106 C107 121.23(19) . . ?
C130 C106 C107 115.98(18) . . ?
O21 C71 C95 121.5(2) . . ?
O21 C71 C72 122.1(2) . . ?
C95 C71 C72 116.33(18) . . ?
C101 C82 C81 109.82(18) . . ?
C101 C82 C100 110.06(18) . . ?
C81 C82 C100 110.00(18) . . ?
C101 C82 C83 106.93(17) . . ?
C81 C82 C83 110.27(17) . . ?
C100 C82 C83 109.71(17) . . ?
C43 C42 C64 113.04(19) . . ?
C43 C42 C41 106.67(17) . . ?
C64 C42 C41 110.64(18) . . ?
C43 C42 C63 107.3(2) . . ?
C64 C42 C63 109.5(2) . . ?
C41 C42 C63 109.59(18) . . ?
C1 C25 C24 113.11(17) . . ?
O3 C6 C5 121.44(19) . . ?
O3 C6 C7 120.97(19) . . ?
C5 C6 C7 117.57(17) . . ?
O18 C53 C54 120.41(19) . . ?
O18 C53 C52 120.88(19) . . ?
C54 C53 C52 118.69(18) . . ?
O25 C81 C80 121.2(2) . . ?
O25 C81 C82 121.2(2) . . ?
C80 C81 C82 117.62(18) . . ?
O22 C73 C74 120.2(2) . . ?
O22 C73 C72 119.02(19) . . ?
C74 C73 C72 120.79(19) . . ?
C3 C4 C5 112.74(18) . . ?
O27 C86 C85 122.51(19) . . ?
O27 C86 C87 121.55(19) . . ?
C85 C86 C87 115.93(18) . . ?
O33 C111 C110 120.9(2) . . ?
O33 C111 C112 121.4(2) . . ?
C110 C111 C112 117.68(19) . . ?
O24 C78 C79 121.3(2) . . ?
O24 C78 C77 121.44(19) . . ?
C79 C78 C77 117.24(19) . . ?
C83 C84 C85 111.50(17) . . ?
C96 C72 C73 106.65(18) . . ?
C96 C72 C97 110.25(19) . . ?
C73 C72 C97 114.08(18) . . ?
C96 C72 C71 110.74(18) . . ?
C73 C72 C71 103.77(16) . . ?
C97 C72 C71 111.12(18) . . ?
O20 C58 C59 121.8(2) . . ?
O20 C58 C57 119.9(2) . . ?
C59 C58 C57 118.30(18) . . ?
O23 C76 C75 120.9(2) . . ?
O23 C76 C77 119.21(19) . . ?
C75 C76 C77 119.87(19) . . ?
O36 C118 C119 121.6(2) . . ?
O36 C118 C117 121.5(2) . . ?
C119 C118 C117 116.9(2) . . ?
O30 C93 C94 122.2(2) . . ?
O30 C93 C92 121.02(19) . . ?
C94 C93 C92 116.75(18) . . ?
O16 C48 C49 121.80(19) . . ?
O16 C48 C47 120.9(2) . . ?
C49 C48 C47 117.27(18) . . ?
C19 C20 C21 111.84(17) . . ?
O34 C113 C114 122.0(2) . . ?
O34 C113 C112 122.1(2) . . ?
C114 C113 C112 115.90(18) . . ?
C18 C19 C20 112.48(18) . . ?
O32 C108 C109 120.2(2) . . ?
O32 C108 C107 120.7(2) . . ?
C109 C108 C107 119.16(19) . . ?
C8 C7 C29 107.17(19) . . ?
C8 C7 C28 111.34(18) . . ?
C29 C7 C28 110.2(2) . . ?
C8 C7 C6 108.13(17) . . ?
C29 C7 C6 110.13(18) . . ?
C28 C7 C6 109.79(18) . . ?
O11 C36 C60 122.21(19) . . ?
O11 C36 C37 121.7(2) . . ?
C60 C36 C37 116.13(17) . . ?
O4 C8 C9 120.5(2) . . ?
O4 C8 C7 120.80(19) . . ?
C9 C8 C7 118.67(19) . . ?
O28 C88 C89 121.1(2) . . ?
O28 C88 C87 121.2(2) . . ?
C89 C88 C87 117.65(19) . . ?
C48 C49 C50 112.44(18) . . ?
O17 C51 C50 121.6(2) . . ?
O17 C51 C52 121.8(2) . . ?
C50 C51 C52 116.60(18) . . ?
O5 C11 C10 121.6(2) . . ?
O5 C11 C12 120.5(2) . . ?
C10 C11 C12 117.7(2) . . ?
C98 C77 C76 114.04(19) . . ?
C98 C77 C78 109.05(19) . . ?
C76 C77 C78 107.65(17) . . ?
C98 C77 C99 110.9(2) . . ?
C76 C77 C99 105.90(18) . . ?
C78 C77 C99 109.19(18) . . ?
C41 C40 C39 113.13(18) . . ?
C38 C39 C40 113.14(18) . . ?
C6 C5 C4 112.79(17) . . ?
C106 C130 C129 115.10(19) . . ?
O39 C126 C125 120.1(2) . . ?
O39 C126 C127 118.7(2) . . ?
C125 C126 C127 121.1(2) . . ?
O7 C16 C15 121.3(2) . . ?
O7 C16 C17 122.2(2) . . ?
C15 C16 C17 116.54(18) . . ?
C86 C85 C84 113.12(17) . . ?
C58 C59 C60 111.47(18) . . ?
C133 C112 C134 109.83(18) . . ?
C133 C112 C111 109.22(18) . . ?
C134 C112 C111 110.62(18) . . ?
C133 C112 C113 110.54(18) . . ?
C134 C112 C113 108.87(18) . . ?
C111 C112 C113 107.75(16) . . ?
C33 C17 C32 109.5(2) . . ?
C33 C17 C16 111.12(18) . . ?
C32 C17 C16 109.84(19) . . ?
C33 C17 C18 109.82(18) . . ?
C32 C17 C18 107.37(18) . . ?
C16 C17 C18 109.09(17) . . ?
C71 C95 C94 113.50(18) . . ?
O35 C116 C115 122.1(2) . . ?
O35 C116 C117 120.0(2) . . ?
C115 C116 C117 117.82(18) . . ?
C131 C107 C132 109.7(2) . . ?
C131 C107 C106 109.44(19) . . ?
C132 C107 C106 109.72(18) . . ?
C131 C107 C108 109.56(19) . . ?
C132 C107 C108 109.29(18) . . ?
C106 C107 C108 109.11(17) . . ?
C36 C60 C59 112.88(18) . . ?
C104 C92 C91 110.46(19) . . ?
C104 C92 C105 109.9(2) . . ?
C91 C92 C105 109.22(19) . . ?
C104 C92 C93 108.95(19) . . ?
C91 C92 C93 108.66(17) . . ?
C105 C92 C93 109.63(18) . . ?
O6 C13 C14 121.6(2) . . ?
O6 C13 C12 120.7(2) . . ?
C14 C13 C12 117.57(19) . . ?
C116 C115 C114 112.01(18) . . ?
C68 C52 C67 109.73(19) . . ?
C68 C52 C51 110.94(18) . . ?
C67 C52 C51 110.19(18) . . ?
C68 C52 C53 108.84(18) . . ?
C67 C52 C53 109.77(18) . . ?
C51 C52 C53 107.32(17) . . ?
O40 C128 C129 121.9(2) . . ?
O40 C128 C127 122.0(2) . . ?
C129 C128 C127 116.08(19) . . ?
C53 C54 C55 111.47(18) . . ?
C118 C117 C135 110.59(19) . . ?
C118 C117 C116 111.18(17) . . ?
C135 C117 C116 105.55(19) . . ?
C118 C117 C136 109.8(2) . . ?
C135 C117 C136 110.2(2) . . ?
C116 C117 C136 109.50(19) . . ?
C113 C114 C115 113.15(18) . . ?
C139 C127 C126 114.0(2) . . ?
C139 C127 C128 110.60(19) . . ?
C126 C127 C128 104.09(17) . . ?
C139 C127 C140 111.1(2) . . ?
C126 C127 C140 106.24(18) . . ?
C128 C127 C140 110.5(2) . . ?
C13 C14 C15 111.41(18) . . ?
C51 C50 C49 113.39(18) . . ?
O14 C43 C44 120.7(2) . . ?
O14 C43 C42 121.0(2) . . ?
C44 C43 C42 118.2(2) . . ?
C111 C110 C109 113.37(19) . . ?
C66 C47 C48 108.61(18) . . ?
C66 C47 C65 110.8(2) . . ?
C48 C47 C65 110.55(19) . . ?
C66 C47 C46 109.6(2) . . ?
C48 C47 C46 109.93(18) . . ?
C65 C47 C46 107.30(19) . . ?
C16 C15 C14 114.01(19) . . ?
C93 C94 C95 114.32(18) . . ?
O38 C123 C124 121.2(2) . . ?
O38 C123 C122 118.8(2) . . ?
C124 C123 C122 119.9(2) . . ?
C31 C12 C13 110.21(19) . . ?
C31 C12 C11 107.2(2) . . ?
C13 C12 C11 108.04(17) . . ?
C31 C12 C30 110.7(2) . . ?
C13 C12 C30 108.0(2) . . ?
C11 C12 C30 112.61(19) . . ?
O37 C121 C120 121.0(2) . . ?
O37 C121 C122 121.9(2) . . ?
C120 C121 C122 117.1(2) . . ?
C56 C55 C54 111.10(18) . . ?
C128 C129 C130 112.92(18) . . ?
C108 C109 C110 112.20(18) . . ?
C138 C122 C137 110.8(2) . . ?
C138 C122 C121 108.9(2) . . ?
C137 C122 C121 109.5(2) . . ?
C138 C122 C123 113.3(2) . . ?
C137 C122 C123 106.1(2) . . ?
C121 C122 C123 108.13(19) . . ?
C88 C89 C90 113.1(2) . . ?
C73 C74 C75 109.54(19) . . ?
O15 C46 C45 121.4(2) . . ?
O15 C46 C47 121.0(3) . . ?
C45 C46 C47 117.6(2) . . ?
C11 C10 C9 113.4(2) . . ?
C91 C90 C89 112.24(19) . . ?
C76 C75 C74 110.46(19) . . ?
C81 C80 C79 112.4(2) . . ?
C10 C9 C8 112.1(2) . . ?
C78 C79 C80 112.5(2) . . ?
C118 C119 C120 113.1(2) . . ?
C126 C125 C124 110.7(2) . . ?
C119 C120 C121 113.2(2) . . ?
C123 C124 C125 110.5(2) . . ?
C46 C45 C44 112.6(3) . . ?
C43 C44 C45 113.6(2) . . ?
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
O2 C3 1.211(2) . ?
O1 C1 1.208(2) . ?
O23 C76 1.211(3) . ?
O9 C21 1.209(2) . ?
O3 C6 1.213(2) . ?
O12 C38 1.209(2) . ?
O13 C41 1.214(3) . ?
O29 C91 1.209(3) . ?
O36 C118 1.208(3) . ?
O32 C108 1.213(3) . ?
O18 C53 1.206(2) . ?
O21 C71 1.208(3) . ?
O30 C93 1.212(3) . ?
O8 C18 1.201(2) . ?
O27 C86 1.208(2) . ?
O34 C113 1.205(3) . ?
O22 C73 1.210(3) . ?
O10 C23 1.205(2) . ?
O16 C48 1.213(3) . ?
O31 C106 1.210(3) . ?
O19 C56 1.208(2) . ?
O26 C83 1.207(3) . ?
O24 C78 1.198(3) . ?
O14 C43 1.210(3) . ?
O39 C126 1.213(3) . ?
O11 C36 1.208(2) . ?
O6 C13 1.214(3) . ?
O40 C128 1.211(3) . ?
O4 C8 1.207(3) . ?
O20 C58 1.204(3) . ?
O38 C123 1.210(3) . ?
O17 C51 1.204(3) . ?
O33 C111 1.205(3) . ?
O5 C11 1.214(3) . ?
O7 C16 1.203(3) . ?
O37 C121 1.201(3) . ?
O25 C81 1.204(3) . ?
O35 C116 1.205(3) . ?
O28 C88 1.205(3) . ?
O15 C46 1.205(3) . ?
C3 C4 1.504(3) . ?
C3 C2 1.542(3) . ?
C2 C26 1.525(3) . ?
C2 C27 1.536(3) . ?
C2 C1 1.550(3) . ?
C38 C39 1.509(3) . ?
C38 C37 1.539(3) . ?
C24 C23 1.511(3) . ?
C24 C25 1.520(3) . ?
C18 C19 1.510(3) . ?
C18 C17 1.543(3) . ?
C21 C20 1.521(3) . ?
C21 C22 1.527(3) . ?
C83 C84 1.507(3) . ?
C83 C82 1.540(3) . ?
C1 C25 1.501(3) . ?
C23 C22 1.541(3) . ?
C87 C103 1.529(3) . ?
C87 C102 1.530(3) . ?
C87 C88 1.540(3) . ?
C87 C86 1.541(3) . ?
C91 C90 1.507(3) . ?
C91 C92 1.533(3) . ?
C56 C55 1.512(3) . ?
C56 C57 1.523(3) . ?
C37 C62 1.527(3) . ?
C37 C61 1.535(3) . ?
C37 C36 1.541(3) . ?
C57 C70 1.534(3) . ?
C57 C58 1.535(3) . ?
C57 C69 1.538(3) . ?
C41 C40 1.500(3) . ?
C41 C42 1.534(3) . ?
C22 C35 1.536(3) . ?
C22 C34 1.539(3) . ?
C106 C130 1.498(3) . ?
C106 C107 1.538(3) . ?
C71 C95 1.508(3) . ?
C71 C72 1.535(3) . ?
C82 C101 1.530(3) . ?
C82 C81 1.532(3) . ?
C82 C100 1.533(3) . ?
C42 C43 1.529(3) . ?
C42 C64 1.531(3) . ?
C42 C63 1.536(3) . ?
C6 C5 1.508(3) . ?
C6 C7 1.536(3) . ?
C53 C54 1.507(3) . ?
C53 C52 1.539(3) . ?
C81 C80 1.505(3) . ?
C73 C74 1.507(3) . ?
C73 C72 1.534(3) . ?
C4 C5 1.514(3) . ?
C86 C85 1.506(3) . ?
C111 C110 1.504(3) . ?
C111 C112 1.537(3) . ?
C78 C79 1.511(3) . ?
C78 C77 1.535(3) . ?
C84 C85 1.523(3) . ?
C72 C96 1.527(3) . ?
C72 C97 1.534(3) . ?
C58 C59 1.504(3) . ?
C76 C75 1.506(3) . ?
C76 C77 1.531(3) . ?
C118 C119 1.507(3) . ?
C118 C117 1.529(3) . ?
C93 C94 1.500(3) . ?
C93 C92 1.542(3) . ?
C48 C49 1.501(3) . ?
C48 C47 1.531(3) . ?
C20 C19 1.518(3) . ?
C113 C114 1.507(3) . ?
C113 C112 1.545(3) . ?
C108 C109 1.511(3) . ?
C108 C107 1.539(3) . ?
C7 C8 1.531(3) . ?
C7 C29 1.533(3) . ?
C7 C28 1.534(3) . ?
C36 C60 1.501(3) . ?
C8 C9 1.512(3) . ?
C88 C89 1.506(3) . ?
C49 C50 1.523(3) . ?
C51 C50 1.500(3) . ?
C51 C52 1.536(3) . ?
C11 C10 1.508(3) . ?
C11 C12 1.538(3) . ?
C77 C98 1.529(3) . ?
C77 C99 1.540(3) . ?
C40 C39 1.514(3) . ?
C130 C129 1.523(3) . ?
C126 C125 1.495(3) . ?
C126 C127 1.533(3) . ?
C16 C15 1.502(3) . ?
C16 C17 1.533(3) . ?
C59 C60 1.523(3) . ?
C112 C133 1.532(3) . ?
C112 C134 1.533(3) . ?
C17 C33 1.531(3) . ?
C17 C32 1.532(3) . ?
C95 C94 1.514(3) . ?
C116 C115 1.504(3) . ?
C116 C117 1.533(3) . ?
C107 C131 1.528(3) . ?
C107 C132 1.533(3) . ?
C92 C104 1.533(3) . ?
C92 C105 1.535(3) . ?
C13 C14 1.497(3) . ?
C13 C12 1.530(3) . ?
C115 C114 1.519(3) . ?
C52 C68 1.528(3) . ?
C52 C67 1.531(3) . ?
C128 C129 1.511(3) . ?
C128 C127 1.533(3) . ?
C54 C55 1.514(3) . ?
C117 C135 1.532(3) . ?
C117 C136 1.534(3) . ?
C127 C139 1.530(3) . ?
C127 C140 1.534(3) . ?
C14 C15 1.516(3) . ?
C43 C44 1.485(3) . ?
C110 C109 1.516(3) . ?
C47 C66 1.528(3) . ?
C47 C65 1.536(3) . ?
C47 C46 1.536(3) . ?
C123 C124 1.499(3) . ?
C123 C122 1.541(3) . ?
C12 C31 1.529(3) . ?
C12 C30 1.544(3) . ?
C121 C120 1.512(3) . ?
C121 C122 1.532(3) . ?
C122 C138 1.529(4) . ?
C122 C137 1.530(4) . ?
C89 C90 1.519(3) . ?
C74 C75 1.520(3) . ?
C46 C45 1.504(4) . ?
C10 C9 1.509(3) . ?
C80 C79 1.514(3) . ?
C119 C120 1.511(4) . ?
C125 C124 1.520(4) . ?
C45 C44 1.525(4) . ?
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
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_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C3 C2 C26 6.1(3) . . . . ?
C4 C3 C2 C26 -172.85(17) . . . . ?
O2 C3 C2 C27 127.4(2) . . . . ?
C4 C3 C2 C27 -51.5(2) . . . . ?
O2 C3 C2 C1 -113.9(2) . . . . ?
C4 C3 C2 C1 67.2(2) . . . . ?
C26 C2 C1 O1 133.0(2) . . . . ?
C27 C2 C1 O1 10.7(3) . . . . ?
C3 C2 C1 O1 -107.6(2) . . . . ?
C26 C2 C1 C25 -46.9(2) . . . . ?
C27 C2 C1 C25 -169.22(17) . . . . ?
C3 C2 C1 C25 72.6(2) . . . . ?
C25 C24 C23 O10 1.1(3) . . . . ?
C25 C24 C23 C22 178.19(17) . . . . ?
O12 C38 C37 C62 1.0(3) . . . . ?
C39 C38 C37 C62 179.30(18) . . . . ?
O12 C38 C37 C61 -120.4(2) . . . . ?
C39 C38 C37 C61 57.9(2) . . . . ?
O12 C38 C37 C36 120.9(2) . . . . ?
C39 C38 C37 C36 -60.8(2) . . . . ?
O19 C56 C57 C70 -115.9(2) . . . . ?
C55 C56 C57 C70 62.1(2) . . . . ?
O19 C56 C57 C58 122.9(2) . . . . ?
C55 C56 C57 C58 -59.0(2) . . . . ?
O19 C56 C57 C69 4.5(3) . . . . ?
C55 C56 C57 C69 -177.45(19) . . . . ?
O9 C21 C22 C35 123.8(2) . . . . ?
C20 C21 C22 C35 -55.6(2) . . . . ?
O9 C21 C22 C34 2.8(3) . . . . ?
C20 C21 C22 C34 -176.54(17) . . . . ?
O9 C21 C22 C23 -115.2(2) . . . . ?
C20 C21 C22 C23 65.5(2) . . . . ?
O10 C23 C22 C21 -143.8(2) . . . . ?
C24 C23 C22 C21 39.1(2) . . . . ?
O10 C23 C22 C35 -22.6(3) . . . . ?
C24 C23 C22 C35 160.25(18) . . . . ?
O10 C23 C22 C34 96.3(2) . . . . ?
C24 C23 C22 C34 -80.8(2) . . . . ?
O26 C83 C82 C101 102.7(2) . . . . ?
C84 C83 C82 C101 -74.1(2) . . . . ?
O26 C83 C82 C81 -137.9(2) . . . . ?
C84 C83 C82 C81 45.2(2) . . . . ?
O26 C83 C82 C100 -16.6(3) . . . . ?
C84 C83 C82 C100 166.54(18) . . . . ?
O13 C41 C42 C43 -101.5(2) . . . . ?
C40 C41 C42 C43 79.0(2) . . . . ?
O13 C41 C42 C64 135.2(2) . . . . ?
C40 C41 C42 C64 -44.3(3) . . . . ?
O13 C41 C42 C63 14.3(3) . . . . ?
C40 C41 C42 C63 -165.2(2) . . . . ?
O1 C1 C25 C24 18.4(3) . . . . ?
C2 C1 C25 C24 -161.71(17) . . . . ?
C23 C24 C25 C1 172.69(17) . . . . ?
C101 C82 C81 O25 3.7(3) . . . . ?
C100 C82 C81 O25 125.0(2) . . . . ?
C83 C82 C81 O25 -113.9(2) . . . . ?
C101 C82 C81 C80 -175.08(19) . . . . ?
C100 C82 C81 C80 -53.8(2) . . . . ?
C83 C82 C81 C80 67.3(2) . . . . ?
O2 C3 C4 C5 21.1(3) . . . . ?
C2 C3 C4 C5 -160.01(17) . . . . ?
C103 C87 C86 O27 6.1(3) . . . . ?
C102 C87 C86 O27 127.0(2) . . . . ?
C88 C87 C86 O27 -113.0(2) . . . . ?
C103 C87 C86 C85 -174.80(17) . . . . ?
C102 C87 C86 C85 -53.9(2) . . . . ?
C88 C87 C86 C85 66.1(2) . . . . ?
O26 C83 C84 C85 -2.6(3) . . . . ?
C82 C83 C84 C85 174.14(17) . . . . ?
O22 C73 C72 C96 -84.4(2) . . . . ?
C74 C73 C72 C96 93.6(2) . . . . ?
O22 C73 C72 C97 153.7(2) . . . . ?
C74 C73 C72 C97 -28.4(3) . . . . ?
O22 C73 C72 C71 32.6(3) . . . . ?
C74 C73 C72 C71 -149.43(19) . . . . ?
O21 C71 C72 C96 10.4(3) . . . . ?
C95 C71 C72 C96 -171.07(19) . . . . ?
O21 C71 C72 C73 -103.7(2) . . . . ?
C95 C71 C72 C73 74.8(2) . . . . ?
O21 C71 C72 C97 133.3(2) . . . . ?
C95 C71 C72 C97 -48.2(2) . . . . ?
C56 C57 C58 O20 142.2(2) . . . . ?
C70 C57 C58 O20 21.4(3) . . . . ?
C69 C57 C58 O20 -97.7(2) . . . . ?
C56 C57 C58 C59 -40.2(3) . . . . ?
C70 C57 C58 C59 -160.92(19) . . . . ?
C69 C57 C58 C59 79.9(2) . . . . ?
O9 C21 C20 C19 0.9(3) . . . . ?
C22 C21 C20 C19 -179.70(17) . . . . ?
O8 C18 C19 C20 -29.2(3) . . . . ?
C17 C18 C19 C20 151.55(18) . . . . ?
C21 C20 C19 C18 -73.3(2) . . . . ?
O3 C6 C7 C8 114.8(2) . . . . ?
C5 C6 C7 C8 -66.8(2) . . . . ?
O3 C6 C7 C29 -1.9(3) . . . . ?
C5 C6 C7 C29 176.4(2) . . . . ?
O3 C6 C7 C28 -123.5(2) . . . . ?
C5 C6 C7 C28 54.8(3) . . . . ?
C62 C37 C36 O11 -128.9(2) . . . . ?
C61 C37 C36 O11 -7.0(3) . . . . ?
C38 C37 C36 O11 111.1(2) . . . . ?
C62 C37 C36 C60 51.0(2) . . . . ?
C61 C37 C36 C60 172.93(18) . . . . ?
C38 C37 C36 C60 -69.0(2) . . . . ?
C29 C7 C8 O4 97.4(2) . . . . ?
C28 C7 C8 O4 -142.0(2) . . . . ?
C6 C7 C8 O4 -21.3(3) . . . . ?
C29 C7 C8 C9 -79.6(2) . . . . ?
C28 C7 C8 C9 41.0(3) . . . . ?
C6 C7 C8 C9 161.68(19) . . . . ?
C103 C87 C88 O28 120.6(2) . . . . ?
C102 C87 C88 O28 -0.5(3) . . . . ?
C86 C87 C88 O28 -119.9(2) . . . . ?
C103 C87 C88 C89 -58.5(2) . . . . ?
C102 C87 C88 C89 -179.62(18) . . . . ?
C86 C87 C88 C89 61.0(2) . . . . ?
O16 C48 C49 C50 -30.9(3) . . . . ?
C47 C48 C49 C50 151.69(19) . . . . ?
O23 C76 C77 C98 151.5(2) . . . . ?
C75 C76 C77 C98 -31.3(3) . . . . ?
O23 C76 C77 C78 30.4(3) . . . . ?
C75 C76 C77 C78 -152.40(19) . . . . ?
O23 C76 C77 C99 -86.3(2) . . . . ?
C75 C76 C77 C99 90.9(2) . . . . ?
O24 C78 C77 C98 116.1(2) . . . . ?
C79 C78 C77 C98 -63.9(3) . . . . ?
O24 C78 C77 C76 -119.7(2) . . . . ?
C79 C78 C77 C76 60.3(2) . . . . ?
O24 C78 C77 C99 -5.2(3) . . . . ?
C79 C78 C77 C99 174.9(2) . . . . ?
O13 C41 C40 C39 4.0(3) . . . . ?
C42 C41 C40 C39 -176.46(18) . . . . ?
O12 C38 C39 C40 -15.5(3) . . . . ?
C37 C38 C39 C40 166.26(18) . . . . ?
C41 C40 C39 C38 -67.6(2) . . . . ?
O3 C6 C5 C4 -4.4(3) . . . . ?
C7 C6 C5 C4 177.34(18) . . . . ?
C3 C4 C5 C6 69.8(2) . . . . ?
O31 C106 C130 C129 -9.1(3) . . . . ?
C107 C106 C130 C129 173.89(18) . . . . ?
O27 C86 C85 C84 23.4(3) . . . . ?
C87 C86 C85 C84 -155.65(18) . . . . ?
C83 C84 C85 C86 167.92(17) . . . . ?
O20 C58 C59 C60 -7.6(3) . . . . ?
C57 C58 C59 C60 174.81(18) . . . . ?
O33 C111 C112 C133 117.9(2) . . . . ?
C110 C111 C112 C133 -60.7(2) . . . . ?
O33 C111 C112 C134 -3.1(3) . . . . ?
C110 C111 C112 C134 178.33(18) . . . . ?
O33 C111 C112 C113 -122.0(2) . . . . ?
C110 C111 C112 C113 59.4(2) . . . . ?
O34 C113 C112 C133 3.1(3) . . . . ?
C114 C113 C112 C133 -177.46(18) . . . . ?
O34 C113 C112 C134 123.8(2) . . . . ?
C114 C113 C112 C134 -56.7(2) . . . . ?
O34 C113 C112 C111 -116.2(2) . . . . ?
C114 C113 C112 C111 63.3(2) . . . . ?
O7 C16 C17 C33 129.7(2) . . . . ?
C15 C16 C17 C33 -50.1(3) . . . . ?
O7 C16 C17 C32 8.4(3) . . . . ?
C15 C16 C17 C32 -171.4(2) . . . . ?
O7 C16 C17 C18 -109.1(2) . . . . ?
C15 C16 C17 C18 71.1(2) . . . . ?
O8 C18 C17 C33 -21.5(3) . . . . ?
C19 C18 C17 C33 157.83(19) . . . . ?
O8 C18 C17 C32 97.5(2) . . . . ?
C19 C18 C17 C32 -83.2(2) . . . . ?
O8 C18 C17 C16 -143.5(2) . . . . ?
C19 C18 C17 C16 35.8(2) . . . . ?
O21 C71 C95 C94 25.2(3) . . . . ?
C72 C71 C95 C94 -153.37(18) . . . . ?
O31 C106 C107 C131 1.8(3) . . . . ?
C130 C106 C107 C131 178.9(2) . . . . ?
O31 C106 C107 C132 -118.6(2) . . . . ?
C130 C106 C107 C132 58.4(2) . . . . ?
O31 C106 C107 C108 121.7(2) . . . . ?
C130 C106 C107 C108 -61.3(2) . . . . ?
O32 C108 C107 C131 -125.1(2) . . . . ?
C109 C108 C107 C131 56.0(3) . . . . ?
O32 C108 C107 C132 -4.8(3) . . . . ?
C109 C108 C107 C132 176.28(19) . . . . ?
O32 C108 C107 C106 115.1(2) . . . . ?
C109 C108 C107 C106 -63.7(2) . . . . ?
O11 C36 C60 C59 -21.6(3) . . . . ?
C37 C36 C60 C59 158.51(18) . . . . ?
C58 C59 C60 C36 -171.65(18) . . . . ?
O29 C91 C92 C104 -133.7(2) . . . . ?
C90 C91 C92 C104 48.3(3) . . . . ?
O29 C91 C92 C105 -12.7(3) . . . . ?
C90 C91 C92 C105 169.3(2) . . . . ?
O29 C91 C92 C93 106.9(2) . . . . ?
C90 C91 C92 C93 -71.1(2) . . . . ?
O30 C93 C92 C104 1.9(3) . . . . ?
C94 C93 C92 C104 179.7(2) . . . . ?
O30 C93 C92 C91 122.3(2) . . . . ?
C94 C93 C92 C91 -59.9(2) . . . . ?
O30 C93 C92 C105 -118.4(2) . . . . ?
C94 C93 C92 C105 59.4(3) . . . . ?
O35 C116 C115 C114 -1.3(3) . . . . ?
C117 C116 C115 C114 175.51(18) . . . . ?
O17 C51 C52 C68 -6.2(3) . . . . ?
C50 C51 C52 C68 173.01(19) . . . . ?
O17 C51 C52 C67 -127.9(2) . . . . ?
C50 C51 C52 C67 51.3(3) . . . . ?
O17 C51 C52 C53 112.6(2) . . . . ?
C50 C51 C52 C53 -68.2(2) . . . . ?
O18 C53 C52 C68 -107.8(2) . . . . ?
C54 C53 C52 C68 73.7(2) . . . . ?
O18 C53 C52 C67 12.3(3) . . . . ?
C54 C53 C52 C67 -166.14(19) . . . . ?
O18 C53 C52 C51 132.0(2) . . . . ?
C54 C53 C52 C51 -46.4(2) . . . . ?
O18 C53 C54 C55 31.2(3) . . . . ?
C52 C53 C54 C55 -150.37(19) . . . . ?
O36 C118 C117 C135 4.5(3) . . . . ?
C119 C118 C117 C135 -175.3(2) . . . . ?
O36 C118 C117 C116 -112.4(2) . . . . ?
C119 C118 C117 C116 67.8(2) . . . . ?
O36 C118 C117 C136 126.3(2) . . . . ?
C119 C118 C117 C136 -53.5(3) . . . . ?
O35 C116 C117 C118 -138.2(2) . . . . ?
C115 C116 C117 C118 44.9(3) . . . . ?
O35 C116 C117 C135 101.8(3) . . . . ?
C115 C116 C117 C135 -75.1(2) . . . . ?
O35 C116 C117 C136 -16.8(3) . . . . ?
C115 C116 C117 C136 166.3(2) . . . . ?
O34 C113 C114 C115 27.6(3) . . . . ?
C112 C113 C114 C115 -151.92(18) . . . . ?
C116 C115 C114 C113 169.16(18) . . . . ?
O39 C126 C127 C139 153.5(2) . . . . ?
C125 C126 C127 C139 -28.6(3) . . . . ?
O39 C126 C127 C128 32.9(3) . . . . ?
C125 C126 C127 C128 -149.2(2) . . . . ?
O39 C126 C127 C140 -83.8(3) . . . . ?
C125 C126 C127 C140 94.1(3) . . . . ?
O40 C128 C127 C139 130.5(2) . . . . ?
C129 C128 C127 C139 -51.3(3) . . . . ?
O40 C128 C127 C126 -106.6(2) . . . . ?
C129 C128 C127 C126 71.5(2) . . . . ?
O40 C128 C127 C140 7.1(3) . . . . ?
C129 C128 C127 C140 -174.8(2) . . . . ?
O6 C13 C14 C15 35.4(3) . . . . ?
C12 C13 C14 C15 -147.5(2) . . . . ?
O17 C51 C50 C49 -21.9(3) . . . . ?
C52 C51 C50 C49 158.87(18) . . . . ?
C48 C49 C50 C51 169.78(18) . . . . ?
C64 C42 C43 O14 136.0(2) . . . . ?
C41 C42 C43 O14 14.2(3) . . . . ?
C63 C42 C43 O14 -103.2(2) . . . . ?
C64 C42 C43 C44 -48.1(3) . . . . ?
C41 C42 C43 C44 -169.9(3) . . . . ?
C63 C42 C43 C44 72.8(3) . . . . ?
O33 C111 C110 C109 15.4(3) . . . . ?
C112 C111 C110 C109 -165.97(18) . . . . ?
O16 C48 C47 C66 -116.8(2) . . . . ?
C49 C48 C47 C66 60.7(3) . . . . ?
O16 C48 C47 C65 5.0(3) . . . . ?
C49 C48 C47 C65 -177.54(19) . . . . ?
O16 C48 C47 C46 123.3(2) . . . . ?
C49 C48 C47 C46 -59.3(2) . . . . ?
O7 C16 C15 C14 28.6(3) . . . . ?
C17 C16 C15 C14 -151.57(19) . . . . ?
C13 C14 C15 C16 -169.77(19) . . . . ?
O30 C93 C94 C95 -6.0(3) . . . . ?
C92 C93 C94 C95 176.20(18) . . . . ?
C71 C95 C94 C93 -77.0(2) . . . . ?
O6 C13 C12 C31 2.1(3) . . . . ?
C14 C13 C12 C31 -175.1(2) . . . . ?
O6 C13 C12 C11 -114.7(2) . . . . ?
C14 C13 C12 C11 68.1(2) . . . . ?
O6 C13 C12 C30 123.2(2) . . . . ?
C14 C13 C12 C30 -54.0(3) . . . . ?
O5 C11 C12 C31 -105.9(2) . . . . ?
C10 C11 C12 C31 69.1(2) . . . . ?
O5 C11 C12 C13 12.9(3) . . . . ?
C10 C11 C12 C13 -172.16(19) . . . . ?
O5 C11 C12 C30 132.1(2) . . . . ?
C10 C11 C12 C30 -52.9(3) . . . . ?
O19 C56 C55 C54 -8.2(3) . . . . ?
C57 C56 C55 C54 173.72(18) . . . . ?
C53 C54 C55 C56 72.8(2) . . . . ?
O40 C128 C129 C130 31.1(3) . . . . ?
C127 C128 C129 C130 -147.02(19) . . . . ?
C106 C130 C129 C128 -77.9(2) . . . . ?
O32 C108 C109 C110 14.3(3) . . . . ?
C107 C108 C109 C110 -166.78(18) . . . . ?
C111 C110 C109 C108 67.4(2) . . . . ?
O37 C121 C122 C138 116.5(3) . . . . ?
C120 C121 C122 C138 -63.9(3) . . . . ?
O37 C121 C122 C137 -4.8(3) . . . . ?
C120 C121 C122 C137 174.8(2) . . . . ?
O37 C121 C122 C123 -120.1(2) . . . . ?
C120 C121 C122 C123 59.5(3) . . . . ?
O38 C123 C122 C138 154.2(2) . . . . ?
C124 C123 C122 C138 -29.2(3) . . . . ?
O38 C123 C122 C137 -84.0(3) . . . . ?
C124 C123 C122 C137 92.6(3) . . . . ?
O38 C123 C122 C121 33.5(3) . . . . ?
C124 C123 C122 C121 -149.9(2) . . . . ?
O28 C88 C89 C90 16.7(3) . . . . ?
C87 C88 C89 C90 -164.25(18) . . . . ?
O22 C73 C74 C75 -16.9(3) . . . . ?
C72 C73 C74 C75 165.18(19) . . . . ?
C66 C47 C46 O15 17.2(3) . . . . ?
C48 C47 C46 O15 136.5(2) . . . . ?
C65 C47 C46 O15 -103.2(3) . . . . ?
C66 C47 C46 C45 -165.1(2) . . . . ?
C48 C47 C46 C45 -45.8(3) . . . . ?
C65 C47 C46 C45 74.5(3) . . . . ?
O5 C11 C10 C9 -27.5(3) . . . . ?
C12 C11 C10 C9 157.6(2) . . . . ?
O29 C91 C90 C89 11.8(3) . . . . ?
C92 C91 C90 C89 -170.22(19) . . . . ?
C88 C89 C90 C91 67.0(3) . . . . ?
O23 C76 C75 C74 -19.9(3) . . . . ?
C77 C76 C75 C74 162.95(19) . . . . ?
C73 C74 C75 C76 -60.9(3) . . . . ?
O25 C81 C80 C79 2.4(3) . . . . ?
C82 C81 C80 C79 -178.82(19) . . . . ?
C11 C10 C9 C8 -60.6(3) . . . . ?
O4 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C10 176.25(19) . . . . ?
O24 C78 C79 C80 -12.6(3) . . . . ?
C77 C78 C79 C80 167.3(2) . . . . ?
C81 C80 C79 C78 -67.4(3) . . . . ?
O36 C118 C119 C120 0.5(3) . . . . ?
C117 C118 C119 C120 -179.7(2) . . . . ?
O39 C126 C125 C124 -11.3(3) . . . . ?
C127 C126 C125 C124 170.8(2) . . . . ?
C118 C119 C120 C121 -71.4(3) . . . . ?
O37 C121 C120 C119 -12.2(4) . . . . ?
C122 C121 C120 C119 168.2(2) . . . . ?
O38 C123 C124 C125 -18.3(3) . . . . ?
C122 C123 C124 C125 165.1(2) . . . . ?
C126 C125 C124 C123 -61.2(3) . . . . ?
O15 C46 C45 C44 -3.7(4) . . . . ?
C47 C46 C45 C44 178.5(2) . . . . ?
O14 C43 C44 C45 -7.9(5) . . . . ?
C42 C43 C44 C45 176.1(3) . . . . ?
C46 C45 C44 C43 -65.9(4) . . . . ?
