#------------------------------------------------------------------------------
#$Date: 2021-11-30 00:56:58 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129318.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_7129318
loop_
_publ_author_name
'Parthasarathy, Venkatakrishnan'
'Kashyap, Nitisha'
'Chetti, Prabhakar'
_publ_section_title
;
 Coronene-Embedded ‘Super’ Coumarins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04976C
_journal_year                    2021
_chemical_formula_moiety         'C59 H52 O2, C7 H8'
_chemical_formula_sum            'C66 H60 O2'
_chemical_formula_weight         885.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-07 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.26(4)
_cell_angle_beta                 108.02(4)
_cell_angle_gamma                105.66(4)
_cell_formula_units_Z            2
_cell_length_a                   11.778(9)
_cell_length_b                   13.919(12)
_cell_length_c                   16.801(15)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.83
_cell_volume                     2466(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.609
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1091P)²+3.3660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04976c2.cif
_cod_data_source_block           shelx
_cod_database_code               7129318
_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   0.986
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4737(4) 0.6306(3) 0.1619(2) 0.0419(9) Uani 1 1 d . U . . .
C2 C 0.4858(4) 0.5399(3) 0.1234(2) 0.0440(9) Uani 1 1 d . U . . .
H2 H 0.458708 0.521704 0.064044 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5365(3) 0.4785(3) 0.1719(2) 0.0418(9) Uani 1 1 d . U . . .
H3 H 0.540906 0.418608 0.144431 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5825(3) 0.5036(3) 0.2626(2) 0.0342(8) Uani 1 1 d . U . . .
C5 C 0.5646(3) 0.5914(3) 0.3020(2) 0.0342(8) Uani 1 1 d . U . . .
C6 C 0.5119(3) 0.6530(3) 0.2498(2) 0.0430(9) Uani 1 1 d . U . . .
H6 H 0.502767 0.711314 0.276083 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6358(3) 0.4395(2) 0.3155(2) 0.0324(7) Uani 1 1 d . U . . .
C8 C 0.6491(3) 0.4547(2) 0.4017(2) 0.0286(7) Uani 1 1 d . U . . .
C9 C 0.6345(3) 0.5454(2) 0.4432(2) 0.0281(7) Uani 1 1 d . U . . .
C10 C 0.5969(3) 0.6143(2) 0.3942(2) 0.0316(7) Uani 1 1 d . U . . .
C11 C 0.6637(3) 0.5666(2) 0.5334(2) 0.0275(7) Uani 1 1 d . U . . .
C12 C 0.6574(3) 0.6584(2) 0.5748(2) 0.0314(7) Uani 1 1 d . U . . .
C13 C 0.6201(4) 0.7265(3) 0.5233(2) 0.0412(9) Uani 1 1 d . U . . .
H13 H 0.615516 0.787225 0.549179 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5911(4) 0.7056(3) 0.4376(2) 0.0414(9) Uani 1 1 d . U . . .
H14 H 0.566738 0.752190 0.406036 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6855(3) 0.6795(2) 0.6663(2) 0.0334(8) Uani 1 1 d . U . . .
C16 C 0.6735(3) 0.7680(3) 0.7091(2) 0.0402(9) Uani 1 1 d . U . . .
H16 H 0.650634 0.814858 0.677213 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6939(3) 0.7878(3) 0.7951(2) 0.0419(9) Uani 1 1 d . U . . .
C18 C 0.7209(4) 0.7121(3) 0.8401(2) 0.0489(10) Uani 1 1 d . U . . .
H18 H 0.729907 0.720780 0.897693 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7342(4) 0.6258(3) 0.8011(2) 0.0462(9) Uani 1 1 d . U . . .
H19 H 0.749823 0.576740 0.832462 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7247(3) 0.6099(3) 0.7145(2) 0.0359(8) Uani 1 1 d . U . . .
C21 C 0.7467(3) 0.5225(2) 0.6733(2) 0.0323(7) Uani 1 1 d . U . . .
C22 C 0.7065(3) 0.4973(2) 0.5844(2) 0.0284(7) Uani 1 1 d . U . . .
C23 C 0.7066(3) 0.4013(2) 0.5416(2) 0.0314(7) Uani 1 1 d . U . . .
C24 C 0.6784(3) 0.3805(2) 0.4513(2) 0.0302(7) Uani 1 1 d . U . . .
C25 C 0.6803(3) 0.2866(3) 0.4097(2) 0.0350(8) Uani 1 1 d . U . . .
C26 C 0.6967(3) 0.2821(3) 0.3271(2) 0.0385(8) Uani 1 1 d . U . . .
C27 C 0.6811(3) 0.3616(3) 0.2831(2) 0.0367(8) Uani 1 1 d . U . . .
C28 C 0.7273(4) 0.3682(3) 0.2148(2) 0.0474(10) Uani 1 1 d . U . . .
H28 H 0.725022 0.422840 0.187679 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7752(4) 0.2972(3) 0.1871(3) 0.0553(11) Uani 1 1 d . U . . .
H29 H 0.803693 0.304559 0.141624 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7823(4) 0.2139(3) 0.2256(3) 0.0500(10) Uani 1 1 d . U . . .
C31 C 0.7452(4) 0.2092(3) 0.2955(2) 0.0463(9) Uani 1 1 d . U . . .
H31 H 0.752166 0.155794 0.323377 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6774(3) 0.2069(3) 0.4562(2) 0.0399(8) Uani 1 1 d D U . . .
C33 C 0.7038(3) 0.2266(3) 0.5434(2) 0.0408(9) Uani 1 1 d D U . . .
C34 C 0.680(2) 0.1366(13) 0.5856(18) 0.049(3) Uani 0.526(7) 1 d D U P A 1
H34 H 0.686110 0.144185 0.642634 0.059 Uiso 0.526(7) 1 calc R U P A 1
C35 C 0.6486(17) 0.0417(13) 0.5337(9) 0.058(3) Uani 0.526(7) 1 d D U P A 1
H35 H 0.640724 -0.015259 0.558359 0.070 Uiso 0.526(7) 1 calc R U P A 1
C36 C 0.628(3) 0.0275(14) 0.4438(10) 0.060(3) Uani 0.526(7) 1 d D U P A 1
O1 O 0.6016(7) -0.0559(4) 0.3968(4) 0.085(3) Uani 0.526(7) 1 d D U P A 1
O2 O 0.646(2) 0.1120(8) 0.4118(12) 0.052(3) Uani 0.526(7) 1 d D U P A 1
C34' C 0.634(4) 0.0970(13) 0.413(2) 0.049(4) Uani 0.474(7) 1 d D U P A 2
H34' H 0.604220 0.077937 0.353379 0.059 Uiso 0.474(7) 1 calc R U P A 2
C35' C 0.640(3) 0.0240(17) 0.4625(11) 0.061(3) Uani 0.474(7) 1 d D U P A 2
H35' H 0.618186 -0.043881 0.436155 0.074 Uiso 0.474(7) 1 calc R U P A 2
C36' C 0.677(2) 0.0512(14) 0.5536(11) 0.063(4) Uani 0.474(7) 1 d D U P A 2
O1' O 0.6833(9) -0.0095(5) 0.6012(5) 0.091(3) Uani 0.474(7) 1 d D U P A 2
O2' O 0.7051(18) 0.1504(10) 0.5857(12) 0.053(3) Uani 0.474(7) 1 d D U P A 2
C37 C 0.7362(3) 0.3285(3) 0.5899(2) 0.0356(8) Uani 1 1 d . U . . .
C38 C 0.8053(3) 0.3633(3) 0.6812(2) 0.0374(8) Uani 1 1 d . U . . .
C39 C 0.8160(3) 0.4625(3) 0.7216(2) 0.0377(8) Uani 1 1 d . U . . .
C40 C 0.9080(4) 0.5035(3) 0.8046(2) 0.0502(10) Uani 1 1 d . U . . .
H40 H 0.921846 0.570060 0.830834 0.060 Uiso 1 1 calc R U . . .
C41 C 0.9775(4) 0.4479(3) 0.8477(3) 0.0574(11) Uani 1 1 d . U . . .
H41 H 1.036187 0.477600 0.902530 0.069 Uiso 1 1 calc R U . . .
C42 C 0.9623(4) 0.3481(3) 0.8113(3) 0.0521(10) Uani 1 1 d . U . . .
C43 C 0.8789(4) 0.3091(3) 0.7286(3) 0.0483(10) Uani 1 1 d . U . . .
H43 H 0.870238 0.243806 0.702511 0.058 Uiso 1 1 calc R U . . .
C44 C 1.0408(5) 0.2884(4) 0.8612(3) 0.0745(14) Uani 1 1 d . U . . .
C47 C 1.0028(7) 0.1792(4) 0.8181(4) 0.123(3) Uani 1 1 d . U . . .
H47A H 0.913792 0.148026 0.803782 0.185 Uiso 1 1 calc R U . . .
H47B H 1.022671 0.175308 0.766762 0.185 Uiso 1 1 calc R U . . .
H47C H 1.047587 0.144005 0.855890 0.185 Uiso 1 1 calc R U . . .
C45 C 1.1770(6) 0.3423(6) 0.8855(7) 0.163(4) Uani 1 1 d . U . . .
H45A H 1.196144 0.411893 0.912831 0.244 Uiso 1 1 calc R U . . .
H45B H 1.224215 0.309366 0.924221 0.244 Uiso 1 1 calc R U . . .
H45C H 1.199299 0.340669 0.835093 0.244 Uiso 1 1 calc R U . . .
C46 C 1.0164(9) 0.2841(7) 0.9471(5) 0.153(3) Uani 1 1 d . U . . .
H46A H 0.928636 0.249565 0.935139 0.230 Uiso 1 1 calc R U . . .
H46B H 1.066009 0.247766 0.979943 0.230 Uiso 1 1 calc R U . . .
H46C H 1.039478 0.352197 0.979142 0.230 Uiso 1 1 calc R U . . .
C48 C 0.6906(4) 0.8866(3) 0.8429(3) 0.0546(10) Uani 1 1 d . U . . .
C50 C 0.8233(5) 0.9454(4) 0.9064(3) 0.0796(15) Uani 1 1 d . U . . .
H50A H 0.851284 0.903402 0.944813 0.119 Uiso 1 1 calc R U . . .
H50B H 0.879826 0.963378 0.875742 0.119 Uiso 1 1 calc R U . . .
H50C H 0.822004 1.006273 0.938478 0.119 Uiso 1 1 calc R U . . .
C49 C 0.5993(5) 0.8634(4) 0.8916(4) 0.0927(18) Uani 1 1 d . U . . .
H49A H 0.515898 0.826468 0.851829 0.139 Uiso 1 1 calc R U . . .
H49B H 0.625571 0.822955 0.932012 0.139 Uiso 1 1 calc R U . . .
H49C H 0.599148 0.926218 0.921397 0.139 Uiso 1 1 calc R U . . .
C51 C 0.6497(6) 0.9560(4) 0.7830(3) 0.0940(19) Uani 1 1 d . U . . .
H51A H 0.566482 0.920767 0.742389 0.141 Uiso 1 1 calc R U . . .
H51B H 0.649633 1.016781 0.815966 0.141 Uiso 1 1 calc R U . . .
H51C H 0.707455 0.973886 0.753229 0.141 Uiso 1 1 calc R U . . .
C52 C 0.4165(4) 0.6979(3) 0.1065(3) 0.0561(10) Uani 1 1 d . U . . .
C53 C 0.4018(8) 0.7876(5) 0.1570(4) 0.126(3) Uani 1 1 d . U . . .
H53A H 0.352835 0.763487 0.191301 0.189 Uiso 1 1 calc R U . . .
H53B H 0.483514 0.832800 0.193445 0.189 Uiso 1 1 calc R U . . .
H53C H 0.359845 0.823402 0.118243 0.189 Uiso 1 1 calc R U . . .
C54 C 0.4934(7) 0.7326(5) 0.0514(4) 0.113(2) Uani 1 1 d . U . . .
H54A H 0.501213 0.674276 0.020065 0.170 Uiso 1 1 calc R U . . .
H54B H 0.451988 0.768068 0.011931 0.170 Uiso 1 1 calc R U . . .
H54C H 0.575657 0.777466 0.087134 0.170 Uiso 1 1 calc R U . . .
C55 C 0.2831(5) 0.6335(5) 0.0446(4) 0.107(2) Uani 1 1 d . U . . .
H55A H 0.287668 0.575257 0.011023 0.160 Uiso 1 1 calc R U . . .
H55B H 0.230150 0.610931 0.076935 0.160 Uiso 1 1 calc R U . . .
H55C H 0.248305 0.674127 0.007484 0.160 Uiso 1 1 calc R U . . .
C56 C 0.8366(5) 0.1342(4) 0.1948(3) 0.0764(14) Uani 1 1 d D U . . .
C57 C 0.9673(11) 0.1492(12) 0.2655(8) 0.126(5) Uani 0.631(11) 1 d D U P B 3
H57A H 1.022372 0.217335 0.273883 0.189 Uiso 0.631(11) 1 calc R U P B 3
H57B H 0.955298 0.138423 0.318170 0.189 Uiso 0.631(11) 1 calc R U P B 3
H57C H 1.004165 0.101089 0.247570 0.189 Uiso 0.631(11) 1 calc R U P B 3
C58 C 0.7521(13) 0.0294(8) 0.1820(10) 0.127(5) Uani 0.631(11) 1 d D U P B 3
H58A H 0.734073 0.020561 0.233162 0.190 Uiso 0.631(11) 1 calc R U P B 3
H58B H 0.674854 0.018072 0.135266 0.190 Uiso 0.631(11) 1 calc R U P B 3
H58C H 0.792295 -0.018699 0.169108 0.190 Uiso 0.631(11) 1 calc R U P B 3
C59 C 0.8671(14) 0.1505(9) 0.1135(7) 0.118(4) Uani 0.631(11) 1 d D U P B 3
H59A H 0.922055 0.218946 0.123008 0.177 Uiso 0.631(11) 1 calc R U P B 3
H59B H 0.907867 0.103018 0.100386 0.177 Uiso 0.631(11) 1 calc R U P B 3
H59C H 0.790425 0.139789 0.066545 0.177 Uiso 0.631(11) 1 calc R U P B 3
C58' C 0.736(3) 0.0765(17) 0.0990(12) 0.129(7) Uani 0.369(11) 1 d . U P B 4
H58D H 0.652434 0.053031 0.101246 0.193 Uiso 0.369(11) 1 calc R U P B 4
H58E H 0.738023 0.123140 0.061072 0.193 Uiso 0.369(11) 1 calc R U P B 4
H58F H 0.757250 0.019220 0.078511 0.193 Uiso 0.369(11) 1 calc R U P B 4
C57' C 0.816(3) 0.0410(15) 0.2405(15) 0.108(5) Uani 0.369(11) 1 d . U P B 4
H57D H 0.728153 0.010966 0.229844 0.162 Uiso 0.369(11) 1 calc R U P B 4
H57E H 0.847609 -0.008919 0.218472 0.162 Uiso 0.369(11) 1 calc R U P B 4
H57F H 0.861225 0.064422 0.301045 0.162 Uiso 0.369(11) 1 calc R U P B 4
C59' C 0.967(2) 0.177(2) 0.212(2) 0.142(7) Uani 0.369(11) 1 d . U P B 4
H59D H 0.998191 0.125591 0.191668 0.213 Uiso 0.369(11) 1 calc R U P B 4
H59E H 0.980917 0.232088 0.182276 0.213 Uiso 0.369(11) 1 calc R U P B 4
H59F H 1.010724 0.202163 0.272003 0.213 Uiso 0.369(11) 1 calc R U P B 4
C1T C -0.021(3) 0.575(2) 0.4837(14) 0.167(7) Uani 0.5 1 d D U P C -1
C2T C -0.031(3) 0.529(3) 0.4037(17) 0.180(8) Uani 0.5 1 d D U P C -1
H2T H -0.049942 0.553087 0.353434 0.217 Uiso 0.5 1 calc R U P C -1
C3T C -0.006(4) 0.440(3) 0.4145(19) 0.158(7) Uani 0.5 1 d D U P C -1
H3T H -0.006554 0.402010 0.365131 0.189 Uiso 0.5 1 calc R U P C -1
C4T C 0.020(2) 0.397(2) 0.4829(14) 0.148(6) Uani 0.5 1 d D U P C -1
H4T H 0.032322 0.334030 0.476854 0.178 Uiso 0.5 1 calc R U P C -1
C5T C 0.028(2) 0.444(2) 0.5616(13) 0.158(6) Uani 0.5 1 d D U P C -1
H5T H 0.045241 0.415523 0.609766 0.189 Uiso 0.5 1 calc R U P C -1
C6T C 0.007(4) 0.543(3) 0.5628(14) 0.157(7) Uani 0.5 1 d D U P C -1
H6T H 0.011927 0.583060 0.612746 0.189 Uiso 0.5 1 calc R U P C -1
C7T C -0.041(2) 0.677(2) 0.4871(18) 0.272(11) Uani 0.5 1 d D U P C -1
H7T1 H -0.033381 0.704445 0.544261 0.408 Uiso 0.5 1 calc R U P C -1
H7T2 H 0.020738 0.722660 0.470880 0.408 Uiso 0.5 1 calc R U P C -1
H7T3 H -0.124037 0.669402 0.448350 0.408 Uiso 0.5 1 calc R U P C -1
C60 C 0.856(3) 0.8259(19) 0.3782(18) 0.279(13) Uani 0.5 1 d D U P . .
H60A H 0.793078 0.788572 0.398595 0.419 Uiso 0.5 1 calc R U P . .
H60B H 0.815275 0.841442 0.324482 0.419 Uiso 0.5 1 calc R U P . .
H60C H 0.907424 0.785321 0.370585 0.419 Uiso 0.5 1 calc R U P . .
C61 C 0.9332(13) 0.9190(12) 0.4394(10) 0.219(5) Uani 1 1 d D U . . .
C62 C 0.9032(11) 0.9309(11) 0.5130(10) 0.200(5) Uani 1 1 d D U . . .
H62 H 0.837531 0.882243 0.520134 0.240 Uiso 1 1 calc R U . . .
C63 C 0.9751(13) 1.0178(14) 0.5745(10) 0.213(5) Uani 1 1 d D U . . .
H63 H 0.931(10) 1.021(10) 0.613(6) 0.256 Uiso 1 1 d D 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
C6 C1 C2 117.2(3) . . ?
C6 C1 C52 122.3(3) . . ?
C2 C1 C52 120.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C7 123.0(3) . . ?
C5 C4 C7 119.5(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C10 121.4(3) . . ?
C4 C5 C10 119.6(3) . . ?
C1 C6 C5 123.1(3) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C4 119.3(3) . . ?
C8 C7 C27 117.9(3) . . ?
C4 C7 C27 122.7(3) . . ?
C7 C8 C24 120.3(3) . . ?
C7 C8 C9 120.8(3) . . ?
C24 C8 C9 118.9(3) . . ?
C10 C9 C11 120.3(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C9 C8 120.2(3) . . ?
C9 C10 C14 118.1(3) . . ?
C9 C10 C5 120.1(3) . . ?
C14 C10 C5 121.8(3) . . ?
C12 C11 C9 120.3(3) . . ?
C12 C11 C22 119.3(3) . . ?
C9 C11 C22 120.4(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 121.8(3) . . ?
C11 C12 C15 120.4(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C10 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C12 119.3(3) . . ?
C16 C15 C12 121.8(3) . . ?
C17 C16 C15 123.2(4) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 C48 123.5(4) . . ?
C18 C17 C48 119.8(3) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 117.4(3) . . ?
C15 C20 C21 120.0(3) . . ?
C19 C20 C21 122.6(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C39 117.7(3) . . ?
C20 C21 C39 122.7(3) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 C11 120.5(3) . . ?
C23 C22 C11 119.1(3) . . ?
C37 C23 C24 120.1(3) . . ?
C37 C23 C22 119.7(3) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 C8 119.5(3) . . ?
C23 C24 C8 120.5(3) . . ?
C24 C25 C32 116.8(3) . . ?
C24 C25 C26 118.1(3) . . ?
C32 C25 C26 124.9(3) . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 C25 118.6(3) . . ?
C31 C26 C25 121.9(3) . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C7 122.6(3) . . ?
C26 C27 C7 120.2(3) . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 117.0(4) . . ?
C31 C30 C56 121.3(4) . . ?
C29 C30 C56 121.6(4) . . ?
C30 C31 C26 123.2(4) . . ?
C30 C31 H31 118.4 . . ?
C26 C31 H31 118.4 . . ?
O2 C32 C33 121.2(8) . . ?
O2 C32 C25 117.5(8) . . ?
C33 C32 C25 121.3(3) . . ?
C33 C32 C34' 116.2(13) . . ?
C25 C32 C34' 122.3(13) . . ?
O2' C33 C32 119.7(9) . . ?
O2' C33 C37 119.5(9) . . ?
C32 C33 C37 120.6(3) . . ?
C32 C33 C34 117.9(11) . . ?
C37 C33 C34 121.0(11) . . ?
C35 C34 C33 116(2) . . ?
C35 C34 H34 122.2 . . ?
C33 C34 H34 122.2 . . ?
C34 C35 C36 123.1(18) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
O1 C36 O2 119.3(14) . . ?
O1 C36 C35 124.1(17) . . ?
O2 C36 C35 116.5(17) . . ?
C32 O2 C36 125.3(16) . . ?
C35' C34' C32 119(2) . . ?
C35' C34' H34' 120.5 . . ?
C32 C34' H34' 120.5 . . ?
C34' C35' C36' 121(2) . . ?
C34' C35' H35' 119.4 . . ?
C36' C35' H35' 119.4 . . ?
O1' C36' O2' 120.2(16) . . ?
O1' C36' C35' 124.6(18) . . ?
O2' C36' C35' 115.1(19) . . ?
C36' O2' C33 128.1(16) . . ?
C23 C37 C33 117.0(3) . . ?
C23 C37 C38 118.3(3) . . ?
C33 C37 C38 124.6(3) . . ?
C43 C38 C39 118.5(3) . . ?
C43 C38 C37 121.9(3) . . ?
C39 C38 C37 118.7(3) . . ?
C40 C39 C38 116.9(3) . . ?
C40 C39 C21 122.6(3) . . ?
C38 C39 C21 120.0(3) . . ?
C41 C40 C39 122.1(4) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 117.1(4) . . ?
C43 C42 C44 122.6(4) . . ?
C41 C42 C44 120.2(4) . . ?
C42 C43 C38 123.4(4) . . ?
C42 C43 H43 118.3 . . ?
C38 C43 H43 118.3 . . ?
C45 C44 C47 113.0(6) . . ?
C45 C44 C42 111.0(5) . . ?
C47 C44 C42 113.7(4) . . ?
C45 C44 C46 105.9(6) . . ?
C47 C44 C46 104.4(6) . . ?
C42 C44 C46 108.2(5) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C48 C51 107.8(4) . . ?
C50 C48 C17 108.5(3) . . ?
C51 C48 C17 112.6(4) . . ?
C50 C48 C49 109.3(4) . . ?
C51 C48 C49 107.7(4) . . ?
C17 C48 C49 110.8(4) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 111.2(5) . . ?
C53 C52 C1 113.8(4) . . ?
C54 C52 C1 109.5(4) . . ?
C53 C52 C55 106.5(5) . . ?
C54 C52 C55 106.5(5) . . ?
C1 C52 C55 109.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C59 110.6(7) . . ?
C59' C56 C30 111.4(11) . . ?
C58 C56 C30 111.2(6) . . ?
C59 C56 C30 113.1(5) . . ?
C58 C56 C57 109.4(8) . . ?
C59 C56 C57 104.8(7) . . ?
C30 C56 C57 107.6(6) . . ?
C59' C56 C57' 108.3(15) . . ?
C30 C56 C57' 111.0(8) . . ?
C59' C56 C58' 122.4(15) . . ?
C30 C56 C58' 104.6(8) . . ?
C57' C56 C58' 98.3(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C58' H58D 109.5 . . ?
C56 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C56 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C56 C57' H57D 109.5 . . ?
C56 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C56 C59' H59D 109.5 . . ?
C56 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C56 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C2T C1T C6T 131(3) . . ?
C2T C1T C7T 114.0(18) . . ?
C6T C1T C7T 115.0(16) . . ?
C3T C2T C1T 105(3) . . ?
C3T C2T H2T 127.5 . . ?
C1T C2T H2T 127.5 . . ?
C4T C3T C2T 132(3) . . ?
C4T C3T H3T 113.9 . . ?
C2T C3T H3T 113.9 . . ?
C3T C4T C5T 122(3) . . ?
C3T C4T H4T 119.1 . . ?
C5T C4T H4T 119.1 . . ?
C4T C5T C6T 114(2) . . ?
C4T C5T H5T 123.1 . . ?
C6T C5T H5T 123.1 . . ?
C1T C6T C5T 116.2(19) . . ?
C1T C6T H6T 121.9 . . ?
C5T C6T H6T 121.9 . . ?
C1T C7T H7T1 109.5 . . ?
C1T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 125.2(15) 2_776 . ?
C63 C61 C60 121(2) 2_776 . ?
C62 C61 C60 114.2(18) . . ?
C63 C62 C61 117.0(13) . . ?
C63 C62 H62 121.5 . . ?
C61 C62 H62 121.5 . . ?
C61 C63 C62 117.8(15) 2_776 . ?
C61 C63 H63 136(8) 2_776 . ?
C62 C63 H63 105(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.375(5) . ?
C1 C2 1.417(5) . ?
C1 C52 1.530(5) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(5) . ?
C4 C7 1.453(5) . ?
C5 C6 1.416(5) . ?
C5 C10 1.453(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(5) . ?
C7 C27 1.455(5) . ?
C8 C24 1.443(5) . ?
C8 C9 1.453(4) . ?
C9 C10 1.402(5) . ?
C9 C11 1.424(5) . ?
C10 C14 1.424(5) . ?
C11 C12 1.419(5) . ?
C11 C22 1.447(4) . ?
C12 C13 1.417(5) . ?
C12 C15 1.448(5) . ?
C13 C14 1.351(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.409(5) . ?
C15 C16 1.421(5) . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(6) . ?
C17 C48 1.531(5) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.458(5) . ?
C21 C22 1.392(5) . ?
C21 C39 1.459(5) . ?
C22 C23 1.447(5) . ?
C23 C37 1.415(5) . ?
C23 C24 1.427(5) . ?
C24 C25 1.423(5) . ?
C25 C32 1.423(5) . ?
C25 C26 1.456(5) . ?
C26 C27 1.417(5) . ?
C26 C31 1.422(5) . ?
C27 C28 1.416(5) . ?
C28 C29 1.369(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(6) . ?
C30 C56 1.539(6) . ?
C31 H31 0.9300 . ?
C32 O2 1.337(12) . ?
C32 C33 1.379(5) . ?
C32 C34' 1.496(19) . ?
C33 O2' 1.342(13) . ?
C33 C37 1.432(5) . ?
C33 C34 1.510(18) . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.435(12) . ?
C35 H35 0.9300 . ?
C36 O1 1.233(18) . ?
C36 O2 1.339(15) . ?
C34' C35' 1.39(2) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.429(13) . ?
C35' H35' 0.9300 . ?
C36' O1' 1.226(19) . ?
C36' O2' 1.338(15) . ?
C37 C38 1.450(5) . ?
C38 C43 1.418(5) . ?
C38 C39 1.426(5) . ?
C39 C40 1.415(5) . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(5) . ?
C42 C44 1.528(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.477(8) . ?
C44 C47 1.493(7) . ?
C44 C46 1.561(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 C50 1.529(6) . ?
C48 C51 1.529(7) . ?
C48 C49 1.532(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.511(7) . ?
C52 C54 1.514(7) . ?
C52 C55 1.543(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C59' 1.41(2) . ?
C56 C58 1.477(11) . ?
C56 C59 1.540(9) . ?
C56 C57 1.570(11) . ?
C56 C57' 1.58(2) . ?
C56 C58' 1.633(19) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C1T C2T 1.383(18) . ?
C1T C6T 1.416(18) . ?
C1T C7T 1.501(19) . ?
C2T C3T 1.363(18) . ?
C2T H2T 0.9300 . ?
C3T C4T 1.342(18) . ?
C3T H3T 0.9300 . ?
C4T C5T 1.372(17) . ?
C4T H4T 0.9300 . ?
C5T C6T 1.465(18) . ?
C5T H5T 0.9300 . ?
C6T H6T 0.9300 . ?
C7T H7T1 0.9600 . ?
C7T H7T2 0.9600 . ?
C7T H7T3 0.9600 . ?
C60 C61 1.435(17) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C63 1.298(17) 2_776 ?
C61 C62 1.392(13) . ?
C62 C63 1.371(14) . ?
C62 H62 0.9300 . ?
C63 H63 0.95(2) . ?
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
C6 C1 C2 C3 -1.7(6) . . . . ?
C52 C1 C2 C3 -179.9(4) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 5.0(5) . . . . ?
C2 C3 C4 C7 179.5(3) . . . . ?
C3 C4 C5 C6 -5.0(5) . . . . ?
C7 C4 C5 C6 -179.6(3) . . . . ?
C3 C4 C5 C10 173.1(3) . . . . ?
C7 C4 C5 C10 -1.6(5) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
C52 C1 C6 C5 179.7(4) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C10 C5 C6 C1 -176.2(3) . . . . ?
C3 C4 C7 C8 -163.8(3) . . . . ?
C5 C4 C7 C8 10.6(5) . . . . ?
C3 C4 C7 C27 18.7(5) . . . . ?
C5 C4 C7 C27 -166.9(3) . . . . ?
C4 C7 C8 C24 167.9(3) . . . . ?
C27 C7 C8 C24 -14.4(5) . . . . ?
C4 C7 C8 C9 -12.3(5) . . . . ?
C27 C7 C8 C9 165.3(3) . . . . ?
C7 C8 C9 C10 5.0(4) . . . . ?
C24 C8 C9 C10 -175.3(3) . . . . ?
C7 C8 C9 C11 -172.1(3) . . . . ?
C24 C8 C9 C11 7.6(4) . . . . ?
C11 C9 C10 C14 1.0(5) . . . . ?
C8 C9 C10 C14 -176.1(3) . . . . ?
C11 C9 C10 C5 -178.7(3) . . . . ?
C8 C9 C10 C5 4.2(5) . . . . ?
C6 C5 C10 C9 172.3(3) . . . . ?
C4 C5 C10 C9 -5.8(5) . . . . ?
C6 C5 C10 C14 -7.5(5) . . . . ?
C4 C5 C10 C14 174.5(3) . . . . ?
C10 C9 C11 C12 -1.2(4) . . . . ?
C8 C9 C11 C12 175.8(3) . . . . ?
C10 C9 C11 C22 -177.9(3) . . . . ?
C8 C9 C11 C22 -0.9(4) . . . . ?
C9 C11 C12 C13 0.7(5) . . . . ?
C22 C11 C12 C13 177.4(3) . . . . ?
C9 C11 C12 C15 179.2(3) . . . . ?
C22 C11 C12 C15 -4.1(4) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C15 C12 C13 C14 -178.4(3) . . . . ?
C12 C13 C14 C10 -0.3(6) . . . . ?
C9 C10 C14 C13 -0.3(5) . . . . ?
C5 C10 C14 C13 179.5(3) . . . . ?
C13 C12 C15 C20 -178.6(3) . . . . ?
C11 C12 C15 C20 2.9(5) . . . . ?
C13 C12 C15 C16 2.0(5) . . . . ?
C11 C12 C15 C16 -176.5(3) . . . . ?
C20 C15 C16 C17 -2.4(5) . . . . ?
C12 C15 C16 C17 177.0(3) . . . . ?
C15 C16 C17 C18 -3.7(5) . . . . ?
C15 C16 C17 C48 175.4(3) . . . . ?
C16 C17 C18 C19 4.1(6) . . . . ?
C48 C17 C18 C19 -175.0(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C16 C15 C20 C19 8.0(5) . . . . ?
C12 C15 C20 C19 -171.4(3) . . . . ?
C16 C15 C20 C21 -175.5(3) . . . . ?
C12 C15 C20 C21 5.1(5) . . . . ?
C18 C19 C20 C15 -7.7(5) . . . . ?
C18 C19 C20 C21 175.8(3) . . . . ?
C15 C20 C21 C22 -12.1(5) . . . . ?
C19 C20 C21 C22 164.3(3) . . . . ?
C15 C20 C21 C39 164.4(3) . . . . ?
C19 C20 C21 C39 -19.2(5) . . . . ?
C20 C21 C22 C23 -168.9(3) . . . . ?
C39 C21 C22 C23 14.4(4) . . . . ?
C20 C21 C22 C11 10.9(5) . . . . ?
C39 C21 C22 C11 -165.8(3) . . . . ?
C12 C11 C22 C21 -3.0(4) . . . . ?
C9 C11 C22 C21 173.8(3) . . . . ?
C12 C11 C22 C23 176.9(3) . . . . ?
C9 C11 C22 C23 -6.4(4) . . . . ?
C21 C22 C23 C37 6.1(5) . . . . ?
C11 C22 C23 C37 -173.8(3) . . . . ?
C21 C22 C23 C24 -173.2(3) . . . . ?
C11 C22 C23 C24 6.9(4) . . . . ?
C37 C23 C24 C25 -0.2(5) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C37 C23 C24 C8 -179.5(3) . . . . ?
C22 C23 C24 C8 -0.1(4) . . . . ?
C7 C8 C24 C25 -6.7(5) . . . . ?
C9 C8 C24 C25 173.6(3) . . . . ?
C7 C8 C24 C23 172.6(3) . . . . ?
C9 C8 C24 C23 -7.1(4) . . . . ?
C23 C24 C25 C32 16.4(5) . . . . ?
C8 C24 C25 C32 -164.4(3) . . . . ?
C23 C24 C25 C26 -158.1(3) . . . . ?
C8 C24 C25 C26 21.1(4) . . . . ?
C24 C25 C26 C27 -14.2(5) . . . . ?
C32 C25 C26 C27 171.8(3) . . . . ?
C24 C25 C26 C31 156.5(3) . . . . ?
C32 C25 C26 C31 -17.5(5) . . . . ?
C31 C26 C27 C28 -6.1(5) . . . . ?
C25 C26 C27 C28 165.0(3) . . . . ?
C31 C26 C27 C7 -177.9(3) . . . . ?
C25 C26 C27 C7 -6.9(5) . . . . ?
C8 C7 C27 C28 -150.0(3) . . . . ?
C4 C7 C27 C28 27.6(5) . . . . ?
C8 C7 C27 C26 21.3(5) . . . . ?
C4 C7 C27 C26 -161.1(3) . . . . ?
C26 C27 C28 C29 5.3(6) . . . . ?
C7 C27 C28 C29 176.9(4) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 C31 -3.3(6) . . . . ?
C28 C29 C30 C56 -179.7(4) . . . . ?
C29 C30 C31 C26 2.4(6) . . . . ?
C56 C30 C31 C26 178.8(4) . . . . ?
C27 C26 C31 C30 2.4(6) . . . . ?
C25 C26 C31 C30 -168.3(4) . . . . ?
C24 C25 C32 O2 162.7(13) . . . . ?
C26 C25 C32 O2 -23.2(14) . . . . ?
C24 C25 C32 C33 -16.1(5) . . . . ?
C26 C25 C32 C33 158.0(3) . . . . ?
C24 C25 C32 C34' 158(2) . . . . ?
C26 C25 C32 C34' -28(2) . . . . ?
C25 C32 C33 O2' -177.4(10) . . . . ?
C34' C32 C33 O2' 8(2) . . . . ?
O2 C32 C33 C37 -179.4(14) . . . . ?
C25 C32 C33 C37 -0.6(5) . . . . ?
C34' C32 C33 C37 -175.1(19) . . . . ?
O2 C32 C33 C34 -7.6(19) . . . . ?
C25 C32 C33 C34 171.1(12) . . . . ?
C32 C33 C34 C35 8(2) . . . . ?
C37 C33 C34 C35 179.6(12) . . . . ?
C33 C34 C35 C36 -6(3) . . . . ?
C34 C35 C36 O1 179(2) . . . . ?
C34 C35 C36 O2 3(4) . . . . ?
C33 C32 O2 C36 5(3) . . . . ?
C25 C32 O2 C36 -174(2) . . . . ?
O1 C36 O2 C32 -178(2) . . . . ?
C35 C36 O2 C32 -2(4) . . . . ?
C33 C32 C34' C35' -9(4) . . . . ?
C25 C32 C34' C35' 177(3) . . . . ?
C32 C34' C35' C36' 4(5) . . . . ?
C34' C35' C36' O1' 180(3) . . . . ?
C34' C35' C36' O2' 1(4) . . . . ?
O1' C36' O2' C33 180(2) . . . . ?
C35' C36' O2' C33 -1(3) . . . . ?
C32 C33 O2' C36' -4(2) . . . . ?
C37 C33 O2' C36' 179.7(16) . . . . ?
C24 C23 C37 C33 -16.4(5) . . . . ?
C22 C23 C37 C33 164.3(3) . . . . ?
C24 C23 C37 C38 159.0(3) . . . . ?
C22 C23 C37 C38 -20.4(5) . . . . ?
O2' C33 C37 C23 -166.3(10) . . . . ?
C32 C33 C37 C23 17.0(5) . . . . ?
C34 C33 C37 C23 -154.5(12) . . . . ?
O2' C33 C37 C38 18.7(11) . . . . ?
C32 C33 C37 C38 -158.1(3) . . . . ?
C34 C33 C37 C38 30.4(13) . . . . ?
C23 C37 C38 C43 -155.9(3) . . . . ?
C33 C37 C38 C43 19.0(5) . . . . ?
C23 C37 C38 C39 13.8(5) . . . . ?
C33 C37 C38 C39 -171.2(3) . . . . ?
C43 C38 C39 C40 5.1(5) . . . . ?
C37 C38 C39 C40 -164.9(3) . . . . ?
C43 C38 C39 C21 176.8(3) . . . . ?
C37 C38 C39 C21 6.7(5) . . . . ?
C22 C21 C39 C40 150.3(4) . . . . ?
C20 C21 C39 C40 -26.3(5) . . . . ?
C22 C21 C39 C38 -20.9(5) . . . . ?
C20 C21 C39 C38 162.5(3) . . . . ?
C38 C39 C40 C41 -5.0(6) . . . . ?
C21 C39 C40 C41 -176.4(4) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C40 C41 C42 C43 3.0(7) . . . . ?
C40 C41 C42 C44 -179.7(4) . . . . ?
C41 C42 C43 C38 -2.7(6) . . . . ?
C44 C42 C43 C38 -179.9(4) . . . . ?
C39 C38 C43 C42 -1.4(6) . . . . ?
C37 C38 C43 C42 168.3(4) . . . . ?
C43 C42 C44 C45 118.9(6) . . . . ?
C41 C42 C44 C45 -58.2(8) . . . . ?
C43 C42 C44 C47 -9.8(8) . . . . ?
C41 C42 C44 C47 173.0(5) . . . . ?
C43 C42 C44 C46 -125.3(6) . . . . ?
C41 C42 C44 C46 57.5(7) . . . . ?
C16 C17 C48 C50 -113.7(4) . . . . ?
C18 C17 C48 C50 65.3(5) . . . . ?
C16 C17 C48 C51 5.5(6) . . . . ?
C18 C17 C48 C51 -175.4(4) . . . . ?
C16 C17 C48 C49 126.3(5) . . . . ?
C18 C17 C48 C49 -54.7(5) . . . . ?
C6 C1 C52 C53 -2.2(7) . . . . ?
C2 C1 C52 C53 175.9(5) . . . . ?
C6 C1 C52 C54 123.0(5) . . . . ?
C2 C1 C52 C54 -58.9(6) . . . . ?
C6 C1 C52 C55 -120.9(5) . . . . ?
C2 C1 C52 C55 57.2(6) . . . . ?
C31 C30 C56 C59' -109.2(16) . . . . ?
C29 C30 C56 C59' 67.0(16) . . . . ?
C31 C30 C56 C58 52.5(9) . . . . ?
C29 C30 C56 C58 -131.3(8) . . . . ?
C31 C30 C56 C59 177.6(7) . . . . ?
C29 C30 C56 C59 -6.1(9) . . . . ?
C31 C30 C56 C57 -67.2(8) . . . . ?
C29 C30 C56 C57 109.0(8) . . . . ?
C31 C30 C56 C57' 11.5(12) . . . . ?
C29 C30 C56 C57' -172.3(11) . . . . ?
C31 C30 C56 C58' 116.6(11) . . . . ?
C29 C30 C56 C58' -67.1(12) . . . . ?
C6T C1T C2T C3T 0(4) . . . . ?
C7T C1T C2T C3T 178(2) . . . . ?
C1T C2T C3T C4T 2(5) . . . . ?
C2T C3T C4T C5T -2(5) . . . . ?
C3T C4T C5T C6T 0(3) . . . . ?
C2T C1T C6T C5T -1(6) . . . . ?
C7T C1T C6T C5T -180(3) . . . . ?
C4T C5T C6T C1T 1(4) . . . . ?
C63 C61 C62 C63 2(3) 2_776 . . . ?
C60 C61 C62 C63 179.1(19) . . . . ?
C61 C62 C63 C61 -1(3) . . . 2_776 ?
