#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:27:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133897.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_7133897
loop_
_publ_author_name
'Bharathi, Kabali Divya'
'Mohanakrishnan, Arasambattu K.'
_publ_section_title
;
 Serendipitous synthesis of phenanthrene derivatives by exploiting
 electrocyclization during thermolysis of Diels-Alder intermediate
 dihydrodibenzothiophene-S,S-dioxides.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13590
_journal_page_last               13593
_journal_paper_doi               10.1039/d4cc04572f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C76 H56 O4'
_chemical_formula_sum            'C76 H56 O4'
_chemical_formula_weight         1033.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-02 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.638(2)
_cell_angle_beta                 102.362(2)
_cell_angle_gamma                91.987(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1839(9)
_cell_length_b                   13.8850(10)
_cell_length_c                   16.4844(12)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.42
_cell_volume                     2720.6(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            106815
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0581
_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)+(0.0959P)²+0.1102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5581
_reflns_number_total             9759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04572f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7133895--7133899.cif.'
_cod_database_code               7133897
_shelx_shelxl_version_number     2019/3
_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   0.979
_shelx_estimated_absorpt_t_max   0.996
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
C001 C 0.1656(2) 0.89812(18) 0.01361(17) 0.0370(7) Uani 1 1 d . . . . .
O2 O -0.12118(18) 0.61248(15) 0.02194(14) 0.0594(6) Uani 1 1 d . . . . .
C002 C 0.3253(2) 0.44074(19) -0.40530(17) 0.0406(7) Uani 1 1 d . . . . .
O3 O 0.09044(19) 0.52893(15) -0.57972(15) 0.0648(6) Uani 1 1 d . . . . .
C003 C 0.3139(2) 0.63670(19) -0.36363(17) 0.0392(7) Uani 1 1 d . . . . .
O1 O 0.1347(2) 0.92277(15) -0.51575(15) 0.0727(7) Uani 1 1 d . . . . .
C004 C 0.1319(2) 0.96192(19) -0.13037(17) 0.0395(7) Uani 1 1 d . . . . .
C005 C 0.3730(2) 0.39784(19) -0.25428(17) 0.0398(7) Uani 1 1 d . . . . .
C006 C 0.2560(2) 0.97551(19) 0.03604(17) 0.0399(7) Uani 1 1 d . . . . .
O4 O 0.2623(2) 0.56248(17) 0.26300(16) 0.0768(7) Uani 1 1 d . . . . .
C007 C 0.1990(2) 0.8372(2) 0.16075(18) 0.0410(7) Uani 1 1 d . . . . .
C008 C 0.2786(2) 0.50419(19) -0.46382(18) 0.0428(7) Uani 1 1 d . . . . .
H008 H 0.256938 0.482152 -0.518947 0.051 Uiso 1 1 calc R U . . .
C009 C 0.2622(2) 0.60064(19) -0.44437(17) 0.0399(7) Uani 1 1 d . . . . .
C010 C 0.4590(3) 0.5822(2) -0.15010(19) 0.0491(8) Uani 1 1 d . . . . .
H010 H 0.516874 0.549678 -0.166091 0.059 Uiso 1 1 calc R U . . .
C011 C 0.3453(2) 0.56985(19) -0.29952(17) 0.0396(7) Uani 1 1 d . . . . .
C012 C 0.0581(2) 0.6712(2) 0.09992(19) 0.0445(7) Uani 1 1 d . . . . .
C013 C 0.1909(2) 0.6644(2) -0.50152(17) 0.0412(7) Uani 1 1 d . . . . .
C014 C 0.1436(2) 0.83054(19) 0.07213(17) 0.0372(7) Uani 1 1 d . . . . .
C015 C -0.0338(2) 0.7998(2) -0.18512(18) 0.0438(7) Uani 1 1 d . . . . .
C016 C 0.3442(2) 0.3405(2) -0.43260(17) 0.0419(7) Uani 1 1 d . . . . .
C017 C 0.0653(2) 0.75256(19) 0.04455(18) 0.0391(7) Uani 1 1 d . . . . .
C018 C 0.2939(2) 0.80362(19) -0.41672(18) 0.0420(7) Uani 1 1 d . . . . .
C019 C 0.2091(2) 0.7522(2) 0.20702(19) 0.0448(7) Uani 1 1 d . . . . .
C020 C 0.2020(2) 0.7658(2) -0.48455(18) 0.0428(7) Uani 1 1 d . . . . .
C021 C 0.2970(3) 0.3791(2) -0.20478(19) 0.0477(8) Uani 1 1 d . . . . .
H021 H 0.233329 0.415419 -0.209875 0.057 Uiso 1 1 calc R U . . .
C022 C 0.1077(2) 0.88962(19) -0.06990(17) 0.0371(7) Uani 1 1 d . . . . .
C023 C 0.0271(2) 0.81400(19) -0.09632(18) 0.0403(7) Uani 1 1 d . . . . .
C024 C 0.0567(3) 1.0333(2) -0.15444(19) 0.0514(8) Uani 1 1 d . . . . .
H024 H -0.009209 1.034222 -0.134647 0.062 Uiso 1 1 calc R U . . .
C025 C 0.3633(2) 0.60192(19) -0.20983(17) 0.0396(7) Uani 1 1 d . . . . .
C026 C 0.1460(3) 0.6637(2) 0.17015(19) 0.0474(8) Uani 1 1 d . . . . .
C027 C 0.1247(3) 0.8255(2) -0.5342(2) 0.0533(8) Uani 1 1 d . . . . .
C028 C -0.0263(3) 0.5957(2) 0.0816(2) 0.0487(8) Uani 1 1 d . . . . .
C029 C 0.3677(3) 0.9508(2) 0.06144(19) 0.0512(8) Uani 1 1 d . . . . .
H029 H 0.384730 0.886025 0.065065 0.061 Uiso 1 1 calc R U . . .
C030 C 0.0082(2) 0.7480(2) -0.03940(18) 0.0429(7) Uani 1 1 d . . . . .
H030 H -0.044907 0.697888 -0.057355 0.051 Uiso 1 1 calc R U . . .
C031 C 0.4680(3) 0.3429(2) -0.24437(19) 0.0492(8) Uani 1 1 d . . . . .
H031 H 0.520680 0.354708 -0.276643 0.059 Uiso 1 1 calc R U . . .
C032 C 0.4200(3) 0.3266(2) -0.4839(2) 0.0539(8) Uani 1 1 d . . . . .
H032 H 0.457807 0.379429 -0.500449 0.065 Uiso 1 1 calc R U . . .
C033 C 0.2369(2) 0.9258(2) 0.20303(18) 0.0467(7) Uani 1 1 d . . . . .
H033 H 0.225676 0.982512 0.174186 0.056 Uiso 1 1 calc R U . . .
C034 C 0.3427(2) 0.74094(19) -0.35430(17) 0.0407(7) Uani 1 1 d . . . . .
C035 C 0.4287(3) 0.9309(2) -0.3530(2) 0.0549(8) Uani 1 1 d . . . . .
H035 H 0.457130 0.993985 -0.353046 0.066 Uiso 1 1 calc R U . . .
C036 C 0.3492(2) 0.47140(19) -0.31982(17) 0.0398(7) Uani 1 1 d . . . . .
C037 C 0.2478(3) 1.0292(3) -0.2168(2) 0.0607(9) Uani 1 1 d . . . . .
H037 H 0.312003 1.027239 -0.238720 0.073 Uiso 1 1 calc R U . . .
C038 C 0.4764(3) 0.8706(2) -0.2916(2) 0.0539(8) Uani 1 1 d . . . . .
H038 H 0.537012 0.892442 -0.249889 0.065 Uiso 1 1 calc R U . . .
C039 C 0.3846(3) 0.6581(2) -0.0431(2) 0.0590(9) Uani 1 1 d . . . . .
H039 H 0.391750 0.677054 0.012386 0.071 Uiso 1 1 calc R U . . .
C040 C 0.0238(3) 0.7945(2) -0.24959(19) 0.0524(8) Uani 1 1 d . . . . .
H040 H 0.101804 0.802393 -0.237616 0.063 Uiso 1 1 calc R U . . .
C041 C 0.0782(3) 1.1028(2) -0.2072(2) 0.0641(10) Uani 1 1 d . . . . .
H041 H 0.027760 1.151363 -0.221920 0.077 Uiso 1 1 calc R U . . .
C042 C -0.0330(4) 0.7778(2) -0.3307(2) 0.0648(10) Uani 1 1 d . . . . .
H042 H 0.006682 0.773637 -0.372834 0.078 Uiso 1 1 calc R U . . .
C043 C 0.3065(3) 0.8470(3) 0.3286(2) 0.0633(9) Uani 1 1 d . . . . .
H043 H 0.346214 0.849440 0.383541 0.076 Uiso 1 1 calc R U . . .
C044 C 0.3143(3) 0.3067(2) -0.14760(19) 0.0552(8) Uani 1 1 d . . . . .
H044 H 0.262290 0.294544 -0.114935 0.066 Uiso 1 1 calc R U . . .
C045 C 0.4392(3) 0.2340(3) -0.5105(2) 0.0634(10) Uani 1 1 d . . . . .
H045 H 0.490247 0.225233 -0.544461 0.076 Uiso 1 1 calc R U . . .
C046 C 0.2785(3) 0.6496(2) -0.18325(19) 0.0471(8) Uani 1 1 d . . . . .
H046 H 0.213305 0.662814 -0.221515 0.057 Uiso 1 1 calc R U . . .
C047 C 0.2273(3) 0.9602(2) -0.1628(2) 0.0502(8) Uani 1 1 d . . . . .
H047 H 0.278232 0.911992 -0.148119 0.060 Uiso 1 1 calc R U . . .
C048 C 0.2895(3) 0.6780(2) -0.1006(2) 0.0547(8) Uani 1 1 d . . . . .
H048 H 0.232240 0.710630 -0.083972 0.066 Uiso 1 1 calc R U . . .
C049 C 0.2647(3) 0.7597(3) 0.2905(2) 0.0569(9) Uani 1 1 d . . . . .
H049 H 0.273749 0.704244 0.321146 0.068 Uiso 1 1 calc R U . . .
C050 C 0.4334(3) 0.7778(2) -0.29288(19) 0.0491(8) Uani 1 1 d . . . . .
H050 H 0.465839 0.737632 -0.251010 0.059 Uiso 1 1 calc R U . . .
C051 C 0.2331(3) 1.0725(2) 0.03061(19) 0.0539(8) Uani 1 1 d . . . . .
H051 H 0.159151 1.090831 0.014263 0.065 Uiso 1 1 calc R U . . .
C052 C 0.1636(3) 0.5720(2) 0.2065(2) 0.0562(9) Uani 1 1 d . . . . .
C053 C 0.0301(3) 0.6872(3) -0.6133(2) 0.0638(9) Uani 1 1 d . . . . .
H053 H -0.026509 0.661780 -0.656481 0.077 Uiso 1 1 calc R U . . .
C054 C 0.3396(3) 0.8981(2) -0.4139(2) 0.0504(8) Uani 1 1 d . . . . .
H054 H 0.308250 0.939837 -0.454848 0.060 Uiso 1 1 calc R U . . .
C055 C 0.2887(3) 0.2602(2) -0.41071(19) 0.0525(8) Uani 1 1 d . . . . .
H055 H 0.236753 0.268198 -0.377375 0.063 Uiso 1 1 calc R U . . .
C056 C 0.2894(3) 0.9310(2) 0.2851(2) 0.0555(8) Uani 1 1 d . . . . .
H056 H 0.313601 0.990420 0.311517 0.067 Uiso 1 1 calc R U . . .
C057 C 0.4086(3) 0.2532(2) -0.1393(2) 0.0578(9) Uani 1 1 d . . . . .
H057 H 0.420358 0.204572 -0.101125 0.069 Uiso 1 1 calc R U . . .
C058 C 0.0404(3) 0.7861(3) -0.5967(2) 0.0654(10) Uani 1 1 d . . . . .
H058 H -0.010261 0.826197 -0.628330 0.079 Uiso 1 1 calc R U . . .
C059 C 0.3205(4) 1.1428(2) 0.0496(2) 0.0706(11) Uani 1 1 d . . . . .
H059 H 0.304963 1.207819 0.045120 0.085 Uiso 1 1 calc R U . . .
C060 C 0.1024(3) 0.6267(2) -0.56668(19) 0.0489(8) Uani 1 1 d . . . . .
C061 C 0.1736(3) 1.1007(3) -0.2383(2) 0.0645(10) Uani 1 1 d . . . . .
H061 H 0.188061 1.147943 -0.273934 0.077 Uiso 1 1 calc R U . . .
C062 C 0.3084(3) 0.1684(2) -0.4371(2) 0.0624(10) Uani 1 1 d . . . . .
H062 H 0.270792 0.115257 -0.421022 0.075 Uiso 1 1 calc R U . . .
C063 C -0.0152(3) 0.4887(3) -0.6224(2) 0.0707(10) Uani 1 1 d . . . . .
H06A H -0.011482 0.419900 -0.627058 0.106 Uiso 1 1 calc R U . . .
H06B H -0.071608 0.504736 -0.592122 0.106 Uiso 1 1 calc R U . . .
H06C H -0.034156 0.514273 -0.676887 0.106 Uiso 1 1 calc R U . . .
C064 C 0.4691(3) 0.6101(2) -0.0679(2) 0.0574(9) Uani 1 1 d . . . . .
H064 H 0.533444 0.596272 -0.029000 0.069 Uiso 1 1 calc R U . . .
C065 C -0.2069(3) 0.7741(3) -0.2877(3) 0.0691(10) Uani 1 1 d . . . . .
H065 H -0.285077 0.768527 -0.300452 0.083 Uiso 1 1 calc R U . . .
C066 C -0.1502(3) 0.7892(2) -0.2062(2) 0.0593(9) Uani 1 1 d . . . . .
H066 H -0.190851 0.792263 -0.164530 0.071 Uiso 1 1 calc R U . . .
C067 C 0.4852(3) 0.2713(2) -0.1873(2) 0.0589(9) Uani 1 1 d . . . . .
H067 H 0.549075 0.235217 -0.181427 0.071 Uiso 1 1 calc R U . . .
C068 C 0.3839(3) 0.1557(2) -0.4873(2) 0.0653(10) Uani 1 1 d . . . . .
H068 H 0.397227 0.094055 -0.505447 0.078 Uiso 1 1 calc R U . . .
C069 C -0.0121(3) 0.5116(2) 0.1233(2) 0.0609(9) Uani 1 1 d . . . . .
H069 H -0.068170 0.462858 0.111668 0.073 Uiso 1 1 calc R U . . .
C070 C 0.0768(4) 0.9860(3) -0.5777(3) 0.0878(13) Uani 1 1 d . . . . .
H07A H 0.090499 1.051771 -0.557308 0.132 Uiso 1 1 calc R U . . .
H07B H 0.103992 0.977899 -0.627874 0.132 Uiso 1 1 calc R U . . .
H07C H -0.002519 0.970394 -0.588950 0.132 Uiso 1 1 calc R U . . .
C071 C 0.0856(3) 0.4982(2) 0.1831(2) 0.0631(10) Uani 1 1 d . . . . .
H071 H 0.097574 0.438576 0.207080 0.076 Uiso 1 1 calc R U . . .
C072 C 0.4531(3) 1.0200(3) 0.0812(2) 0.0682(10) Uani 1 1 d . . . . .
H072 H 0.526953 1.002078 0.098931 0.082 Uiso 1 1 calc R U . . .
C073 C 0.4298(4) 1.1154(3) 0.0749(2) 0.0764(12) Uani 1 1 d . . . . .
H073 H 0.488044 1.162065 0.087744 0.092 Uiso 1 1 calc R U . . .
C074 C -0.2050(3) 0.5363(3) -0.0012(2) 0.0700(10) Uani 1 1 d . . . . .
H07D H -0.265871 0.557840 -0.042974 0.105 Uiso 1 1 calc R U . . .
H07E H -0.172688 0.481730 -0.022895 0.105 Uiso 1 1 calc R U . . .
H07F H -0.232859 0.518012 0.046642 0.105 Uiso 1 1 calc R U . . .
C075 C -0.1488(4) 0.7673(3) -0.3495(2) 0.0740(11) Uani 1 1 d . . . . .
H075 H -0.187110 0.755668 -0.404249 0.089 Uiso 1 1 calc R U . . .
C076 C 0.2904(4) 0.4701(3) 0.2929(3) 0.0905(13) Uani 1 1 d . . . . .
H07G H 0.361506 0.474794 0.331869 0.136 Uiso 1 1 calc R U . . .
H07H H 0.233436 0.445679 0.320008 0.136 Uiso 1 1 calc R U . . .
H07I H 0.295465 0.427245 0.247285 0.136 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
C022 C001 C014 120.6(3) . . ?
C022 C001 C006 117.2(2) . . ?
C014 C001 C006 122.1(2) . . ?
C028 O2 C074 118.4(3) . . ?
C008 C002 C036 118.8(2) . . ?
C008 C002 C016 119.0(3) . . ?
C036 C002 C016 122.1(2) . . ?
C060 O3 C063 118.5(2) . . ?
C009 C003 C011 118.6(2) . . ?
C009 C003 C034 116.7(2) . . ?
C011 C003 C034 124.4(3) . . ?
C027 O1 C070 117.7(3) . . ?
C047 C004 C024 118.5(3) . . ?
C047 C004 C022 122.3(2) . . ?
C024 C004 C022 119.2(2) . . ?
C021 C005 C031 118.1(3) . . ?
C021 C005 C036 120.3(2) . . ?
C031 C005 C036 121.5(3) . . ?
C051 C006 C029 118.2(3) . . ?
C051 C006 C001 122.0(3) . . ?
C029 C006 C001 119.7(2) . . ?
C052 O4 C076 119.0(3) . . ?
C033 C007 C019 118.3(3) . . ?
C033 C007 C014 122.5(2) . . ?
C019 C007 C014 119.1(3) . . ?
C002 C008 C009 123.0(3) . . ?
C002 C008 H008 118.5 . . ?
C009 C008 H008 118.5 . . ?
C008 C009 C003 117.2(2) . . ?
C008 C009 C013 123.9(3) . . ?
C003 C009 C013 118.9(2) . . ?
C064 C010 C025 121.1(3) . . ?
C064 C010 H010 119.5 . . ?
C025 C010 H010 119.5 . . ?
C036 C011 C003 120.1(3) . . ?
C036 C011 C025 119.0(2) . . ?
C003 C011 C025 120.6(2) . . ?
C026 C012 C028 118.3(3) . . ?
C026 C012 C017 117.8(3) . . ?
C028 C012 C017 123.6(3) . . ?
C060 C013 C020 119.1(2) . . ?
C060 C013 C009 121.6(3) . . ?
C020 C013 C009 118.8(3) . . ?
C017 C014 C001 119.1(3) . . ?
C017 C014 C007 117.7(2) . . ?
C001 C014 C007 123.1(3) . . ?
C066 C015 C040 117.4(3) . . ?
C066 C015 C023 121.0(3) . . ?
C040 C015 C023 121.6(3) . . ?
C055 C016 C032 118.0(3) . . ?
C055 C016 C002 123.1(3) . . ?
C032 C016 C002 118.8(3) . . ?
C030 C017 C014 118.1(3) . . ?
C030 C017 C012 121.4(3) . . ?
C014 C017 C012 119.7(3) . . ?
C054 C018 C034 118.2(3) . . ?
C054 C018 C020 122.7(3) . . ?
C034 C018 C020 118.9(3) . . ?
C049 C019 C007 118.2(3) . . ?
C049 C019 C026 122.0(3) . . ?
C007 C019 C026 119.1(3) . . ?
C027 C020 C013 118.4(3) . . ?
C027 C020 C018 123.2(3) . . ?
C013 C020 C018 118.4(2) . . ?
C005 C021 C044 120.9(3) . . ?
C005 C021 H021 119.5 . . ?
C044 C021 H021 119.5 . . ?
C001 C022 C023 120.0(3) . . ?
C001 C022 C004 119.7(2) . . ?
C023 C022 C004 120.3(2) . . ?
C030 C023 C022 118.8(3) . . ?
C030 C023 C015 119.1(3) . . ?
C022 C023 C015 122.1(3) . . ?
C041 C024 C004 120.8(3) . . ?
C041 C024 H024 119.6 . . ?
C004 C024 H024 119.6 . . ?
C046 C025 C010 117.6(3) . . ?
C046 C025 C011 118.8(3) . . ?
C010 C025 C011 123.5(2) . . ?
C012 C026 C052 118.5(3) . . ?
C012 C026 C019 118.4(3) . . ?
C052 C026 C019 122.8(3) . . ?
C058 C027 O1 121.6(3) . . ?
C058 C027 C020 120.7(3) . . ?
O1 C027 C020 117.7(3) . . ?
C069 C028 O2 122.9(3) . . ?
C069 C028 C012 120.1(3) . . ?
O2 C028 C012 116.9(3) . . ?
C072 C029 C006 121.2(3) . . ?
C072 C029 H029 119.4 . . ?
C006 C029 H029 119.4 . . ?
C023 C030 C017 123.3(3) . . ?
C023 C030 H030 118.4 . . ?
C017 C030 H030 118.4 . . ?
C067 C031 C005 120.8(3) . . ?
C067 C031 H031 119.6 . . ?
C005 C031 H031 119.6 . . ?
C016 C032 C045 120.1(3) . . ?
C016 C032 H032 120.0 . . ?
C045 C032 H032 120.0 . . ?
C056 C033 C007 122.0(3) . . ?
C056 C033 H033 119.0 . . ?
C007 C033 H033 119.0 . . ?
C050 C034 C018 117.5(3) . . ?
C050 C034 C003 121.1(2) . . ?
C018 C034 C003 120.2(3) . . ?
C054 C035 C038 119.9(3) . . ?
C054 C035 H035 120.0 . . ?
C038 C035 H035 120.0 . . ?
C011 C036 C002 118.7(2) . . ?
C011 C036 C005 121.8(2) . . ?
C002 C036 C005 119.5(2) . . ?
C061 C037 C047 120.0(3) . . ?
C061 C037 H037 120.0 . . ?
C047 C037 H037 120.0 . . ?
C050 C038 C035 119.1(3) . . ?
C050 C038 H038 120.5 . . ?
C035 C038 H038 120.5 . . ?
C048 C039 C064 119.7(3) . . ?
C048 C039 H039 120.1 . . ?
C064 C039 H039 120.1 . . ?
C042 C040 C015 121.0(3) . . ?
C042 C040 H040 119.5 . . ?
C015 C040 H040 119.5 . . ?
C061 C041 C024 120.1(3) . . ?
C061 C041 H041 120.0 . . ?
C024 C041 H041 120.0 . . ?
C075 C042 C040 120.2(4) . . ?
C075 C042 H042 119.9 . . ?
C040 C042 H042 119.9 . . ?
C049 C043 C056 120.0(3) . . ?
C049 C043 H043 120.0 . . ?
C056 C043 H043 120.0 . . ?
C057 C044 C021 119.9(3) . . ?
C057 C044 H044 120.1 . . ?
C021 C044 H044 120.1 . . ?
C068 C045 C032 120.7(3) . . ?
C068 C045 H045 119.6 . . ?
C032 C045 H045 119.6 . . ?
C048 C046 C025 121.0(3) . . ?
C048 C046 H046 119.5 . . ?
C025 C046 H046 119.5 . . ?
C004 C047 C037 120.6(3) . . ?
C004 C047 H047 119.7 . . ?
C037 C047 H047 119.7 . . ?
C039 C048 C046 120.3(3) . . ?
C039 C048 H048 119.9 . . ?
C046 C048 H048 119.9 . . ?
C043 C049 C019 121.8(3) . . ?
C043 C049 H049 119.1 . . ?
C019 C049 H049 119.1 . . ?
C038 C050 C034 123.0(3) . . ?
C038 C050 H050 118.5 . . ?
C034 C050 H050 118.5 . . ?
C006 C051 C059 120.4(3) . . ?
C006 C051 H051 119.8 . . ?
C059 C051 H051 119.8 . . ?
C071 C052 O4 123.0(3) . . ?
C071 C052 C026 120.2(3) . . ?
O4 C052 C026 116.8(3) . . ?
C060 C053 C058 120.6(3) . . ?
C060 C053 H053 119.7 . . ?
C058 C053 H053 119.7 . . ?
C035 C054 C018 122.3(3) . . ?
C035 C054 H054 118.9 . . ?
C018 C054 H054 118.9 . . ?
C016 C055 C062 121.5(3) . . ?
C016 C055 H055 119.2 . . ?
C062 C055 H055 119.2 . . ?
C033 C056 C043 119.4(3) . . ?
C033 C056 H056 120.3 . . ?
C043 C056 H056 120.3 . . ?
C067 C057 C044 120.0(3) . . ?
C067 C057 H057 120.0 . . ?
C044 C057 H057 120.0 . . ?
C027 C058 C053 120.8(3) . . ?
C027 C058 H058 119.6 . . ?
C053 C058 H058 119.6 . . ?
C073 C059 C051 119.6(3) . . ?
C073 C059 H059 120.2 . . ?
C051 C059 H059 120.2 . . ?
C053 C060 O3 121.3(3) . . ?
C053 C060 C013 120.5(3) . . ?
O3 C060 C013 118.2(2) . . ?
C041 C061 C037 120.0(3) . . ?
C041 C061 H061 120.0 . . ?
C037 C061 H061 120.0 . . ?
C068 C062 C055 119.8(3) . . ?
C068 C062 H062 120.1 . . ?
C055 C062 H062 120.1 . . ?
O3 C063 H06A 109.5 . . ?
O3 C063 H06B 109.5 . . ?
H06A C063 H06B 109.5 . . ?
O3 C063 H06C 109.5 . . ?
H06A C063 H06C 109.5 . . ?
H06B C063 H06C 109.5 . . ?
C039 C064 C010 120.3(3) . . ?
C039 C064 H064 119.8 . . ?
C010 C064 H064 119.8 . . ?
C075 C065 C066 120.2(4) . . ?
C075 C065 H065 119.9 . . ?
C066 C065 H065 119.9 . . ?
C065 C066 C015 121.4(3) . . ?
C065 C066 H066 119.3 . . ?
C015 C066 H066 119.3 . . ?
C057 C067 C031 120.3(3) . . ?
C057 C067 H067 119.8 . . ?
C031 C067 H067 119.8 . . ?
C045 C068 C062 119.8(3) . . ?
C045 C068 H068 120.1 . . ?
C062 C068 H068 120.1 . . ?
C028 C069 C071 120.7(3) . . ?
C028 C069 H069 119.7 . . ?
C071 C069 H069 119.7 . . ?
O1 C070 H07A 109.5 . . ?
O1 C070 H07B 109.5 . . ?
H07A C070 H07B 109.5 . . ?
O1 C070 H07C 109.5 . . ?
H07A C070 H07C 109.5 . . ?
H07B C070 H07C 109.5 . . ?
C052 C071 C069 120.3(3) . . ?
C052 C071 H071 119.8 . . ?
C069 C071 H071 119.8 . . ?
C029 C072 C073 120.1(4) . . ?
C029 C072 H072 119.9 . . ?
C073 C072 H072 119.9 . . ?
C072 C073 C059 120.4(4) . . ?
C072 C073 H073 119.8 . . ?
C059 C073 H073 119.8 . . ?
O2 C074 H07D 109.5 . . ?
O2 C074 H07E 109.5 . . ?
H07D C074 H07E 109.5 . . ?
O2 C074 H07F 109.5 . . ?
H07D C074 H07F 109.5 . . ?
H07E C074 H07F 109.5 . . ?
C065 C075 C042 119.8(4) . . ?
C065 C075 H075 120.1 . . ?
C042 C075 H075 120.1 . . ?
O4 C076 H07G 109.5 . . ?
O4 C076 H07H 109.5 . . ?
H07G C076 H07H 109.5 . . ?
O4 C076 H07I 109.5 . . ?
H07G C076 H07I 109.5 . . ?
H07H C076 H07I 109.5 . . ?
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
C001 C022 1.406(4) . ?
C001 C014 1.424(4) . ?
C001 C006 1.492(4) . ?
O2 C028 1.379(4) . ?
O2 C074 1.430(4) . ?
C002 C008 1.371(4) . ?
C002 C036 1.426(4) . ?
C002 C016 1.492(4) . ?
O3 C060 1.367(4) . ?
O3 C063 1.415(4) . ?
C003 C009 1.414(4) . ?
C003 C011 1.426(4) . ?
C003 C034 1.473(4) . ?
O1 C027 1.372(4) . ?
O1 C070 1.449(4) . ?
C004 C047 1.381(4) . ?
C004 C024 1.381(4) . ?
C004 C022 1.500(4) . ?
C005 C021 1.382(4) . ?
C005 C031 1.391(4) . ?
C005 C036 1.498(4) . ?
C006 C051 1.386(4) . ?
C006 C029 1.394(4) . ?
O4 C052 1.367(4) . ?
O4 C076 1.414(4) . ?
C007 C033 1.410(4) . ?
C007 C019 1.417(4) . ?
C007 C014 1.471(4) . ?
C008 C009 1.399(4) . ?
C008 H008 0.9300 . ?
C009 C013 1.475(4) . ?
C010 C064 1.377(4) . ?
C010 C025 1.397(4) . ?
C010 H010 0.9300 . ?
C011 C036 1.403(4) . ?
C011 C025 1.500(4) . ?
C012 C026 1.408(4) . ?
C012 C028 1.422(4) . ?
C012 C017 1.485(4) . ?
C013 C060 1.422(4) . ?
C013 C020 1.424(4) . ?
C014 C017 1.416(4) . ?
C015 C066 1.388(4) . ?
C015 C040 1.395(4) . ?
C015 C023 1.497(4) . ?
C016 C055 1.380(4) . ?
C016 C032 1.394(4) . ?
C017 C030 1.408(4) . ?
C018 C054 1.404(4) . ?
C018 C034 1.413(4) . ?
C018 C020 1.472(4) . ?
C019 C049 1.396(4) . ?
C019 C026 1.471(4) . ?
C020 C027 1.416(4) . ?
C021 C044 1.387(4) . ?
C021 H021 0.9300 . ?
C022 C023 1.405(4) . ?
C023 C030 1.379(4) . ?
C024 C041 1.374(4) . ?
C024 H024 0.9300 . ?
C025 C046 1.387(4) . ?
C026 C052 1.425(4) . ?
C027 C058 1.376(5) . ?
C028 C069 1.370(4) . ?
C029 C072 1.371(5) . ?
C029 H029 0.9300 . ?
C030 H030 0.9300 . ?
C031 C067 1.379(4) . ?
C031 H031 0.9300 . ?
C032 C045 1.391(4) . ?
C032 H032 0.9300 . ?
C033 C056 1.366(4) . ?
C033 H033 0.9300 . ?
C034 C050 1.400(4) . ?
C035 C054 1.366(4) . ?
C035 C038 1.376(4) . ?
C035 H035 0.9300 . ?
C037 C061 1.368(5) . ?
C037 C047 1.379(4) . ?
C037 H037 0.9300 . ?
C038 C050 1.372(4) . ?
C038 H038 0.9300 . ?
C039 C048 1.372(5) . ?
C039 C064 1.372(5) . ?
C039 H039 0.9300 . ?
C040 C042 1.376(4) . ?
C040 H040 0.9300 . ?
C041 C061 1.367(5) . ?
C041 H041 0.9300 . ?
C042 C075 1.380(5) . ?
C042 H042 0.9300 . ?
C043 C049 1.378(5) . ?
C043 C056 1.386(5) . ?
C043 H043 0.9300 . ?
C044 C057 1.375(4) . ?
C044 H044 0.9300 . ?
C045 C068 1.365(5) . ?
C045 H045 0.9300 . ?
C046 C048 1.384(4) . ?
C046 H046 0.9300 . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H049 0.9300 . ?
C050 H050 0.9300 . ?
C051 C059 1.398(5) . ?
C051 H051 0.9300 . ?
C052 C071 1.362(5) . ?
C053 C060 1.367(4) . ?
C053 C058 1.389(5) . ?
C053 H053 0.9300 . ?
C054 H054 0.9300 . ?
C055 C062 1.382(4) . ?
C055 H055 0.9300 . ?
C056 H056 0.9300 . ?
C057 C067 1.367(5) . ?
C057 H057 0.9300 . ?
C058 H058 0.9300 . ?
C059 C073 1.378(5) . ?
C059 H059 0.9300 . ?
C061 H061 0.9300 . ?
C062 C068 1.374(5) . ?
C062 H062 0.9300 . ?
C063 H06A 0.9600 . ?
C063 H06B 0.9600 . ?
C063 H06C 0.9600 . ?
C064 H064 0.9300 . ?
C065 C075 1.363(5) . ?
C065 C066 1.378(5) . ?
C065 H065 0.9300 . ?
C066 H066 0.9300 . ?
C067 H067 0.9300 . ?
C068 H068 0.9300 . ?
C069 C071 1.395(5) . ?
C069 H069 0.9300 . ?
C070 H07A 0.9600 . ?
C070 H07B 0.9600 . ?
C070 H07C 0.9600 . ?
C071 H071 0.9300 . ?
C072 C073 1.366(5) . ?
C072 H072 0.9300 . ?
C073 H073 0.9300 . ?
C074 H07D 0.9600 . ?
C074 H07E 0.9600 . ?
C074 H07F 0.9600 . ?
C075 H075 0.9300 . ?
C076 H07G 0.9600 . ?
C076 H07H 0.9600 . ?
C076 H07I 0.9600 . ?
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
C022 C001 C006 C051 64.9(3) . . . . ?
C014 C001 C006 C051 -119.7(3) . . . . ?
C022 C001 C006 C029 -113.5(3) . . . . ?
C014 C001 C006 C029 61.9(4) . . . . ?
C036 C002 C008 C009 5.7(4) . . . . ?
C016 C002 C008 C009 -177.2(3) . . . . ?
C002 C008 C009 C003 11.2(4) . . . . ?
C002 C008 C009 C013 -166.1(3) . . . . ?
C011 C003 C009 C008 -21.0(4) . . . . ?
C034 C003 C009 C008 152.4(3) . . . . ?
C011 C003 C009 C013 156.4(3) . . . . ?
C034 C003 C009 C013 -30.2(4) . . . . ?
C009 C003 C011 C036 14.6(4) . . . . ?
C034 C003 C011 C036 -158.3(3) . . . . ?
C009 C003 C011 C025 -159.2(3) . . . . ?
C034 C003 C011 C025 27.9(4) . . . . ?
C008 C009 C013 C060 23.6(4) . . . . ?
C003 C009 C013 C060 -153.7(3) . . . . ?
C008 C009 C013 C020 -164.3(3) . . . . ?
C003 C009 C013 C020 18.4(4) . . . . ?
C022 C001 C014 C017 2.2(4) . . . . ?
C006 C001 C014 C017 -173.0(2) . . . . ?
C022 C001 C014 C007 -178.2(2) . . . . ?
C006 C001 C014 C007 6.6(4) . . . . ?
C033 C007 C014 C017 -151.4(3) . . . . ?
C019 C007 C014 C017 24.8(4) . . . . ?
C033 C007 C014 C001 29.0(4) . . . . ?
C019 C007 C014 C001 -154.9(3) . . . . ?
C008 C002 C016 C055 -114.8(3) . . . . ?
C036 C002 C016 C055 62.2(4) . . . . ?
C008 C002 C016 C032 64.0(4) . . . . ?
C036 C002 C016 C032 -119.0(3) . . . . ?
C001 C014 C017 C030 -3.1(4) . . . . ?
C007 C014 C017 C030 177.3(2) . . . . ?
C001 C014 C017 C012 167.7(2) . . . . ?
C007 C014 C017 C012 -12.0(3) . . . . ?
C026 C012 C017 C030 156.3(3) . . . . ?
C028 C012 C017 C030 -17.2(4) . . . . ?
C026 C012 C017 C014 -14.1(4) . . . . ?
C028 C012 C017 C014 172.4(3) . . . . ?
C033 C007 C019 C049 -5.4(4) . . . . ?
C014 C007 C019 C049 178.3(3) . . . . ?
C033 C007 C019 C026 164.9(3) . . . . ?
C014 C007 C019 C026 -11.4(4) . . . . ?
C060 C013 C020 C027 -0.6(4) . . . . ?
C009 C013 C020 C027 -172.9(3) . . . . ?
C060 C013 C020 C018 179.8(3) . . . . ?
C009 C013 C020 C018 7.5(4) . . . . ?
C054 C018 C020 C027 -24.4(4) . . . . ?
C034 C018 C020 C027 159.4(3) . . . . ?
C054 C018 C020 C013 155.2(3) . . . . ?
C034 C018 C020 C013 -21.0(4) . . . . ?
C031 C005 C021 C044 -0.8(4) . . . . ?
C036 C005 C021 C044 175.7(3) . . . . ?
C014 C001 C022 C023 0.1(4) . . . . ?
C006 C001 C022 C023 175.5(2) . . . . ?
C014 C001 C022 C004 179.7(2) . . . . ?
C006 C001 C022 C004 -4.9(3) . . . . ?
C047 C004 C022 C001 76.5(3) . . . . ?
C024 C004 C022 C001 -103.1(3) . . . . ?
C047 C004 C022 C023 -103.9(3) . . . . ?
C024 C004 C022 C023 76.5(3) . . . . ?
C001 C022 C023 C030 -1.4(4) . . . . ?
C004 C022 C023 C030 179.1(2) . . . . ?
C001 C022 C023 C015 -177.8(2) . . . . ?
C004 C022 C023 C015 2.6(4) . . . . ?
C066 C015 C023 C030 54.6(4) . . . . ?
C040 C015 C023 C030 -124.0(3) . . . . ?
C066 C015 C023 C022 -129.0(3) . . . . ?
C040 C015 C023 C022 52.4(4) . . . . ?
C047 C004 C024 C041 -2.1(5) . . . . ?
C022 C004 C024 C041 177.5(3) . . . . ?
C064 C010 C025 C046 -0.6(4) . . . . ?
C064 C010 C025 C011 -177.4(3) . . . . ?
C036 C011 C025 C046 -120.3(3) . . . . ?
C003 C011 C025 C046 53.6(4) . . . . ?
C036 C011 C025 C010 56.4(4) . . . . ?
C003 C011 C025 C010 -129.7(3) . . . . ?
C028 C012 C026 C052 16.2(4) . . . . ?
C017 C012 C026 C052 -157.6(3) . . . . ?
C028 C012 C026 C019 -158.5(3) . . . . ?
C017 C012 C026 C019 27.6(4) . . . . ?
C049 C019 C026 C012 154.9(3) . . . . ?
C007 C019 C026 C012 -15.1(4) . . . . ?
C049 C019 C026 C052 -19.6(4) . . . . ?
C007 C019 C026 C052 170.4(3) . . . . ?
C070 O1 C027 C058 -17.8(5) . . . . ?
C070 O1 C027 C020 164.3(3) . . . . ?
C013 C020 C027 C058 0.5(5) . . . . ?
C018 C020 C027 C058 -180.0(3) . . . . ?
C013 C020 C027 O1 178.4(3) . . . . ?
C018 C020 C027 O1 -2.0(4) . . . . ?
C074 O2 C028 C069 -4.3(4) . . . . ?
C074 O2 C028 C012 176.7(3) . . . . ?
C026 C012 C028 C069 -10.3(4) . . . . ?
C017 C012 C028 C069 163.2(3) . . . . ?
C026 C012 C028 O2 168.8(3) . . . . ?
C017 C012 C028 O2 -17.7(4) . . . . ?
C051 C006 C029 C072 0.4(4) . . . . ?
C001 C006 C029 C072 178.9(3) . . . . ?
C022 C023 C030 C017 0.4(4) . . . . ?
C015 C023 C030 C017 176.9(2) . . . . ?
C014 C017 C030 C023 1.9(4) . . . . ?
C012 C017 C030 C023 -168.7(3) . . . . ?
C021 C005 C031 C067 0.6(5) . . . . ?
C036 C005 C031 C067 -175.9(3) . . . . ?
C055 C016 C032 C045 -1.0(5) . . . . ?
C002 C016 C032 C045 -179.9(3) . . . . ?
C019 C007 C033 C056 4.6(4) . . . . ?
C014 C007 C033 C056 -179.2(3) . . . . ?
C054 C018 C034 C050 0.7(4) . . . . ?
C020 C018 C034 C050 177.0(2) . . . . ?
C054 C018 C034 C003 -167.4(3) . . . . ?
C020 C018 C034 C003 8.9(4) . . . . ?
C009 C003 C034 C050 -151.0(3) . . . . ?
C011 C003 C034 C050 21.9(4) . . . . ?
C009 C003 C034 C018 16.6(4) . . . . ?
C011 C003 C034 C018 -170.4(3) . . . . ?
C003 C011 C036 C002 2.3(4) . . . . ?
C025 C011 C036 C002 176.2(3) . . . . ?
C003 C011 C036 C005 -175.2(3) . . . . ?
C025 C011 C036 C005 -1.2(4) . . . . ?
C008 C002 C036 C011 -12.5(4) . . . . ?
C016 C002 C036 C011 170.6(3) . . . . ?
C008 C002 C036 C005 165.0(3) . . . . ?
C016 C002 C036 C005 -11.9(4) . . . . ?
C021 C005 C036 C011 66.7(4) . . . . ?
C031 C005 C036 C011 -116.9(3) . . . . ?
C021 C005 C036 C002 -110.8(3) . . . . ?
C031 C005 C036 C002 65.6(4) . . . . ?
C054 C035 C038 C050 0.1(5) . . . . ?
C066 C015 C040 C042 -1.0(4) . . . . ?
C023 C015 C040 C042 177.6(3) . . . . ?
C004 C024 C041 C061 1.5(5) . . . . ?
C015 C040 C042 C075 0.9(5) . . . . ?
C005 C021 C044 C057 0.4(5) . . . . ?
C016 C032 C045 C068 0.4(5) . . . . ?
C010 C025 C046 C048 1.0(4) . . . . ?
C011 C025 C046 C048 177.9(3) . . . . ?
C024 C004 C047 C037 1.1(5) . . . . ?
C022 C004 C047 C037 -178.5(3) . . . . ?
C061 C037 C047 C004 0.5(5) . . . . ?
C064 C039 C048 C046 0.1(5) . . . . ?
C025 C046 C048 C039 -0.8(5) . . . . ?
C056 C043 C049 C019 2.9(5) . . . . ?
C007 C019 C049 C043 1.8(5) . . . . ?
C026 C019 C049 C043 -168.3(3) . . . . ?
C035 C038 C050 C034 0.3(5) . . . . ?
C018 C034 C050 C038 -0.7(4) . . . . ?
C003 C034 C050 C038 167.3(3) . . . . ?
C029 C006 C051 C059 0.5(4) . . . . ?
C001 C006 C051 C059 -177.9(3) . . . . ?
C076 O4 C052 C071 6.2(5) . . . . ?
C076 O4 C052 C026 -172.0(3) . . . . ?
C012 C026 C052 C071 -11.4(5) . . . . ?
C019 C026 C052 C071 163.1(3) . . . . ?
C012 C026 C052 O4 166.9(3) . . . . ?
C019 C026 C052 O4 -18.6(4) . . . . ?
C038 C035 C054 C018 -0.1(5) . . . . ?
C034 C018 C054 C035 -0.3(4) . . . . ?
C020 C018 C054 C035 -176.5(3) . . . . ?
C032 C016 C055 C062 1.2(5) . . . . ?
C002 C016 C055 C062 -180.0(3) . . . . ?
C007 C033 C056 C043 0.0(5) . . . . ?
C049 C043 C056 C033 -3.8(5) . . . . ?
C021 C044 C057 C067 0.1(5) . . . . ?
O1 C027 C058 C053 -178.6(3) . . . . ?
C020 C027 C058 C053 -0.7(5) . . . . ?
C060 C053 C058 C027 1.2(6) . . . . ?
C006 C051 C059 C073 -0.9(5) . . . . ?
C058 C053 C060 O3 177.1(3) . . . . ?
C058 C053 C060 C013 -1.3(5) . . . . ?
C063 O3 C060 C053 -19.8(5) . . . . ?
C063 O3 C060 C013 158.6(3) . . . . ?
C020 C013 C060 C053 1.0(5) . . . . ?
C009 C013 C060 C053 173.1(3) . . . . ?
C020 C013 C060 O3 -177.4(3) . . . . ?
C009 C013 C060 O3 -5.3(4) . . . . ?
C024 C041 C061 C037 0.1(6) . . . . ?
C047 C037 C061 C041 -1.1(5) . . . . ?
C016 C055 C062 C068 -0.9(5) . . . . ?
C048 C039 C064 C010 0.3(5) . . . . ?
C025 C010 C064 C039 0.0(5) . . . . ?
C075 C065 C066 C015 1.3(5) . . . . ?
C040 C015 C066 C065 -0.1(5) . . . . ?
C023 C015 C066 C065 -178.7(3) . . . . ?
C044 C057 C067 C031 -0.3(5) . . . . ?
C005 C031 C067 C057 0.0(5) . . . . ?
C032 C045 C068 C062 0.0(5) . . . . ?
C055 C062 C068 C045 0.2(5) . . . . ?
O2 C028 C069 C071 180.0(3) . . . . ?
C012 C028 C069 C071 -1.1(5) . . . . ?
O4 C052 C071 C069 -178.1(3) . . . . ?
C026 C052 C071 C069 0.1(5) . . . . ?
C028 C069 C071 C052 6.3(5) . . . . ?
C006 C029 C072 C073 -1.1(5) . . . . ?
C029 C072 C073 C059 0.7(5) . . . . ?
C051 C059 C073 C072 0.3(5) . . . . ?
C066 C065 C075 C042 -1.5(5) . . . . ?
C040 C042 C075 C065 0.4(5) . . . . ?
