#------------------------------------------------------------------------------
#$Date: 2020-02-13 02:14:01 +0200 (Thu, 13 Feb 2020) $
#$Revision: 248095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/79/4037909.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_4037909
loop_
_publ_author_name
'Maeng, Chanyoung'
'Son, Jeong-Yu'
'Lee, Seung Cheol'
'Baek, Yonghyeon'
'Um, Kyusik'
'Han, Sang Hoon'
'Ko, Gi Hoon'
'Han, Gi Uk'
'Lee, Kyungsup'
'Lee, Kooyeon'
'Lee, Phil Ho'
_publ_section_title
;
 Expansion of Azulenes as Nonbenzenoid Aromatic Compounds for C--H
 Activation: Rhodium- and Iridium-Catalyzed Oxidative Cyclization of
 Azulene Carboxylic Acids with Alkynes for the Synthesis of
 Azulenolactones and Benzoazulenes
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03448
_journal_year                    2020
_chemical_formula_sum            'C38 H26'
_chemical_formula_weight         482.59
_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-2018/3
_cell_angle_alpha                92.418(3)
_cell_angle_beta                 106.431(3)
_cell_angle_gamma                112.587(3)
_cell_formula_units_Z            4
_cell_length_a                   13.208(4)
_cell_length_b                   14.175(4)
_cell_length_c                   16.004(5)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.44
_cell_volume                     2614.7(14)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0678
_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)+(0.0622P)²+2.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5622
_reflns_number_total             10261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03448_si_003.cif
_cod_data_source_block           A19042O_002_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2614.8(14)
_cod_database_code               4037909
_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   0.977
_shelx_estimated_absorpt_t_max   0.993
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 0.2466(2) -0.0835(2) 0.47598(19) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.2964(2) -0.0081(2) 0.42862(18) 0.0296(7) Uani 1 1 d . . . . .
C3 C 0.3065(2) 0.0930(2) 0.44997(18) 0.0292(7) Uani 1 1 d . . . . .
C4 C 0.2652(3) 0.1178(2) 0.51689(18) 0.0319(7) Uani 1 1 d . . . . .
C5 C 0.2169(2) 0.0419(2) 0.56504(18) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.2091(2) -0.0594(2) 0.54496(19) 0.0338(7) Uani 1 1 d . . . . .
C7 C 0.2249(3) -0.1927(3) 0.4658(2) 0.0411(8) Uani 1 1 d . . . . .
H7 H 0.241001 -0.228315 0.423044 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1779(3) -0.2349(3) 0.5275(2) 0.0414(8) Uani 1 1 d . . . . .
C9 C 0.1440(3) -0.3432(3) 0.5355(2) 0.0500(9) Uani 1 1 d . . . . .
H9 H 0.154476 -0.384279 0.492952 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0999(3) -0.3935(3) 0.5947(2) 0.0508(9) Uani 1 1 d . . . . .
H10 H 0.082050 -0.465613 0.587451 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0758(3) -0.3547(3) 0.6668(3) 0.0575(10) Uani 1 1 d . . . . .
H11 H 0.046191 -0.403726 0.702041 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0899(3) -0.2565(3) 0.6917(3) 0.0585(10) Uani 1 1 d . . . . .
H12 H 0.069417 -0.246515 0.742648 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1307(3) -0.1657(3) 0.6531(2) 0.0501(9) Uani 1 1 d . . . . .
H13 H 0.132702 -0.104508 0.681580 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1666(3) -0.1553(3) 0.5821(2) 0.0375(8) Uani 1 1 d . . . . .
C15 C 0.3358(3) -0.0370(2) 0.35725(19) 0.0310(7) Uani 1 1 d . . . . .
C16 C 0.2834(3) -0.0350(2) 0.2691(2) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.220757 -0.014636 0.253754 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3212(3) -0.0621(3) 0.2036(2) 0.0487(9) Uani 1 1 d . . . . .
H17 H 0.283901 -0.061017 0.143711 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4130(3) -0.0907(3) 0.2248(3) 0.0556(10) Uani 1 1 d . . . . .
H18 H 0.439836 -0.108472 0.179934 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4650(3) -0.0932(3) 0.3115(3) 0.0543(10) Uani 1 1 d . . . . .
H19 H 0.528163 -0.112820 0.326518 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4268(3) -0.0677(2) 0.3769(2) 0.0411(8) Uani 1 1 d . . . . .
H20 H 0.463094 -0.071070 0.436432 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3646(3) 0.1734(2) 0.40131(18) 0.0318(7) Uani 1 1 d . . . . .
C22 C 0.3045(3) 0.2153(3) 0.3400(2) 0.0418(8) Uani 1 1 d . . . . .
H22 H 0.224460 0.196632 0.330586 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3614(4) 0.2850(3) 0.2920(2) 0.0513(10) Uani 1 1 d . . . . .
H23 H 0.319255 0.312628 0.249445 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4768(3) 0.3139(3) 0.3057(2) 0.0510(9) Uani 1 1 d . . . . .
H24 H 0.514999 0.361502 0.272869 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5369(3) 0.2738(3) 0.3669(2) 0.0525(10) Uani 1 1 d . . . . .
H25 H 0.617367 0.294080 0.376950 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4819(3) 0.2045(3) 0.4139(2) 0.0431(8) Uani 1 1 d . . . . .
H26 H 0.525028 0.177180 0.456037 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2746(3) 0.2252(2) 0.53572(18) 0.0342(7) Uani 1 1 d . . . . .
C28 C 0.1758(3) 0.2449(3) 0.5210(2) 0.0395(8) Uani 1 1 d . . . . .
H28 H 0.101363 0.188845 0.499142 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1845(3) 0.3444(3) 0.5376(2) 0.0470(9) Uani 1 1 d . . . . .
H29 H 0.116177 0.356179 0.527475 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2910(4) 0.4265(3) 0.5686(2) 0.0521(10) Uani 1 1 d . . . . .
H30 H 0.296657 0.494930 0.579996 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3907(3) 0.4090(3) 0.5832(2) 0.0580(10) Uani 1 1 d . . . . .
H31 H 0.464831 0.465549 0.604228 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3815(3) 0.3090(3) 0.5669(2) 0.0494(9) Uani 1 1 d . . . . .
H32 H 0.450010 0.297552 0.577388 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1767(3) 0.0687(3) 0.63739(19) 0.0367(8) Uani 1 1 d . . . . .
C34 C 0.2534(3) 0.1182(5) 0.7192(3) 0.098(2) Uani 1 1 d . . . . .
H34 H 0.333687 0.136848 0.729728 0.117 Uiso 1 1 calc R U . . .
C35 C 0.2176(4) 0.1419(5) 0.7871(3) 0.115(2) Uani 1 1 d . . . . .
H35 H 0.273630 0.176265 0.843205 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1044(3) 0.1172(3) 0.7754(3) 0.0604(11) Uani 1 1 d . . . . .
H36 H 0.080070 0.133521 0.822428 0.072 Uiso 1 1 calc R U . . .
C37 C 0.0266(3) 0.0682(3) 0.6944(2) 0.0500(9) Uani 1 1 d . . . . .
H37 H -0.053472 0.049929 0.684401 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0622(3) 0.0449(3) 0.6266(2) 0.0430(8) Uani 1 1 d . . . . .
H38 H 0.005832 0.011090 0.570507 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1119(3) 0.7234(2) 0.04460(18) 0.0328(7) Uani 1 1 d . . . . .
C40 C 0.1137(2) 0.6583(2) 0.10860(18) 0.0313(7) Uani 1 1 d . . . . .
C41 C 0.2029(2) 0.6242(2) 0.13016(18) 0.0319(7) Uani 1 1 d . . . . .
C42 C 0.2891(3) 0.6529(2) 0.08827(19) 0.0330(7) Uani 1 1 d . . . . .
C43 C 0.2915(3) 0.7221(2) 0.0276(2) 0.0367(8) Uani 1 1 d . . . . .
C44 C 0.2010(3) 0.7562(2) 0.00614(19) 0.0358(7) Uani 1 1 d . . . . .
C45 C 0.1825(3) 0.8258(3) -0.0525(2) 0.0432(8) Uani 1 1 d . . . . .
H45 H 0.231024 0.859134 -0.085967 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0838(3) 0.8366(3) -0.0528(2) 0.0433(8) Uani 1 1 d . . . . .
C47 C 0.0382(3) 0.8995(3) -0.1043(2) 0.0557(10) Uani 1 1 d . . . . .
H47 H 0.083886 0.938566 -0.137495 0.067 Uiso 1 1 calc R U . . .
C48 C -0.0604(4) 0.9116(3) -0.1126(3) 0.0655(12) Uani 1 1 d . . . . .
H48 H -0.074230 0.958163 -0.150645 0.079 Uiso 1 1 calc R U . . .
C49 C -0.1460(3) 0.8645(3) -0.0726(3) 0.0635(11) Uani 1 1 d . . . . .
H49 H -0.209424 0.883780 -0.087936 0.076 Uiso 1 1 calc R U . . .
C50 C -0.1509(3) 0.7961(3) -0.0158(2) 0.0508(9) Uani 1 1 d . . . . .
H50 H -0.218426 0.772362 0.001558 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0689(3) 0.7547(3) 0.0216(2) 0.0435(8) Uani 1 1 d . . . . .
H51 H -0.088059 0.709310 0.062178 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0324(3) 0.7708(2) 0.00778(19) 0.0369(8) Uani 1 1 d . . . . .
C53 C 0.0274(3) 0.6289(2) 0.15651(19) 0.0334(7) Uani 1 1 d . . . . .
C54 C 0.0442(3) 0.6935(3) 0.2312(2) 0.0437(8) Uani 1 1 d . . . . .
H54 H 0.111503 0.756909 0.251701 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0348(3) 0.6678(3) 0.2766(2) 0.0540(10) Uani 1 1 d . . . . .
H55 H -0.020962 0.712530 0.328320 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1330(3) 0.5778(3) 0.2466(2) 0.0561(11) Uani 1 1 d . . . . .
H56 H -0.188726 0.560765 0.276539 0.067 Uiso 1 1 calc R U . . .
C57 C -0.1510(3) 0.5119(3) 0.1732(3) 0.0555(10) Uani 1 1 d . . . . .
H57 H -0.218914 0.448895 0.153015 0.067 Uiso 1 1 calc R U . . .
C58 C -0.0706(3) 0.5366(3) 0.1282(2) 0.0440(8) Uani 1 1 d . . . . .
H58 H -0.083033 0.490092 0.078058 0.053 Uiso 1 1 calc R U . . .
C59 C 0.2077(3) 0.5579(2) 0.1999(2) 0.0345(7) Uani 1 1 d . . . . .
C60 C 0.2709(3) 0.6031(3) 0.2876(2) 0.0523(10) Uani 1 1 d . . . . .
H60 H 0.311124 0.676332 0.303093 0.063 Uiso 1 1 calc R U . . .
C61 C 0.2758(4) 0.5421(3) 0.3527(2) 0.0604(11) Uani 1 1 d . . . . .
H61 H 0.318527 0.573739 0.412603 0.072 Uiso 1 1 calc R U . . .
C62 C 0.2192(3) 0.4365(3) 0.3309(3) 0.0565(10) Uani 1 1 d . . . . .
H62 H 0.223390 0.394621 0.375492 0.068 Uiso 1 1 calc R U . . .
C63 C 0.1560(3) 0.3909(3) 0.2440(3) 0.0580(10) Uani 1 1 d . . . . .
H63 H 0.116428 0.317612 0.228633 0.070 Uiso 1 1 calc R U . . .
C64 C 0.1501(3) 0.4520(3) 0.1793(2) 0.0475(9) Uani 1 1 d . . . . .
H64 H 0.105578 0.420081 0.119698 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3832(7) 0.6082(5) 0.1166(5) 0.035(4) Uani 0.453(13) 1 d G . P A 1
C66 C 0.3489(5) 0.5035(5) 0.0875(8) 0.045(3) Uani 0.453(13) 1 d G . P A 1
H66 H 0.270643 0.461626 0.053180 0.054 Uiso 0.453(13) 1 calc R U P A 1
C67 C 0.4290(6) 0.4600(4) 0.1087(8) 0.048(3) Uani 0.453(13) 1 d G . P A 1
H67 H 0.405579 0.388397 0.088865 0.057 Uiso 0.453(13) 1 calc R U P A 1
C68 C 0.5435(6) 0.5212(7) 0.1590(6) 0.050(4) Uani 0.453(13) 1 d G . P A 1
H68 H 0.598306 0.491506 0.173517 0.059 Uiso 0.453(13) 1 calc R U P A 1
C69 C 0.5779(6) 0.6260(7) 0.1881(6) 0.045(3) Uani 0.453(13) 1 d G . P A 1
H69 H 0.656098 0.667846 0.222485 0.054 Uiso 0.453(13) 1 calc R U P A 1
C70 C 0.4977(8) 0.6695(4) 0.1669(6) 0.046(3) Uani 0.453(13) 1 d G . P A 1
H70 H 0.521163 0.741077 0.186800 0.055 Uiso 0.453(13) 1 calc R U P A 1
C71 C 0.3734(4) 0.7552(3) -0.0242(2) 0.0302(18) Uani 0.580(4) 1 d G . P B 1
C72 C 0.4912(4) 0.8013(3) 0.02310(19) 0.0450(16) Uani 0.580(4) 1 d G . P B 1
H72 H 0.516841 0.806572 0.085566 0.054 Uiso 0.580(4) 1 calc R U P B 1
C73 C 0.5715(3) 0.8399(4) -0.0210(3) 0.0517(19) Uani 0.580(4) 1 d G . P B 1
H73 H 0.652043 0.871452 0.011360 0.062 Uiso 0.580(4) 1 calc R U P B 1
C74 C 0.5340(3) 0.8322(4) -0.1124(3) 0.054(2) Uani 0.580(4) 1 d G . P B 1
H74 H 0.588938 0.858585 -0.142504 0.064 Uiso 0.580(4) 1 calc R U P B 1
C75 C 0.4162(4) 0.7861(4) -0.15970(19) 0.0540(18) Uani 0.580(4) 1 d G . P B 1
H75 H 0.390630 0.780838 -0.222162 0.065 Uiso 0.580(4) 1 calc R U P B 1
C76 C 0.3359(3) 0.7475(3) -0.1156(2) 0.0435(16) Uani 0.580(4) 1 d G . P B 1
H76 H 0.255426 0.715958 -0.147957 0.052 Uiso 0.580(4) 1 calc R U P B 1
C65B C 0.3725(6) 0.6067(4) 0.1053(4) 0.033(4) Uani 0.547(13) 1 d G . P A 2
C66B C 0.3609(5) 0.5290(6) 0.0426(5) 0.045(2) Uani 0.547(13) 1 d G . P A 2
H66B H 0.298550 0.506247 -0.011622 0.054 Uiso 0.547(13) 1 calc R U P A 2
C67B C 0.4405(5) 0.4848(6) 0.0591(5) 0.056(3) Uani 0.547(13) 1 d G . P A 2
H67B H 0.432513 0.431711 0.016260 0.067 Uiso 0.547(13) 1 calc R U P A 2
C68B C 0.5317(4) 0.5181(6) 0.1384(4) 0.052(4) Uani 0.547(13) 1 d G . P A 2
H68B H 0.586039 0.487848 0.149752 0.063 Uiso 0.547(13) 1 calc R U P A 2
C69B C 0.5433(6) 0.5957(7) 0.2012(3) 0.040(2) Uani 0.547(13) 1 d G . P A 2
H69B H 0.605603 0.618521 0.255363 0.048 Uiso 0.547(13) 1 calc R U P A 2
C70B C 0.4637(7) 0.6400(6) 0.1846(4) 0.039(2) Uani 0.547(13) 1 d G . P A 2
H70B H 0.471641 0.693059 0.227482 0.046 Uiso 0.547(13) 1 calc R U P A 2
C71B C 0.4034(5) 0.7766(4) 0.0036(4) 0.039(3) Uani 0.420(4) 1 d G . P B 2
C72B C 0.4442(5) 0.7173(3) -0.0375(4) 0.040(2) Uani 0.420(4) 1 d G . P B 2
H72B H 0.410327 0.643879 -0.043045 0.048 Uiso 0.420(4) 1 calc R U P B 2
C73B C 0.5345(6) 0.7653(5) -0.0707(4) 0.059(3) Uani 0.420(4) 1 d G . P B 2
H73B H 0.562370 0.724824 -0.098795 0.071 Uiso 0.420(4) 1 calc R U P B 2
C74B C 0.5841(6) 0.8727(5) -0.0626(5) 0.088(5) Uani 0.420(4) 1 d G . P B 2
H74B H 0.645783 0.905584 -0.085238 0.105 Uiso 0.420(4) 1 calc R U P B 2
C75B C 0.5433(5) 0.9320(3) -0.0214(5) 0.069(3) Uani 0.420(4) 1 d G . P B 2
H75B H 0.577154 1.005400 -0.015931 0.082 Uiso 0.420(4) 1 calc R U P B 2
C76B C 0.4530(5) 0.8839(4) 0.0117(4) 0.049(2) Uani 0.420(4) 1 d G . P B 2
H76B H 0.425111 0.924457 0.039819 0.059 Uiso 0.420(4) 1 calc R U P B 2
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'
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
C2 C1 C6 121.5(3) . . ?
C2 C1 C7 129.1(3) . . ?
C6 C1 C7 109.5(3) . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 C15 119.5(3) . . ?
C3 C2 C15 122.0(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 C21 117.7(3) . . ?
C4 C3 C21 121.5(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 C27 120.7(3) . . ?
C3 C4 C27 119.1(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C33 120.3(3) . . ?
C6 C5 C33 120.7(3) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C14 106.7(3) . . ?
C5 C6 C14 133.4(3) . . ?
C8 C7 C1 108.3(3) . . ?
C8 C7 H7 125.8 . . ?
C1 C7 H7 125.8 . . ?
C7 C8 C9 123.1(3) . . ?
C7 C8 C14 110.1(3) . . ?
C9 C8 C14 126.8(3) . . ?
C10 C9 C8 128.9(4) . . ?
C10 C9 H9 115.6 . . ?
C8 C9 H9 115.6 . . ?
C9 C10 C11 129.4(4) . . ?
C9 C10 H10 115.3 . . ?
C11 C10 H10 115.3 . . ?
C12 C11 C10 128.2(4) . . ?
C12 C11 H11 115.9 . . ?
C10 C11 H11 115.9 . . ?
C11 C12 C13 130.1(4) . . ?
C11 C12 H12 115.0 . . ?
C13 C12 H12 115.0 . . ?
C14 C13 C12 128.7(4) . . ?
C14 C13 H13 115.6 . . ?
C12 C13 H13 115.6 . . ?
C13 C14 C8 127.7(3) . . ?
C13 C14 C6 126.8(3) . . ?
C8 C14 C6 105.4(3) . . ?
C20 C15 C16 117.8(3) . . ?
C20 C15 C2 120.5(3) . . ?
C16 C15 C2 121.8(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C3 122.4(3) . . ?
C26 C21 C3 119.7(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C32 C27 C28 117.8(3) . . ?
C32 C27 C4 121.2(3) . . ?
C28 C27 C4 121.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C34 C33 C38 116.1(3) . . ?
C34 C33 C5 121.0(3) . . ?
C38 C33 C5 122.9(3) . . ?
C33 C34 C35 121.7(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 117.8(4) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 122.1(3) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C40 C39 C44 120.1(3) . . ?
C40 C39 C52 131.8(3) . . ?
C44 C39 C52 108.0(3) . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 C53 119.4(3) . . ?
C39 C40 C53 122.1(3) . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 C59 118.9(3) . . ?
C42 C41 C59 119.7(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 C65B 119.9(3) . . ?
C41 C42 C65B 119.5(3) . . ?
C43 C42 C65 122.7(3) . . ?
C41 C42 C65 116.7(3) . . ?
C42 C43 C44 117.6(3) . . ?
C42 C43 C71 126.2(3) . . ?
C44 C43 C71 115.8(3) . . ?
C42 C43 C71B 119.3(3) . . ?
C44 C43 C71B 121.6(3) . . ?
C39 C44 C43 121.7(3) . . ?
C39 C44 C45 109.1(3) . . ?
C43 C44 C45 129.2(3) . . ?
C46 C45 C44 109.1(3) . . ?
C46 C45 H45 125.4 . . ?
C44 C45 H45 125.4 . . ?
C45 C46 C47 124.6(3) . . ?
C45 C46 C52 108.8(3) . . ?
C47 C46 C52 126.6(3) . . ?
C48 C47 C46 129.3(4) . . ?
C48 C47 H47 115.3 . . ?
C46 C47 H47 115.3 . . ?
C47 C48 C49 128.9(4) . . ?
C47 C48 H48 115.5 . . ?
C49 C48 H48 115.5 . . ?
C50 C49 C48 129.6(4) . . ?
C50 C49 H49 115.2 . . ?
C48 C49 H49 115.2 . . ?
C49 C50 C51 128.9(4) . . ?
C49 C50 H50 115.5 . . ?
C51 C50 H50 115.5 . . ?
C52 C51 C50 129.3(3) . . ?
C52 C51 H51 115.3 . . ?
C50 C51 H51 115.3 . . ?
C51 C52 C39 127.7(3) . . ?
C51 C52 C46 127.2(3) . . ?
C39 C52 C46 105.0(3) . . ?
C58 C53 C54 118.4(3) . . ?
C58 C53 C40 121.1(3) . . ?
C54 C53 C40 120.5(3) . . ?
C55 C54 C53 121.5(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 119.9(3) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C64 C59 C60 118.6(3) . . ?
C64 C59 C41 121.3(3) . . ?
C60 C59 C41 120.1(3) . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 119.7(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 121.0(3) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C42 117.4(5) . . ?
C70 C65 C42 122.6(5) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C43 117.3(3) . . ?
C76 C71 C43 122.6(3) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C66B C65B C70B 120.0 . . ?
C66B C65B C42 120.1(4) . . ?
C70B C65B C42 119.9(4) . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B C70B C65B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C65B C70B H70B 120.0 . . ?
C72B C71B C76B 120.0 . . ?
C72B C71B C43 119.5(4) . . ?
C76B C71B C43 119.8(4) . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C71B C76B H76B 120.0 . . ?
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 C2 1.400(4) . ?
C1 C6 1.410(4) . ?
C1 C7 1.454(4) . ?
C2 C3 1.405(4) . ?
C2 C15 1.484(4) . ?
C3 C4 1.420(4) . ?
C3 C21 1.495(4) . ?
C4 C5 1.407(4) . ?
C4 C27 1.490(4) . ?
C5 C6 1.416(4) . ?
C5 C33 1.494(4) . ?
C6 C14 1.479(4) . ?
C7 C8 1.353(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.448(5) . ?
C8 C14 1.476(5) . ?
C9 C10 1.340(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.433(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.342(4) . ?
C13 H13 0.9500 . ?
C15 C20 1.390(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.384(4) . ?
C27 C28 1.396(4) . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.364(5) . ?
C33 C38 1.373(4) . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.352(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.409(4) . ?
C39 C44 1.412(4) . ?
C39 C52 1.458(4) . ?
C40 C41 1.400(4) . ?
C40 C53 1.489(4) . ?
C41 C42 1.418(4) . ?
C41 C59 1.492(4) . ?
C42 C43 1.407(4) . ?
C42 C65B 1.455(6) . ?
C42 C65 1.569(7) . ?
C43 C44 1.415(4) . ?
C43 C71 1.494(4) . ?
C43 C71B 1.549(5) . ?
C44 C45 1.431(4) . ?
C45 C46 1.369(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.425(5) . ?
C46 C52 1.495(5) . ?
C47 C48 1.348(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.354(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.423(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.353(4) . ?
C51 H51 0.9500 . ?
C53 C58 1.381(4) . ?
C53 C54 1.386(4) . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.372(5) . ?
C59 C60 1.389(4) . ?
C60 C61 1.384(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.368(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C65B C66B 1.3900 . ?
C65B C70B 1.3900 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
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 -1.2(4) . . . . ?
C7 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C15 179.3(3) . . . . ?
C7 C1 C2 C15 -0.5(4) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C15 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C21 177.4(2) . . . . ?
C15 C2 C3 C21 -3.2(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C21 C3 C4 C5 -176.3(3) . . . . ?
C2 C3 C4 C27 -178.3(3) . . . . ?
C21 C3 C4 C27 3.2(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C27 C4 C5 C6 179.8(3) . . . . ?
C3 C4 C5 C33 178.1(3) . . . . ?
C27 C4 C5 C33 -1.4(4) . . . . ?
C2 C1 C6 C5 2.7(4) . . . . ?
C7 C1 C6 C5 -177.4(3) . . . . ?
C2 C1 C6 C14 -177.5(3) . . . . ?
C7 C1 C6 C14 2.3(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C33 C5 C6 C1 179.5(3) . . . . ?
C4 C5 C6 C14 178.7(3) . . . . ?
C33 C5 C6 C14 -0.2(5) . . . . ?
C2 C1 C7 C8 178.5(3) . . . . ?
C6 C1 C7 C8 -1.3(3) . . . . ?
C1 C7 C8 C9 179.2(3) . . . . ?
C1 C7 C8 C14 -0.3(3) . . . . ?
C7 C8 C9 C10 178.0(4) . . . . ?
C14 C8 C9 C10 -2.6(6) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C8 -2.9(6) . . . . ?
C12 C13 C14 C6 -179.5(3) . . . . ?
C7 C8 C14 C13 -175.5(3) . . . . ?
C9 C8 C14 C13 5.0(5) . . . . ?
C7 C8 C14 C6 1.7(3) . . . . ?
C9 C8 C14 C6 -177.8(3) . . . . ?
C1 C6 C14 C13 174.8(3) . . . . ?
C5 C6 C14 C13 -5.5(5) . . . . ?
C1 C6 C14 C8 -2.4(3) . . . . ?
C5 C6 C14 C8 177.3(3) . . . . ?
C1 C2 C15 C20 -65.3(4) . . . . ?
C3 C2 C15 C20 115.3(3) . . . . ?
C1 C2 C15 C16 114.4(3) . . . . ?
C3 C2 C15 C16 -65.0(4) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
C2 C15 C16 C17 180.0(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C15 -1.1(5) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C2 C15 C20 C19 -179.1(3) . . . . ?
C2 C3 C21 C22 110.0(3) . . . . ?
C4 C3 C21 C22 -71.4(4) . . . . ?
C2 C3 C21 C26 -66.8(4) . . . . ?
C4 C3 C21 C26 111.8(3) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
C3 C21 C22 C23 -175.7(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C3 C21 C26 C25 176.4(3) . . . . ?
C5 C4 C27 C32 116.5(3) . . . . ?
C3 C4 C27 C32 -63.0(4) . . . . ?
C5 C4 C27 C28 -64.7(4) . . . . ?
C3 C4 C27 C28 115.8(3) . . . . ?
C32 C27 C28 C29 -0.5(5) . . . . ?
C4 C27 C28 C29 -179.4(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C27 0.4(6) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C4 C27 C32 C31 179.0(3) . . . . ?
C4 C5 C33 C34 -80.0(5) . . . . ?
C6 C5 C33 C34 98.8(5) . . . . ?
C4 C5 C33 C38 100.7(4) . . . . ?
C6 C5 C33 C38 -80.5(4) . . . . ?
C38 C33 C34 C35 0.5(8) . . . . ?
C5 C33 C34 C35 -178.8(5) . . . . ?
C33 C34 C35 C36 -0.1(10) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C33 0.5(6) . . . . ?
C34 C33 C38 C37 -0.7(6) . . . . ?
C5 C33 C38 C37 178.6(3) . . . . ?
C44 C39 C40 C41 -2.3(4) . . . . ?
C52 C39 C40 C41 179.6(3) . . . . ?
C44 C39 C40 C53 174.8(3) . . . . ?
C52 C39 C40 C53 -3.3(5) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C53 C40 C41 C42 -178.0(3) . . . . ?
C39 C40 C41 C59 178.1(3) . . . . ?
C53 C40 C41 C59 0.9(4) . . . . ?
C40 C41 C42 C43 4.1(4) . . . . ?
C59 C41 C42 C43 -174.8(3) . . . . ?
C40 C41 C42 C65B -173.1(4) . . . . ?
C59 C41 C42 C65B 8.0(5) . . . . ?
C40 C41 C42 C65 -178.9(4) . . . . ?
C59 C41 C42 C65 2.2(5) . . . . ?
C41 C42 C43 C44 -4.0(4) . . . . ?
C65B C42 C43 C44 173.2(4) . . . . ?
C65 C42 C43 C44 179.1(4) . . . . ?
C41 C42 C43 C71 -177.0(3) . . . . ?
C65 C42 C43 C71 6.1(6) . . . . ?
C41 C42 C43 C71B 162.5(3) . . . . ?
C65B C42 C43 C71B -20.3(5) . . . . ?
C40 C39 C44 C43 2.4(4) . . . . ?
C52 C39 C44 C43 -179.2(3) . . . . ?
C40 C39 C44 C45 -176.8(3) . . . . ?
C52 C39 C44 C45 1.7(3) . . . . ?
C42 C43 C44 C39 0.8(4) . . . . ?
C71 C43 C44 C39 174.6(3) . . . . ?
C71B C43 C44 C39 -165.3(4) . . . . ?
C42 C43 C44 C45 179.8(3) . . . . ?
C71 C43 C44 C45 -6.5(5) . . . . ?
C71B C43 C44 C45 13.7(6) . . . . ?
C39 C44 C45 C46 -0.7(4) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C44 C45 C46 C47 -179.5(3) . . . . ?
C44 C45 C46 C52 -0.5(4) . . . . ?
C45 C46 C47 C48 176.4(4) . . . . ?
C52 C46 C47 C48 -2.4(6) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C50 0.3(8) . . . . ?
C48 C49 C50 C51 2.1(7) . . . . ?
C49 C50 C51 C52 -2.3(7) . . . . ?
C50 C51 C52 C39 -177.1(3) . . . . ?
C50 C51 C52 C46 -0.9(6) . . . . ?
C40 C39 C52 C51 -6.8(6) . . . . ?
C44 C39 C52 C51 175.0(3) . . . . ?
C40 C39 C52 C46 176.3(3) . . . . ?
C44 C39 C52 C46 -1.9(3) . . . . ?
C45 C46 C52 C51 -175.5(3) . . . . ?
C47 C46 C52 C51 3.5(5) . . . . ?
C45 C46 C52 C39 1.5(3) . . . . ?
C47 C46 C52 C39 -179.5(3) . . . . ?
C41 C40 C53 C58 -86.9(4) . . . . ?
C39 C40 C53 C58 96.1(4) . . . . ?
C41 C40 C53 C54 92.7(4) . . . . ?
C39 C40 C53 C54 -84.4(4) . . . . ?
C58 C53 C54 C55 -0.5(5) . . . . ?
C40 C53 C54 C55 179.9(3) . . . . ?
C53 C54 C55 C56 -1.3(5) . . . . ?
C54 C55 C56 C57 1.9(5) . . . . ?
C55 C56 C57 C58 -0.8(5) . . . . ?
C54 C53 C58 C57 1.7(5) . . . . ?
C40 C53 C58 C57 -178.8(3) . . . . ?
C56 C57 C58 C53 -1.0(5) . . . . ?
C40 C41 C59 C64 88.8(4) . . . . ?
C42 C41 C59 C64 -92.2(4) . . . . ?
C40 C41 C59 C60 -90.8(4) . . . . ?
C42 C41 C59 C60 88.1(4) . . . . ?
C64 C59 C60 C61 0.2(5) . . . . ?
C41 C59 C60 C61 179.9(3) . . . . ?
C59 C60 C61 C62 0.7(6) . . . . ?
C60 C61 C62 C63 -0.9(6) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C60 C59 C64 C63 -1.0(5) . . . . ?
C41 C59 C64 C63 179.3(3) . . . . ?
C62 C63 C64 C59 0.8(6) . . . . ?
C43 C42 C65 C66 -110.3(6) . . . . ?
C41 C42 C65 C66 72.7(6) . . . . ?
C43 C42 C65 C70 68.1(7) . . . . ?
C41 C42 C65 C70 -108.9(6) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C42 C65 C66 C67 178.4(6) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C42 C65 C70 C69 -178.4(6) . . . . ?
C42 C43 C71 C72 -57.5(4) . . . . ?
C44 C43 C71 C72 129.3(3) . . . . ?
C42 C43 C71 C76 126.8(3) . . . . ?
C44 C43 C71 C76 -46.3(4) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C43 C71 C72 C73 -175.8(4) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C43 C71 C76 C75 175.6(4) . . . . ?
C43 C42 C65B C66B -73.6(6) . . . . ?
C41 C42 C65B C66B 103.6(5) . . . . ?
C43 C42 C65B C70B 106.5(6) . . . . ?
C41 C42 C65B C70B -76.2(6) . . . . ?
C70B C65B C66B C67B 0.0 . . . . ?
C42 C65B C66B C67B -179.8(5) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B C65B 0.0 . . . . ?
C66B C65B C70B C69B 0.0 . . . . ?
C42 C65B C70B C69B 179.8(5) . . . . ?
C42 C43 C71B C72B 62.5(5) . . . . ?
C44 C43 C71B C72B -131.6(4) . . . . ?
C42 C43 C71B C76B -126.7(4) . . . . ?
C44 C43 C71B C76B 39.2(6) . . . . ?
C76B C71B C72B C73B 0.0 . . . . ?
C43 C71B C72B C73B 170.9(6) . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C71B 0.0 . . . . ?
C72B C71B C76B C75B 0.0 . . . . ?
C43 C71B C76B C75B -170.8(6) . . . . ?
