#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:09:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178423 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/44/4024435.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_4024435
loop_
_publ_author_name
'Kosuke Katagiri'
'Taichi Tohaya'
'Hyuma Masu'
'Masahide Tominaga'
'Isao Azumaya'
_publ_contact_author_address
'1314-1 Shido, Sanuki, Kagawa 769-2193, Japan'
_publ_contact_author_email       azumayai@kph.bunri-u.ac.jp
_publ_contact_author_name        'Isao Azumaya'
_publ_contact_author_phone       '+81 87 894 5111'
_publ_section_title
;
Effect of Aromatic-Aromatic Interactions on the Conformational
Stabilities of Macrocycle and Preorganized Structure during Macrocyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2804
_journal_page_last               2810
_journal_paper_doi               10.1021/jo802801n
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C48 H40 N2 O2'
_chemical_formula_weight         676.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.102(2)
_cell_angle_beta                 93.505(3)
_cell_angle_gamma                91.272(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3910(19)
_cell_length_b                   19.155(4)
_cell_length_c                   19.178(4)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.17
_cell_volume                     3638.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                7909
_reflns_number_total             13718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802801n_si_002.cif
_cod_data_source_block           dianilide2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024435
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83359(18) 0.60542(10) 0.55385(10) 0.0381(5) Uani 1 1 d . . .
O2 O 0.28608(19) 0.65068(11) 0.47556(10) 0.0448(5) Uani 1 1 d . . .
N2 N 0.3550(2) 0.74292(11) 0.57695(11) 0.0284(5) Uani 1 1 d . . .
N1 N 0.84752(19) 0.58266(11) 0.66394(11) 0.0262(5) Uani 1 1 d . . .
C38 C 0.6821(2) 0.84464(12) 0.89379(13) 0.0246(6) Uani 1 1 d . . .
H38 H 0.7388 0.8306 0.8555 0.030 Uiso 1 1 calc R . .
C7 C 0.7053(2) 0.60414(12) 0.87193(13) 0.0249(6) Uani 1 1 d . . .
C33 C 0.5587(2) 0.83461(13) 0.74612(13) 0.0264(6) Uani 1 1 d . . .
H33 H 0.6347 0.8653 0.7600 0.032 Uiso 1 1 calc R . .
C4 C 0.7945(2) 0.58854(13) 0.73219(13) 0.0264(6) Uani 1 1 d . . .
C32 C 0.5133(2) 0.81175(13) 0.67311(13) 0.0267(6) Uani 1 1 d . . .
H32 H 0.5568 0.8273 0.6378 0.032 Uiso 1 1 calc R . .
C13 C 0.5943(2) 0.63683(13) 1.09330(13) 0.0249(6) Uani 1 1 d . . .
C17 C 0.5065(2) 0.58615(14) 1.18856(14) 0.0308(6) Uani 1 1 d . . .
H17 H 0.5054 0.5387 1.1544 0.037 Uiso 1 1 calc R . .
C40 C 0.6529(2) 0.89215(13) 1.02307(13) 0.0257(6) Uani 1 1 d . . .
C23 C 0.5597(2) 0.63330(13) 0.57814(12) 0.0255(6) Uani 1 1 d . . .
H23 H 0.5987 0.6769 0.5735 0.031 Uiso 1 1 calc R . .
C48 C 0.6627(2) 0.98935(14) 1.14324(13) 0.0290(6) Uani 1 1 d . . .
H48 H 0.5916 1.0110 1.1253 0.035 Uiso 1 1 calc R . .
C24 C 0.4276(2) 0.62012(14) 0.56335(13) 0.0278(6) Uani 1 1 d . . .
C1 C 0.7789(2) 0.59307(13) 0.60451(14) 0.0267(6) Uani 1 1 d . . .
C10 C 0.6653(2) 0.61515(13) 0.94735(13) 0.0244(5) Uani 1 1 d . . .
C8 C 0.6724(3) 0.65256(13) 0.83179(13) 0.0292(6) Uani 1 1 d . . .
H8 H 0.6178 0.6914 0.8521 0.035 Uiso 1 1 calc R . .
C9 C 0.7168(3) 0.64559(13) 0.76397(13) 0.0290(6) Uani 1 1 d . . .
H9 H 0.6941 0.6800 0.7388 0.035 Uiso 1 1 calc R . .
C35 C 0.3841(2) 0.76936(13) 0.77795(13) 0.0279(6) Uani 1 1 d . . .
H35 H 0.3388 0.7550 0.8134 0.033 Uiso 1 1 calc R . .
C11 C 0.6619(2) 0.55806(13) 0.97826(13) 0.0259(6) Uani 1 1 d . . .
H11 H 0.6831 0.5106 0.9500 0.031 Uiso 1 1 calc R . .
C14 C 0.5994(2) 0.69453(13) 1.06262(13) 0.0294(6) Uani 1 1 d . . .
H14 H 0.5782 0.7420 1.0909 0.035 Uiso 1 1 calc R . .
C16 C 0.5509(2) 0.64646(14) 1.16809(13) 0.0270(6) Uani 1 1 d . . .
C12 C 0.6283(2) 0.56865(13) 1.04928(13) 0.0279(6) Uani 1 1 d . . .
H12 H 0.6284 0.5284 1.0687 0.033 Uiso 1 1 calc R . .
C34 C 0.4965(2) 0.81408(12) 0.79946(13) 0.0235(5) Uani 1 1 d . . .
C6 C 0.7817(2) 0.54653(13) 0.83789(13) 0.0268(6) Uani 1 1 d . . .
H6 H 0.8044 0.5118 0.8627 0.032 Uiso 1 1 calc R . .
C36 C 0.3384(2) 0.74590(13) 0.70490(13) 0.0270(6) Uani 1 1 d . . .
H36 H 0.2617 0.7158 0.6908 0.032 Uiso 1 1 calc R . .
C37 C 0.5493(2) 0.83944(12) 0.87655(13) 0.0239(5) Uani 1 1 d . . .
C5 C 0.8252(2) 0.53830(13) 0.76955(13) 0.0275(6) Uani 1 1 d . . .
H5 H 0.8763 0.4982 0.7479 0.033 Uiso 1 1 calc R . .
C22 C 0.6354(2) 0.58358(13) 0.59956(12) 0.0248(6) Uani 1 1 d . . .
C18 C 0.4643(3) 0.59433(15) 1.25736(14) 0.0347(6) Uani 1 1 d . . .
H18 H 0.4363 0.5524 1.2701 0.042 Uiso 1 1 calc R . .
C15 C 0.6346(3) 0.68393(13) 0.99197(14) 0.0299(6) Uani 1 1 d . . .
H15 H 0.6381 0.7246 0.9732 0.036 Uiso 1 1 calc R . .
C39 C 0.7333(2) 0.86980(13) 0.96560(13) 0.0265(6) Uani 1 1 d . . .
H39 H 0.8241 0.8718 0.9758 0.032 Uiso 1 1 calc R . .
C31 C 0.4037(2) 0.76590(13) 0.65246(13) 0.0255(6) Uani 1 1 d . . .
C42 C 0.4686(2) 0.85972(13) 0.93434(13) 0.0282(6) Uani 1 1 d . . .
H42 H 0.3777 0.8555 0.9243 0.034 Uiso 1 1 calc R . .
C43 C 0.7080(2) 0.92421(14) 1.09921(13) 0.0277(6) Uani 1 1 d . . .
C41 C 0.5199(2) 0.88605(14) 1.00634(13) 0.0303(6) Uani 1 1 d . . .
H41 H 0.4634 0.9001 1.0447 0.036 Uiso 1 1 calc R . .
C19 C 0.4624(3) 0.66259(15) 1.30774(14) 0.0344(6) Uani 1 1 d . . .
H19 H 0.4315 0.6682 1.3546 0.041 Uiso 1 1 calc R . .
C46 C 0.8201(3) 0.99065(16) 1.23969(15) 0.0386(7) Uani 1 1 d . . .
H46 H 0.8585 1.0135 1.2875 0.046 Uiso 1 1 calc R . .
C26 C 0.4463(3) 0.50587(14) 0.59033(13) 0.0305(6) Uani 1 1 d . . .
H26 H 0.4074 0.4621 0.5946 0.037 Uiso 1 1 calc R . .
C27 C 0.5772(3) 0.51975(13) 0.60608(13) 0.0300(6) Uani 1 1 d . . .
H27 H 0.6280 0.4856 0.6215 0.036 Uiso 1 1 calc R . .
C25 C 0.3712(3) 0.55556(14) 0.56825(13) 0.0313(6) Uani 1 1 d . . .
H25 H 0.2812 0.5454 0.5565 0.038 Uiso 1 1 calc R . .
C2 C 0.9872(2) 0.57024(14) 0.65673(16) 0.0342(6) Uani 1 1 d . . .
H2A H 1.0311 0.5780 0.7059 0.041 Uiso 1 1 calc R . .
H2B H 1.0252 0.6061 0.6349 0.041 Uiso 1 1 calc R . .
C47 C 0.7192(3) 1.02299(15) 1.21250(14) 0.0337(6) Uani 1 1 d . . .
H47 H 0.6889 1.0681 1.2412 0.040 Uiso 1 1 calc R . .
C21 C 0.5498(3) 0.71477(14) 1.22021(14) 0.0322(6) Uani 1 1 d . . .
H21 H 0.5795 0.7568 1.2083 0.039 Uiso 1 1 calc R . .
C28 C 0.3488(3) 0.67182(14) 0.53533(14) 0.0307(6) Uani 1 1 d . . .
C20 C 0.5066(3) 0.72288(15) 1.28850(15) 0.0373(7) Uani 1 1 d . . .
H20 H 0.5071 0.7702 1.3228 0.045 Uiso 1 1 calc R . .
C44 C 0.8110(3) 0.89292(15) 1.12775(14) 0.0349(7) Uani 1 1 d . . .
H44 H 0.8441 0.8488 1.0987 0.042 Uiso 1 1 calc R . .
C29 C 0.2982(3) 0.79909(15) 0.54798(15) 0.0365(7) Uani 1 1 d . . .
H29A H 0.2831 0.7793 0.4942 0.044 Uiso 1 1 calc R . .
H29B H 0.3598 0.8417 0.5587 0.044 Uiso 1 1 calc R . .
C30 C 0.1728(3) 0.82373(16) 0.58038(15) 0.0421(7) Uani 1 1 d . . .
H30A H 0.1090 0.7827 0.5661 0.063 Uiso 1 1 calc R . .
H30B H 0.1412 0.8635 0.5623 0.063 Uiso 1 1 calc R . .
H30C H 0.1863 0.8411 0.6338 0.063 Uiso 1 1 calc R . .
C45 C 0.8656(3) 0.92571(17) 1.19825(15) 0.0412(7) Uani 1 1 d . . .
H45 H 0.9340 0.9034 1.2177 0.049 Uiso 1 1 calc R . .
C3 C 1.0095(3) 0.49333(15) 0.60920(16) 0.0410(7) Uani 1 1 d . . .
H3A H 0.9737 0.4578 0.6313 0.062 Uiso 1 1 calc R . .
H3B H 1.1023 0.4869 0.6052 0.062 Uiso 1 1 calc R . .
H3C H 0.9669 0.4857 0.5604 0.062 Uiso 1 1 calc R . .
O4 O -0.12979(16) 0.84793(9) 0.49943(9) 0.0296(4) Uani 1 1 d . . .
O3 O 0.42763(17) 0.89009(10) 0.43473(10) 0.0361(5) Uani 1 1 d . . .
N3 N 0.41945(19) 0.91564(11) 0.32668(11) 0.0258(5) Uani 1 1 d . . .
N4 N -0.0516(2) 0.75161(11) 0.41512(10) 0.0249(5) Uani 1 1 d . . .
C61 C 0.0598(2) 0.85870(13) -0.10161(13) 0.0252(6) Uani 1 1 d . . .
C55 C 0.2236(2) 0.89383(13) 0.12028(13) 0.0241(5) Uani 1 1 d . . .
C83 C 0.1222(2) 0.65821(13) 0.25189(13) 0.0250(5) Uani 1 1 d . . .
H83 H 0.1963 0.6300 0.2404 0.030 Uiso 1 1 calc R . .
C86 C 0.2164(2) 0.65018(12) 0.10352(13) 0.0253(6) Uani 1 1 d . . .
H86 H 0.2817 0.6651 0.1424 0.030 Uiso 1 1 calc R . .
C60 C 0.1042(2) 0.92782(13) -0.05750(13) 0.0273(6) Uani 1 1 d . . .
H60 H 0.0995 0.9681 -0.0768 0.033 Uiso 1 1 calc R . .
C85 C 0.0865(2) 0.65126(12) 0.11960(13) 0.0243(5) Uani 1 1 d . . .
C79 C -0.0172(2) 0.72399(13) 0.34112(13) 0.0234(5) Uani 1 1 d . . .
C64 C 0.0018(2) 0.84817(13) -0.17676(13) 0.0261(6) Uani 1 1 d . . .
C54 C 0.3079(2) 0.95366(13) 0.15428(13) 0.0257(6) Uani 1 1 d . . .
H54 H 0.3234 0.9894 0.1300 0.031 Uiso 1 1 calc R . .
C88 C 0.1588(2) 0.60401(12) -0.02634(13) 0.0238(5) Uani 1 1 d . . .
C52 C 0.3488(2) 0.90998(13) 0.25860(13) 0.0243(5) Uani 1 1 d . . .
C56 C 0.2007(2) 0.84418(13) 0.15897(13) 0.0276(6) Uani 1 1 d . . .
H56 H 0.1404 0.8043 0.1383 0.033 Uiso 1 1 calc R . .
C49 C 0.3640(2) 0.90525(13) 0.38541(14) 0.0270(6) Uani 1 1 d . . .
C82 C 0.0485(2) 0.67511(12) 0.19583(13) 0.0235(5) Uani 1 1 d . . .
C50 C 0.5612(2) 0.92684(14) 0.33164(14) 0.0301(6) Uani 1 1 d . . .
H50A H 0.5903 0.9212 0.2822 0.036 Uiso 1 1 calc R . .
H50B H 0.6015 0.8889 0.3502 0.036 Uiso 1 1 calc R . .
C76 C -0.0643(2) 0.82450(13) 0.44691(13) 0.0237(5) Uani 1 1 d . . .
C65 C -0.0549(2) 0.90641(14) -0.19545(14) 0.0299(6) Uani 1 1 d . . .
H65 H -0.0555 0.9528 -0.1596 0.036 Uiso 1 1 calc R . .
C58 C 0.1652(2) 0.88212(13) 0.04475(13) 0.0245(5) Uani 1 1 d . . .
C62 C 0.0708(2) 0.80124(13) -0.07072(13) 0.0289(6) Uani 1 1 d . . .
H62 H 0.0420 0.7533 -0.0991 0.035 Uiso 1 1 calc R . .
C91 C 0.1954(2) 0.57566(13) -0.10270(13) 0.0253(6) Uani 1 1 d . . .
C80 C -0.0930(2) 0.73987(13) 0.28573(13) 0.0264(6) Uani 1 1 d . . .
H80 H -0.1677 0.7675 0.2973 0.032 Uiso 1 1 calc R . .
C96 C 0.1366(2) 0.51141(13) -0.14950(13) 0.0282(6) Uani 1 1 d . . .
H96 H 0.0701 0.4870 -0.1326 0.034 Uiso 1 1 calc R . .
C57 C 0.2630(2) 0.85125(13) 0.22641(13) 0.0272(6) Uani 1 1 d . . .
H57 H 0.2472 0.8157 0.2509 0.033 Uiso 1 1 calc R . .
C81 C -0.0603(2) 0.71573(13) 0.21408(13) 0.0272(6) Uani 1 1 d . . .
H81 H -0.1127 0.7270 0.1768 0.033 Uiso 1 1 calc R . .
C84 C 0.0892(2) 0.68183(12) 0.32374(13) 0.0253(6) Uani 1 1 d . . .
H84 H 0.1395 0.6691 0.3609 0.030 Uiso 1 1 calc R . .
C89 C 0.0289(2) 0.60568(13) -0.01041(13) 0.0293(6) Uani 1 1 d . . .
H89 H -0.0363 0.5906 -0.0493 0.035 Uiso 1 1 calc R . .
C87 C 0.2512(2) 0.62779(12) 0.03202(13) 0.0265(6) Uani 1 1 d . . .
H87 H 0.3398 0.6287 0.0227 0.032 Uiso 1 1 calc R . .
C53 C 0.3689(2) 0.96192(13) 0.22218(13) 0.0254(6) Uani 1 1 d . . .
H53 H 0.4251 1.0034 0.2443 0.030 Uiso 1 1 calc R . .
C59 C 0.1547(2) 0.93934(13) 0.01336(13) 0.0266(6) Uani 1 1 d . . .
H59 H 0.1832 0.9874 0.0416 0.032 Uiso 1 1 calc R . .
C69 C -0.0005(3) 0.78110(14) -0.23083(14) 0.0321(6) Uani 1 1 d . . .
H69 H 0.0367 0.7404 -0.2198 0.038 Uiso 1 1 calc R . .
C63 C 0.1223(2) 0.81237(13) -0.00014(14) 0.0291(6) Uani 1 1 d . . .
H63 H 0.1289 0.7718 0.0187 0.035 Uiso 1 1 calc R . .
C66 C -0.1103(3) 0.89775(15) -0.26538(14) 0.0334(6) Uani 1 1 d . . .
H66 H -0.1481 0.9380 -0.2770 0.040 Uiso 1 1 calc R . .
C77 C -0.1098(3) 0.69967(14) 0.44910(14) 0.0311(6) Uani 1 1 d . . .
H77A H -0.1084 0.7227 0.5026 0.037 Uiso 1 1 calc R . .
H77B H -0.0574 0.6558 0.4402 0.037 Uiso 1 1 calc R . .
C90 C -0.0060(2) 0.62884(13) 0.06071(13) 0.0279(6) Uani 1 1 d . . .
H90 H -0.0949 0.6295 0.0698 0.033 Uiso 1 1 calc R . .
C95 C 0.1728(3) 0.48257(15) -0.21960(14) 0.0326(6) Uani 1 1 d . . .
H95 H 0.1326 0.4382 -0.2503 0.039 Uiso 1 1 calc R . .
C68 C -0.0563(3) 0.77284(15) -0.30048(15) 0.0364(7) Uani 1 1 d . . .
H68 H -0.0570 0.7265 -0.3364 0.044 Uiso 1 1 calc R . .
C93 C 0.3271(3) 0.58160(16) -0.20089(15) 0.0383(7) Uani 1 1 d . . .
H93 H 0.3923 0.6060 -0.2187 0.046 Uiso 1 1 calc R . .
C92 C 0.2920(3) 0.61049(14) -0.12948(14) 0.0325(6) Uani 1 1 d . . .
H92 H 0.3341 0.6542 -0.0987 0.039 Uiso 1 1 calc R . .
C94 C 0.2681(3) 0.51831(15) -0.24558(14) 0.0354(7) Uani 1 1 d . . .
H94 H 0.2923 0.4988 -0.2943 0.042 Uiso 1 1 calc R . .
C67 C -0.1105(3) 0.83061(16) -0.31820(15) 0.0361(7) Uani 1 1 d . . .
H67 H -0.1477 0.8246 -0.3662 0.043 Uiso 1 1 calc R . .
C51 C 0.6052(3) 1.00128(14) 0.38135(15) 0.0381(7) Uani 1 1 d . . .
H51A H 0.5634 1.0390 0.3640 0.057 Uiso 1 1 calc R . .
H51B H 0.6991 1.0075 0.3812 0.057 Uiso 1 1 calc R . .
H51C H 0.5819 1.0058 0.4312 0.057 Uiso 1 1 calc R . .
C78 C -0.2474(3) 0.67662(16) 0.41932(15) 0.0440(8) Uani 1 1 d . . .
H78A H -0.3004 0.7197 0.4293 0.066 Uiso 1 1 calc R . .
H78B H -0.2817 0.6419 0.4429 0.066 Uiso 1 1 calc R . .
H78C H -0.2493 0.6533 0.3664 0.066 Uiso 1 1 calc R . .
C70 C 0.2221(2) 0.91568(13) 0.39040(12) 0.0236(5) Uani 1 1 d . . .
C71 C 0.1449(2) 0.86386(13) 0.40784(12) 0.0244(6) Uani 1 1 d . . .
H71 H 0.1810 0.8198 0.4115 0.029 Uiso 1 1 calc R . .
C72 C 0.0157(2) 0.87571(13) 0.41997(12) 0.0220(5) Uani 1 1 d . . .
C74 C 0.0399(2) 0.99271(13) 0.39828(12) 0.0265(6) Uani 1 1 d . . .
H74 H 0.0040 1.0368 0.3948 0.032 Uiso 1 1 calc R . .
C73 C -0.0360(2) 0.94118(13) 0.41614(13) 0.0265(6) Uani 1 1 d . . .
H73 H -0.1236 0.9504 0.4258 0.032 Uiso 1 1 calc R . .
C75 C 0.1693(2) 0.98003(13) 0.38541(13) 0.0268(6) Uani 1 1 d . . .
H75 H 0.2213 1.0155 0.3732 0.032 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
C28 N2 C31 122.7(2) . . ?
C28 N2 C29 120.1(2) . . ?
C31 N2 C29 116.8(2) . . ?
C1 N1 C4 123.9(2) . . ?
C1 N1 C2 116.6(2) . . ?
C4 N1 C2 119.4(2) . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C6 C7 C8 116.1(2) . . ?
C6 C7 C10 121.9(2) . . ?
C8 C7 C10 121.9(2) . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C9 C4 C5 118.9(2) . . ?
C9 C4 N1 121.2(2) . . ?
C5 C4 N1 119.9(2) . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C12 C13 C14 116.5(2) . . ?
C12 C13 C16 121.3(2) . . ?
C14 C13 C16 122.1(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C41 C40 C39 118.1(2) . . ?
C41 C40 C43 121.2(2) . . ?
C39 C40 C43 120.6(2) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C47 C48 C43 121.3(3) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 C28 119.9(2) . . ?
C25 C24 C28 120.2(2) . . ?
O1 C1 N1 121.5(2) . . ?
O1 C1 C22 120.0(2) . . ?
N1 C1 C22 118.4(2) . . ?
C11 C10 C15 116.6(2) . . ?
C11 C10 C7 121.5(2) . . ?
C15 C10 C7 121.9(2) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C4 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C21 C16 C17 116.9(2) . . ?
C21 C16 C13 122.5(2) . . ?
C17 C16 C13 120.7(2) . . ?
C11 C12 C13 122.0(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C33 C34 C35 118.1(2) . . ?
C33 C34 C37 120.1(2) . . ?
C35 C34 C37 121.9(2) . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 117.8(2) . . ?
C38 C37 C34 120.6(2) . . ?
C42 C37 C34 121.6(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C23 C22 C27 119.1(2) . . ?
C23 C22 C1 119.9(2) . . ?
C27 C22 C1 120.3(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C14 C15 C10 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C38 C39 C40 120.7(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C36 C31 C32 119.9(2) . . ?
C36 C31 N2 120.7(2) . . ?
C32 C31 N2 119.3(2) . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 118.0(2) . . ?
C48 C43 C40 120.4(2) . . ?
C44 C43 C40 121.5(2) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N1 C2 C3 111.4(2) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C20 C21 C16 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
O2 C28 N2 122.3(2) . . ?
O2 C28 C24 120.8(2) . . ?
N2 C28 C24 116.8(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
N2 C29 C30 112.1(2) . . ?
N2 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C49 N3 C52 123.2(2) . . ?
C49 N3 C50 117.9(2) . . ?
C52 N3 C50 118.7(2) . . ?
C76 N4 C79 121.22(19) . . ?
C76 N4 C77 118.4(2) . . ?
C79 N4 C77 118.03(19) . . ?
C60 C61 C62 116.6(2) . . ?
C60 C61 C64 120.9(2) . . ?
C62 C61 C64 122.5(2) . . ?
C56 C55 C54 117.2(2) . . ?
C56 C55 C58 121.5(2) . . ?
C54 C55 C58 121.3(2) . . ?
C84 C83 C82 121.3(2) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C87 C86 C85 121.2(2) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C59 C60 C61 121.9(2) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C90 C85 C86 117.3(2) . . ?
C90 C85 C82 121.1(2) . . ?
C86 C85 C82 121.6(2) . . ?
C84 C79 C80 119.6(2) . . ?
C84 C79 N4 121.3(2) . . ?
C80 C79 N4 119.1(2) . . ?
C69 C64 C65 117.4(2) . . ?
C69 C64 C61 122.3(2) . . ?
C65 C64 C61 120.3(2) . . ?
C53 C54 C55 121.4(2) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C87 C88 C89 117.6(2) . . ?
C87 C88 C91 121.6(2) . . ?
C89 C88 C91 120.7(2) . . ?
C57 C52 C53 118.8(2) . . ?
C57 C52 N3 120.6(2) . . ?
C53 C52 N3 120.5(2) . . ?
C57 C56 C55 121.8(2) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
O3 C49 N3 121.8(2) . . ?
O3 C49 C70 120.0(2) . . ?
N3 C49 C70 118.1(2) . . ?
C81 C82 C83 118.1(2) . . ?
C81 C82 C85 121.0(2) . . ?
C83 C82 C85 120.8(2) . . ?
N3 C50 C51 112.0(2) . . ?
N3 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
N3 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
O4 C76 N4 122.2(2) . . ?
O4 C76 C72 120.6(2) . . ?
N4 C76 C72 117.0(2) . . ?
C66 C65 C64 121.3(3) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C59 C58 C63 116.3(2) . . ?
C59 C58 C55 121.9(2) . . ?
C63 C58 C55 121.7(2) . . ?
C63 C62 C61 121.7(2) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C96 C91 C92 117.9(2) . . ?
C96 C91 C88 120.4(2) . . ?
C92 C91 C88 121.6(2) . . ?
C81 C80 C79 120.5(2) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C95 C96 C91 121.4(2) . . ?
C95 C96 H96 119.3 . . ?
C91 C96 H96 119.3 . . ?
C56 C57 C52 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C80 C81 C82 120.8(2) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C79 C84 C83 119.7(2) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C90 C89 C88 121.2(2) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C86 C87 C88 121.2(2) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C60 C59 C58 121.7(2) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C68 C69 C64 121.0(3) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C62 C63 C58 121.8(2) . . ?
C62 C63 H63 119.1 . . ?
C58 C63 H63 119.1 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
N4 C77 C78 112.3(2) . . ?
N4 C77 H77A 109.1 . . ?
C78 C77 H77A 109.1 . . ?
N4 C77 H77B 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C89 C90 C85 121.3(2) . . ?
C89 C90 H90 119.3 . . ?
C85 C90 H90 119.3 . . ?
C96 C95 C94 119.9(3) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C67 C68 C69 121.0(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C94 C93 C92 120.4(3) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C92 C91 120.5(2) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C93 C94 C95 119.9(3) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C68 C67 C66 119.3(2) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C70 C71 119.5(2) . . ?
C75 C70 C49 120.5(2) . . ?
C71 C70 C49 119.7(2) . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C73 119.4(2) . . ?
C71 C72 C76 121.2(2) . . ?
C73 C72 C76 118.9(2) . . ?
C73 C74 C75 120.1(2) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C73 C72 120.1(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C70 C75 C74 120.1(2) . . ?
C70 C75 H75 120.0 . . ?
C74 C75 H75 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
O1 C1 1.233(3) . ?
O2 C28 1.236(3) . ?
N2 C28 1.359(3) . ?
N2 C31 1.439(3) . ?
N2 C29 1.468(3) . ?
N1 C1 1.374(3) . ?
N1 C4 1.426(3) . ?
N1 C2 1.484(3) . ?
C38 C39 1.386(3) . ?
C38 C37 1.394(3) . ?
C38 H38 0.9500 . ?
C7 C6 1.397(3) . ?
C7 C8 1.404(3) . ?
C7 C10 1.486(3) . ?
C33 C32 1.387(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C4 C9 1.388(3) . ?
C4 C5 1.390(3) . ?
C32 C31 1.386(3) . ?
C32 H32 0.9500 . ?
C13 C12 1.397(3) . ?
C13 C14 1.398(3) . ?
C13 C16 1.491(3) . ?
C17 C18 1.382(4) . ?
C17 C16 1.402(3) . ?
C17 H17 0.9500 . ?
C40 C41 1.394(3) . ?
C40 C39 1.395(3) . ?
C40 C43 1.481(3) . ?
C23 C22 1.385(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C48 C47 1.382(3) . ?
C48 C43 1.395(4) . ?
C48 H48 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C28 1.495(3) . ?
C1 C22 1.492(4) . ?
C10 C11 1.390(3) . ?
C10 C15 1.400(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C34 1.399(3) . ?
C35 H35 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C16 C21 1.394(4) . ?
C12 H12 0.9500 . ?
C34 C37 1.479(3) . ?
C6 C5 1.379(3) . ?
C6 H6 0.9500 . ?
C36 C31 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C42 1.399(3) . ?
C5 H5 0.9500 . ?
C22 C27 1.394(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C39 H39 0.9500 . ?
C42 C41 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C41 H41 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C46 C45 1.376(4) . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C26 C27 1.377(4) . ?
C26 C25 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C25 H25 0.9500 . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C47 H47 0.9500 . ?
C21 C20 1.377(4) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C29 C30 1.504(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C76 1.229(3) . ?
O3 C49 1.229(3) . ?
N3 C49 1.359(3) . ?
N3 C52 1.433(3) . ?
N3 C50 1.476(3) . ?
N4 C76 1.362(3) . ?
N4 C79 1.432(3) . ?
N4 C77 1.478(3) . ?
C61 C60 1.396(3) . ?
C61 C62 1.399(3) . ?
C61 C64 1.483(3) . ?
C55 C56 1.392(3) . ?
C55 C54 1.397(3) . ?
C55 C58 1.487(3) . ?
C83 C84 1.385(3) . ?
C83 C82 1.401(3) . ?
C83 H83 0.9500 . ?
C86 C87 1.384(3) . ?
C86 C85 1.402(3) . ?
C86 H86 0.9500 . ?
C60 C59 1.379(3) . ?
C60 H60 0.9500 . ?
C85 C90 1.396(3) . ?
C85 C82 1.479(3) . ?
C79 C84 1.383(3) . ?
C79 C80 1.392(3) . ?
C64 C69 1.392(4) . ?
C64 C65 1.399(3) . ?
C54 C53 1.377(3) . ?
C54 H54 0.9500 . ?
C88 C87 1.390(3) . ?
C88 C89 1.400(3) . ?
C88 C91 1.481(3) . ?
C52 C57 1.386(3) . ?
C52 C53 1.392(3) . ?
C56 C57 1.379(3) . ?
C56 H56 0.9500 . ?
C49 C70 1.498(4) . ?
C82 C81 1.390(3) . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C76 C72 1.495(3) . ?
C65 C66 1.388(3) . ?
C65 H65 0.9500 . ?
C58 C59 1.400(3) . ?
C58 C63 1.406(3) . ?
C62 C63 1.379(3) . ?
C62 H62 0.9500 . ?
C91 C96 1.394(3) . ?
C91 C92 1.397(3) . ?
C80 C81 1.381(3) . ?
C80 H80 0.9500 . ?
C96 C95 1.374(3) . ?
C96 H96 0.9500 . ?
C57 H57 0.9500 . ?
C81 H81 0.9500 . ?
C84 H84 0.9500 . ?
C89 C90 1.379(3) . ?
C89 H89 0.9500 . ?
C87 H87 0.9500 . ?
C53 H53 0.9500 . ?
C59 H59 0.9500 . ?
C69 C68 1.386(4) . ?
C69 H69 0.9500 . ?
C63 H63 0.9500 . ?
C66 C67 1.383(4) . ?
C66 H66 0.9500 . ?
C77 C78 1.513(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C90 H90 0.9500 . ?
C95 C94 1.389(4) . ?
C95 H95 0.9500 . ?
C68 C67 1.372(4) . ?
C68 H68 0.9500 . ?
C93 C94 1.368(4) . ?
C93 C92 1.392(4) . ?
C93 H93 0.9500 . ?
C92 H92 0.9500 . ?
C94 H94 0.9500 . ?
C67 H67 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C70 C75 1.386(3) . ?
C70 C71 1.390(3) . ?
C71 C72 1.389(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(3) . ?
C74 C73 1.383(3) . ?
C74 C75 1.396(4) . ?
C74 H74 0.9500 . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
