#------------------------------------------------------------------------------
#$Date: 2018-01-26 11:30:02 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204573.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_7204573
loop_
_publ_author_name
'Guo, Fang'
'Guo, Wen Sheng'
'Toda, Fumio'
_publ_section_title
;
 Supramolecular stereoisomer -- the conformational isomer of
 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol in the different inclusion
 compounds
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              45
_journal_paper_doi               10.1039/b211416j
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C70 H56 O5'
_chemical_formula_weight         977.14
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                100.572(11)
_cell_angle_beta                 104.897(11)
_cell_angle_gamma                113.581(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9719(15)
_cell_length_b                   15.119(2)
_cell_length_c                   16.799(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2761.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.661
_diffrn_measured_fraction_theta_max 0.661
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+0.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                4068
_reflns_number_total             6413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211416j.txt
_cod_data_source_block           gws04
_cod_depositor_comments
;

2017-12-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         488.57
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2761.4(7)
_cod_original_formula_sum        'C35 H28 O2.50'
_cod_database_code               7204573
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
C27A C 0.7421(5) -0.0092(3) -0.2252(3) 0.0925(16) Uani 1 1 d . . .
H27A H 0.7664 -0.0493 -0.1976 0.111 Uiso 1 1 calc R . .
C28A C 0.6830(4) -0.0447(3) -0.3130(3) 0.0859(15) Uani 1 1 d . . .
H28A H 0.6672 -0.1086 -0.3455 0.103 Uiso 1 1 calc R . .
C29A C 0.6480(4) 0.0140(3) -0.3520(3) 0.0914(15) Uani 1 1 d . . .
H29A H 0.6077 -0.0095 -0.4120 0.110 Uiso 1 1 calc R . .
C30A C 0.6714(4) 0.1086(3) -0.3039(2) 0.0778(14) Uani 1 1 d . . .
H30A H 0.6455 0.1477 -0.3321 0.093 Uiso 1 1 calc R . .
C1B C 0.0750(4) 0.3504(2) 0.71528(19) 0.0427(11) Uani 1 1 d . . .
C2B C 0.1206(3) 0.4215(2) 0.66755(19) 0.0473(10) Uani 1 1 d . . .
C3B C 0.1541(3) 0.4804(2) 0.6300(2) 0.0501(10) Uani 1 1 d . . .
C4B C 0.1968(3) 0.5499(2) 0.5889(2) 0.0504(10) Uani 1 1 d . . .
C5B C 0.2355(3) 0.6113(2) 0.55449(19) 0.0500(10) Uani 1 1 d . . .
C6B C 0.2862(4) 0.6879(2) 0.51216(17) 0.0453(12) Uani 1 1 d . . .
C7B C 0.1569(4) 0.4009(2) 0.8115(2) 0.0438(10) Uani 1 1 d . . .
C8B C 0.2596(5) 0.3930(4) 0.8408(3) 0.0989(18) Uani 1 1 d . . .
H8BA H 0.2797 0.3565 0.8021 0.119 Uiso 1 1 calc R . .
C9B C 0.3344(5) 0.4383(5) 0.9272(3) 0.130(2) Uani 1 1 d . . .
H9BA H 0.4035 0.4309 0.9462 0.156 Uiso 1 1 calc R . .
C10B C 0.3091(5) 0.4934(4) 0.9850(3) 0.0982(19) Uani 1 1 d . . .
H10A H 0.3610 0.5252 1.0430 0.118 Uiso 1 1 calc R . .
C11B C 0.2081(5) 0.5010(4) 0.9569(3) 0.0951(17) Uani 1 1 d . . .
H11A H 0.1885 0.5373 0.9962 0.114 Uiso 1 1 calc R . .
C12B C 0.1315(4) 0.4558(3) 0.8702(2) 0.0760(14) Uani 1 1 d . . .
H12A H 0.0622 0.4631 0.8519 0.091 Uiso 1 1 calc R . .
C13B C 0.0683(3) 0.2479(2) 0.67731(19) 0.0460(10) Uani 1 1 d . . .
C14B C 0.1305(4) 0.2340(3) 0.6272(2) 0.0678(13) Uani 1 1 d . . .
H14A H 0.1759 0.2882 0.6113 0.081 Uiso 1 1 calc R . .
C15B C 0.1286(4) 0.1407(3) 0.5988(3) 0.0868(15) Uani 1 1 d . . .
H15A H 0.1741 0.1335 0.5659 0.104 Uiso 1 1 calc R . .
C16B C 0.0600(5) 0.0608(3) 0.6194(3) 0.0914(17) Uani 1 1 d . . .
H16A H 0.0584 -0.0018 0.6011 0.110 Uiso 1 1 calc R . .
C17B C -0.0063(5) 0.0725(3) 0.6669(4) 0.109(2) Uani 1 1 d . . .
H17A H -0.0549 0.0171 0.6800 0.131 Uiso 1 1 calc R . .
C18B C -0.0029(4) 0.1653(3) 0.6960(3) 0.0848(15) Uani 1 1 d . . .
H18A H -0.0491 0.1720 0.7286 0.102 Uiso 1 1 calc R . .
C19B C 0.2958(3) 0.7895(2) 0.56056(19) 0.0489(10) Uani 1 1 d . . .
C20B C 0.3514(4) 0.8298(3) 0.6492(2) 0.0779(14) Uani 1 1 d . . .
H20A H 0.3807 0.7944 0.6803 0.093 Uiso 1 1 calc R . .
C21B C 0.3644(5) 0.9233(3) 0.6932(3) 0.0957(16) Uani 1 1 d . . .
H21A H 0.4016 0.9496 0.7535 0.115 Uiso 1 1 calc R . .
C22B C 0.3235(5) 0.9766(3) 0.6491(3) 0.0905(16) Uani 1 1 d . . .
H22A H 0.3332 1.0394 0.6788 0.109 Uiso 1 1 calc R . .
C23B C 0.2686(5) 0.9375(3) 0.5618(3) 0.0929(16) Uani 1 1 d . . .
H23A H 0.2396 0.9735 0.5314 0.112 Uiso 1 1 calc R . .
C24B C 0.2546(4) 0.8442(3) 0.5167(2) 0.0716(13) Uani 1 1 d . . .
H24A H 0.2172 0.8187 0.4563 0.086 Uiso 1 1 calc R . .
C25B C 0.4074(4) 0.7006(2) 0.50970(18) 0.0425(11) Uani 1 1 d . . .
C26B C 0.4673(5) 0.6552(3) 0.5503(2) 0.0678(14) Uani 1 1 d . . .
H26A H 0.4342 0.6153 0.5822 0.081 Uiso 1 1 calc R . .
C27B C 0.5762(5) 0.6679(3) 0.5447(3) 0.0811(16) Uani 1 1 d . . .
H27B H 0.6158 0.6366 0.5729 0.097 Uiso 1 1 calc R . .
C28B C 0.6266(4) 0.7259(3) 0.4982(3) 0.0712(13) Uani 1 1 d . . .
H28B H 0.6996 0.7339 0.4939 0.085 Uiso 1 1 calc R . .
C29B C 0.5670(5) 0.7722(3) 0.4581(2) 0.0704(15) Uani 1 1 d . . .
H29B H 0.6002 0.8123 0.4263 0.085 Uiso 1 1 calc R . .
C30B C 0.4591(5) 0.7600(3) 0.4641(2) 0.0602(13) Uani 1 1 d . . .
H30B H 0.4203 0.7924 0.4368 0.072 Uiso 1 1 calc R . .
C1 C 0.2647(12) 0.9326(7) 0.9265(8) 0.155(3) Uani 1 1 d . . .
C2 C 0.1775(9) 0.9349(10) 0.8679(7) 0.227(6) Uani 1 1 d . . .
H2A H 0.1419 0.8885 0.8119 0.272 Uiso 1 1 calc R . .
C3 C 0.1372(9) 1.0066(11) 0.8888(7) 0.299(8) Uani 1 1 d . . .
H3A H 0.0732 1.0062 0.8478 0.358 Uiso 1 1 calc R . .
C4 C 0.1924(9) 1.0752(8) 0.9685(6) 0.182(4) Uani 1 1 d . . .
C5 C 0.2842(10) 1.0749(6) 1.0263(5) 0.156(3) Uani 1 1 d . . .
H5A H 0.3213 1.1228 1.0816 0.187 Uiso 1 1 calc R . .
C6 C 0.3257(8) 1.0071(8) 1.0071(6) 0.158(3) Uani 1 1 d . . .
H6A H 0.3931 1.0108 1.0472 0.190 Uiso 1 1 calc R . .
C7 C 0.3258(9) 0.8601(10) 0.9124(6) 0.202(5) Uani 1 1 d . . .
H7A H 0.4033 0.8788 0.9496 0.242 Uiso 1 1 calc R . .
C8 C 0.2755(9) 0.7896(8) 0.8593(5) 0.193(5) Uani 1 1 d . . .
H8A H 0.1977 0.7708 0.8227 0.231 Uiso 1 1 calc R . .
C9 C 0.3387(9) 0.7136(6) 0.8428(5) 0.193(4) Uani 1 1 d . . .
H9A H 0.2817 0.6527 0.7947 0.290 Uiso 1 1 calc R . .
H9B H 0.3610 0.6957 0.8942 0.290 Uiso 1 1 calc R . .
H9C H 0.4094 0.7488 0.8301 0.290 Uiso 1 1 calc R . .
C10 C 0.0665(10) 1.1503(11) 0.9457(10) 0.434(15) Uani 1 1 d . . .
H10B H 0.0556 1.2051 0.9744 0.650 Uiso 1 1 calc R . .
H10C H -0.0041 1.0866 0.9318 0.650 Uiso 1 1 calc R . .
H10D H 0.0786 1.1594 0.8932 0.650 Uiso 1 1 calc R . .
O1 O 0.1638(7) 1.1499(6) 0.9988(5) 0.262(4) Uani 1 1 d . . .
O1A O 1.1903(2) 0.52627(15) 0.28108(12) 0.0557(7) Uani 1 1 d . . .
H1AA H 1.1899 0.5584 0.2467 0.084 Uiso 1 1 calc R . .
O2A O 0.7981(2) 0.32317(15) -0.20890(13) 0.0532(7) Uani 1 1 d . . .
H2AA H 0.8447 0.3115 -0.2286 0.080 Uiso 1 1 calc R . .
O1B O -0.0429(3) 0.33589(16) 0.71024(13) 0.0512(8) Uani 1 1 d . . .
H1BA H -0.0766 0.3420 0.6646 0.077 Uiso 1 1 calc R . .
O2B O 0.2013(2) 0.65423(15) 0.42518(12) 0.0518(7) Uani 1 1 d . . .
H2BA H 0.2149 0.6166 0.3924 0.078 Uiso 1 1 calc R . .
C1A C 1.1716(4) 0.4267(2) 0.23742(17) 0.0481(12) Uani 1 1 d . . .
C2A C 1.0774(3) 0.3880(2) 0.1492(2) 0.0535(11) Uani 1 1 d . . .
C3A C 1.0025(3) 0.3574(3) 0.0782(2) 0.0551(11) Uani 1 1 d . . .
C4A C 0.9164(3) 0.3211(2) -0.0041(2) 0.0525(10) Uani 1 1 d . . .
C5A C 0.8425(3) 0.2895(2) -0.0757(2) 0.0489(10) Uani 1 1 d . . .
C6A C 0.7530(4) 0.2517(2) -0.16510(17) 0.0406(11) Uani 1 1 d . . .
C7A C 1.1189(4) 0.3588(2) 0.2898(2) 0.0502(11) Uani 1 1 d . . .
C8A C 1.1382(4) 0.2761(3) 0.2929(3) 0.0766(13) Uani 1 1 d . . .
H8AA H 1.1844 0.2611 0.2640 0.092 Uiso 1 1 calc R . .
C9A C 1.0881(5) 0.2151(4) 0.3397(4) 0.1011(19) Uani 1 1 d . . .
H9AA H 1.1008 0.1590 0.3414 0.121 Uiso 1 1 calc R . .
C10A C 1.0218(6) 0.2360(4) 0.3825(4) 0.102(2) Uani 1 1 d . . .
H10E H 0.9899 0.1948 0.4139 0.123 Uiso 1 1 calc R . .
C11A C 1.0014(5) 0.3165(4) 0.3801(3) 0.0965(16) Uani 1 1 d . . .
H11B H 0.9554 0.3308 0.4097 0.116 Uiso 1 1 calc R . .
C12A C 1.0497(4) 0.3778(3) 0.3331(3) 0.0751(14) Uani 1 1 d . . .
H12B H 1.0347 0.4327 0.3310 0.090 Uiso 1 1 calc R . .
C13A C 1.2897(4) 0.4322(2) 0.2341(2) 0.0491(12) Uani 1 1 d . . .
C14A C 1.2970(6) 0.3772(4) 0.1628(3) 0.0924(18) Uani 1 1 d . . .
H14B H 1.2277 0.3362 0.1133 0.111 Uiso 1 1 calc R . .
C15A C 1.4047(7) 0.3823(5) 0.1641(3) 0.109(2) Uani 1 1 d . . .
H15B H 1.4077 0.3440 0.1156 0.131 Uiso 1 1 calc R . .
C16A C 1.5086(5) 0.4429(4) 0.2357(4) 0.0935(16) Uani 1 1 d . . .
H16B H 1.5820 0.4465 0.2362 0.112 Uiso 1 1 calc R . .
C17A C 1.5012(6) 0.4976(3) 0.3059(3) 0.0790(16) Uani 1 1 d . . .
H17B H 1.5709 0.5389 0.3552 0.095 Uiso 1 1 calc R . .
C18A C 1.3937(5) 0.4932(3) 0.3059(2) 0.0604(13) Uani 1 1 d . . .
H18B H 1.3911 0.5317 0.3547 0.072 Uiso 1 1 calc R . .
C19A C 0.6345(4) 0.2463(2) -0.16346(18) 0.0426(11) Uani 1 1 d . . .
C20A C 0.5805(5) 0.1953(3) -0.1143(3) 0.0798(15) Uani 1 1 d . . .
H20B H 0.6192 0.1676 -0.0801 0.096 Uiso 1 1 calc R . .
C21A C 0.4702(6) 0.1841(4) -0.1146(3) 0.0926(17) Uani 1 1 d . . .
H21B H 0.4347 0.1481 -0.0813 0.111 Uiso 1 1 calc R . .
C22A C 0.4110(4) 0.2254(3) -0.1634(3) 0.0761(13) Uani 1 1 d . . .
H22B H 0.3367 0.2187 -0.1629 0.091 Uiso 1 1 calc R . .
C23A C 0.4652(6) 0.2764(3) -0.2125(3) 0.0762(15) Uani 1 1 d . . .
H23B H 0.4268 0.3044 -0.2464 0.091 Uiso 1 1 calc R . .
C24A C 0.5752(5) 0.2871(3) -0.2125(2) 0.0606(13) Uani 1 1 d . . .
H24B H 0.6104 0.3226 -0.2462 0.073 Uiso 1 1 calc R . .
C25A C 0.7317(3) 0.1466(2) -0.21555(19) 0.0463(10) Uani 1 1 d . . .
C26A C 0.7664(4) 0.0868(3) -0.1762(2) 0.0733(13) Uani 1 1 d . . .
H26B H 0.8066 0.1101 -0.1162 0.088 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'
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
C28A C27A C26A 120.6(4) . . ?
C29A C28A C27A 119.0(4) . . ?
C28A C29A C30A 120.5(4) . . ?
C25A C30A C29A 121.6(4) . . ?
O1B C1B C2B 108.7(3) . . ?
O1B C1B C13B 109.6(3) . . ?
C2B C1B C13B 111.5(3) . . ?
O1B C1B C7B 106.8(3) . . ?
C2B C1B C7B 108.5(3) . . ?
C13B C1B C7B 111.7(3) . . ?
C3B C2B C1B 177.2(4) . . ?
C2B C3B C4B 178.0(4) . . ?
C5B C4B C3B 178.9(4) . . ?
C4B C5B C6B 178.8(4) . . ?
O2B C6B C5B 108.0(3) . . ?
O2B C6B C25B 109.8(3) . . ?
C5B C6B C25B 111.7(3) . . ?
O2B C6B C19B 106.9(3) . . ?
C5B C6B C19B 108.7(3) . . ?
C25B C6B C19B 111.6(3) . . ?
C8B C7B C12B 117.7(4) . . ?
C8B C7B C1B 120.1(3) . . ?
C12B C7B C1B 122.2(4) . . ?
C7B C8B C9B 120.7(4) . . ?
C10B C9B C8B 121.2(5) . . ?
C11B C10B C9B 118.4(5) . . ?
C10B C11B C12B 121.2(5) . . ?
C7B C12B C11B 120.7(4) . . ?
C14B C13B C18B 117.9(3) . . ?
C14B C13B C1B 123.6(3) . . ?
C18B C13B C1B 118.6(4) . . ?
C13B C14B C15B 121.8(4) . . ?
C16B C15B C14B 119.5(4) . . ?
C17B C16B C15B 119.4(4) . . ?
C16B C17B C18B 121.0(4) . . ?
C17B C18B C13B 120.4(4) . . ?
C20B C19B C24B 118.3(3) . . ?
C20B C19B C6B 120.0(3) . . ?
C24B C19B C6B 121.7(3) . . ?
C19B C20B C21B 120.3(4) . . ?
C22B C21B C20B 120.8(4) . . ?
C23B C22B C21B 119.2(4) . . ?
C22B C23B C24B 120.9(4) . . ?
C19B C24B C23B 120.4(4) . . ?
C26B C25B C30B 118.3(5) . . ?
C26B C25B C6B 123.2(3) . . ?
C30B C25B C6B 118.5(4) . . ?
C25B C26B C27B 120.8(4) . . ?
C28B C27B C26B 120.8(4) . . ?
C27B C28B C29B 118.5(5) . . ?
C30B C29B C28B 120.7(4) . . ?
C25B C30B C29B 121.0(4) . . ?
C2 C1 C6 119.9(10) . . ?
C2 C1 C7 127.1(11) . . ?
C6 C1 C7 112.4(11) . . ?
C1 C2 C3 120.7(10) . . ?
C4 C3 C2 118.9(10) . . ?
C5 C4 C3 119.7(11) . . ?
C5 C4 O1 114.4(9) . . ?
C3 C4 O1 125.9(11) . . ?
C4 C5 C6 122.3(9) . . ?
C5 C6 C1 118.0(9) . . ?
C8 C7 C1 118.8(13) . . ?
C7 C8 C9 119.4(13) . . ?
C10 O1 C4 117.5(8) . . ?
O1A C1A C2A 107.9(3) . . ?
O1A C1A C13A 110.3(3) . . ?
C2A C1A C13A 112.4(3) . . ?
O1A C1A C7A 105.2(3) . . ?
C2A C1A C7A 107.7(3) . . ?
C13A C1A C7A 112.9(3) . . ?
C3A C2A C1A 179.4(5) . . ?
C2A C3A C4A 179.3(4) . . ?
C5A C4A C3A 179.3(4) . . ?
C4A C5A C6A 178.8(4) . . ?
O2A C6A C5A 108.4(3) . . ?
O2A C6A C19A 107.0(3) . . ?
C5A C6A C19A 110.8(3) . . ?
O2A C6A C25A 109.5(3) . . ?
C5A C6A C25A 111.0(3) . . ?
C19A C6A C25A 109.9(3) . . ?
C12A C7A C8A 118.2(4) . . ?
C12A C7A C1A 121.1(3) . . ?
C8A C7A C1A 120.7(4) . . ?
C7A C8A C9A 119.6(5) . . ?
C10A C9A C8A 121.1(5) . . ?
C11A C10A C9A 120.3(5) . . ?
C10A C11A C12A 119.4(5) . . ?
C7A C12A C11A 121.3(4) . . ?
C18A C13A C14A 118.4(5) . . ?
C18A C13A C1A 118.7(4) . . ?
C14A C13A C1A 122.8(4) . . ?
C15A C14A C13A 120.6(5) . . ?
C14A C15A C16A 121.2(5) . . ?
C17A C16A C15A 118.1(6) . . ?
C18A C17A C16A 121.5(5) . . ?
C17A C18A C13A 120.2(4) . . ?
C20A C19A C24A 117.8(5) . . ?
C20A C19A C6A 119.3(4) . . ?
C24A C19A C6A 122.8(3) . . ?
C19A C20A C21A 121.1(4) . . ?
C20A C21A C22A 121.1(4) . . ?
C23A C22A C21A 117.7(5) . . ?
C24A C23A C22A 121.2(4) . . ?
C23A C24A C19A 121.1(4) . . ?
C26A C25A C30A 117.7(3) . . ?
C26A C25A C6A 123.0(3) . . ?
C30A C25A C6A 119.3(3) . . ?
C25A C26A C27A 120.5(3) . . ?
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
C27A C28A 1.360(6) . ?
C27A C26A 1.395(5) . ?
C28A C29A 1.344(6) . ?
C29A C30A 1.376(5) . ?
C30A C25A 1.369(4) . ?
C1B O1B 1.433(4) . ?
C1B C2B 1.483(4) . ?
C1B C13B 1.522(5) . ?
C1B C7B 1.530(4) . ?
C2B C3B 1.190(4) . ?
C3B C4B 1.373(4) . ?
C4B C5B 1.192(4) . ?
C5B C6B 1.487(4) . ?
C6B O2B 1.434(4) . ?
C6B C25B 1.519(5) . ?
C6B C19B 1.540(5) . ?
C7B C8B 1.358(5) . ?
C7B C12B 1.361(5) . ?
C8B C9B 1.377(6) . ?
C9B C10B 1.352(7) . ?
C10B C11B 1.333(6) . ?
C11B C12B 1.387(6) . ?
C13B C14B 1.350(5) . ?
C13B C18B 1.372(5) . ?
C14B C15B 1.391(5) . ?
C15B C16B 1.350(6) . ?
C16B C17B 1.354(6) . ?
C17B C18B 1.377(6) . ?
C19B C20B 1.369(4) . ?
C19B C24B 1.375(5) . ?
C20B C21B 1.392(6) . ?
C21B C22B 1.355(6) . ?
C22B C23B 1.347(6) . ?
C23B C24B 1.389(5) . ?
C25B C26B 1.366(5) . ?
C25B C30B 1.370(5) . ?
C26B C27B 1.379(6) . ?
C27B C28B 1.364(6) . ?
C28B C29B 1.372(6) . ?
C29B C30B 1.370(5) . ?
C1 C2 1.312(11) . ?
C1 C6 1.380(11) . ?
C1 C7 1.607(14) . ?
C2 C3 1.408(12) . ?
C3 C4 1.335(11) . ?
C4 C5 1.331(10) . ?
C4 O1 1.376(10) . ?
C5 C6 1.362(10) . ?
C7 C8 1.074(10) . ?
C8 C9 1.679(13) . ?
C10 O1 1.348(10) . ?
O1A C1A 1.441(4) . ?
O2A C6A 1.435(3) . ?
C1A C2A 1.486(4) . ?
C1A C13A 1.517(5) . ?
C1A C7A 1.541(5) . ?
C2A C3A 1.193(4) . ?
C3A C4A 1.378(5) . ?
C4A C5A 1.194(4) . ?
C5A C6A 1.479(4) . ?
C6A C19A 1.514(5) . ?
C6A C25A 1.534(4) . ?
C7A C12A 1.372(5) . ?
C7A C8A 1.378(5) . ?
C8A C9A 1.393(6) . ?
C9A C10A 1.345(7) . ?
C10A C11A 1.351(7) . ?
C11A C12A 1.391(6) . ?
C13A C18A 1.373(5) . ?
C13A C14A 1.374(6) . ?
C14A C15A 1.362(6) . ?
C15A C16A 1.369(7) . ?
C16A C17A 1.360(7) . ?
C17A C18A 1.370(6) . ?
C19A C20A 1.366(5) . ?
C19A C24A 1.376(5) . ?
C20A C21A 1.371(6) . ?
C21A C22A 1.377(6) . ?
C22A C23A 1.366(6) . ?
C23A C24A 1.370(5) . ?
C25A C26A 1.360(5) . ?
