#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/30/7213066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213066
loop_
_publ_author_name
'Mori, Akira'
'Yan, Yong Zhe'
'Kato, Nobuo'
'Takeshita, Hitoshi'
'Nozoe, Tetsuo'
_publ_section_title
;
 Thermal cycloaddition reactions of azulene-1,5-quinones and
 azulene-1,7-quinones with cyclic dienes and cycloheptatriene
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2129
_journal_paper_doi               10.1039/a902493j
_journal_year                    1999
_chemical_formula_moiety         'C50 H33 Br O4, C6 H6, 0.5(C6 H6), 0.5(C6 H6)'
_chemical_formula_sum            'C62 H45 Br O4'
_chemical_formula_weight         933.94
_chemical_melting_point          99
_chemical_name_systematic
; 
(5_a,7b_a,8_a,13_a,13a_a,16a_a,17_a)-7b-Bromo-
7b,8,13,13a,16a,17-hexahydro-5,8,13,17-tetraphenyl-5,17:8,13-
diepoxynaphth[2',3'-2,3]azuleno[5,6-c][2]benzoxepin-
14(5H)-one 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.276(4)
_cell_length_b                   16.196(3)
_cell_length_c                   24.731(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      22
_cell_volume                     9712(3)
_computing_cell_refinement       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
; SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo, 
Guagliardi & Polidori, 1994) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Enraf-Nonius FR590'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8470
_diffrn_reflns_theta_max         65.03
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; empirical via ψ scans (North, Phillips, & Mathews, 1968).
Relative values of T max and T min are 0.9991 and 0.7747, respectively.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .234
_refine_diff_density_min         -.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+9.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6800
_reflns_number_total             8254
_reflns_threshold_expression     >2_s(I)
_cod_data_source_file            902493jsup1.cif
_cod_data_source_block           8
_cod_original_cell_volume        9712(2)
_cod_database_code               7213066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Br1 Br 0.640901(13) 0.05514(2) 0.659099(12) 0.06629(13) Uani 1 1 d .
O6 O 0.79437(7) -0.10892(11) 0.60260(7) 0.0517(4) Uani 1 1 d .
O1 O 0.80542(7) -0.15902(10) 0.51995(7) 0.0481(4) Uani 1 1 d .
O2 O 0.61132(7) 0.21053(11) 0.56427(8) 0.0505(4) Uani 1 1 d .
O3 O 0.53068(7) -0.00750(14) 0.44974(8) 0.0626(5) Uani 1 1 d .
C1 C 0.82362(12) 0.05275(17) 0.47973(14) 0.0609(7) Uani 1 1 d .
H1 H 0.8009 0.0657 0.4413 0.073 Uiso 1 1 calc R
C2 C 0.86378(14) 0.1070(2) 0.51387(18) 0.0782(9) Uani 1 1 d .
H2 H 0.8682 0.1573 0.4981 0.094 Uiso 1 1 calc R
C3 C 0.89787(15) 0.0879(2) 0.57160(18) 0.0837(11) Uani 1 1 d .
H3 H 0.9243 0.1256 0.5937 0.100 Uiso 1 1 calc R
C4 C 0.89260(13) 0.01355(19) 0.59598(15) 0.0709(9) Uani 1 1 d .
H4 H 0.9153 0.0002 0.6343 0.085 Uiso 1 1 calc R
C4a C 0.85249(11) -0.04041(16) 0.56157(12) 0.0526(6) Uani 1 1 d .
C5 C 0.83415(10) -0.12301(15) 0.57581(10) 0.0492(6) Uani 1 1 d .
C6a C 0.74735(10) -0.06960(14) 0.56801(10) 0.0442(5) Uani 1 1 d .
C7 C 0.71688(10) -0.03145(15) 0.59335(10) 0.0454(6) Uani 1 1 d .
H7 H 0.7316 -0.0250 0.6338 0.054 Uiso 1 1 calc R
C7a C 0.66247(10) -0.00010(15) 0.56061(10) 0.0435(5) Uani 1 1 d .
C7b C 0.63792(10) 0.07289(15) 0.57928(10) 0.0437(5) Uani 1 1 d .
C8 C 0.66057(9) 0.16251(15) 0.57451(10) 0.0427(5) Uani 1 1 d .
C8a C 0.66374(9) 0.16523(14) 0.51430(10) 0.0412(5) Uani 1 1 d .
C9 C 0.70653(10) 0.16470(15) 0.49513(11) 0.0463(5) Uani 1 1 d .
H9 H 0.7430 0.1609 0.5214 0.056 Uiso 1 1 calc R
C10 C 0.69312(11) 0.17008(17) 0.43507(12) 0.0553(6) Uani 1 1 d .
H10 H 0.7212 0.1709 0.4210 0.066 Uiso 1 1 calc R
C11 C 0.63899(12) 0.17417(19) 0.39595(12) 0.0599(7) Uani 1 1 d .
H11 H 0.6312 0.1771 0.3560 0.072 Uiso 1 1 calc R
C12 C 0.59613(11) 0.17393(18) 0.41519(11) 0.0547(6) Uani 1 1 d .
H12 H 0.5596 0.1762 0.3889 0.066 Uiso 1 1 calc R
C12a C 0.60934(10) 0.17025(15) 0.47459(11) 0.0452(5) Uani 1 1 d .
C13 C 0.57465(10) 0.16881(17) 0.51158(11) 0.0497(6) Uani 1 1 d .
C13a C 0.57757(10) 0.07886(16) 0.53508(10) 0.0468(6) Uani 1 1 d .
H13a H 0.5518 0.0712 0.5547 0.056 Uiso 1 1 calc R
C14 C 0.57230(10) 0.00954(17) 0.49224(10) 0.0486(6) Uani 1 1 d .
C14a C 0.62496(10) -0.03392(16) 0.50983(10) 0.0463(6) Uani 1 1 d .
C15 C 0.63254(11) -0.10743(16) 0.48088(11) 0.0528(6) Uani 1 1 d .
H15 H 0.6021 -0.1411 0.4622 0.063 Uiso 1 1 calc R
C16 C 0.68074(11) -0.12952(16) 0.47961(10) 0.0508(6) Uani 1 1 d .
H16 H 0.6848 -0.1811 0.4653 0.061 Uiso 1 1 calc R
C16a C 0.72860(10) -0.07074(14) 0.50147(10) 0.0429(5) Uani 1 1 d .
H16a H 0.7149 -0.0155 0.4868 0.051 Uiso 1 1 calc R
C17 C 0.77651(10) -0.09066(15) 0.48320(10) 0.0462(5) Uani 1 1 d .
C17a C 0.81845(10) -0.02137(16) 0.50470(11) 0.0490(6) Uani 1 1 d .
C21 C 0.87771(11) -0.18207(16) 0.61296(11) 0.0548(7) Uani 1 1 d .
C22 C 0.92276(13) -0.1944(2) 0.59882(15) 0.0719(8) Uani 1 1 d .
H22 H 0.9263 -0.1641 0.5685 0.086 Uiso 1 1 calc R
C23 C 0.96300(14) -0.2513(2) 0.62900(18) 0.0846(11) Uani 1 1 d .
H23 H 0.9933 -0.2594 0.6189 0.102 Uiso 1 1 calc R
C24 C 0.95785(16) -0.2956(2) 0.67376(19) 0.0916(13) Uani 1 1 d .
H24 H 0.9850 -0.3334 0.6947 0.110 Uiso 1 1 calc R
C25 C 0.91326(17) -0.2844(2) 0.68743(18) 0.0964(13) Uani 1 1 d .
H25 H 0.9098 -0.3152 0.7175 0.116 Uiso 1 1 calc R
C26 C 0.87241(14) -0.2275(2) 0.65725(14) 0.0749(9) Uani 1 1 d .
H26 H 0.8419 -0.2205 0.6670 0.090 Uiso 1 1 calc R
C27 C 0.70891(10) 0.19813(15) 0.62495(10) 0.0466(6) Uani 1 1 d .
C28 C 0.76011(11) 0.16207(18) 0.64276(12) 0.0567(7) Uani 1 1 d .
H28 H 0.7648 0.1140 0.6247 0.068 Uiso 1 1 calc R
C29 C 0.80505(13) 0.1972(2) 0.68774(13) 0.0682(8) Uani 1 1 d .
H29 H 0.8394 0.1718 0.7001 0.082 Uiso 1 1 calc R
C30 C 0.79868(15) 0.2688(2) 0.71369(13) 0.0743(9) Uani 1 1 d .
H30 H 0.8287 0.2927 0.7434 0.089 Uiso 1 1 calc R
C31 C 0.74800(16) 0.3052(2) 0.69574(14) 0.0758(9) Uani 1 1 d .
H31 H 0.7437 0.3539 0.7134 0.091 Uiso 1 1 calc R
C32 C 0.70301(13) 0.27047(18) 0.65166(13) 0.0615(7) Uani 1 1 d .
H32 H 0.6687 0.2958 0.6399 0.074 Uiso 1 1 calc R
C33 C 0.51962(11) 0.2111(2) 0.48600(13) 0.0625(8) Uani 1 1 d .
C34 C 0.51528(14) 0.2931(3) 0.4982(2) 0.0890(11) Uani 1 1 d .
H34 H 0.5456 0.3208 0.5249 0.107 Uiso 1 1 calc R
C35 C 0.46583(18) 0.3343(3) 0.4709(3) 0.1206(18) Uani 1 1 d .
H35 H 0.4630 0.3897 0.4794 0.145 Uiso 1 1 calc R
C36 C 0.42144(17) 0.2946(4) 0.4317(3) 0.124(2) Uani 1 1 d .
H36 H 0.3887 0.3232 0.4127 0.149 Uiso 1 1 calc R
C37 C 0.42457(15) 0.2123(4) 0.4201(2) 0.1155(18) Uani 1 1 d .
H37 H 0.3939 0.1848 0.3940 0.139 Uiso 1 1 calc R
C38 C 0.47393(13) 0.1704(3) 0.44766(17) 0.0855(11) Uani 1 1 d .
H38 H 0.4762 0.1146 0.4402 0.103 Uiso 1 1 calc R
C39 C 0.75887(10) -0.11417(16) 0.41915(10) 0.0489(6) Uani 1 1 d .
C40 C 0.72508(13) -0.0620(2) 0.37647(12) 0.0648(8) Uani 1 1 d .
H40 H 0.7119 -0.0139 0.3871 0.078 Uiso 1 1 calc R
C41 C 0.71061(14) -0.0808(2) 0.31782(13) 0.0745(9) Uani 1 1 d .
H41 H 0.6882 -0.0449 0.2892 0.089 Uiso 1 1 calc R
C42 C 0.72916(13) -0.1520(2) 0.30165(12) 0.0738(9) Uani 1 1 d .
H42 H 0.7196 -0.1643 0.2622 0.089 Uiso 1 1 calc R
C43 C 0.76212(13) -0.2052(2) 0.34434(13) 0.0678(8) Uani 1 1 d .
H43 H 0.7745 -0.2539 0.3336 0.081 Uiso 1 1 calc R
C44 C 0.77689(11) -0.18650(18) 0.40306(12) 0.0560(6) Uani 1 1 d .
H44 H 0.7990 -0.2227 0.4316 0.067 Uiso 1 1 calc R
C45 C 0.8362(2) -0.0035(4) 0.7799(3) 0.1201(16) Uani 1 1 d .
H45 H 0.8038 0.0225 0.7560 0.144 Uiso 1 1 calc R
C46 C 0.8637(3) -0.0508(4) 0.7558(3) 0.144(2) Uani 1 1 d .
H46 H 0.8504 -0.0578 0.7154 0.173 Uiso 1 1 calc R
C47 C 0.9117(3) -0.0887(4) 0.7911(3) 0.147(2) Uani 1 1 d .
H47 H 0.9306 -0.1226 0.7749 0.176 Uiso 1 1 calc R
C48 C 0.9313(3) -0.0765(4) 0.8496(3) 0.138(2) Uani 1 1 d .
H48 H 0.9647 -0.0999 0.8735 0.165 Uiso 1 1 calc R
C49 C 0.9020(3) -0.0299(4) 0.8740(2) 0.1187(16) Uani 1 1 d .
H49 H 0.9147 -0.0239 0.9144 0.142 Uiso 1 1 calc R
C50 C 0.8552(2) 0.0068(3) 0.8391(2) 0.1125(15) Uani 1 1 d .
H50 H 0.8356 0.0394 0.8553 0.135 Uiso 1 1 calc R
C51 C 0.4482(2) 0.0143(3) 0.2458(4) 0.1196(17) Uani 1 1 d .
H51 H 0.4117 0.0133 0.2425 0.144 Uiso 1 1 calc R
C52 C 0.4885(3) 0.0151(3) 0.2985(2) 0.1113(16) Uani 1 1 d .
H52 H 0.4803 0.0160 0.3319 0.134 Uiso 1 1 calc R
C53 C 0.5407(3) 0.0147(3) 0.3035(2) 0.1157(18) Uani 1 1 d .
H53 H 0.5693 0.0148 0.3403 0.139 Uiso 1 1 calc R
C54 C 0.5000 0.2423(5) 0.2500 0.136(3) Uani 1 2 d S
H54 H 0.5000 0.1849 0.2500 0.164 Uiso 1 2 calc SR
C55 C 0.5252(3) 0.2826(6) 0.2198(3) 0.161(3) Uani 1 1 d .
H55 H 0.5424 0.2536 0.1991 0.194 Uiso 1 1 calc R
C56 C 0.4749(4) 0.3696(7) 0.2800(4) 0.184(4) Uani 1 1 d .
H56 H 0.4579 0.3999 0.3003 0.221 Uiso 1 1 calc R
C57 C 0.5000 0.4059(10) 0.2500 0.183(7) Uani 1 2 d S
H57 H 0.5000 0.4633 0.2500 0.219 Uiso 1 2 calc SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.6763 1.2805 '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
C6a O6 C5 115.14(18) . .
C5 O1 C17 104.49(17) . .
C8 O2 C13 98.41(18) . .
C17a C1 C2 117.5(3) . .
C1 C2 C3 121.4(3) . .
C4 C3 C2 120.6(3) . .
C3 C4 C4a 117.7(3) . .
C17a C4a C4 121.8(3) . .
C17a C4a C5 107.2(2) . .
C4 C4a C5 130.8(3) . .
O1 C5 O6 107.55(19) . .
O1 C5 C21 109.1(2) . .
O6 C5 C21 109.4(2) . .
O1 C5 C4a 103.6(2) . .
O6 C5 C4a 108.5(2) . .
C21 C5 C4a 118.1(2) . .
C7 C6a O6 118.8(2) . .
C7 C6a C16a 120.4(2) . .
O6 C6a C16a 120.7(2) . .
C6a C7 C7a 122.8(2) . .
C14a C7a C7 125.5(2) . .
C14a C7a C7b 110.6(2) . .
C7 C7a C7b 123.8(2) . .
C7a C7b C13a 106.1(2) . .
C7a C7b C8 118.57(19) . .
C13a C7b C8 101.65(19) . .
C7a C7b Br1 109.74(15) . .
C13a C7b Br1 110.65(15) . .
C8 C7b Br1 109.67(15) . .
O2 C8 C27 110.5(2) . .
O2 C8 C8a 101.27(18) . .
C27 C8 C8a 116.80(19) . .
O2 C8 C7b 99.71(17) . .
C27 C8 C7b 120.46(19) . .
C8a C8 C7b 105.17(18) . .
C9 C8a C12a 120.7(2) . .
C9 C8a C8 134.0(2) . .
C12a C8a C8 105.29(19) . .
C8a C9 C10 117.5(2) . .
C11 C10 C9 121.4(2) . .
C10 C11 C12 121.0(2) . .
C12a C12 C11 117.7(2) . .
C12 C12a C8a 121.7(2) . .
C12 C12a C13 132.9(2) . .
C8a C12a C13 105.4(2) . .
O2 C13 C33 111.3(2) . .
O2 C13 C12a 100.85(18) . .
C33 C13 C12a 116.3(2) . .
O2 C13 C13a 100.35(18) . .
C33 C13 C13a 119.0(2) . .
C12a C13 C13a 106.5(2) . .
C14 C13a C7b 104.0(2) . .
C14 C13a C13 117.0(2) . .
C7b C13a C13 102.24(18) . .
O3 C14 C14a 125.4(3) . .
O3 C14 C13a 125.5(3) . .
C14a C14 C13a 109.2(2) . .
C7a C14a C15 126.4(2) . .
C7a C14a C14 110.1(2) . .
C15 C14a C14 123.1(2) . .
C16 C15 C14a 123.3(2) . .
C15 C16 C16a 119.6(2) . .
C16 C16a C6a 105.88(19) . .
C16 C16a C17 115.5(2) . .
C6a C16a C17 111.18(19) . .
O1 C17 C39 109.8(2) . .
O1 C17 C17a 102.17(18) . .
C39 C17 C17a 116.1(2) . .
O1 C17 C16a 105.60(19) . .
C39 C17 C16a 114.0(2) . .
C17a C17 C16a 108.1(2) . .
C4a C17a C1 120.9(2) . .
C4a C17a C17 106.8(2) . .
C1 C17a C17 132.0(2) . .
C26 C21 C22 119.3(3) . .
C26 C21 C5 122.8(3) . .
C22 C21 C5 117.7(3) . .
C21 C22 C23 120.9(4) . .
C24 C23 C22 119.5(4) . .
C25 C24 C23 119.8(3) . .
C24 C25 C26 121.2(4) . .
C21 C26 C25 119.3(4) . .
C28 C27 C32 118.9(2) . .
C28 C27 C8 120.7(2) . .
C32 C27 C8 120.3(2) . .
C27 C28 C29 120.4(3) . .
C30 C29 C28 120.1(3) . .
C31 C30 C29 119.6(3) . .
C30 C31 C32 120.8(3) . .
C31 C32 C27 120.1(3) . .
C34 C33 C38 119.2(3) . .
C34 C33 C13 119.7(3) . .
C38 C33 C13 120.9(3) . .
C33 C34 C35 120.0(4) . .
C36 C35 C34 120.5(5) . .
C35 C36 C37 120.4(4) . .
C36 C37 C38 119.5(4) . .
C33 C38 C37 120.4(4) . .
C40 C39 C44 119.5(2) . .
C40 C39 C17 119.6(2) . .
C44 C39 C17 120.9(2) . .
C39 C40 C41 120.3(3) . .
C42 C41 C40 120.4(3) . .
C41 C42 C43 119.4(3) . .
C42 C43 C44 120.4(3) . .
C39 C44 C43 120.0(3) . .
C46 C45 C50 120.7(6) . .
C45 C46 C47 119.6(6) . .
C48 C47 C46 119.6(6) . .
C47 C48 C49 120.3(6) . .
C50 C49 C48 119.6(5) . .
C49 C50 C45 120.2(5) . .
C52 C51 C53 121.1(5) . 2_655
C51 C52 C53 119.8(5) . .
C52 C53 C51 119.2(5) . 2_655
C55 C54 C55 121.8(10) 2_655 .
C54 C55 C56 118.9(9) . 2_655
C57 C56 C55 117.0(13) . 2_655
C56 C57 C56 126.6(19) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C7b 1.966(2) .
O6 C6a 1.360(3) .
O6 C5 1.455(3) .
O1 C5 1.419(3) .
O1 C17 1.448(3) .
O2 C8 1.446(3) .
O2 C13 1.454(3) .
O3 C14 1.221(3) .
C1 C17a 1.380(4) .
C1 C2 1.382(4) .
C2 C3 1.397(5) .
C3 C4 1.377(5) .
C4 C4a 1.381(4) .
C4a C17a 1.380(4) .
C4a C5 1.509(4) .
C5 C21 1.503(3) .
C6a C7 1.343(4) .
C6a C16a 1.525(3) .
C7 C7a 1.437(3) .
C7a C14a 1.377(3) .
C7a C7b 1.502(4) .
C7b C13a 1.544(3) .
C7b C8 1.590(3) .
C8 C27 1.510(3) .
C8 C8a 1.524(3) .
C8a C9 1.378(3) .
C8a C12a 1.390(3) .
C9 C10 1.391(4) .
C10 C11 1.379(4) .
C11 C12 1.381(4) .
C12 C12a 1.374(4) .
C12a C13 1.520(3) .
C13 C33 1.502(4) .
C13 C13a 1.559(4) .
C13a C14 1.513(4) .
C14 C14a 1.461(4) .
C14a C15 1.442(4) .
C15 C16 1.328(4) .
C16 C16a 1.502(3) .
C16a C17 1.527(4) .
C17 C39 1.518(3) .
C17 C17a 1.518(4) .
C21 C26 1.371(4) .
C21 C22 1.372(5) .
C22 C23 1.385(5) .
C23 C24 1.369(6) .
C24 C25 1.351(6) .
C25 C26 1.393(5) .
C27 C28 1.374(4) .
C27 C32 1.383(4) .
C28 C29 1.394(4) .
C29 C30 1.368(5) .
C30 C31 1.364(5) .
C31 C32 1.382(4) .
C33 C34 1.377(5) .
C33 C38 1.378(5) .
C34 C35 1.383(5) .
C35 C36 1.358(7) .
C36 C37 1.372(8) .
C37 C38 1.387(5) .
C39 C40 1.376(4) .
C39 C44 1.379(4) .
C40 C41 1.384(4) .
C41 C42 1.370(5) .
C42 C43 1.380(4) .
C43 C44 1.385(4) .
C45 C46 1.340(8) .
C45 C50 1.362(7) .
C46 C47 1.371(8) .
C47 C48 1.351(8) .
C48 C49 1.369(8) .
C49 C50 1.340(7) .
C51 C52 1.326(8) .
C51 C53 1.359(8) 2_655
C52 C53 1.329(7) .
C53 C51 1.359(8) 2_655
C54 C55 1.343(9) 2_655
C54 C55 1.343(9) .
C55 C56 1.409(12) 2_655
C56 C57 1.306(12) .
C56 C55 1.409(12) 2_655
C57 C56 1.306(12) 2_655
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_4
C17a C1 C2 C3 -0.2(5) . .
C1 C2 C3 C4 0.6(6) . .
C2 C3 C4 C4a -0.4(6) . .
C3 C4 C4a C17a -0.1(5) . .
C3 C4 C4a C5 -176.0(3) . .
C17 O1 C5 O6 77.2(2) . .
C17 O1 C5 C21 -164.2(2) . .
C17 O1 C5 C4a -37.6(2) . .
C6a O6 C5 O1 -49.4(2) . .
C6a O6 C5 C21 -167.84(19) . .
C6a O6 C5 C4a 62.0(2) . .
C17a C4a C5 O1 21.7(3) . .
C4 C4a C5 O1 -162.0(3) . .
C17a C4a C5 O6 -92.4(2) . .
C4 C4a C5 O6 84.0(4) . .
C17a C4a C5 C21 142.4(3) . .
C4 C4a C5 C21 -41.2(4) . .
C5 O6 C6a C7 -159.4(2) . .
C5 O6 C6a C16a 22.3(3) . .
O6 C6a C7 C7a -169.5(2) . .
C16a C6a C7 C7a 8.8(4) . .
C6a C7 C7a C14a 32.4(4) . .
C6a C7 C7a C7b -150.6(2) . .
C14a C7a C7b C13a 3.2(2) . .
C7 C7a C7b C13a -174.3(2) . .
C14a C7a C7b C8 -110.2(2) . .
C7 C7a C7b C8 72.3(3) . .
C14a C7a C7b Br1 122.73(18) . .
C7 C7a C7b Br1 -54.7(3) . .
C13 O2 C8 C27 174.41(18) . .
C13 O2 C8 C8a 49.98(19) . .
C13 O2 C8 C7b -57.77(19) . .
C7a C7b C8 O2 150.06(19) . .
C13a C7b C8 O2 34.3(2) . .
Br1 C7b C8 O2 -82.85(17) . .
C7a C7b C8 C27 -89.1(3) . .
C13a C7b C8 C27 155.1(2) . .
Br1 C7b C8 C27 38.0(3) . .
C7a C7b C8 C8a 45.5(3) . .
C13a C7b C8 C8a -70.3(2) . .
Br1 C7b C8 C8a 172.56(15) . .
O2 C8 C8a C9 148.4(3) . .
C27 C8 C8a C9 28.4(4) . .
C7b C8 C8a C9 -108.1(3) . .
O2 C8 C8a C12a -30.6(2) . .
C27 C8 C8a C12a -150.7(2) . .
C7b C8 C8a C12a 72.8(2) . .
C12a C8a C9 C10 0.5(4) . .
C8 C8a C9 C10 -178.4(2) . .
C8a C9 C10 C11 -1.2(4) . .
C9 C10 C11 C12 0.7(4) . .
C10 C11 C12 C12a 0.6(4) . .
C11 C12 C12a C8a -1.3(4) . .
C11 C12 C12a C13 -180.0(3) . .
C9 C8a C12a C12 0.7(4) . .
C8 C8a C12a C12 179.9(2) . .
C9 C8a C12a C13 179.7(2) . .
C8 C8a C12a C13 -1.0(3) . .
C8 O2 C13 C33 -174.5(2) . .
C8 O2 C13 C12a -50.5(2) . .
C8 O2 C13 C13a 58.7(2) . .
C12 C12a C13 O2 -149.0(3) . .
C8a C12a C13 O2 32.2(2) . .
C12 C12a C13 C33 -28.5(4) . .
C8a C12a C13 C33 152.6(2) . .
C12 C12a C13 C13a 106.7(3) . .
C8a C12a C13 C13a -72.2(2) . .
C7a C7b C13a C14 -2.0(2) . .
C8 C7b C13a C14 122.64(19) . .
Br1 C7b C13a C14 -120.94(17) . .
C7a C7b C13a C13 -124.2(2) . .
C8 C7b C13a C13 0.4(2) . .
Br1 C7b C13a C13 116.86(17) . .
O2 C13 C13a C14 -147.7(2) . .
C33 C13 C13a C14 90.7(3) . .
C12a C13 C13a C14 -43.0(3) . .
O2 C13 C13a C7b -34.9(2) . .
C33 C13 C13a C7b -156.4(2) . .
C12a C13 C13a C7b 69.8(2) . .
C7b C13a C14 O3 -179.8(2) . .
C13 C13a C14 O3 -68.0(3) . .
C7b C13a C14 C14a 0.3(2) . .
C13 C13a C14 C14a 112.1(2) . .
C7 C7a C14a C15 1.5(4) . .
C7b C7a C14a C15 -175.9(2) . .
C7 C7a C14a C14 174.4(2) . .
C7b C7a C14a C14 -3.1(3) . .
O3 C14 C14a C7a -178.2(2) . .
C13a C14 C14a C7a 1.7(3) . .
O3 C14 C14a C15 -5.1(4) . .
C13a C14 C14a C15 174.8(2) . .
C7a C14a C15 C16 -34.8(4) . .
C14 C14a C15 C16 153.2(3) . .
C14a C15 C16 C16a -9.0(4) . .
C15 C16 C16a C6a 72.6(3) . .
C15 C16 C16a C17 -163.9(2) . .
C7 C6a C16a C16 -72.7(3) . .
O6 C6a C16a C16 105.5(2) . .
C7 C6a C16a C17 161.0(2) . .
O6 C6a C16a C17 -20.7(3) . .
C5 O1 C17 C39 162.4(2) . .
C5 O1 C17 C17a 38.6(2) . .
C5 O1 C17 C16a -74.3(2) . .
C16 C16a C17 O1 -76.0(2) . .
C6a C16a C17 O1 44.7(2) . .
C16 C16a C17 C39 44.6(3) . .
C6a C16a C17 C39 165.3(2) . .
C16 C16a C17 C17a 175.3(2) . .
C6a C16a C17 C17a -64.0(2) . .
C4 C4a C17a C1 0.5(4) . .
C5 C4a C17a C1 177.3(3) . .
C4 C4a C17a C17 -174.5(3) . .
C5 C4a C17a C17 2.3(3) . .
C2 C1 C17a C4a -0.4(4) . .
C2 C1 C17a C17 173.2(3) . .
O1 C17 C17a C4a -24.8(3) . .
C39 C17 C17a C4a -144.3(2) . .
C16a C17 C17a C4a 86.2(2) . .
O1 C17 C17a C1 160.9(3) . .
C39 C17 C17a C1 41.5(4) . .
C16a C17 C17a C1 -88.0(3) . .
O1 C5 C21 C26 -104.6(3) . .
O6 C5 C21 C26 12.9(3) . .
C4a C5 C21 C26 137.6(3) . .
O1 C5 C21 C22 71.0(3) . .
O6 C5 C21 C22 -171.6(2) . .
C4a C5 C21 C22 -46.9(3) . .
C26 C21 C22 C23 -0.7(5) . .
C5 C21 C22 C23 -176.3(3) . .
C21 C22 C23 C24 -0.3(5) . .
C22 C23 C24 C25 1.1(6) . .
C23 C24 C25 C26 -0.8(6) . .
C22 C21 C26 C25 0.9(5) . .
C5 C21 C26 C25 176.3(3) . .
C24 C25 C26 C21 -0.1(6) . .
O2 C8 C27 C28 179.6(2) . .
C8a C8 C27 C28 -65.4(3) . .
C7b C8 C27 C28 64.2(3) . .
O2 C8 C27 C32 -4.2(3) . .
C8a C8 C27 C32 110.8(3) . .
C7b C8 C27 C32 -119.6(3) . .
C32 C27 C28 C29 1.2(4) . .
C8 C27 C28 C29 177.3(2) . .
C27 C28 C29 C30 -1.3(4) . .
C28 C29 C30 C31 0.7(5) . .
C29 C30 C31 C32 0.0(5) . .
C30 C31 C32 C27 -0.2(5) . .
C28 C27 C32 C31 -0.4(4) . .
C8 C27 C32 C31 -176.6(3) . .
O2 C13 C33 C34 23.4(4) . .
C12a C13 C33 C34 -91.3(4) . .
C13a C13 C33 C34 139.3(3) . .
O2 C13 C33 C38 -160.4(3) . .
C12a C13 C33 C38 84.9(3) . .
C13a C13 C33 C38 -44.6(4) . .
C38 C33 C34 C35 -1.8(6) . .
C13 C33 C34 C35 174.5(4) . .
C33 C34 C35 C36 -0.3(7) . .
C34 C35 C36 C37 2.0(8) . .
C35 C36 C37 C38 -1.6(8) . .
C34 C33 C38 C37 2.2(6) . .
C13 C33 C38 C37 -174.0(3) . .
C36 C37 C38 C33 -0.5(7) . .
O1 C17 C39 C40 172.4(2) . .
C17a C17 C39 C40 -72.4(3) . .
C16a C17 C39 C40 54.1(3) . .
O1 C17 C39 C44 -8.6(3) . .
C17a C17 C39 C44 106.6(3) . .
C16a C17 C39 C44 -126.9(3) . .
C44 C39 C40 C41 -1.9(5) . .
C17 C39 C40 C41 177.2(3) . .
C39 C40 C41 C42 0.8(5) . .
C40 C41 C42 C43 0.5(6) . .
C41 C42 C43 C44 -0.7(5) . .
C40 C39 C44 C43 1.6(4) . .
C17 C39 C44 C43 -177.4(3) . .
C42 C43 C44 C39 -0.3(5) . .
C50 C45 C46 C47 -0.4(10) . .
C45 C46 C47 C48 -1.5(11) . .
C46 C47 C48 C49 3.3(11) . .
C47 C48 C49 C50 -3.2(10) . .
C48 C49 C50 C45 1.3(9) . .
C46 C45 C50 C49 0.5(9) . .
C53 C51 C52 C53 -1.4(7) 2_655 .
C51 C52 C53 C51 0.6(7) . 2_655
C55 C54 C55 C56 0.0(5) 2_655 2_655
C55 C56 C57 C56 0.0(5) 2_655 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197788
