#------------------------------------------------------------------------------
#$Date: 2016-03-09 13:12:16 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178046 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020670.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_4020670
loop_
_publ_author_name
'Teh-Chang Chou'
'Ching-Lun Hwa'
'Jin-Ju Lin'
'Kung-Ching Liao'
'Jui-Chang Tseng'
_publ_section_title
;
 Bicyclo[2.2.2]octene-Based "Crab-like" Molecules:
 Synthesis, Complexation, Luminescence Properties,
 and Solid-State Structures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9717
_journal_page_last               9726
_journal_paper_doi               10.1021/jo051006f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C64 H50 O4'
_chemical_formula_weight         883.04
_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                73.3160(10)
_cell_angle_beta                 77.5670(10)
_cell_angle_gamma                68.3520(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1163(6)
_cell_length_b                   13.3844(8)
_cell_length_c                   18.6525(12)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     2231.6(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26845
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunky
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.1265
_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)+(0.0716P)²+0.8823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                6675
_reflns_number_total             10589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051006fsi20050810_110903.cif
_cod_data_source_block           compound25
_cod_database_code               4020670
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 0.7836(3) 0.53289(19) 0.45332(14) 0.0372(6) Uani 1 1 d . . .
O2 O 0.7507(3) 0.9555(2) 0.17858(14) 0.0389(6) Uani 1 1 d . . .
O3 O 1.2139(3) 0.7693(2) 0.34553(14) 0.0400(6) Uani 1 1 d . . .
O4 O 1.2366(3) 0.5736(2) 0.07296(14) 0.0399(6) Uani 1 1 d . . .
C1 C 1.4309(6) 0.2127(6) 0.2099(3) 0.087(2) Uani 1 1 d . . .
H1 H 1.5181 0.2028 0.1791 0.105 Uiso 1 1 calc R . .
C2 C 1.3900(6) 0.1226(5) 0.2482(3) 0.0839(19) Uani 1 1 d . . .
H2 H 1.4495 0.0529 0.2421 0.101 Uiso 1 1 calc R . .
C3 C 1.2614(5) 0.1328(4) 0.2964(3) 0.0649(14) Uani 1 1 d . . .
C4 C 1.1714(5) 0.2404(4) 0.3045(2) 0.0477(11) Uani 1 1 d . . .
C5 C 1.2132(5) 0.3336(4) 0.2639(2) 0.0480(11) Uani 1 1 d . . .
C6 C 1.3438(5) 0.3183(5) 0.2164(3) 0.0709(15) Uani 1 1 d . . .
H6 H 1.3718 0.3788 0.1893 0.085 Uiso 1 1 calc R . .
C7 C 1.2128(7) 0.0418(4) 0.3372(3) 0.0780(18) Uani 1 1 d . . .
H7 H 1.2705 -0.0293 0.3329 0.094 Uiso 1 1 calc R . .
C8 C 1.0881(6) 0.0555(4) 0.3811(3) 0.0669(14) Uani 1 1 d . . .
H8 H 1.0601 -0.0058 0.4058 0.080 Uiso 1 1 calc R . .
C9 C 0.9960(5) 0.1622(3) 0.3911(2) 0.0500(11) Uani 1 1 d . . .
C10 C 1.0390(4) 0.2556(3) 0.3518(2) 0.0403(9) Uani 1 1 d . . .
C11 C 0.9480(4) 0.3631(3) 0.3600(2) 0.0366(9) Uani 1 1 d . . .
C12 C 0.9954(4) 0.4553(3) 0.3174(2) 0.0400(9) Uani 1 1 d . . .
H12 H 0.9379 0.5264 0.3215 0.048 Uiso 1 1 calc R . .
C13 C 1.1204(5) 0.4407(4) 0.2719(2) 0.0463(10) Uani 1 1 d . . .
H13 H 1.1469 0.5020 0.2451 0.056 Uiso 1 1 calc R . .
C14 C 0.8657(6) 0.1787(4) 0.4364(3) 0.0574(13) Uani 1 1 d . . .
H14 H 0.8360 0.1184 0.4620 0.069 Uiso 1 1 calc R . .
C15 C 0.7796(5) 0.2826(4) 0.4442(2) 0.0514(11) Uani 1 1 d . . .
H15 H 0.6932 0.2908 0.4756 0.062 Uiso 1 1 calc R . .
C16 C 0.8173(4) 0.3761(3) 0.4067(2) 0.0400(9) Uani 1 1 d . . .
C17 C 0.7167(4) 0.4867(3) 0.4173(2) 0.0427(10) Uani 1 1 d . . .
H17A H 0.6925 0.5351 0.3688 0.051 Uiso 1 1 calc R . .
H17B H 0.6290 0.4790 0.4480 0.051 Uiso 1 1 calc R . .
C18 C 0.6880(4) 0.6159(3) 0.48985(19) 0.0345(9) Uani 1 1 d . . .
H18 H 0.6263 0.5860 0.5320 0.041 Uiso 1 1 calc R . .
C19 C 0.7709(4) 0.6720(3) 0.51637(19) 0.0354(9) Uani 1 1 d . . .
H19 H 0.8361 0.6237 0.5536 0.043 Uiso 1 1 calc R . .
C20 C 0.6436(5) 0.7610(3) 0.5444(2) 0.0444(10) Uani 1 1 d . . .
H20 H 0.6374 0.7893 0.5855 0.053 Uiso 1 1 calc R . .
C21 C 0.5431(4) 0.7914(3) 0.5005(2) 0.0427(10) Uani 1 1 d . . .
H21 H 0.4531 0.8442 0.5057 0.051 Uiso 1 1 calc R . .
C22 C 0.5992(4) 0.7260(3) 0.4402(2) 0.0333(8) Uani 1 1 d . . .
H22 H 0.5263 0.7207 0.4157 0.040 Uiso 1 1 calc R . .
C23 C 0.8447(4) 0.7185(3) 0.43742(18) 0.0279(8) Uani 1 1 d . . .
H23 H 0.9199 0.6561 0.4202 0.034 Uiso 1 1 calc R . .
C24 C 0.7221(4) 0.7610(3) 0.38652(19) 0.0282(8) Uani 1 1 d . . .
H24 H 0.7538 0.7189 0.3473 0.034 Uiso 1 1 calc R . .
C25 C 0.9105(4) 0.8117(3) 0.42617(19) 0.0308(8) Uani 1 1 d . . .
H25 H 0.9902 0.7884 0.4558 0.037 Uiso 1 1 calc R . .
C26 C 0.7925(4) 0.9134(3) 0.4436(2) 0.0406(10) Uani 1 1 d . . .
H26 H 0.7957 0.9474 0.4799 0.049 Uiso 1 1 calc R . .
C27 C 0.6849(4) 0.9507(3) 0.4036(2) 0.0399(10) Uani 1 1 d . . .
H27 H 0.6056 1.0123 0.4099 0.048 Uiso 1 1 calc R . .
C28 C 0.7000(4) 0.8855(3) 0.3466(2) 0.0311(8) Uani 1 1 d . . .
H28 H 0.6198 0.9177 0.3164 0.037 Uiso 1 1 calc R . .
C29 C 1.0973(4) 0.8150(3) 0.3049(2) 0.0305(8) Uani 1 1 d . . .
C30 C 0.9580(4) 0.8366(3) 0.34107(19) 0.0306(8) Uani 1 1 d . . .
C31 C 0.8431(4) 0.8802(3) 0.2984(2) 0.0318(8) Uani 1 1 d . . .
C32 C 0.8659(4) 0.9078(3) 0.2204(2) 0.0301(8) Uani 1 1 d . . .
C33 C 1.0048(4) 0.8897(3) 0.18458(19) 0.0327(8) Uani 1 1 d . . .
C34 C 1.1208(4) 0.8404(3) 0.2266(2) 0.0324(8) Uani 1 1 d . . .
C35 C 1.2505(4) 0.6531(3) 0.3732(2) 0.0504(11) Uani 1 1 d . . .
H35A H 1.1802 0.6369 0.4141 0.076 Uiso 1 1 calc R . .
H35B H 1.3430 0.6241 0.3905 0.076 Uiso 1 1 calc R . .
H35C H 1.2530 0.6198 0.3334 0.076 Uiso 1 1 calc R . .
C36 C 0.7101(5) 0.8778(4) 0.1583(3) 0.0613(13) Uani 1 1 d . . .
H36A H 0.7884 0.8373 0.1274 0.092 Uiso 1 1 calc R . .
H36B H 0.6288 0.9158 0.1308 0.092 Uiso 1 1 calc R . .
H36C H 0.6854 0.8277 0.2031 0.092 Uiso 1 1 calc R . .
C37 C 1.2651(4) 0.8150(3) 0.1775(2) 0.0322(8) Uani 1 1 d . . .
H37 H 1.3459 0.7828 0.2073 0.039 Uiso 1 1 calc R . .
C38 C 1.2675(4) 0.9226(3) 0.1219(2) 0.0411(10) Uani 1 1 d . . .
H38 H 1.3407 0.9518 0.1159 0.049 Uiso 1 1 calc R . .
C39 C 1.1579(4) 0.9712(3) 0.0829(2) 0.0412(10) Uani 1 1 d . . .
H39 H 1.1469 1.0379 0.0476 0.049 Uiso 1 1 calc R . .
C40 C 1.0514(4) 0.9107(3) 0.0997(2) 0.0344(9) Uani 1 1 d . . .
H40 H 0.9699 0.9512 0.0708 0.041 Uiso 1 1 calc R . .
C41 C 1.2566(4) 0.7326(3) 0.13467(19) 0.0300(8) Uani 1 1 d . . .
H41 H 1.2349 0.6709 0.1725 0.036 Uiso 1 1 calc R . .
C42 C 1.1301(4) 0.7920(3) 0.08583(18) 0.0309(8) Uani 1 1 d . . .
H42 H 1.0620 0.7512 0.1040 0.037 Uiso 1 1 calc R . .
C43 C 1.3836(4) 0.6832(3) 0.0765(2) 0.0401(9) Uani 1 1 d . . .
H43 H 1.4648 0.6229 0.0985 0.048 Uiso 1 1 calc R . .
C44 C 1.4215(5) 0.7745(4) 0.0168(3) 0.0530(12) Uani 1 1 d . . .
H44 H 1.5054 0.7912 0.0101 0.064 Uiso 1 1 calc R . .
C45 C 1.3145(5) 0.8267(4) -0.0245(2) 0.0537(12) Uani 1 1 d . . .
H45 H 1.3101 0.8868 -0.0653 0.064 Uiso 1 1 calc R . .
C46 C 1.2012(4) 0.7728(3) 0.0056(2) 0.0408(10) Uani 1 1 d . . .
H46 H 1.1352 0.7843 -0.0297 0.049 Uiso 1 1 calc R . .
C47 C 1.3031(4) 0.6519(3) 0.0299(2) 0.0395(9) Uani 1 1 d . . .
H47 H 1.3664 0.6265 -0.0136 0.047 Uiso 1 1 calc R . .
C48 C 1.1674(5) 0.5443(4) 0.0262(2) 0.0506(11) Uani 1 1 d . . .
H48A H 1.2351 0.5213 -0.0162 0.061 Uiso 1 1 calc R . .
H48B H 1.0887 0.6080 0.0067 0.061 Uiso 1 1 calc R . .
C49 C 1.1117(5) 0.4519(3) 0.0712(2) 0.0453(10) Uani 1 1 d . . .
C50 C 1.1959(5) 0.3438(4) 0.0676(3) 0.0539(12) Uani 1 1 d . . .
H50 H 1.2849 0.3317 0.0384 0.065 Uiso 1 1 calc R . .
C51 C 1.1531(5) 0.2552(4) 0.1052(3) 0.0541(12) Uani 1 1 d . . .
H51 H 1.2129 0.1848 0.1006 0.065 Uiso 1 1 calc R . .
C52 C 1.0226(5) 0.2677(3) 0.1500(2) 0.0451(10) Uani 1 1 d . . .
C53 C 0.9711(5) 0.1778(3) 0.1917(3) 0.0536(12) Uani 1 1 d . . .
H53 H 1.0282 0.1063 0.1883 0.064 Uiso 1 1 calc R . .
C54 C 0.8459(6) 0.1925(4) 0.2349(3) 0.0573(12) Uani 1 1 d . . .
H54 H 0.8183 0.1316 0.2613 0.069 Uiso 1 1 calc R . .
C55 C 0.7527(5) 0.3007(3) 0.2414(2) 0.0466(10) Uani 1 1 d . . .
C56 C 0.7967(4) 0.3925(3) 0.2002(2) 0.0397(9) Uani 1 1 d . . .
C57 C 0.9318(4) 0.3777(3) 0.1549(2) 0.0397(9) Uani 1 1 d . . .
C58 C 0.7040(4) 0.5008(3) 0.2053(2) 0.0428(10) Uani 1 1 d . . .
C59 C 0.7525(5) 0.5909(3) 0.1632(2) 0.0492(11) Uani 1 1 d . . .
H59 H 0.6922 0.6622 0.1649 0.059 Uiso 1 1 calc R . .
C60 C 0.8805(5) 0.5777(3) 0.1215(2) 0.0450(10) Uani 1 1 d . . .
H60 H 0.9070 0.6395 0.0961 0.054 Uiso 1 1 calc R . .
C61 C 0.9784(4) 0.4692(3) 0.1150(2) 0.0375(9) Uani 1 1 d . . .
C62 C 0.6221(5) 0.3185(4) 0.2869(3) 0.0596(13) Uani 1 1 d . . .
H62 H 0.5939 0.2584 0.3150 0.072 Uiso 1 1 calc R . .
C63 C 0.5337(5) 0.4237(4) 0.2911(3) 0.0598(12) Uani 1 1 d . . .
H63 H 0.4463 0.4340 0.3217 0.072 Uiso 1 1 calc R . .
C64 C 0.5734(5) 0.5141(4) 0.2503(3) 0.0539(11) Uani 1 1 d . . .
H64 H 0.5118 0.5848 0.2530 0.065 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
C18 O1 C17 114.7(3) . . ?
C32 O2 C36 113.6(3) . . ?
C29 O3 C35 113.3(3) . . ?
C47 O4 C48 111.0(3) . . ?
C2 C1 C6 120.9(5) . . ?
C1 C2 C3 121.8(5) . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 C7 124.1(5) . . ?
C4 C3 C7 117.7(5) . . ?
C10 C4 C5 119.7(4) . . ?
C10 C4 C3 120.5(4) . . ?
C5 C4 C3 119.8(4) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 C13 121.7(5) . . ?
C4 C5 C13 118.9(4) . . ?
C1 C6 C5 119.9(6) . . ?
C8 C7 C3 122.1(5) . . ?
C7 C8 C9 121.6(5) . . ?
C14 C9 C10 118.8(4) . . ?
C14 C9 C8 122.7(4) . . ?
C10 C9 C8 118.5(5) . . ?
C4 C10 C9 119.5(4) . . ?
C4 C10 C11 120.8(4) . . ?
C9 C10 C11 119.6(4) . . ?
C16 C11 C10 119.8(3) . . ?
C16 C11 C12 122.8(4) . . ?
C10 C11 C12 117.4(4) . . ?
C13 C12 C11 121.7(4) . . ?
C12 C13 C5 121.6(4) . . ?
C15 C14 C9 120.9(4) . . ?
C14 C15 C16 122.2(4) . . ?
C15 C16 C11 118.6(4) . . ?
C15 C16 C17 119.0(4) . . ?
C11 C16 C17 122.4(3) . . ?
O1 C17 C16 109.2(3) . . ?
O1 C18 C19 110.5(3) . . ?
O1 C18 C22 118.0(3) . . ?
C19 C18 C22 93.6(3) . . ?
C20 C19 C18 98.0(3) . . ?
C20 C19 C23 111.7(3) . . ?
C18 C19 C23 98.3(3) . . ?
C21 C20 C19 108.2(3) . . ?
C20 C21 C22 108.3(4) . . ?
C21 C22 C24 109.9(3) . . ?
C21 C22 C18 97.3(3) . . ?
C24 C22 C18 100.0(3) . . ?
C24 C23 C25 109.2(3) . . ?
C24 C23 C19 102.5(3) . . ?
C25 C23 C19 121.2(3) . . ?
C22 C24 C23 103.3(3) . . ?
C22 C24 C28 120.8(3) . . ?
C23 C24 C28 108.9(3) . . ?
C26 C25 C30 107.4(3) . . ?
C26 C25 C23 108.7(3) . . ?
C30 C25 C23 102.9(3) . . ?
C27 C26 C25 115.1(3) . . ?
C26 C27 C28 114.7(3) . . ?
C27 C28 C31 106.6(3) . . ?
C27 C28 C24 110.4(3) . . ?
C31 C28 C24 102.6(3) . . ?
C30 C29 O3 121.2(3) . . ?
C30 C29 C34 119.6(3) . . ?
O3 C29 C34 119.2(3) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 C25 127.3(3) . . ?
C31 C30 C25 112.9(3) . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 C28 126.3(3) . . ?
C30 C31 C28 112.8(3) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 O2 120.4(3) . . ?
C31 C32 O2 120.4(3) . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 C40 126.8(3) . . ?
C34 C33 C40 112.7(3) . . ?
C29 C34 C33 120.1(3) . . ?
C29 C34 C37 126.8(3) . . ?
C33 C34 C37 112.9(3) . . ?
C38 C37 C34 106.5(3) . . ?
C38 C37 C41 109.6(3) . . ?
C34 C37 C41 102.8(3) . . ?
C39 C38 C37 114.6(3) . . ?
C38 C39 C40 115.0(3) . . ?
C39 C40 C33 107.5(3) . . ?
C39 C40 C42 109.2(3) . . ?
C33 C40 C42 103.3(3) . . ?
C42 C41 C43 102.3(3) . . ?
C42 C41 C37 109.0(3) . . ?
C43 C41 C37 121.3(3) . . ?
C41 C42 C40 109.0(3) . . ?
C41 C42 C46 103.4(3) . . ?
C40 C42 C46 121.6(3) . . ?
C44 C43 C47 98.2(3) . . ?
C44 C43 C41 110.2(3) . . ?
C47 C43 C41 100.1(3) . . ?
C45 C44 C43 107.9(4) . . ?
C44 C45 C46 108.4(4) . . ?
C45 C46 C47 97.6(3) . . ?
C45 C46 C42 110.9(3) . . ?
C47 C46 C42 98.3(3) . . ?
O4 C47 C43 113.3(3) . . ?
O4 C47 C46 116.1(3) . . ?
C43 C47 C46 93.6(3) . . ?
O4 C48 C49 110.1(3) . . ?
C50 C49 C61 118.3(4) . . ?
C50 C49 C48 118.5(4) . . ?
C61 C49 C48 123.2(4) . . ?
C51 C50 C49 122.6(4) . . ?
C50 C51 C52 121.4(4) . . ?
C51 C52 C57 117.9(4) . . ?
C51 C52 C53 124.4(4) . . ?
C57 C52 C53 117.7(4) . . ?
C54 C53 C52 122.9(4) . . ?
C53 C54 C55 121.0(4) . . ?
C62 C55 C56 119.2(4) . . ?
C62 C55 C54 122.3(4) . . ?
C56 C55 C54 118.5(4) . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 C58 119.1(4) . . ?
C57 C56 C58 119.9(4) . . ?
C56 C57 C61 121.4(3) . . ?
C56 C57 C52 118.8(4) . . ?
C61 C57 C52 119.8(4) . . ?
C64 C58 C56 119.4(4) . . ?
C64 C58 C59 123.3(4) . . ?
C56 C58 C59 117.3(4) . . ?
C60 C59 C58 123.3(4) . . ?
C59 C60 C61 121.3(4) . . ?
C49 C61 C57 120.0(4) . . ?
C49 C61 C60 123.2(4) . . ?
C57 C61 C60 116.8(4) . . ?
C63 C62 C55 120.9(4) . . ?
C62 C63 C64 120.6(5) . . ?
C63 C64 C58 120.7(4) . . ?
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 C18 1.411(4) . ?
O1 C17 1.426(4) . ?
O2 C32 1.390(4) . ?
O2 C36 1.415(5) . ?
O3 C29 1.388(4) . ?
O3 C35 1.421(5) . ?
O4 C47 1.414(4) . ?
O4 C48 1.437(4) . ?
C1 C2 1.372(8) . ?
C1 C6 1.386(8) . ?
C2 C3 1.398(8) . ?
C3 C4 1.423(6) . ?
C3 C7 1.434(8) . ?
C4 C10 1.416(6) . ?
C4 C5 1.421(6) . ?
C5 C6 1.405(6) . ?
C5 C13 1.424(6) . ?
C7 C8 1.329(7) . ?
C8 C9 1.428(6) . ?
C9 C14 1.383(6) . ?
C9 C10 1.424(5) . ?
C10 C11 1.425(5) . ?
C11 C16 1.400(5) . ?
C11 C12 1.446(5) . ?
C12 C13 1.344(5) . ?
C14 C15 1.372(6) . ?
C15 C16 1.391(5) . ?
C16 C17 1.495(5) . ?
C18 C19 1.539(5) . ?
C18 C22 1.560(5) . ?
C19 C20 1.512(5) . ?
C19 C23 1.567(5) . ?
C20 C21 1.315(6) . ?
C21 C22 1.509(5) . ?
C22 C24 1.547(5) . ?
C23 C24 1.561(5) . ?
C23 C25 1.564(4) . ?
C24 C28 1.569(5) . ?
C25 C26 1.507(5) . ?
C25 C30 1.532(5) . ?
C26 C27 1.314(5) . ?
C27 C28 1.510(5) . ?
C28 C31 1.520(5) . ?
C29 C30 1.387(5) . ?
C29 C34 1.390(5) . ?
C30 C31 1.399(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.398(5) . ?
C33 C40 1.526(5) . ?
C34 C37 1.523(5) . ?
C37 C38 1.520(5) . ?
C37 C41 1.571(5) . ?
C38 C39 1.313(5) . ?
C39 C40 1.505(5) . ?
C40 C42 1.562(5) . ?
C41 C42 1.560(5) . ?
C41 C43 1.564(5) . ?
C42 C46 1.563(5) . ?
C43 C44 1.504(5) . ?
C43 C47 1.536(5) . ?
C44 C45 1.321(6) . ?
C45 C46 1.500(6) . ?
C46 C47 1.560(5) . ?
C48 C49 1.505(6) . ?
C49 C50 1.394(6) . ?
C49 C61 1.395(5) . ?
C50 C51 1.363(6) . ?
C51 C52 1.382(6) . ?
C52 C57 1.437(5) . ?
C52 C53 1.441(6) . ?
C53 C54 1.326(6) . ?
C54 C55 1.430(6) . ?
C55 C62 1.388(6) . ?
C55 C56 1.418(5) . ?
C56 C57 1.421(5) . ?
C56 C58 1.424(5) . ?
C57 C61 1.425(5) . ?
C58 C64 1.384(6) . ?
C58 C59 1.428(6) . ?
C59 C60 1.338(6) . ?
C60 C61 1.446(5) . ?
C62 C63 1.376(6) . ?
C63 C64 1.380(6) . ?
