#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:05:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/54/1555461.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_1555461
loop_
_publ_author_name
'He, Bairong'
'Nie, Han'
'Chen, Long'
'Lou, Xiaoding'
'Hu, Rongrong'
'Qin, Anjun'
'Zhao, Zujin'
'Tang, Ben Zhong'
_publ_section_title
;
 High Fluorescence Efficiencies and Large Stokes Shifts of Folded
 Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked
 Oligo-p-phenylenes.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6174
_journal_page_last               6177
_journal_paper_doi               10.1021/acs.orglett.5b03152
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C50 H36), C4 H8 O'
_chemical_formula_sum            'C104 H80 O'
_chemical_formula_weight         1345.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                98.99(3)
_cell_angle_beta                 102.37(3)
_cell_angle_gamma                105.55(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2023(13)
_cell_length_b                   12.2529(14)
_cell_length_c                   16.1191(19)
_cell_measurement_reflns_used    6563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.05
_cell_volume                     1846.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17468
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0722
_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)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                3461
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b03152_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1846.6(4)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1555461
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
O1 O 0.4453(16) 0.5516(15) 0.5465(10) 0.197(5) Uiso 0.50 1 d PDU
C51 C 0.5838(17) 0.6008(14) 0.5285(12) 0.171(5) Uiso 0.50 1 d PDU
H51A H 0.6488 0.6534 0.5805 0.205 Uiso 0.50 1 d PR
H51B H 0.5721 0.6439 0.4840 0.205 Uiso 0.50 1 d PR
C52 C 0.6447(15) 0.5052(15) 0.5027(11) 0.179(5) Uiso 0.50 1 d PDU
H52A H 0.7075 0.4924 0.5511 0.215 Uiso 0.50 1 d PR
H52B H 0.6941 0.5230 0.4596 0.215 Uiso 0.50 1 d PR
C53 C 0.5198(19) 0.4079(16) 0.4627(12) 0.178(6) Uiso 0.50 1 d PDU
H53A H 0.5416 0.3374 0.4681 0.213 Uiso 0.50 1 d PR
H53B H 0.4807 0.4038 0.4022 0.213 Uiso 0.50 1 d PR
C54 C 0.4206(16) 0.4239(14) 0.5172(10) 0.148(5) Uiso 0.50 1 d PDU
H54A H 0.3252 0.3901 0.4813 0.178 Uiso 0.50 1 d PR
H54B H 0.4314 0.3875 0.5658 0.178 Uiso 0.50 1 d PR
C1 C 0.3150(3) 0.8581(3) 0.23410(19) 0.0460(8) Uani 1 1 d .
C2 C 0.2047(3) 0.7624(2) 0.19651(18) 0.0426(7) Uani 1 1 d .
C3 C 0.3419(3) 0.9660(3) 0.19882(19) 0.0470(8) Uani 1 1 d .
C4 C 0.3601(3) 0.9676(3) 0.1142(2) 0.0482(8) Uani 1 1 d .
C5 C 0.3823(4) 1.0737(3) 0.0891(2) 0.0606(9) Uani 1 1 d .
H5 H 0.3917 1.0764 0.0332 0.073 Uiso 1 1 calc R
C6 C 0.3905(4) 1.1739(3) 0.1443(3) 0.0651(10) Uani 1 1 d .
H6 H 0.4051 1.2430 0.1253 0.078 Uiso 1 1 calc R
C7 C 0.3774(4) 1.1735(3) 0.2275(2) 0.0648(10) Uani 1 1 d .
H7 H 0.3840 1.2417 0.2651 0.078 Uiso 1 1 calc R
C8 C 0.3543(4) 1.0698(3) 0.2540(2) 0.0586(9) Uani 1 1 d .
H8 H 0.3468 1.0693 0.3104 0.070 Uiso 1 1 calc R
C9 C 0.3551(3) 0.8639(3) 0.05109(19) 0.0468(8) Uani 1 1 d .
C10 C 0.2790(4) 0.8408(3) -0.0356(2) 0.0578(9) Uani 1 1 d .
H10 H 0.2332 0.8923 -0.0543 0.069 Uiso 1 1 calc R
C11 C 0.2703(4) 0.7427(3) -0.0942(2) 0.0577(9) Uani 1 1 d .
H11 H 0.2200 0.7302 -0.1520 0.069 Uiso 1 1 calc R
C12 C 0.3335(3) 0.6632(3) -0.0696(2) 0.0518(8) Uani 1 1 d .
C13 C 0.4141(4) 0.6879(3) 0.0161(2) 0.0557(9) Uani 1 1 d .
H13 H 0.4619 0.6372 0.0341 0.067 Uiso 1 1 calc R
C14 C 0.4244(3) 0.7867(3) 0.0750(2) 0.0537(8) Uani 1 1 d .
H14 H 0.4793 0.8014 0.1320 0.064 Uiso 1 1 calc R
C15 C 0.3199(3) 0.5556(3) -0.1316(2) 0.0569(9) Uani 1 1 d .
C16 C 0.3047(4) 0.4505(3) -0.1068(2) 0.0636(9) Uani 1 1 d .
H16 H 0.3016 0.4472 -0.0500 0.076 Uiso 1 1 calc R
C17 C 0.2941(4) 0.3506(4) -0.1647(3) 0.0766(11) Uani 1 1 d .
H17 H 0.2837 0.2810 -0.1465 0.092 Uiso 1 1 calc R
C18 C 0.2988(4) 0.3536(4) -0.2488(3) 0.0828(12) Uani 1 1 d .
H18 H 0.2927 0.2866 -0.2877 0.099 Uiso 1 1 calc R
C19 C 0.3124(4) 0.4561(4) -0.2748(3) 0.0827(12) Uani 1 1 d .
H19 H 0.3144 0.4582 -0.3320 0.099 Uiso 1 1 calc R
C20 C 0.3232(4) 0.5566(4) -0.2177(2) 0.0682(10) Uani 1 1 d .
H20 H 0.3328 0.6255 -0.2367 0.082 Uiso 1 1 calc R
C21 C 0.4191(3) 0.8699(3) 0.31846(19) 0.0457(7) Uani 1 1 d .
C22 C 0.3748(4) 0.8365(3) 0.3890(2) 0.0555(9) Uani 1 1 d .
H22 H 0.2789 0.8048 0.3835 0.067 Uiso 1 1 calc R
C23 C 0.4709(4) 0.8496(3) 0.4666(2) 0.0653(10) Uani 1 1 d .
H23 H 0.4395 0.8269 0.5132 0.078 Uiso 1 1 calc R
C24 C 0.6121(4) 0.8957(3) 0.4762(2) 0.0683(10) Uani 1 1 d .
H24 H 0.6766 0.9034 0.5289 0.082 Uiso 1 1 calc R
C25 C 0.6585(4) 0.9304(3) 0.4083(2) 0.0704(11) Uani 1 1 d .
H25 H 0.7548 0.9619 0.4149 0.084 Uiso 1 1 calc R
C26 C 0.5635(4) 0.9191(3) 0.3298(2) 0.0579(9) Uani 1 1 d .
H26 H 0.5961 0.9445 0.2843 0.070 Uiso 1 1 calc R
C27 C 0.0912(3) 0.7517(3) 0.11689(19) 0.0449(7) Uani 1 1 d .
C28 C 0.0103(3) 0.8276(3) 0.10936(19) 0.0482(8) Uani 1 1 d .
C29 C -0.0873(4) 0.8115(3) 0.0294(2) 0.0616(9) Uani 1 1 d .
H29 H -0.1413 0.8616 0.0234 0.074 Uiso 1 1 calc R
C30 C -0.1054(4) 0.7234(3) -0.0407(2) 0.0643(10) Uani 1 1 d .
H30 H -0.1686 0.7162 -0.0937 0.077 Uiso 1 1 calc R
C31 C -0.0303(4) 0.6463(3) -0.0324(2) 0.0547(8) Uani 1 1 d .
H31 H -0.0447 0.5849 -0.0788 0.066 Uiso 1 1 calc R
C32 C 0.0669(3) 0.6611(3) 0.0460(2) 0.0513(8) Uani 1 1 d .
H32 H 0.1178 0.6088 0.0515 0.062 Uiso 1 1 calc R
C33 C 0.0134(3) 0.9194(3) 0.18196(19) 0.0469(8) Uani 1 1 d .
C34 C 0.0168(3) 0.9018(3) 0.2655(2) 0.0501(8) Uani 1 1 d .
H34 H 0.0288 0.8333 0.2787 0.060 Uiso 1 1 calc R
C35 C 0.0027(3) 0.9840(3) 0.3290(2) 0.0540(9) Uani 1 1 d .
H35 H 0.0051 0.9694 0.3841 0.065 Uiso 1 1 calc R
C36 C -0.0148(3) 1.0874(3) 0.3130(2) 0.0492(8) Uani 1 1 d .
C37 C -0.0137(4) 1.1065(3) 0.2301(2) 0.0582(9) Uani 1 1 d .
H37 H -0.0224 1.1762 0.2176 0.070 Uiso 1 1 calc R
C38 C -0.0002(4) 1.0255(3) 0.1670(2) 0.0549(9) Uani 1 1 d .
H38 H -0.0001 1.0413 0.1124 0.066 Uiso 1 1 calc R
C39 C -0.0411(4) 1.1718(3) 0.3794(2) 0.0557(9) Uani 1 1 d .
C40 C 0.0294(4) 1.1975(4) 0.4665(2) 0.0741(11) Uani 1 1 d .
H40 H 0.0972 1.1623 0.4850 0.089 Uiso 1 1 calc R
C41 C 0.0009(5) 1.2750(4) 0.5270(3) 0.0915(14) Uani 1 1 d .
H41 H 0.0499 1.2914 0.5855 0.110 Uiso 1 1 calc R
C42 C -0.0984(6) 1.3274(4) 0.5016(3) 0.0989(15) Uani 1 1 d .
H42 H -0.1159 1.3802 0.5426 0.119 Uiso 1 1 calc R
C43 C -0.1721(6) 1.3022(4) 0.4160(3) 0.0984(16) Uani 1 1 d .
H43 H -0.2412 1.3365 0.3983 0.118 Uiso 1 1 calc R
C44 C -0.1427(5) 1.2245(4) 0.3555(2) 0.0781(12) Uani 1 1 d .
H44 H -0.1929 1.2075 0.2971 0.094 Uiso 1 1 calc R
C45 C 0.1934(3) 0.6505(2) 0.22548(18) 0.0458(8) Uani 1 1 d .
C46 C 0.3041(4) 0.6039(3) 0.2324(2) 0.0575(9) Uani 1 1 d .
H46 H 0.3863 0.6429 0.2196 0.069 Uiso 1 1 calc R
C47 C 0.2935(4) 0.5003(3) 0.2582(2) 0.0684(11) Uani 1 1 d .
H47 H 0.3678 0.4693 0.2617 0.082 Uiso 1 1 calc R
C48 C 0.1728(4) 0.4429(3) 0.2787(2) 0.0709(11) Uani 1 1 d .
H48 H 0.1666 0.3741 0.2974 0.085 Uiso 1 1 calc R
C49 C 0.0629(4) 0.4871(3) 0.2714(2) 0.0644(10) Uani 1 1 d .
H49 H -0.0181 0.4482 0.2855 0.077 Uiso 1 1 calc R
C50 C 0.0699(4) 0.5892(3) 0.24328(19) 0.0526(8) Uani 1 1 d .
H50 H -0.0073 0.6168 0.2363 0.063 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
C53 O1 C52 118(3) 2_666 2_666
C53 O1 C51 36(3) 2_666 .
C52 O1 C51 122.5(18) 2_666 .
C53 O1 C54 132(3) 2_666 .
C52 O1 C54 56.3(12) 2_666 .
C51 O1 C54 101.1(10) . .
C53 O1 C54 44(2) 2_666 2_666
C52 O1 C54 100.6(15) 2_666 2_666
C51 O1 C54 21.9(9) . 2_666
C54 O1 C54 87.6(10) . 2_666
C54 C51 C53 111(3) 2_666 2_666
C54 C51 O1 109(2) 2_666 .
C53 C51 O1 19.0(16) 2_666 .
C54 C51 C52 56.9(18) 2_666 .
C53 C51 C52 127.9(18) 2_666 .
O1 C51 C52 110.5(10) . .
C54 C51 H51A 141.5 2_666 .
C53 C51 H51A 105.7 2_666 .
O1 C51 H51A 109.1 . .
C52 C51 H51A 108.0 . .
C54 C51 H51B 58.4 2_666 .
C53 C51 H51B 93.8 2_666 .
O1 C51 H51B 109.5 . .
C52 C51 H51B 111.5 . .
H51A C51 H51B 108.2 . .
O1 C52 C54 79.5(13) 2_666 2_666
O1 C52 C53 21.3(14) 2_666 .
C54 C52 C53 91.5(14) 2_666 .
O1 C52 C51 98.5(16) 2_666 .
C54 C52 C51 29.2(10) 2_666 .
C53 C52 C51 101.9(11) . .
O1 C52 H52A 132.4 2_666 .
C54 C52 H52A 141.2 2_666 .
C53 C52 H52A 113.6 . .
C51 C52 H52A 113.2 . .
O1 C52 H52B 91.0 2_666 .
C54 C52 H52B 88.2 2_666 .
C53 C52 H52B 109.0 . .
C51 C52 H52B 109.9 . .
H52A C52 H52B 109.1 . .
O1 C53 C51 125(4) 2_666 2_666
O1 C53 C52 41(2) 2_666 .
C51 C53 C52 126.6(16) 2_666 .
O1 C53 C54 120(3) 2_666 .
C51 C53 C54 27.3(13) 2_666 .
C52 C53 C54 103.9(11) . .
O1 C53 C54 35(2) 2_666 2_666
C51 C53 C54 95.6(18) 2_666 2_666
C52 C53 C54 40.8(8) . 2_666
C54 C53 C54 84.9(10) . 2_666
O1 C53 H53A 126.4 2_666 .
C51 C53 H53A 108.9 2_666 .
C52 C53 H53A 109.1 . .
C54 C53 H53A 109.0 . .
C54 C53 H53A 149.9 2_666 .
O1 C53 H53B 72.3 2_666 .
C51 C53 H53B 87.9 2_666 .
C52 C53 H53B 113.3 . .
C54 C53 H53B 112.7 . .
C54 C53 H53B 88.8 2_666 .
H53A C53 H53B 108.8 . .
C51 C54 C52 94(2) 2_666 2_666
C51 C54 O1 120(2) 2_666 .
C52 C54 O1 44.2(10) 2_666 .
C51 C54 C53 41.9(17) 2_666 .
C52 C54 C53 114.1(15) 2_666 .
O1 C54 C53 108.1(10) . .
C51 C54 O1 48.7(15) 2_666 2_666
C52 C54 O1 101.8(12) 2_666 2_666
O1 C54 O1 92.4(10) . 2_666
C53 C54 O1 15.8(9) . 2_666
C51 C54 C53 109(2) 2_666 2_666
C52 C54 C53 47.7(10) 2_666 2_666
O1 C54 C53 13.1(8) . 2_666
C53 C54 C53 95.1(10) . 2_666
O1 C54 C53 79.4(8) 2_666 2_666
C51 C54 H54A 66.9 2_666 .
C52 C54 H54A 63.9 2_666 .
O1 C54 H54A 107.3 . .
C53 C54 H54A 108.8 . .
O1 C54 H54A 113.5 2_666 .
C53 C54 H54A 111.3 2_666 .
C51 C54 H54B 127.6 2_666 .
C52 C54 H54B 132.7 2_666 .
O1 C54 H54B 111.6 . .
C53 C54 H54B 112.3 . .
O1 C54 H54B 121.8 2_666 .
C53 C54 H54B 119.9 2_666 .
H54A C54 H54B 108.5 . .
C2 C1 C21 122.8(2) . .
C2 C1 C3 123.6(3) . .
C21 C1 C3 113.5(3) . .
C1 C2 C27 124.2(2) . .
C1 C2 C45 121.8(3) . .
C27 C2 C45 113.6(3) . .
C8 C3 C4 119.1(3) . .
C8 C3 C1 117.5(3) . .
C4 C3 C1 123.4(3) . .
C5 C4 C3 117.5(3) . .
C5 C4 C9 118.5(3) . .
C3 C4 C9 124.0(2) . .
C6 C5 C4 121.9(3) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 120.7(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C8 118.7(3) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C7 C8 C3 122.0(3) . .
C7 C8 H8 119.0 . .
C3 C8 H8 119.0 . .
C14 C9 C10 117.3(3) . .
C14 C9 C4 122.2(3) . .
C10 C9 C4 120.5(3) . .
C11 C10 C9 120.9(3) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 121.9(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 117.5(3) . .
C11 C12 C15 122.0(3) . .
C13 C12 C15 120.5(3) . .
C14 C13 C12 120.9(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C9 C14 C13 121.4(3) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 C20 117.5(4) . .
C16 C15 C12 121.7(3) . .
C20 C15 C12 120.8(3) . .
C17 C16 C15 121.4(3) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 119.3(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 121.1(4) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C15 120.5(4) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
C22 C21 C26 117.9(3) . .
C22 C21 C1 121.2(3) . .
C26 C21 C1 120.9(3) . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 120.7(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.8(3) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C26 120.5(4) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C21 120.3(3) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
C32 C27 C28 118.7(3) . .
C32 C27 C2 117.1(3) . .
C28 C27 C2 124.1(3) . .
C29 C28 C27 118.3(3) . .
C29 C28 C33 117.0(3) . .
C27 C28 C33 124.6(3) . .
C30 C29 C28 121.6(3) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.0(3) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C31 C32 C27 122.1(3) . .
C31 C32 H32 118.9 . .
C27 C32 H32 118.9 . .
C34 C33 C38 116.7(3) . .
C34 C33 C28 122.6(3) . .
C38 C33 C28 120.5(3) . .
C35 C34 C33 121.2(3) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 C36 121.8(3) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C35 C36 C37 116.8(3) . .
C35 C36 C39 121.7(3) . .
C37 C36 C39 121.4(3) . .
C38 C37 C36 121.6(3) . .
C38 C37 H37 119.2 . .
C36 C37 H37 119.2 . .
C37 C38 C33 121.8(3) . .
C37 C38 H38 119.1 . .
C33 C38 H38 119.1 . .
C40 C39 C44 117.4(4) . .
C40 C39 C36 122.3(3) . .
C44 C39 C36 120.3(3) . .
C39 C40 C41 121.0(4) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C42 C41 C40 120.6(4) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 119.9(4) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C42 C43 C44 119.2(4) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C39 C44 C43 121.9(4) . .
C39 C44 H44 119.0 . .
C43 C44 H44 119.0 . .
C46 C45 C50 118.6(3) . .
C46 C45 C2 120.6(3) . .
C50 C45 C2 120.8(3) . .
C47 C46 C45 120.7(3) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C48 C47 C46 120.0(4) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C49 C48 C47 119.8(3) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C50 121.0(3) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C49 C50 C45 119.7(3) . .
C49 C50 H50 120.1 . .
C45 C50 H50 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C53 0.59(2) 2_666
O1 C52 1.062(19) 2_666
O1 C51 1.490(12) .
O1 C54 1.498(11) .
O1 C54 1.870(19) 2_666
C51 C54 0.74(2) 2_666
C51 C53 1.08(2) 2_666
C51 C52 1.510(13) .
C51 H51A 0.9600 .
C51 H51B 0.9601 .
C52 O1 1.062(19) 2_666
C52 C54 1.27(2) 2_666
C52 C53 1.433(16) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C53 O1 0.59(2) 2_666
C53 C51 1.08(2) 2_666
C53 C54 1.506(13) .
C53 C54 1.94(3) 2_666
C53 H53A 0.9604 .
C53 H53B 0.9599 .
C54 C51 0.74(2) 2_666
C54 C52 1.27(2) 2_666
C54 O1 1.870(19) 2_666
C54 C53 1.94(3) 2_666
C54 H54A 0.9601 .
C54 H54B 0.9601 .
C1 C2 1.337(4) .
C1 C21 1.495(4) .
C1 C3 1.502(4) .
C2 C27 1.494(4) .
C2 C45 1.500(4) .
C3 C8 1.392(4) .
C3 C4 1.418(4) .
C4 C5 1.397(4) .
C4 C9 1.481(4) .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 C8 1.379(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.378(4) .
C9 C10 1.389(4) .
C10 C11 1.378(5) .
C10 H10 0.9300 .
C11 C12 1.367(4) .
C11 H11 0.9300 .
C12 C13 1.388(4) .
C12 C15 1.479(5) .
C13 C14 1.381(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.387(4) .
C15 C20 1.397(4) .
C16 C17 1.382(5) .
C16 H16 0.9300 .
C17 C18 1.373(5) .
C17 H17 0.9300 .
C18 C19 1.367(6) .
C18 H18 0.9300 .
C19 C20 1.380(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.390(4) .
C21 C26 1.393(4) .
C22 C23 1.370(5) .
C22 H22 0.9300 .
C23 C24 1.363(5) .
C23 H23 0.9300 .
C24 C25 1.365(5) .
C24 H24 0.9300 .
C25 C26 1.380(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.391(4) .
C27 C28 1.402(4) .
C28 C29 1.399(4) .
C28 C33 1.480(4) .
C29 C30 1.378(5) .
C29 H29 0.9300 .
C30 C31 1.371(5) .
C30 H30 0.9300 .
C31 C32 1.381(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.391(4) .
C33 C38 1.395(4) .
C34 C35 1.379(4) .
C34 H34 0.9300 .
C35 C36 1.382(4) .
C35 H35 0.9300 .
C36 C37 1.394(4) .
C36 C39 1.488(4) .
C37 C38 1.363(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.376(5) .
C39 C44 1.380(5) .
C40 C41 1.384(6) .
C40 H40 0.9300 .
C41 C42 1.364(6) .
C41 H41 0.9300 .
C42 C43 1.366(6) .
C42 H42 0.9300 .
C43 C44 1.392(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.388(4) .
C45 C50 1.396(4) .
C46 C47 1.380(4) .
C46 H46 0.9300 .
C47 C48 1.379(5) .
C47 H47 0.9300 .
C48 C49 1.362(5) .
C48 H48 0.9300 .
C49 C50 1.385(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
