#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205619.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_7205619
loop_
_publ_author_name
'Cao, Deng-Ke'
'Sreevidya, Thekku V.'
'Botoshansky, Mark'
'Golden, Gilad'
'Benedict, Jason B.'
'Kaftory, Menahem'
_publ_section_title
;
 Formation of different photodimers of isoquinolinone by irradiation of
 solid molecular compounds
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/c0ce00489h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H22 O2 , C18 H14 N2 O2'
_chemical_formula_sum            'C48 H36 N2 O4'
_chemical_formula_weight         704.79
_chemical_name_systematic
;
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:
2(dimer of Isoquinolin-3(2H)-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                 114.443(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.761(8)
_cell_length_b                   9.111(3)
_cell_length_c                   16.998(6)
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      2.55
_cell_volume                     3773(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      286(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12245
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0042(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3502
_reflns_number_gt                1294
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00489h.txt
_cod_data_source_block           Cao5(prism)_dimer
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205619
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14365(14) 0.5925(5) 0.4501(3) 0.1096(15) Uani 1 1 d . . .
H1 H 0.1265 0.5621 0.4771 0.131 Uiso 1 1 calc R . .
C1 C 0.0277(2) 0.5048(5) 0.2752(4) 0.0872(16) Uani 1 1 d . . .
C2 C 0.0760(2) 0.5051(5) 0.3181(4) 0.0832(15) Uani 1 1 d . . .
C3 C 0.13466(17) 0.4982(5) 0.3794(3) 0.0729(14) Uani 1 1 d . . .
C4 C 0.17094(19) 0.5566(5) 0.3350(4) 0.0807(15) Uani 1 1 d . . .
C5 C 0.2123(2) 0.6543(7) 0.3767(5) 0.114(2) Uani 1 1 d . . .
H5 H 0.2177 0.6898 0.4309 0.136 Uiso 1 1 calc R . .
C6 C 0.2460(3) 0.7004(10) 0.3381(7) 0.160(4) Uani 1 1 d . . .
H6 H 0.2741 0.7665 0.3671 0.192 Uiso 1 1 calc R . .
C7 C 0.2392(5) 0.6523(15) 0.2605(10) 0.171(5) Uani 1 1 d . . .
H7 H 0.2625 0.6844 0.2358 0.206 Uiso 1 1 calc R . .
C8 C 0.1974(5) 0.5543(10) 0.2163(7) 0.162(4) Uani 1 1 d . . .
H8 H 0.1918 0.5210 0.1616 0.194 Uiso 1 1 calc R . .
C9 C 0.1645(3) 0.5079(7) 0.2547(5) 0.117(2) Uani 1 1 d . . .
H9 H 0.1367 0.4408 0.2257 0.140 Uiso 1 1 calc R . .
C10 C 0.14932(19) 0.3411(6) 0.4079(4) 0.0789(14) Uani 1 1 d . . .
C11 C 0.1815(2) 0.3073(8) 0.4934(4) 0.108(2) Uani 1 1 d . . .
H11 H 0.1939 0.3834 0.5334 0.130 Uiso 1 1 calc R . .
C12 C 0.1957(3) 0.1681(15) 0.5213(7) 0.156(4) Uani 1 1 d . . .
H12 H 0.2171 0.1487 0.5794 0.187 Uiso 1 1 calc R . .
C13 C 0.1780(4) 0.0572(12) 0.4629(10) 0.162(5) Uani 1 1 d . . .
H13 H 0.1877 -0.0388 0.4815 0.194 Uiso 1 1 calc R . .
C14 C 0.1464(4) 0.0831(8) 0.3777(7) 0.138(3) Uani 1 1 d . . .
H14 H 0.1348 0.0056 0.3387 0.166 Uiso 1 1 calc R . .
C15 C 0.1318(3) 0.2267(7) 0.3495(5) 0.1048(19) Uani 1 1 d . . .
H15 H 0.1102 0.2455 0.2915 0.126 Uiso 1 1 calc R . .
O2A O -0.0694(9) 0.566(3) -0.0241(10) 0.080(4) Uani 0.50 1 d P . .
O2B O -0.0562(9) 0.580(3) 0.0153(11) 0.092(5) Uani 0.50 1 d P . .
N1C N 0.00073(19) 0.6827(4) -0.0399(4) 0.1082(18) Uani 1 1 d . . .
C16C C -0.0451(3) 0.6893(6) -0.0243(5) 0.123(3) Uani 1 1 d . . .
C17A C -0.0625(8) 0.8459(19) -0.0002(10) 0.079(5) Uani 0.50 1 d P . .
C18C C -0.0560(2) 0.9389(6) -0.0687(4) 0.0908(18) Uani 1 1 d . . .
C19A C -0.0691(5) 1.0943(12) -0.0589(10) 0.087(3) Uani 0.50 1 d P . .
C20A C -0.0687(6) 1.1811(14) -0.1365(11) 0.103(4) Uani 0.50 1 d P . .
C21A C -0.0217(6) 1.1712(13) -0.1471(11) 0.095(4) Uani 0.50 1 d P . .
C22A C -0.0101(6) 1.0169(12) -0.1530(10) 0.093(4) Uani 0.50 1 d P . .
C23C C -0.0071(3) 0.9313(5) -0.0825(4) 0.0907(18) Uani 1 1 d . . .
C24A C -0.0241(10) 1.186(3) 0.0679(18) 0.093(7) Uani 0.50 1 d P . .
C17B C -0.0723(7) 0.825(2) -0.0475(11) 0.078(5) Uani 0.50 1 d P . .
C19B C -0.1046(5) 1.0279(12) -0.1247(8) 0.083(3) Uani 0.50 1 d P . .
C22B C 0.0251(5) 1.0745(12) -0.0885(9) 0.083(3) Uani 0.50 1 d P . .
C24B C -0.0291(11) 1.187(3) 0.036(2) 0.145(16) Uani 0.50 1 d P . .
C21B C -0.0532(8) 1.1096(16) -0.2032(10) 0.109(5) Uani 0.50 1 d P . .
C20B C -0.1030(6) 1.1128(16) -0.1899(9) 0.099(4) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 C1 179.2(8) . 2 ?
C1 C2 C3 173.5(6) . . ?
O1 C3 C2 109.3(4) . . ?
O1 C3 C10 111.9(4) . . ?
C2 C3 C10 109.0(4) . . ?
O1 C3 C4 106.5(4) . . ?
C2 C3 C4 109.7(4) . . ?
C10 C3 C4 110.5(4) . . ?
C5 C4 C9 117.8(6) . . ?
C5 C4 C3 120.5(6) . . ?
C9 C4 C3 121.7(5) . . ?
C4 C5 C6 119.9(8) . . ?
C7 C6 C5 121.5(10) . . ?
C6 C7 C8 119.9(10) . . ?
C9 C8 C7 118.5(10) . . ?
C8 C9 C4 122.3(8) . . ?
C15 C10 C11 117.8(6) . . ?
C15 C10 C3 121.3(5) . . ?
C11 C10 C3 121.0(6) . . ?
C12 C11 C10 122.7(8) . . ?
C11 C12 C13 118.6(10) . . ?
C12 C13 C14 121.6(10) . . ?
C13 C14 C15 119.4(9) . . ?
C10 C15 C14 119.9(7) . . ?
O2B O2A C16C 77(4) . . ?
O2A O2B C16C 75(4) . . ?
C16C N1C C24B 118.1(9) . 5_575 ?
C16C N1C C24A 123.3(11) . 5_575 ?
C24B N1C C24A 19(2) 5_575 5_575 ?
O2A C16C O2B 27.9(11) . . ?
O2A C16C N1C 117.2(12) . . ?
O2B C16C N1C 118.9(12) . . ?
O2A C16C C17B 123.8(14) . . ?
O2B C16C C17B 127.9(14) . . ?
N1C C16C C17B 113.0(8) . . ?
O2A C16C C17A 124.5(13) . . ?
O2B C16C C17A 113.3(13) . . ?
N1C C16C C17A 118.0(8) . . ?
C17B C16C C17A 28.2(8) . . ?
C17B C17A C18C 55(2) . . ?
C17B C17A C22B 157(3) . 5_575 ?
C18C C17A C22B 104.2(11) . 5_575 ?
C17B C17A C16C 61(2) . . ?
C18C C17A C16C 99.4(8) . . ?
C22B C17A C16C 120.6(13) 5_575 . ?
C17B C18C C23C 117.9(8) . . ?
C17B C18C C19A 129.7(8) . . ?
C23C C18C C19A 109.9(6) . . ?
C17B C18C C19B 108.7(10) . . ?
C23C C18C C19B 122.6(6) . . ?
C19A C18C C19B 50.9(6) . . ?
C17B C18C C17A 30.1(10) . . ?
C23C C18C C17A 120.6(8) . . ?
C19A C18C C17A 109.9(8) . . ?
C19B C18C C17A 116.6(9) . . ?
C19B C19A C18C 64.9(8) . . ?
C19B C19A C20A 76.2(11) . . ?
C18C C19A C20A 107.9(10) . . ?
C19B C19A C24B 170.9(12) . . ?
C18C C19A C24B 118.8(11) . . ?
C20A C19A C24B 109.0(12) . . ?
C19B C19A C20B 41.4(8) . . ?
C18C C19A C20B 88.6(8) . . ?
C20A C19A C20B 34.8(7) . . ?
C24B C19A C20B 143.1(11) . . ?
C20B C20A C21A 109.7(17) . . ?
C20B C20A C21B 63.7(14) . . ?
C21A C20A C21B 46.1(8) . . ?
C20B C20A C19A 96.3(12) . . ?
C21A C20A C19A 114.7(11) . . ?
C21B C20A C19A 121.5(10) . . ?
C20B C20A C19B 51.1(9) . . ?
C21A C20A C19B 123.3(10) . . ?
C21B C20A C19B 94.3(12) . . ?
C19A C20A C19B 45.2(6) . . ?
C21B C21A C20A 74.5(13) . . ?
C21B C21A C22A 64.3(13) . . ?
C20A C21A C22A 108.3(12) . . ?
C21B C21A C22B 113.0(14) . . ?
C20A C21A C22B 121.0(11) . . ?
C22A C21A C22B 48.8(7) . . ?
C22B C22A C21B 114.9(12) . . ?
C22B C22A C23C 74.0(9) . . ?
C21B C22A C23C 126.6(11) . . ?
C22B C22A C21A 68.4(11) . . ?
C21B C22A C21A 46.5(7) . . ?
C23C C22A C21A 114.6(10) . . ?
C24A C23C C22A 114.8(13) 5_575 . ?
C24A C23C C18C 124.3(10) 5_575 . ?
C22A C23C C18C 112.5(7) . . ?
C24A C23C C24B 20(2) 5_575 5_575 ?
C22A C23C C24B 131.9(12) . 5_575 ?
C18C C23C C24B 113.6(10) . 5_575 ?
C24A C23C C22B 111.1(10) 5_575 . ?
C22A C23C C22B 47.9(6) . . ?
C18C C23C C22B 122.1(5) . . ?
C24B C23C C22B 112.7(13) 5_575 . ?
C24B C24A C23C 95(5) . 5_575 ?
C24B C24A N1C 67(5) . 5_575 ?
C23C C24A N1C 112.9(16) 5_575 5_575 ?
C17A C17B C18C 95(3) . . ?
C17A C17B C16C 91(3) . . ?
C18C C17B C16C 127.8(13) . . ?
C19A C19B C20B 100.4(11) . . ?
C19A C19B C18C 64.1(8) . . ?
C20B C19B C18C 120.8(9) . . ?
C19A C19B C20A 58.7(9) . . ?
C20B C19B C20A 41.7(7) . . ?
C18C C19B C20A 97.5(8) . . ?
C22A C22B C21A 62.8(10) . . ?
C22A C22B C17A 170.2(12) . 5_575 ?
C21A C22B C17A 112.3(12) . 5_575 ?
C22A C22B C23C 58.1(8) . . ?
C21A C22B C23C 101.3(10) . . ?
C17A C22B C23C 117.2(9) 5_575 . ?
C24A C24B N1C 94(6) . 5_575 ?
C24A C24B C23C 65(5) . 5_575 ?
N1C C24B C23C 112(2) 5_575 5_575 ?
C24A C24B C19A 142(6) . . ?
N1C C24B C19A 124.5(19) 5_575 . ?
C23C C24B C19A 99.3(18) 5_575 . ?
C21A C21B C22A 69.2(14) . . ?
C21A C21B C20B 105.9(14) . . ?
C22A C21B C20B 120.0(12) . . ?
C21A C21B C20A 59.3(11) . . ?
C22A C21B C20A 102.5(13) . . ?
C20B C21B C20A 46.7(8) . . ?
C20A C20B C19B 87.1(12) . . ?
C20A C20B C21B 69.7(13) . . ?
C19B C20B C21B 117.2(12) . . ?
C20A C20B C19A 48.9(9) . . ?
C19B C20B C19A 38.3(7) . . ?
C21B C20B C19A 98.5(11) . . ?
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 C3 1.415(6) . ?
C1 C2 1.192(6) . ?
C1 C1 1.373(10) 2 ?
C2 C3 1.483(7) . ?
C3 C10 1.510(7) . ?
C3 C4 1.550(7) . ?
C4 C5 1.368(8) . ?
C4 C9 1.375(8) . ?
C5 C6 1.382(10) . ?
C6 C7 1.330(14) . ?
C7 C8 1.385(14) . ?
C8 C9 1.363(10) . ?
C10 C15 1.381(8) . ?
C10 C11 1.384(8) . ?
C11 C12 1.352(11) . ?
C12 C13 1.357(13) . ?
C13 C14 1.361(13) . ?
C14 C15 1.393(9) . ?
O2A O2B 0.63(3) . ?
O2A C16C 1.30(2) . ?
O2B C16C 1.31(2) . ?
N1C C16C 1.358(7) . ?
N1C C24B 1.40(3) 5_575 ?
N1C C24A 1.52(2) 5_575 ?
C16C C17B 1.406(18) . ?
C16C C17A 1.606(16) . ?
C17A C17B 0.759(17) . ?
C17A C18C 1.507(16) . ?
C17A C22B 1.60(2) 5_575 ?
C18C C17B 1.237(18) . ?
C18C C23C 1.423(7) . ?
C18C C19A 1.485(12) . ?
C18C C19B 1.495(12) . ?
C19A C19B 1.281(16) . ?
C19A C20A 1.542(17) . ?
C19A C24B 1.74(4) . ?
C19A C20B 2.03(2) . ?
C20A C20B 1.169(17) . ?
C20A C21A 1.344(16) . ?
C20A C21B 1.51(2) . ?
C20A C19B 1.753(18) . ?
C21A C21B 1.127(17) . ?
C21A C22A 1.452(16) . ?
C21A C22B 1.518(17) . ?
C22A C22B 1.228(16) . ?
C22A C21B 1.399(19) . ?
C22A C23C 1.404(12) . ?
C23C C24A 1.31(2) 5_575 ?
C23C C24B 1.44(2) 5_575 ?
C23C C22B 1.590(12) . ?
C24A C24B 0.50(5) . ?
C24A C23C 1.31(2) 5_575 ?
C24A N1C 1.52(2) 5_575 ?
C19B C20B 1.367(15) . ?
C22B C17A 1.60(2) 5_575 ?
C24B N1C 1.40(3) 5_575 ?
C24B C23C 1.44(2) 5_575 ?
C21B C20B 1.44(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -167(27) 2 . . . ?
C1 C2 C3 O1 -64(5) . . . . ?
C1 C2 C3 C10 58(5) . . . . ?
C1 C2 C3 C4 179(100) . . . . ?
O1 C3 C4 C5 15.5(6) . . . . ?
C2 C3 C4 C5 133.6(5) . . . . ?
C10 C3 C4 C5 -106.3(6) . . . . ?
O1 C3 C4 C9 -167.5(5) . . . . ?
C2 C3 C4 C9 -49.3(6) . . . . ?
C10 C3 C4 C9 70.8(6) . . . . ?
C9 C4 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 C6 177.0(6) . . . . ?
C4 C5 C6 C7 0.3(13) . . . . ?
C5 C6 C7 C8 0.3(16) . . . . ?
C6 C7 C8 C9 -0.9(15) . . . . ?
C7 C8 C9 C4 1.0(12) . . . . ?
C5 C4 C9 C8 -0.5(9) . . . . ?
C3 C4 C9 C8 -177.6(6) . . . . ?
O1 C3 C10 C15 164.3(4) . . . . ?
C2 C3 C10 C15 43.3(6) . . . . ?
C4 C3 C10 C15 -77.2(6) . . . . ?
O1 C3 C10 C11 -16.6(6) . . . . ?
C2 C3 C10 C11 -137.5(5) . . . . ?
C4 C3 C10 C11 101.9(5) . . . . ?
C15 C10 C11 C12 -0.6(8) . . . . ?
C3 C10 C11 C12 -179.7(5) . . . . ?
C10 C11 C12 C13 0.6(11) . . . . ?
C11 C12 C13 C14 -0.2(13) . . . . ?
C12 C13 C14 C15 -0.1(13) . . . . ?
C11 C10 C15 C14 0.2(8) . . . . ?
C3 C10 C15 C14 179.4(5) . . . . ?
C13 C14 C15 C10 0.1(10) . . . . ?
O2B O2A C16C N1C 101(4) . . . . ?
O2B O2A C16C C17B -108(4) . . . . ?
O2B O2A C16C C17A -74(5) . . . . ?
O2A O2B C16C N1C -94(4) . . . . ?
O2A O2B C16C C17B 92(5) . . . . ?
O2A O2B C16C C17A 120(4) . . . . ?
C24B N1C C16C O2A -176.9(18) 5_575 . . . ?
C24A N1C C16C O2A 161.5(15) 5_575 . . . ?
C24B N1C C16C O2B -145.3(18) 5_575 . . . ?
C24A N1C C16C O2B -166.8(16) 5_575 . . . ?
C24B N1C C16C C17B 29.1(19) 5_575 . . . ?
C24A N1C C16C C17B 7.6(18) 5_575 . . . ?
C24B N1C C16C C17A -1.7(19) 5_575 . . . ?
C24A N1C C16C C17A -23.2(17) 5_575 . . . ?
O2A C16C C17A C17B -98(3) . . . . ?
O2B C16C C17A C17B -128(3) . . . . ?
N1C C16C C17A C17B 87(3) . . . . ?
O2A C16C C17A C18C -139.1(12) . . . . ?
O2B C16C C17A C18C -168.4(12) . . . . ?
N1C C16C C17A C18C 46.0(14) . . . . ?
C17B C16C C17A C18C -41(2) . . . . ?
O2A C16C C17A C22B 108.1(16) . . . 5_575 ?
O2B C16C C17A C22B 78.8(16) . . . 5_575 ?
N1C C16C C17A C22B -66.8(13) . . . 5_575 ?
C17B C16C C17A C22B -153(3) . . . 5_575 ?
C22B C17A C18C C17B 169(3) 5_575 . . . ?
C16C C17A C18C C17B 44.3(19) . . . . ?
C17B C17A C18C C23C -94(3) . . . . ?
C22B C17A C18C C23C 75.6(11) 5_575 . . . ?
C16C C17A C18C C23C -49.4(13) . . . . ?
C17B C17A C18C C19A 137(2) . . . . ?
C22B C17A C18C C19A -53.8(13) 5_575 . . . ?
C16C C17A C18C C19A -178.9(9) . . . . ?
C17B C17A C18C C19B 81(3) . . . . ?
C22B C17A C18C C19B -109.2(11) 5_575 . . . ?
C16C C17A C18C C19B 125.7(10) . . . . ?
C17B C18C C19A C19B -82.1(15) . . . . ?
C23C C18C C19A C19B 116.3(8) . . . . ?
C17A C18C C19A C19B -108.6(11) . . . . ?
C17B C18C C19A C20A -146.8(14) . . . . ?
C23C C18C C19A C20A 51.7(12) . . . . ?
C19B C18C C19A C20A -64.6(11) . . . . ?
C17A C18C C19A C20A -173.2(12) . . . . ?
C17B C18C C19A C24B 88.6(17) . . . . ?
C23C C18C C19A C24B -73.0(12) . . . . ?
C19B C18C C19A C24B 170.7(14) . . . . ?
C17A C18C C19A C24B 62.1(15) . . . . ?
C17B C18C C19A C20B -117.3(14) . . . . ?
C23C C18C C19A C20B 81.1(8) . . . . ?
C19B C18C C19A C20B -35.2(7) . . . . ?
C17A C18C C19A C20B -143.8(10) . . . . ?
C19B C19A C20A C20B 1.9(11) . . . . ?
C18C C19A C20A C20B 59.3(13) . . . . ?
C24B C19A C20A C20B -170.3(12) . . . . ?
C19B C19A C20A C21A -113.2(16) . . . . ?
C18C C19A C20A C21A -55.8(19) . . . . ?
C24B C19A C20A C21A 74.5(17) . . . . ?
C20B C19A C20A C21A -115.1(19) . . . . ?
C19B C19A C20A C21B -61.0(18) . . . . ?
C18C C19A C20A C21B -4(2) . . . . ?
C24B C19A C20A C21B 126.8(17) . . . . ?
C20B C19A C20A C21B -62.9(17) . . . . ?
C18C C19A C20A C19B 57.4(9) . . . . ?
C24B C19A C20A C19B -172.2(12) . . . . ?
C20B C19A C20A C19B -1.9(11) . . . . ?
C20B C20A C21A C21B 3.8(15) . . . . ?
C19A C20A C21A C21B 110.9(17) . . . . ?
C19B C20A C21A C21B 59.6(18) . . . . ?
C20B C20A C21A C22A -51.8(18) . . . . ?
C21B C20A C21A C22A -55.6(13) . . . . ?
C19A C20A C21A C22A 55(2) . . . . ?
C19B C20A C21A C22A 4(2) . . . . ?
C20B C20A C21A C22B -104.1(19) . . . . ?
C21B C20A C21A C22B -107.9(18) . . . . ?
C19A C20A C21A C22B 3(2) . . . . ?
C19B C20A C21A C22B -48(3) . . . . ?
C21B C21A C22A C22B -177.5(15) . . . . ?
C20A C21A C22A C22B -115.6(16) . . . . ?
C20A C21A C22A C21B 61.9(14) . . . . ?
C22B C21A C22A C21B 177.5(15) . . . . ?
C21B C21A C22A C23C -118.0(16) . . . . ?
C20A C21A C22A C23C -56(2) . . . . ?
C22B C21A C22A C23C 59.5(11) . . . . ?
C22B C22A C23C C24A -96.7(14) . . . 5_575 ?
C21B C22A C23C C24A 153.9(17) . . . 5_575 ?
C21A C22A C23C C24A -153.2(15) . . . 5_575 ?
C22B C22A C23C C18C 113.6(9) . . . . ?
C21B C22A C23C C18C 4.1(19) . . . . ?
C21A C22A C23C C18C 57.1(15) . . . . ?
C22B C22A C23C C24B -84(2) . . . 5_575 ?
C21B C22A C23C C24B 167(2) . . . 5_575 ?
C21A C22A C23C C24B -140(2) . . . 5_575 ?
C21B C22A C23C C22B -109.4(17) . . . . ?
C21A C22A C23C C22B -56.5(12) . . . . ?
C17B C18C C23C C24A -5(2) . . . 5_575 ?
C19A C18C C23C C24A 158.5(16) . . . 5_575 ?
C19B C18C C23C C24A -145.8(16) . . . 5_575 ?
C17A C18C C23C C24A 29.1(18) . . . 5_575 ?
C17B C18C C23C C22A 140.9(12) . . . . ?
C19A C18C C23C C22A -55.1(10) . . . . ?
C19B C18C C23C C22A 0.6(11) . . . . ?
C17A C18C C23C C22A 175.5(10) . . . . ?
C17B C18C C23C C24B -25(2) . . . 5_575 ?
C19A C18C C23C C24B 138.9(17) . . . 5_575 ?
C19B C18C C23C C24B -165.4(18) . . . 5_575 ?
C17A C18C C23C C24B 9(2) . . . 5_575 ?
C17B C18C C23C C22B -165.6(11) . . . . ?
C19A C18C C23C C22B -1.6(11) . . . . ?
C19B C18C C23C C22B 54.0(12) . . . . ?
C17A C18C C23C C22B -131.1(11) . . . . ?
C22B C17A C17B C18C -27(8) 5_575 . . . ?
C16C C17A C17B C18C -128.1(15) . . . . ?
C18C C17A C17B C16C 128.1(15) . . . . ?
C22B C17A C17B C16C 101(7) 5_575 . . . ?
C23C C18C C17B C17A 104(2) . . . . ?
C19A C18C C17B C17A -57(3) . . . . ?
C19B C18C C17B C17A -111(2) . . . . ?
C23C C18C C17B C16C 9(2) . . . . ?
C19A C18C C17B C16C -151.6(13) . . . . ?
C19B C18C C17B C16C 154.1(15) . . . . ?
C17A C18C C17B C16C -95(3) . . . . ?
O2A C16C C17B C17A 101(3) . . . . ?
O2B C16C C17B C17A 67(3) . . . . ?
N1C C16C C17B C17A -107(2) . . . . ?
O2A C16C C17B C18C -161.8(16) . . . . ?
O2B C16C C17B C18C 164.0(15) . . . . ?
N1C C16C C17B C18C -10(2) . . . . ?
C17A C16C C17B C18C 97(3) . . . . ?
C18C C19A C19B C20B -119.3(9) . . . . ?
C20A C19A C19B C20B -1.6(9) . . . . ?
C24B C19A C19B C20B 124(7) . . . . ?
C20A C19A C19B C18C 117.7(7) . . . . ?
C24B C19A C19B C18C -116(8) . . . . ?
C20B C19A C19B C18C 119.3(9) . . . . ?
C18C C19A C19B C20A -117.7(7) . . . . ?
C24B C19A C19B C20A 126(8) . . . . ?
C20B C19A C19B C20A 1.6(9) . . . . ?
C17B C18C C19B C19A 126.4(10) . . . . ?
C23C C18C C19B C19A -90.1(9) . . . . ?
C17A C18C C19B C19A 94.8(10) . . . . ?
C17B C18C C19B C20B -146.8(13) . . . . ?
C23C C18C C19B C20B -3.3(16) . . . . ?
C19A C18C C19B C20B 86.8(14) . . . . ?
C17A C18C C19B C20B -178.4(12) . . . . ?
C17B C18C C19B C20A 176.1(11) . . . . ?
C23C C18C C19B C20A -40.4(11) . . . . ?
C19A C18C C19B C20A 49.7(9) . . . . ?
C17A C18C C19B C20A 144.5(10) . . . . ?
C20B C20A C19B C19A -177.6(14) . . . . ?
C21A C20A C19B C19A 93.0(18) . . . . ?
C21B C20A C19B C19A 131.6(13) . . . . ?
C21A C20A C19B C20B -89(2) . . . . ?
C21B C20A C19B C20B -50.8(13) . . . . ?
C19A C20A C19B C20B 177.6(14) . . . . ?
C20B C20A C19B C18C 128.9(12) . . . . ?
C21A C20A C19B C18C 40(2) . . . . ?
C21B C20A C19B C18C 78.1(12) . . . . ?
C19A C20A C19B C18C -53.5(8) . . . . ?
C21B C22A C22B C21A -2.0(12) . . . . ?
C23C C22A C22B C21A -125.4(8) . . . . ?
C21B C22A C22B C17A 60(7) . . . 5_575 ?
C23C C22A C22B C17A -63(7) . . . 5_575 ?
C21A C22A C22B C17A 62(7) . . . 5_575 ?
C21B C22A C22B C23C 123.4(12) . . . . ?
C21A C22A C22B C23C 125.4(8) . . . . ?
C21B C21A C22B C22A 2.5(15) . . . . ?
C20A C21A C22B C22A 87.7(18) . . . . ?
C21B C21A C22B C17A -168.2(14) . . . 5_575 ?
C20A C21A C22B C17A -82.9(18) . . . 5_575 ?
C22A C21A C22B C17A -170.7(13) . . . 5_575 ?
C21B C21A C22B C23C -42.4(16) . . . . ?
C20A C21A C22B C23C 42.9(19) . . . . ?
C22A C21A C22B C23C -44.8(8) . . . . ?
C24A C23C C22B C22A 105.0(16) 5_575 . . . ?
C18C C23C C22B C22A -92.5(10) . . . . ?
C24B C23C C22B C22A 126.6(17) 5_575 . . . ?
C24A C23C C22B C21A 152.6(16) 5_575 . . . ?
C22A C23C C22B C21A 47.6(10) . . . . ?
C18C C23C C22B C21A -44.9(13) . . . . ?
C24B C23C C22B C21A 174.3(17) 5_575 . . . ?
C24A C23C C22B C17A -84.8(17) 5_575 . . 5_575 ?
C22A C23C C22B C17A 170.2(13) . . . 5_575 ?
C18C C23C C22B C17A 77.7(12) . . . 5_575 ?
C24B C23C C22B C17A -63.2(18) 5_575 . . 5_575 ?
C23C C24A C24B N1C -112.9(13) 5_575 . . 5_575 ?
N1C C24A C24B C23C 112.9(13) 5_575 . . 5_575 ?
C23C C24A C24B C19A 73(8) 5_575 . . . ?
N1C C24A C24B C19A -175(8) 5_575 . . . ?
C19B C19A C24B C24A 49(13) . . . . ?
C18C C19A C24B C24A -64(9) . . . . ?
C20A C19A C24B C24A 172(8) . . . . ?
C20B C19A C24B C24A 163(8) . . . . ?
C19B C19A C24B N1C -125(7) . . . 5_575 ?
C18C C19A C24B N1C 123.0(13) . . . 5_575 ?
C20A C19A C24B N1C -1.1(18) . . . 5_575 ?
C20B C19A C24B N1C -10(3) . . . 5_575 ?
C19B C19A C24B C23C 110(7) . . . 5_575 ?
C18C C19A C24B C23C -2.4(17) . . . 5_575 ?
C20A C19A C24B C23C -126.5(12) . . . 5_575 ?
C20B C19A C24B C23C -135.7(14) . . . 5_575 ?
C20A C21A C21B C22A -119.6(8) . . . . ?
C22B C21A C21B C22A -2.1(12) . . . . ?
C20A C21A C21B C20B -3.0(12) . . . . ?
C22A C21A C21B C20B 116.6(12) . . . . ?
C22B C21A C21B C20B 114.6(13) . . . . ?
C22A C21A C21B C20A 119.6(8) . . . . ?
C22B C21A C21B C20A 117.6(12) . . . . ?
C22B C22A C21B C21A 2.6(15) . . . . ?
C23C C22A C21B C21A 90.6(18) . . . . ?
C22B C22A C21B C20B -94.2(19) . . . . ?
C23C C22A C21B C20B -6(3) . . . . ?
C21A C22A C21B C20B -96.8(16) . . . . ?
C22B C22A C21B C20A -47.4(17) . . . . ?
C23C C22A C21B C20A 41(2) . . . . ?
C21A C22A C21B C20A -50.0(11) . . . . ?
C20B C20A C21B C21A -176.0(16) . . . . ?
C19A C20A C21B C21A -95.2(18) . . . . ?
C19B C20A C21B C21A -133.7(12) . . . . ?
C20B C20A C21B C22A -119.7(15) . . . . ?
C21A C20A C21B C22A 56.3(13) . . . . ?
C19A C20A C21B C22A -39(2) . . . . ?
C19B C20A C21B C22A -77.4(14) . . . . ?
C21A C20A C21B C20B 176.0(16) . . . . ?
C19A C20A C21B C20B 80.8(16) . . . . ?
C19B C20A C21B C20B 42.3(9) . . . . ?
C21A C20A C20B C19B 117.4(11) . . . . ?
C21B C20A C20B C19B 120.5(10) . . . . ?
C19A C20A C20B C19B -1.7(10) . . . . ?
C21A C20A C20B C21B -3.1(12) . . . . ?
C19A C20A C20B C21B -122.2(10) . . . . ?
C19B C20A C20B C21B -120.5(10) . . . . ?
C21A C20A C20B C19A 119.1(12) . . . . ?
C21B C20A C20B C19A 122.2(10) . . . . ?
C19B C20A C20B C19A 1.7(10) . . . . ?
C19A C19B C20B C20A 2.1(12) . . . . ?
C18C C19B C20B C20A -63.9(14) . . . . ?
C19A C19B C20B C21B 67.4(15) . . . . ?
C18C C19B C20B C21B 1(2) . . . . ?
C20A C19B C20B C21B 65.3(15) . . . . ?
C18C C19B C20B C19A -66.0(11) . . . . ?
C20A C19B C20B C19A -2.1(12) . . . . ?
C21A C21B C20B C20A 3.6(14) . . . . ?
C22A C21B C20B C20A 78.4(18) . . . . ?
C21A C21B C20B C19B -71.9(18) . . . . ?
C22A C21B C20B C19B 3(2) . . . . ?
C20A C21B C20B C19B -75.5(14) . . . . ?
C21A C21B C20B C19A -36.6(15) . . . . ?
C22A C21B C20B C19A 38.2(18) . . . . ?
C20A C21B C20B C19A -40.1(8) . . . . ?
C19B C19A C20B C20A -177.3(16) . . . . ?
C18C C19A C20B C20A -125.0(12) . . . . ?
C24B C19A C20B C20A 15.3(19) . . . . ?
C18C C19A C20B C19B 52.2(9) . . . . ?
C20A C19A C20B C19B 177.3(16) . . . . ?
C24B C19A C20B C19B -167.4(18) . . . . ?
C19B C19A C20B C21B -123.9(13) . . . . ?
C18C C19A C20B C21B -71.7(10) . . . . ?
C20A C19A C20B C21B 53.4(12) . . . . ?
C24B C19A C20B C21B 68.7(18) . . . . ?
