#------------------------------------------------------------------------------
#$Date: 2020-03-27 01:51:06 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134556.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_4134556
loop_
_publ_author_name
'Ning, YingYing'
'Liu, Yi-Wei'
'Yang, Zi-Shu'
'Yao, Yuhang'
'Kang, Lei'
'Sessler, Jonathan L.'
'Zhang, Jun-Long'
_publ_section_title
;
 Split and Use: Structural Isomers for Diagnosis and Therapy.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01155
_journal_year                    2020
_chemical_formula_sum            'C62 H16 F32 N6.67 O5.33'
_chemical_formula_weight         1547.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.604(4)
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   8.0988(4)
_cell_length_b                   27.1807(12)
_cell_length_c                   20.3015(9)
_cell_measurement_reflns_used    5035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3100
_cell_measurement_theta_min      3.9090
_cell_volume                     4429.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17279
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.059
_diffrn_reflns_theta_min         3.925
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+20.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3082
_refine_ls_wR_factor_ref         0.3229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5949
_reflns_number_total             8398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01155_si_004.cif
_cod_data_source_block           20180111
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134556
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4586(6) 0.68782(18) 0.8590(2) 0.0548(11) Uani 1 1 d . . . . .
O2 O 0.3127(7) 0.7581(2) 0.8441(3) 0.0703(15) Uani 1 1 d . . . . .
O3 O 1.1304(6) 0.60900(18) 0.6053(2) 0.0556(12) Uani 1 1 d . . . . .
O4 O 1.0783(9) 0.6351(2) 0.4958(3) 0.0836(18) Uani 1 1 d . . . . .
N1 N 0.5911(7) 0.6865(2) 0.7676(3) 0.0478(12) Uani 1 1 d . . . . .
N2 N 0.8327(7) 0.60799(19) 0.7683(3) 0.0467(12) Uani 1 1 d . . . . .
H2A H 0.8013 0.6330 0.7438 0.056 Uiso 1 1 calc R U . . .
N3 N 0.9183(7) 0.6497(2) 0.6442(2) 0.0465(12) Uani 1 1 d . . . . .
N4 N 0.6702(7) 0.7275(2) 0.6433(3) 0.0480(12) Uani 1 1 d . . . . .
H4A H 0.7118 0.7056 0.6712 0.058 Uiso 1 1 calc R U . . .
N5 N 1.3515(14) 0.6658(4) 0.5184(6) 0.110(3) Uani 1 1 d . . . . .
F15 F 0.8303(6) 0.52761(17) 0.9039(2) 0.0731(13) Uani 1 1 d . . . . .
F16 F 1.0777(6) 0.50469(16) 0.8183(2) 0.0684(12) Uani 1 1 d . . . . .
F17 F 0.6200(6) 0.79148(18) 0.4924(2) 0.0729(13) Uani 1 1 d . . . . .
F18 F 0.3995(6) 0.82264(18) 0.5836(2) 0.0722(13) Uani 1 1 d . . . . .
F19 F 0.3201(6) 0.5847(2) 0.8550(2) 0.0861(16) Uani 1 1 d . . . . .
F20 F 0.2057(8) 0.5512(3) 0.9651(3) 0.121(2) Uani 1 1 d . . . . .
F21 F 0.4080(10) 0.5521(3) 1.0831(3) 0.132(3) Uani 1 1 d . . . . .
F22 F 0.7227(10) 0.5854(3) 1.0893(3) 0.123(3) Uani 1 1 d . . . . .
F23 F 0.8382(6) 0.6182(2) 0.9795(2) 0.0834(15) Uani 1 1 d . . . . .
F24 F 0.9515(6) 0.47792(18) 0.6766(3) 0.0786(13) Uani 1 1 d . . . . .
F25 F 1.1630(9) 0.4065(2) 0.6529(3) 0.1046(19) Uani 1 1 d . . . . .
F26 F 1.4920(8) 0.4270(2) 0.6547(3) 0.112(2) Uani 1 1 d . . . . .
F27 F 1.6077(7) 0.5191(3) 0.6872(3) 0.1055(19) Uani 1 1 d . . . . .
F28 F 1.3964(6) 0.59024(18) 0.7120(2) 0.0723(12) Uani 1 1 d . . . . .
F29 F 1.0546(7) 0.79494(19) 0.5445(3) 0.0819(14) Uani 1 1 d . . . . .
F30 F 1.1162(9) 0.8316(3) 0.4267(4) 0.121(2) Uani 1 1 d . . . . .
F31 F 0.9830(9) 0.7880(3) 0.3119(3) 0.134(3) Uani 1 1 d . . . . .
F32 F 0.7923(10) 0.7067(3) 0.3153(2) 0.124(3) Uani 1 1 d . . . . .
F33 F 0.7266(8) 0.6707(2) 0.4327(3) 0.0933(16) Uani 1 1 d . . . . .
F34 F 0.5387(6) 0.86268(19) 0.7266(3) 0.0863(15) Uani 1 1 d . . . . .
F35 F 0.3029(8) 0.93353(18) 0.7205(3) 0.0965(17) Uani 1 1 d . . . . .
F36 F -0.0236(7) 0.9079(2) 0.7050(3) 0.0981(18) Uani 1 1 d . . . . .
F37 F -0.1146(6) 0.8131(2) 0.6892(3) 0.0817(14) Uani 1 1 d . . . . .
F38 F 0.1191(5) 0.74240(17) 0.6947(2) 0.0677(11) Uani 1 1 d . . . . .
C1 C 0.4885(8) 0.7273(3) 0.7631(3) 0.0479(14) Uani 1 1 d . . . . .
C2 C 0.4045(9) 0.7296(3) 0.8230(3) 0.0511(15) Uani 1 1 d . . . . .
C3 C 0.5695(8) 0.6643(3) 0.8233(3) 0.0477(14) Uani 1 1 d . . . . .
C4 C 0.6438(8) 0.6209(2) 0.8521(3) 0.0485(14) Uani 1 1 d . . . . .
C5 C 0.7664(8) 0.5953(2) 0.8252(3) 0.0475(14) Uani 1 1 d . . . . .
C6 C 0.8552(9) 0.5518(3) 0.8496(3) 0.0528(16) Uani 1 1 d . . . . .
C7 C 0.9681(9) 0.5409(3) 0.8096(3) 0.0547(16) Uani 1 1 d . . . . .
C8 C 0.9554(8) 0.5756(2) 0.7554(3) 0.0482(14) Uani 1 1 d . . . . .
C9 C 1.0459(8) 0.5768(2) 0.7027(3) 0.0480(14) Uani 1 1 d . . . . .
C10 C 1.0263(8) 0.6131(3) 0.6526(3) 0.0477(14) Uani 1 1 d . . . . .
C11 C 1.0981(9) 0.6513(3) 0.5611(3) 0.0540(16) Uani 1 1 d . . . . .
C12 C 0.9460(8) 0.6733(2) 0.5865(3) 0.0462(14) Uani 1 1 d . . . . .
C13 C 0.8547(9) 0.7112(3) 0.5567(3) 0.0493(15) Uani 1 1 d . . . . .
C14 C 0.7217(8) 0.7353(3) 0.5825(3) 0.0484(15) Uani 1 1 d . . . . .
C15 C 0.6183(9) 0.7730(3) 0.5530(3) 0.0520(15) Uani 1 1 d . . . . .
C16 C 0.5146(8) 0.7880(3) 0.5964(3) 0.0506(15) Uani 1 1 d . . . . .
C17 C 0.5436(8) 0.7590(2) 0.6542(3) 0.0486(14) Uani 1 1 d . . . . .
C18 C 0.4634(8) 0.7604(2) 0.7116(3) 0.0471(14) Uani 1 1 d . . . . .
C19 C 1.2492(11) 0.6822(3) 0.5672(5) 0.073(2) Uani 1 1 d . . . . .
H19A H 1.2189 0.7165 0.5596 0.087 Uiso 1 1 calc R U . . .
H19B H 1.3101 0.6792 0.6115 0.087 Uiso 1 1 calc R U . . .
C20 C 1.2187(17) 0.6547(5) 0.4645(6) 0.109(4) Uani 1 1 d . . . . .
H20A H 1.2562 0.6307 0.4345 0.130 Uiso 1 1 calc R U . . .
H20B H 1.1853 0.6843 0.4395 0.130 Uiso 1 1 calc R U . . .
C21 C 1.4697(18) 0.6225(6) 0.5428(9) 0.152(6) Uani 1 1 d . . . . .
H21A H 1.5339 0.6134 0.5082 0.228 Uiso 1 1 calc R U . . .
H21B H 1.5433 0.6326 0.5814 0.228 Uiso 1 1 calc R U . . .
H21C H 1.4049 0.5949 0.5538 0.228 Uiso 1 1 calc R U . . .
C22 C 0.5834(9) 0.6020(2) 0.9139(3) 0.0499(15) Uani 1 1 d . . . . .
C23 C 0.4226(10) 0.5848(3) 0.9119(4) 0.0618(18) Uani 1 1 d . . . . .
C24 C 0.3619(12) 0.5676(4) 0.9687(4) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.4647(14) 0.5678(4) 1.0275(4) 0.082(3) Uani 1 1 d . . . . .
C26 C 0.6240(13) 0.5846(4) 1.0314(4) 0.077(2) Uani 1 1 d . . . . .
C27 C 0.6816(10) 0.6015(3) 0.9745(4) 0.0598(18) Uani 1 1 d . . . . .
C28 C 1.1664(8) 0.5365(3) 0.6946(3) 0.0503(15) Uani 1 1 d . . . . .
C29 C 1.1128(10) 0.4888(3) 0.6798(4) 0.0600(18) Uani 1 1 d . . . . .
C30 C 1.2210(12) 0.4518(3) 0.6674(4) 0.073(2) Uani 1 1 d . . . . .
C31 C 1.3867(12) 0.4622(4) 0.6689(4) 0.078(2) Uani 1 1 d . . . . .
C32 C 1.4458(10) 0.5089(4) 0.6845(4) 0.071(2) Uani 1 1 d . . . . .
C33 C 1.3361(9) 0.5448(3) 0.6973(3) 0.0578(17) Uani 1 1 d . . . . .
C34 C 0.8955(9) 0.7309(3) 0.4916(3) 0.0538(17) Uani 1 1 d . . . . .
C35 C 0.9913(10) 0.7722(3) 0.4881(4) 0.0634(19) Uani 1 1 d . . . . .
C36 C 1.0228(12) 0.7915(4) 0.4280(5) 0.080(3) Uani 1 1 d . . . . .
C37 C 0.9553(14) 0.7700(5) 0.3703(5) 0.089(3) Uani 1 1 d . . . . .
C38 C 0.8589(14) 0.7288(4) 0.3717(4) 0.087(3) Uani 1 1 d . . . . .
C39 C 0.8266(11) 0.7099(3) 0.4322(4) 0.069(2) Uani 1 1 d . . . . .
C40 C 0.3356(8) 0.8003(3) 0.7132(3) 0.0499(15) Uani 1 1 d . . . . .
C41 C 0.3777(10) 0.8496(3) 0.7195(4) 0.0616(18) Uani 1 1 d . . . . .
C42 C 0.2573(12) 0.8858(3) 0.7164(4) 0.069(2) Uani 1 1 d . . . . .
C43 C 0.0930(10) 0.8737(3) 0.7077(4) 0.066(2) Uani 1 1 d . . . . .
C44 C 0.0466(9) 0.8253(3) 0.7007(3) 0.0589(18) Uani 1 1 d . . . . .
C45 C 0.1670(9) 0.7893(3) 0.7034(3) 0.0523(16) Uani 1 1 d . . . . .
C48 C 1.802(5) 0.5286(13) 0.5205(16) 0.124(12) Uani 0.5 1 d . . P . .
H48A H 1.8309 0.5611 0.5306 0.148 Uiso 0.5 1 calc R U P . .
C47 C 1.905(5) 0.4963(13) 0.5041(15) 0.17(2) Uani 0.5 1 d . . P . .
H47A H 1.8536 0.4831 0.4619 0.199 Uiso 0.5 1 calc R U P . .
H47B H 1.9033 0.4699 0.5361 0.199 Uiso 0.5 1 calc R U P . .
C46 C 1.654(7) 0.5109(16) 0.522(2) 0.25(4) Uani 0.5 1 d . . P . .
H46A H 1.5819 0.5364 0.5340 0.376 Uiso 0.5 1 calc R U P . .
H46B H 1.6113 0.4988 0.4782 0.376 Uiso 0.5 1 calc R U P . .
H46C H 1.6583 0.4845 0.5531 0.376 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C3 O1 C2 106.5(5) . . ?
C10 O3 C11 106.9(5) . . ?
C11 O4 C20 107.3(8) . . ?
C3 N1 C1 106.1(5) . . ?
C8 N2 C5 111.6(5) . . ?
C8 N2 H2A 124.2 . . ?
C5 N2 H2A 124.2 . . ?
C10 N3 C12 106.3(5) . . ?
C14 N4 C17 111.8(5) . . ?
C14 N4 H4A 124.1 . . ?
C17 N4 H4A 124.1 . . ?
C19 N5 C20 98.4(9) . . ?
C19 N5 C21 113.6(10) . . ?
C20 N5 C21 116.4(11) . . ?
C18 C1 N1 127.1(6) . . ?
C18 C1 C2 124.3(6) . . ?
N1 C1 C2 108.6(6) . . ?
O2 C2 O1 120.7(6) . . ?
O2 C2 C1 134.6(7) . . ?
O1 C2 C1 104.6(6) . . ?
N1 C3 O1 114.2(6) . . ?
N1 C3 C4 129.7(6) . . ?
O1 C3 C4 116.1(5) . . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 C22 119.3(6) . . ?
C3 C4 C22 117.7(6) . . ?
N2 C5 C4 125.7(6) . . ?
N2 C5 C6 105.2(6) . . ?
C4 C5 C6 129.1(6) . . ?
F15 C6 C7 126.1(7) . . ?
F15 C6 C5 125.0(6) . . ?
C7 C6 C5 108.9(6) . . ?
F16 C7 C6 125.9(7) . . ?
F16 C7 C8 124.6(6) . . ?
C6 C7 C8 109.5(6) . . ?
C9 C8 N2 127.1(6) . . ?
C9 C8 C7 128.2(6) . . ?
N2 C8 C7 104.8(5) . . ?
C8 C9 C10 123.9(6) . . ?
C8 C9 C28 119.5(6) . . ?
C10 C9 C28 116.5(6) . . ?
N3 C10 O3 115.5(6) . . ?
N3 C10 C9 129.0(6) . . ?
O3 C10 C9 115.5(6) . . ?
O4 C11 O3 109.0(6) . . ?
O4 C11 C19 104.5(6) . . ?
O3 C11 C19 108.5(6) . . ?
O4 C11 C12 116.9(6) . . ?
O3 C11 C12 100.9(5) . . ?
C19 C11 C12 116.6(6) . . ?
C13 C12 N3 126.1(6) . . ?
C13 C12 C11 124.3(6) . . ?
N3 C12 C11 109.5(5) . . ?
C12 C13 C14 125.4(6) . . ?
C12 C13 C34 119.4(6) . . ?
C14 C13 C34 115.3(6) . . ?
N4 C14 C15 105.1(5) . . ?
N4 C14 C13 126.7(6) . . ?
C15 C14 C13 128.2(6) . . ?
F17 C15 C16 124.7(6) . . ?
F17 C15 C14 126.2(6) . . ?
C16 C15 C14 109.2(6) . . ?
F18 C16 C15 124.5(6) . . ?
F18 C16 C17 126.6(6) . . ?
C15 C16 C17 108.8(6) . . ?
N4 C17 C16 105.1(5) . . ?
N4 C17 C18 125.7(6) . . ?
C16 C17 C18 129.2(6) . . ?
C1 C18 C17 125.1(6) . . ?
C1 C18 C40 119.3(6) . . ?
C17 C18 C40 115.5(6) . . ?
N5 C19 C11 108.1(8) . . ?
N5 C19 H19A 110.1 . . ?
C11 C19 H19A 110.1 . . ?
N5 C19 H19B 110.1 . . ?
C11 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N5 C20 O4 106.6(8) . . ?
N5 C20 H20A 110.4 . . ?
O4 C20 H20A 110.4 . . ?
N5 C20 H20B 110.4 . . ?
O4 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.2(6) . . ?
C27 C22 C4 122.6(6) . . ?
C23 C22 C4 120.2(6) . . ?
F19 C23 C22 120.2(6) . . ?
F19 C23 C24 118.1(7) . . ?
C22 C23 C24 121.7(7) . . ?
F20 C24 C25 121.0(7) . . ?
F20 C24 C23 120.2(8) . . ?
C25 C24 C23 118.8(8) . . ?
F21 C25 C26 119.0(9) . . ?
F21 C25 C24 119.9(9) . . ?
C26 C25 C24 121.1(7) . . ?
F22 C26 C25 120.7(8) . . ?
F22 C26 C27 120.2(9) . . ?
C25 C26 C27 119.1(8) . . ?
F23 C27 C22 119.8(6) . . ?
F23 C27 C26 118.1(7) . . ?
C22 C27 C26 122.1(7) . . ?
C29 C28 C33 116.2(7) . . ?
C29 C28 C9 121.3(6) . . ?
C33 C28 C9 122.4(6) . . ?
F24 C29 C30 118.1(7) . . ?
F24 C29 C28 119.7(7) . . ?
C30 C29 C28 122.2(8) . . ?
F25 C30 C31 120.7(8) . . ?
F25 C30 C29 119.9(9) . . ?
C31 C30 C29 119.4(8) . . ?
F26 C31 C30 120.0(9) . . ?
F26 C31 C32 119.7(9) . . ?
C30 C31 C32 120.3(8) . . ?
F27 C32 C33 120.3(9) . . ?
F27 C32 C31 120.7(8) . . ?
C33 C32 C31 119.0(8) . . ?
F28 C33 C32 118.0(7) . . ?
F28 C33 C28 119.1(7) . . ?
C32 C33 C28 122.8(8) . . ?
C35 C34 C39 117.2(7) . . ?
C35 C34 C13 121.9(7) . . ?
C39 C34 C13 120.7(7) . . ?
F29 C35 C34 119.2(6) . . ?
F29 C35 C36 118.9(8) . . ?
C34 C35 C36 121.9(9) . . ?
F30 C36 C37 120.1(9) . . ?
F30 C36 C35 120.1(10) . . ?
C37 C36 C35 119.8(10) . . ?
F31 C37 C36 121.0(12) . . ?
F31 C37 C38 119.0(11) . . ?
C36 C37 C38 120.0(8) . . ?
F32 C38 C37 121.0(9) . . ?
F32 C38 C39 119.3(12) . . ?
C37 C38 C39 119.8(9) . . ?
F33 C39 C34 119.7(7) . . ?
F33 C39 C38 119.0(9) . . ?
C34 C39 C38 121.2(10) . . ?
C41 C40 C45 116.6(7) . . ?
C41 C40 C18 122.6(6) . . ?
C45 C40 C18 120.7(6) . . ?
F34 C41 C42 119.0(7) . . ?
F34 C41 C40 119.4(7) . . ?
C42 C41 C40 121.5(8) . . ?
F35 C42 C43 119.8(8) . . ?
F35 C42 C41 119.8(8) . . ?
C43 C42 C41 120.3(8) . . ?
F36 C43 C42 121.1(8) . . ?
F36 C43 C44 119.1(8) . . ?
C42 C43 C44 119.8(7) . . ?
F37 C44 C43 120.3(7) . . ?
F37 C44 C45 120.0(7) . . ?
C43 C44 C45 119.7(7) . . ?
F38 C45 C44 118.8(7) . . ?
F38 C45 C40 119.1(6) . . ?
C44 C45 C40 122.1(7) . . ?
C47 C48 C46 113(4) . . ?
C47 C48 H48A 123.6 . . ?
C46 C48 H48A 123.6 . . ?
C48 C47 C47 128(4) . 3_966 ?
C48 C47 H47A 105.3 . . ?
C47 C47 H47A 105.3 3_966 . ?
C48 C47 H47B 105.3 . . ?
C47 C47 H47B 105.3 3_966 . ?
H47A C47 H47B 106.0 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 1.383(8) . ?
O1 C2 1.389(8) . ?
O2 C2 1.193(8) . ?
O3 C10 1.364(7) . ?
O3 C11 1.460(8) . ?
O4 C11 1.388(9) . ?
O4 C20 1.474(12) . ?
N1 C3 1.313(8) . ?
N1 C1 1.383(9) . ?
N2 C8 1.379(8) . ?
N2 C5 1.381(8) . ?
N2 H2A 0.8600 . ?
N3 C10 1.320(8) . ?
N3 C12 1.380(8) . ?
N4 C14 1.371(8) . ?
N4 C17 1.377(8) . ?
N4 H4A 0.8600 . ?
N5 C19 1.445(11) . ?
N5 C20 1.459(16) . ?
N5 C21 1.556(17) . ?
F15 C6 1.323(7) . ?
F16 C7 1.322(8) . ?
F17 C15 1.331(7) . ?
F18 C16 1.326(8) . ?
F19 C23 1.331(9) . ?
F20 C24 1.334(10) . ?
F21 C25 1.344(9) . ?
F22 C26 1.332(10) . ?
F23 C27 1.338(9) . ?
F24 C29 1.333(9) . ?
F25 C30 1.336(10) . ?
F26 C31 1.338(10) . ?
F27 C32 1.334(10) . ?
F28 C33 1.347(9) . ?
F29 C35 1.342(10) . ?
F30 C36 1.329(12) . ?
F31 C37 1.329(9) . ?
F32 C38 1.341(12) . ?
F33 C39 1.339(11) . ?
F34 C41 1.341(9) . ?
F35 C42 1.347(10) . ?
F36 C43 1.321(9) . ?
F37 C44 1.337(9) . ?
F38 C45 1.338(8) . ?
C1 C18 1.373(9) . ?
C1 C2 1.471(9) . ?
C3 C4 1.415(10) . ?
C4 C5 1.382(9) . ?
C4 C22 1.498(9) . ?
C5 C6 1.437(9) . ?
C6 C7 1.335(10) . ?
C7 C8 1.440(9) . ?
C8 C9 1.375(9) . ?
C9 C10 1.411(9) . ?
C9 C28 1.491(9) . ?
C11 C19 1.476(12) . ?
C11 C12 1.519(9) . ?
C12 C13 1.362(9) . ?
C13 C14 1.418(9) . ?
C13 C34 1.502(9) . ?
C14 C15 1.406(9) . ?
C15 C16 1.358(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.408(9) . ?
C18 C40 1.502(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.373(10) . ?
C22 C23 1.379(10) . ?
C23 C24 1.392(10) . ?
C24 C25 1.363(13) . ?
C25 C26 1.361(14) . ?
C26 C27 1.381(11) . ?
C28 C29 1.386(10) . ?
C28 C33 1.387(10) . ?
C29 C30 1.379(11) . ?
C30 C31 1.367(13) . ?
C31 C32 1.380(14) . ?
C32 C33 1.367(11) . ?
C34 C35 1.372(11) . ?
C34 C39 1.383(11) . ?
C35 C36 1.382(11) . ?
C36 C37 1.359(16) . ?
C37 C38 1.367(16) . ?
C38 C39 1.386(12) . ?
C40 C41 1.384(10) . ?
C40 C45 1.386(10) . ?
C41 C42 1.382(11) . ?
C42 C43 1.360(12) . ?
C43 C44 1.369(12) . ?
C44 C45 1.377(10) . ?
C48 C47 1.28(5) . ?
C48 C46 1.30(6) . ?
C48 H48A 0.9300 . ?
C47 C47 1.58(8) 3_966 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
