#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:50:33 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177727 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/07/1540719.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_1540719
loop_
_publ_author_name
'Akdeniz, Ali'
'Minami, Tsuyoshi'
'Watanabe, Sagiri'
'Yokoyama, Maki'
'Ema, Tadashi'
'Anzenbacher, Pavel'
_publ_section_title
;
 Determination of enantiomeric excess of carboxylates by fluorescent
 macrocyclic sensors
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2016
_journal_paper_doi               10.1039/C5SC04235F
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C61 H44 Cl3 N7 O11'
_chemical_formula_sum            'C61 H44 Cl3 N7 O11'
_chemical_formula_weight         1157.42
_chemical_melting_point          547
_chemical_name_systematic        'chemosensor S2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.617(11)
_cell_length_b                   16.200(19)
_cell_length_c                   37.85(5)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     5897(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_laue_measured_fraction_full 0.962
_diffrn_reflns_laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            25878
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.767
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2392.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details
;
 Flack x determined using 993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.15(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     747
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                4188
_reflns_number_total             11534
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04235f2.cif
_cod_data_source_block           20150611ema_p
_cod_depositor_comments          'Adding full bibliography for 1540719.cif.'
_cod_database_code               1540719
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl71 Cl 0.4891(8) 0.6780(3) 0.03149(15) 0.156(3) Uani 1 4 d .
Cl72 Cl 0.5142(10) 0.8004(4) 0.08777(15) 0.201(4) Uani 1 4 d .
Cl73 Cl 0.2437(8) 0.7425(4) 0.0659(3) 0.214(4) Uani 1 4 d .
O1 O 0.7294(9) 0.2710(5) 0.08262(19) 0.054(2) Uani 1 4 d .
O2 O 1.0104(10) 0.1583(5) 0.0368(2) 0.063(2) Uani 1 4 d .
O3 O 1.1239(16) -0.1128(7) 0.2133(3) 0.130(5) Uani 1 4 d .
O4 O 1.1298(10) -0.2009(6) 0.3415(2) 0.069(3) Uani 1 4 d .
O5 O 1.0002(11) -0.1330(5) 0.3815(3) 0.078(3) Uani 1 4 d .
O6 O 0.7391(10) 0.1248(4) 0.3457(2) 0.059(2) Uani 1 4 d .
O7 O 0.3731(10) 0.4747(6) 0.2203(2) 0.072(3) Uani 1 4 d .
O8 O 0.5834(9) 0.4146(5) 0.1447(2) 0.057(2) Uani 1 4 d .
O9 O 0.9616(13) -0.2109(7) 0.1043(3) 0.098(4) Uani 1 4 d .
O10 O 0.7531(10) 0.7643(5) 0.3302(2) 0.073(3) Uani 1 4 d .
O61 O 0.7987(11) 0.1451(6) 0.2040(2) 0.073(3) Uani 1 4 d .
N1 N 0.9442(11) 0.1619(6) 0.0966(3) 0.056(3) Uani 1 4 d .
N2 N 1.0204(10) 0.0896(5) 0.1478(3) 0.046(2) Uani 1 4 d .
N3 N 1.0751(11) 0.0238(6) 0.2017(3) 0.058(3) Uani 1 4 d .
N4 N 1.0505(14) -0.1416(7) 0.3505(3) 0.071(3) Uani 1 4 d .
N5 N 0.7470(11) 0.1696(6) 0.2868(3) 0.052(3) Uani 1 4 d .
N6 N 0.6391(10) 0.2729(6) 0.2529(3) 0.048(2) Uani 1 4 d .
N7 N 0.5389(10) 0.3713(6) 0.2144(3) 0.055(3) Uani 1 4 d .
C1 C 0.5497(13) 0.3710(8) 0.0700(3) 0.052(3) Uani 1 4 d .
C2 C 0.4067(14) 0.3864(7) 0.0597(3) 0.048(3) Uani 1 4 d .
C3 C 0.3446(14) 0.4692(9) 0.0607(3) 0.060(4) Uani 1 4 d .
C4 C 0.2070(17) 0.4870(9) 0.0493(4) 0.082(5) Uani 1 4 d .
C5 C 0.1203(15) 0.4222(8) 0.0340(4) 0.068(4) Uani 1 4 d .
C6 C 0.1779(14) 0.3420(8) 0.0329(3) 0.056(4) Uani 1 4 d .
C7 C 0.3150(14) 0.3221(9) 0.0458(3) 0.060(4) Uani 1 4 d .
C8 C 0.3704(15) 0.2370(8) 0.0463(3) 0.062(4) Uani 1 4 d .
C9 C 0.5050(14) 0.2196(7) 0.0589(3) 0.047(3) Uani 1 4 d .
C10 C 0.5933(13) 0.2876(8) 0.0703(3) 0.049(3) Uani 1 4 d .
C11 C 0.8272(14) 0.2551(7) 0.0537(3) 0.061(4) Uani 1 4 d .
C12 C 0.9361(15) 0.1840(7) 0.0616(3) 0.051(3) Uani 1 4 d .
C13 C 1.0338(12) 0.0966(7) 0.1126(3) 0.047(3) Uani 1 4 d .
C14 C 1.120(2) 0.0474(10) 0.0917(4) 0.100(6) Uani 1 4 d .
C15 C 1.1977(17) -0.0168(11) 0.1094(5) 0.102(6) Uani 1 4 d .
C16 C 1.1962(15) -0.0202(10) 0.1470(4) 0.082(5) Uani 1 4 d .
C17 C 1.0961(13) 0.0283(7) 0.1647(4) 0.051(3) Uani 1 4 d .
C18 C 1.0845(16) -0.0437(10) 0.2241(4) 0.068(4) Uani 1 4 d .
C19 C 1.0373(15) -0.0286(7) 0.2616(3) 0.057(4) Uani 1 4 d .
C20 C 0.9439(14) 0.0355(7) 0.2710(4) 0.060(4) Uani 1 4 d .
C21 C 0.8885(13) 0.0481(7) 0.3062(3) 0.043(3) Uani 1 4 d .
C22 C 0.9341(14) -0.0101(8) 0.3318(3) 0.060(4) Uani 1 4 d .
C23 C 1.0182(14) -0.0761(7) 0.3228(3) 0.049(3) Uani 1 4 d .
C24 C 1.0718(14) -0.0878(8) 0.2893(3) 0.057(4) Uani 1 4 d .
C25 C 0.7841(13) 0.1174(7) 0.3151(3) 0.047(3) Uani 1 4 d .
C26 C 0.6468(14) 0.2398(8) 0.2865(4) 0.061(4) Uani 1 4 d .
C27 C 0.5777(14) 0.2681(9) 0.3174(3) 0.062(4) Uani 1 4 d .
C28 C 0.4909(16) 0.3349(9) 0.3134(3) 0.074(4) Uani 1 4 d .
C29 C 0.4778(15) 0.3746(8) 0.2795(3) 0.061(4) Uani 1 4 d .
C30 C 0.5488(13) 0.3380(8) 0.2501(3) 0.050(3) Uani 1 4 d .
C31 C 0.4536(14) 0.4339(8) 0.2018(4) 0.059(4) Uani 1 4 d .
C32 C 0.4548(12) 0.4512(7) 0.1609(3) 0.056(3) Uani 1 4 d .
C33 C 0.6491(14) 0.4644(8) 0.1183(3) 0.056(3) Uani 1 4 d .
C34 C 0.7235(14) 0.5401(8) 0.1304(3) 0.056(3) Uani 1 4 d .
C35 C 0.7948(15) 0.5843(8) 0.1044(3) 0.059(4) Uani 1 4 d .
C36 C 0.8029(13) 0.5613(7) 0.0683(3) 0.047(3) Uani 1 4 d .
C37 C 0.8785(14) 0.6076(8) 0.0414(4) 0.064(4) Uani 1 4 d .
C38 C 0.8778(14) 0.5870(8) 0.0050(4) 0.067(4) Uani 1 4 d .
C39 C 0.7915(15) 0.5179(8) -0.0061(3) 0.062(4) Uani 1 4 d .
C40 C 0.7150(14) 0.4710(7) 0.0184(3) 0.055(3) Uani 1 4 d .
C41 C 0.7203(13) 0.4900(7) 0.0557(3) 0.048(3) Uani 1 4 d .
C42 C 0.6420(13) 0.4421(7) 0.0835(3) 0.045(3) Uani 1 4 d .
C43 C 0.5586(15) 0.1342(9) 0.0619(3) 0.066(4) Uani 1 4 d .
C44 C 0.6247(15) 0.0689(8) 0.0684(3) 0.057(3) Uani 1 4 d .
C45 C 0.7063(15) -0.0044(8) 0.0780(4) 0.065(4) Uani 1 4 d .
C46 C 0.7717(18) -0.0537(8) 0.0508(4) 0.082(5) Uani 1 4 d .
C47 C 0.8599(18) -0.1236(9) 0.0608(4) 0.089(5) Uani 1 4 d .
C48 C 0.8715(17) -0.1391(10) 0.0979(4) 0.079(5) Uani 1 4 d .
C49 C 0.8112(16) -0.0939(8) 0.1251(4) 0.072(4) Uani 1 4 d .
C50 C 0.7281(16) -0.0221(8) 0.1142(4) 0.075(4) Uani 1 4 d .
C51 C 0.9900(19) -0.2282(9) 0.1421(4) 0.103(6) Uani 1 4 d .
C52 C 0.7171(14) 0.5694(8) 0.1669(4) 0.059(4) Uani 1 4 d .
C53 C 0.7111(15) 0.5984(8) 0.1963(3) 0.058(4) Uani 1 4 d .
C54 C 0.7141(16) 0.6421(8) 0.2317(3) 0.057(4) Uani 1 4 d .
C55 C 0.6247(15) 0.6206(9) 0.2596(4) 0.068(4) Uani 1 4 d .
C56 C 0.6317(14) 0.6577(8) 0.2935(3) 0.058(4) Uani 1 4 d .
C57 C 0.7348(17) 0.7220(9) 0.2991(3) 0.063(4) Uani 1 4 d .
C58 C 0.8237(18) 0.7424(9) 0.2715(4) 0.086(5) Uani 1 4 d .
C59 C 0.8151(16) 0.7056(10) 0.2384(4) 0.081(5) Uani 1 4 d .
C60 C 0.6745(18) 0.7407(9) 0.3610(3) 0.092(6) Uani 1 4 d .
C71 C 0.435(2) 0.7087(10) 0.0736(3) 0.132(10) Uani 1 4 d .
H1 H 0.89035 0.18938 0.11124 0.0675 Uiso 1 4 calc R
H3 H 1.05272 0.0707 0.21194 0.0694 Uiso 1 4 calc R
H3A H 0.39968 0.51345 0.06934 0.0724 Uiso 1 4 calc R
H4 H 0.17112 0.54132 0.05173 0.0987 Uiso 1 4 calc R
H5A H 0.02964 0.43343 0.02524 0.0812 Uiso 1 4 calc R
H5 H 0.7887 0.15932 0.26662 0.0623 Uiso 1 4 calc R
H6 H 0.12342 0.29877 0.02304 0.0677 Uiso 1 4 calc R
H7 H 0.59453 0.34858 0.19867 0.0656 Uiso 1 4 calc R
H8 H 0.31387 0.193 0.03797 0.0742 Uiso 1 4 calc R
H11A H 0.87859 0.30661 0.04847 0.0731 Uiso 1 4 calc R
H11B H 0.77363 0.24014 0.03229 0.0731 Uiso 1 4 calc R
H14 H 1.12801 0.05596 0.06699 0.1195 Uiso 1 4 calc R
H15 H 1.24882 -0.05629 0.09609 0.1225 Uiso 1 4 calc R
H16 H 1.26009 -0.05372 0.15968 0.0979 Uiso 1 4 calc R
H20 H 0.91565 0.07274 0.25297 0.0721 Uiso 1 4 calc R
H22 H 0.90604 -0.00353 0.35574 0.0718 Uiso 1 4 calc R
H24 H 1.13027 -0.1337 0.2844 0.0688 Uiso 1 4 calc R
H27 H 0.59076 0.24221 0.33964 0.0749 Uiso 1 4 calc R
H28 H 0.4394 0.35485 0.33304 0.0882 Uiso 1 4 calc R
H29 H 0.42401 0.42331 0.27677 0.0736 Uiso 1 4 calc R
H32A H 0.37122 0.42651 0.14988 0.0674 Uiso 1 4 calc R
H32B H 0.4528 0.51143 0.15659 0.0674 Uiso 1 4 calc R
H35 H 0.84129 0.63336 0.11139 0.0709 Uiso 1 4 calc R
H37 H 0.93116 0.65422 0.04861 0.0768 Uiso 1 4 calc R
H38 H 0.93189 0.61716 -0.01153 0.0803 Uiso 1 4 calc R
H39 H 0.78672 0.50413 -0.03048 0.0745 Uiso 1 4 calc R
H40 H 0.6593 0.42636 0.01037 0.0660 Uiso 1 4 calc R
H46 H 0.75757 -0.04078 0.02661 0.0989 Uiso 1 4 calc R
H47 H 0.90632 -0.15662 0.04374 0.1062 Uiso 1 4 calc R
H49 H 0.8229 -0.10854 0.14927 0.0862 Uiso 1 4 calc R
H50 H 0.68858 0.01293 0.13169 0.0899 Uiso 1 4 calc R
H51A H 0.90296 -0.24287 0.15404 0.1237 Uiso 1 4 calc R
H51B H 1.02999 -0.17908 0.15325 0.1237 Uiso 1 4 calc R
H51C H 1.05571 -0.27425 0.14398 0.1237 Uiso 1 4 calc R
H55 H 0.55635 0.57926 0.25559 0.0817 Uiso 1 4 calc R
H56 H 0.57096 0.64099 0.31199 0.0691 Uiso 1 4 calc R
H58 H 0.89312 0.78313 0.27542 0.1032 Uiso 1 4 calc R
H59 H 0.87642 0.72255 0.22011 0.0967 Uiso 1 4 calc R
H60A H 0.69273 0.68254 0.36653 0.1107 Uiso 1 4 calc R
H60B H 0.57507 0.74828 0.35641 0.1107 Uiso 1 4 calc R
H60C H 0.70238 0.7751 0.3811 0.1107 Uiso 1 4 calc R
H61 H 0.764(17) 0.199(5) 0.212(4) 0.1266 Uiso 1 4 d .
H62 H 0.799(17) 0.133(9) 0.1790(13) 0.1266 Uiso 1 4 d .
H71 H 0.44268 0.66342 0.09146 0.1586 Uiso 1 4 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
C10 O1 C11 112.4(8) yes
C32 O8 C33 115.2(9) yes
C48 O9 C51 114.7(11) yes
C57 O10 C60 119.6(11) yes
C12 N1 C13 127.5(10) yes
C13 N2 C17 117.8(10) yes
C17 N3 C18 129.6(11) yes
O4 N4 O5 123.8(11) yes
O4 N4 C23 117.5(11) yes
O5 N4 C23 118.7(11) yes
C25 N5 C26 128.8(10) yes
C26 N6 C30 113.8(10) yes
C30 N7 C31 128.8(10) yes
C2 C1 C10 116.6(11) yes
C2 C1 C42 120.5(11) yes
C10 C1 C42 122.6(11) yes
C1 C2 C3 122.4(11) yes
C1 C2 C7 123.0(11) yes
C3 C2 C7 114.5(11) yes
C2 C3 C4 123.8(12) yes
C3 C4 C5 120.4(13) yes
C4 C5 C6 116.7(13) yes
C5 C6 C7 123.6(12) yes
C2 C7 C6 120.9(12) yes
C2 C7 C8 116.3(12) yes
C6 C7 C8 122.8(12) yes
C7 C8 C9 121.5(12) yes
C8 C9 C10 119.0(11) yes
C8 C9 C43 122.2(12) yes
C10 C9 C43 118.8(11) yes
O1 C10 C1 117.3(10) yes
O1 C10 C9 119.5(11) yes
C1 C10 C9 123.2(11) yes
O1 C11 C12 114.3(10) yes
O2 C12 N1 127.1(12) yes
O2 C12 C11 118.6(10) yes
N1 C12 C11 114.1(10) yes
N1 C13 N2 114.0(10) yes
N1 C13 C14 121.2(11) yes
N2 C13 C14 124.7(11) yes
C13 C14 C15 117.2(13) yes
C14 C15 C16 118.9(15) yes
C15 C16 C17 117.4(13) yes
N2 C17 N3 114.7(10) yes
N2 C17 C16 122.5(12) yes
N3 C17 C16 122.5(12) yes
O3 C18 N3 121.6(12) yes
O3 C18 C19 123.0(13) yes
N3 C18 C19 115.4(12) yes
C18 C19 C20 122.9(12) yes
C18 C19 C24 120.0(11) yes
C20 C19 C24 116.5(11) yes
C19 C20 C21 124.4(11) yes
C20 C21 C22 114.9(11) yes
C20 C21 C25 122.9(10) yes
C22 C21 C25 122.2(10) yes
C21 C22 C23 121.6(11) yes
N4 C23 C22 119.1(10) yes
N4 C23 C24 117.4(11) yes
C22 C23 C24 123.5(11) yes
C19 C24 C23 118.9(11) yes
O6 C25 N5 124.2(11) yes
O6 C25 C21 120.1(10) yes
N5 C25 C21 115.7(10) yes
N5 C26 N6 109.8(10) yes
N5 C26 C27 122.9(11) yes
N6 C26 C27 127.3(12) yes
C26 C27 C28 116.7(12) yes
C27 C28 C29 120.1(12) yes
C28 C29 C30 117.7(12) yes
N6 C30 N7 113.4(10) yes
N6 C30 C29 124.1(11) yes
N7 C30 C29 122.4(11) yes
O7 C31 N7 124.4(12) yes
O7 C31 C32 117.9(11) yes
N7 C31 C32 117.6(11) yes
O8 C32 C31 109.7(9) yes
O8 C33 C34 117.4(10) yes
O8 C33 C42 120.1(11) yes
C34 C33 C42 122.4(11) yes
C33 C34 C35 116.1(11) yes
C33 C34 C52 122.5(11) yes
C35 C34 C52 121.4(11) yes
C34 C35 C36 124.9(12) yes
C35 C36 C37 124.5(11) yes
C35 C36 C41 119.1(11) yes
C37 C36 C41 116.1(10) yes
C36 C37 C38 123.8(11) yes
C37 C38 C39 117.7(12) yes
C38 C39 C40 121.5(11) yes
C39 C40 C41 120.7(11) yes
C36 C41 C40 120.0(10) yes
C36 C41 C42 116.2(10) yes
C40 C41 C42 123.7(10) yes
C1 C42 C33 123.1(11) yes
C1 C42 C41 116.0(10) yes
C33 C42 C41 120.8(11) yes
C9 C43 C44 167.4(14) yes
C43 C44 C45 176.2(13) yes
C44 C45 C46 120.3(13) yes
C44 C45 C50 118.7(12) yes
C46 C45 C50 120.9(12) yes
C45 C46 C47 119.7(12) yes
C46 C47 C48 115.7(13) yes
O9 C48 C47 110.3(13) yes
O9 C48 C49 122.6(13) yes
C47 C48 C49 127.1(14) yes
C48 C49 C50 115.8(13) yes
C45 C50 C49 120.8(13) yes
C34 C52 C53 176.0(13) yes
C52 C53 C54 173.8(14) yes
C53 C54 C55 122.5(12) yes
C53 C54 C59 120.3(12) yes
C55 C54 C59 117.2(11) yes
C54 C55 C56 123.1(13) yes
C55 C56 C57 117.9(12) yes
O10 C57 C56 124.8(12) yes
O10 C57 C58 116.5(13) yes
C56 C57 C58 118.7(12) yes
C57 C58 C59 122.6(14) yes
C54 C59 C58 120.5(13) yes
Cl71 C71 Cl72 112.8(11) yes
Cl71 C71 Cl73 103.0(9) yes
Cl72 C71 Cl73 102.7(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl71 C71 1.751(15) yes
Cl72 C71 1.753(19) yes
Cl73 C71 1.94(2) yes
O1 C10 1.416(15) yes
O1 C11 1.466(15) yes
O2 C12 1.250(15) yes
O3 C18 1.25(2) yes
O4 N4 1.273(15) yes
O5 N4 1.274(16) yes
O6 C25 1.241(15) yes
O7 C31 1.237(16) yes
O8 C32 1.502(15) yes
O8 C33 1.431(15) yes
O9 C48 1.47(2) yes
O9 C51 1.482(19) yes
O10 C57 1.372(16) yes
O10 C60 1.443(17) yes
N1 C12 1.374(16) yes
N1 C13 1.493(15) yes
N2 C13 1.345(16) yes
N2 C17 1.387(15) yes
N3 C17 1.415(17) yes
N3 C18 1.388(18) yes
N4 C23 1.524(17) yes
N5 C25 1.411(16) yes
N5 C26 1.490(17) yes
N6 C26 1.384(17) yes
N6 C30 1.369(16) yes
N7 C30 1.459(15) yes
N7 C31 1.389(16) yes
C1 C2 1.450(18) yes
C1 C10 1.414(18) yes
C1 C42 1.542(17) yes
C2 C3 1.469(19) yes
C2 C7 1.463(18) yes
C3 C4 1.42(2) yes
C4 C5 1.46(2) yes
C5 C6 1.414(19) yes
C6 C7 1.443(19) yes
C7 C8 1.478(19) yes
C8 C9 1.408(19) yes
C9 C10 1.457(18) yes
C9 C43 1.480(19) yes
C11 C12 1.585(18) yes
C13 C14 1.40(2) yes
C14 C15 1.44(2) yes
C15 C16 1.43(2) yes
C16 C17 1.412(19) yes
C18 C19 1.510(18) yes
C19 C20 1.419(18) yes
C19 C24 1.459(17) yes
C20 C21 1.449(17) yes
C21 C22 1.423(17) yes
C21 C25 1.544(17) yes
C22 C23 1.384(18) yes
C23 C24 1.381(17) yes
C26 C27 1.420(19) yes
C27 C28 1.37(2) yes
C28 C29 1.439(18) yes
C29 C30 1.435(17) yes
C31 C32 1.573(18) yes
C33 C34 1.492(19) yes
C33 C42 1.367(17) yes
C34 C35 1.399(18) yes
C34 C52 1.462(18) yes
C35 C36 1.416(16) yes
C36 C37 1.460(18) yes
C36 C41 1.483(17) yes
C37 C38 1.42(2) yes
C38 C39 1.456(19) yes
C39 C40 1.407(18) yes
C40 C41 1.444(16) yes
C41 C42 1.510(17) yes
C43 C44 1.26(2) yes
C44 C45 1.469(19) yes
C45 C46 1.44(2) yes
C45 C50 1.42(2) yes
C46 C47 1.46(2) yes
C47 C48 1.43(2) yes
C48 C49 1.39(2) yes
C49 C50 1.47(2) yes
C52 C53 1.209(18) yes
C53 C54 1.514(17) yes
C54 C55 1.407(19) yes
C54 C59 1.44(2) yes
C55 C56 1.419(18) yes
C56 C57 1.45(2) yes
C57 C58 1.39(2) yes
C58 C59 1.39(2) yes
