#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511868.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_1511868
loop_
_publ_author_name
'Feng, Xing'
'Hu, Jian-Yong'
'Iwanaga, Fumitaka'
'Seto, Nobuyuki'
'Redshaw, Carl'
'Elsegood, Mark R. J.'
'Yamato, Takehiko'
_publ_section_title
;
 Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis,
 crystal structures, and photophysical properties.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1318
_journal_page_last               1321
_journal_paper_doi               10.1021/ol4002653
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C44 H34 O4, C H Cl3'
_chemical_formula_sum            'C45 H35 Cl3 O4'
_chemical_formula_weight         746.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.169(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.076(3)
_cell_length_b                   9.7666(19)
_cell_length_c                   26.439(5)
_cell_measurement_reflns_used    28944
_cell_measurement_temperature    113
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.15
_cell_volume                     3619.9(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35591
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                4612
_reflns_number_total             6558
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol4002653_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        3619.8(13)
_cod_database_code               1511868
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.18755(7) 0.16103(10) 0.31461(4) 0.0491(3) Uani 1.0 4 d .
Cl2 Cl 0.20680(8) 0.15013(13) 0.20636(4) 0.0631(4) Uani 1.0 4 d .
Cl3 Cl 0.36912(8) 0.21502(15) 0.27588(4) 0.0700(4) Uani 1.0 4 d .
O1 O 1.57039(15) 0.5652(2) 0.42340(9) 0.0309(6) Uani 1.0 4 d .
O2 O 0.84522(16) 0.2350(3) 0.20047(7) 0.0314(6) Uani 1.0 4 d .
O3 O 1.08443(14) 0.0235(3) 0.60037(8) 0.0272(6) Uani 1.0 4 d .
O4 O 0.61300(18) 0.3183(3) 0.21609(8) 0.0377(7) Uani 1.0 4 d .
C1 C 1.1225(3) 0.4468(3) 0.39202(11) 0.0216(7) Uani 1.0 4 d .
C2 C 1.1758(2) 0.4793(3) 0.43766(11) 0.0194(7) Uani 1.0 4 d .
C3 C 1.1275(3) 0.4941(3) 0.48239(11) 0.0197(7) Uani 1.0 4 d .
C4 C 1.1762(3) 0.5112(3) 0.53130(11) 0.0217(7) Uani 1.0 4 d .
C5 C 0.8711(2) 0.4684(3) 0.42659(11) 0.0202(7) Uani 1.0 4 d .
C6 C 0.9738(3) 0.4617(3) 0.43004(11) 0.0201(7) Uani 1.0 4 d .
C7 C 1.0243(3) 0.4336(3) 0.38710(11) 0.0204(7) Uani 1.0 4 d .
C8 C 1.0251(2) 0.4888(3) 0.47787(10) 0.0186(7) Uani 1.0 4 d .
C9 C 1.2806(2) 0.4991(3) 0.43765(11) 0.0208(7) Uani 1.0 4 d .
C10 C 1.3373(3) 0.4072(4) 0.41281(11) 0.0249(7) Uani 1.0 4 d .
C11 C 1.4325(3) 0.4290(3) 0.40934(12) 0.0274(8) Uani 1.0 4 d .
C12 C 1.4764(3) 0.5481(3) 0.43109(12) 0.0237(7) Uani 1.0 4 d .
C13 C 1.4231(3) 0.6400(3) 0.45662(11) 0.0236(7) Uani 1.0 4 d .
C14 C 1.3269(3) 0.6135(3) 0.45969(11) 0.0247(7) Uani 1.0 4 d .
C15 C 1.6123(3) 0.6932(4) 0.43964(14) 0.0353(9) Uani 1.0 4 d .
C16 C 0.9758(2) 0.3870(3) 0.33746(11) 0.0205(7) Uani 1.0 4 d .
C17 C 0.9069(2) 0.2832(3) 0.33498(11) 0.0225(7) Uani 1.0 4 d .
C18 C 0.8659(3) 0.2345(3) 0.28905(11) 0.0235(7) Uani 1.0 4 d .
C19 C 0.8919(3) 0.2897(4) 0.24370(11) 0.0251(8) Uani 1.0 4 d .
C20 C 0.9614(3) 0.3912(4) 0.24450(11) 0.0257(8) Uani 1.0 4 d .
C21 C 1.0025(3) 0.4390(4) 0.29155(11) 0.0263(8) Uani 1.0 4 d .
C22 C 0.8734(3) 0.2824(4) 0.15311(12) 0.0377(9) Uani 1.0 4 d .
C23 C 0.7072(2) 0.0855(3) 0.44293(10) 0.0197(7) Uani 1.0 4 d .
C24 C 0.7168(2) 0.0417(3) 0.49346(10) 0.0178(7) Uani 1.0 4 d .
C25 C 0.6336(2) 0.0089(3) 0.51724(10) 0.0171(7) Uani 1.0 4 d .
C26 C 0.6351(2) -0.0244(3) 0.57018(10) 0.0185(7) Uani 1.0 4 d .
C27 C 0.4449(2) 0.0557(3) 0.40811(10) 0.0197(7) Uani 1.0 4 d .
C28 C 0.5368(2) 0.0553(3) 0.43619(10) 0.0177(7) Uani 1.0 4 d .
C29 C 0.6213(2) 0.0930(3) 0.41428(10) 0.0194(7) Uani 1.0 4 d .
C30 C 0.5429(2) 0.0156(3) 0.48824(10) 0.0165(7) Uani 1.0 4 d .
C31 C 0.8150(2) 0.0345(3) 0.52037(10) 0.0202(7) Uani 1.0 4 d .
C32 C 0.8786(2) 0.1438(3) 0.51715(11) 0.0205(7) Uani 1.0 4 d .
C33 C 0.9681(2) 0.1445(3) 0.54205(11) 0.0212(7) Uani 1.0 4 d .
C34 C 0.9985(2) 0.0320(3) 0.57214(11) 0.0210(7) Uani 1.0 4 d .
C35 C 0.9378(2) -0.0814(3) 0.57461(11) 0.0232(7) Uani 1.0 4 d .
C36 C 0.8483(2) -0.0806(3) 0.54912(11) 0.0207(7) Uani 1.0 4 d .
C37 C 1.1443(3) 0.1425(4) 0.60107(13) 0.0325(8) Uani 1.0 4 d .
C38 C 0.6182(2) 0.1454(3) 0.36071(11) 0.0210(7) Uani 1.0 4 d .
C39 C 0.6312(3) 0.2855(4) 0.35306(11) 0.0246(8) Uani 1.0 4 d .
C40 C 0.6266(3) 0.3397(4) 0.30400(12) 0.0282(8) Uani 1.0 4 d .
C41 C 0.6141(3) 0.2534(4) 0.26240(11) 0.0266(8) Uani 1.0 4 d .
C42 C 0.6031(3) 0.1144(4) 0.26919(11) 0.0298(8) Uani 1.0 4 d .
C43 C 0.6044(3) 0.0615(4) 0.31854(12) 0.0283(8) Uani 1.0 4 d .
C44 C 0.6011(3) 0.2335(4) 0.17253(11) 0.0413(10) Uani 1.0 4 d .
C45 C 0.2623(3) 0.1207(4) 0.26758(14) 0.0435(10) Uani 1.0 4 d .
H1 H 1.1557 0.4331 0.3627 0.0260 Uiso 1.0 4 calc R
H4 H 1.2440 0.5083 0.5348 0.0261 Uiso 1.0 4 calc R
H5 H 0.8359 0.4584 0.3944 0.0242 Uiso 1.0 4 calc R
H10 H 1.3086 0.3271 0.3979 0.0298 Uiso 1.0 4 calc R
H11 H 1.4690 0.3644 0.3924 0.0329 Uiso 1.0 4 calc R
H13 H 1.4519 0.7198 0.4718 0.0283 Uiso 1.0 4 calc R
H14 H 1.2909 0.6763 0.4777 0.0297 Uiso 1.0 4 calc R
H15A H 1.6773 0.6987 0.4292 0.0423 Uiso 1.0 4 calc R
H15B H 1.6144 0.7000 0.4767 0.0423 Uiso 1.0 4 calc R
H15C H 1.5740 0.7685 0.4241 0.0423 Uiso 1.0 4 calc R
H17 H 0.8879 0.2454 0.3656 0.0270 Uiso 1.0 4 calc R
H18 H 0.8199 0.1632 0.2884 0.0281 Uiso 1.0 4 calc R
H20 H 0.9808 0.4276 0.2137 0.0309 Uiso 1.0 4 calc R
H21 H 1.0498 0.5085 0.2922 0.0315 Uiso 1.0 4 calc R
H22A H 0.8687 0.3824 0.1517 0.0452 Uiso 1.0 4 calc R
H22B H 0.8315 0.2426 0.1253 0.0452 Uiso 1.0 4 calc R
H22C H 0.9395 0.2547 0.1497 0.0452 Uiso 1.0 4 calc R
H23 H 0.7631 0.1114 0.4277 0.0237 Uiso 1.0 4 calc R
H26 H 0.6944 -0.0243 0.5905 0.0222 Uiso 1.0 4 calc R
H27 H 0.4403 0.0788 0.3731 0.0236 Uiso 1.0 4 calc R
H32 H 0.8588 0.2206 0.4968 0.0246 Uiso 1.0 4 calc R
H33 H 1.0092 0.2206 0.5390 0.0254 Uiso 1.0 4 calc R
H35 H 0.9588 -0.1593 0.5940 0.0278 Uiso 1.0 4 calc R
H36 H 0.8082 -0.1584 0.5509 0.0249 Uiso 1.0 4 calc R
H37A H 1.1619 0.1608 0.5667 0.0390 Uiso 1.0 4 calc R
H37B H 1.2021 0.1266 0.6239 0.0390 Uiso 1.0 4 calc R
H37C H 1.1097 0.2214 0.6132 0.0390 Uiso 1.0 4 calc R
H39 H 0.6434 0.3444 0.3815 0.0296 Uiso 1.0 4 calc R
H40 H 0.6320 0.4357 0.2992 0.0339 Uiso 1.0 4 calc R
H42 H 0.5946 0.0551 0.2407 0.0358 Uiso 1.0 4 calc R
H43 H 0.5957 -0.0340 0.3231 0.0339 Uiso 1.0 4 calc R
H44A H 0.6083 0.2885 0.1421 0.0496 Uiso 1.0 4 calc R
H44B H 0.5374 0.1922 0.1701 0.0496 Uiso 1.0 4 calc R
H44C H 0.6495 0.1610 0.1752 0.0496 Uiso 1.0 4 calc R
H45 H 0.2786 0.0212 0.2706 0.0522 Uiso 1.0 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 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.364 0.702
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C12 O1 C15 116.1(3) yes . .
C19 O2 C22 117.0(3) yes . .
C34 O3 C37 116.6(3) yes . .
C41 O4 C44 116.4(3) yes . .
C2 C1 C7 123.8(3) yes . .
C1 C2 C3 118.7(3) yes . .
C1 C2 C9 118.9(3) yes . .
C3 C2 C9 122.3(3) yes . .
C2 C3 C4 122.8(3) yes . .
C2 C3 C8 118.6(3) yes . .
C4 C3 C8 118.7(3) yes . .
C3 C4 C5 122.0(3) yes . 3_766
C4 C5 C6 121.1(3) yes 3_766 .
C5 C6 C7 121.9(3) yes . .
C5 C6 C8 118.2(3) yes . .
C7 C6 C8 119.8(3) yes . .
C1 C7 C6 118.3(3) yes . .
C1 C7 C16 119.0(3) yes . .
C6 C7 C16 122.7(3) yes . .
C3 C8 C6 120.4(3) yes . .
C3 C8 C8 119.4(3) yes . 3_766
C6 C8 C8 120.3(3) yes . 3_766
C2 C9 C10 121.5(3) yes . .
C2 C9 C14 122.0(3) yes . .
C10 C9 C14 116.4(3) yes . .
C9 C10 C11 122.2(3) yes . .
C10 C11 C12 119.6(3) yes . .
O1 C12 C11 115.6(3) yes . .
O1 C12 C13 124.6(3) yes . .
C11 C12 C13 119.8(3) yes . .
C12 C13 C14 118.8(3) yes . .
C9 C14 C13 123.2(3) yes . .
C7 C16 C17 121.4(3) yes . .
C7 C16 C21 121.0(3) yes . .
C17 C16 C21 117.5(3) yes . .
C16 C17 C18 121.5(3) yes . .
C17 C18 C19 120.1(3) yes . .
O2 C19 C18 115.0(3) yes . .
O2 C19 C20 124.9(3) yes . .
C18 C19 C20 120.1(3) yes . .
C19 C20 C21 118.9(3) yes . .
C16 C21 C20 121.9(3) yes . .
C24 C23 C29 123.3(3) yes . .
C23 C24 C25 118.8(3) yes . .
C23 C24 C31 118.3(3) yes . .
C25 C24 C31 122.9(3) yes . .
C24 C25 C26 123.0(3) yes . .
C24 C25 C30 119.1(3) yes . .
C26 C25 C30 117.8(3) yes . .
C25 C26 C27 121.9(3) yes . 3_656
C26 C27 C28 122.0(3) yes 3_656 .
C27 C28 C29 122.6(3) yes . .
C27 C28 C30 118.3(3) yes . .
C29 C28 C30 119.1(3) yes . .
C23 C29 C28 119.5(3) yes . .
C23 C29 C38 119.2(3) yes . .
C28 C29 C38 121.3(3) yes . .
C25 C30 C28 120.2(3) yes . .
C25 C30 C30 120.1(3) yes . 3_656
C28 C30 C30 119.7(3) yes . 3_656
C24 C31 C32 120.2(3) yes . .
C24 C31 C36 122.7(3) yes . .
C32 C31 C36 117.1(3) yes . .
C31 C32 C33 122.7(3) yes . .
C32 C33 C34 119.4(3) yes . .
O3 C34 C33 124.6(3) yes . .
O3 C34 C35 116.1(3) yes . .
C33 C34 C35 119.3(3) yes . .
C34 C35 C36 120.5(3) yes . .
C31 C36 C35 120.9(3) yes . .
C29 C38 C39 118.4(3) yes . .
C29 C38 C43 123.3(3) yes . .
C39 C38 C43 118.3(3) yes . .
C38 C39 C40 120.6(3) yes . .
C39 C40 C41 120.0(3) yes . .
O4 C41 C40 114.6(3) yes . .
O4 C41 C42 125.1(3) yes . .
C40 C41 C42 120.2(3) yes . .
C41 C42 C43 119.4(3) yes . .
C38 C43 C42 121.4(3) yes . .
Cl1 C45 Cl2 111.9(3) yes . .
Cl1 C45 Cl3 110.9(2) yes . .
Cl2 C45 Cl3 109.5(3) yes . .
C2 C1 H1 118.113 no . .
C7 C1 H1 118.104 no . .
C3 C4 H4 119.003 no . .
C5 C4 H4 119.004 no 3_766 .
C4 C5 H5 119.449 no 3_766 .
C6 C5 H5 119.449 no . .
C9 C10 H10 118.875 no . .
C11 C10 H10 118.877 no . .
C10 C11 H11 120.174 no . .
C12 C11 H11 120.187 no . .
C12 C13 H13 120.608 no . .
C14 C13 H13 120.620 no . .
C9 C14 H14 118.424 no . .
C13 C14 H14 118.415 no . .
O1 C15 H15A 109.460 no . .
O1 C15 H15B 109.476 no . .
O1 C15 H15C 109.465 no . .
H15A C15 H15B 109.479 no . .
H15A C15 H15C 109.464 no . .
H15B C15 H15C 109.484 no . .
C16 C17 H17 119.225 no . .
C18 C17 H17 119.227 no . .
C17 C18 H18 119.947 no . .
C19 C18 H18 119.933 no . .
C19 C20 H20 120.557 no . .
C21 C20 H20 120.571 no . .
C16 C21 H21 119.063 no . .
C20 C21 H21 119.067 no . .
O2 C22 H22A 109.477 no . .
O2 C22 H22B 109.472 no . .
O2 C22 H22C 109.466 no . .
H22A C22 H22B 109.474 no . .
H22A C22 H22C 109.468 no . .
H22B C22 H22C 109.470 no . .
C24 C23 H23 118.337 no . .
C29 C23 H23 118.353 no . .
C25 C26 H26 119.063 no . .
C27 C26 H26 119.030 no 3_656 .
C26 C27 H27 118.990 no 3_656 .
C28 C27 H27 118.989 no . .
C31 C32 H32 118.635 no . .
C33 C32 H32 118.634 no . .
C32 C33 H33 120.323 no . .
C34 C33 H33 120.314 no . .
C34 C35 H35 119.747 no . .
C36 C35 H35 119.759 no . .
C31 C36 H36 119.553 no . .
C35 C36 H36 119.559 no . .
O3 C37 H37A 109.480 no . .
O3 C37 H37B 109.470 no . .
O3 C37 H37C 109.466 no . .
H37A C37 H37B 109.476 no . .
H37A C37 H37C 109.477 no . .
H37B C37 H37C 109.460 no . .
C38 C39 H39 119.681 no . .
C40 C39 H39 119.697 no . .
C39 C40 H40 120.015 no . .
C41 C40 H40 120.028 no . .
C41 C42 H42 120.294 no . .
C43 C42 H42 120.269 no . .
C38 C43 H43 119.282 no . .
C42 C43 H43 119.292 no . .
O4 C44 H44A 109.470 no . .
O4 C44 H44B 109.474 no . .
O4 C44 H44C 109.464 no . .
H44A C44 H44B 109.475 no . .
H44A C44 H44C 109.475 no . .
H44B C44 H44C 109.469 no . .
Cl1 C45 H45 108.160 no . .
Cl2 C45 H45 108.156 no . .
Cl3 C45 H45 108.157 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl1 C45 1.745(5) yes .
Cl2 C45 1.756(4) yes .
Cl3 C45 1.760(4) yes .
O1 C12 1.367(4) yes .
O1 C15 1.431(4) yes .
O2 C19 1.374(4) yes .
O2 C22 1.425(4) yes .
O3 C34 1.366(4) yes .
O3 C37 1.435(4) yes .
O4 C41 1.377(4) yes .
O4 C44 1.416(4) yes .
C1 C2 1.398(4) yes .
C1 C7 1.384(5) yes .
C2 C3 1.424(5) yes .
C2 C9 1.488(5) yes .
C3 C4 1.418(4) yes .
C3 C8 1.436(5) yes .
C4 C5 1.363(5) yes 3_766
C5 C6 1.442(5) yes .
C6 C7 1.419(5) yes .
C6 C8 1.423(4) yes .
C7 C16 1.494(4) yes .
C8 C8 1.438(4) yes 3_766
C9 C10 1.403(5) yes .
C9 C14 1.394(5) yes .
C10 C11 1.368(5) yes .
C11 C12 1.415(5) yes .
C12 C13 1.383(5) yes .
C13 C14 1.388(5) yes .
C16 C17 1.401(5) yes .
C16 C21 1.398(5) yes .
C17 C18 1.381(4) yes .
C18 C19 1.393(5) yes .
C19 C20 1.392(5) yes .
C20 C21 1.403(4) yes .
C23 C24 1.398(4) yes .
C23 C29 1.371(4) yes .
C24 C25 1.415(5) yes .
C24 C31 1.498(4) yes .
C25 C26 1.435(4) yes .
C25 C30 1.431(4) yes .
C26 C27 1.344(5) yes 3_656
C27 C28 1.433(4) yes .
C28 C29 1.418(5) yes .
C28 C30 1.425(4) yes .
C29 C38 1.503(4) yes .
C30 C30 1.439(4) yes 3_656
C31 C32 1.401(5) yes .
C31 C36 1.413(4) yes .
C32 C33 1.367(4) yes .
C33 C34 1.401(5) yes .
C34 C35 1.403(5) yes .
C35 C36 1.374(4) yes .
C38 C39 1.398(5) yes .
C38 C43 1.383(5) yes .
C39 C40 1.397(5) yes .
C40 C41 1.384(5) yes .
C41 C42 1.380(5) yes .
C42 C43 1.402(5) yes .
C1 H1 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15A 0.980 no .
C15 H15B 0.980 no .
C15 H15C 0.980 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
C23 H23 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37A 0.980 no .
C37 H37B 0.980 no .
C37 H37C 0.980 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C42 H42 0.950 no .
C43 H43 0.950 no .
C44 H44A 0.980 no .
C44 H44B 0.980 no .
C44 H44C 0.980 no .
C45 H45 1.000 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
C1 C8 2.786(5) no .
C1 C10 3.048(5) no .
C1 C21 3.018(4) no .
C2 C6 2.837(5) no .
C3 C6 2.859(5) no 3_766
C3 C7 2.854(4) no .
C3 C14 3.147(5) no .
C4 C8 2.823(5) no 3_766
C4 C9 2.993(5) no .
C4 C14 3.131(5) no .
C5 C8 2.832(4) no 3_766
C5 C16 2.997(5) no .
C5 C17 3.100(5) no .
C6 C17 3.133(4) no .
C9 C12 2.817(5) no .
C10 C13 2.779(5) no .
C11 C14 2.754(5) no .
C13 C15 2.789(5) no .
C16 C19 2.814(4) no .
C17 C20 2.785(5) no .
C18 C21 2.769(5) no .
C20 C22 2.822(5) no .
C23 C30 2.785(5) no .
C23 C32 3.023(4) no .
C23 C39 3.186(4) no .
C23 C43 3.480(4) no .
C24 C28 2.836(4) no .
C25 C28 2.863(5) no 3_656
C25 C29 2.834(4) no .
C25 C36 3.185(5) no .
C26 C30 2.824(4) no 3_656
C26 C31 3.012(5) no .
C26 C36 3.148(5) no .
C27 C30 2.818(4) no 3_656
C27 C38 2.973(5) no .
C27 C43 3.408(5) no .
C28 C39 3.490(5) no .
C28 C43 3.334(5) no .
C31 C34 2.812(4) no .
C32 C35 2.759(4) no .
C33 C36 2.787(5) no .
C33 C37 2.809(5) no .
C38 C41 2.801(5) no .
C39 C42 2.776(5) no .
C40 C43 2.765(5) no .
C42 C44 2.806(5) no .
Cl2 C37 3.491(4) no 4_454
Cl3 C41 3.519(4) no .
Cl3 C42 3.456(4) no .
O1 C39 3.456(4) no 1_655
O2 O4 3.429(4) no .
O2 C21 3.594(4) no 2_745
O2 C44 3.448(5) no .
O3 C17 3.445(4) no 3_756
O3 C23 3.413(4) no 3_756
O3 C32 3.589(4) no 3_756
O4 O2 3.429(4) no .
O4 C45 3.443(5) no 2_655
C1 C22 3.490(5) no 2_755
C3 C32 3.538(4) no 3_766
C11 C39 3.571(5) no 1_655
C12 C44 3.381(5) no 2_755
C13 C44 3.521(5) no 2_755
C15 C30 3.570(5) no 1_665
C17 O3 3.445(4) no 3_756
C18 C40 3.577(5) no .
C18 C41 3.555(5) no .
C21 O2 3.594(4) no 2_755
C22 C1 3.490(5) no 2_745
C22 C33 3.408(5) no 4_554
C22 C34 3.413(5) no 4_554
C23 O3 3.413(4) no 3_756
C23 C37 3.334(5) no 3_756
C30 C15 3.570(5) no 1_445
C32 O3 3.589(4) no 3_756
C32 C3 3.538(4) no 3_766
C32 C34 3.500(5) no 3_756
C33 C22 3.408(5) no 4_555
C33 C34 3.544(5) no 3_756
C33 C35 3.519(5) no 3_756
C34 C22 3.413(5) no 4_555
C34 C32 3.500(5) no 3_756
C34 C33 3.544(5) no 3_756
C35 C33 3.519(5) no 3_756
C37 Cl2 3.491(4) no 4_655
C37 C23 3.334(5) no 3_756
C39 O1 3.456(4) no 1_455
C39 C11 3.571(5) no 1_455
C40 C18 3.577(5) no .
C41 Cl3 3.519(4) no .
C41 C18 3.555(5) no .
C42 Cl3 3.456(4) no .
C44 O2 3.448(5) no .
C44 C12 3.381(5) no 2_745
C44 C13 3.521(5) no 2_745
C45 O4 3.443(5) no 2_645
O1 H11 2.5185 no .
O1 H13 2.6613 no .
O2 H18 2.4838 no .
O2 H20 2.6797 no .
O3 H33 2.6741 no .
O3 H35 2.5079 no .
O4 H40 2.4714 no .
O4 H42 2.6698 no .
C1 H10 2.8599 no .
C1 H21 2.8085 no .
C2 H4 2.6750 no .
C2 H10 2.6764 no .
C2 H14 2.6715 no .
C3 H1 3.2794 no .
C3 H5 3.2840 no 3_766
C3 H14 2.9196 no .
C4 H14 2.7618 no .
C5 H17 2.7320 no .
C6 H1 3.2593 no .
C6 H4 3.2958 no 3_766
C6 H17 2.9078 no .
C7 H5 2.6866 no .
C7 H17 2.6816 no .
C7 H21 2.6681 no .
C8 H4 3.3100 no .
C8 H5 3.3152 no .
C9 H1 2.6088 no .
C9 H4 2.6671 no .
C9 H11 3.2806 no .
C9 H13 3.2983 no .
C10 H1 2.7825 no .
C10 H14 3.2366 no .
C11 H13 3.2845 no .
C12 H10 3.2610 no .
C12 H14 3.2363 no .
C12 H15A 3.1920 no .
C12 H15B 2.6469 no .
C12 H15C 2.5694 no .
C13 H11 3.2773 no .
C13 H15B 2.7594 no .
C13 H15C 2.6746 no .
C14 H4 2.6041 no .
C14 H10 3.2381 no .
C15 H13 2.4971 no .
C16 H1 2.5992 no .
C16 H5 2.6773 no .
C16 H18 3.2815 no .
C16 H20 3.3027 no .
C17 H5 2.5844 no .
C17 H21 3.2520 no .
C18 H5 3.5966 no .
C18 H20 3.2741 no .
C19 H17 3.2576 no .
C19 H21 3.2613 no .
C19 H22A 2.5877 no .
C19 H22B 3.2014 no .
C19 H22C 2.6538 no .
C20 H18 3.2700 no .
C20 H22A 2.6741 no .
C20 H22C 2.8314 no .
C21 H1 2.7319 no .
C21 H17 3.2525 no .
C22 H20 2.5348 no .
C23 H32 2.7878 no .
C23 H39 3.0948 no .
C24 H26 2.6908 no .
C24 H32 2.6494 no .
C24 H36 2.7249 no .
C25 H23 3.2723 no .
C25 H27 3.2820 no 3_656
C25 H36 3.0177 no .
C26 H36 2.8520 no .
C27 H43 3.3441 no .
C28 H23 3.2605 no .
C28 H26 3.2806 no 3_656
C28 H39 3.5645 no .
C28 H43 3.2913 no .
C29 H27 2.6824 no .
C29 H39 2.6316 no .
C29 H43 2.7059 no .
C30 H26 3.3119 no .
C30 H27 3.3085 no .
C31 H23 2.6038 no .
C31 H26 2.6859 no .
C31 H33 3.2825 no .
C31 H35 3.2804 no .
C32 H23 2.7649 no .
C32 H36 3.2625 no .
C33 H35 3.2774 no .
C33 H37A 2.7522 no .
C33 H37C 2.7203 no .
C34 H32 3.2433 no .
C34 H36 3.2668 no .
C34 H37A 2.6377 no .
C34 H37B 3.1987 no .
C34 H37C 2.5974 no .
C35 H26 3.5332 no .
C35 H33 3.2810 no .
C36 H26 2.5722 no .
C36 H32 3.2590 no .
C37 H33 2.5157 no .
C38 H23 2.5995 no .
C38 H27 2.6355 no .
C38 H40 3.2832 no .
C38 H42 3.2817 no .
C39 H23 3.0937 no .
C39 H27 3.4402 no .
C39 H43 3.2468 no .
C40 H42 3.2551 no .
C41 H39 3.2621 no .
C41 H43 3.2555 no .
C41 H44A 3.1925 no .
C41 H44B 2.6459 no .
C41 H44C 2.5655 no .
C42 H40 3.2527 no .
C42 H44B 2.8027 no .
C42 H44C 2.6645 no .
C43 H23 3.5204 no .
C43 H27 2.8361 no .
C43 H39 3.2467 no .
C44 H42 2.5139 no .
H1 H10 2.4915 no .
H1 H21 2.3958 no .
H4 H5 2.2907 no 3_766
H4 H14 2.3642 no .
H5 H17 2.3541 no .
H10 H11 2.3044 no .
H13 H14 2.3241 no .
H13 H15A 3.4669 no .
H13 H15B 2.2875 no .
H13 H15C 2.2716 no .
H17 H18 2.3193 no .
H20 H21 2.3480 no .
H20 H22A 2.2143 no .
H20 H22B 3.5005 no .
H20 H22C 2.4240 no .
H23 H32 2.4182 no .
H23 H39 3.0236 no .
H26 H27 2.2660 no 3_656
H26 H36 2.3840 no .
H27 H43 2.8744 no .
H32 H33 2.3023 no .
H33 H37A 2.2833 no .
H33 H37B 3.4857 no .
H33 H37C 2.3127 no .
H35 H36 2.3146 no .
H39 H40 2.3434 no .
H42 H43 2.3456 no .
H42 H44A 3.4807 no .
H42 H44B 2.3770 no .
H42 H44C 2.2143 no .
Cl1 H1 2.9965 no 1_455
Cl1 H10 3.1152 no 1_455
Cl1 H20 3.3247 no 2_645
Cl1 H22A 2.9914 no 2_645
Cl1 H26 3.1766 no 3_656
Cl1 H35 3.3120 no 3_656
Cl1 H36 3.5521 no 3_656
Cl2 H5 3.2681 no 2_645
Cl2 H37B 3.0810 no 4_454
Cl2 H37C 2.9843 no 4_454
Cl2 H40 3.1012 no 2_645
Cl3 H10 3.5810 no 1_455
Cl3 H11 3.5804 no 1_455
Cl3 H27 2.9852 no .
Cl3 H40 3.3732 no 2_645
Cl3 H42 3.3948 no 2_655
O1 H4 2.8362 no 3_866
O1 H39 2.6718 no 1_655
O1 H44B 3.0462 no 2_755
O2 H1 3.3882 no 2_745
O2 H21 2.6576 no 2_745
O2 H44A 3.5841 no .
O2 H44C 2.8680 no .
O2 H45 3.4170 no 2_655
O3 H17 2.7921 no 3_756
O3 H20 3.4820 no 4_555
O3 H22A 3.5570 no 4_555
O3 H22C 3.3221 no 4_555
O3 H23 2.6787 no 3_756
O4 H27 3.5036 no 2_655
O4 H43 3.3516 no 2_655
O4 H45 2.5067 no 2_655
C1 H22B 3.0042 no 2_755
C1 H22C 3.2934 no 2_755
C1 H35 3.0673 no 3_756
C1 H36 3.3015 no 3_756
C2 H22B 3.0606 no 2_755
C2 H32 3.4619 no 3_766
C2 H36 3.1542 no 3_756
C3 H32 2.8434 no 3_766
C3 H33 3.5493 no .
C3 H33 3.4044 no 3_766
C3 H36 3.5334 no 3_756
C4 H15A 3.0256 no 3_866
C4 H32 2.7554 no 3_766
C4 H37A 3.5580 no .
C4 H39 3.5630 no 3_766
C5 H15A 3.5416 no 1_455
C5 H32 3.0649 no .
C5 H33 3.5524 no 3_766
C5 H37C 3.2261 no 3_766
C5 H39 3.5320 no .
C6 H32 3.4352 no .
C6 H33 3.2133 no 3_766
C6 H35 3.1837 no 3_756
C6 H37C 3.4681 no 3_766
C7 H22C 3.3362 no 2_755
C7 H35 2.7321 no 3_756
C8 H32 3.5790 no .
C8 H32 3.3132 no 3_766
C8 H33 3.0967 no .
C8 H33 2.9069 no 3_766
C9 H15B 3.2390 no 3_866
C9 H22B 3.2319 no 2_755
C9 H36 3.5773 no 3_756
C9 H44C 3.5919 no 2_755
C10 H15B 3.1199 no 3_866
C10 H36 3.3730 no 3_756
C10 H44C 3.4171 no 2_755
C11 H15B 3.3851 no 3_866
C11 H27 3.5559 no 1_655
C11 H39 3.2288 no 1_655
C11 H44B 3.3710 no 2_755
C11 H44C 3.3171 no 2_755
C12 H39 3.4293 no 1_655
C12 H44A 3.2034 no 2_755
C12 H44B 3.0142 no 2_755
C12 H44C 3.3699 no 2_755
C13 H44A 2.9841 no 2_755
C13 H44B 3.4831 no 2_755
C13 H44C 3.5489 no 2_755
C14 H15B 3.5545 no 3_866
C14 H22B 3.2732 no 2_755
C14 H32 3.3650 no 3_766
C14 H44A 3.3822 no 2_755
C15 H4 2.8593 no 3_866
C15 H37A 3.5007 no 3_866
C15 H44B 3.4297 no 2_755
C16 H35 2.9620 no 3_756
C17 H35 2.8148 no 3_756
C18 H21 3.3699 no 2_745
C19 H21 3.0429 no 2_745
C19 H45 3.2933 no 2_655
C20 H45 3.5971 no 2_655
C21 H22C 3.5162 no 2_755
C22 H1 3.4570 no 2_745
C22 H21 3.1828 no 2_745
C22 H37C 3.5796 no 4_554
C22 H44C 3.4659 no .
C23 H14 3.1324 no 3_766
C23 H37A 3.0545 no 3_756
C23 H37B 3.0730 no 3_756
C24 H13 3.5075 no 3_766
C24 H14 2.8633 no 3_766
C24 H37A 3.1374 no 3_756
C25 H13 2.9349 no 3_766
C25 H14 3.2517 no 3_766
C25 H15B 3.2050 no 1_445
C25 H15C 3.4507 no 1_445
C26 H10 3.1555 no 3_756
C26 H13 3.3663 no 3_766
C26 H44A 3.0323 no 4_555
C27 H10 3.2679 no 1_455
C27 H11 3.0666 no 1_455
C27 H15C 3.3488 no 1_445
C27 H44A 2.9924 no 2_645
C28 H11 3.3413 no 1_455
C28 H13 3.2709 no 3_766
C28 H15C 2.8730 no 1_445
C29 H11 3.4249 no 1_455
C29 H15C 3.2537 no 1_445
C29 H37B 3.5003 no 3_756
C30 H13 3.1738 no 1_445
C30 H13 2.7903 no 3_766
C30 H15B 3.2651 no 1_445
C30 H15C 3.0041 no 1_445
C31 H14 3.1968 no 3_766
C31 H22A 3.5803 no 4_555
C31 H22B 3.5184 no 4_555
C31 H37A 3.0295 no 3_756
C32 H14 2.9767 no 3_766
C32 H22A 3.5826 no 4_555
C32 H22B 3.1927 no 4_555
C33 H22A 3.3414 no 4_555
C33 H22B 3.2436 no 4_555
C33 H22C 3.0719 no 4_555
C34 H17 3.4835 no 3_756
C34 H22A 3.0258 no 4_555
C34 H22B 3.5976 no 4_555
C34 H22C 3.0888 no 4_555
C35 H17 3.2231 no 3_756
C35 H22A 3.0391 no 4_555
C35 H33 3.4391 no 3_756
C36 H22A 3.3236 no 4_555
C36 H33 3.4874 no 3_756
C36 H37A 3.1514 no 3_756
C37 H15A 3.1172 no 3_866
C37 H22C 3.4116 no 4_555
C37 H23 2.9331 no 3_756
C38 H11 3.1633 no 1_455
C38 H18 3.5677 no .
C39 H5 3.4320 no .
C39 H11 2.7055 no 1_455
C39 H18 3.4960 no .
C40 H11 3.3731 no 1_455
C40 H18 3.2784 no .
C40 H45 3.0473 no 2_655
C41 H18 3.0459 no .
C41 H45 3.1807 no 2_655
C42 H18 3.0854 no .
C43 H18 3.3552 no .
C43 H37B 3.5168 no 3_756
C44 H15C 3.4043 no 2_745
C44 H22B 3.5789 no .
C44 H43 3.5921 no 2_655
C44 H45 3.5449 no 2_655
C45 H40 3.0118 no 2_645
H1 Cl1 2.9965 no 1_655
H1 O2 3.3882 no 2_755
H1 C22 3.4570 no 2_755
H1 H22B 3.0430 no 2_755
H1 H22C 3.4194 no 2_755
H1 H35 3.3744 no 3_756
H1 H36 3.5309 no 3_756
H4 O1 2.8362 no 3_866
H4 C15 2.8593 no 3_866
H4 H15A 2.4556 no 3_866
H4 H15B 2.8842 no 3_866
H4 H32 3.0957 no 3_766
H4 H39 2.9740 no 3_766
H5 Cl2 3.2681 no 2_655
H5 C39 3.4320 no .
H5 H15A 3.4215 no 1_455
H5 H32 3.5595 no .
H5 H37C 3.2301 no 3_766
H5 H39 2.9209 no .
H10 Cl1 3.1152 no 1_655
H10 Cl3 3.5810 no 1_655
H10 C26 3.1555 no 3_756
H10 C27 3.2679 no 1_655
H10 H15B 3.4046 no 3_866
H10 H26 2.9738 no 3_756
H10 H27 3.1562 no 1_655
H10 H36 2.7668 no 3_756
H11 Cl3 3.5804 no 1_655
H11 C27 3.0666 no 1_655
H11 C28 3.3413 no 1_655
H11 C29 3.4249 no 1_655
H11 C38 3.1633 no 1_655
H11 C39 2.7055 no 1_655
H11 C40 3.3731 no 1_655
H11 H27 2.8581 no 1_655
H11 H39 2.5046 no 1_655
H11 H40 3.5834 no 1_655
H13 C24 3.5075 no 3_766
H13 C25 2.9349 no 3_766
H13 C26 3.3663 no 3_766
H13 C28 3.2709 no 3_766
H13 C30 3.1738 no 1_665
H13 C30 2.7903 no 3_766
H13 H44A 3.1262 no 2_755
H14 C23 3.1324 no 3_766
H14 C24 2.8633 no 3_766
H14 C25 3.2517 no 3_766
H14 C31 3.1968 no 3_766
H14 C32 2.9767 no 3_766
H14 H22B 3.1559 no 2_755
H14 H23 3.3891 no 3_766
H14 H32 2.4831 no 3_766
H15A C4 3.0256 no 3_866
H15A C5 3.5416 no 1_655
H15A C37 3.1172 no 3_866
H15A H4 2.4556 no 3_866
H15A H5 3.4215 no 1_655
H15A H37A 2.6406 no 3_866
H15A H37B 2.8623 no 3_866
H15A H37C 3.3847 no 3_866
H15B C9 3.2390 no 3_866
H15B C10 3.1199 no 3_866
H15B C11 3.3851 no 3_866
H15B C14 3.5545 no 3_866
H15B C25 3.2050 no 1_665
H15B C30 3.2651 no 1_665
H15B H4 2.8842 no 3_866
H15B H10 3.4046 no 3_866
H15B H36 3.4983 no 1_665
H15C C25 3.4507 no 1_665
H15C C27 3.3488 no 1_665
H15C C28 2.8730 no 1_665
H15C C29 3.2537 no 1_665
H15C C30 3.0041 no 1_665
H15C C44 3.4043 no 2_755
H15C H43 3.3304 no 1_665
H15C H44A 2.9801 no 2_755
H15C H44B 2.9187 no 2_755
H17 O3 2.7921 no 3_756
H17 C34 3.4835 no 3_756
H17 C35 3.2231 no 3_756
H17 H23 2.8300 no .
H17 H32 3.5379 no .
H17 H35 2.4681 no 3_756
H18 C38 3.5677 no .
H18 C39 3.4960 no .
H18 C40 3.2784 no .
H18 C41 3.0459 no .
H18 C42 3.0854 no .
H18 C43 3.3552 no .
H18 H21 3.3003 no 2_745
H18 H42 3.4699 no .
H20 Cl1 3.3247 no 2_655
H20 O3 3.4820 no 4_554
H21 O2 2.6576 no 2_755
H21 C18 3.3699 no 2_755
H21 C19 3.0429 no 2_755
H21 C22 3.1828 no 2_755
H21 H18 3.3003 no 2_755
H21 H22B 3.4805 no 2_755
H21 H22C 2.8498 no 2_755
H22A Cl1 2.9914 no 2_655
H22A O3 3.5570 no 4_554
H22A C31 3.5803 no 4_554
H22A C32 3.5826 no 4_554
H22A C33 3.3414 no 4_554
H22A C34 3.0258 no 4_554
H22A C35 3.0391 no 4_554
H22A C36 3.3236 no 4_554
H22A H26 3.1376 no 4_554
H22A H35 3.4047 no 4_554
H22A H45 3.3346 no 2_655
H22B C1 3.0042 no 2_745
H22B C2 3.0606 no 2_745
H22B C9 3.2319 no 2_745
H22B C14 3.2732 no 2_745
H22B C31 3.5184 no 4_554
H22B C32 3.1927 no 4_554
H22B C33 3.2436 no 4_554
H22B C34 3.5976 no 4_554
H22B C44 3.5789 no .
H22B H1 3.0430 no 2_745
H22B H14 3.1559 no 2_745
H22B H21 3.4805 no 2_745
H22B H26 3.4385 no 4_554
H22B H32 3.4721 no 4_554
H22B H33 3.5532 no 4_554
H22B H44A 3.2434 no .
H22B H44C 3.0899 no .
H22C O3 3.3221 no 4_554
H22C C1 3.2934 no 2_745
H22C C7 3.3362 no 2_745
H22C C21 3.5162 no 2_745
H22C C33 3.0719 no 4_554
H22C C34 3.0888 no 4_554
H22C C37 3.4116 no 4_554
H22C H1 3.4194 no 2_745
H22C H21 2.8498 no 2_745
H22C H33 3.1792 no 4_554
H22C H37C 2.6736 no 4_554
H23 O3 2.6787 no 3_756
H23 C37 2.9331 no 3_756
H23 H14 3.3891 no 3_766
H23 H17 2.8300 no .
H23 H37A 2.8592 no 3_756
H23 H37B 2.7600 no 3_756
H26 Cl1 3.1766 no 3_656
H26 H10 2.9738 no 3_756
H26 H22A 3.1376 no 4_555
H26 H22B 3.4385 no 4_555
H26 H44A 2.9884 no 4_555
H27 Cl3 2.9852 no .
H27 O4 3.5036 no 2_645
H27 C11 3.5559 no 1_455
H27 H10 3.1562 no 1_455
H27 H11 2.8581 no 1_455
H27 H44A 2.9358 no 2_645
H27 H45 3.4251 no .
H32 C2 3.4619 no 3_766
H32 C3 2.8434 no 3_766
H32 C4 2.7554 no 3_766
H32 C5 3.0649 no .
H32 C6 3.4352 no .
H32 C8 3.5790 no .
H32 C8 3.3132 no 3_766
H32 C14 3.3650 no 3_766
H32 H4 3.0957 no 3_766
H32 H5 3.5595 no .
H32 H14 2.4831 no 3_766
H32 H17 3.5379 no .
H32 H22B 3.4721 no 4_555
H33 C3 3.5493 no .
H33 C3 3.4044 no 3_766
H33 C5 3.5524 no 3_766
H33 C6 3.2133 no 3_766
H33 C8 3.0967 no .
H33 C8 2.9069 no 3_766
H33 C35 3.4391 no 3_756
H33 C36 3.4874 no 3_756
H33 H22B 3.5532 no 4_555
H33 H22C 3.1792 no 4_555
H35 Cl1 3.3120 no 3_656
H35 C1 3.0673 no 3_756
H35 C6 3.1837 no 3_756
H35 C7 2.7321 no 3_756
H35 C16 2.9620 no 3_756
H35 C17 2.8148 no 3_756
H35 H1 3.3744 no 3_756
H35 H17 2.4681 no 3_756
H35 H22A 3.4047 no 4_555
H36 Cl1 3.5521 no 3_656
H36 C1 3.3015 no 3_756
H36 C2 3.1542 no 3_756
H36 C3 3.5334 no 3_756
H36 C9 3.5773 no 3_756
H36 C10 3.3730 no 3_756
H36 H1 3.5309 no 3_756
H36 H10 2.7668 no 3_756
H36 H15B 3.4983 no 1_445
H36 H37A 3.1736 no 3_756
H37A C4 3.5580 no .
H37A C15 3.5007 no 3_866
H37A C23 3.0545 no 3_756
H37A C24 3.1374 no 3_756
H37A C31 3.0295 no 3_756
H37A C36 3.1514 no 3_756
H37A H15A 2.6406 no 3_866
H37A H23 2.8592 no 3_756
H37A H36 3.1736 no 3_756
H37B Cl2 3.0810 no 4_655
H37B C23 3.0730 no 3_756
H37B C29 3.5003 no 3_756
H37B C43 3.5168 no 3_756
H37B H15A 2.8623 no 3_866
H37B H23 2.7600 no 3_756
H37B H43 3.1891 no 3_756
H37C Cl2 2.9843 no 4_655
H37C C5 3.2261 no 3_766
H37C C6 3.4681 no 3_766
H37C C22 3.5796 no 4_555
H37C H5 3.2301 no 3_766
H37C H15A 3.3847 no 3_866
H37C H22C 2.6736 no 4_555
H39 O1 2.6718 no 1_455
H39 C4 3.5630 no 3_766
H39 C5 3.5320 no .
H39 C11 3.2288 no 1_455
H39 C12 3.4293 no 1_455
H39 H4 2.9740 no 3_766
H39 H5 2.9209 no .
H39 H11 2.5046 no 1_455
H40 Cl2 3.1012 no 2_655
H40 Cl3 3.3732 no 2_655
H40 C45 3.0118 no 2_655
H40 H11 3.5834 no 1_455
H40 H42 3.4696 no 2_655
H40 H45 2.4706 no 2_655
H42 Cl3 3.3948 no 2_645
H42 H18 3.4699 no .
H42 H40 3.4696 no 2_645
H43 O4 3.3516 no 2_645
H43 C44 3.5921 no 2_645
H43 H15C 3.3304 no 1_445
H43 H37B 3.1891 no 3_756
H43 H44A 3.5455 no 2_645
H43 H44B 3.2791 no 2_645
H44A O2 3.5841 no .
H44A C12 3.2034 no 2_745
H44A C13 2.9841 no 2_745
H44A C14 3.3822 no 2_745
H44A C26 3.0323 no 4_554
H44A C27 2.9924 no 2_655
H44A H13 3.1262 no 2_745
H44A H15C 2.9801 no 2_745
H44A H22B 3.2434 no .
H44A H26 2.9884 no 4_554
H44A H27 2.9358 no 2_655
H44A H43 3.5455 no 2_655
H44A H45 3.5166 no 2_655
H44B O1 3.0462 no 2_745
H44B C11 3.3710 no 2_745
H44B C12 3.0142 no 2_745
H44B C13 3.4831 no 2_745
H44B C15 3.4297 no 2_745
H44B H15C 2.9187 no 2_745
H44B H43 3.2791 no 2_655
H44C O2 2.8680 no .
H44C C9 3.5919 no 2_745
H44C C10 3.4171 no 2_745
H44C C11 3.3171 no 2_745
H44C C12 3.3699 no 2_745
H44C C13 3.5489 no 2_745
H44C C22 3.4659 no .
H44C H22B 3.0899 no .
H45 O2 3.4170 no 2_645
H45 O4 2.5067 no 2_645
H45 C19 3.2933 no 2_645
H45 C20 3.5971 no 2_645
H45 C40 3.0473 no 2_645
H45 C41 3.1807 no 2_645
H45 C44 3.5449 no 2_645
H45 H22A 3.3346 no 2_645
H45 H27 3.4251 no .
H45 H40 2.4706 no 2_645
H45 H44A 3.5166 no 2_645
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C15 O1 C12 C11 172.5(3) no . . .
C15 O1 C12 C13 -5.4(4) no . . .
C22 O2 C19 C18 -176.4(3) no . . .
C22 O2 C19 C20 2.7(5) no . . .
C37 O3 C34 C33 3.9(4) no . . .
C37 O3 C34 C35 -175.7(3) no . . .
C44 O4 C41 C40 179.5(3) no . . .
C44 O4 C41 C42 -1.2(5) no . . .
C2 C1 C7 C6 3.5(5) no . . .
C2 C1 C7 C16 -174.8(3) no . . .
C7 C1 C2 C3 2.8(4) no . . .
C7 C1 C2 C9 -176.3(3) no . . .
C1 C2 C3 C4 172.5(3) no . . .
C1 C2 C3 C8 -6.2(4) no . . .
C1 C2 C9 C10 -46.0(4) no . . .
C1 C2 C9 C14 130.3(3) no . . .
C3 C2 C9 C10 135.0(3) no . . .
C3 C2 C9 C14 -48.8(4) no . . .
C9 C2 C3 C4 -8.4(4) no . . .
C9 C2 C3 C8 172.9(3) no . . .
C2 C3 C4 C5 176.9(3) no . . 3_766
C2 C3 C8 C6 3.4(4) no . . .
C2 C3 C8 C8 -176.6(3) no . . 3_766
C4 C3 C8 C6 -175.3(3) no . . .
C4 C3 C8 C8 4.7(4) no . . 3_766
C8 C3 C4 C5 -4.4(4) no . . 3_766
C3 C4 C5 C6 -0.7(5) no . 3_766 3_766
C4 C5 C6 C7 176.8(3) no 3_766 . .
C4 C5 C6 C8 -5.4(4) no 3_766 . .
C5 C6 C7 C1 171.6(3) no . . .
C5 C6 C7 C16 -10.2(5) no . . .
C5 C6 C8 C3 -175.0(3) no . . .
C5 C6 C8 C8 4.9(4) no . . 3_766
C7 C6 C8 C3 2.8(4) no . . .
C7 C6 C8 C8 -177.2(3) no . . 3_766
C8 C6 C7 C1 -6.2(4) no . . .
C8 C6 C7 C16 172.0(3) no . . .
C1 C7 C16 C17 132.2(3) no . . .
C1 C7 C16 C21 -43.3(4) no . . .
C6 C7 C16 C17 -46.1(4) no . . .
C6 C7 C16 C21 138.4(3) no . . .
C3 C8 C8 C6 -0.0(4) no . 3_766 3_766
C6 C8 C8 C3 0.0(4) no . 3_766 3_766
C2 C9 C10 C11 175.3(3) no . . .
C2 C9 C14 C13 -174.6(3) no . . .
C10 C9 C14 C13 1.9(4) no . . .
C14 C9 C10 C11 -1.2(4) no . . .
C9 C10 C11 C12 -0.4(5) no . . .
C10 C11 C12 O1 -176.6(3) no . . .
C10 C11 C12 C13 1.4(5) no . . .
O1 C12 C13 C14 177.0(3) no . . .
C11 C12 C13 C14 -0.8(5) no . . .
C12 C13 C14 C9 -0.9(5) no . . .
C7 C16 C17 C18 -176.3(3) no . . .
C7 C16 C21 C20 176.5(3) no . . .
C17 C16 C21 C20 0.9(5) no . . .
C21 C16 C17 C18 -0.6(5) no . . .
C16 C17 C18 C19 -0.8(5) no . . .
C17 C18 C19 O2 -178.9(3) no . . .
C17 C18 C19 C20 2.0(5) no . . .
O2 C19 C20 C21 179.2(3) no . . .
C18 C19 C20 C21 -1.7(5) no . . .
C19 C20 C21 C16 0.3(5) no . . .
C24 C23 C29 C28 0.2(5) no . . .
C24 C23 C29 C38 178.3(3) no . . .
C29 C23 C24 C25 -2.9(4) no . . .
C29 C23 C24 C31 178.5(3) no . . .
C23 C24 C25 C26 -173.9(3) no . . .
C23 C24 C25 C30 2.8(4) no . . .
C23 C24 C31 C32 46.6(4) no . . .
C23 C24 C31 C36 -132.5(3) no . . .
C25 C24 C31 C32 -132.0(3) no . . .
C25 C24 C31 C36 48.9(4) no . . .
C31 C24 C25 C26 4.7(5) no . . .
C31 C24 C25 C30 -178.5(3) no . . .
C24 C25 C26 C27 -179.7(3) no . . 3_656
C24 C25 C30 C28 -0.3(4) no . . .
C24 C25 C30 C30 -179.2(3) no . . 3_656
C26 C25 C30 C28 176.6(3) no . . .
C26 C25 C30 C30 -2.3(4) no . . 3_656
C30 C25 C26 C27 3.5(4) no . . 3_656
C25 C26 C27 C28 -1.2(5) no . 3_656 3_656
C26 C27 C28 C29 -177.6(3) no 3_656 . .
C26 C27 C28 C30 2.3(4) no 3_656 . .
C27 C28 C29 C23 -177.7(3) no . . .
C27 C28 C29 C38 4.3(4) no . . .
C27 C28 C30 C25 177.7(3) no . . .
C27 C28 C30 C30 -3.3(4) no . . 3_656
C29 C28 C30 C25 -2.4(4) no . . .
C29 C28 C30 C30 176.6(3) no . . 3_656
C30 C28 C29 C23 2.5(4) no . . .
C30 C28 C29 C38 -175.6(3) no . . .
C23 C29 C38 C39 -73.2(4) no . . .
C23 C29 C38 C43 105.8(4) no . . .
C28 C29 C38 C39 104.8(3) no . . .
C28 C29 C38 C43 -76.1(4) no . . .
C25 C30 C30 C28 -1.0(4) no . 3_656 3_656
C28 C30 C30 C25 1.0(4) no . 3_656 3_656
C24 C31 C32 C33 178.1(3) no . . .
C24 C31 C36 C35 -177.9(3) no . . .
C32 C31 C36 C35 3.0(4) no . . .
C36 C31 C32 C33 -2.7(5) no . . .
C31 C32 C33 C34 0.1(5) no . . .
C32 C33 C34 O3 -177.2(3) no . . .
C32 C33 C34 C35 2.4(5) no . . .
O3 C34 C35 C36 177.5(3) no . . .
C33 C34 C35 C36 -2.1(5) no . . .
C34 C35 C36 C31 -0.6(5) no . . .
C29 C38 C39 C40 -178.4(3) no . . .
C29 C38 C43 C42 -179.3(3) no . . .
C39 C38 C43 C42 -0.2(5) no . . .
C43 C38 C39 C40 2.5(5) no . . .
C38 C39 C40 C41 -3.5(5) no . . .
C39 C40 C41 O4 -178.5(3) no . . .
C39 C40 C41 C42 2.2(5) no . . .
O4 C41 C42 C43 -179.2(3) no . . .
C40 C41 C42 C43 0.1(5) no . . .
C41 C42 C43 C38 -1.1(5) no . . .
