#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150666.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_7150666
loop_
_publ_author_name
'Hu, Hai-Yu'
'Xiang, Jun-Feng'
'Chen, Chuan-Feng'
_publ_section_title
;
 Conformationally constrained aromatic oligoamide foldamers with
 supersecondary structure motifs
;
_journal_issue                   12
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2534
_journal_page_last               2539
_journal_paper_doi               10.1039/b903178b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C126 H120 N16 O18,4.5(CHCl3),2(MeOH)'
_chemical_formula_sum            'C133 H132.5 Cl13.5 N16 O20'
_chemical_formula_weight         2753.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.78(3)
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                104.06(3)
_cell_formula_units_Z            1
_cell_length_a                   14.041(3)
_cell_length_b                   15.327(3)
_cell_length_c                   18.740(4)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.987
_cell_measurement_theta_min      1.771
_cell_volume                     3458.6(19)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1890
_diffrn_reflns_av_sigmaI/netI    0.3473
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         12103
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.2973
_refine_ls_R_factor_gt           0.1473
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.4435
_reflns_number_gt                4485
_reflns_number_total             12103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903178b.txt
_cod_data_source_block           r81118g1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3458.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C133 H132.50 Cl13.50 N16 O20'
_cod_database_code               7150666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3007(4) 0.5827(5) 0.3505(4) 0.0631(19) Uani 1 1 d . . .
O2 O 0.4963(4) 0.7050(5) 0.6496(4) 0.067(2) Uani 1 1 d . . .
O3 O 0.4688(4) 0.2792(6) 0.6970(4) 0.078(2) Uani 1 1 d . . .
O4 O 0.1978(5) 0.0028(6) 0.4312(4) 0.074(2) Uani 1 1 d . . .
O5 O -0.0616(4) 0.1711(4) 0.1758(4) 0.0595(18) Uani 1 1 d . . .
O6 O 0.0055(4) 0.5447(4) 0.2838(3) 0.0511(17) Uani 1 1 d . . .
O7 O 0.2614(4) 0.7224(5) 0.6880(4) 0.0609(19) Uani 1 1 d . . .
O8 O 0.2357(5) 0.4108(5) 0.7336(4) 0.076(2) Uani 1 1 d . . .
O9 O -0.0079(4) 0.1560(5) 0.4671(4) 0.074(2) Uani 1 1 d . . .
N1 N 0.2525(4) 0.4123(6) 0.3030(4) 0.048(2) Uani 1 1 d . . .
H1 H 0.2493 0.3662 0.3194 0.058 Uiso 1 1 calc R . .
N2 N 0.3286(4) 0.4296(6) 0.4530(4) 0.052(2) Uani 1 1 d . . .
N3 N 0.2937(5) 0.2589(6) 0.4795(5) 0.055(2) Uani 1 1 d . . .
N4 N 0.1471(5) 0.0964(6) 0.3689(5) 0.060(2) Uani 1 1 d . . .
H1A H 0.1604 0.1568 0.3747 0.072 Uiso 1 1 calc R . .
N5 N 0.0037(4) 0.1534(5) 0.2894(4) 0.048(2) Uani 1 1 d . . .
H5A H 0.0291 0.1841 0.3412 0.058 Uiso 1 1 calc R . .
N6 N 0.0469(4) 0.3462(5) 0.3813(4) 0.0436(19) Uani 1 1 d . . .
N7 N 0.1346(4) 0.4152(5) 0.5464(4) 0.0402(17) Uani 1 1 d . . .
N8 N 0.1358(5) 0.2826(6) 0.6084(5) 0.061(2) Uani 1 1 d . . .
H8 H 0.1006 0.2727 0.5611 0.073 Uiso 1 1 calc R . .
C1 C 0.2113(6) 0.3793(7) 0.2183(6) 0.056(3) Uani 1 1 d . . .
C2 C 0.1662(6) 0.2784(7) 0.1701(6) 0.060(3) Uani 1 1 d . . .
H2 H 0.1650 0.2336 0.1931 0.072 Uiso 1 1 calc R . .
C3 C 0.1235(8) 0.2446(9) 0.0890(7) 0.081(4) Uani 1 1 d . . .
H3 H 0.0892 0.1768 0.0569 0.097 Uiso 1 1 calc R . .
C4 C 0.1310(9) 0.3103(9) 0.0538(7) 0.088(4) Uani 1 1 d . . .
H4 H 0.1045 0.2864 -0.0019 0.106 Uiso 1 1 calc R . .
C5 C 0.1779(9) 0.4122(9) 0.1017(7) 0.094(4) Uani 1 1 d . . .
H5 H 0.1823 0.4565 0.0781 0.113 Uiso 1 1 calc R . .
C6 C 0.2181(7) 0.4472(8) 0.1845(7) 0.071(3) Uani 1 1 d . . .
H6 H 0.2493 0.5151 0.2172 0.085 Uiso 1 1 calc R . .
C7 C 0.2955(6) 0.5053(8) 0.3606(6) 0.052(2) Uani 1 1 d . . .
C8 C 0.3406(5) 0.5136(8) 0.4446(5) 0.056(3) Uani 1 1 d . . .
C9 C 0.3936(6) 0.6085(8) 0.5064(6) 0.060(3) Uani 1 1 d . . .
H9 H 0.3976 0.6640 0.4960 0.072 Uiso 1 1 calc R . .
C10 C 0.4413(5) 0.6204(8) 0.5850(5) 0.059(3) Uani 1 1 d . . .
C11 C 0.4337(6) 0.5319(8) 0.5951(6) 0.063(3) Uani 1 1 d . . .
C12 C 0.4843(6) 0.5358(9) 0.6720(5) 0.064(3) Uani 1 1 d . . .
H12 H 0.5204 0.5970 0.7162 0.077 Uiso 1 1 calc R . .
C13 C 0.4795(6) 0.4516(9) 0.6799(6) 0.067(3) Uani 1 1 d . . .
H13 H 0.5171 0.4554 0.7287 0.081 Uiso 1 1 calc R . .
C14 C 0.4186(6) 0.3570(9) 0.6161(6) 0.064(3) Uani 1 1 d . . .
C15 C 0.4098(6) 0.2670(9) 0.6242(6) 0.068(3) Uani 1 1 d . . .
C16 C 0.3451(6) 0.1753(9) 0.5626(7) 0.074(4) Uani 1 1 d . . .
H16 H 0.3404 0.1158 0.5668 0.089 Uiso 1 1 calc R . .
C17 C 0.2864(6) 0.1788(8) 0.4924(6) 0.056(3) Uani 1 1 d . . .
C18 C 0.3617(5) 0.3483(8) 0.5400(5) 0.056(3) Uani 1 1 d . . .
C19 C 0.3731(5) 0.4384(7) 0.5287(5) 0.048(2) Uani 1 1 d . . .
C20 C 0.5223(7) 0.7969(8) 0.6391(6) 0.073(3) Uani 1 1 d . . .
H20A H 0.4608 0.8140 0.6264 0.087 Uiso 1 1 calc R . .
H20B H 0.5512 0.7891 0.5954 0.087 Uiso 1 1 calc R . .
C21 C 0.6013(7) 0.8770(9) 0.7178(6) 0.077(3) Uani 1 1 d . . .
H21 H 0.5682 0.8896 0.7598 0.092 Uiso 1 1 calc R . .
C22 C 0.6351(8) 0.9722(8) 0.7036(7) 0.087(4) Uani 1 1 d . . .
H22A H 0.6912 1.0234 0.7500 0.130 Uiso 1 1 calc R . .
H22B H 0.5775 0.9948 0.6949 0.130 Uiso 1 1 calc R . .
H22C H 0.6576 0.9573 0.6570 0.130 Uiso 1 1 calc R . .
C23 C 0.6939(7) 0.8470(9) 0.7440(7) 0.080(4) Uani 1 1 d . . .
H23A H 0.6754 0.8015 0.7673 0.120 Uiso 1 1 calc R . .
H23B H 0.7512 0.9052 0.7832 0.120 Uiso 1 1 calc R . .
H23C H 0.7135 0.8156 0.6979 0.120 Uiso 1 1 calc R . .
C24 C 0.4704(7) 0.1886(10) 0.7090(7) 0.089(5) Uani 1 1 d . . .
H24A H 0.5080 0.1541 0.6780 0.107 Uiso 1 1 calc R . .
H24B H 0.4008 0.1432 0.6949 0.107 Uiso 1 1 calc R . .
C25 C 0.5319(8) 0.2378(11) 0.8062(9) 0.153(9) Uani 1 1 d D . .
H25 H 0.5091 0.2880 0.8403 0.184 Uiso 1 1 calc R . .
C26 C 0.6509(8) 0.2762(14) 0.8073(10) 0.179(11) Uani 1 1 d . . .
H26A H 0.6728 0.2201 0.7873 0.268 Uiso 1 1 calc R . .
H26B H 0.6952 0.3202 0.8615 0.268 Uiso 1 1 calc R . .
H26C H 0.6550 0.3109 0.7736 0.268 Uiso 1 1 calc R . .
C27 C 0.5233(15) 0.1477(13) 0.8226(13) 0.194(8) Uani 1 1 d DU . .
H27A H 0.4514 0.1096 0.8082 0.292 Uiso 1 1 calc R . .
H27B H 0.5574 0.1682 0.8789 0.292 Uiso 1 1 calc R . .
H27C H 0.5557 0.1076 0.7911 0.292 Uiso 1 1 calc R . .
C28 C 0.2062(6) 0.0817(8) 0.4285(6) 0.062(3) Uani 1 1 d . . .
C29 C 0.0641(6) 0.0203(7) 0.2970(5) 0.053(2) Uani 1 1 d . . .
C30 C 0.0557(8) -0.0783(7) 0.2673(6) 0.063(3) Uani 1 1 d . . .
H30 H 0.1020 -0.0994 0.2945 0.076 Uiso 1 1 calc R . .
C31 C -0.0244(8) -0.1466(8) 0.1951(7) 0.071(3) Uani 1 1 d . . .
H31 H -0.0326 -0.2138 0.1751 0.085 Uiso 1 1 calc R . .
C32 C -0.0892(8) -0.1150(7) 0.1549(6) 0.068(3) Uani 1 1 d . . .
H32 H -0.1410 -0.1606 0.1066 0.082 Uiso 1 1 calc R . .
C33 C -0.0797(6) -0.0157(7) 0.1845(5) 0.055(2) Uani 1 1 d . . .
H33 H -0.1249 0.0047 0.1556 0.066 Uiso 1 1 calc R . .
C34 C -0.0055(6) 0.0524(6) 0.2550(6) 0.053(3) Uani 1 1 d . . .
C35 C -0.0228(5) 0.2075(6) 0.2506(5) 0.046(2) Uani 1 1 d . . .
C36 C 0.0029(5) 0.3164(6) 0.3033(5) 0.045(2) Uani 1 1 d . . .
C37 C -0.0167(5) 0.3758(6) 0.2647(5) 0.042(2) Uani 1 1 d . . .
H37 H -0.0507 0.3489 0.2094 0.050 Uiso 1 1 calc R . .
C38 C 0.0166(5) 0.4758(6) 0.3121(5) 0.039(2) Uani 1 1 d . . .
C39 C 0.0660(5) 0.5147(6) 0.3965(5) 0.042(2) Uani 1 1 d . . .
C40 C 0.1028(5) 0.6183(7) 0.4476(5) 0.052(3) Uani 1 1 d . . .
H40 H 0.0917 0.6624 0.4260 0.063 Uiso 1 1 calc R . .
C41 C 0.1536(5) 0.6533(6) 0.5271(5) 0.049(2) Uani 1 1 d . . .
H41 H 0.1798 0.7216 0.5592 0.058 Uiso 1 1 calc R . .
C42 C 0.1677(5) 0.5869(7) 0.5628(5) 0.047(2) Uani 1 1 d . . .
C43 C 0.2217(6) 0.6227(7) 0.6456(6) 0.052(3) Uani 1 1 d . . .
C44 C 0.2271(6) 0.5546(7) 0.6782(6) 0.055(3) Uani 1 1 d . . .
H44 H 0.2593 0.5760 0.7331 0.066 Uiso 1 1 calc R . .
C45 C 0.1823(5) 0.4524(6) 0.6258(5) 0.043(2) Uani 1 1 d . . .
C46 C 0.1275(5) 0.4837(6) 0.5150(5) 0.043(2) Uani 1 1 d . . .
C47 C 0.0773(5) 0.4456(6) 0.4283(5) 0.040(2) Uani 1 1 d . . .
C48 C -0.0408(8) 0.5091(8) 0.1985(6) 0.070(3) Uani 1 1 d . . .
H48A H -0.1148 0.4747 0.1826 0.084 Uiso 1 1 calc R . .
H48B H -0.0106 0.4627 0.1700 0.084 Uiso 1 1 calc R . .
C49 C -0.0214(9) 0.5973(8) 0.1773(6) 0.080(3) Uani 1 1 d . . .
H49 H -0.0507 0.6434 0.2086 0.096 Uiso 1 1 calc R . .
C50 C -0.0836(19) 0.5577(11) 0.0871(9) 0.228(13) Uani 1 1 d . . .
H50A H -0.0947 0.6116 0.0760 0.343 Uiso 1 1 calc R . .
H50B H -0.1495 0.5085 0.0745 0.343 Uiso 1 1 calc R . .
H50C H -0.0454 0.5282 0.0546 0.343 Uiso 1 1 calc R . .
C51 C 0.0903(9) 0.6511(11) 0.1996(11) 0.121(6) Uani 1 1 d . . .
H51A H 0.1227 0.6741 0.2566 0.182 Uiso 1 1 calc R . .
H51B H 0.0997 0.7069 0.1864 0.182 Uiso 1 1 calc R . .
H51C H 0.1214 0.6072 0.1705 0.182 Uiso 1 1 calc R . .
C52 C 0.3274(7) 0.7645(8) 0.7717(6) 0.069(3) Uani 1 1 d . . .
H52A H 0.3835 0.7381 0.7758 0.083 Uiso 1 1 calc R . .
H52B H 0.2875 0.7486 0.8046 0.083 Uiso 1 1 calc R . .
C53 C 0.3705(8) 0.8764(8) 0.7994(7) 0.084(4) Uani 1 1 d . . .
H53 H 0.4101 0.8874 0.7642 0.101 Uiso 1 1 calc R . .
C54 C 0.4481(9) 0.9261(9) 0.8848(7) 0.103(5) Uani 1 1 d . . .
H54A H 0.4775 0.9963 0.9007 0.155 Uiso 1 1 calc R . .
H54B H 0.5023 0.8982 0.8860 0.155 Uiso 1 1 calc R . .
H54C H 0.4132 0.9152 0.9214 0.155 Uiso 1 1 calc R . .
C55 C 0.2933(9) 0.9239(9) 0.7922(9) 0.109(5) Uani 1 1 d . . .
H55A H 0.2302 0.8763 0.7504 0.164 Uiso 1 1 calc R . .
H55B H 0.3188 0.9782 0.7789 0.164 Uiso 1 1 calc R . .
H55C H 0.2800 0.9486 0.8425 0.164 Uiso 1 1 calc R . .
C56 C 0.1878(7) 0.3799(8) 0.6621(6) 0.056(2) Uani 1 1 d . . .
C57 C 0.1321(6) 0.1958(8) 0.6204(6) 0.060(3) Uani 1 1 d . . .
C58 C 0.2003(6) 0.2079(8) 0.6947(6) 0.068(3) Uani 1 1 d . . .
H58 H 0.2409 0.2704 0.7359 0.081 Uiso 1 1 calc R . .
C59 C 0.2021(6) 0.1189(9) 0.7019(7) 0.071(4) Uani 1 1 d . . .
H59 H 0.2484 0.1242 0.7479 0.085 Uiso 1 1 calc R . .
C60 C 0.1395(6) 0.0266(8) 0.6447(6) 0.069(3) Uani 1 1 d . . .
H60 H 0.1418 -0.0294 0.6527 0.082 Uiso 1 1 calc R . .
C61 C 0.0725(6) 0.0170(8) 0.5746(6) 0.062(3) Uani 1 1 d . . .
C62 C 0.0693(6) 0.1023(8) 0.5620(6) 0.059(3) Uani 1 1 d . . .
C63 C -0.0045(6) 0.0866(8) 0.4852(6) 0.061(3) Uani 1 1 d . . .
Cl1 Cl 0.2509(4) 0.9802(6) 0.0175(4) 0.132(3) Uani 0.643(8) 1 d PDU A 1
Cl2 Cl 0.1234(3) 0.8738(5) 0.0812(2) 0.094(2) Uani 0.643(8) 1 d PDU A 1
Cl3 Cl 0.2263(6) 0.7766(7) -0.0282(5) 0.155(3) Uani 0.643(8) 1 d PDU A 1
Cl1' Cl 0.2971(10) 0.8898(17) 0.0229(12) 0.198(8) Uani 0.357(8) 1 d PDU A 2
Cl2' Cl 0.1074(17) 0.9328(16) 0.0601(15) 0.272(11) Uani 0.357(8) 1 d PDU A 2
Cl3' Cl 0.147(2) 0.7457(13) 0.0018(18) 0.276(12) Uani 0.357(8) 1 d PDU A 2
C64 C 0.1679(9) 0.8637(7) 0.0019(7) 0.137(6) Uani 1 1 d D . .
Cl4 Cl 0.3810(6) 0.6580(6) 0.9181(5) 0.145(3) Uani 0.603(4) 1 d PDU B 1
Cl5 Cl 0.4403(9) 0.4884(9) 0.9085(8) 0.219(4) Uani 0.603(4) 1 d PDU B 1
Cl6 Cl 0.5778(6) 0.6727(7) 0.8896(5) 0.163(3) Uani 0.603(4) 1 d PDU B 1
Cl4' Cl 0.484(2) 0.7140(12) 0.9019(17) 0.145(3) Uani 0.147(4) 1 d PDU B 2
Cl5' Cl 0.376(2) 0.562(3) 0.935(2) 0.219(4) Uani 0.147(4) 1 d PDU B 2
Cl6' Cl 0.5696(15) 0.569(2) 0.911(2) 0.163(3) Uani 0.147(4) 1 d PDU B 2
C65 C 0.4592(11) 0.5913(10) 0.8844(11) 0.295(19) Uani 1 1 d D . .
Cl7 Cl 0.3308(4) 0.7885(4) 0.4301(3) 0.0645(14) Uani 0.50 1 d PDU C 1
Cl8 Cl 0.3304(3) 0.9243(3) 0.5812(3) 0.0529(12) Uani 0.50 1 d PDU C 1
Cl9 Cl 0.4743(3) 0.9904(5) 0.5072(4) 0.0859(18) Uani 0.50 1 d PDU . 1
C66 C 0.3507(8) 0.9117(7) 0.4902(6) 0.060(6) Uani 0.50 1 d PD C 1
O10 O 0.6324(18) 0.841(2) 0.0387(16) 0.070(7) Uani 0.25 1 d PDU . 2
C67 C 0.632(3) 0.749(2) 0.044(3) 0.073(11) Uani 0.25 1 d PDU D 2
O11 O 0.6467(15) 0.6716(19) 0.0332(15) 0.065(7) Uani 0.25 1 d PDU E 1
C68 C 0.7202(18) 0.638(2) 0.075(2) 0.047(8) Uani 0.25 1 d PDU E 1
O12 O 0.3085(14) 0.8808(16) 0.5189(15) 0.046(5) Uani 0.25 1 d PDU F 2
C69 C 0.270(2) 0.8262(19) 0.4311(15) 0.041(7) Uani 0.25 1 d PDU F 2
O13 O 0.2702(14) 1.060(2) 0.0200(14) 0.054(6) Uani 0.25 1 d PDU G 2
C70 C 0.325(3) 1.137(3) 0.000(3) 0.085(12) Uani 0.25 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C10 O2 C20 118.2(7) . . ?
C15 O3 C24 118.2(9) . . ?
C38 O6 C48 117.1(7) . . ?
C43 O7 C52 118.9(6) . . ?
C7 N1 C1 128.6(7) . . ?
C7 N1 H1 115.7 . . ?
C1 N1 H1 115.7 . . ?
C8 N2 C19 116.7(8) . . ?
C17 N3 C18 117.5(7) . . ?
C28 N4 C29 126.5(8) . . ?
C28 N4 H1A 116.8 . . ?
C29 N4 H1A 116.8 . . ?
C35 N5 C34 127.6(7) . . ?
C35 N5 H5A 116.2 . . ?
C34 N5 H5A 116.2 . . ?
C36 N6 C47 116.3(6) . . ?
C45 N7 C46 116.3(7) . . ?
C56 N8 C57 128.6(8) . . ?
C56 N8 H8 115.7 . . ?
C57 N8 H8 115.7 . . ?
C2 C1 C6 120.7(9) . . ?
C2 C1 N1 118.5(7) . . ?
C6 C1 N1 120.8(9) . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.3(11) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.2(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(9) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 119.1(10) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O1 C7 N1 125.9(8) . . ?
O1 C7 C8 119.6(9) . . ?
N1 C7 C8 114.5(8) . . ?
N2 C8 C9 125.0(8) . . ?
N2 C8 C7 117.5(9) . . ?
C9 C8 C7 117.4(8) . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O2 C10 C9 127.3(9) . . ?
O2 C10 C11 116.3(7) . . ?
C9 C10 C11 116.4(9) . . ?
C10 C11 C19 119.3(7) . . ?
C10 C11 C12 120.8(9) . . ?
C19 C11 C12 120.0(9) . . ?
C13 C12 C11 120.1(10) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.9(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 122.7(8) . . ?
C13 C14 C18 120.6(9) . . ?
C15 C14 C18 116.8(10) . . ?
O3 C15 C16 123.8(9) . . ?
O3 C15 C14 114.4(9) . . ?
C16 C15 C14 121.8(8) . . ?
C15 C16 C17 115.1(9) . . ?
C15 C16 H16 122.5 . . ?
C17 C16 H16 122.5 . . ?
N3 C17 C16 126.2(10) . . ?
N3 C17 C28 117.5(7) . . ?
C16 C17 C28 116.3(8) . . ?
N3 C18 C14 122.2(8) . . ?
N3 C18 C19 119.7(7) . . ?
C14 C18 C19 118.0(9) . . ?
N2 C19 C11 122.6(8) . . ?
N2 C19 C18 118.1(8) . . ?
C11 C19 C18 119.3(7) . . ?
O2 C20 C21 106.8(8) . . ?
O2 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 C23 111.6(11) . . ?
C20 C21 C22 106.3(8) . . ?
C23 C21 C22 111.4(7) . . ?
C20 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C25 100.8(10) . . ?
O3 C24 H24A 111.6 . . ?
C25 C24 H24A 111.6 . . ?
O3 C24 H24B 111.6 . . ?
C25 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C27 C25 C26 104.0(13) . . ?
C27 C25 C24 102.3(12) . . ?
C26 C25 C24 100.1(11) . . ?
C27 C25 H25 116.0 . . ?
C26 C25 H25 116.0 . . ?
C24 C25 H25 116.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 N4 126.1(10) . . ?
O4 C28 C17 123.1(8) . . ?
N4 C28 C17 110.8(8) . . ?
C30 C29 C34 120.6(9) . . ?
C30 C29 N4 122.3(8) . . ?
C34 C29 N4 117.0(8) . . ?
C29 C30 C31 118.6(9) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.9(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.9(9) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 N5 122.8(7) . . ?
C33 C34 C29 118.7(9) . . ?
N5 C34 C29 118.5(8) . . ?
O5 C35 N5 122.2(8) . . ?
O5 C35 C36 122.1(6) . . ?
N5 C35 C36 115.6(7) . . ?
N6 C36 C37 126.6(8) . . ?
N6 C36 C35 116.1(6) . . ?
C37 C36 C35 117.1(7) . . ?
C38 C37 C36 116.6(7) . . ?
C38 C37 H37 121.7 . . ?
C36 C37 H37 121.7 . . ?
O6 C38 C37 124.2(7) . . ?
O6 C38 C39 115.2(7) . . ?
C37 C38 C39 120.7(6) . . ?
C47 C39 C38 116.9(8) . . ?
C47 C39 C40 120.8(7) . . ?
C38 C39 C40 122.3(6) . . ?
C41 C40 C39 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.9(8) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C46 C42 C43 118.7(7) . . ?
C46 C42 C41 119.9(7) . . ?
C43 C42 C41 121.4(8) . . ?
O7 C43 C44 124.9(8) . . ?
O7 C43 C42 116.1(6) . . ?
C44 C43 C42 119.0(9) . . ?
C43 C44 C45 118.2(8) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
N7 C45 C44 124.9(6) . . ?
N7 C45 C56 117.5(8) . . ?
C44 C45 C56 117.5(7) . . ?
N7 C46 C42 122.8(7) . . ?
N7 C46 C47 117.7(7) . . ?
C42 C46 C47 119.5(6) . . ?
N6 C47 C39 122.9(7) . . ?
N6 C47 C46 119.1(6) . . ?
C39 C47 C46 118.0(8) . . ?
O6 C48 C49 108.7(8) . . ?
O6 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
O6 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
C51 C49 C48 111.7(9) . . ?
C51 C49 C50 114.9(12) . . ?
C48 C49 C50 107.1(9) . . ?
C51 C49 H49 107.6 . . ?
C48 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 C53 106.5(7) . . ?
O7 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O7 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C55 C53 C52 115.5(8) . . ?
C55 C53 C54 111.6(11) . . ?
C52 C53 C54 110.1(8) . . ?
C55 C53 H53 106.3 . . ?
C52 C53 H53 106.3 . . ?
C54 C53 H53 106.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 N8 126.5(8) . . ?
O8 C56 C45 119.6(9) . . ?
N8 C56 C45 113.9(8) . . ?
C62 C57 N8 121.9(8) . . ?
C62 C57 C58 120.5(8) . . ?
N8 C57 C58 117.6(9) . . ?
C59 C58 C57 116.3(10) . . ?
C59 C58 H58 121.8 . . ?
C57 C58 H58 121.8 . . ?
C60 C59 C58 123.2(8) . . ?
C60 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
C59 C60 C61 119.4(8) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C62 120.5(10) . . ?
C60 C61 C63 116.6(8) . 2_556 ?
C62 C61 C63 122.9(7) . 2_556 ?
C57 C62 C61 120.1(8) . . ?
C57 C62 C63 122.2(8) . . ?
C61 C62 C63 117.7(9) . . ?
O9 C63 C62 122.1(9) . . ?
O9 C63 C61 118.4(8) . 2_556 ?
C62 C63 C61 119.4(7) . 2_556 ?
Cl1' C64 Cl2 115.6(10) . . ?
Cl1' C64 Cl3 55.3(8) . . ?
Cl2 C64 Cl3 118.2(8) . . ?
Cl1' C64 Cl2' 125.8(13) . . ?
Cl2 C64 Cl2' 39.2(9) . . ?
Cl3 C64 Cl2' 157.4(12) . . ?
Cl1' C64 Cl3' 93.0(12) . . ?
Cl2 C64 Cl3' 76.8(11) . . ?
Cl3 C64 Cl3' 47.6(10) . . ?
Cl2' C64 Cl3' 112.9(14) . . ?
Cl1' C64 Cl1 58.6(8) . . ?
Cl2 C64 Cl1 110.9(6) . . ?
Cl3 C64 Cl1 109.0(6) . . ?
Cl2' C64 Cl1 84.9(9) . . ?
Cl3' C64 Cl1 151.4(12) . . ?
Cl6' C65 Cl4' 111.2(8) . . ?
Cl6' C65 Cl5' 112.3(9) . . ?
Cl4' C65 Cl5' 108.7(8) . . ?
Cl6' C65 Cl4 145.3(15) . . ?
Cl4' C65 Cl4 56.7(10) . . ?
Cl5' C65 Cl4 55.1(10) . . ?
Cl6' C65 Cl5 67.4(10) . . ?
Cl4' C65 Cl5 156.7(14) . . ?
Cl5' C65 Cl5 55.1(11) . . ?
Cl4 C65 Cl5 110.2(8) . . ?
Cl6' C65 Cl6 60.8(9) . . ?
Cl4' C65 Cl6 54.8(10) . . ?
Cl5' C65 Cl6 147.4(16) . . ?
Cl4 C65 Cl6 110.5(7) . . ?
Cl5 C65 Cl6 128.2(9) . . ?
Cl9 Cl9 C66 153.1(13) 2_676 . ?
Cl7 C66 Cl8 110.8(6) . . ?
Cl7 C66 Cl9 111.7(7) . . ?
Cl8 C66 Cl9 110.6(6) . . ?
C70 O10 C67 116(3) 2_675 . ?
O10 C70 O13 149(5) 2_675 . ?
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 C7 1.252(10) . ?
O2 C10 1.324(12) . ?
O2 C20 1.460(11) . ?
O3 C15 1.361(9) . ?
O3 C24 1.488(13) . ?
O4 C28 1.207(11) . ?
O5 C35 1.245(9) . ?
O6 C38 1.366(8) . ?
O6 C48 1.432(10) . ?
O7 C43 1.349(11) . ?
O7 C52 1.456(10) . ?
O8 C56 1.222(11) . ?
O9 C63 1.234(10) . ?
N1 C7 1.334(12) . ?
N1 C1 1.419(11) . ?
N1 H1 0.8600 . ?
N2 C8 1.327(11) . ?
N2 C19 1.368(9) . ?
N3 C17 1.316(11) . ?
N3 C18 1.373(12) . ?
N4 C28 1.367(10) . ?
N4 C29 1.449(11) . ?
N4 H1A 0.8600 . ?
N5 C35 1.349(9) . ?
N5 C34 1.411(12) . ?
N5 H5A 0.8600 . ?
N6 C36 1.319(10) . ?
N6 C47 1.362(11) . ?
N7 C45 1.335(10) . ?
N7 C46 1.388(8) . ?
N8 C56 1.367(13) . ?
N8 C57 1.415(11) . ?
N8 H8 0.8600 . ?
C1 C2 1.379(14) . ?
C1 C6 1.391(11) . ?
C2 C3 1.360(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.516(11) . ?
C8 C9 1.390(14) . ?
C9 C10 1.410(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.418(13) . ?
C11 C19 1.423(14) . ?
C11 C12 1.441(11) . ?
C12 C13 1.338(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(14) . ?
C14 C18 1.424(10) . ?
C15 C16 1.388(15) . ?
C16 C17 1.425(11) . ?
C16 H16 0.9300 . ?
C17 C28 1.509(14) . ?
C18 C19 1.445(12) . ?
C20 C21 1.512(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.526(14) . ?
C21 C22 1.556(14) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.638(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C27 1.501(9) . ?
C25 C26 1.624(18) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.378(13) . ?
C29 C34 1.415(11) . ?
C30 C31 1.406(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.349(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(12) . ?
C33 H33 0.9300 . ?
C35 C36 1.509(13) . ?
C36 C37 1.391(9) . ?
C37 C38 1.367(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.416(11) . ?
C39 C47 1.412(9) . ?
C39 C40 1.421(13) . ?
C40 C41 1.349(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.432(10) . ?
C41 H41 0.9300 . ?
C42 C46 1.404(13) . ?
C42 C43 1.408(11) . ?
C43 C44 1.394(10) . ?
C44 C45 1.408(13) . ?
C44 H44 0.9300 . ?
C45 C56 1.503(10) . ?
C46 C47 1.458(11) . ?
C48 C49 1.519(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.472(15) . ?
C49 C50 1.546(16) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.519(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C55 1.454(16) . ?
C53 C54 1.527(13) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 C62 1.378(14) . ?
C57 C58 1.437(12) . ?
C58 C59 1.423(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.360(15) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.418(12) . ?
C61 C63 1.498(14) 2_556 ?
C62 C63 1.488(12) . ?
C63 C61 1.498(14) 2_556 ?
Cl1 C64 1.762(9) . ?
Cl2 C64 1.701(9) . ?
Cl3 C64 1.723(9) . ?
Cl1' C64 1.687(10) . ?
Cl2' C64 1.743(10) . ?
Cl3' C64 1.761(10) . ?
Cl4 C65 1.739(9) . ?
Cl5 C65 1.766(9) . ?
Cl6 C65 1.781(9) . ?
Cl4' C65 1.720(10) . ?
Cl5' C65 1.724(10) . ?
Cl6' C65 1.680(10) . ?
Cl7 C66 1.737(9) . ?
Cl8 C66 1.737(9) . ?
Cl9 Cl9 0.846(8) 2_676 ?
Cl9 C66 1.746(9) . ?
O10 C70 1.12(4) 2_675 ?
O10 C67 1.448(10) . ?
O11 C68 1.464(10) . ?
O12 C69 1.459(10) . ?
O13 C70 1.451(11) . ?
C70 O10 1.12(4) 2_675 ?
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
C7 N1 C1 C2 -177.2(8) . . . . ?
C7 N1 C1 C6 4.0(14) . . . . ?
C6 C1 C2 C3 -3.0(15) . . . . ?
N1 C1 C2 C3 178.2(9) . . . . ?
C1 C2 C3 C4 4.2(16) . . . . ?
C2 C3 C4 C5 -3.0(19) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 0.4(18) . . . . ?
C2 C1 C6 C5 0.7(15) . . . . ?
N1 C1 C6 C5 179.4(9) . . . . ?
C1 N1 C7 O1 5.7(14) . . . . ?
C1 N1 C7 C8 -174.5(7) . . . . ?
C19 N2 C8 C9 -0.6(13) . . . . ?
C19 N2 C8 C7 177.7(7) . . . . ?
O1 C7 C8 N2 176.6(8) . . . . ?
N1 C7 C8 N2 -3.2(11) . . . . ?
O1 C7 C8 C9 -5.0(12) . . . . ?
N1 C7 C8 C9 175.2(8) . . . . ?
N2 C8 C9 C10 1.2(14) . . . . ?
C7 C8 C9 C10 -177.0(7) . . . . ?
C20 O2 C10 C9 -7.7(14) . . . . ?
C20 O2 C10 C11 169.0(8) . . . . ?
C8 C9 C10 O2 178.3(9) . . . . ?
C8 C9 C10 C11 1.5(13) . . . . ?
O2 C10 C11 C19 178.1(8) . . . . ?
C9 C10 C11 C19 -4.8(12) . . . . ?
O2 C10 C11 C12 -0.4(13) . . . . ?
C9 C10 C11 C12 176.8(8) . . . . ?
C10 C11 C12 C13 -177.6(9) . . . . ?
C19 C11 C12 C13 3.9(13) . . . . ?
C11 C12 C13 C14 -5.1(15) . . . . ?
C12 C13 C14 C15 -177.8(9) . . . . ?
C12 C13 C14 C18 1.4(15) . . . . ?
C24 O3 C15 C16 4.9(14) . . . . ?
C24 O3 C15 C14 -175.7(8) . . . . ?
C13 C14 C15 O3 -3.2(14) . . . . ?
C18 C14 C15 O3 177.6(8) . . . . ?
C13 C14 C15 C16 176.2(9) . . . . ?
C18 C14 C15 C16 -3.0(14) . . . . ?
O3 C15 C16 C17 177.4(8) . . . . ?
C14 C15 C16 C17 -2.0(14) . . . . ?
C18 N3 C17 C16 -2.1(14) . . . . ?
C18 N3 C17 C28 175.8(8) . . . . ?
C15 C16 C17 N3 4.9(15) . . . . ?
C15 C16 C17 C28 -173.0(8) . . . . ?
C17 N3 C18 C14 -3.7(13) . . . . ?
C17 N3 C18 C19 179.6(8) . . . . ?
C13 C14 C18 N3 -173.1(9) . . . . ?
C15 C14 C18 N3 6.1(13) . . . . ?
C13 C14 C18 C19 3.6(13) . . . . ?
C15 C14 C18 C19 -177.2(8) . . . . ?
C8 N2 C19 C11 -2.9(12) . . . . ?
C8 N2 C19 C18 -179.8(7) . . . . ?
C10 C11 C19 N2 5.7(13) . . . . ?
C12 C11 C19 N2 -175.8(7) . . . . ?
C10 C11 C19 C18 -177.4(8) . . . . ?
C12 C11 C19 C18 1.1(13) . . . . ?
N3 C18 C19 N2 -10.8(12) . . . . ?
C14 C18 C19 N2 172.3(8) . . . . ?
N3 C18 C19 C11 172.2(8) . . . . ?
C14 C18 C19 C11 -4.7(12) . . . . ?
C10 O2 C20 C21 -169.3(8) . . . . ?
O2 C20 C21 C23 53.8(11) . . . . ?
O2 C20 C21 C22 175.4(8) . . . . ?
C15 O3 C24 C25 -170.5(8) . . . . ?
O3 C24 C25 C27 173.1(11) . . . . ?
O3 C24 C25 C26 -79.9(11) . . . . ?
C29 N4 C28 O4 -1.2(16) . . . . ?
C29 N4 C28 C17 178.6(8) . . . . ?
N3 C17 C28 O4 174.6(9) . . . . ?
C16 C17 C28 O4 -7.3(14) . . . . ?
N3 C17 C28 N4 -5.2(12) . . . . ?
C16 C17 C28 N4 172.9(9) . . . . ?
C28 N4 C29 C30 -20.8(14) . . . . ?
C28 N4 C29 C34 163.0(9) . . . . ?
C34 C29 C30 C31 -0.9(14) . . . . ?
N4 C29 C30 C31 -177.1(8) . . . . ?
C29 C30 C31 C32 2.0(15) . . . . ?
C30 C31 C32 C33 -1.3(15) . . . . ?
C31 C32 C33 C34 -0.5(15) . . . . ?
C32 C33 C34 N5 -176.7(8) . . . . ?
C32 C33 C34 C29 1.5(14) . . . . ?
C35 N5 C34 C33 -29.4(13) . . . . ?
C35 N5 C34 C29 152.4(8) . . . . ?
C30 C29 C34 C33 -0.8(13) . . . . ?
N4 C29 C34 C33 175.5(8) . . . . ?
C30 C29 C34 N5 177.5(8) . . . . ?
N4 C29 C34 N5 -6.2(12) . . . . ?
C34 N5 C35 O5 1.0(13) . . . . ?
C34 N5 C35 C36 -175.9(7) . . . . ?
C47 N6 C36 C37 -1.0(11) . . . . ?
C47 N6 C36 C35 175.2(7) . . . . ?
O5 C35 C36 N6 -177.8(7) . . . . ?
N5 C35 C36 N6 -0.9(10) . . . . ?
O5 C35 C36 C37 -1.2(12) . . . . ?
N5 C35 C36 C37 175.7(6) . . . . ?
N6 C36 C37 C38 2.7(12) . . . . ?
C35 C36 C37 C38 -173.5(7) . . . . ?
C48 O6 C38 C37 -2.2(11) . . . . ?
C48 O6 C38 C39 177.9(7) . . . . ?
C36 C37 C38 O6 178.6(7) . . . . ?
C36 C37 C38 C39 -1.5(11) . . . . ?
O6 C38 C39 C47 179.0(6) . . . . ?
C37 C38 C39 C47 -0.9(11) . . . . ?
O6 C38 C39 C40 -0.9(10) . . . . ?
C37 C38 C39 C40 179.2(7) . . . . ?
C47 C39 C40 C41 3.1(12) . . . . ?
C38 C39 C40 C41 -177.0(7) . . . . ?
C39 C40 C41 C42 -2.8(12) . . . . ?
C40 C41 C42 C46 -0.6(12) . . . . ?
C40 C41 C42 C43 179.2(8) . . . . ?
C52 O7 C43 C44 9.0(12) . . . . ?
C52 O7 C43 C42 -173.5(8) . . . . ?
C46 C42 C43 O7 177.9(7) . . . . ?
C41 C42 C43 O7 -1.9(12) . . . . ?
C46 C42 C43 C44 -4.5(12) . . . . ?
C41 C42 C43 C44 175.7(8) . . . . ?
O7 C43 C44 C45 -179.6(8) . . . . ?
C42 C43 C44 C45 3.0(12) . . . . ?
C46 N7 C45 C44 -1.6(11) . . . . ?
C46 N7 C45 C56 177.9(7) . . . . ?
C43 C44 C45 N7 0.1(13) . . . . ?
C43 C44 C45 C56 -179.4(7) . . . . ?
C45 N7 C46 C42 0.0(10) . . . . ?
C45 N7 C46 C47 179.1(6) . . . . ?
C43 C42 C46 N7 3.0(11) . . . . ?
C41 C42 C46 N7 -177.2(7) . . . . ?
C43 C42 C46 C47 -176.1(7) . . . . ?
C41 C42 C46 C47 3.8(11) . . . . ?
C36 N6 C47 C39 -1.8(11) . . . . ?
C36 N6 C47 C46 -179.3(6) . . . . ?
C38 C39 C47 N6 2.7(11) . . . . ?
C40 C39 C47 N6 -177.4(7) . . . . ?
C38 C39 C47 C46 -179.8(6) . . . . ?
C40 C39 C47 C46 0.1(11) . . . . ?
N7 C46 C47 N6 -5.0(10) . . . . ?
C42 C46 C47 N6 174.2(7) . . . . ?
N7 C46 C47 C39 177.4(7) . . . . ?
C42 C46 C47 C39 -3.5(11) . . . . ?
C38 O6 C48 C49 -165.9(8) . . . . ?
O6 C48 C49 C51 60.3(13) . . . . ?
O6 C48 C49 C50 -173.2(12) . . . . ?
C43 O7 C52 C53 173.1(8) . . . . ?
O7 C52 C53 C55 57.1(13) . . . . ?
O7 C52 C53 C54 -175.3(10) . . . . ?
C57 N8 C56 O8 -5.8(16) . . . . ?
C57 N8 C56 C45 174.4(8) . . . . ?
N7 C45 C56 O8 175.9(8) . . . . ?
C44 C45 C56 O8 -4.6(13) . . . . ?
N7 C45 C56 N8 -4.2(11) . . . . ?
C44 C45 C56 N8 175.3(7) . . . . ?
C56 N8 C57 C62 174.8(9) . . . . ?
C56 N8 C57 C58 -8.1(14) . . . . ?
C62 C57 C58 C59 3.0(13) . . . . ?
N8 C57 C58 C59 -174.2(8) . . . . ?
C57 C58 C59 C60 -3.8(14) . . . . ?
C58 C59 C60 C61 2.1(15) . . . . ?
C59 C60 C61 C62 0.3(14) . . . . ?
C59 C60 C61 C63 -179.0(9) . . . 2_556 ?
N8 C57 C62 C61 176.3(8) . . . . ?
C58 C57 C62 C61 -0.8(14) . . . . ?
N8 C57 C62 C63 -4.7(14) . . . . ?
C58 C57 C62 C63 178.2(8) . . . . ?
C60 C61 C62 C57 -1.0(14) . . . . ?
C63 C61 C62 C57 178.3(9) 2_556 . . . ?
C60 C61 C62 C63 179.9(9) . . . . ?
C63 C61 C62 C63 -0.8(14) 2_556 . . . ?
C57 C62 C63 O9 5.5(15) . . . . ?
C61 C62 C63 O9 -175.4(9) . . . . ?
C57 C62 C63 C61 -178.4(9) . . . 2_556 ?
C61 C62 C63 C61 0.7(14) . . . 2_556 ?
Cl9 Cl9 C66 Cl7 40(3) 2_676 . . . ?
Cl9 Cl9 C66 Cl8 163(2) 2_676 . . . ?
