#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051838.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_7051838
loop_
_publ_author_name
'Plitt, Patrick'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Oxidation-induced control of self-assembly using a bis-dipyrromethyl
 substituted phenanthroline building block
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_paper_doi               10.1039/b716796b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C51 H57 Cl3 N6 O8'
_chemical_formula_weight         988.38
_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                97.040(1)
_cell_angle_beta                 109.612(1)
_cell_angle_gamma                102.223(1)
_cell_formula_units_Z            4
_cell_length_a                   17.4821(2)
_cell_length_b                   17.7345(2)
_cell_length_c                   17.8705(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4986.68(13)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36894
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0013(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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         22761
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0910P)²+3.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                11707
_reflns_number_total             22761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716796b.txt
_cod_data_source_block           pp74
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4986.68(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051838
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 0.90356(14) 1.00384(13) 0.37285(14) 0.0487(6) Uani 1 1 d . . .
O2' O 0.98092(13) 1.12928(12) 0.42868(13) 0.0434(5) Uani 1 1 d . . .
O3' O 0.56912(13) 0.75035(12) -0.02955(13) 0.0394(5) Uani 1 1 d . . .
O4' O 0.67820(13) 0.70989(12) -0.04389(14) 0.0439(5) Uani 1 1 d . . .
O5' O 0.27448(18) 0.56976(17) -0.23424(16) 0.0702(8) Uani 1 1 d . . .
O6' O 0.40781(17) 0.64596(16) -0.18006(15) 0.0641(7) Uani 1 1 d . . .
O7' O 0.76704(13) 0.88385(12) 0.20241(13) 0.0403(5) Uani 1 1 d . . .
O8' O 0.82964(13) 0.78646(13) 0.19340(14) 0.0455(6) Uani 1 1 d . . .
N1' N 0.59489(15) 0.99014(14) 0.10785(14) 0.0344(6) Uani 1 1 d . . .
N2' N 0.49207(15) 0.85643(15) 0.12607(14) 0.0338(6) Uani 1 1 d . . .
N3' N 0.82118(16) 1.05145(17) 0.22895(16) 0.0354(6) Uani 1 1 d . . .
N4' N 0.67336(17) 0.90418(15) 0.03412(15) 0.0344(6) Uani 1 1 d . . .
N5' N 0.40859(18) 0.66584(16) -0.02783(16) 0.0389(6) Uani 1 1 d . . .
N6' N 0.61210(16) 0.77360(17) 0.15284(15) 0.0340(6) Uani 1 1 d . . .
C1' C 0.63947(19) 1.05225(18) 0.09228(18) 0.0362(7) Uani 1 1 d . . .
C2' C 0.6132(2) 1.12169(19) 0.0839(2) 0.0425(8) Uani 1 1 d . . .
H2'A H 0.6439 1.1633 0.0679 0.051 Uiso 1 1 calc R . .
C3' C 0.5439(2) 1.12832(19) 0.0989(2) 0.0434(8) Uani 1 1 d . . .
H3'A H 0.5268 1.1756 0.0955 0.052 Uiso 1 1 calc R . .
C4' C 0.4970(2) 1.06519(19) 0.11961(18) 0.0385(8) Uani 1 1 d . . .
C5' C 0.4251(2) 1.0701(2) 0.13887(19) 0.0438(8) Uani 1 1 d . . .
H5'A H 0.4095 1.1183 0.1408 0.053 Uiso 1 1 calc R . .
C6' C 0.3792(2) 1.0077(2) 0.15421(19) 0.0450(8) Uani 1 1 d . . .
H6'A H 0.3320 1.0123 0.1677 0.054 Uiso 1 1 calc R . .
C7' C 0.4005(2) 0.9344(2) 0.15055(19) 0.0396(8) Uani 1 1 d . . .
C8' C 0.3517(2) 0.8674(2) 0.1638(2) 0.0442(8) Uani 1 1 d . . .
H8'A H 0.3044 0.8705 0.1777 0.053 Uiso 1 1 calc R . .
C9' C 0.3726(2) 0.7982(2) 0.1565(2) 0.0443(8) Uani 1 1 d . . .
H9'A H 0.3395 0.7524 0.1648 0.053 Uiso 1 1 calc R . .
C10' C 0.44283(19) 0.79426(18) 0.13687(18) 0.0355(7) Uani 1 1 d . . .
C11' C 0.47163(19) 0.92655(18) 0.13299(17) 0.0335(7) Uani 1 1 d . . .
C12' C 0.52306(19) 0.99498(18) 0.11981(17) 0.0346(7) Uani 1 1 d . . .
C13' C 0.72484(19) 1.05137(18) 0.08770(19) 0.0366(7) Uani 1 1 d . . .
H13B H 0.7336 1.0861 0.0496 0.044 Uiso 1 1 calc R . .
C14' C 0.79190(19) 1.09195(18) 0.17105(19) 0.0349(7) Uani 1 1 d . . .
C15' C 0.8296(2) 1.17171(18) 0.2035(2) 0.0418(8) Uani 1 1 d . . .
C16' C 0.8840(2) 1.17928(18) 0.2844(2) 0.0416(8) Uani 1 1 d . . .
C17' C 0.87842(18) 1.10316(18) 0.29857(19) 0.0358(7) Uani 1 1 d . . .
C18' C 0.92005(19) 1.07259(19) 0.36832(19) 0.0371(7) Uani 1 1 d . . .
C19' C 1.0258(2) 1.1039(2) 0.5008(2) 0.0445(8) Uani 1 1 d . . .
H19C H 1.0509 1.0619 0.4865 0.053 Uiso 1 1 calc R . .
H19D H 0.9867 1.0828 0.5272 0.053 Uiso 1 1 calc R . .
C20' C 1.0937(2) 1.1746(2) 0.5571(2) 0.0555(10) Uani 1 1 d . . .
H20A H 1.1326 1.1942 0.5308 0.083 Uiso 1 1 calc R . .
H20B H 1.1246 1.1596 0.6073 0.083 Uiso 1 1 calc R . .
H20C H 1.0681 1.2161 0.5700 0.083 Uiso 1 1 calc R . .
C21' C 0.8161(2) 1.2392(2) 0.1620(3) 0.0593(10) Uani 1 1 d . . .
H21A H 0.7947 1.2201 0.1030 0.089 Uiso 1 1 calc R . .
H21B H 0.8698 1.2799 0.1793 0.089 Uiso 1 1 calc R . .
H21C H 0.7751 1.2615 0.1767 0.089 Uiso 1 1 calc R . .
C22' C 0.9366(2) 1.2562(2) 0.3419(2) 0.0605(10) Uani 1 1 d . . .
H22A H 0.9549 1.2480 0.3978 0.091 Uiso 1 1 calc R . .
H22B H 0.9031 1.2945 0.3368 0.091 Uiso 1 1 calc R . .
H22C H 0.9862 1.2764 0.3288 0.091 Uiso 1 1 calc R . .
C23' C 0.73441(19) 0.97254(18) 0.05539(18) 0.0345(7) Uani 1 1 d . . .
C24' C 0.80212(19) 0.95747(18) 0.03858(19) 0.0375(7) Uani 1 1 d . . .
C25' C 0.78158(19) 0.87535(18) 0.00752(18) 0.0362(7) Uani 1 1 d . . .
C26' C 0.70041(19) 0.84329(18) 0.00524(18) 0.0346(7) Uani 1 1 d . . .
C27' C 0.6423(2) 0.76543(18) -0.02292(18) 0.0360(7) Uani 1 1 d . . .
C28' C 0.6253(2) 0.62965(18) -0.0710(2) 0.0484(9) Uani 1 1 d . . .
H28C H 0.5755 0.6248 -0.1206 0.058 Uiso 1 1 calc R . .
H28D H 0.6054 0.6132 -0.0282 0.058 Uiso 1 1 calc R . .
C29' C 0.6785(3) 0.5799(2) -0.0885(3) 0.0736(13) Uani 1 1 d . . .
H29A H 0.6960 0.5957 -0.1322 0.110 Uiso 1 1 calc R . .
H29B H 0.6460 0.5243 -0.1054 0.110 Uiso 1 1 calc R . .
H29C H 0.7285 0.5869 -0.0395 0.110 Uiso 1 1 calc R . .
C30' C 0.8816(2) 1.0171(2) 0.0494(2) 0.0504(9) Uani 1 1 d . . .
H30A H 0.8817 1.0688 0.0759 0.076 Uiso 1 1 calc R . .
H30B H 0.8850 1.0201 -0.0039 0.076 Uiso 1 1 calc R . .
H30C H 0.9303 1.0014 0.0831 0.076 Uiso 1 1 calc R . .
C31' C 0.8371(2) 0.8320(2) -0.0170(2) 0.0481(9) Uani 1 1 d . . .
H31A H 0.8581 0.8011 0.0234 0.072 Uiso 1 1 calc R . .
H31B H 0.8849 0.8700 -0.0203 0.072 Uiso 1 1 calc R . .
H31C H 0.8047 0.7965 -0.0702 0.072 Uiso 1 1 calc R . .
C32' C 0.45858(19) 0.71248(18) 0.12317(19) 0.0367(7) Uani 1 1 d . . .
H32B H 0.4444 0.6859 0.1649 0.044 Uiso 1 1 calc R . .
C33' C 0.39385(19) 0.66457(18) 0.04156(19) 0.0368(7) Uani 1 1 d . . .
C34' C 0.31216(19) 0.61883(18) 0.0224(2) 0.0386(7) Uani 1 1 d . . .
C35' C 0.2765(2) 0.59174(19) -0.0629(2) 0.0422(8) Uani 1 1 d . . .
C36' C 0.3379(2) 0.62113(18) -0.0928(2) 0.0405(8) Uani 1 1 d . . .
C37' C 0.3346(2) 0.6091(2) -0.1751(2) 0.0499(9) Uani 1 1 d . . .
C38' C 0.4102(3) 0.6431(3) -0.2602(3) 0.0785(13) Uani 1 1 d . . .
H38C H 0.3716 0.5931 -0.2970 0.094 Uiso 1 1 calc R . .
H38D H 0.4680 0.6451 -0.2579 0.094 Uiso 1 1 calc R . .
C39' C 0.3851(5) 0.7093(3) -0.2908(3) 0.117(2) Uani 1 1 d . . .
H39A H 0.3283 0.7077 -0.2917 0.176 Uiso 1 1 calc R . .
H39B H 0.3848 0.7066 -0.3460 0.176 Uiso 1 1 calc R . .
H39C H 0.4249 0.7586 -0.2554 0.176 Uiso 1 1 calc R . .
C40' C 0.2685(2) 0.5999(2) 0.0796(2) 0.0503(9) Uani 1 1 d . . .
H40A H 0.3106 0.6039 0.1335 0.075 Uiso 1 1 calc R . .
H40B H 0.2311 0.5461 0.0595 0.075 Uiso 1 1 calc R . .
H40C H 0.2353 0.6373 0.0833 0.075 Uiso 1 1 calc R . .
C41' C 0.1874(2) 0.5425(2) -0.1112(2) 0.0560(10) Uani 1 1 d . . .
H41A H 0.1701 0.5047 -0.0804 0.084 Uiso 1 1 calc R . .
H41B H 0.1846 0.5138 -0.1630 0.084 Uiso 1 1 calc R . .
H41C H 0.1496 0.5769 -0.1217 0.084 Uiso 1 1 calc R . .
C42' C 0.54709(19) 0.70932(18) 0.13474(18) 0.0348(7) Uani 1 1 d . . .
C43' C 0.5784(2) 0.64360(18) 0.1332(2) 0.0387(7) Uani 1 1 d . . .
C44' C 0.66540(19) 0.67055(18) 0.15033(19) 0.0376(7) Uani 1 1 d . . .
C45' C 0.68510(19) 0.75202(17) 0.16253(18) 0.0343(7) Uani 1 1 d . . .
C46' C 0.76287(19) 0.81397(19) 0.18729(18) 0.0352(7) Uani 1 1 d . . .
C47' C 0.9111(2) 0.8457(2) 0.2231(2) 0.0521(9) Uani 1 1 d . . .
H47C H 0.9178 0.8831 0.2722 0.062 Uiso 1 1 calc R . .
H47D H 0.9158 0.8758 0.1809 0.062 Uiso 1 1 calc R . .
C48' C 0.9760(2) 0.8016(3) 0.2423(3) 0.0709(12) Uani 1 1 d . . .
H48A H 0.9668 0.7679 0.2798 0.106 Uiso 1 1 calc R . .
H48B H 1.0322 0.8389 0.2678 0.106 Uiso 1 1 calc R . .
H48C H 0.9720 0.7687 0.1922 0.106 Uiso 1 1 calc R . .
C49' C 0.5278(2) 0.5594(2) 0.1173(2) 0.0543(9) Uani 1 1 d . . .
H49A H 0.5029 0.5532 0.1585 0.081 Uiso 1 1 calc R . .
H49B H 0.5648 0.5245 0.1197 0.081 Uiso 1 1 calc R . .
H49C H 0.4829 0.5457 0.0633 0.081 Uiso 1 1 calc R . .
C50' C 0.7247(2) 0.6190(2) 0.1546(2) 0.0487(9) Uani 1 1 d . . .
H50A H 0.7578 0.6337 0.1214 0.073 Uiso 1 1 calc R . .
H50B H 0.6920 0.5636 0.1340 0.073 Uiso 1 1 calc R . .
H50C H 0.7627 0.6262 0.2111 0.073 Uiso 1 1 calc R . .
Cl1A Cl 0.95568(8) 0.60476(7) 0.78415(9) 0.0861(4) Uani 1 1 d . . .
Cl2A Cl 0.96134(8) 0.76757(7) 0.82829(9) 0.0926(4) Uani 1 1 d . . .
Cl3A Cl 0.88933(8) 0.65175(9) 0.90244(8) 0.0987(4) Uani 1 1 d . . .
C1A C 0.9046(2) 0.6691(2) 0.8133(3) 0.0646(11) Uani 1 1 d . . .
H1AA H 0.8481 0.6597 0.7692 0.078 Uiso 1 1 calc R . .
H3'N H 0.808(2) 1.005(2) 0.2206(19) 0.035(10) Uiso 1 1 d . . .
H4'N H 0.628(2) 0.8981(18) 0.0450(19) 0.040(9) Uiso 1 1 d . . .
H5'N H 0.456(2) 0.6874(19) -0.0302(19) 0.038(9) Uiso 1 1 d . . .
H6'N H 0.605(2) 0.816(2) 0.1505(19) 0.034(9) Uiso 1 1 d . . .
O1 O 0.74322(18) 0.68827(18) 0.68990(16) 0.0698(8) Uani 1 1 d . . .
O2 O 0.63662(16) 0.74486(18) 0.65258(15) 0.0649(7) Uani 1 1 d . . .
O3 O 0.26630(13) 0.76939(14) 0.27493(13) 0.0422(5) Uani 1 1 d . . .
O4 O 0.18892(14) 0.64816(14) 0.26862(15) 0.0510(6) Uani 1 1 d . . .
O5 O 0.03940(16) 0.91920(15) 0.11052(15) 0.0602(7) Uani 1 1 d . . .
O6 O 0.12877(14) 0.84261(14) 0.13285(13) 0.0468(6) Uani 1 1 d . . .
O7 O 0.46501(16) 0.73539(16) 0.50077(15) 0.0569(7) Uani 1 1 d . . .
O8 O 0.35587(17) 0.64440(17) 0.50446(15) 0.0620(7) Uani 1 1 d . . .
N1 N 0.54055(15) 0.84440(15) 0.35942(15) 0.0357(6) Uani 1 1 d . . .
N2 N 0.44625(16) 0.94194(16) 0.39197(15) 0.0410(6) Uani 1 1 d . . .
N3 N 0.61432(18) 0.71068(17) 0.49374(17) 0.0412(7) Uani 1 1 d . . .
N4 N 0.41106(16) 0.71557(16) 0.31565(16) 0.0356(6) Uani 1 1 d . . .
H4N H 0.420(2) 0.762(2) 0.324(2) 0.043 Uiso 1 1 d . . .
N5 N 0.21461(17) 0.91992(19) 0.28795(17) 0.0414(7) Uani 1 1 d . . .
N6 N 0.36587(19) 0.83526(19) 0.45752(16) 0.0462(7) Uani 1 1 d . . .
C1 C 0.58872(19) 0.79892(19) 0.34850(18) 0.0371(7) Uani 1 1 d . . .
C2 C 0.6664(2) 0.8298(2) 0.3400(2) 0.0442(8) Uani 1 1 d . . .
H2A H 0.7015 0.7965 0.3363 0.053 Uiso 1 1 calc R . .
C3 C 0.6901(2) 0.9066(2) 0.3374(2) 0.0462(9) Uani 1 1 d . . .
H3A H 0.7419 0.9275 0.3312 0.055 Uiso 1 1 calc R . .
C4 C 0.6383(2) 0.9553(2) 0.34370(19) 0.0439(8) Uani 1 1 d . . .
C5 C 0.6570(2) 1.0356(2) 0.3356(2) 0.0525(9) Uani 1 1 d . . .
H5A H 0.7059 1.0572 0.3251 0.063 Uiso 1 1 calc R . .
C6 C 0.6062(2) 1.0810(2) 0.3428(2) 0.0554(10) Uani 1 1 d . . .
H6A H 0.6185 1.1336 0.3351 0.066 Uiso 1 1 calc R . .
C7 C 0.5337(2) 1.0510(2) 0.3619(2) 0.0504(9) Uani 1 1 d . . .
C8 C 0.4827(3) 1.0990(2) 0.3756(2) 0.0618(11) Uani 1 1 d . . .
H8A H 0.4943 1.1523 0.3696 0.074 Uiso 1 1 calc R . .
C9 C 0.4174(2) 1.0688(2) 0.3972(2) 0.0590(11) Uani 1 1 d . . .
H9A H 0.3829 1.1008 0.4067 0.071 Uiso 1 1 calc R . .
C10 C 0.4007(2) 0.9893(2) 0.4057(2) 0.0483(9) Uani 1 1 d . . .
C11 C 0.5127(2) 0.97238(19) 0.37054(19) 0.0413(8) Uani 1 1 d . . .
C12 C 0.56461(19) 0.92242(18) 0.35816(18) 0.0370(7) Uani 1 1 d . . .
C13 C 0.56128(19) 0.71007(18) 0.34498(19) 0.0363(7) Uani 1 1 d . . .
H13A H 0.5732 0.6841 0.2988 0.044 Uiso 1 1 calc R . .
C14 C 0.62014(19) 0.69267(19) 0.4200(2) 0.0394(7) Uani 1 1 d . . .
C15 C 0.6914(2) 0.6662(2) 0.4309(2) 0.0465(8) Uani 1 1 d . . .
C16 C 0.7301(2) 0.6687(2) 0.5144(2) 0.0513(9) Uani 1 1 d . . .
C17 C 0.6804(2) 0.6951(2) 0.5523(2) 0.0469(8) Uani 1 1 d . . .
C18 C 0.6909(2) 0.7076(2) 0.6370(2) 0.0546(9) Uani 1 1 d . . .
C19 C 0.6488(3) 0.7679(3) 0.7381(2) 0.0760(14) Uani 1 1 d . . .
H19A H 0.6640 0.7259 0.7670 0.091 Uiso 1 1 calc R . .
H19B H 0.5958 0.7755 0.7424 0.091 Uiso 1 1 calc R . .
C20 C 0.7167(3) 0.8420(3) 0.7753(3) 0.0806(14) Uani 1 1 d . . .
H20D H 0.7693 0.8337 0.7723 0.121 Uiso 1 1 calc R . .
H20E H 0.7242 0.8583 0.8323 0.121 Uiso 1 1 calc R . .
H20F H 0.7016 0.8833 0.7461 0.121 Uiso 1 1 calc R . .
C21 C 0.7209(2) 0.6376(2) 0.3651(2) 0.0574(10) Uani 1 1 d . . .
H21D H 0.6793 0.6366 0.3119 0.086 Uiso 1 1 calc R . .
H21E H 0.7273 0.5844 0.3681 0.086 Uiso 1 1 calc R . .
H21F H 0.7752 0.6734 0.3728 0.086 Uiso 1 1 calc R . .
C22 C 0.8120(3) 0.6490(3) 0.5553(3) 0.0795(14) Uani 1 1 d . . .
H22D H 0.8497 0.6925 0.6007 0.119 Uiso 1 1 calc R . .
H22E H 0.8389 0.6409 0.5160 0.119 Uiso 1 1 calc R . .
H22F H 0.8006 0.6006 0.5757 0.119 Uiso 1 1 calc R . .
C23 C 0.46857(19) 0.67376(18) 0.32621(18) 0.0360(7) Uani 1 1 d . . .
C24 C 0.4263(2) 0.59460(19) 0.3135(2) 0.0418(8) Uani 1 1 d . . .
C25 C 0.3403(2) 0.59005(19) 0.2962(2) 0.0419(8) Uani 1 1 d . . .
C26 C 0.33205(19) 0.66685(18) 0.29792(18) 0.0354(7) Uani 1 1 d . . .
C27 C 0.26151(19) 0.7013(2) 0.28010(18) 0.0377(7) Uani 1 1 d . . .
C28 C 0.1146(2) 0.6777(2) 0.2522(3) 0.0583(10) Uani 1 1 d . . .
H28A H 0.1147 0.7150 0.2153 0.070 Uiso 1 1 calc R . .
H28B H 0.1140 0.7056 0.3034 0.070 Uiso 1 1 calc R . .
C29 C 0.0403(3) 0.6092(3) 0.2141(5) 0.141(3) Uani 1 1 d . . .
H29D H 0.0462 0.5773 0.1686 0.212 Uiso 1 1 calc R . .
H29E H -0.0106 0.6274 0.1940 0.212 Uiso 1 1 calc R . .
H29F H 0.0358 0.5772 0.2542 0.212 Uiso 1 1 calc R . .
C30 C 0.4648(2) 0.5263(2) 0.3165(3) 0.0621(11) Uani 1 1 d . . .
H30D H 0.5264 0.5462 0.3391 0.093 Uiso 1 1 calc R . .
H30E H 0.4465 0.4948 0.2614 0.093 Uiso 1 1 calc R . .
H30F H 0.4466 0.4933 0.3508 0.093 Uiso 1 1 calc R . .
C31 C 0.2701(2) 0.5171(2) 0.2779(3) 0.0570(10) Uani 1 1 d . . .
H31D H 0.2387 0.5244 0.3133 0.085 Uiso 1 1 calc R . .
H31E H 0.2935 0.4721 0.2876 0.085 Uiso 1 1 calc R . .
H31F H 0.2320 0.5071 0.2210 0.085 Uiso 1 1 calc R . .
C32 C 0.3243(2) 0.9588(2) 0.4283(2) 0.0504(9) Uani 1 1 d . . .
H32A H 0.3325 0.9965 0.4786 0.060 Uiso 1 1 calc R . .
C33 C 0.2476(2) 0.9678(2) 0.3624(2) 0.0470(9) Uani 1 1 d . . .
C34 C 0.2042(2) 1.0245(2) 0.3617(2) 0.0488(9) Uani 1 1 d . . .
C35 C 0.1411(2) 1.0093(2) 0.2834(2) 0.0474(9) Uani 1 1 d . . .
C36 C 0.14901(19) 0.9439(2) 0.2385(2) 0.0409(8) Uani 1 1 d . . .
C37 C 0.0997(2) 0.9032(2) 0.1555(2) 0.0422(8) Uani 1 1 d . . .
C38 C 0.0801(2) 0.7959(2) 0.0516(2) 0.0573(10) Uani 1 1 d . . .
H38A H 0.0754 0.8303 0.0115 0.069 Uiso 1 1 calc R . .
H38B H 0.0226 0.7693 0.0474 0.069 Uiso 1 1 calc R . .
C39 C 0.1234(3) 0.7368(3) 0.0350(3) 0.0827(14) Uani 1 1 d . . .
H39D H 0.1785 0.7636 0.0349 0.124 Uiso 1 1 calc R . .
H39E H 0.0892 0.7019 -0.0182 0.124 Uiso 1 1 calc R . .
H39F H 0.1314 0.7054 0.0771 0.124 Uiso 1 1 calc R . .
C40 C 0.2198(3) 1.0904(3) 0.4319(3) 0.0685(12) Uani 1 1 d . . .
H40D H 0.1753 1.0779 0.4538 0.103 Uiso 1 1 calc R . .
H40E H 0.2196 1.1399 0.4128 0.103 Uiso 1 1 calc R . .
H40F H 0.2747 1.0961 0.4745 0.103 Uiso 1 1 calc R . .
C41 C 0.0781(2) 1.0551(2) 0.2556(3) 0.0651(11) Uani 1 1 d . . .
H41D H 0.0614 1.0514 0.1969 0.098 Uiso 1 1 calc R . .
H41E H 0.1032 1.1105 0.2838 0.098 Uiso 1 1 calc R . .
H41F H 0.0283 1.0335 0.2679 0.098 Uiso 1 1 calc R . .
C42 C 0.3091(2) 0.8784(2) 0.44714(19) 0.0482(9) Uani 1 1 d . . .
C43 C 0.2404(2) 0.8354(3) 0.4617(2) 0.0556(10) Uani 1 1 d . . .
C44 C 0.2571(2) 0.7641(3) 0.4798(2) 0.0573(10) Uani 1 1 d . . .
C45 C 0.3362(2) 0.7656(2) 0.4768(2) 0.0483(9) Uani 1 1 d . . .
C46 C 0.3917(3) 0.7153(2) 0.4943(2) 0.0508(9) Uani 1 1 d . . .
C47 C 0.4105(3) 0.5932(3) 0.5225(3) 0.0794(13) Uani 1 1 d . . .
H47A H 0.4412 0.5930 0.4849 0.095 Uiso 1 1 calc R . .
H47B H 0.4524 0.6124 0.5787 0.095 Uiso 1 1 calc R . .
C48 C 0.3612(4) 0.5165(3) 0.5137(4) 0.123(2) Uani 1 1 d . . .
H48D H 0.3322 0.5169 0.5520 0.185 Uiso 1 1 calc R . .
H48E H 0.3977 0.4809 0.5248 0.185 Uiso 1 1 calc R . .
H48F H 0.3195 0.4981 0.4580 0.185 Uiso 1 1 calc R . .
C49 C 0.1653(3) 0.8635(3) 0.4637(3) 0.0753(13) Uani 1 1 d . . .
H49D H 0.1273 0.8229 0.4770 0.113 Uiso 1 1 calc R . .
H49E H 0.1352 0.8736 0.4104 0.113 Uiso 1 1 calc R . .
H49F H 0.1845 0.9123 0.5051 0.113 Uiso 1 1 calc R . .
C50 C 0.2008(3) 0.6992(3) 0.4987(3) 0.0779(13) Uani 1 1 d . . .
H50D H 0.2349 0.6782 0.5425 0.117 Uiso 1 1 calc R . .
H50E H 0.1702 0.6570 0.4501 0.117 Uiso 1 1 calc R . .
H50F H 0.1604 0.7201 0.5160 0.117 Uiso 1 1 calc R . .
Cl1B Cl 0.03250(14) 0.52933(10) -0.34306(11) 0.1324(6) Uani 1 1 d U . .
Cl2B Cl 0.0704(5) 0.3861(3) -0.3538(5) 0.156(3) Uani 0.40 1 d PDU . .
Cl2C Cl 0.05151(17) 0.38248(14) -0.4090(2) 0.0942(9) Uani 0.60 1 d PDU . .
Cl3B Cl 0.13173(15) 0.51919(14) -0.44062(13) 0.1544(8) Uani 1 1 d U . .
C1B C 0.1000(3) 0.4816(3) -0.3672(3) 0.0852(14) Uani 1 1 d DU . .
H1BA H 0.1515 0.4918 -0.3169 0.102 Uiso 1 1 d R . .
H3N H 0.574(3) 0.723(2) 0.501(3) 0.072(14) Uiso 1 1 d . . .
H5N H 0.225(2) 0.879(2) 0.275(2) 0.045(11) Uiso 1 1 d . . .
H6N H 0.414(2) 0.847(2) 0.448(2) 0.052(10) Uiso 1 1 d . . .
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
C18' O2' C19' 116.3(3) . . ?
C27' O4' C28' 116.1(3) . . ?
C37' O6' C38' 117.2(3) . . ?
C46' O8' C47' 115.9(3) . . ?
C1' N1' C12' 118.6(3) . . ?
C10' N2' C11' 118.0(3) . . ?
C14' N3' C17' 109.7(3) . . ?
C14' N3' H3'N 123(2) . . ?
C17' N3' H3'N 127(2) . . ?
C23' N4' C26' 109.7(3) . . ?
C23' N4' H4'N 125(2) . . ?
C26' N4' H4'N 125(2) . . ?
C33' N5' C36' 109.5(3) . . ?
C33' N5' H5'N 125(2) . . ?
C36' N5' H5'N 125(2) . . ?
C42' N6' C45' 110.3(3) . . ?
C42' N6' H6'N 121(2) . . ?
C45' N6' H6'N 128(2) . . ?
N1' C1' C2' 122.4(3) . . ?
N1' C1' C13' 119.5(3) . . ?
C2' C1' C13' 118.0(3) . . ?
C3' C2' C1' 119.3(3) . . ?
C3' C2' H2'A 120.4 . . ?
C1' C2' H2'A 120.4 . . ?
C2' C3' C4' 120.0(3) . . ?
C2' C3' H3'A 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C12' C4' C3' 117.3(3) . . ?
C12' C4' C5' 120.3(3) . . ?
C3' C4' C5' 122.3(3) . . ?
C6' C5' C4' 120.8(3) . . ?
C6' C5' H5'A 119.6 . . ?
C4' C5' H5'A 119.6 . . ?
C5' C6' C7' 120.7(3) . . ?
C5' C6' H6'A 119.7 . . ?
C7' C6' H6'A 119.7 . . ?
C8' C7' C11' 117.4(3) . . ?
C8' C7' C6' 121.7(3) . . ?
C11' C7' C6' 120.9(3) . . ?
C9' C8' C7' 119.5(3) . . ?
C9' C8' H8'A 120.3 . . ?
C7' C8' H8'A 120.3 . . ?
C8' C9' C10' 119.9(3) . . ?
C8' C9' H9'A 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
N2' C10' C9' 122.7(3) . . ?
N2' C10' C32' 120.3(3) . . ?
C9' C10' C32' 116.9(3) . . ?
N2' C11' C7' 122.4(3) . . ?
N2' C11' C12' 119.3(3) . . ?
C7' C11' C12' 118.3(3) . . ?
N1' C12' C4' 121.9(3) . . ?
N1' C12' C11' 119.3(3) . . ?
C4' C12' C11' 118.8(3) . . ?
C23' C13' C14' 113.0(3) . . ?
C23' C13' C1' 116.8(3) . . ?
C14' C13' C1' 107.3(3) . . ?
C23' C13' H13B 106.4 . . ?
C14' C13' H13B 106.4 . . ?
C1' C13' H13B 106.4 . . ?
N3' C14' C15' 108.3(3) . . ?
N3' C14' C13' 122.3(3) . . ?
C15' C14' C13' 129.3(3) . . ?
C14' C15' C16' 107.5(3) . . ?
C14' C15' C21' 127.4(3) . . ?
C16' C15' C21' 125.1(3) . . ?
C17' C16' C15' 106.8(3) . . ?
C17' C16' C22' 128.3(3) . . ?
C15' C16' C22' 124.9(3) . . ?
N3' C17' C16' 107.7(3) . . ?
N3' C17' C18' 119.3(3) . . ?
C16' C17' C18' 133.0(3) . . ?
O1' C18' O2' 122.7(3) . . ?
O1' C18' C17' 124.7(3) . . ?
O2' C18' C17' 112.6(3) . . ?
O2' C19' C20' 107.4(3) . . ?
O2' C19' H19C 110.2 . . ?
C20' C19' H19C 110.2 . . ?
O2' C19' H19D 110.2 . . ?
C20' C19' H19D 110.2 . . ?
H19C C19' H19D 108.5 . . ?
C19' C20' H20A 109.5 . . ?
C19' C20' H20B 109.5 . . ?
H20A C20' H20B 109.5 . . ?
C19' C20' H20C 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C15' C21' H21A 109.5 . . ?
C15' C21' H21B 109.5 . . ?
H21A C21' H21B 109.5 . . ?
C15' C21' H21C 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
C16' C22' H22A 109.5 . . ?
C16' C22' H22B 109.5 . . ?
H22A C22' H22B 109.5 . . ?
C16' C22' H22C 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
N4' C23' C24' 108.6(3) . . ?
N4' C23' C13' 123.6(3) . . ?
C24' C23' C13' 127.8(3) . . ?
C23' C24' C25' 107.5(3) . . ?
C23' C24' C30' 126.4(3) . . ?
C25' C24' C30' 126.1(3) . . ?
C26' C25' C24' 106.6(3) . . ?
C26' C25' C31' 127.2(3) . . ?
C24' C25' C31' 126.2(3) . . ?
N4' C26' C25' 107.7(3) . . ?
N4' C26' C27' 117.8(3) . . ?
C25' C26' C27' 134.5(3) . . ?
O3' C27' O4' 122.8(3) . . ?
O3' C27' C26' 125.0(3) . . ?
O4' C27' C26' 112.2(3) . . ?
O4' C28' C29' 106.2(3) . . ?
O4' C28' H28C 110.5 . . ?
C29' C28' H28C 110.5 . . ?
O4' C28' H28D 110.5 . . ?
C29' C28' H28D 110.5 . . ?
H28C C28' H28D 108.7 . . ?
C28' C29' H29A 109.5 . . ?
C28' C29' H29B 109.5 . . ?
H29A C29' H29B 109.5 . . ?
C28' C29' H29C 109.5 . . ?
H29A C29' H29C 109.5 . . ?
H29B C29' H29C 109.5 . . ?
C24' C30' H30A 109.5 . . ?
C24' C30' H30B 109.5 . . ?
H30A C30' H30B 109.5 . . ?
C24' C30' H30C 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C25' C31' H31A 109.5 . . ?
C25' C31' H31B 109.5 . . ?
H31A C31' H31B 109.5 . . ?
C25' C31' H31C 109.5 . . ?
H31A C31' H31C 109.5 . . ?
H31B C31' H31C 109.5 . . ?
C42' C32' C33' 113.0(3) . . ?
C42' C32' C10' 117.8(3) . . ?
C33' C32' C10' 108.4(3) . . ?
C42' C32' H32B 105.6 . . ?
C33' C32' H32B 105.6 . . ?
C10' C32' H32B 105.6 . . ?
N5' C33' C34' 108.6(3) . . ?
N5' C33' C32' 121.7(3) . . ?
C34' C33' C32' 129.6(3) . . ?
C33' C34' C35' 107.1(3) . . ?
C33' C34' C40' 127.6(3) . . ?
C35' C34' C40' 125.3(3) . . ?
C36' C35' C34' 107.1(3) . . ?
C36' C35' C41' 127.2(3) . . ?
C34' C35' C41' 125.7(3) . . ?
N5' C36' C35' 107.7(3) . . ?
N5' C36' C37' 122.8(3) . . ?
C35' C36' C37' 129.4(3) . . ?
O5' C37' O6' 122.4(4) . . ?
O5' C37' C36' 125.5(3) . . ?
O6' C37' C36' 112.1(3) . . ?
O6' C38' C39' 109.3(4) . . ?
O6' C38' H38C 109.8 . . ?
C39' C38' H38C 109.8 . . ?
O6' C38' H38D 109.8 . . ?
C39' C38' H38D 109.8 . . ?
H38C C38' H38D 108.3 . . ?
C38' C39' H39A 109.5 . . ?
C38' C39' H39B 109.5 . . ?
H39A C39' H39B 109.5 . . ?
C38' C39' H39C 109.5 . . ?
H39A C39' H39C 109.5 . . ?
H39B C39' H39C 109.5 . . ?
C34' C40' H40A 109.5 . . ?
C34' C40' H40B 109.5 . . ?
H40A C40' H40B 109.5 . . ?
C34' C40' H40C 109.5 . . ?
H40A C40' H40C 109.5 . . ?
H40B C40' H40C 109.5 . . ?
C35' C41' H41A 109.5 . . ?
C35' C41' H41B 109.5 . . ?
H41A C41' H41B 109.5 . . ?
C35' C41' H41C 109.5 . . ?
H41A C41' H41C 109.5 . . ?
H41B C41' H41C 109.5 . . ?
N6' C42' C43' 107.6(3) . . ?
N6' C42' C32' 123.9(3) . . ?
C43' C42' C32' 128.5(3) . . ?
C42' C43' C44' 107.6(3) . . ?
C42' C43' C49' 125.6(3) . . ?
C44' C43' C49' 126.8(3) . . ?
C45' C44' C43' 107.0(3) . . ?
C45' C44' C50' 127.5(3) . . ?
C43' C44' C50' 125.6(3) . . ?
N6' C45' C44' 107.5(3) . . ?
N6' C45' C46' 118.1(3) . . ?
C44' C45' C46' 134.2(3) . . ?
O7' C46' O8' 123.6(3) . . ?
O7' C46' C45' 123.4(3) . . ?
O8' C46' C45' 113.1(3) . . ?
O8' C47' C48' 106.0(3) . . ?
O8' C47' H47C 110.5 . . ?
C48' C47' H47C 110.5 . . ?
O8' C47' H47D 110.5 . . ?
C48' C47' H47D 110.5 . . ?
H47C C47' H47D 108.7 . . ?
C47' C48' H48A 109.5 . . ?
C47' C48' H48B 109.5 . . ?
H48A C48' H48B 109.5 . . ?
C47' C48' H48C 109.5 . . ?
H48A C48' H48C 109.5 . . ?
H48B C48' H48C 109.5 . . ?
C43' C49' H49A 109.5 . . ?
C43' C49' H49B 109.5 . . ?
H49A C49' H49B 109.5 . . ?
C43' C49' H49C 109.5 . . ?
H49A C49' H49C 109.5 . . ?
H49B C49' H49C 109.5 . . ?
C44' C50' H50A 109.5 . . ?
C44' C50' H50B 109.5 . . ?
H50A C50' H50B 109.5 . . ?
C44' C50' H50C 109.5 . . ?
H50A C50' H50C 109.5 . . ?
H50B C50' H50C 109.5 . . ?
Cl1A C1A Cl3A 110.2(2) . . ?
Cl1A C1A Cl2A 111.2(2) . . ?
Cl3A C1A Cl2A 109.9(2) . . ?
Cl1A C1A H1AA 108.5 . . ?
Cl3A C1A H1AA 108.5 . . ?
Cl2A C1A H1AA 108.5 . . ?
C18 O2 C19 116.4(3) . . ?
C27 O4 C28 116.1(3) . . ?
C37 O6 C38 115.4(3) . . ?
C46 O8 C47 114.9(3) . . ?
C1 N1 C12 118.7(3) . . ?
C10 N2 C11 118.1(3) . . ?
C14 N3 C17 109.3(3) . . ?
C14 N3 H3N 125(3) . . ?
C17 N3 H3N 125(3) . . ?
C23 N4 C26 110.7(3) . . ?
C23 N4 H4N 126(3) . . ?
C26 N4 H4N 122(3) . . ?
C33 N5 C36 109.3(3) . . ?
C33 N5 H5N 127(3) . . ?
C36 N5 H5N 123(3) . . ?
C42 N6 C45 110.5(3) . . ?
C42 N6 H6N 126(2) . . ?
C45 N6 H6N 123(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 C13 120.1(3) . . ?
C2 C1 C13 117.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 117.8(3) . . ?
C3 C4 C5 122.4(3) . . ?
C12 C4 C5 119.8(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C11 C7 C8 117.5(4) . . ?
C11 C7 C6 120.4(3) . . ?
C8 C7 C6 122.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 C32 121.0(3) . . ?
C9 C10 C32 116.5(3) . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 118.8(3) . . ?
C7 C11 C12 118.6(3) . . ?
N1 C12 C4 121.7(3) . . ?
N1 C12 C11 119.0(3) . . ?
C4 C12 C11 119.3(3) . . ?
C14 C13 C23 114.5(3) . . ?
C14 C13 C1 108.0(3) . . ?
C23 C13 C1 116.8(3) . . ?
C14 C13 H13A 105.5 . . ?
C23 C13 H13A 105.5 . . ?
C1 C13 H13A 105.5 . . ?
N3 C14 C15 108.3(3) . . ?
N3 C14 C13 121.7(3) . . ?
C15 C14 C13 129.6(3) . . ?
C14 C15 C16 107.5(3) . . ?
C14 C15 C21 126.4(3) . . ?
C16 C15 C21 126.1(3) . . ?
C17 C16 C15 107.2(3) . . ?
C17 C16 C22 126.5(3) . . ?
C15 C16 C22 126.3(3) . . ?
N3 C17 C16 107.8(3) . . ?
N3 C17 C18 122.3(3) . . ?
C16 C17 C18 129.9(3) . . ?
O1 C18 O2 122.4(4) . . ?
O1 C18 C17 125.0(4) . . ?
O2 C18 C17 112.6(3) . . ?
O2 C19 C20 109.2(4) . . ?
O2 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O2 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C15 C21 H21D 109.5 . . ?
C15 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C15 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C16 C22 H22D 109.5 . . ?
C16 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C16 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N4 C23 C24 107.8(3) . . ?
N4 C23 C13 123.7(3) . . ?
C24 C23 C13 128.5(3) . . ?
C23 C24 C25 107.4(3) . . ?
C23 C24 C30 126.4(3) . . ?
C25 C24 C30 126.2(3) . . ?
C26 C25 C24 107.1(3) . . ?
C26 C25 C31 125.8(3) . . ?
C24 C25 C31 127.0(3) . . ?
N4 C26 C25 107.0(3) . . ?
N4 C26 C27 118.2(3) . . ?
C25 C26 C27 134.6(3) . . ?
O3 C27 O4 123.5(3) . . ?
O3 C27 C26 124.5(3) . . ?
O4 C27 C26 112.0(3) . . ?
O4 C28 C29 107.2(4) . . ?
O4 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O4 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C24 C30 H30D 109.5 . . ?
C24 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C24 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C25 C31 H31D 109.5 . . ?
C25 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C25 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C42 C32 C33 111.6(3) . . ?
C42 C32 C10 118.9(3) . . ?
C33 C32 C10 107.3(3) . . ?
C42 C32 H32A 106.1 . . ?
C33 C32 H32A 106.1 . . ?
C10 C32 H32A 106.1 . . ?
N5 C33 C34 108.5(3) . . ?
N5 C33 C32 121.2(3) . . ?
C34 C33 C32 130.1(3) . . ?
C33 C34 C35 107.4(3) . . ?
C33 C34 C40 126.7(3) . . ?
C35 C34 C40 125.8(3) . . ?
C36 C35 C34 106.8(3) . . ?
C36 C35 C41 127.3(3) . . ?
C34 C35 C41 126.0(3) . . ?
C35 C36 N5 107.9(3) . . ?
C35 C36 C37 129.5(3) . . ?
N5 C36 C37 122.6(3) . . ?
O5 C37 O6 122.7(3) . . ?
O5 C37 C36 125.6(3) . . ?
O6 C37 C36 111.7(3) . . ?
O6 C38 C39 108.2(3) . . ?
O6 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O6 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
C38 C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C34 C40 H40D 109.5 . . ?
C34 C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
C34 C40 H40F 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C35 C41 H41D 109.5 . . ?
C35 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C35 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
N6 C42 C43 107.4(3) . . ?
N6 C42 C32 123.4(3) . . ?
C43 C42 C32 129.1(3) . . ?
C42 C43 C44 107.6(3) . . ?
C42 C43 C49 125.9(4) . . ?
C44 C43 C49 126.3(4) . . ?
C45 C44 C43 106.7(4) . . ?
C45 C44 C50 126.7(4) . . ?
C43 C44 C50 126.5(4) . . ?
N6 C45 C44 107.8(3) . . ?
N6 C45 C46 116.9(3) . . ?
C44 C45 C46 135.1(4) . . ?
O7 C46 O8 122.8(4) . . ?
O7 C46 C45 123.3(4) . . ?
O8 C46 C45 114.0(4) . . ?
C48 C47 O8 108.8(5) . . ?
C48 C47 H47A 109.9 . . ?
O8 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
O8 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48D 109.5 . . ?
C47 C48 H48E 109.5 . . ?
H48D C48 H48E 109.5 . . ?
C47 C48 H48F 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C43 C49 H49D 109.5 . . ?
C43 C49 H49E 109.5 . . ?
H49D C49 H49E 109.5 . . ?
C43 C49 H49F 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C44 C50 H50D 109.5 . . ?
C44 C50 H50E 109.5 . . ?
H50D C50 H50E 109.5 . . ?
C44 C50 H50F 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
Cl1B C1B Cl2B 105.8(4) . . ?
Cl1B C1B Cl2C 111.7(3) . . ?
Cl1B C1B Cl3B 111.3(3) . . ?
Cl2B C1B Cl3B 132.2(4) . . ?
Cl2C C1B Cl3B 105.3(3) . . ?
Cl1B C1B H1BA 107.4 . . ?
Cl2C C1B H1BA 113.7 . . ?
Cl3B C1B H1BA 107.5 . . ?
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' C18' 1.211(4) . ?
O2' C18' 1.348(4) . ?
O2' C19' 1.446(4) . ?
O3' C27' 1.212(4) . ?
O4' C27' 1.354(4) . ?
O4' C28' 1.445(4) . ?
O5' C37' 1.213(4) . ?
O6' C37' 1.345(4) . ?
O6' C38' 1.442(5) . ?
O7' C46' 1.217(4) . ?
O8' C46' 1.335(4) . ?
O8' C47' 1.461(4) . ?
N1' C1' 1.325(4) . ?
N1' C12' 1.360(4) . ?
N2' C10' 1.325(4) . ?
N2' C11' 1.367(4) . ?
N3' C14' 1.353(4) . ?
N3' C17' 1.373(4) . ?
N3' H3'N 0.79(3) . ?
N4' C23' 1.349(4) . ?
N4' C26' 1.378(4) . ?
N4' H4'N 0.87(4) . ?
N5' C33' 1.350(4) . ?
N5' C36' 1.379(4) . ?
N5' H5'N 0.86(4) . ?
N6' C42' 1.345(4) . ?
N6' C45' 1.371(4) . ?
N6' H6'N 0.79(3) . ?
C1' C2' 1.410(5) . ?
C1' C13' 1.525(5) . ?
C2' C3' 1.350(5) . ?
C2' H2'A 0.9500 . ?
C3' C4' 1.407(5) . ?
C3' H3'A 0.9500 . ?
C4' C12' 1.414(4) . ?
C4' C5' 1.427(5) . ?
C5' C6' 1.337(5) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.426(5) . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.404(5) . ?
C7' C11' 1.410(4) . ?
C8' C9' 1.357(5) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.399(5) . ?
C9' H9'A 0.9500 . ?
C10' C32' 1.538(4) . ?
C11' C12' 1.445(4) . ?
C13' C23' 1.511(4) . ?
C13' C14' 1.523(4) . ?
C13' H13B 1.0000 . ?
C14' C15' 1.385(4) . ?
C15' C16' 1.409(5) . ?
C15' C21' 1.502(5) . ?
C16' C17' 1.393(5) . ?
C16' C22' 1.502(5) . ?
C17' C18' 1.449(5) . ?
C19' C20' 1.500(5) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C21' H21A 0.9800 . ?
C21' H21B 0.9800 . ?
C21' H21C 0.9800 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' C24' 1.384(4) . ?
C24' C25' 1.416(4) . ?
C24' C30' 1.495(5) . ?
C25' C26' 1.397(4) . ?
C25' C31' 1.499(4) . ?
C26' C27' 1.444(4) . ?
C28' C29' 1.490(5) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29A 0.9800 . ?
C29' H29B 0.9800 . ?
C29' H29C 0.9800 . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C30' H30C 0.9800 . ?
C31' H31A 0.9800 . ?
C31' H31B 0.9800 . ?
C31' H31C 0.9800 . ?
C32' C42' 1.505(4) . ?
C32' C33' 1.520(4) . ?
C32' H32B 1.0000 . ?
C33' C34' 1.388(4) . ?
C34' C35' 1.413(5) . ?
C34' C40' 1.497(5) . ?
C35' C36' 1.388(5) . ?
C35' C41' 1.507(5) . ?
C36' C37' 1.440(5) . ?
C38' C39' 1.445(7) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' H39A 0.9800 . ?
C39' H39B 0.9800 . ?
C39' H39C 0.9800 . ?
C40' H40A 0.9800 . ?
C40' H40B 0.9800 . ?
C40' H40C 0.9800 . ?
C41' H41A 0.9800 . ?
C41' H41B 0.9800 . ?
C41' H41C 0.9800 . ?
C42' C43' 1.390(4) . ?
C43' C44' 1.406(4) . ?
C43' C49' 1.503(5) . ?
C44' C45' 1.384(4) . ?
C44' C50' 1.511(5) . ?
C45' C46' 1.448(4) . ?
C47' C48' 1.484(5) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48A 0.9800 . ?
C48' H48B 0.9800 . ?
C48' H48C 0.9800 . ?
C49' H49A 0.9800 . ?
C49' H49B 0.9800 . ?
C49' H49C 0.9800 . ?
C50' H50A 0.9800 . ?
C50' H50B 0.9800 . ?
C50' H50C 0.9800 . ?
Cl1A C1A 1.723(4) . ?
Cl2A C1A 1.755(5) . ?
Cl3A C1A 1.753(5) . ?
C1A H1AA 1.0000 . ?
O1 C18 1.217(4) . ?
O2 C18 1.347(5) . ?
O2 C19 1.463(5) . ?
O3 C27 1.210(4) . ?
O4 C27 1.346(4) . ?
O4 C28 1.456(4) . ?
O5 C37 1.205(4) . ?
O6 C37 1.356(4) . ?
O6 C38 1.447(4) . ?
O7 C46 1.216(4) . ?
O8 C46 1.344(5) . ?
O8 C47 1.439(5) . ?
N1 C1 1.326(4) . ?
N1 C12 1.364(4) . ?
N2 C10 1.328(4) . ?
N2 C11 1.368(4) . ?
N3 C14 1.360(4) . ?
N3 C17 1.378(4) . ?
N3 H3N 0.83(4) . ?
N4 C23 1.349(4) . ?
N4 C26 1.374(4) . ?
N4 H4N 0.78(4) . ?
N5 C33 1.352(4) . ?
N5 C36 1.376(4) . ?
N5 H5N 0.80(3) . ?
N6 C42 1.354(4) . ?
N6 C45 1.367(5) . ?
N6 H6N 0.91(4) . ?
C1 C2 1.417(5) . ?
C1 C13 1.534(5) . ?
C2 C3 1.349(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.399(5) . ?
C3 H3A 0.9500 . ?
C4 C12 1.417(5) . ?
C4 C5 1.429(5) . ?
C5 C6 1.343(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.434(5) . ?
C6 H6A 0.9500 . ?
C7 C11 1.406(5) . ?
C7 C8 1.413(5) . ?
C8 C9 1.352(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.415(5) . ?
C9 H9A 0.9500 . ?
C10 C32 1.534(5) . ?
C11 C12 1.444(5) . ?
C13 C14 1.504(5) . ?
C13 C23 1.515(4) . ?
C13 H13A 1.0000 . ?
C14 C15 1.384(5) . ?
C15 C16 1.407(5) . ?
C15 C21 1.509(5) . ?
C16 C17 1.386(5) . ?
C16 C22 1.510(5) . ?
C17 C18 1.444(5) . ?
C19 C20 1.474(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 C24 1.392(5) . ?
C24 C25 1.413(5) . ?
C24 C30 1.504(5) . ?
C25 C26 1.397(5) . ?
C25 C31 1.497(5) . ?
C26 C27 1.448(5) . ?
C28 C29 1.471(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32 C42 1.496(5) . ?
C32 C33 1.512(5) . ?
C32 H32A 1.0000 . ?
C33 C34 1.380(5) . ?
C34 C35 1.412(5) . ?
C34 C40 1.512(5) . ?
C35 C36 1.387(5) . ?
C35 C41 1.494(5) . ?
C36 C37 1.441(5) . ?
C38 C39 1.474(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 C43 1.401(5) . ?
C43 C44 1.409(6) . ?
C43 C49 1.510(5) . ?
C44 C45 1.397(5) . ?
C44 C50 1.498(6) . ?
C45 C46 1.436(5) . ?
C47 C48 1.407(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
Cl1B C1B 1.723(6) . ?
Cl2B C1B 1.734(8) . ?
Cl2C C1B 1.728(5) . ?
Cl3B C1B 1.738(6) . ?
C1B H1BA 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3' H3'N O7' 0.79(3) 2.06(3) 2.849(4) 175(3) .
N4' H4'N N1' 0.87(4) 2.16(4) 2.748(4) 125(3) .
N5' H5'N O3' 0.86(4) 2.04(4) 2.900(4) 174(3) .
N6' H6'N N2' 0.79(3) 2.16(3) 2.756(4) 132(3) .
N3 H3N O7 0.83(4) 1.95(4) 2.777(4) 169(4) .
N4 H4N N1 0.78(4) 2.13(4) 2.672(4) 126(4) .
N5 H5N O3 0.80(3) 2.22(4) 3.001(4) 165(3) .
N6 H6N N2 0.91(4) 2.12(4) 2.729(5) 123(3) .
C1A H1AA O1 1.00 2.11 3.058(4) 157.6 .
C1B H1BA O5' 1.00 2.20 3.099(6) 149.3 .
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
C12' N1' C1' C2' -3.0(4) . . . . ?
C12' N1' C1' C13' 173.5(3) . . . . ?
N1' C1' C2' C3' 5.7(5) . . . . ?
C13' C1' C2' C3' -170.8(3) . . . . ?
C1' C2' C3' C4' -2.4(5) . . . . ?
C2' C3' C4' C12' -3.1(5) . . . . ?
C2' C3' C4' C5' 177.7(3) . . . . ?
C12' C4' C5' C6' -2.7(5) . . . . ?
C3' C4' C5' C6' 176.5(3) . . . . ?
C4' C5' C6' C7' -0.9(5) . . . . ?
C5' C6' C7' C8' -177.9(3) . . . . ?
C5' C6' C7' C11' 1.8(5) . . . . ?
C11' C7' C8' C9' -2.3(5) . . . . ?
C6' C7' C8' C9' 177.4(3) . . . . ?
C7' C8' C9' C10' 0.7(5) . . . . ?
C11' N2' C10' C9' -1.4(4) . . . . ?
C11' N2' C10' C32' 175.1(3) . . . . ?
C8' C9' C10' N2' 1.2(5) . . . . ?
C8' C9' C10' C32' -175.4(3) . . . . ?
C10' N2' C11' C7' -0.4(4) . . . . ?
C10' N2' C11' C12' -178.7(3) . . . . ?
C8' C7' C11' N2' 2.2(5) . . . . ?
C6' C7' C11' N2' -177.5(3) . . . . ?
C8' C7' C11' C12' -179.5(3) . . . . ?
C6' C7' C11' C12' 0.8(4) . . . . ?
C1' N1' C12' C4' -2.8(4) . . . . ?
C1' N1' C12' C11' 177.1(3) . . . . ?
C3' C4' C12' N1' 5.9(4) . . . . ?
C5' C4' C12' N1' -174.9(3) . . . . ?
C3' C4' C12' C11' -174.0(3) . . . . ?
C5' C4' C12' C11' 5.2(4) . . . . ?
N2' C11' C12' N1' -5.7(4) . . . . ?
C7' C11' C12' N1' 175.9(3) . . . . ?
N2' C11' C12' C4' 174.2(3) . . . . ?
C7' C11' C12' C4' -4.2(4) . . . . ?
N1' C1' C13' C23' 32.9(4) . . . . ?
C2' C1' C13' C23' -150.4(3) . . . . ?
N1' C1' C13' C14' -95.1(3) . . . . ?
C2' C1' C13' C14' 81.6(3) . . . . ?
C17' N3' C14' C15' -0.8(4) . . . . ?
C17' N3' C14' C13' -177.6(3) . . . . ?
C23' C13' C14' N3' -37.4(4) . . . . ?
C1' C13' C14' N3' 92.8(3) . . . . ?
C23' C13' C14' C15' 146.6(3) . . . . ?
C1' C13' C14' C15' -83.2(4) . . . . ?
N3' C14' C15' C16' 0.1(4) . . . . ?
C13' C14' C15' C16' 176.6(3) . . . . ?
N3' C14' C15' C21' -179.6(4) . . . . ?
C13' C14' C15' C21' -3.1(6) . . . . ?
C14' C15' C16' C17' 0.7(4) . . . . ?
C21' C15' C16' C17' -179.7(3) . . . . ?
C14' C15' C16' C22' -179.3(3) . . . . ?
C21' C15' C16' C22' 0.4(6) . . . . ?
C14' N3' C17' C16' 1.3(4) . . . . ?
C14' N3' C17' C18' -178.2(3) . . . . ?
C15' C16' C17' N3' -1.2(4) . . . . ?
C22' C16' C17' N3' 178.8(3) . . . . ?
C15' C16' C17' C18' 178.2(3) . . . . ?
C22' C16' C17' C18' -1.8(6) . . . . ?
C19' O2' C18' O1' -0.7(4) . . . . ?
C19' O2' C18' C17' 179.9(3) . . . . ?
N3' C17' C18' O1' -6.1(5) . . . . ?
C16' C17' C18' O1' 174.5(3) . . . . ?
N3' C17' C18' O2' 173.2(3) . . . . ?
C16' C17' C18' O2' -6.2(5) . . . . ?
C18' O2' C19' C20' 176.3(3) . . . . ?
C26' N4' C23' C24' 1.5(4) . . . . ?
C26' N4' C23' C13' 178.6(3) . . . . ?
C14' C13' C23' N4' 122.4(3) . . . . ?
C1' C13' C23' N4' -2.8(4) . . . . ?
C14' C13' C23' C24' -61.1(4) . . . . ?
C1' C13' C23' C24' 173.7(3) . . . . ?
N4' C23' C24' C25' -1.6(4) . . . . ?
C13' C23' C24' C25' -178.5(3) . . . . ?
N4' C23' C24' C30' 177.1(3) . . . . ?
C13' C23' C24' C30' 0.3(5) . . . . ?
C23' C24' C25' C26' 1.0(4) . . . . ?
C30' C24' C25' C26' -177.7(3) . . . . ?
C23' C24' C25' C31' -178.4(3) . . . . ?
C30' C24' C25' C31' 2.9(5) . . . . ?
C23' N4' C26' C25' -0.9(3) . . . . ?
C23' N4' C26' C27' -178.2(3) . . . . ?
C24' C25' C26' N4' -0.1(3) . . . . ?
C31' C25' C26' N4' 179.3(3) . . . . ?
C24' C25' C26' C27' 176.6(3) . . . . ?
C31' C25' C26' C27' -4.1(6) . . . . ?
C28' O4' C27' O3' -3.2(5) . . . . ?
C28' O4' C27' C26' 178.6(3) . . . . ?
N4' C26' C27' O3' 6.5(5) . . . . ?
C25' C26' C27' O3' -169.9(3) . . . . ?
N4' C26' C27' O4' -175.3(3) . . . . ?
C25' C26' C27' O4' 8.3(5) . . . . ?
C27' O4' C28' C29' -178.7(3) . . . . ?
N2' C10' C32' C42' 27.0(4) . . . . ?
C9' C10' C32' C42' -156.4(3) . . . . ?
N2' C10' C32' C33' -102.8(3) . . . . ?
C9' C10' C32' C33' 73.9(3) . . . . ?
C36' N5' C33' C34' -0.3(4) . . . . ?
C36' N5' C33' C32' -176.4(3) . . . . ?
C42' C32' C33' N5' -42.6(4) . . . . ?
C10' C32' C33' N5' 89.7(3) . . . . ?
C42' C32' C33' C34' 142.2(3) . . . . ?
C10' C32' C33' C34' -85.5(4) . . . . ?
N5' C33' C34' C35' -0.2(4) . . . . ?
C32' C33' C34' C35' 175.5(3) . . . . ?
N5' C33' C34' C40' 179.2(3) . . . . ?
C32' C33' C34' C40' -5.1(6) . . . . ?
C33' C34' C35' C36' 0.6(4) . . . . ?
C40' C34' C35' C36' -178.8(3) . . . . ?
C33' C34' C35' C41' -177.5(3) . . . . ?
C40' C34' C35' C41' 3.1(5) . . . . ?
C33' N5' C36' C35' 0.7(4) . . . . ?
C33' N5' C36' C37' -178.2(3) . . . . ?
C34' C35' C36' N5' -0.8(4) . . . . ?
C41' C35' C36' N5' 177.3(3) . . . . ?
C34' C35' C36' C37' 178.1(3) . . . . ?
C41' C35' C36' C37' -3.8(6) . . . . ?
C38' O6' C37' O5' 5.6(6) . . . . ?
C38' O6' C37' C36' -175.6(4) . . . . ?
N5' C36' C37' O5' 179.1(4) . . . . ?
C35' C36' C37' O5' 0.4(6) . . . . ?
N5' C36' C37' O6' 0.3(5) . . . . ?
C35' C36' C37' O6' -178.4(3) . . . . ?
C37' O6' C38' C39' 89.3(5) . . . . ?
C45' N6' C42' C43' 0.6(4) . . . . ?
C45' N6' C42' C32' 177.8(3) . . . . ?
C33' C32' C42' N6' 124.6(3) . . . . ?
C10' C32' C42' N6' -3.0(4) . . . . ?
C33' C32' C42' C43' -58.8(4) . . . . ?
C10' C32' C42' C43' 173.6(3) . . . . ?
N6' C42' C43' C44' -0.6(4) . . . . ?
C32' C42' C43' C44' -177.7(3) . . . . ?
N6' C42' C43' C49' 178.5(3) . . . . ?
C32' C42' C43' C49' 1.5(6) . . . . ?
C42' C43' C44' C45' 0.5(4) . . . . ?
C49' C43' C44' C45' -178.7(3) . . . . ?
C42' C43' C44' C50' -179.8(3) . . . . ?
C49' C43' C44' C50' 1.1(6) . . . . ?
C42' N6' C45' C44' -0.3(4) . . . . ?
C42' N6' C45' C46' -176.2(3) . . . . ?
C43' C44' C45' N6' -0.1(4) . . . . ?
C50' C44' C45' N6' -179.9(3) . . . . ?
C43' C44' C45' C46' 174.9(3) . . . . ?
C50' C44' C45' C46' -4.9(6) . . . . ?
C47' O8' C46' O7' 2.4(5) . . . . ?
C47' O8' C46' C45' -176.3(3) . . . . ?
N6' C45' C46' O7' 2.5(5) . . . . ?
C44' C45' C46' O7' -172.2(3) . . . . ?
N6' C45' C46' O8' -178.8(3) . . . . ?
C44' C45' C46' O8' 6.6(5) . . . . ?
C46' O8' C47' C48' 167.5(3) . . . . ?
C12 N1 C1 C2 3.5(4) . . . . ?
C12 N1 C1 C13 -176.7(3) . . . . ?
N1 C1 C2 C3 -4.6(5) . . . . ?
C13 C1 C2 C3 175.6(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C12 4.1(5) . . . . ?
C2 C3 C4 C5 -175.5(3) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C12 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 2.5(5) . . . . ?
C5 C6 C7 C11 -2.4(5) . . . . ?
C5 C6 C7 C8 175.3(3) . . . . ?
C11 C7 C8 C9 0.9(5) . . . . ?
C6 C7 C8 C9 -176.8(4) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C11 N2 C10 C9 1.4(5) . . . . ?
C11 N2 C10 C32 178.8(3) . . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?
C8 C9 C10 C32 -178.5(3) . . . . ?
C10 N2 C11 C7 -0.6(4) . . . . ?
C10 N2 C11 C12 177.9(3) . . . . ?
C8 C7 C11 N2 -0.5(5) . . . . ?
C6 C7 C11 N2 177.3(3) . . . . ?
C8 C7 C11 C12 -179.0(3) . . . . ?
C6 C7 C11 C12 -1.3(5) . . . . ?
C1 N1 C12 C4 1.5(4) . . . . ?
C1 N1 C12 C11 -179.6(3) . . . . ?
C3 C4 C12 N1 -5.2(5) . . . . ?
C5 C4 C12 N1 174.4(3) . . . . ?
C3 C4 C12 C11 175.8(3) . . . . ?
C5 C4 C12 C11 -4.6(4) . . . . ?
N2 C11 C12 N1 7.1(4) . . . . ?
C7 C11 C12 N1 -174.3(3) . . . . ?
N2 C11 C12 C4 -173.9(3) . . . . ?
C7 C11 C12 C4 4.6(4) . . . . ?
N1 C1 C13 C14 -111.0(3) . . . . ?
C2 C1 C13 C14 68.8(3) . . . . ?
N1 C1 C13 C23 19.9(4) . . . . ?
C2 C1 C13 C23 -160.4(3) . . . . ?
C17 N3 C14 C15 -0.9(4) . . . . ?
C17 N3 C14 C13 -174.5(3) . . . . ?
C23 C13 C14 N3 -56.3(4) . . . . ?
C1 C13 C14 N3 75.9(4) . . . . ?
C23 C13 C14 C15 131.6(4) . . . . ?
C1 C13 C14 C15 -96.3(4) . . . . ?
N3 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C16 172.7(3) . . . . ?
N3 C14 C15 C21 178.2(3) . . . . ?
C13 C14 C15 C21 -8.9(6) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C21 C15 C16 C17 -177.1(4) . . . . ?
C14 C15 C16 C22 -176.9(4) . . . . ?
C21 C15 C16 C22 4.7(7) . . . . ?
C14 N3 C17 C16 1.7(4) . . . . ?
C14 N3 C17 C18 -179.4(3) . . . . ?
C15 C16 C17 N3 -1.8(4) . . . . ?
C22 C16 C17 N3 176.3(4) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?
C22 C16 C17 C18 -2.5(7) . . . . ?
C19 O2 C18 O1 5.6(6) . . . . ?
C19 O2 C18 C17 -173.4(4) . . . . ?
N3 C17 C18 O1 173.0(4) . . . . ?
C16 C17 C18 O1 -8.4(7) . . . . ?
N3 C17 C18 O2 -8.0(5) . . . . ?
C16 C17 C18 O2 170.7(4) . . . . ?
C18 O2 C19 C20 81.0(5) . . . . ?
C26 N4 C23 C24 1.3(4) . . . . ?
C26 N4 C23 C13 178.9(3) . . . . ?
C14 C13 C23 N4 125.3(3) . . . . ?
C1 C13 C23 N4 -2.5(4) . . . . ?
C14 C13 C23 C24 -57.6(4) . . . . ?
C1 C13 C23 C24 174.6(3) . . . . ?
N4 C23 C24 C25 -1.2(4) . . . . ?
C13 C23 C24 C25 -178.6(3) . . . . ?
N4 C23 C24 C30 178.1(3) . . . . ?
C13 C23 C24 C30 0.7(6) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C30 C24 C25 C26 -178.7(3) . . . . ?
C23 C24 C25 C31 179.7(3) . . . . ?
C30 C24 C25 C31 0.4(6) . . . . ?
C23 N4 C26 C25 -0.8(4) . . . . ?
C23 N4 C26 C27 -176.6(3) . . . . ?
C24 C25 C26 N4 0.1(4) . . . . ?
C31 C25 C26 N4 -179.0(3) . . . . ?
C24 C25 C26 C27 174.8(3) . . . . ?
C31 C25 C26 C27 -4.3(6) . . . . ?
C28 O4 C27 O3 -2.3(5) . . . . ?
C28 O4 C27 C26 178.6(3) . . . . ?
N4 C26 C27 O3 4.6(5) . . . . ?
C25 C26 C27 O3 -169.6(3) . . . . ?
N4 C26 C27 O4 -176.3(3) . . . . ?
C25 C26 C27 O4 9.4(5) . . . . ?
C27 O4 C28 C29 160.5(4) . . . . ?
N2 C10 C32 C42 9.2(5) . . . . ?
C9 C10 C32 C42 -173.2(3) . . . . ?
N2 C10 C32 C33 -118.5(3) . . . . ?
C9 C10 C32 C33 59.0(4) . . . . ?
C36 N5 C33 C34 -0.9(4) . . . . ?
C36 N5 C33 C32 -176.2(3) . . . . ?
C42 C32 C33 N5 -59.0(4) . . . . ?
C10 C32 C33 N5 72.9(4) . . . . ?
C42 C32 C33 C34 126.9(4) . . . . ?
C10 C32 C33 C34 -101.3(4) . . . . ?
N5 C33 C34 C35 1.0(4) . . . . ?
C32 C33 C34 C35 175.7(4) . . . . ?
N5 C33 C34 C40 -179.9(4) . . . . ?
C32 C33 C34 C40 -5.2(7) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C40 C34 C35 C36 -179.9(4) . . . . ?
C33 C34 C35 C41 178.9(4) . . . . ?
C40 C34 C35 C41 -0.3(6) . . . . ?
C34 C35 C36 N5 0.2(4) . . . . ?
C41 C35 C36 N5 -179.4(4) . . . . ?
C34 C35 C36 C37 179.0(3) . . . . ?
C41 C35 C36 C37 -0.6(6) . . . . ?
C33 N5 C36 C35 0.4(4) . . . . ?
C33 N5 C36 C37 -178.5(3) . . . . ?
C38 O6 C37 O5 -2.7(5) . . . . ?
C38 O6 C37 C36 176.9(3) . . . . ?
C35 C36 C37 O5 -2.1(6) . . . . ?
N5 C36 C37 O5 176.6(3) . . . . ?
C35 C36 C37 O6 178.4(3) . . . . ?
N5 C36 C37 O6 -3.0(5) . . . . ?
C37 O6 C38 C39 176.1(3) . . . . ?
C45 N6 C42 C43 1.0(4) . . . . ?
C45 N6 C42 C32 177.9(3) . . . . ?
C33 C32 C42 N6 136.1(3) . . . . ?
C10 C32 C42 N6 10.4(5) . . . . ?
C33 C32 C42 C43 -47.7(5) . . . . ?
C10 C32 C42 C43 -173.4(3) . . . . ?
N6 C42 C43 C44 -1.0(4) . . . . ?
C32 C42 C43 C44 -177.7(3) . . . . ?
N6 C42 C43 C49 174.7(4) . . . . ?
C32 C42 C43 C49 -1.9(6) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C49 C43 C44 C45 -175.1(4) . . . . ?
C42 C43 C44 C50 -179.4(4) . . . . ?
C49 C43 C44 C50 4.8(7) . . . . ?
C42 N6 C45 C44 -0.6(4) . . . . ?
C42 N6 C45 C46 -176.5(3) . . . . ?
C43 C44 C45 N6 0.0(4) . . . . ?
C50 C44 C45 N6 -180.0(4) . . . . ?
C43 C44 C45 C46 174.8(4) . . . . ?
C50 C44 C45 C46 -5.2(7) . . . . ?
C47 O8 C46 O7 -0.8(5) . . . . ?
C47 O8 C46 C45 -179.7(3) . . . . ?
N6 C45 C46 O7 7.7(5) . . . . ?
C44 C45 C46 O7 -166.7(4) . . . . ?
N6 C45 C46 O8 -173.4(3) . . . . ?
C44 C45 C46 O8 12.1(6) . . . . ?
C46 O8 C47 C48 -167.0(5) . . . . ?
Cl2C Cl2B C1B Cl1B 105.9(7) . . . . ?
Cl2C Cl2B C1B Cl3B -34.2(10) . . . . ?
Cl2B Cl2C C1B Cl1B -84.6(8) . . . . ?
Cl2B Cl2C C1B Cl3B 154.4(8) . . . . ?
