#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118488.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_4118488
loop_
_publ_author_name
'Moira Ciardi'
'Francesca Tancini'
'Guzmán Gil-Ramírez'
'Eduardo C. Escudero Adán'
'Chiara Massera'
'Enrico Dalcanale'
'Pablo Ballester'
_publ_section_title
;
 Switching from Separated to Contact Ion-Pair Binding Modes with
 Diastereomeric Calix[4]pyrrole Bis-phosphonate Receptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13121
_journal_page_last               13132
_journal_paper_doi               10.1021/ja305684m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C67.5 H63.5 Cl3 N5.5 O7 P2'
_chemical_formula_weight         1232.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8803(6)
_cell_length_b                   22.8993(10)
_cell_length_c                   21.1979(9)
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.19
_cell_volume                     5992.2(5)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         17395
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+8.9334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                12977
_reflns_number_total             17395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305684m_si_011.cif
_cod_data_source_block           mo_2poio_1_05
_cod_original_formula_sum        'C67.50 H63.50 Cl3 N5.50 O7 P2'
_cod_database_code               4118488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.39328(5) 0.29787(3) 0.62782(3) 0.02288(14) Uani 1 1 d . . .
P2 P 1.22366(5) 0.17987(3) 0.90808(3) 0.02057(14) Uani 1 1 d . . .
O1 O 0.3353(3) 0.25129(16) 0.59010(17) 0.0199(7) Uani 0.60 1 d PU A 1
O2 O 0.4306(4) 0.28942(16) 0.70466(18) 0.0386(10) Uani 0.60 1 d P A 1
O3 O 0.5065(4) 0.3151(2) 0.6115(3) 0.0336(11) Uani 0.60 1 d P A 1
O1' O 0.3369(5) 0.2571(3) 0.5719(3) 0.0234(12) Uani 0.40 1 d PU A 2
O2' O 0.3748(5) 0.2766(3) 0.6959(3) 0.0330(14) Uani 0.40 1 d P A 2
O3' O 0.5115(5) 0.3060(3) 0.6398(3) 0.0245(13) Uani 0.40 1 d P A 2
O4 O 1.16466(15) 0.23338(8) 0.88302(9) 0.0254(4) Uani 1 1 d . B .
O5 O 1.16781(14) 0.13866(8) 0.94935(9) 0.0243(4) Uani 1 1 d . . .
O6 O 1.24394(14) 0.13765(8) 0.85267(9) 0.0237(4) Uani 1 1 d . A .
N1 N 0.67348(15) 0.04486(9) 0.79033(9) 0.0157(4) Uani 1 1 d . . .
H1N H 0.7015 0.0721 0.7708 0.019 Uiso 1 1 calc R . .
N2 N 0.57228(15) 0.09893(9) 0.64388(9) 0.0157(4) Uani 1 1 d . A .
H2N H 0.6249 0.1183 0.6717 0.019 Uiso 1 1 calc R . .
N3 N 0.80959(15) 0.08292(8) 0.61297(9) 0.0141(4) Uani 1 1 d . A .
H3N H 0.8001 0.0937 0.6508 0.017 Uiso 1 1 calc R . .
N4 N 0.91399(15) 0.03141(8) 0.76036(9) 0.0148(4) Uani 1 1 d . A .
H4N H 0.8981 0.0688 0.7597 0.018 Uiso 1 1 calc R . .
C1 C 0.85438(18) 0.00992(10) 0.86227(11) 0.0166(4) Uani 1 1 d . . .
C2 C 0.73221(19) 0.00817(10) 0.83901(11) 0.0175(4) Uani 1 1 d . . .
C3 C 0.6595(2) -0.02844(11) 0.85558(14) 0.0248(5) Uani 1 1 d . . .
H3 H 0.6767 -0.0588 0.8875 0.030 Uiso 1 1 calc R . .
C4 C 0.5541(2) -0.01289(12) 0.81656(14) 0.0258(5) Uani 1 1 d . . .
H4 H 0.4882 -0.0308 0.8178 0.031 Uiso 1 1 calc R . .
C5 C 0.56425(18) 0.03275(11) 0.77655(12) 0.0190(5) Uani 1 1 d . . .
C6 C 0.47983(18) 0.07063(11) 0.72994(12) 0.0180(4) Uani 1 1 d . . .
C7 C 0.49134(18) 0.06930(10) 0.66090(12) 0.0180(4) Uani 1 1 d . A .
C8 C 0.42809(19) 0.04346(12) 0.60467(13) 0.0236(5) Uani 1 1 d . . .
H8 H 0.3666 0.0195 0.6015 0.028 Uiso 1 1 calc R A .
C9 C 0.47092(19) 0.05892(11) 0.55179(12) 0.0218(5) Uani 1 1 d . . .
H9 H 0.4433 0.0470 0.5072 0.026 Uiso 1 1 calc R . .
C10 C 0.55952(17) 0.09414(10) 0.57724(11) 0.0165(4) Uani 1 1 d . . .
C11 C 0.63250(18) 0.12649(10) 0.54395(11) 0.0169(4) Uani 1 1 d . A .
C12 C 0.73743(18) 0.09327(10) 0.55227(11) 0.0163(4) Uani 1 1 d . . .
C13 C 0.7808(2) 0.06946(14) 0.50627(12) 0.0296(6) Uani 1 1 d . . .
H13 H 0.7491 0.0698 0.4599 0.036 Uiso 1 1 calc R . .
C14 C 0.8823(2) 0.04400(14) 0.54044(13) 0.0312(6) Uani 1 1 d . . .
H14 H 0.9299 0.0240 0.5209 0.037 Uiso 1 1 calc R A .
C15 C 0.89899(18) 0.05329(10) 0.60603(11) 0.0168(4) Uani 1 1 d . A .
C16 C 0.99428(17) 0.03732(10) 0.66412(11) 0.0155(4) Uani 1 1 d . . .
C17 C 0.95803(17) 0.00401(10) 0.71579(11) 0.0158(4) Uani 1 1 d . A .
C18 C 0.9673(2) -0.05412(11) 0.73252(13) 0.0217(5) Uani 1 1 d . . .
H18 H 0.9938 -0.0840 0.7102 0.026 Uiso 1 1 calc R A .
C19 C 0.9304(2) -0.06161(11) 0.78898(13) 0.0218(5) Uani 1 1 d . . .
H19 H 0.9281 -0.0974 0.8112 0.026 Uiso 1 1 calc R . .
C20 C 0.89857(18) -0.00799(10) 0.80576(11) 0.0167(4) Uani 1 1 d . . .
C21 C 0.89867(18) 0.07052(10) 0.88832(11) 0.0169(4) Uani 1 1 d . . .
C22 C 1.01113(19) 0.07984(11) 0.90405(11) 0.0187(5) Uani 1 1 d . . .
H22 H 1.0571 0.0500 0.8961 0.022 Uiso 1 1 calc R . .
C23 C 1.05448(19) 0.13235(11) 0.93101(11) 0.0206(5) Uani 1 1 d . . .
C24 C 0.9905(2) 0.17773(12) 0.94255(12) 0.0242(5) Uani 1 1 d . . .
H24 H 1.0219 0.2137 0.9608 0.029 Uiso 1 1 calc R . .
C25 C 0.8795(2) 0.16879(12) 0.92654(12) 0.0238(5) Uani 1 1 d . . .
H25 H 0.8338 0.1992 0.9335 0.029 Uiso 1 1 calc R A .
C26 C 0.8339(2) 0.11552(11) 0.90028(12) 0.0207(5) Uani 1 1 d . . .
H26 H 0.7579 0.1099 0.8905 0.025 Uiso 1 1 calc R . .
C27 C 0.48687(18) 0.13364(10) 0.75678(11) 0.0193(4) Uani 0.60 1 d PU A 1
C28 C 0.5314(5) 0.1439(2) 0.8245(2) 0.0184(9) Uani 0.60 1 d PU A 1
H28 H 0.5607 0.1122 0.8528 0.022 Uiso 0.60 1 calc PR A 1
C29 C 0.5336(4) 0.1997(3) 0.8508(3) 0.0217(9) Uani 0.60 1 d PU A 1
H29 H 0.5597 0.2051 0.8971 0.026 Uiso 0.60 1 calc PR A 1
C30 C 0.4982(4) 0.2472(2) 0.8105(3) 0.0212(9) Uani 0.60 1 d PU A 1
H30 H 0.4994 0.2853 0.8285 0.025 Uiso 0.60 1 calc PR A 1
C31 C 0.4610(4) 0.2383(2) 0.7433(3) 0.0209(8) Uani 0.60 1 d PU A 1
C32 C 0.4562(4) 0.1824(2) 0.7153(3) 0.0186(8) Uani 0.60 1 d PU A 1
H32 H 0.4325 0.1776 0.6689 0.022 Uiso 0.60 1 calc PR A 1
C27' C 0.48687(18) 0.13364(10) 0.75678(11) 0.0193(4) Uani 0.40 1 d PDU A 2
C28' C 0.5137(8) 0.1450(3) 0.8241(2) 0.0192(11) Uani 0.40 1 d PDU A 2
H28' H 0.5333 0.1139 0.8549 0.023 Uiso 0.40 1 calc PR A 2
C29' C 0.5114(7) 0.2024(3) 0.8461(3) 0.0214(11) Uani 0.40 1 d PDU A 2
H29' H 0.5381 0.2108 0.8917 0.026 Uiso 0.40 1 calc PR A 2
C30' C 0.4707(6) 0.2472(3) 0.8017(3) 0.0213(11) Uani 0.40 1 d PDU A 2
H30' H 0.4717 0.2866 0.8162 0.026 Uiso 0.40 1 calc PR A 2
C31' C 0.4286(6) 0.2329(2) 0.7360(3) 0.0212(10) Uani 0.40 1 d PDU A 2
C32' C 0.4310(6) 0.1765(2) 0.7132(3) 0.0197(11) Uani 0.40 1 d PDU A 2
H32' H 0.3953 0.1670 0.6687 0.024 Uiso 0.40 1 calc PR A 2
C33 C 0.65428(16) 0.18878(9) 0.57225(11) 0.0170(4) Uani 0.60 1 d PDU A 1
C34 C 0.5721(3) 0.22012(18) 0.5879(3) 0.0205(9) Uani 0.60 1 d PDU A 1
H34 H 0.5056 0.2017 0.5872 0.025 Uiso 0.60 1 calc PR A 1
C35 C 0.5892(3) 0.27918(17) 0.6047(3) 0.0211(9) Uani 0.60 1 d PDU A 1
C36 C 0.6936(3) 0.3023(2) 0.6240(4) 0.0214(8) Uani 0.60 1 d PDU A 1
H36 H 0.7080 0.3390 0.6456 0.026 Uiso 0.60 1 calc PR A 1
C37 C 0.7755(3) 0.27000(18) 0.6105(3) 0.0203(9) Uani 0.60 1 d PDU A 1
H37 H 0.8456 0.2867 0.6185 0.024 Uiso 0.60 1 calc PR A 1
C38 C 0.7572(3) 0.21377(18) 0.5857(3) 0.0185(9) Uani 0.60 1 d PDU A 1
H38 H 0.8150 0.1921 0.5777 0.022 Uiso 0.60 1 calc PR A 1
C33' C 0.65428(16) 0.18878(9) 0.57225(11) 0.0170(4) Uani 0.40 1 d PDU A 2
C34' C 0.5665(4) 0.2217(3) 0.5790(5) 0.0202(11) Uani 0.40 1 d PDU A 2
H34' H 0.4941 0.2094 0.5591 0.024 Uiso 0.40 1 calc PR A 2
C35' C 0.5888(5) 0.2732(3) 0.6162(4) 0.0203(11) Uani 0.40 1 d PDU A 2
C36' C 0.6830(5) 0.3044(3) 0.6189(6) 0.0214(10) Uani 0.40 1 d PDU A 2
H36' H 0.6902 0.3444 0.6313 0.026 Uiso 0.40 1 calc PR A 2
C37' C 0.7654(5) 0.2748(2) 0.6028(5) 0.0201(10) Uani 0.40 1 d PDU A 2
H37' H 0.8329 0.2938 0.6081 0.024 Uiso 0.40 1 calc PR A 2
C38' C 0.7521(4) 0.2181(3) 0.5791(5) 0.0177(10) Uani 0.40 1 d PDU A 2
H38' H 0.8096 0.1990 0.5674 0.021 Uiso 0.40 1 calc PR A 2
C39 C 1.05898(17) 0.09199(9) 0.69448(10) 0.0156(4) Uani 1 1 d D A .
C40 C 1.0659(2) 0.14004(11) 0.65563(12) 0.0252(5) Uani 1 1 d D . .
H40 H 1.0252 0.1406 0.6105 0.030 Uiso 1 1 calc R A .
C41 C 1.1320(2) 0.18742(12) 0.68235(12) 0.0309(6) Uani 1 1 d D A .
H41 H 1.1372 0.2195 0.6550 0.037 Uiso 1 1 calc R . .
C42 C 1.1903(2) 0.18821(11) 0.74846(12) 0.0276(6) Uani 1 1 d D . .
H42 H 1.2343 0.2207 0.7671 0.033 Uiso 1 1 calc R A .
C43 C 1.18218(18) 0.14024(10) 0.78639(11) 0.0197(5) Uani 1 1 d D A .
C44 C 1.11967(17) 0.09220(10) 0.76065(10) 0.0162(4) Uani 1 1 d D . .
H44 H 1.1179 0.0594 0.7878 0.019 Uiso 1 1 calc R A .
C45 C 0.33250(19) 0.36832(11) 0.62130(13) 0.0202(5) Uani 1 1 d . A .
C46 C 0.2976(2) 0.39172(12) 0.67210(13) 0.0242(5) Uani 1 1 d . . .
H46 H 0.3086 0.3708 0.7122 0.029 Uiso 1 1 calc R A .
C47 C 0.2465(2) 0.44576(13) 0.66428(15) 0.0308(6) Uani 1 1 d . A .
H47 H 0.2224 0.4617 0.6990 0.037 Uiso 1 1 calc R . .
C48 C 0.2305(2) 0.47648(12) 0.60618(16) 0.0301(6) Uani 1 1 d . . .
H48 H 0.1958 0.5135 0.6011 0.036 Uiso 1 1 calc R A .
C49 C 0.2651(2) 0.45324(13) 0.55546(16) 0.0335(6) Uani 1 1 d . A .
H49 H 0.2538 0.4741 0.5153 0.040 Uiso 1 1 calc R . .
C50 C 0.3163(2) 0.39944(13) 0.56330(14) 0.0310(6) Uani 1 1 d . . .
H50 H 0.3406 0.3837 0.5285 0.037 Uiso 1 1 calc R A .
C51 C 1.3545(4) 0.1889(2) 0.9622(4) 0.0282(8) Uani 0.70 1 d PDU B 1
C52 C 1.3943(3) 0.2457(2) 0.9695(3) 0.0314(8) Uani 0.70 1 d PDU B 1
H52 H 1.3504 0.2772 0.9479 0.038 Uiso 0.70 1 calc PR B 1
C53 C 1.5009(3) 0.2558(2) 1.0094(3) 0.0372(9) Uani 0.70 1 d PDU B 1
H53 H 1.5285 0.2944 1.0163 0.045 Uiso 0.70 1 calc PR B 1
C54 C 1.5647(3) 0.2091(2) 1.0386(2) 0.0420(10) Uani 0.70 1 d PDU B 1
H54 H 1.6372 0.2160 1.0644 0.050 Uiso 0.70 1 calc PR B 1
C55 C 1.5260(3) 0.1538(2) 1.0310(2) 0.0413(10) Uani 0.70 1 d PDU B 1
H55 H 1.5705 0.1225 1.0527 0.050 Uiso 0.70 1 calc PR B 1
C56 C 1.4214(3) 0.1425(2) 0.9918(3) 0.0360(10) Uani 0.70 1 d PDU B 1
H56 H 1.3955 0.1035 0.9851 0.043 Uiso 0.70 1 calc PR B 1
C51' C 1.3581(9) 0.1856(4) 0.9635(10) 0.0302(13) Uani 0.30 1 d PDU B 2
C52' C 1.4130(8) 0.2385(4) 0.9773(7) 0.0320(12) Uani 0.30 1 d PDU B 2
H52' H 1.3808 0.2736 0.9569 0.038 Uiso 0.30 1 calc PR B 2
C53' C 1.5178(8) 0.2390(4) 1.0224(6) 0.0348(13) Uani 0.30 1 d PDU B 2
H53' H 1.5585 0.2742 1.0308 0.042 Uiso 0.30 1 calc PR B 2
C54' C 1.5603(7) 0.1880(4) 1.0540(6) 0.0376(14) Uani 0.30 1 d PDU B 2
H54' H 1.6304 0.1886 1.0846 0.045 Uiso 0.30 1 calc PR B 2
C55' C 1.5047(7) 0.1371(4) 1.0425(5) 0.0368(14) Uani 0.30 1 d PDU B 2
H55' H 1.5367 0.1024 1.0642 0.044 Uiso 0.30 1 calc PR B 2
C56' C 1.4009(7) 0.1353(4) 0.9990(6) 0.0337(13) Uani 0.30 1 d PDU B 2
H56' H 1.3596 0.1003 0.9933 0.040 Uiso 0.30 1 calc PR B 2
C57 C 0.8950(2) -0.03370(11) 0.91946(12) 0.0218(5) Uani 1 1 d . . .
H57A H 0.8704 -0.0212 0.9570 0.033 Uiso 1 1 calc R A .
H57B H 0.9744 -0.0350 0.9325 0.033 Uiso 1 1 calc R . .
H57C H 0.8662 -0.0726 0.9052 0.033 Uiso 1 1 calc R . .
C58 C 0.36633(19) 0.04791(12) 0.72820(14) 0.0259(5) Uani 1 1 d . A .
H58A H 0.3110 0.0720 0.6981 0.039 Uiso 1 1 calc R . .
H58B H 0.3572 0.0499 0.7725 0.039 Uiso 1 1 calc R . .
H58C H 0.3586 0.0073 0.7129 0.039 Uiso 1 1 calc R . .
C59 C 0.5744(2) 0.13200(12) 0.46963(12) 0.0237(5) Uani 1 1 d . . .
H59A H 0.6192 0.1551 0.4485 0.036 Uiso 1 1 calc R A .
H59B H 0.5043 0.1513 0.4634 0.036 Uiso 1 1 calc R . .
H59C H 0.5629 0.0930 0.4498 0.036 Uiso 1 1 calc R . .
C60 C 1.07218(18) -0.00181(11) 0.63934(12) 0.0198(5) Uani 1 1 d . A .
H60A H 1.1330 -0.0137 0.6767 0.030 Uiso 1 1 calc R . .
H60B H 1.0997 0.0200 0.6077 0.030 Uiso 1 1 calc R . .
H60C H 1.0333 -0.0366 0.6179 0.030 Uiso 1 1 calc R . .
O1U O 0.77504(14) 0.14005(7) 0.73509(8) 0.0187(3) Uani 1 1 d . . .
C1U C 0.8031(2) 0.18995(11) 0.75512(11) 0.0200(5) Uani 1 1 d . . .
C2U C 0.73385(19) 0.22631(10) 0.77203(12) 0.0199(5) Uani 1 1 d . . .
H2U1 H 0.6647 0.2265 0.7373 0.030 Uiso 1 1 calc R . .
H2U2 H 0.7643 0.2658 0.7777 0.030 Uiso 1 1 calc R . .
H2U3 H 0.7220 0.2131 0.8134 0.030 Uiso 1 1 calc R . .
C3U C 0.9143(2) 0.21241(13) 0.76305(15) 0.0296(6) Uani 1 1 d . . .
H3U1 H 0.9647 0.1938 0.8013 0.044 Uiso 1 1 calc R . .
H3U2 H 0.9154 0.2548 0.7697 0.044 Uiso 1 1 calc R . .
H3U3 H 0.9360 0.2035 0.7234 0.044 Uiso 1 1 calc R . .
N1T N 0.1779(4) 0.65167(12) 0.1908(3) 0.105(2) Uani 1 1 d D . .
C1T C 0.1813(3) 0.60418(13) 0.1748(2) 0.0464(9) Uani 1 1 d D . .
C2T C 0.1864(2) 0.54473(12) 0.15477(15) 0.0316(6) Uani 1 1 d . . .
H2T1 H 0.2172 0.5204 0.1936 0.047 Uiso 1 1 calc R . .
H2T2 H 0.2323 0.5422 0.1251 0.047 Uiso 1 1 calc R . .
H2T3 H 0.1134 0.5309 0.1319 0.047 Uiso 1 1 calc R . .
C1S C 0.0951(3) 0.34805(16) 0.79661(17) 0.0402(7) Uani 1 1 d . . .
H1S1 H 0.0417 0.3749 0.8066 0.048 Uiso 1 1 calc R . .
H1S2 H 0.0910 0.3103 0.8185 0.048 Uiso 1 1 calc R . .
Cl1S Cl 0.06205(7) 0.33719(4) 0.71080(4) 0.04096(19) Uani 1 1 d D . .
Cl2S Cl 0.22580(8) 0.37741(5) 0.82794(4) 0.0527(2) Uani 1 1 d D . .
C1R C 1.2611(6) 0.6501(4) 0.9964(5) 0.0362(16) Uani 0.50 1 d PU . 1
H1R1 H 1.2863 0.6781 0.9684 0.043 Uiso 0.50 1 calc PR . 1
H1R2 H 1.1862 0.6385 0.9723 0.043 Uiso 0.50 1 calc PR . 1
Cl1R Cl 0.7584(2) 0.81569(10) 0.56605(11) 0.0645(6) Uani 0.50 1 d PDU . 1
Cl2R Cl 0.8423(2) 0.91070(12) 0.50787(12) 0.0881(9) Uani 0.50 1 d PDU . 1
N1V N 0.9581(8) 0.8591(4) 0.5825(4) 0.086(3) Uani 0.50 1 d PDU . 2
C1V C 0.9028(8) 0.8726(4) 0.5321(4) 0.083(3) Uani 0.50 1 d PDU . 2
C2V C 1.2764(13) 0.6343(7) 0.9985(9) 0.093(5) Uani 0.50 1 d PU . 2
H2U4 H 1.2367 0.6089 1.0208 0.140 Uiso 0.50 1 calc PR . 2
H2U5 H 1.2593 0.6231 0.9520 0.140 Uiso 0.50 1 calc PR . 2
H2U6 H 1.2552 0.6750 1.0018 0.140 Uiso 0.50 1 calc PR . 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'
P P 0.1023 0.0942 '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
O1 P1 O3' 122.9(3) . .
O1 P1 O1' 15.6(3) . .
O3' P1 O1' 116.7(3) . .
O1 P1 O2 116.7(2) . .
O3' P1 O2 81.0(3) . .
O1' P1 O2 131.9(3) . .
O1 P1 O2' 95.1(3) . .
O3' P1 O2' 107.1(3) . .
O1' P1 O2' 110.7(3) . .
O2 P1 O2' 27.3(2) . .
O1 P1 O3 114.9(2) . .
O3' P1 O3 22.2(2) . .
O1' P1 O3 103.8(3) . .
O2 P1 O3 102.8(3) . .
O2' P1 O3 129.2(3) . .
O1 P1 C45 119.38(17) . .
O3' P1 C45 107.9(3) . .
O1' P1 C45 113.2(2) . .
O2 P1 C45 100.92(16) . .
O2' P1 C45 99.8(2) . .
O3 P1 C45 99.41(18) . .
O4 P2 O5 115.33(11) . .
O4 P2 O6 114.67(11) . .
O5 P2 O6 103.85(11) . .
O4 P2 C51 116.18(17) . .
O5 P2 C51 102.2(3) . .
O6 P2 C51 102.9(3) . .
O4 P2 C51' 118.7(3) . .
O5 P2 C51' 100.7(6) . .
O6 P2 C51' 101.3(7) . .
C51 P2 C51' 2.5(4) . .
C31 O2 P1 130.7(3) . .
C35 O3 P1 129.5(4) . .
C31' O2' P1 127.1(5) . .
C35' O3' P1 130.7(5) . .
C23 O5 P2 120.34(16) . .
C43 O6 P2 122.99(16) . .
C2 N1 C5 110.15(19) . .
C7 N2 C10 110.59(19) . .
C12 N3 C15 110.28(18) . .
C20 N4 C17 110.48(19) . .
C2 C1 C20 108.96(18) . .
C2 C1 C21 112.69(19) . .
C20 C1 C21 109.95(19) . .
C2 C1 C57 109.14(19) . .
C20 C1 C57 108.95(19) . .
C21 C1 C57 107.08(18) . .
C3 C2 N1 107.1(2) . .
C3 C2 C1 131.0(2) . .
N1 C2 C1 121.8(2) . .
C2 C3 C4 107.8(2) . .
C5 C4 C3 107.9(2) . .
C4 C5 N1 107.0(2) . .
C4 C5 C6 131.3(2) . .
N1 C5 C6 121.4(2) . .
C7 C6 C5 111.65(19) . .
C7 C6 C58 108.9(2) . .
C5 C6 C58 108.7(2) . .
C7 C6 C27 111.3(2) . .
C5 C6 C27 109.80(19) . .
C58 C6 C27 106.23(19) . .
C8 C7 N2 107.0(2) . .
C8 C7 C6 130.7(2) . .
N2 C7 C6 122.3(2) . .
C7 C8 C9 108.0(2) . .
C10 C9 C8 107.5(2) . .
C9 C10 N2 106.9(2) . .
C9 C10 C11 131.1(2) . .
N2 C10 C11 121.9(2) . .
C12 C11 C10 110.52(19) . .
C12 C11 C33 111.20(18) . .
C10 C11 C33 109.77(18) . .
C12 C11 C59 108.40(19) . .
C10 C11 C59 109.26(19) . .
C33 C11 C59 107.61(19) . .
C13 C12 N3 107.1(2) . .
C13 C12 C11 130.5(2) . .
N3 C12 C11 122.46(19) . .
C12 C13 C14 107.6(2) . .
C15 C14 C13 108.1(2) . .
C14 C15 N3 107.0(2) . .
C14 C15 C16 130.4(2) . .
N3 C15 C16 122.6(2) . .
C17 C16 C15 111.37(18) . .
C17 C16 C39 110.44(17) . .
C15 C16 C39 111.09(19) . .
C17 C16 C60 108.55(19) . .
C15 C16 C60 108.54(18) . .
C39 C16 C60 106.69(18) . .
C18 C17 N4 106.6(2) . .
C18 C17 C16 130.8(2) . .
N4 C17 C16 122.5(2) . .
C17 C18 C19 108.0(2) . .
C20 C19 C18 107.9(2) . .
C19 C20 N4 107.0(2) . .
C19 C20 C1 130.6(2) . .
N4 C20 C1 122.4(2) . .
C26 C21 C22 118.3(2) . .
C26 C21 C1 123.5(2) . .
C22 C21 C1 118.2(2) . .
C23 C22 C21 119.9(2) . .
C22 C23 C24 122.3(2) . .
C22 C23 O5 118.0(2) . .
C24 C23 O5 119.7(2) . .
C25 C24 C23 117.9(2) . .
C24 C25 C26 120.8(2) . .
C21 C26 C25 120.8(2) . .
C28 C27 C32 117.7(4) . .
C28 C27 C6 119.8(3) . .
C32 C27 C6 122.4(3) . .
C29 C28 C27 121.3(4) . .
C30 C29 C28 120.7(5) . .
C29 C30 C31 118.6(5) . .
C30 C31 C32 122.0(4) . .
C30 C31 O2 115.5(4) . .
C32 C31 O2 122.4(4) . .
C31 C32 C27 119.3(4) . .
C30' C29' C28' 120.6(5) . .
C31' C30' C29' 118.0(4) . .
O2' C31' C30' 115.9(5) . .
O2' C31' C32' 121.6(5) . .
C30' C31' C32' 122.2(4) . .
C34 C33 C38 118.8(3) . .
C34 C33 C11 120.1(2) . .
C38 C33 C11 121.0(2) . .
C33 C34 C35 118.8(3) . .
O3 C35 C36 116.8(4) . .
O3 C35 C34 122.0(4) . .
C36 C35 C34 120.7(3) . .
C37 C36 C35 117.8(3) . .
C36 C37 C38 121.2(3) . .
C37 C38 C33 120.4(3) . .
C36' C35' C34' 119.3(5) . .
C36' C35' O3' 113.4(5) . .
C34' C35' O3' 125.5(5) . .
C37' C36' C35' 117.3(4) . .
C36' C37' C38' 121.7(4) . .
C40 C39 C44 118.6(2) . .
C40 C39 C16 120.91(19) . .
C44 C39 C16 120.23(19) . .
C39 C40 C41 120.6(2) . .
C42 C41 C40 120.7(2) . .
C43 C42 C41 117.9(2) . .
C44 C43 C42 122.4(2) . .
C44 C43 O6 117.5(2) . .
C42 C43 O6 120.0(2) . .
C43 C44 C39 119.7(2) . .
C50 C45 C46 119.4(2) . .
C50 C45 P1 119.1(2) . .
C46 C45 P1 121.5(2) . .
C45 C46 C47 119.9(3) . .
C48 C47 C46 120.3(3) . .
C47 C48 C49 119.9(3) . .
C48 C49 C50 119.8(3) . .
C45 C50 C49 120.7(3) . .
C52 C51 C56 120.0(3) . .
C52 C51 P2 115.9(3) . .
C56 C51 P2 123.8(3) . .
C51 C52 C53 119.0(4) . .
C54 C53 C52 119.6(4) . .
C55 C54 C53 121.2(3) . .
C54 C55 C56 120.3(4) . .
C55 C56 C51 119.7(4) . .
C52' C51' C56' 120.3(6) . .
C52' C51' P2 122.6(6) . .
C56' C51' P2 116.6(6) . .
C51' C52' C53' 118.7(6) . .
C54' C53' C52' 119.4(6) . .
C55' C54' C53' 121.7(6) . .
C54' C55' C56' 120.2(6) . .
C55' C56' C51' 119.3(6) . .
O1U C1U C2U 120.9(2) . .
O1U C1U C3U 122.4(2) . .
C2U C1U C3U 116.6(2) . .
N1T C1T C2T 179.5(5) . .
Cl2S C1S Cl1S 111.53(18) . .
Cl1R C1R Cl2R 114.7(5) 4_676 4_676
N1V C1V C2V 132.6(14) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.412(4) .
P1 O3' 1.482(7) .
P1 O1' 1.521(6) .
P1 O2 1.573(4) .
P1 O2' 1.604(6) .
P1 O3 1.640(4) .
P1 C45 1.781(2) .
P2 O4 1.460(2) .
P2 O5 1.592(2) .
P2 O6 1.5994(19) .
P2 C51 1.759(4) .
P2 C51' 1.799(7) .
O2 C31 1.418(6) .
O3 C35 1.385(6) .
O2' C31' 1.367(8) .
O3' C35' 1.445(8) .
O5 C23 1.407(3) .
O6 C43 1.404(3) .
N1 C2 1.377(3) .
N1 C5 1.381(3) .
N2 C7 1.376(3) .
N2 C10 1.379(3) .
N3 C12 1.376(3) .
N3 C15 1.380(3) .
N4 C20 1.374(3) .
N4 C17 1.383(3) .
C1 C2 1.509(3) .
C1 C20 1.522(3) .
C1 C21 1.541(3) .
C1 C57 1.542(3) .
C2 C3 1.375(3) .
C3 C4 1.418(4) .
C4 C5 1.376(4) .
C5 C6 1.516(3) .
C6 C7 1.513(3) .
C6 C58 1.542(3) .
C6 C27 1.544(3) .
C7 C8 1.371(3) .
C8 C9 1.428(4) .
C9 C10 1.376(3) .
C10 C11 1.519(3) .
C11 C12 1.517(3) .
C11 C33 1.542(3) .
C11 C59 1.544(3) .
C12 C13 1.368(3) .
C13 C14 1.425(3) .
C14 C15 1.362(3) .
C15 C16 1.514(3) .
C16 C17 1.514(3) .
C16 C39 1.539(3) .
C16 C60 1.545(3) .
C17 C18 1.374(3) .
C18 C19 1.419(4) .
C19 C20 1.373(3) .
C21 C26 1.394(3) .
C21 C22 1.407(3) .
C22 C23 1.379(3) .
C23 C24 1.391(4) .
C24 C25 1.388(4) .
C25 C26 1.398(4) .
C27 C28 1.405(6) .
C27 C32 1.407(6) .
C28 C29 1.390(7) .
C29 C30 1.378(7) .
C30 C31 1.382(7) .
C31 C32 1.404(7) .
C28' C29' 1.398(5) .
C29' C30' 1.390(4) .
C30' C31' 1.382(4) .
C31' C32' 1.383(4) .
C33 C34 1.396(3) .
C33 C38 1.396(3) .
C34 C35 1.400(4) .
C35 C36 1.393(4) .
C36 C37 1.382(4) .
C37 C38 1.386(4) .
C34' C35' 1.403(4) .
C35' C36' 1.394(4) .
C36' C37' 1.383(4) .
C37' C38' 1.385(4) .
C39 C40 1.392(3) .
C39 C44 1.397(3) .
C40 C41 1.396(3) .
C41 C42 1.388(3) .
C42 C43 1.383(3) .
C43 C44 1.380(3) .
C45 C50 1.384(4) .
C45 C46 1.388(4) .
C46 C47 1.389(4) .
C47 C48 1.382(4) .
C48 C49 1.383(4) .
C49 C50 1.385(4) .
C51 C52 1.390(5) .
C51 C56 1.398(5) .
C52 C53 1.411(5) .
C53 C54 1.382(7) .
C54 C55 1.355(7) .
C55 C56 1.390(5) .
C51' C52' 1.391(6) .
C51' C56' 1.400(6) .
C52' C53' 1.413(6) .
C53' C54' 1.380(8) .
C54' C55' 1.354(8) .
C55' C56' 1.391(6) .
O1U C1U 1.236(3) .
C1U C2U 1.341(3) .
C1U C3U 1.485(4) .
N1T C1T 1.144(4) .
C1T C2T 1.433(4) .
C1S Cl2S 1.757(3) .
C1S Cl1S 1.763(3) .
C1R Cl1R 1.680(9) 4_676
C1R Cl2R 1.717(8) 4_676
Cl1R C1R 1.680(9) 4_575
Cl2R C1R 1.717(9) 4_575
N1V C1V 1.144(4) .
C1V C2V 1.588(18) 4_575
C2V C1V 1.588(18) 4_676
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
O1 P1 O2 C31 31.9(6)
O3' P1 O2 C31 -90.4(6)
O1' P1 O2 C31 27.5(7)
O2' P1 O2 C31 72.7(7)
O3 P1 O2 C31 -94.7(6)
C45 P1 O2 C31 163.0(5)
O1 P1 O3 C35 -47.1(6)
O3' P1 O3 C35 69.5(10)
O1' P1 O3 C35 -58.9(6)
O2 P1 O3 C35 80.6(5)
O2' P1 O3 C35 73.2(6)
C45 P1 O3 C35 -175.8(5)
O1 P1 O2' C31' 78.2(7)
O3' P1 O2' C31' -48.5(7)
O1' P1 O2' C31' 79.7(7)
O2 P1 O2' C31' -65.9(7)
O3 P1 O2' C31' -50.0(8)
C45 P1 O2' C31' -160.8(6)
O1 P1 O3' C35' 2.7(9)
O1' P1 O3' C35' -13.9(9)
O2 P1 O3' C35' 118.7(7)
O2' P1 O3' C35' 110.8(7)
O3 P1 O3' C35' -72.3(10)
C45 P1 O3' C35' -142.6(7)
O4 P2 O5 C23 37.1(2)
O6 P2 O5 C23 -89.19(19)
C51 P2 O5 C23 164.1(3)
C51' P2 O5 C23 166.2(6)
O4 P2 O6 C43 -20.4(2)
O5 P2 O6 C43 106.33(19)
C51 P2 O6 C43 -147.5(3)
C51' P2 O6 C43 -149.5(5)
C5 N1 C2 C3 1.1(3)
C5 N1 C2 C1 177.6(2)
C20 C1 C2 C3 111.2(3)
C21 C1 C2 C3 -126.4(3)
C57 C1 C2 C3 -7.6(4)
C20 C1 C2 N1 -64.4(3)
C21 C1 C2 N1 58.0(3)
C57 C1 C2 N1 176.8(2)
N1 C2 C3 C4 -0.8(3)
C1 C2 C3 C4 -176.9(2)
C2 C3 C4 C5 0.3(3)
C3 C4 C5 N1 0.3(3)
C3 C4 C5 C6 -173.3(3)
C2 N1 C5 C4 -0.9(3)
C2 N1 C5 C6 173.6(2)
C4 C5 C6 C7 -124.0(3)
N1 C5 C6 C7 63.1(3)
C4 C5 C6 C58 -3.8(4)
N1 C5 C6 C58 -176.7(2)
C4 C5 C6 C27 112.0(3)
N1 C5 C6 C27 -60.9(3)
C10 N2 C7 C8 2.1(3)
C10 N2 C7 C6 -175.4(2)
C5 C6 C7 C8 107.9(3)
C58 C6 C7 C8 -12.2(4)
C27 C6 C7 C8 -129.0(3)
C5 C6 C7 N2 -75.2(3)
C58 C6 C7 N2 164.7(2)
C27 C6 C7 N2 47.9(3)
N2 C7 C8 C9 -1.2(3)
C6 C7 C8 C9 176.1(2)
C7 C8 C9 C10 -0.2(3)
C8 C9 C10 N2 1.4(3)
C8 C9 C10 C11 -175.7(2)
C7 N2 C10 C9 -2.2(3)
C7 N2 C10 C11 175.2(2)
C9 C10 C11 C12 -100.9(3)
N2 C10 C11 C12 82.3(3)
C9 C10 C11 C33 136.1(3)
N2 C10 C11 C33 -40.7(3)
C9 C10 C11 C59 18.3(3)
N2 C10 C11 C59 -158.5(2)
C15 N3 C12 C13 0.6(3)
C15 N3 C12 C11 -178.4(2)
C10 C11 C12 C13 118.7(3)
C33 C11 C12 C13 -119.1(3)
C59 C11 C12 C13 -1.0(4)
C10 C11 C12 N3 -62.6(3)
C33 C11 C12 N3 59.6(3)
C59 C11 C12 N3 177.7(2)
N3 C12 C13 C14 0.0(3)
C11 C12 C13 C14 178.9(3)
C12 C13 C14 C15 -0.6(4)
C13 C14 C15 N3 1.0(3)
C13 C14 C15 C16 -177.9(3)
C12 N3 C15 C14 -1.0(3)
C12 N3 C15 C16 178.0(2)
C14 C15 C16 C17 -127.6(3)
N3 C15 C16 C17 53.6(3)
C14 C15 C16 C39 108.9(3)
N3 C15 C16 C39 -69.9(3)
C14 C15 C16 C60 -8.1(4)
N3 C15 C16 C60 173.1(2)
C20 N4 C17 C18 1.8(2)
C20 N4 C17 C16 -173.81(19)
C15 C16 C17 C18 106.2(3)
C39 C16 C17 C18 -129.9(3)
C60 C16 C17 C18 -13.3(3)
C15 C16 C17 N4 -79.4(3)
C39 C16 C17 N4 44.6(3)
C60 C16 C17 N4 161.21(19)
N4 C17 C18 C19 -1.3(3)
C16 C17 C18 C19 173.9(2)
C17 C18 C19 C20 0.3(3)
C18 C19 C20 N4 0.8(3)
C18 C19 C20 C1 -178.9(2)
C17 N4 C20 C19 -1.6(2)
C17 N4 C20 C1 178.07(19)
C2 C1 C20 C19 -93.2(3)
C21 C1 C20 C19 142.8(2)
C57 C1 C20 C19 25.7(3)
C2 C1 C20 N4 87.1(2)
C21 C1 C20 N4 -36.8(3)
C57 C1 C20 N4 -153.9(2)
C2 C1 C21 C26 10.9(3)
C20 C1 C21 C26 132.7(2)
C57 C1 C21 C26 -109.1(2)
C2 C1 C21 C22 -172.5(2)
C20 C1 C21 C22 -50.7(3)
C57 C1 C21 C22 67.5(3)
C26 C21 C22 C23 0.5(3)
C1 C21 C22 C23 -176.3(2)
C21 C22 C23 C24 -1.1(4)
C21 C22 C23 O5 176.6(2)
P2 O5 C23 C22 108.8(2)
P2 O5 C23 C24 -73.5(3)
C22 C23 C24 C25 0.6(4)
O5 C23 C24 C25 -177.1(2)
C23 C24 C25 C26 0.7(4)
C22 C21 C26 C25 0.7(3)
C1 C21 C26 C25 177.3(2)
C24 C25 C26 C21 -1.3(4)
C7 C6 C27 C28 -148.1(3)
C5 C6 C27 C28 -24.0(4)
C58 C6 C27 C28 93.5(4)
C7 C6 C27 C32 27.8(4)
C5 C6 C27 C32 152.0(3)
C58 C6 C27 C32 -90.6(3)
C32 C27 C28 C29 7.4(7)
C6 C27 C28 C29 -176.4(4)
C27 C28 C29 C30 -4.2(8)
C28 C29 C30 C31 -0.3(8)
C29 C30 C31 C32 1.4(7)
C29 C30 C31 O2 -177.3(5)
P1 O2 C31 C30 174.9(4)
P1 O2 C31 C32 -3.7(8)
C30 C31 C32 C27 2.0(7)
O2 C31 C32 C27 -179.4(4)
C28 C27 C32 C31 -6.3(6)
C6 C27 C32 C31 177.7(3)
C28' C29' C30' C31' 2.6(12)
P1 O2' C31' C30' 129.3(7)
P1 O2' C31' C32' -56.9(10)
C29' C30' C31' O2' 170.4(7)
C29' C30' C31' C32' -3.3(12)
C12 C11 C33 C34 -160.6(3)
C10 C11 C33 C34 -37.9(4)
C59 C11 C33 C34 80.9(4)
C12 C11 C33 C38 16.3(4)
C10 C11 C33 C38 138.9(4)
C59 C11 C33 C38 -102.3(4)
C38 C33 C34 C35 11.9(8)
C11 C33 C34 C35 -171.1(4)
P1 O3 C35 C36 -148.1(5)
P1 O3 C35 C34 23.5(9)
C33 C34 C35 O3 170.5(5)
C33 C34 C35 C36 -18.3(9)
O3 C35 C36 C37 -172.6(6)
C34 C35 C36 C37 15.7(10)
C35 C36 C37 C38 -7.2(10)
C36 C37 C38 C33 1.3(9)
C34 C33 C38 C37 -3.7(8)
C11 C33 C38 C37 179.4(4)
P1 O3' C35' C36' 159.3(8)
P1 O3' C35' C34' -5.4(13)
C34' C35' C36' C37' -19.9(15)
O3' C35' C36' C37' 174.4(8)
C35' C36' C37' C38' 5.8(15)
C17 C16 C39 C40 -155.5(2)
C15 C16 C39 C40 -31.4(3)
C60 C16 C39 C40 86.7(3)
C17 C16 C39 C44 30.1(3)
C15 C16 C39 C44 154.2(2)
C60 C16 C39 C44 -87.7(2)
C44 C39 C40 C41 -0.1(4)
C16 C39 C40 C41 -174.6(2)
C39 C40 C41 C42 -1.5(4)
C40 C41 C42 C43 1.2(4)
C41 C42 C43 C44 0.6(4)
C41 C42 C43 O6 176.7(2)
P2 O6 C43 C44 -115.6(2)
P2 O6 C43 C42 68.1(3)
C42 C43 C44 C39 -2.2(4)
O6 C43 C44 C39 -178.3(2)
C40 C39 C44 C43 1.8(3)
C16 C39 C44 C43 176.4(2)
O1 P1 C45 C50 -68.9(3)
O3' P1 C45 C50 77.8(3)
O1' P1 C45 C50 -52.9(4)
O2 P1 C45 C50 161.8(3)
O2' P1 C45 C50 -170.6(3)
O3 P1 C45 C50 56.7(3)
O1 P1 C45 C46 108.7(3)
O3' P1 C45 C46 -104.5(3)
O1' P1 C45 C46 124.8(3)
O2 P1 C45 C46 -20.6(3)
O2' P1 C45 C46 7.1(3)
O3 P1 C45 C46 -125.7(3)
C50 C45 C46 C47 0.3(4)
P1 C45 C46 C47 -177.4(2)
C45 C46 C47 C48 -0.2(4)
C46 C47 C48 C49 0.2(4)
C47 C48 C49 C50 -0.4(4)
C46 C45 C50 C49 -0.5(4)
P1 C45 C50 C49 177.2(2)
C48 C49 C50 C45 0.5(5)
O4 P2 C51 C52 -7.6(8)
O5 P2 C51 C52 -134.0(6)
O6 P2 C51 C52 118.5(6)
C51' P2 C51 C52 170(25)
O4 P2 C51 C56 178.7(6)
O5 P2 C51 C56 52.3(8)
O6 P2 C51 C56 -55.2(8)
C51' P2 C51 C56 -3(24)
C56 C51 C52 C53 -2.8(11)
P2 C51 C52 C53 -176.8(5)
C51 C52 C53 C54 2.2(9)
C52 C53 C54 C55 -1.9(8)
C53 C54 C55 C56 2.1(8)
C54 C55 C56 C51 -2.7(9)
C52 C51 C56 C55 3.1(11)
P2 C51 C56 C55 176.5(5)
O4 P2 C51' C52' -8(2)
O5 P2 C51' C52' -134.8(18)
O6 P2 C51' C52' 118.6(18)
C51 P2 C51' C52' -10(23)
O4 P2 C51' C56' 164.5(13)
O5 P2 C51' C56' 37.6(17)
O6 P2 C51' C56' -69.0(17)
C51 P2 C51' C56' 162(26)
C56' C51' C52' C53' 7(3)
P2 C51' C52' C53' 179.0(14)
C51' C52' C53' C54' -3(2)
C52' C53' C54' C55' 1(2)
C53' C54' C55' C56' -1(2)
C54' C55' C56' C51' 5(2)
C52' C51' C56' C55' -8(3)
P2 C51' C56' C55' 179.8(12)
