#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:36:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178955 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118481.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_4118481
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            'C67.88 H61.75 Cl4.75 N5 O6 P2'
_chemical_formula_weight         1273.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.914(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.560(5)
_cell_length_b                   29.302(4)
_cell_length_c                   29.361(5)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.13
_cell_measurement_theta_min      2.19
_cell_volume                     25417(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3130
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            126551
_diffrn_reflns_theta_full        19.09
_diffrn_reflns_theta_max         19.09
_diffrn_reflns_theta_min         0.98
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9808
_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    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             10604
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1722
_refine_ls_number_reflns         53887
_refine_ls_number_restraints     2493
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2647
_refine_ls_R_factor_gt           0.1782
_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)+(0.0217P)²+1102.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3986
_refine_ls_wR_factor_ref         0.4560
_reflns_number_gt                27386
_reflns_number_total             53887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305684m_si_004.cif
_cod_data_source_block           2poii_mepyrcl-05
_cod_original_cell_volume        25418(7)
_cod_database_code               4118481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N1A N 0.2202(4) -0.0856(3) 0.9895(4) 0.0382(16) Uani 1 1 d U . .
H1AA H 0.2154 -0.0559 0.9903 0.046 Uiso 1 1 calc R . .
C1A C 0.2195(5) -0.1167(4) 1.0316(5) 0.0381(15) Uani 1 1 d U . .
C2A C 0.2293(4) -0.1590(4) 1.0110(5) 0.0394(18) Uani 1 1 d U . .
H2AA H 0.2335 -0.1866 1.0277 0.047 Uiso 1 1 calc R . .
C3A C 0.2321(4) -0.1560(4) 0.9625(5) 0.0382(18) Uani 1 1 d U . .
H3AA H 0.2355 -0.1806 0.9419 0.046 Uiso 1 1 calc R . .
C4A C 0.2290(5) -0.1087(4) 0.9514(5) 0.0387(15) Uani 1 1 d U . .
C5A C 0.2292(5) -0.0878(4) 0.9054(5) 0.0387(14) Uani 1 1 d U . .
C6A C 0.2683(5) -0.0499(4) 0.9053(5) 0.0387(15) Uani 1 1 d U . .
C7A C 0.3050(5) -0.0496(5) 0.9368(5) 0.0408(19) Uani 1 1 d U . .
H7AA H 0.3071 -0.0714 0.9607 0.049 Uiso 1 1 calc R . .
C8A C 0.3367(5) -0.0181(4) 0.9325(5) 0.0421(19) Uani 1 1 d U . .
H8AA H 0.3616 -0.0185 0.9539 0.051 Uiso 1 1 calc R . .
C9A C 0.3364(5) 0.0156(4) 0.8989(5) 0.0419(19) Uani 1 1 d U . .
H9AA H 0.3593 0.0383 0.8977 0.050 Uiso 1 1 calc R . .
C10A C 0.2996(5) 0.0136(5) 0.8667(5) 0.0419(16) Uani 1 1 d U . .
C11A C 0.2649(5) -0.0207(4) 0.8695(5) 0.0404(18) Uani 1 1 d U . .
H11A H 0.2409 -0.0227 0.8473 0.048 Uiso 1 1 calc R . .
C12A C 0.2395(5) -0.1230(4) 0.8688(5) 0.045(3) Uani 1 1 d U . .
H12A H 0.2410 -0.1077 0.8391 0.068 Uiso 1 1 calc R . .
H12B H 0.2155 -0.1461 0.8674 0.068 Uiso 1 1 calc R . .
H12C H 0.2686 -0.1376 0.8762 0.068 Uiso 1 1 calc R . .
N2A N 0.1735(4) -0.0221(3) 0.9135(4) 0.0349(17) Uani 1 1 d U . .
H2AB H 0.1885 -0.0066 0.9349 0.042 Uiso 1 1 calc R . .
C13A C 0.1864(5) -0.0640(4) 0.8956(5) 0.0385(15) Uani 1 1 d U . .
C14A C 0.1512(5) -0.0768(4) 0.8641(5) 0.0393(18) Uani 1 1 d U . .
H14A H 0.1507 -0.1035 0.8457 0.047 Uiso 1 1 calc R . .
C15A C 0.1167(5) -0.0427(4) 0.8645(5) 0.0403(18) Uani 1 1 d U . .
H15A H 0.0881 -0.0431 0.8489 0.048 Uiso 1 1 calc R . .
C16A C 0.1341(5) -0.0094(4) 0.8924(5) 0.0360(15) Uani 1 1 d U . .
C17A C 0.1131(5) 0.0421(4) 0.9031(5) 0.0350(13) Uani 1 1 d U . .
C18A C 0.1485(4) 0.0740(5) 0.9014(5) 0.0338(15) Uani 1 1 d U . .
C19A C 0.1809(4) 0.0704(4) 0.8671(5) 0.0346(17) Uani 1 1 d U . .
H19A H 0.1831 0.0436 0.8492 0.042 Uiso 1 1 calc R . .
C20A C 0.2094(5) 0.1075(4) 0.8603(5) 0.0371(16) Uani 1 1 d U . .
C21A C 0.2128(5) 0.1451(5) 0.8864(5) 0.0389(18) Uani 1 1 d U . .
H21A H 0.2344 0.1681 0.8803 0.047 Uiso 1 1 calc R . .
C22A C 0.1835(4) 0.1498(4) 0.9231(5) 0.0369(19) Uani 1 1 d U . .
H22A H 0.1858 0.1748 0.9436 0.044 Uiso 1 1 calc R . .
C23A C 0.1486(4) 0.1134(4) 0.9279(5) 0.0333(18) Uani 1 1 d U . .
H23A H 0.1258 0.1173 0.9496 0.040 Uiso 1 1 calc R . .
C24A C 0.0765(4) 0.0480(4) 0.8682(5) 0.045(3) Uani 1 1 d U . .
H24A H 0.0619 0.0777 0.8723 0.068 Uiso 1 1 calc R . .
H24B H 0.0541 0.0236 0.8713 0.068 Uiso 1 1 calc R . .
H24C H 0.0891 0.0466 0.8378 0.068 Uiso 1 1 calc R . .
C25A C 0.3167(5) 0.1090(6) 0.7778(4) 0.0459(14) Uani 0.50 1 d PGDU A 1
C26A C 0.3027(5) 0.1462(5) 0.7515(6) 0.0481(14) Uani 0.50 1 d PGU A 1
H26A H 0.2821 0.1677 0.7632 0.058 Uiso 0.50 1 calc PR A 1
C27A C 0.3190(6) 0.1519(5) 0.7080(5) 0.0490(15) Uani 0.50 1 d PGU A 1
H27A H 0.3095 0.1773 0.6900 0.059 Uiso 0.50 1 calc PR A 1
C28A C 0.3493(6) 0.1204(6) 0.6908(4) 0.0499(16) Uani 0.50 1 d PGU A 1
H28A H 0.3604 0.1243 0.6611 0.060 Uiso 0.50 1 calc PR A 1
C29A C 0.3632(5) 0.0833(5) 0.7172(6) 0.0498(17) Uani 0.50 1 d PGU A 1
H29A H 0.3838 0.0617 0.7054 0.060 Uiso 0.50 1 calc PR A 1
C30A C 0.3469(6) 0.0775(5) 0.7607(5) 0.0492(16) Uani 0.50 1 d PGU A 1
H30A H 0.3564 0.0521 0.7787 0.059 Uiso 0.50 1 calc PR A 1
C25' C 0.3055(6) 0.1166(6) 0.7750(5) 0.0456(14) Uani 0.50 1 d PGU A 2
C26' C 0.3301(6) 0.1569(5) 0.7729(5) 0.0458(15) Uani 0.50 1 d PGU A 2
H26' H 0.3342 0.1754 0.7993 0.055 Uiso 0.50 1 calc PR A 2
C27' C 0.3489(6) 0.1702(5) 0.7322(6) 0.0474(16) Uani 0.50 1 d PGU A 2
H27' H 0.3657 0.1978 0.7308 0.057 Uiso 0.50 1 calc PR A 2
C28' C 0.3430(6) 0.1432(6) 0.6936(5) 0.0481(16) Uani 0.50 1 d PGU A 2
H28' H 0.3559 0.1523 0.6657 0.058 Uiso 0.50 1 calc PR A 2
C29' C 0.3184(6) 0.1029(6) 0.6956(5) 0.0484(15) Uani 0.50 1 d PGU A 2
H29' H 0.3144 0.0844 0.6692 0.058 Uiso 0.50 1 calc PR A 2
C30' C 0.2996(6) 0.0896(5) 0.7363(6) 0.0468(15) Uani 0.50 1 d PGU A 2
H30' H 0.2828 0.0621 0.7377 0.056 Uiso 0.50 1 calc PR A 2
N3A N 0.1188(4) 0.0339(3) 0.9894(4) 0.0323(16) Uani 1 1 d U . .
H3AC H 0.1483 0.0297 0.9901 0.039 Uiso 1 1 calc R . .
C31A C 0.0908(5) 0.0393(4) 0.9521(5) 0.0347(15) Uani 1 1 d U . .
C32A C 0.0482(5) 0.0416(4) 0.9624(5) 0.0364(17) Uani 1 1 d U . .
H32A H 0.0224 0.0422 0.9422 0.044 Uiso 1 1 calc R . .
C33A C 0.0495(5) 0.0429(4) 1.0121(5) 0.0356(17) Uani 1 1 d U . .
H33A H 0.0241 0.0477 1.0306 0.043 Uiso 1 1 calc R . .
C34A C 0.0901(5) 0.0365(4) 1.0269(5) 0.0324(15) Uani 1 1 d U . .
C35A C 0.1088(4) 0.0328(4) 1.0744(5) 0.0346(13) Uani 1 1 d U . .
C36A C 0.1446(5) 0.0683(4) 1.0854(5) 0.0362(15) Uani 1 1 d U . .
C37A C 0.1453(5) 0.1087(4) 1.0608(5) 0.0385(18) Uani 1 1 d U . .
H37A H 0.1230 0.1148 1.0375 0.046 Uiso 1 1 calc R . .
C38A C 0.1798(5) 0.1400(5) 1.0711(5) 0.0402(19) Uani 1 1 d U . .
H38A H 0.1810 0.1671 1.0535 0.048 Uiso 1 1 calc R . .
C39A C 0.2128(5) 0.1337(4) 1.1061(5) 0.0421(19) Uani 1 1 d U . .
H39A H 0.2371 0.1545 1.1111 0.051 Uiso 1 1 calc R . .
C40A C 0.2075(5) 0.0946(5) 1.1334(5) 0.0402(16) Uani 1 1 d U . .
C41A C 0.1743(4) 0.0639(5) 1.1222(5) 0.0389(18) Uani 1 1 d U . .
H41A H 0.1715 0.0377 1.1410 0.047 Uiso 1 1 calc R . .
C42A C 0.0703(4) 0.0436(4) 1.1076(5) 0.039(3) Uani 1 1 d U . .
H42A H 0.0812 0.0383 1.1391 0.058 Uiso 1 1 calc R . .
H42B H 0.0443 0.0238 1.1006 0.058 Uiso 1 1 calc R . .
H42C H 0.0611 0.0756 1.1041 0.058 Uiso 1 1 calc R . .
N4A N 0.1643(4) -0.0320(3) 1.0687(4) 0.0330(17) Uani 1 1 d U . .
H4AA H 0.1811 -0.0173 1.0493 0.040 Uiso 1 1 calc R . .
C43A C 0.1269(5) -0.0143(4) 1.0855(5) 0.0345(15) Uani 1 1 d U . .
C44A C 0.1083(5) -0.0494(4) 1.1091(5) 0.0387(18) Uani 1 1 d U . .
H44A H 0.0804 -0.0490 1.1242 0.046 Uiso 1 1 calc R . .
C45A C 0.1391(4) -0.0870(4) 1.1065(5) 0.0382(18) Uani 1 1 d U . .
H45A H 0.1341 -0.1163 1.1192 0.046 Uiso 1 1 calc R . .
C46A C 0.1747(5) -0.0756(4) 1.0843(5) 0.0343(15) Uani 1 1 d U . .
C47A C 0.2171(5) -0.0983(4) 1.0755(5) 0.0356(14) Uani 1 1 d U . .
C48A C 0.2559(5) -0.0691(4) 1.0886(5) 0.0344(15) Uani 1 1 d U . .
C49A C 0.2539(5) -0.0378(4) 1.1234(4) 0.0354(17) Uani 1 1 d U . .
H49A H 0.2270 -0.0359 1.1401 0.042 Uiso 1 1 calc R . .
C50A C 0.2908(5) -0.0079(4) 1.1355(5) 0.0355(16) Uani 1 1 d U . .
C51A C 0.3286(5) -0.0136(4) 1.1123(4) 0.0362(18) Uani 1 1 d U . .
H51A H 0.3545 0.0035 1.1219 0.043 Uiso 1 1 calc R . .
C52A C 0.3325(5) -0.0414(4) 1.0768(5) 0.0363(19) Uani 1 1 d U . .
H52A H 0.3588 -0.0404 1.0590 0.044 Uiso 1 1 calc R . .
C53A C 0.2975(4) -0.0722(4) 1.0660(5) 0.0357(18) Uani 1 1 d U . .
H53A H 0.3015 -0.0950 1.0435 0.043 Uiso 1 1 calc R . .
C54A C 0.2183(5) -0.1421(4) 1.1077(5) 0.043(3) Uani 1 1 d U . .
H54A H 0.1885 -0.1569 1.1065 0.064 Uiso 1 1 calc R . .
H54B H 0.2258 -0.1328 1.1391 0.064 Uiso 1 1 calc R . .
H54C H 0.2412 -0.1636 1.0973 0.064 Uiso 1 1 calc R . .
C55A C 0.3081(6) 0.0924(6) 1.2219(5) 0.0417(13) Uani 0.50 1 d PGU B 1
C56A C 0.3257(6) 0.0580(5) 1.2498(6) 0.0423(14) Uani 0.50 1 d PGU B 1
H56A H 0.3248 0.0272 1.2397 0.051 Uiso 0.50 1 calc PR B 1
C57A C 0.3445(6) 0.0686(5) 1.2925(6) 0.0428(15) Uani 0.50 1 d PGU B 1
H57A H 0.3565 0.0451 1.3116 0.051 Uiso 0.50 1 calc PR B 1
C58A C 0.3457(6) 0.1137(6) 1.3073(5) 0.0434(16) Uani 0.50 1 d PGU B 1
H58A H 0.3586 0.1209 1.3365 0.052 Uiso 0.50 1 calc PR B 1
C59A C 0.3281(6) 0.1481(5) 1.2794(6) 0.0434(16) Uani 0.50 1 d PGU B 1
H59A H 0.3290 0.1789 1.2895 0.052 Uiso 0.50 1 calc PR B 1
C60A C 0.3093(6) 0.1375(5) 1.2367(6) 0.0424(14) Uani 0.50 1 d PGU B 1
H60A H 0.2973 0.1610 1.2176 0.051 Uiso 0.50 1 calc PR B 1
C55' C 0.3130(6) 0.0909(6) 1.2215(6) 0.0417(13) Uani 0.50 1 d PGU B 2
C56' C 0.3121(6) 0.0657(5) 1.2616(7) 0.0424(14) Uani 0.50 1 d PGU B 2
H56' H 0.2977 0.0367 1.2618 0.051 Uiso 0.50 1 calc PR B 2
C57' C 0.3321(6) 0.0831(6) 1.3014(6) 0.0427(15) Uani 0.50 1 d PGU B 2
H57' H 0.3315 0.0659 1.3288 0.051 Uiso 0.50 1 calc PR B 2
C58' C 0.3531(6) 0.1255(6) 1.3012(6) 0.0437(16) Uani 0.50 1 d PGU B 2
H58' H 0.3668 0.1374 1.3284 0.052 Uiso 0.50 1 calc PR B 2
C59' C 0.3540(6) 0.1507(5) 1.2611(7) 0.0436(16) Uani 0.50 1 d PGU B 2
H59' H 0.3683 0.1797 1.2609 0.052 Uiso 0.50 1 calc PR B 2
C60' C 0.3339(6) 0.1333(6) 1.2212(6) 0.0430(15) Uani 0.50 1 d PGU B 2
H60' H 0.3346 0.1505 1.1938 0.052 Uiso 0.50 1 calc PR B 2
O1A O 0.2982(3) 0.0421(3) 0.8283(3) 0.0423(15) Uani 1 1 d U A .
O2A O 0.2381(3) 0.1031(3) 0.8237(3) 0.0390(14) Uani 1 1 d U A .
O3A O 0.3131(3) 0.1193(3) 0.8719(3) 0.050(2) Uani 1 1 d U A .
O4A O 0.2369(3) 0.0903(3) 1.1709(3) 0.0397(14) Uani 1 1 d U B .
O5A O 0.2857(3) 0.0203(3) 1.1726(3) 0.0392(14) Uani 1 1 d U B .
O6A O 0.3097(3) 0.0922(3) 1.1291(3) 0.043(2) Uani 1 1 d U B .
P1A P 0.29220(14) 0.09595(13) 0.82978(14) 0.0420(9) Uani 1 1 d DU . .
P2A P 0.28742(14) 0.07555(13) 1.16792(14) 0.0406(9) Uani 1 1 d U . .
N1B N 0.5848(4) 0.7818(3) 0.0042(4) 0.0383(16) Uani 1 1 d U . .
H1BA H 0.5551 0.7835 0.0012 0.046 Uiso 1 1 calc R . .
C1B C 0.6110(5) 0.7754(4) 0.0442(5) 0.0384(15) Uani 1 1 d U . .
C2B C 0.6540(5) 0.7746(4) 0.0314(5) 0.0387(18) Uani 1 1 d U . .
H2BA H 0.6794 0.7708 0.0518 0.046 Uiso 1 1 calc R . .
C3B C 0.6569(5) 0.7800(4) -0.0150(5) 0.0388(18) Uani 1 1 d U . .
H3BA H 0.6835 0.7802 -0.0322 0.047 Uiso 1 1 calc R . .
C4B C 0.6162(5) 0.7849(4) -0.0299(5) 0.0398(15) Uani 1 1 d U . .
C5B C 0.5955(5) 0.7917(4) -0.0810(5) 0.0380(13) Uani 1 1 d U . .
C6B C 0.5628(5) 0.7475(4) -0.0924(5) 0.0346(15) Uani 1 1 d U . .
C7B C 0.5723(4) 0.7085(4) -0.0700(5) 0.0333(18) Uani 1 1 d U . .
H7BA H 0.5959 0.7071 -0.0473 0.040 Uiso 1 1 calc R . .
C8B C 0.5463(4) 0.6701(4) -0.0813(4) 0.0336(19) Uani 1 1 d U . .
H8BA H 0.5516 0.6422 -0.0655 0.040 Uiso 1 1 calc R . .
C9B C 0.5137(5) 0.6724(4) -0.1145(4) 0.0349(19) Uani 1 1 d U . .
H9BA H 0.4976 0.6456 -0.1236 0.042 Uiso 1 1 calc R . .
C10B C 0.5035(5) 0.7144(4) -0.1358(5) 0.0334(16) Uani 1 1 d U . .
C11B C 0.5289(4) 0.7514(4) -0.1258(5) 0.0324(18) Uani 1 1 d U . .
H11B H 0.5237 0.7795 -0.1412 0.039 Uiso 1 1 calc R . .
C12B C 0.6365(4) 0.7873(4) -0.1132(5) 0.039(3) Uani 1 1 d U . .
H12D H 0.6306 0.8056 -0.1407 0.059 Uiso 1 1 calc R . .
H12E H 0.6405 0.7553 -0.1217 0.059 Uiso 1 1 calc R . .
H12F H 0.6641 0.7984 -0.0973 0.059 Uiso 1 1 calc R . .
N2B N 0.5272(4) 0.8414(3) -0.0741(4) 0.0388(17) Uani 1 1 d U . .
H2BB H 0.5136 0.8239 -0.0543 0.047 Uiso 1 1 calc R . .
C13B C 0.5688(5) 0.8322(4) -0.0903(5) 0.0400(16) Uani 1 1 d U . .
C14B C 0.5800(5) 0.8701(4) -0.1184(5) 0.0415(18) Uani 1 1 d U . .
H14B H 0.6082 0.8750 -0.1321 0.050 Uiso 1 1 calc R . .
C15B C 0.5406(4) 0.9001(4) -0.1224(5) 0.0410(18) Uani 1 1 d U . .
H15B H 0.5366 0.9265 -0.1408 0.049 Uiso 1 1 calc R . .
C16B C 0.5090(5) 0.8798(4) -0.0914(5) 0.0391(16) Uani 1 1 d U . .
C17B C 0.4624(5) 0.8973(4) -0.0811(5) 0.0379(14) Uani 1 1 d U . .
C18B C 0.4285(5) 0.8597(4) -0.0878(5) 0.0355(15) Uani 1 1 d U . .
C19B C 0.4311(5) 0.8271(4) -0.1242(5) 0.0362(18) Uani 1 1 d U . .
H19B H 0.4558 0.8284 -0.1439 0.043 Uiso 1 1 calc R . .
C20B C 0.3994(5) 0.7951(4) -0.1308(5) 0.0362(16) Uani 1 1 d U . .
C21B C 0.3586(5) 0.7942(4) -0.1081(5) 0.0400(19) Uani 1 1 d U . .
H21B H 0.3345 0.7741 -0.1163 0.048 Uiso 1 1 calc R . .
C22B C 0.3563(5) 0.8254(4) -0.0719(5) 0.0384(19) Uani 1 1 d U . .
H22B H 0.3307 0.8254 -0.0533 0.046 Uiso 1 1 calc R . .
C23B C 0.3895(5) 0.8550(4) -0.0636(5) 0.0361(19) Uani 1 1 d U . .
H23B H 0.3862 0.8750 -0.0385 0.043 Uiso 1 1 calc R . .
C24B C 0.4478(5) 0.9354(4) -0.1135(5) 0.047(3) Uani 1 1 d U . .
H24D H 0.4667 0.9624 -0.1076 0.071 Uiso 1 1 calc R . .
H24E H 0.4160 0.9431 -0.1087 0.071 Uiso 1 1 calc R . .
H24F H 0.4512 0.9253 -0.1450 0.071 Uiso 1 1 calc R . .
C25B C 0.4024(6) 0.6918(6) -0.2196(6) 0.0321(13) Uani 0.50 1 d PGU C 1
C26B C 0.4061(6) 0.7192(5) -0.2579(7) 0.0323(14) Uani 0.50 1 d PGU C 1
H26B H 0.4170 0.7495 -0.2549 0.039 Uiso 0.50 1 calc PR C 1
C27B C 0.3938(6) 0.7021(6) -0.3008(6) 0.0329(14) Uani 0.50 1 d PGU C 1
H27B H 0.3964 0.7208 -0.3270 0.040 Uiso 0.50 1 calc PR C 1
C28B C 0.3779(6) 0.6577(6) -0.3053(6) 0.0334(14) Uani 0.50 1 d PGU C 1
H28B H 0.3695 0.6460 -0.3345 0.040 Uiso 0.50 1 calc PR C 1
C29B C 0.3741(6) 0.6303(5) -0.2669(7) 0.0337(14) Uani 0.50 1 d PGU C 1
H29B H 0.3632 0.5999 -0.2700 0.040 Uiso 0.50 1 calc PR C 1
C30B C 0.3864(6) 0.6473(6) -0.2241(6) 0.0330(14) Uani 0.50 1 d PGU C 1
H30B H 0.3838 0.6286 -0.1979 0.040 Uiso 0.50 1 calc PR C 1
C25" C 0.4001(6) 0.6952(6) -0.2201(6) 0.0320(13) Uani 0.50 1 d PGU C 2
C26" C 0.4168(6) 0.7107(6) -0.2610(7) 0.0321(14) Uani 0.50 1 d PGU C 2
H26" H 0.4365 0.7363 -0.2612 0.038 Uiso 0.50 1 calc PR C 2
C27" C 0.4047(7) 0.6887(6) -0.3015(6) 0.0331(14) Uani 0.50 1 d PGU C 2
H27" H 0.4161 0.6993 -0.3295 0.040 Uiso 0.50 1 calc PR C 2
C28" C 0.3758(7) 0.6512(6) -0.3012(6) 0.0335(14) Uani 0.50 1 d PGU C 2
H28" H 0.3676 0.6362 -0.3289 0.040 Uiso 0.50 1 calc PR C 2
C29" C 0.3591(6) 0.6357(6) -0.2603(7) 0.0343(14) Uani 0.50 1 d PGU C 2
H29" H 0.3394 0.6101 -0.2601 0.041 Uiso 0.50 1 calc PR C 2
C30" C 0.3712(6) 0.6577(6) -0.2197(6) 0.0333(14) Uani 0.50 1 d PGU C 2
H30" H 0.3598 0.6471 -0.1918 0.040 Uiso 0.50 1 calc PR C 2
N3B N 0.4652(3) 0.8854(3) 0.0060(4) 0.0337(16) Uani 1 1 d U . .
H3BB H 0.4699 0.8559 0.0034 0.040 Uiso 1 1 calc R . .
C31B C 0.4604(5) 0.9140(4) -0.0312(5) 0.0374(15) Uani 1 1 d U . .
C32B C 0.4571(4) 0.9584(4) -0.0141(5) 0.0371(18) Uani 1 1 d U . .
H32B H 0.4550 0.9858 -0.0312 0.045 Uiso 1 1 calc R . .
C33B C 0.4574(4) 0.9540(4) 0.0331(5) 0.0362(18) Uani 1 1 d U . .
H33B H 0.4549 0.9785 0.0541 0.043 Uiso 1 1 calc R . .
C34B C 0.4621(5) 0.9056(4) 0.0453(5) 0.0368(15) Uani 1 1 d U . .
C35B C 0.4648(5) 0.8862(4) 0.0895(5) 0.0353(13) Uani 1 1 d U . .
C36B C 0.4314(5) 0.8457(4) 0.0948(5) 0.0386(15) Uani 1 1 d U . .
C37B C 0.4325(5) 0.8156(4) 0.1286(5) 0.0380(18) Uani 1 1 d U . .
H37B H 0.4565 0.8177 0.1508 0.046 Uiso 1 1 calc R . .
C38B C 0.4013(5) 0.7816(5) 0.1335(5) 0.0406(16) Uani 1 1 d U . .
C39B C 0.3599(5) 0.7829(5) 0.1047(5) 0.0438(19) Uani 1 1 d U . .
H39B H 0.3368 0.7607 0.1080 0.053 Uiso 1 1 calc R . .
C40B C 0.3553(5) 0.8180(4) 0.0719(5) 0.0429(19) Uani 1 1 d U . .
H40A H 0.3285 0.8201 0.0532 0.051 Uiso 1 1 calc R . .
C41B C 0.3880(5) 0.8477(5) 0.0672(5) 0.0403(19) Uani 1 1 d U . .
H41B H 0.3840 0.8714 0.0453 0.048 Uiso 1 1 calc R . .
C42B C 0.4532(4) 0.9226(4) 0.1265(5) 0.045(3) Uani 1 1 d U . .
H42D H 0.4747 0.9480 0.1252 0.067 Uiso 1 1 calc R . .
H42E H 0.4553 0.9085 0.1568 0.067 Uiso 1 1 calc R . .
H42F H 0.4224 0.9340 0.1206 0.067 Uiso 1 1 calc R . .
N4B N 0.5244(4) 0.8272(3) 0.0829(4) 0.0354(17) Uani 1 1 d U . .
H4BA H 0.5095 0.8128 0.0608 0.042 Uiso 1 1 calc R . .
C43B C 0.5098(5) 0.8658(4) 0.1044(5) 0.0368(15) Uani 1 1 d U . .
C44B C 0.5435(4) 0.8812(4) 0.1342(5) 0.0370(18) Uani 1 1 d U . .
H44B H 0.5433 0.9086 0.1516 0.044 Uiso 1 1 calc R . .
C45B C 0.5786(5) 0.8479(4) 0.1337(5) 0.0379(18) Uani 1 1 d U . .
H45B H 0.6058 0.8482 0.1519 0.045 Uiso 1 1 calc R . .
C46B C 0.5657(5) 0.8143(4) 0.1012(5) 0.0369(16) Uani 1 1 d U . .
C47B C 0.5873(5) 0.7685(4) 0.0916(5) 0.0365(14) Uani 1 1 d U . .
C48B C 0.5532(5) 0.7318(4) 0.0896(5) 0.0362(15) Uani 1 1 d U . .
C49B C 0.5244(4) 0.7305(4) 0.1260(5) 0.0358(17) Uani 1 1 d U . .
H49B H 0.5253 0.7545 0.1478 0.043 Uiso 1 1 calc R . .
C50B C 0.4947(5) 0.6951(4) 0.1308(5) 0.0370(15) Uani 1 1 d U . .
C51B C 0.4927(5) 0.6601(4) 0.0968(5) 0.0374(18) Uani 1 1 d U . .
H51B H 0.4707 0.6366 0.0983 0.045 Uiso 1 1 calc R . .
C52B C 0.5226(4) 0.6603(4) 0.0619(5) 0.0380(19) Uani 1 1 d U . .
H52B H 0.5216 0.6365 0.0400 0.046 Uiso 1 1 calc R . .
C53B C 0.5547(5) 0.6953(4) 0.0583(5) 0.0357(19) Uani 1 1 d U . .
H53B H 0.5768 0.6945 0.0355 0.043 Uiso 1 1 calc R . .
C54B C 0.6278(4) 0.7593(4) 0.1269(5) 0.039(3) Uani 1 1 d U . .
H54D H 0.6159 0.7554 0.1574 0.059 Uiso 1 1 calc R . .
H54E H 0.6487 0.7853 0.1269 0.059 Uiso 1 1 calc R . .
H54F H 0.6438 0.7316 0.1182 0.059 Uiso 1 1 calc R . .
C55B C 0.4017(7) 0.6781(7) 0.2218(6) 0.0419(13) Uani 0.50 1 d PGU D 1
C56B C 0.4353(6) 0.6617(7) 0.2517(7) 0.0435(14) Uani 0.50 1 d PGU D 1
H56B H 0.4660 0.6619 0.2431 0.052 Uiso 0.50 1 calc PR D 1
C57B C 0.4241(6) 0.6449(6) 0.2941(7) 0.0434(15) Uani 0.50 1 d PGU D 1
H57B H 0.4471 0.6337 0.3145 0.052 Uiso 0.50 1 calc PR D 1
C58B C 0.3792(6) 0.6446(7) 0.3067(6) 0.0431(16) Uani 0.50 1 d PGU D 1
H58B H 0.3715 0.6331 0.3357 0.052 Uiso 0.50 1 calc PR D 1
C59B C 0.3455(5) 0.6610(8) 0.2768(7) 0.0431(14) Uani 0.50 1 d PGU D 1
H59B H 0.3148 0.6608 0.2854 0.052 Uiso 0.50 1 calc PR D 1
C60B C 0.3568(6) 0.6778(8) 0.2344(7) 0.0425(14) Uani 0.50 1 d PGU D 1
H60B H 0.3338 0.6890 0.2140 0.051 Uiso 0.50 1 calc PR D 1
C55" C 0.3947(7) 0.6818(8) 0.2184(6) 0.0421(13) Uani 0.50 1 d PGU D 2
C56" C 0.4242(5) 0.6706(7) 0.2545(7) 0.0433(14) Uani 0.50 1 d PGU D 2
H56" H 0.4560 0.6715 0.2506 0.052 Uiso 0.50 1 calc PR D 2
C57" C 0.4073(6) 0.6581(6) 0.2963(6) 0.0433(15) Uani 0.50 1 d PGU D 2
H57" H 0.4274 0.6504 0.3210 0.052 Uiso 0.50 1 calc PR D 2
C58" C 0.3608(7) 0.6568(7) 0.3020(6) 0.0436(16) Uani 0.50 1 d PGU D 2
H58" H 0.3492 0.6483 0.3305 0.052 Uiso 0.50 1 calc PR D 2
C59" C 0.3313(5) 0.6681(8) 0.2659(7) 0.0434(15) Uani 0.50 1 d PGU D 2
H59" H 0.2995 0.6672 0.2697 0.052 Uiso 0.50 1 calc PR D 2
C60" C 0.3482(7) 0.6806(8) 0.2241(6) 0.0423(14) Uani 0.50 1 d PGU D 2
H60" H 0.3281 0.6882 0.1994 0.051 Uiso 0.50 1 calc PR D 2
O1B O 0.4725(3) 0.7188(3) -0.1724(3) 0.0335(14) Uani 1 1 d U C .
O2B O 0.4033(3) 0.7680(3) -0.1703(3) 0.0375(14) Uani 1 1 d U C .
O3B O 0.4036(3) 0.6930(3) -0.1271(3) 0.042(2) Uani 1 1 d U C .
O4B O 0.4059(3) 0.7544(3) 0.1709(3) 0.0424(15) Uani 1 1 d U D .
O5B O 0.4682(3) 0.6933(3) 0.1658(3) 0.0378(14) Uani 1 1 d U D .
O6B O 0.3867(3) 0.6816(3) 0.1252(3) 0.049(2) Uani 1 1 d U D .
P1B P 0.41945(14) 0.71570(12) -0.16668(13) 0.0361(9) Uani 1 1 d U . .
P2B P 0.41310(14) 0.69882(12) 0.16378(14) 0.0407(9) Uani 1 1 d U . .
N1D N 0.1015(4) 0.8308(4) 0.9973(4) 0.0463(19) Uani 1 1 d U . .
C1D C 0.0697(5) 0.8383(5) 1.0271(5) 0.049(2) Uani 1 1 d U . .
H1DA H 0.0586 0.8144 1.0455 0.059 Uiso 1 1 calc R . .
C2D C 0.0532(5) 0.8827(5) 1.0304(5) 0.049(2) Uani 1 1 d U . .
H2DA H 0.0303 0.8895 1.0513 0.058 Uiso 1 1 calc R . .
C3D C 0.0706(5) 0.9177(5) 1.0026(5) 0.047(2) Uani 1 1 d U . .
H3DA H 0.0580 0.9475 1.0037 0.057 Uiso 1 1 calc R . .
C4D C 0.1025(5) 0.9096(5) 0.9766(5) 0.048(2) Uani 1 1 d U . .
H4DA H 0.1156 0.9337 0.9598 0.057 Uiso 1 1 calc R . .
C5D C 0.1194(5) 0.8627(5) 0.9723(5) 0.050(2) Uani 1 1 d U . .
H5DA H 0.1427 0.8557 0.9519 0.060 Uiso 1 1 calc R . .
C6D C 0.1229(5) 0.7844(5) 0.9948(5) 0.058(3) Uani 1 1 d U . .
H6DA H 0.1346 0.7798 0.9643 0.087 Uiso 1 1 calc R . .
H6DB H 0.1003 0.7610 1.0009 0.087 Uiso 1 1 calc R . .
H6DC H 0.1479 0.7823 1.0175 0.087 Uiso 1 1 calc R . .
N1E N 0.1702(4) 0.3960(4) 0.0081(4) 0.0413(18) Uani 1 1 d U . .
C1E C 0.1382(5) 0.3859(5) 0.0340(5) 0.044(2) Uani 1 1 d U . .
H1EA H 0.1446 0.3667 0.0594 0.053 Uiso 1 1 calc R . .
C2E C 0.0925(5) 0.4022(5) 0.0265(5) 0.046(2) Uani 1 1 d U . .
H2EA H 0.0692 0.3964 0.0473 0.056 Uiso 1 1 calc R . .
C3E C 0.0853(5) 0.4264(5) -0.0122(5) 0.048(2) Uani 1 1 d U . .
H3EA H 0.0561 0.4381 -0.0202 0.058 Uiso 1 1 calc R . .
C4E C 0.1188(5) 0.4333(5) -0.0379(5) 0.049(2) Uani 1 1 d U . .
H4EA H 0.1126 0.4487 -0.0659 0.058 Uiso 1 1 calc R . .
C5E C 0.1622(5) 0.4207(5) -0.0290(5) 0.046(2) Uani 1 1 d U . .
H5EA H 0.1859 0.4291 -0.0485 0.055 Uiso 1 1 calc R . .
C6E C 0.2148(4) 0.3832(4) 0.0237(4) 0.039(3) Uani 1 1 d U . .
H6EA H 0.2340 0.3790 -0.0026 0.058 Uiso 1 1 calc R . .
H6EB H 0.2133 0.3546 0.0408 0.058 Uiso 1 1 calc R . .
H6EC H 0.2276 0.4072 0.0434 0.058 Uiso 1 1 calc R . .
Cl1A Cl 0.22498(12) 0.02285(11) 0.99919(11) 0.0345(10) Uani 1 1 d . . .
Cl1B Cl 0.47788(11) 0.77651(11) 0.99688(12) 0.0344(10) Uani 1 1 d . . .
C1P C 0.7274(10) 0.2844(8) 0.2554(6) 0.076(7) Uani 0.50 1 d PDU . .
H1P1 H 0.7444 0.3135 0.2557 0.092 Uiso 0.50 1 calc PR . .
H1P2 H 0.6949 0.2919 0.2573 0.092 Uiso 0.50 1 calc PR . .
Cl1P Cl 0.7360(3) 0.2566(3) 0.2034(3) 0.068(3) Uani 0.50 1 d PD . .
Cl2P Cl 0.7440(3) 0.2527(2) 0.3031(3) 0.064(3) Uani 0.50 1 d PD . .
C1R C 0.1639(4) 0.0353(5) 0.2510(6) 0.081(5) Uani 1 1 d DU . .
H1R1 H 0.1714 0.0605 0.2301 0.097 Uiso 1 1 calc R . .
H1R2 H 0.1607 0.0478 0.2821 0.097 Uiso 1 1 calc R . .
Cl1R Cl 0.1129(2) 0.0065(3) 0.2318(2) 0.165(3) Uani 1 1 d D . .
Cl2R Cl 0.20480(19) -0.00696(17) 0.25057(18) 0.0975(18) Uani 1 1 d D . .
C1T C 0.0366(6) 0.3283(5) 0.2468(8) 0.023(6) Uani 0.50 1 d PDU . .
H1T1 H 0.0527 0.3283 0.2178 0.028 Uiso 0.50 1 calc PR . .
H1T2 H 0.0592 0.3283 0.2725 0.028 Uiso 0.50 1 calc PR . .
Cl1T Cl 0.0000 0.2800(3) 0.2500 0.115(3) Uani 1 2 d SDU . .
Cl2T Cl 0.0000 0.3777(3) 0.2500 0.153(4) Uani 1 2 d SDU . .
C1S C 0.0000 0.8831(6) 0.2500 0.068(5) Uani 1 2 d SDU . .
H1SA H 0.0240 0.8640 0.2618 0.082 Uiso 0.50 1 d PR . .
H1SB H -0.0240 0.8640 0.2383 0.082 Uiso 0.50 1 d PR . .
Cl1S Cl 0.02138(19) 0.91844(17) 0.20633(16) 0.0979(18) Uani 1 1 d D . .
C1Q C 0.0000 0.9644(9) 0.7500 0.052(8) Uani 0.50 2 d SPDU . .
H1QA H 0.0260 0.9836 0.7468 0.062 Uiso 0.25 1 d PR . .
H1QB H -0.0260 0.9836 0.7532 0.062 Uiso 0.25 1 d PR . .
Cl1Q Cl 0.0080(3) 0.9302(3) 0.7989(3) 0.071(3) Uani 0.50 1 d PD . .
C1U C 0.4552(7) 0.9932(11) 0.7528(6) 0.072(2) Uani 0.50 1 d PD E 1
H1UA H 0.4808 1.0136 0.7457 0.087 Uiso 0.50 1 calc PR E 1
H1UB H 0.4674 0.9639 0.7646 0.087 Uiso 0.50 1 calc PR E 1
Cl1U Cl 0.4203(3) 0.9846(3) 0.7049(3) 0.072(2) Uani 0.50 1 d PD E 1
Cl2U Cl 0.4180(3) 1.0201(3) 0.7940(3) 0.072(2) Uani 0.50 1 d PD E 1
C1V C 0.5227(15) 0.8646(12) 0.775(3) 0.128(4) Uani 0.20 1 d PDU . 2
H1VB H 0.5485 0.8625 0.7564 0.153 Uiso 0.20 1 d PR . 2
H1VC H 0.5315 0.8628 0.8070 0.153 Uiso 0.20 1 d PR . 2
Cl1V Cl 0.4728(10) 0.8388(12) 0.7521(11) 0.128(4) Uani 0.20 1 d PDU . 2
Cl2V Cl 0.4880(11) 0.9119(9) 0.7556(14) 0.128(4) Uani 0.20 1 d PDU . 2
C1V' C 0.5000 0.8734(6) 0.7500 0.074(7) Uani 0.60 2 d SPDU . 1
H1VA H 0.5171 0.8858 0.7755 0.089 Uiso 0.30 1 d PR . 1
H1VD H 0.5109 0.8858 0.7221 0.089 Uiso 0.30 1 d PR . 1
Cl1' Cl 0.4408(4) 0.8807(6) 0.7566(6) 0.093(5) Uani 0.30 1 d PDU F 1
Cl2' Cl 0.5000 0.8131(3) 0.7500 0.088(4) Uani 0.30 1 d PD G 1
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
C4A N1A C1A 112.3(10) . .
C47A C1A C2A 138.4(13) . .
C47A C1A N1A 121.0(11) . .
C2A C1A N1A 99.7(11) . .
C1A C2A C3A 113.0(12) . .
C4A C3A C2A 106.4(12) . .
N1A C4A C3A 108.2(12) . .
N1A C4A C5A 123.8(11) . .
C3A C4A C5A 127.5(13) . .
C13A C5A C4A 110.2(12) . .
C13A C5A C12A 112.0(12) . .
C4A C5A C12A 111.6(11) . .
C13A C5A C6A 106.8(11) . .
C4A C5A C6A 108.2(11) . .
C12A C5A C6A 107.8(11) . .
C11A C6A C7A 122.9(14) . .
C11A C6A C5A 113.8(12) . .
C7A C6A C5A 123.1(12) . .
C8A C7A C6A 118.5(14) . .
C7A C8A C9A 124.8(14) . .
C8A C9A C10A 115.4(13) . .
O1A C10A C9A 120.8(13) . .
O1A C10A C11A 117.3(12) . .
C9A C10A C11A 121.6(13) . .
C6A C11A C10A 116.7(14) . .
C16A N2A C13A 108.1(11) . .
N2A C13A C14A 106.1(12) . .
N2A C13A C5A 126.1(12) . .
C14A C13A C5A 127.7(13) . .
C13A C14A C15A 108.4(12) . .
C16A C15A C14A 104.6(13) . .
N2A C16A C15A 112.4(12) . .
N2A C16A C17A 118.9(11) . .
C15A C16A C17A 128.7(13) . .
C18A C17A C24A 115.4(12) . .
C18A C17A C31A 113.1(12) . .
C24A C17A C31A 108.3(11) . .
C18A C17A C16A 108.3(11) . .
C24A C17A C16A 104.2(11) . .
C31A C17A C16A 106.8(10) . .
C23A C18A C17A 121.4(13) . .
C23A C18A C19A 118.0(13) . .
C17A C18A C19A 119.7(13) . .
C20A C19A C18A 118.0(13) . .
C21A C20A C19A 126.3(14) . .
C21A C20A O2A 118.6(12) . .
C19A C20A O2A 115.0(12) . .
C20A C21A C22A 118.6(13) . .
C21A C22A C23A 116.4(13) . .
C18A C23A C22A 122.0(13) . .
C26A C25A C30A 120.0 . .
C26A C25A P1A 122.2(10) . .
C30A C25A P1A 117.4(10) . .
C27A C26A C25A 120.0 . .
C28A C27A C26A 120.0 . .
C27A C28A C29A 120.0 . .
C30A C29A C28A 120.0 . .
C29A C30A C25A 120.0 . .
C26' C25' C30' 120.0 . .
C26' C25' P1A 117.5(10) . .
C30' C25' P1A 121.3(10) . .
C27' C26' C25' 120.0 . .
C28' C27' C26' 120.0 . .
C27' C28' C29' 120.0 . .
C30' C29' C28' 120.0 . .
C29' C30' C25' 120.0 . .
C31A N3A C34A 104.8(11) . .
C32A C31A N3A 112.7(13) . .
C32A C31A C17A 129.2(13) . .
N3A C31A C17A 118.1(12) . .
C31A C32A C33A 103.8(13) . .
C34A C33A C32A 109.1(13) . .
C33A C34A N3A 109.0(13) . .
C33A C34A C35A 130.1(14) . .
N3A C34A C35A 120.8(12) . .
C34A C35A C36A 112.8(11) . .
C34A C35A C43A 112.6(11) . .
C36A C35A C43A 110.0(11) . .
C34A C35A C42A 108.5(11) . .
C36A C35A C42A 104.3(11) . .
C43A C35A C42A 108.1(11) . .
C41A C36A C37A 118.1(13) . .
C41A C36A C35A 121.8(12) . .
C37A C36A C35A 119.8(13) . .
C36A C37A C38A 118.0(13) . .
C37A C38A C39A 123.8(13) . .
C38A C39A C40A 115.8(13) . .
C41A C40A O4A 123.9(13) . .
C41A C40A C39A 119.5(14) . .
O4A C40A C39A 116.6(12) . .
C40A C41A C36A 124.2(14) . .
C43A N4A C46A 114.4(11) . .
N4A C43A C44A 104.3(12) . .
N4A C43A C35A 124.6(12) . .
C44A C43A C35A 130.7(13) . .
C43A C44A C45A 106.6(13) . .
C46A C45A C44A 110.8(12) . .
C45A C46A N4A 103.2(12) . .
C45A C46A C47A 133.7(13) . .
N4A C46A C47A 123.2(12) . .
C1A C47A C46A 114.2(12) . .
C1A C47A C48A 113.6(12) . .
C46A C47A C48A 110.9(11) . .
C1A C47A C54A 103.6(11) . .
C46A C47A C54A 105.5(11) . .
C48A C47A C54A 108.2(11) . .
C49A C48A C53A 116.6(13) . .
C49A C48A C47A 122.0(13) . .
C53A C48A C47A 121.3(12) . .
C48A C49A C50A 122.7(13) . .
C51A C50A O5A 126.3(13) . .
C51A C50A C49A 116.0(13) . .
O5A C50A C49A 117.3(12) . .
C52A C51A C50A 124.9(14) . .
C51A C52A C53A 119.1(14) . .
C52A C53A C48A 119.9(13) . .
C56A C55A C60A 120.0 . .
C56A C55A P2A 116.2(11) . .
C60A C55A P2A 123.8(11) . .
C55A C56A C57A 120.0 . .
C58A C57A C56A 120.0 . .
C57A C58A C59A 120.0 . .
C60A C59A C58A 120.0 . .
C59A C60A C55A 120.0 . .
C56' C55' C60' 120.0 . .
C56' C55' P2A 126.5(10) . .
C60' C55' P2A 113.4(11) . .
C55' C56' C57' 120.0 . .
C56' C57' C58' 120.0 . .
C59' C58' C57' 120.0 . .
C60' C59' C58' 120.0 . .
C59' C60' C55' 120.0 . .
C10A O1A P1A 124.7(8) . .
C20A O2A P1A 123.5(9) . .
C40A O4A P2A 123.9(9) . .
C50A O5A P2A 121.6(8) . .
O3A P1A O1A 115.2(5) . .
O3A P1A O2A 113.8(5) . .
O1A P1A O2A 103.7(5) . .
O3A P1A C25A 116.1(7) . .
O1A P1A C25A 98.3(7) . .
O2A P1A C25A 108.2(7) . .
O3A P1A C25' 119.0(7) . .
O1A P1A C25' 106.6(7) . .
O2A P1A C25' 96.0(6) . .
C25A P1A C25' 13.2(8) . .
O6A P2A O4A 114.8(5) . .
O6A P2A O5A 115.2(5) . .
O4A P2A O5A 103.8(5) . .
O6A P2A C55A 118.2(7) . .
O4A P2A C55A 100.2(7) . .
O5A P2A C55A 102.5(7) . .
O6A P2A C55' 115.3(7) . .
O4A P2A C55' 105.0(7) . .
O5A P2A C55' 101.0(7) . .
C55A P2A C55' 4.8(9) . .
C4B N1B C1B 104.5(12) . .
C2B C1B N1B 105.7(13) . .
C2B C1B C47B 133.9(14) . .
N1B C1B C47B 120.3(12) . .
C1B C2B C3B 111.4(14) . .
C4B C3B C2B 105.3(14) . .
C3B C4B N1B 113.0(15) . .
C3B C4B C5B 131.1(14) . .
N1B C4B C5B 115.8(12) . .
C13B C5B C12B 112.4(12) . .
C13B C5B C4B 117.7(11) . .
C12B C5B C4B 105.9(11) . .
C13B C5B C6B 107.1(11) . .
C12B C5B C6B 106.0(10) . .
C4B C5B C6B 107.1(10) . .
C7B C6B C11B 123.6(13) . .
C7B C6B C5B 117.3(12) . .
C11B C6B C5B 119.0(12) . .
C6B C7B C8B 117.7(13) . .
C9B C8B C7B 120.3(13) . .
C8B C9B C10B 120.0(13) . .
C11B C10B O1B 116.2(12) . .
C11B C10B C9B 119.9(13) . .
O1B C10B C9B 123.2(12) . .
C10B C11B C6B 118.2(13) . .
C16B N2B C13B 112.9(11) . .
N2B C13B C14B 106.1(11) . .
N2B C13B C5B 126.2(13) . .
C14B C13B C5B 127.7(13) . .
C13B C14B C15B 108.3(12) . .
C16B C15B C14B 103.4(12) . .
N2B C16B C15B 108.8(12) . .
N2B C16B C17B 124.4(12) . .
C15B C16B C17B 126.7(12) . .
C18B C17B C16B 109.5(11) . .
C18B C17B C24B 106.4(12) . .
C16B C17B C24B 111.4(11) . .
C18B C17B C31B 108.2(11) . .
C16B C17B C31B 111.2(11) . .
C24B C17B C31B 110.0(11) . .
C23B C18B C19B 112.5(13) . .
C23B C18B C17B 124.8(13) . .
C19B C18B C17B 122.3(13) . .
C20B C19B C18B 121.3(14) . .
C19B C20B C21B 123.8(14) . .
C19B C20B O2B 115.9(13) . .
C21B C20B O2B 118.5(12) . .
C20B C21B C22B 114.4(13) . .
C23B C22B C21B 120.7(14) . .
C22B C23B C18B 126.5(14) . .
C26B C25B C30B 120.0 . .
C26B C25B P1B 117.1(10) . .
C30B C25B P1B 122.9(10) . .
C27B C26B C25B 120.0 . .
C26B C27B C28B 120.0 . .
C29B C28B C27B 120.0 . .
C28B C29B C30B 120.0 . .
C29B C30B C25B 120.0 . .
C26" C25" C30" 120.0 . .
C26" C25" P1B 123.0(11) . .
C30" C25" P1B 116.5(11) . .
C25" C26" C27" 120.0 . .
C26" C27" C28" 120.0 . .
C29" C28" C27" 120.0 . .
C28" C29" C30" 120.0 . .
C29" C30" C25" 120.0 . .
C34B N3B C31B 114.7(11) . .
N3B C31B C32B 106.7(12) . .
N3B C31B C17B 123.5(11) . .
C32B C31B C17B 129.7(13) . .
C33B C32B C31B 105.9(12) . .
C32B C33B C34B 109.1(12) . .
N3B C34B C35B 128.8(12) . .
N3B C34B C33B 103.4(12) . .
C35B C34B C33B 127.7(13) . .
C34B C35B C43B 116.5(12) . .
C34B C35B C36B 112.3(12) . .
C43B C35B C36B 103.1(11) . .
C34B C35B C42B 110.8(11) . .
C43B C35B C42B 106.3(11) . .
C36B C35B C42B 107.2(11) . .
C37B C36B C41B 115.5(13) . .
C37B C36B C35B 125.5(13) . .
C41B C36B C35B 117.0(12) . .
C36B C37B C38B 124.3(14) . .
O4B C38B C37B 117.6(13) . .
O4B C38B C39B 122.6(13) . .
C37B C38B C39B 118.3(13) . .
C40B C39B C38B 118.1(13) . .
C41B C40B C39B 120.0(15) . .
C40B C41B C36B 122.6(14) . .
C46B N4B C43B 109.6(11) . .
N4B C43B C44B 109.3(12) . .
N4B C43B C35B 118.8(12) . .
C44B C43B C35B 131.6(12) . .
C43B C44B C45B 106.2(12) . .
C46B C45B C44B 107.7(12) . .
N4B C46B C45B 106.9(11) . .
N4B C46B C47B 123.0(12) . .
C45B C46B C47B 129.6(13) . .
C48B C47B C46B 111.4(12) . .
C48B C47B C54B 113.8(11) . .
C46B C47B C54B 110.0(11) . .
C48B C47B C1B 112.1(12) . .
C46B C47B C1B 104.5(11) . .
C54B C47B C1B 104.4(11) . .
C49B C48B C53B 120.9(13) . .
C49B C48B C47B 115.0(13) . .
C53B C48B C47B 123.0(13) . .
C50B C49B C48B 120.6(14) . .
O5B C50B C49B 120.8(13) . .
O5B C50B C51B 120.2(12) . .
C49B C50B C51B 119.0(14) . .
C52B C51B C50B 120.1(13) . .
C51B C52B C53B 120.9(14) . .
C52B C53B C48B 118.0(13) . .
C56B C55B C60B 120.0 . .
C56B C55B P2B 123.1(11) . .
C60B C55B P2B 116.9(11) . .
C57B C56B C55B 120.0 . .
C56B C57B C58B 120.0 . .
C57B C58B C59B 120.0 . .
C60B C59B C58B 120.0 . .
C59B C60B C55B 120.0 . .
C56" C55" C60" 120.0 . .
C56" C55" P2B 123.4(12) . .
C60" C55" P2B 116.6(12) . .
C57" C56" C55" 120.0 . .
C56" C57" C58" 120.0 . .
C57" C58" C59" 120.0 . .
C60" C59" C58" 120.0 . .
C59" C60" C55" 120.0 . .
C10B O1B P1B 122.7(8) . .
C20B O2B P1B 120.9(8) . .
C38B O4B P2B 119.0(8) . .
C50B O5B P2B 126.0(9) . .
O3B P1B O1B 117.7(5) . .
O3B P1B O2B 113.0(5) . .
O1B P1B O2B 103.4(5) . .
O3B P1B C25" 117.4(8) . .
O1B P1B C25" 102.7(7) . .
O2B P1B C25" 100.4(7) . .
O3B P1B C25B 116.1(8) . .
O1B P1B C25B 100.7(7) . .
O2B P1B C25B 104.2(7) . .
C25" P1B C25B 3.9(10) . .
O6B P2B O5B 120.3(6) . .
O6B P2B O4B 111.9(5) . .
O5B P2B O4B 103.0(5) . .
O6B P2B C55" 115.8(9) . .
O5B P2B C55" 105.9(8) . .
O4B P2B C55" 96.7(8) . .
O6B P2B C55B 119.8(8) . .
O5B P2B C55B 98.4(8) . .
O4B P2B C55B 100.3(8) . .
C55" P2B C55B 7.6(12) . .
C5D N1D C1D 124.3(13) . .
C5D N1D C6D 115.9(12) . .
C1D N1D C6D 119.5(12) . .
N1D C1D C2D 117.2(14) . .
C1D C2D C3D 120.1(14) . .
C4D C3D C2D 120.5(15) . .
C3D C4D C5D 119.6(14) . .
N1D C5D C4D 118.2(14) . .
C1E N1E C5E 120.5(14) . .
C1E N1E C6E 116.4(12) . .
C5E N1E C6E 122.9(13) . .
N1E C1E C2E 123.0(14) . .
C3E C2E C1E 114.9(14) . .
C4E C3E C2E 118.4(15) . .
C3E C4E C5E 126.2(15) . .
N1E C5E C4E 116.7(14) . .
Cl2P C1P Cl1P 114.0(13) . .
Cl2R C1R Cl1R 103.9(8) . .
Cl1T C1T Cl2T 105.5(10) . .
C1T Cl1T C1T 75.1(11) 2 .
C1T Cl2T C1T 74.0(11) . 2
Cl1S C1S Cl1S 108.9(10) 2 .
Cl1Q C1Q Cl1Q 110.6(15) . 2_556
Cl1U C1U Cl2U 104.2(11) . .
Cl1V C1V Cl2V 101(7) 2_656 2_656
Cl1V C1V Cl1V 63(3) 2_656 .
Cl2V C1V Cl1V 90(3) 2_656 .
Cl1V C1V Cl2V 112(6) 2_656 .
Cl2V C1V Cl2V 26(2) 2_656 .
Cl1V C1V Cl2V 75.4(19) . .
Cl1V C1V C1V 63(5) 2_656 2_656
Cl2V C1V C1V 59(3) 2_656 2_656
Cl1V C1V C1V 34.2(17) . 2_656
Cl2V C1V C1V 52.6(17) . 2_656
C1V Cl1V Cl1V 79(3) 2_656 2_656
C1V Cl1V C1V 83(5) 2_656 .
Cl1V Cl1V C1V 38(3) 2_656 .
C1V Cl1V Cl2V 49(4) 2_656 .
Cl1V Cl1V Cl2V 78.5(11) 2_656 .
C1V Cl1V Cl2V 53.0(11) . .
C1V Cl1V Cl2V 43(3) 2_656 2_656
Cl1V Cl1V Cl2V 61.2(10) 2_656 2_656
C1V Cl1V Cl2V 43(2) . 2_656
Cl2V Cl1V Cl2V 18.7(14) . 2_656
Cl2V Cl2V C1V 86(4) 2_656 2_656
Cl2V Cl2V C1V 68(4) 2_656 .
C1V Cl2V C1V 69(4) 2_656 .
Cl2V Cl2V Cl1V 99.5(14) 2_656 .
C1V Cl2V Cl1V 30(3) 2_656 .
C1V Cl2V Cl1V 51.6(11) . .
Cl2V Cl2V Cl1V 61.8(12) 2_656 2_656
C1V Cl2V Cl1V 46.4(13) 2_656 2_656
C1V Cl2V Cl1V 25(3) . 2_656
Cl1V Cl2V Cl1V 40.3(15) . 2_656
Cl2' C1V' Cl1' 96.9(8) . .
Cl2' C1V' Cl1' 96.9(8) . 2_656
Cl1' C1V' Cl1' 166.2(17) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C4A 1.343(15) .
N1A C1A 1.537(16) .
C1A C47A 1.401(18) .
C1A C2A 1.414(17) .
C2A C3A 1.433(18) .
C3A C4A 1.426(16) .
C4A C5A 1.484(18) .
C5A C13A 1.464(18) .
C5A C12A 1.527(17) .
C5A C6A 1.604(18) .
C6A C11A 1.356(17) .
C6A C7A 1.402(17) .
C7A C8A 1.324(17) .
C8A C9A 1.397(17) .
C9A C10A 1.418(18) .
C10A O1A 1.404(15) .
C10A C11A 1.439(17) .
N2A C16A 1.354(15) .
N2A C13A 1.395(15) .
C13A C14A 1.419(17) .
C14A C15A 1.429(17) .
C15A C16A 1.364(17) .
C16A C17A 1.664(18) .
C17A C18A 1.404(17) .
C17A C24A 1.476(17) .
C17A C31A 1.607(19) .
C18A C23A 1.391(17) .
C18A C19A 1.417(17) .
C19A C20A 1.394(17) .
C20A C21A 1.344(17) .
C20A O2A 1.398(15) .
C21A C22A 1.410(18) .
C22A C23A 1.495(17) .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C25A P1A 1.752(12) .
C26A C27A 1.3900 .
C27A C28A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C25' C26' 1.3900 .
C25' C30' 1.3900 .
C25' P1A 1.776(14) .
C26' C27' 1.3900 .
C27' C28' 1.3900 .
C28' C29' 1.3900 .
C29' C30' 1.3900 .
N3A C31A 1.359(15) .
N3A C34A 1.414(15) .
C31A C32A 1.306(16) .
C32A C33A 1.460(18) .
C33A C34A 1.277(16) .
C34A C35A 1.486(18) .
C35A C36A 1.512(17) .
C35A C43A 1.512(17) .
C35A C42A 1.557(17) .
C36A C41A 1.373(17) .
C36A C37A 1.387(17) .
C37A C38A 1.396(17) .
C38A C39A 1.405(18) .
C39A C40A 1.409(17) .
C40A C41A 1.366(17) .
C40A O4A 1.387(15) .
N4A C43A 1.334(15) .
N4A C46A 1.388(15) .
C43A C44A 1.366(17) .
C44A C45A 1.433(17) .
C45A C46A 1.301(16) .
C46A C47A 1.449(17) .
C47A C48A 1.471(17) .
C47A C54A 1.592(17) .
C48A C49A 1.375(17) .
C48A C53A 1.420(17) .
C49A C50A 1.436(17) .
C50A C51A 1.337(17) .
C50A O5A 1.379(15) .
C51A C52A 1.333(16) .
C52A C53A 1.401(16) .
C55A C56A 1.3900 .
C55A C60A 1.3900 .
C55A P2A 1.750(15) .
C56A C57A 1.3900 .
C57A C58A 1.3900 .
C58A C59A 1.3900 .
C59A C60A 1.3900 .
C55' C56' 1.3900 .
C55' C60' 1.3900 .
C55' P2A 1.779(16) .
C56' C57' 1.3900 .
C57' C58' 1.3900 .
C58' C59' 1.3900 .
C59' C60' 1.3900 .
O1A P1A 1.589(9) .
O2A P1A 1.616(9) .
O3A P1A 1.525(9) .
O4A P2A 1.559(9) .
O5A P2A 1.626(9) .
O6A P2A 1.422(9) .
N1B C4B 1.389(16) .
N1B C1B 1.398(16) .
C1B C2B 1.339(16) .
C1B C47B 1.592(19) .
C2B C3B 1.377(18) .
C3B C4B 1.274(17) .
C4B C5B 1.613(19) .
C5B C13B 1.447(17) .
C5B C12B 1.568(17) .
C5B C6B 1.644(18) .
C6B C7B 1.342(16) .
C6B C11B 1.383(17) .
C7B C8B 1.396(16) .
C8B C9B 1.352(16) .
C9B C10B 1.409(17) .
C10B C11B 1.347(16) .
C10B O1B 1.393(15) .
N2B C16B 1.341(15) .
N2B C13B 1.360(15) .
C13B C14B 1.430(18) .
C14B C15B 1.460(17) .
C15B C16B 1.453(18) .
C16B C17B 1.510(17) .
C17B C18B 1.499(18) .
C17B C24B 1.520(17) .
C17B C31B 1.547(18) .
C18B C23B 1.380(17) .
C18B C19B 1.435(17) .
C19B C20B 1.337(17) .
C20B C21B 1.395(17) .
C20B O2B 1.414(15) .
C21B C22B 1.405(17) .
C22B C23B 1.326(17) .
C25B C26B 1.3900 .
C25B C30B 1.3900 .
C25B P1B 1.763(17) .
C26B C27B 1.3900 .
C27B C28B 1.3900 .
C28B C29B 1.3900 .
C29B C30B 1.3900 .
C25" C26" 1.3900 .
C25" C30" 1.3900 .
C25" P1B 1.758(17) .
C26" C27" 1.3900 .
C27" C28" 1.3900 .
C28" C29" 1.3900 .
C29" C30" 1.3900 .
N3B C34B 1.301(15) .
N3B C31B 1.380(15) .
C31B C32B 1.398(17) .
C32B C33B 1.392(17) .
C33B C34B 1.470(17) .
C34B C35B 1.416(18) .
C35B C43B 1.510(18) .
C35B C36B 1.555(18) .
C35B C42B 1.568(17) .
C36B C37B 1.329(17) .
C36B C41B 1.494(18) .
C37B C38B 1.366(17) .
C38B O4B 1.361(15) .
C38B C39B 1.465(18) .
C39B C40B 1.413(18) .
C40B C41B 1.312(17) .
N4B C46B 1.370(15) .
N4B C43B 1.372(15) .
C43B C44B 1.380(17) .
C44B C45B 1.425(16) .
C45B C46B 1.413(17) .
C46B C47B 1.517(17) .
C47B C48B 1.472(17) .
C47B C54B 1.580(17) .
C48B C49B 1.391(17) .
C48B C53B 1.410(17) .
C49B C50B 1.368(17) .
C50B O5B 1.314(15) .
C50B C51B 1.432(18) .
C51B C52B 1.375(17) .
C52B C53B 1.404(17) .
C55B C56B 1.3900 .
C55B C60B 1.3900 .
C55B P2B 1.850(17) .
C56B C57B 1.3900 .
C57B C58B 1.3900 .
C58B C59B 1.3900 .
C59B C60B 1.3900 .
C55" C56" 1.3900 .
C55" C60" 1.3900 .
C55" P2B 1.781(17) .
C56" C57" 1.3900 .
C57" C58" 1.3900 .
C58" C59" 1.3900 .
C59" C60" 1.3900 .
O1B P1B 1.585(9) .
O2B P1B 1.608(9) .
O3B P1B 1.432(9) .
O4B P2B 1.656(9) .
O5B P2B 1.637(9) .
O6B P2B 1.446(10) .
N1D C5D 1.312(16) .
N1D C1D 1.322(16) .
N1D C6D 1.503(16) .
C1D C2D 1.394(18) .
C2D C3D 1.417(18) .
C3D C4D 1.256(17) .
C4D C5D 1.470(18) .
N1E C1E 1.267(16) .
N1E C5E 1.322(16) .
N1E C6E 1.432(15) .
C1E C2E 1.443(17) .
C2E C3E 1.351(17) .
C3E C4E 1.281(18) .
C4E C5E 1.352(17) .
C1P Cl2P 1.738(16) .
C1P Cl1P 1.757(16) .
C1R Cl2R 1.731(12) .
C1R Cl1R 1.800(13) .
C1T Cl1T 1.787(14) .
C1T Cl2T 1.810(15) .
Cl1T C1T 1.787(14) 2
Cl2T C1T 1.811(15) 2
C1S Cl1S 1.780(11) 2
C1S Cl1S 1.780(11) .
C1Q Cl1Q 1.761(15) .
C1Q Cl1Q 1.761(15) 2_556
C1U Cl1U 1.735(16) .
C1U Cl2U 1.838(16) .
C1V Cl1V 1.12(8) 2_656
C1V Cl2V 1.68(6) 2_656
C1V Cl1V 1.775(19) .
C1V Cl2V 1.808(19) .
C1V C1V 1.97(11) 2_656
Cl1V C1V 1.12(8) 2_656
Cl1V Cl1V 1.62(6) 2_656
Cl1V Cl2V 2.19(4) .
Cl1V Cl2V 2.45(4) 2_656
Cl2V Cl2V 0.80(6) 2_656
Cl2V C1V 1.68(6) 2_656
Cl2V Cl1V 2.45(4) 2_656
C1V' Cl2' 1.766(17) .
C1V' Cl1' 1.781(13) .
C1V' Cl1' 1.781(13) 2_656
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_4
C4A N1A C1A C47A 171.3(13) . .
C4A N1A C1A C2A 0.4(14) . .
C47A C1A C2A C3A -172.3(17) . .
N1A C1A C2A C3A -4.2(15) . .
C1A C2A C3A C4A 6.4(16) . .
C1A N1A C4A C3A 3.4(15) . .
C1A N1A C4A C5A 176.5(12) . .
C2A C3A C4A N1A -5.8(15) . .
C2A C3A C4A C5A -178.5(14) . .
N1A C4A C5A C13A -54.0(18) . .
C3A C4A C5A C13A 117.7(15) . .
N1A C4A C5A C12A -179.1(13) . .
C3A C4A C5A C12A -7(2) . .
N1A C4A C5A C6A 62.5(17) . .
C3A C4A C5A C6A -125.8(14) . .
C13A C5A C6A C11A -45.9(16) . .
C4A C5A C6A C11A -164.5(12) . .
C12A C5A C6A C11A 74.6(14) . .
C13A C5A C6A C7A 139.8(14) . .
C4A C5A C6A C7A 21.1(18) . .
C12A C5A C6A C7A -99.7(15) . .
C11A C6A C7A C8A 3(2) . .
C5A C6A C7A C8A 176.8(12) . .
C6A C7A C8A C9A 1(2) . .
C7A C8A C9A C10A -2(2) . .
C8A C9A C10A O1A -172.5(11) . .
C8A C9A C10A C11A 1(2) . .
C7A C6A C11A C10A -4(2) . .
C5A C6A C11A C10A -178.6(11) . .
O1A C10A C11A C6A 175.9(12) . .
C9A C10A C11A C6A 2(2) . .
C16A N2A C13A C14A -2.7(15) . .
C16A N2A C13A C5A 173.2(13) . .
C4A C5A C13A N2A 75.4(17) . .
C12A C5A C13A N2A -159.7(13) . .
C6A C5A C13A N2A -42.0(18) . .
C4A C5A C13A C14A -109.6(16) . .
C12A C5A C13A C14A 15(2) . .
C6A C5A C13A C14A 133.1(14) . .
N2A C13A C14A C15A -1.8(15) . .
C5A C13A C14A C15A -177.6(13) . .
C13A C14A C15A C16A 5.5(16) . .
C13A N2A C16A C15A 6.6(16) . .
C13A N2A C16A C17A -173.8(11) . .
C14A C15A C16A N2A -7.5(16) . .
C14A C15A C16A C17A 173.0(12) . .
N2A C16A C17A C18A 45.3(16) . .
C15A C16A C17A C18A -135.2(15) . .
N2A C16A C17A C24A 168.7(12) . .
C15A C16A C17A C24A -11.8(19) . .
N2A C16A C17A C31A -76.8(15) . .
C15A C16A C17A C31A 102.7(16) . .
C24A C17A C18A C23A 94.0(16) . .
C31A C17A C18A C23A -31.5(18) . .
C16A C17A C18A C23A -149.7(12) . .
C24A C17A C18A C19A -75.2(17) . .
C31A C17A C18A C19A 159.3(12) . .
C16A C17A C18A C19A 41.1(17) . .
C23A C18A C19A C20A -3.1(19) . .
C17A C18A C19A C20A 166.5(12) . .
C18A C19A C20A C21A 8(2) . .
C18A C19A C20A O2A -175.4(11) . .
C19A C20A C21A C22A -4(2) . .
O2A C20A C21A C22A 179.4(11) . .
C20A C21A C22A C23A -4.0(19) . .
C17A C18A C23A C22A -173.7(12) . .
C19A C18A C23A C22A -4.3(19) . .
C21A C22A C23A C18A 8.0(19) . .
C30A C25A C26A C27A 0.0 . .
P1A C25A C26A C27A -171.9(12) . .
C25A C26A C27A C28A 0.0 . .
C26A C27A C28A C29A 0.0 . .
C27A C28A C29A C30A 0.0 . .
C28A C29A C30A C25A 0.0 . .
C26A C25A C30A C29A 0.0 . .
P1A C25A C30A C29A 172.2(12) . .
C30' C25' C26' C27' 0.0 . .
P1A C25' C26' C27' 167.7(12) . .
C25' C26' C27' C28' 0.0 . .
C26' C27' C28' C29' 0.0 . .
C27' C28' C29' C30' 0.0 . .
C28' C29' C30' C25' 0.0 . .
C26' C25' C30' C29' 0.0 . .
P1A C25' C30' C29' -167.2(12) . .
C34A N3A C31A C32A -4.7(14) . .
C34A N3A C31A C17A 175.3(10) . .
C18A C17A C31A C32A 129.2(15) . .
C24A C17A C31A C32A 0.0(19) . .
C16A C17A C31A C32A -111.7(15) . .
C18A C17A C31A N3A -50.8(16) . .
C24A C17A C31A N3A 180.0(11) . .
C16A C17A C31A N3A 68.3(14) . .
N3A C31A C32A C33A 6.9(14) . .
C17A C31A C32A C33A -173.0(12) . .
C31A C32A C33A C34A -6.9(15) . .
C32A C33A C34A N3A 4.2(15) . .
C32A C33A C34A C35A -177.2(12) . .
C31A N3A C34A C33A -0.1(14) . .
C31A N3A C34A C35A -178.8(11) . .
C33A C34A C35A C36A -121.3(16) . .
N3A C34A C35A C36A 57.1(16) . .
C33A C34A C35A C43A 113.5(16) . .
N3A C34A C35A C43A -68.1(15) . .
C33A C34A C35A C42A -6.2(19) . .
N3A C34A C35A C42A 172.2(10) . .
C34A C35A C36A C41A -162.5(13) . .
C43A C35A C36A C41A -35.8(18) . .
C42A C35A C36A C41A 80.0(15) . .
C34A C35A C36A C37A 23.8(18) . .
C43A C35A C36A C37A 150.5(13) . .
C42A C35A C36A C37A -93.7(14) . .
C41A C36A C37A C38A 8(2) . .
C35A C36A C37A C38A -178.1(12) . .
C36A C37A C38A C39A -2(2) . .
C37A C38A C39A C40A -5(2) . .
C38A C39A C40A C41A 6(2) . .
C38A C39A C40A O4A -173.6(12) . .
O4A C40A C41A C36A 179.1(12) . .
C39A C40A C41A C36A 0(2) . .
C37A C36A C41A C40A -7(2) . .
C35A C36A C41A C40A 179.3(13) . .
C46A N4A C43A C44A -7.3(15) . .
C46A N4A C43A C35A 179.0(12) . .
C34A C35A C43A N4A 70.7(17) . .
C36A C35A C43A N4A -56.1(17) . .
C42A C35A C43A N4A -169.4(12) . .
C34A C35A C43A C44A -101.1(17) . .
C36A C35A C43A C44A 132.1(15) . .
C42A C35A C43A C44A 19(2) . .
N4A C43A C44A C45A 3.2(15) . .
C35A C43A C44A C45A 176.2(14) . .
C43A C44A C45A C46A 2.0(17) . .
C44A C45A C46A N4A -6.0(16) . .
C44A C45A C46A C47A 173.3(14) . .
C43A N4A C46A C45A 8.6(15) . .
C43A N4A C46A C47A -170.8(13) . .
C2A C1A C47A C46A -126.7(18) . .
N1A C1A C47A C46A 66.9(16) . .
C2A C1A C47A C48A 104.7(19) . .
N1A C1A C47A C48A -61.7(17) . .
C2A C1A C47A C54A -13(2) . .
N1A C1A C47A C54A -178.9(11) . .
C45A C46A C47A C1A 102.7(19) . .
N4A C46A C47A C1A -78.1(16) . .
C45A C46A C47A C48A -127.3(17) . .
N4A C46A C47A C48A 51.9(17) . .
C45A C46A C47A C54A -10(2) . .
N4A C46A C47A C54A 168.8(12) . .
C1A C47A C48A C49A 160.3(13) . .
C46A C47A C48A C49A 30.0(17) . .
C54A C47A C48A C49A -85.2(15) . .
C1A C47A C48A C53A -20.0(18) . .
C46A C47A C48A C53A -150.4(12) . .
C54A C47A C48A C53A 94.4(15) . .
C53A C48A C49A C50A 2.7(19) . .
C47A C48A C49A C50A -177.6(12) . .
C48A C49A C50A C51A -3.1(19) . .
C48A C49A C50A O5A -176.4(12) . .
O5A C50A C51A C52A 179.3(12) . .
C49A C50A C51A C52A 7(2) . .
C50A C51A C52A C53A -10(2) . .
C51A C52A C53A C48A 8.8(19) . .
C49A C48A C53A C52A -5.4(19) . .
C47A C48A C53A C52A 174.9(12) . .
C60A C55A C56A C57A 0.0 . .
P2A C55A C56A C57A 177.4(12) . .
C55A C56A C57A C58A 0.0 . .
C56A C57A C58A C59A 0.0 . .
C57A C58A C59A C60A 0.0 . .
C58A C59A C60A C55A 0.0 . .
C56A C55A C60A C59A 0.0 . .
P2A C55A C60A C59A -177.2(13) . .
C60' C55' C56' C57' 0.0 . .
P2A C55' C56' C57' -177.4(13) . .
C55' C56' C57' C58' 0.0 . .
C56' C57' C58' C59' 0.0 . .
C57' C58' C59' C60' 0.0 . .
C58' C59' C60' C55' 0.0 . .
C56' C55' C60' C59' 0.0 . .
P2A C55' C60' C59' 177.7(12) . .
C9A C10A O1A P1A -67.6(16) . .
C11A C10A O1A P1A 118.6(12) . .
C21A C20A O2A P1A 67.9(15) . .
C19A C20A O2A P1A -109.4(12) . .
C41A C40A O4A P2A 104.7(15) . .
C39A C40A O4A P2A -75.9(14) . .
C51A C50A O5A P2A 68.0(17) . .
C49A C50A O5A P2A -119.4(11) . .
C10A O1A P1A O3A 32.5(12) . .
C10A O1A P1A O2A -92.4(11) . .
C10A O1A P1A C25A 156.5(11) . .
C10A O1A P1A C25' 166.9(11) . .
C20A O2A P1A O3A -32.0(11) . .
C20A O2A P1A O1A 93.9(10) . .
C20A O2A P1A C25A -162.5(10) . .
C20A O2A P1A C25' -157.4(11) . .
C26A C25A P1A O3A -87.7(10) . .
C30A C25A P1A O3A 100.3(10) . .
C26A C25A P1A O1A 149.0(9) . .
C30A C25A P1A O1A -23.1(10) . .
C26A C25A P1A O2A 41.6(11) . .
C30A C25A P1A O2A -130.5(8) . .
C26A C25A P1A C25' 19(3) . .
C30A C25A P1A C25' -154(4) . .
C26' C25' P1A O3A -7.7(12) . .
C30' C25' P1A O3A 159.9(8) . .
C26' C25' P1A O1A -140.1(9) . .
C30' C25' P1A O1A 27.5(10) . .
C26' C25' P1A O2A 113.7(9) . .
C30' C25' P1A O2A -78.7(9) . .
C26' C25' P1A C25A -88(4) . .
C30' C25' P1A C25A 79(4) . .
C40A O4A P2A O6A 36.2(11) . .
C40A O4A P2A O5A -90.4(10) . .
C40A O4A P2A C55A 163.9(11) . .
C40A O4A P2A C55' 164.0(11) . .
C50A O5A P2A O6A -21.4(12) . .
C50A O5A P2A O4A 105.0(10) . .
C50A O5A P2A C55A -151.1(11) . .
C50A O5A P2A C55' -146.3(11) . .
C56A C55A P2A O6A -115.5(9) . .
C60A C55A P2A O6A 61.8(12) . .
C56A C55A P2A O4A 119.1(8) . .
C60A C55A P2A O4A -63.6(10) . .
C56A C55A P2A O5A 12.3(10) . .
C60A C55A P2A O5A -170.4(9) . .
C56A C55A P2A C55' -60(12) . .
C60A C55A P2A C55' 117(13) . .
C56' C55' P2A O6A -150.1(9) . .
C60' C55' P2A O6A 32.4(11) . .
C56' C55' P2A O4A 82.5(10) . .
C60' C55' P2A O4A -95.0(9) . .
C56' C55' P2A O5A -25.2(11) . .
C60' C55' P2A O5A 157.3(8) . .
C56' C55' P2A C55A 83(12) . .
C60' C55' P2A C55A -94(12) . .
C4B N1B C1B C2B -0.8(13) . .
C4B N1B C1B C47B -177.9(11) . .
N1B C1B C2B C3B -0.2(15) . .
C47B C1B C2B C3B 176.4(13) . .
C1B C2B C3B C4B 1.1(16) . .
C2B C3B C4B N1B -1.6(16) . .
C2B C3B C4B C5B -178.7(12) . .
C1B N1B C4B C3B 1.5(15) . .
C1B N1B C4B C5B 179.1(10) . .
C3B C4B C5B C13B -122.0(16) . .
N1B C4B C5B C13B 61.0(16) . .
C3B C4B C5B C12B 4.7(19) . .
N1B C4B C5B C12B -172.4(10) . .
C3B C4B C5B C6B 117.4(16) . .
N1B C4B C5B C6B -59.6(14) . .
C13B C5B C6B C7B -153.4(13) . .
C12B C5B C6B C7B 86.4(14) . .
C4B C5B C6B C7B -26.3(16) . .
C13B C5B C6B C11B 30.1(17) . .
C12B C5B C6B C11B -90.1(14) . .
C4B C5B C6B C11B 157.1(12) . .
C11B C6B C7B C8B 0(2) . .
C5B C6B C7B C8B -176.5(11) . .
C6B C7B C8B C9B 2(2) . .
C7B C8B C9B C10B -5(2) . .
C8B C9B C10B C11B 6(2) . .
C8B C9B C10B O1B 175.4(12) . .
O1B C10B C11B C6B -174.5(11) . .
C9B C10B C11B C6B -4(2) . .
C7B C6B C11B C10B 1(2) . .
C5B C6B C11B C10B 177.7(12) . .
C16B N2B C13B C14B 4.5(16) . .
C16B N2B C13B C5B -174.8(13) . .
C12B C5B C13B N2B 167.6(13) . .
C4B C5B C13B N2B -69.0(19) . .
C6B C5B C13B N2B 51.6(18) . .
C12B C5B C13B C14B -12(2) . .
C4B C5B C13B C14B 111.9(17) . .
C6B C5B C13B C14B -127.6(15) . .
N2B C13B C14B C15B -6.5(15) . .
C5B C13B C14B C15B 172.8(13) . .
C13B C14B C15B C16B 6.0(15) . .
C13B N2B C16B C15B -0.7(16) . .
C13B N2B C16B C17B 177.4(13) . .
C14B C15B C16B N2B -3.3(15) . .
C14B C15B C16B C17B 178.7(12) . .
N2B C16B C17B C18B -50.2(18) . .
C15B C16B C17B C18B 127.5(14) . .
N2B C16B C17B C24B -167.6(13) . .
C15B C16B C17B C24B 10(2) . .
N2B C16B C17B C31B 69.3(16) . .
C15B C16B C17B C31B -113.0(15) . .
C16B C17B C18B C23B 148.7(13) . .
C24B C17B C18B C23B -90.8(16) . .
C31B C17B C18B C23B 27.4(18) . .
C16B C17B C18B C19B -38.1(17) . .
C24B C17B C18B C19B 82.4(15) . .
C31B C17B C18B C19B -159.4(12) . .
C23B C18B C19B C20B -3.1(19) . .
C17B C18B C19B C20B -177.0(13) . .
C18B C19B C20B C21B 9(2) . .
C18B C19B C20B O2B 173.9(11) . .
C19B C20B C21B C22B -10(2) . .
O2B C20B C21B C22B -174.0(11) . .
C20B C21B C22B C23B 4.7(19) . .
C21B C22B C23B C18B 1(2) . .
C19B C18B C23B C22B -2(2) . .
C17B C18B C23B C22B 171.9(13) . .
C30B C25B C26B C27B 0.0 . .
P1B C25B C26B C27B 179.0(12) . .
C25B C26B C27B C28B 0.0 . .
C26B C27B C28B C29B 0.0 . .
C27B C28B C29B C30B 0.0 . .
C28B C29B C30B C25B 0.0 . .
C26B C25B C30B C29B 0.0 . .
P1B C25B C30B C29B -179.0(13) . .
C30" C25" C26" C27" 0.0 . .
P1B C25" C26" C27" 171.0(14) . .
C25" C26" C27" C28" 0.0 . .
C26" C27" C28" C29" 0.0 . .
C27" C28" C29" C30" 0.0 . .
C28" C29" C30" C25" 0.0 . .
C26" C25" C30" C29" 0.0 . .
P1B C25" C30" C29" -171.6(13) . .
C34B N3B C31B C32B 4.5(16) . .
C34B N3B C31B C17B -179.3(13) . .
C18B C17B C31B N3B 54.2(17) . .
C16B C17B C31B N3B -66.1(16) . .
C24B C17B C31B N3B 170.0(12) . .
C18B C17B C31B C32B -130.6(15) . .
C16B C17B C31B C32B 109.1(16) . .
C24B C17B C31B C32B -15(2) . .
N3B C31B C32B C33B -3.3(15) . .
C17B C31B C32B C33B -179.1(13) . .
C31B C32B C33B C34B 1.3(15) . .
C31B N3B C34B C35B 179.2(14) . .
C31B N3B C34B C33B -3.6(15) . .
C32B C33B C34B N3B 1.3(15) . .
C32B C33B C34B C35B 178.6(14) . .
N3B C34B C35B C43B 65(2) . .
C33B C34B C35B C43B -111.2(15) . .
N3B C34B C35B C36B -53(2) . .
C33B C34B C35B C36B 130.2(14) . .
N3B C34B C35B C42B -173.0(13) . .
C33B C34B C35B C42B 10(2) . .
C34B C35B C36B C37B 165.7(13) . .
C43B C35B C36B C37B 39.5(18) . .
C42B C35B C36B C37B -72.4(17) . .
C34B C35B C36B C41B -31.1(17) . .
C43B C35B C36B C41B -157.2(12) . .
C42B C35B C36B C41B 90.8(14) . .
C41B C36B C37B C38B 13(2) . .
C35B C36B C37B C38B 176.7(13) . .
C36B C37B C38B O4B -177.4(12) . .
C36B C37B C38B C39B -11(2) . .
O4B C38B C39B C40B 168.5(12) . .
C37B C38B C39B C40B 3(2) . .
C38B C39B C40B C41B 2(2) . .
C39B C40B C41B C36B 1(2) . .
C37B C36B C41B C40B -8(2) . .
C35B C36B C41B C40B -173.3(13) . .
C46B N4B C43B C44B 5.7(16) . .
C46B N4B C43B C35B 179.9(12) . .
C34B C35B C43B N4B -67.8(17) . .
C36B C35B C43B N4B 55.6(15) . .
C42B C35B C43B N4B 168.2(12) . .
C34B C35B C43B C44B 104.9(18) . .
C36B C35B C43B C44B -131.6(16) . .
C42B C35B C43B C44B -19(2) . .
N4B C43B C44B C45B -5.3(16) . .
C35B C43B C44B C45B -178.6(14) . .
C43B C44B C45B C46B 3.1(16) . .
C43B N4B C46B C45B -3.5(15) . .
C43B N4B C46B C47B 168.2(13) . .
C44B C45B C46B N4B 0.2(15) . .
C44B C45B C46B C47B -170.8(14) . .
N4B C46B C47B C48B -38.5(19) . .
C45B C46B C47B C48B 131.2(15) . .
N4B C46B C47B C54B -165.7(12) . .
C45B C46B C47B C54B 4(2) . .
N4B C46B C47B C1B 82.8(16) . .
C45B C46B C47B C1B -107.5(16) . .
C2B C1B C47B C48B -123.5(16) . .
N1B C1B C47B C48B 52.7(16) . .
C2B C1B C47B C46B 115.7(16) . .
N1B C1B C47B C46B -68.1(14) . .
C2B C1B C47B C54B 0.2(19) . .
N1B C1B C47B C54B 176.4(10) . .
C46B C47B C48B C49B -49.6(17) . .
C54B C47B C48B C49B 75.4(15) . .
C1B C47B C48B C49B -166.3(11) . .
C46B C47B C48B C53B 142.1(13) . .
C54B C47B C48B C53B -92.8(16) . .
C1B C47B C48B C53B 25.4(18) . .
C53B C48B C49B C50B -4(2) . .
C47B C48B C49B C50B -172.6(12) . .
C48B C49B C50B O5B 178.3(12) . .
C48B C49B C50B C51B -2(2) . .
O5B C50B C51B C52B -175.4(12) . .
C49B C50B C51B C52B 5(2) . .
C50B C51B C52B C53B -2(2) . .
C51B C52B C53B C48B -4(2) . .
C49B C48B C53B C52B 7(2) . .
C47B C48B C53B C52B 174.9(12) . .
C60B C55B C56B C57B 0.0 . .
P2B C55B C56B C57B -177.4(15) . .
C55B C56B C57B C58B 0.0 . .
C56B C57B C58B C59B 0.0 . .
C57B C58B C59B C60B 0.0 . .
C58B C59B C60B C55B 0.0 . .
C56B C55B C60B C59B 0.0 . .
P2B C55B C60B C59B 177.5(14) . .
C60" C55" C56" C57" 0.0 . .
P2B C55" C56" C57" 179.3(16) . .
C55" C56" C57" C58" 0.0 . .
C56" C57" C58" C59" 0.0 . .
C57" C58" C59" C60" 0.0 . .
C58" C59" C60" C55" 0.0 . .
C56" C55" C60" C59" 0.0 . .
P2B C55" C60" C59" -179.4(15) . .
C11B C10B O1B P1B -116.2(11) . .
C9B C10B O1B P1B 73.9(14) . .
C19B C20B O2B P1B 107.3(12) . .
C21B C20B O2B P1B -87.3(14) . .
C37B C38B O4B P2B -120.0(12) . .
C39B C38B O4B P2B 74.1(15) . .
C49B C50B O5B P2B 112.0(13) . .
C51B C50B O5B P2B -67.6(15) . .
C10B O1B P1B O3B -21.1(11) . .
C10B O1B P1B O2B 104.2(9) . .
C10B O1B P1B C25" -151.7(10) . .
C10B O1B P1B C25B -148.3(10) . .
C20B O2B P1B O3B 35.3(11) . .
C20B O2B P1B O1B -93.0(10) . .
C20B O2B P1B C25" 161.1(11) . .
C20B O2B P1B C25B 162.1(11) . .
C26" C25" P1B O3B -172.5(8) . .
C30" C25" P1B O3B -1.1(12) . .
C26" C25" P1B O1B -41.7(10) . .
C30" C25" P1B O1B 129.7(9) . .
C26" C25" P1B O2B 64.7(10) . .
C30" C25" P1B O2B -124.0(9) . .
C26" C25" P1B C25B -101(17) . .
C30" C25" P1B C25B 70(17) . .
C26B C25B P1B O3B 162.5(8) . .
C30B C25B P1B O3B -18.5(12) . .
C26B C25B P1B O1B -69.3(9) . .
C30B C25B P1B O1B 109.7(10) . .
C26B C25B P1B O2B 37.5(9) . .
C30B C25B P1B O2B -143.5(9) . .
C26B C25B P1B C25" 52(17) . .
C30B C25B P1B C25" -129(18) . .
C50B O5B P2B O6B 34.8(12) . .
C50B O5B P2B O4B -90.6(10) . .
C50B O5B P2B C55" 168.4(12) . .
C50B O5B P2B C55B 166.7(12) . .
C38B O4B P2B O6B -37.3(11) . .
C38B O4B P2B O5B 93.3(10) . .
C38B O4B P2B C55" -158.6(12) . .
C38B O4B P2B C55B -165.4(11) . .
C56" C55" P2B O6B 141.1(10) . .
C60" C55" P2B O6B -39.5(13) . .
C56" C55" P2B O5B 5.1(13) . .
C60" C55" P2B O5B -175.6(9) . .
C56" C55" P2B O4B -100.6(11) . .
C60" C55" P2B O4B 78.8(11) . .
C56" C55" P2B C55B 18(9) . .
C60" C55" P2B C55B -163(11) . .
C56B C55B P2B O6B 129.2(11) . .
C60B C55B P2B O6B -48.3(13) . .
C56B C55B P2B O5B -3.1(12) . .
C60B C55B P2B O5B 179.4(9) . .
C56B C55B P2B O4B -108.1(11) . .
C60B C55B P2B O4B 74.5(11) . .
C56B C55B P2B C55" -171(11) . .
C60B C55B P2B C55" 12(10) . .
C5D N1D C1D C2D 3(2) . .
C6D N1D C1D C2D 175.5(13) . .
N1D C1D C2D C3D 0(2) . .
C1D C2D C3D C4D -4(2) . .
C2D C3D C4D C5D 5(2) . .
C1D N1D C5D C4D -2(2) . .
C6D N1D C5D C4D -174.6(13) . .
C3D C4D C5D N1D -2(2) . .
C5E N1E C1E C2E -4(2) . .
C6E N1E C1E C2E 170.7(12) . .
N1E C1E C2E C3E 5(2) . .
C1E C2E C3E C4E -1(2) . .
C2E C3E C4E C5E -4(2) . .
C1E N1E C5E C4E -1(2) . .
C6E N1E C5E C4E -175.2(12) . .
C3E C4E C5E N1E 5(2) . .
Cl2T C1T Cl1T C1T 0.0 . 2
Cl1T C1T Cl2T C1T 0.0 . 2
Cl1V C1V Cl1V C1V -81(7) 2_656 2_656
Cl2V C1V Cl1V C1V 21(2) 2_656 2_656
Cl2V C1V Cl1V C1V 43(3) . 2_656
Cl2V C1V Cl1V Cl1V 102(6) 2_656 2_656
Cl2V C1V Cl1V Cl1V 124(6) . 2_656
C1V C1V Cl1V Cl1V 81(7) 2_656 2_656
Cl1V C1V Cl1V Cl2V -124(6) 2_656 .
Cl2V C1V Cl1V Cl2V -22(2) 2_656 .
C1V C1V Cl1V Cl2V -43(3) 2_656 .
Cl1V C1V Cl1V Cl2V -102(6) 2_656 2_656
Cl2V C1V Cl1V Cl2V 22(2) . 2_656
C1V C1V Cl1V Cl2V -21(2) 2_656 2_656
Cl1V C1V Cl2V Cl2V -70(7) 2_656 2_656
Cl1V C1V Cl2V Cl2V -123(6) . 2_656
C1V C1V Cl2V Cl2V -94(7) 2_656 2_656
Cl1V C1V Cl2V C1V 24(3) 2_656 2_656
Cl2V C1V Cl2V C1V 94(7) 2_656 2_656
Cl1V C1V Cl2V C1V -29(2) . 2_656
Cl1V C1V Cl2V Cl1V 53(4) 2_656 .
Cl2V C1V Cl2V Cl1V 123(6) 2_656 .
C1V C1V Cl2V Cl1V 29(2) 2_656 .
Cl2V C1V Cl2V Cl1V 70(7) 2_656 2_656
Cl1V C1V Cl2V Cl1V -53(4) . 2_656
C1V C1V Cl2V Cl1V -24(3) 2_656 2_656
C1V Cl1V Cl2V Cl2V -64(7) 2_656 2_656
Cl1V Cl1V Cl2V Cl2V 20(6) 2_656 2_656
C1V Cl1V Cl2V Cl2V 52(7) . 2_656
Cl1V Cl1V Cl2V C1V 85(4) 2_656 2_656
C1V Cl1V Cl2V C1V 116(4) . 2_656
Cl2V Cl1V Cl2V C1V 64(7) 2_656 2_656
C1V Cl1V Cl2V C1V -116(4) 2_656 .
Cl1V Cl1V Cl2V C1V -32(4) 2_656 .
Cl2V Cl1V Cl2V C1V -52(7) 2_656 .
C1V Cl1V Cl2V Cl1V -85(4) 2_656 2_656
C1V Cl1V Cl2V Cl1V 32(4) . 2_656
Cl2V Cl1V Cl2V Cl1V -20(6) 2_656 2_656
