#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051636.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_7051636
loop_
_publ_author_name
'Wang, Leyong'
'Chambron, Jean-Claude'
'Espinosa, Enrique'
_publ_section_title
;
 Versatility and dynamics of the copper(i) coordination sphere in
 sterically hindering tris(pyrazolyl)methane-incorporating
 macrobicycles
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              327
_journal_paper_doi               10.1039/b816275a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'2(C40 H34 N6 S3),1.5(H2 O),0.5(C2 H6 O),0.5(C H2 Cl2)'
_chemical_formula_sum            'C81.5 H75 Cl N12 O2 S6'
_chemical_formula_weight         1482.34
_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                101.5750(10)
_cell_angle_beta                 94.080(2)
_cell_angle_gamma                116.7390(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0914(3)
_cell_length_b                   16.2811(4)
_cell_length_c                   16.9439(6)
_cell_measurement_reflns_used    26033
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      1.65
_cell_volume                     3817.07(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26033
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         14444
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1111P)²+6.9158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                9696
_reflns_number_total             14444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816275a.txt
_cod_data_source_block           lw077a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        3817.06(18)
_cod_original_formula_sum        'C81.50 H75 Cl N12 O2 S6'
_cod_database_code               7051636
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
S1A S 0.82138(9) -0.47798(9) 0.51726(7) 0.0492(3) Uani 1 1 d . . .
S2A S 0.48781(9) -0.90381(8) 0.52722(7) 0.0451(3) Uani 1 1 d . . .
S3A S 0.98344(9) -0.77071(10) 0.49399(7) 0.0493(3) Uani 1 1 d . . .
N1A N 0.8461(3) -0.5596(2) 0.9582(2) 0.0376(8) Uani 1 1 d . . .
N2A N 0.8357(3) -0.5463(2) 0.8825(2) 0.0361(8) Uani 1 1 d . . .
N3A N 0.8343(3) -0.7158(3) 0.9343(2) 0.0389(8) Uani 1 1 d . . .
N4A N 0.8801(3) -0.7028(3) 0.8700(2) 0.0384(8) Uani 1 1 d . . .
N5A N 0.6976(3) -0.6962(2) 0.9528(2) 0.0350(8) Uani 1 1 d . . .
N6A N 0.6515(2) -0.7293(2) 0.8741(2) 0.0332(8) Uani 1 1 d . . .
C1A C 0.7992(3) -0.6522(3) 0.9733(2) 0.0379(10) Uani 1 1 d . . .
H1A H 0.8152 -0.6424 1.0337 0.049 Uiso 1 1 calc R . .
C2A C 0.9054(3) -0.4773(3) 1.0157(3) 0.0414(10) Uani 1 1 d . . .
H2A H 0.9233 -0.4702 1.0723 0.054 Uiso 1 1 calc R . .
C3A C 0.9338(3) -0.4073(3) 0.9761(3) 0.0394(10) Uani 1 1 d . . .
H3A H 0.9744 -0.3411 0.9993 0.051 Uiso 1 1 calc R . .
C4A C 0.8908(3) -0.4533(3) 0.8937(2) 0.0323(9) Uani 1 1 d . . .
C5A C 0.9056(3) -0.4111(3) 0.8228(2) 0.0340(9) Uani 1 1 d . . .
C6A C 0.9493(3) -0.3127(3) 0.8353(3) 0.0432(11) Uani 1 1 d . . .
H6A H 0.9633 -0.2726 0.8889 0.056 Uiso 1 1 calc R . .
C7A C 0.9724(4) -0.2729(4) 0.7695(3) 0.0535(13) Uani 1 1 d . . .
H7A H 1.0023 -0.2057 0.7782 0.069 Uiso 1 1 calc R . .
C8A C 0.9518(4) -0.3316(4) 0.6909(3) 0.0511(12) Uani 1 1 d . . .
H8A H 0.9676 -0.3043 0.6460 0.066 Uiso 1 1 calc R . .
C9A C 0.8844(3) -0.4681(3) 0.7438(3) 0.0381(10) Uani 1 1 d . . .
H9A H 0.8526 -0.5354 0.7346 0.050 Uiso 1 1 calc R . .
C10A C 0.9086(3) -0.4291(3) 0.6780(3) 0.0450(11) Uani 1 1 d . . .
C11A C 0.8942(4) -0.4917(4) 0.5939(3) 0.0544(13) Uani 1 1 d . . .
H11A H 0.8642 -0.5591 0.5960 0.071 Uiso 1 1 calc R . .
H11B H 0.9566 -0.4757 0.5780 0.071 Uiso 1 1 calc R . .
C12A C 0.8149(4) -0.5675(3) 0.4294(3) 0.0460(11) Uani 1 1 d . . .
H12A H 0.7758 -0.5685 0.3810 0.060 Uiso 1 1 calc R . .
H12B H 0.8794 -0.5486 0.4175 0.060 Uiso 1 1 calc R . .
C13A C 0.8273(3) -0.7930(3) 0.9584(3) 0.0473(12) Uani 1 1 d . . .
H13A H 0.7985 -0.8154 1.0022 0.061 Uiso 1 1 calc R . .
C14A C 0.8695(3) -0.8319(3) 0.9079(3) 0.0447(11) Uani 1 1 d . . .
H14A H 0.8758 -0.8869 0.9089 0.058 Uiso 1 1 calc R . .
C15A C 0.9014(3) -0.7743(3) 0.8543(3) 0.0398(10) Uani 1 1 d . . .
C16A C 0.9526(3) -0.7838(3) 0.7874(3) 0.0412(10) Uani 1 1 d . . .
C17A C 0.9967(4) -0.8404(4) 0.7840(3) 0.0634(15) Uani 1 1 d . . .
H17A H 0.9928 -0.8739 0.8247 0.082 Uiso 1 1 calc R . .
C18A C 1.0467(5) -0.8488(5) 0.7217(4) 0.080(2) Uani 1 1 d . . .
H18A H 1.0780 -0.8863 0.7209 0.103 Uiso 1 1 calc R . .
C19A C 1.0505(4) -0.8029(5) 0.6615(3) 0.0679(16) Uani 1 1 d . . .
H19A H 1.0836 -0.8098 0.6185 0.088 Uiso 1 1 calc R . .
C20A C 0.9577(3) -0.7368(3) 0.7256(3) 0.0394(10) Uani 1 1 d . . .
H20A H 0.9275 -0.6982 0.7269 0.051 Uiso 1 1 calc R . .
C21A C 1.0062(3) -0.7459(3) 0.6627(3) 0.0443(11) Uani 1 1 d . . .
C22A C 1.0126(4) -0.6952(4) 0.5964(3) 0.0477(11) Uani 1 1 d . . .
H22A H 1.0777 -0.6422 0.6051 0.062 Uiso 1 1 calc R . .
H22B H 0.9692 -0.6673 0.6015 0.062 Uiso 1 1 calc R . .
C23A C 0.8575(3) -0.8416(3) 0.4847(3) 0.0495(12) Uani 1 1 d . . .
H23A H 0.8358 -0.8990 0.4385 0.064 Uiso 1 1 calc R . .
H23B H 0.8457 -0.8636 0.5352 0.064 Uiso 1 1 calc R . .
C24A C 0.6381(4) -0.7012(3) 1.0067(3) 0.0427(11) Uani 1 1 d . . .
H24A H 0.6551 -0.6822 1.0648 0.055 Uiso 1 1 calc R . .
C25A C 0.5495(3) -0.7385(3) 0.9622(3) 0.0410(10) Uani 1 1 d . . .
H25A H 0.4924 -0.7510 0.9822 0.053 Uiso 1 1 calc R . .
C26A C 0.5611(3) -0.7544(3) 0.8798(3) 0.0338(9) Uani 1 1 d . . .
C27A C 0.4902(3) -0.7897(3) 0.8044(3) 0.0347(9) Uani 1 1 d . . .
C28A C 0.3935(3) -0.8326(3) 0.8068(3) 0.0396(10) Uani 1 1 d . . .
H28A H 0.3724 -0.8389 0.8573 0.051 Uiso 1 1 calc R . .
C29A C 0.3285(3) -0.8661(3) 0.7343(3) 0.0473(11) Uani 1 1 d . . .
H29A H 0.2627 -0.8974 0.7353 0.061 Uiso 1 1 calc R . .
C30A C 0.3582(3) -0.8545(3) 0.6612(3) 0.0454(11) Uani 1 1 d . . .
H30A H 0.3128 -0.8772 0.6123 0.059 Uiso 1 1 calc R . .
C31A C 0.5196(3) -0.7785(3) 0.7303(3) 0.0343(9) Uani 1 1 d . . .
H31A H 0.5854 -0.7491 0.7289 0.045 Uiso 1 1 calc R . .
C32A C 0.4552(3) -0.8093(3) 0.6584(3) 0.0402(10) Uani 1 1 d . . .
C33A C 0.4890(3) -0.7953(3) 0.5798(3) 0.0434(11) Uani 1 1 d . . .
H33A H 0.5539 -0.7411 0.5910 0.056 Uiso 1 1 calc R . .
H33B H 0.4468 -0.7814 0.5456 0.056 Uiso 1 1 calc R . .
C34A C 0.5340(3) -0.8721(4) 0.4374(3) 0.0477(12) Uani 1 1 d . . .
H34A H 0.5158 -0.9315 0.3947 0.062 Uiso 1 1 calc R . .
H34B H 0.5031 -0.8383 0.4162 0.062 Uiso 1 1 calc R . .
C35A C 0.6394(3) -0.8108(3) 0.4501(2) 0.0394(10) Uani 1 1 d . . .
C36A C 0.7001(3) -0.8463(3) 0.4689(2) 0.0409(10) Uani 1 1 d . . .
H36A H 0.6749 -0.9068 0.4804 0.053 Uiso 1 1 calc R . .
C37A C 0.7966(3) -0.7953(3) 0.4712(3) 0.0401(10) Uani 1 1 d . . .
C38A C 0.8331(3) -0.7047(3) 0.4568(3) 0.0400(10) Uani 1 1 d . . .
H38A H 0.8990 -0.6692 0.4576 0.052 Uiso 1 1 calc R . .
C39A C 0.7742(3) -0.6660(3) 0.4413(2) 0.0393(10) Uani 1 1 d . . .
C40A C 0.6781(3) -0.7189(3) 0.4380(2) 0.0414(10) Uani 1 1 d . . .
H40A H 0.6375 -0.6928 0.4273 0.054 Uiso 1 1 calc R . .
S1B S 0.27563(10) -0.58081(10) 0.68125(8) 0.0575(4) Uani 1 1 d D . .
S2B S 0.62436(11) -0.40872(10) 0.98283(11) 0.0725(5) Uani 1 1 d D . .
N1B N 0.4712(2) -0.0543(2) 0.7973(2) 0.0319(7) Uani 1 1 d . . .
N2B N 0.4375(2) -0.1412(2) 0.8127(2) 0.0322(7) Uani 1 1 d . . .
N3B N 0.6089(2) 0.0134(2) 0.90154(19) 0.0323(8) Uani 1 1 d . . .
N4B N 0.6497(2) -0.0428(2) 0.9053(2) 0.0336(8) Uani 1 1 d . . .
N5B N 0.6254(2) 0.0162(2) 0.76252(19) 0.0322(8) Uani 1 1 d . . .
N6B N 0.6294(3) -0.0638(2) 0.7263(2) 0.0369(8) Uani 1 1 d . . .
C1B C 0.5689(3) 0.0182(3) 0.8246(2) 0.0323(9) Uani 1 1 d . . .
H1B H 0.5694 0.0811 0.8348 0.042 Uiso 1 1 calc R . .
C2B C 0.4031(3) -0.0442(3) 0.7537(2) 0.0346(9) Uani 1 1 d . . .
H2B H 0.4111 0.0101 0.7357 0.045 Uiso 1 1 calc R . .
C3B C 0.3213(3) -0.1280(3) 0.7412(2) 0.0359(10) Uani 1 1 d . . .
H3B H 0.2605 -0.1436 0.7135 0.047 Uiso 1 1 calc R . .
C4B C 0.3457(3) -0.1865(3) 0.7779(2) 0.0310(9) Uani 1 1 d . . .
C5B C 0.2842(3) -0.2843(3) 0.7815(2) 0.0310(9) Uani 1 1 d . . .
C6B C 0.1893(3) -0.3156(3) 0.7842(3) 0.0384(10) Uani 1 1 d . . .
H6B H 0.1637 -0.2732 0.7841 0.050 Uiso 1 1 calc R . .
C7B C 0.1310(3) -0.4089(3) 0.7870(3) 0.0422(10) Uani 1 1 d . . .
H7B H 0.0660 -0.4297 0.7891 0.055 Uiso 1 1 calc R . .
C8B C 0.1675(3) -0.4716(3) 0.7866(2) 0.0375(10) Uani 1 1 d . . .
H8B H 0.1276 -0.5353 0.7879 0.049 Uiso 1 1 calc R . .
C9B C 0.3204(3) -0.3474(3) 0.7812(2) 0.0314(9) Uani 1 1 d . . .
H9B H 0.3854 -0.3265 0.7787 0.041 Uiso 1 1 calc R . .
C10B C 0.2634(3) -0.4404(3) 0.7843(2) 0.0339(9) Uani 1 1 d . . .
C11B C 0.3032(3) -0.5088(3) 0.7835(3) 0.0436(11) Uani 1 1 d . . .
H11C H 0.2751 -0.5494 0.8208 0.057 Uiso 1 1 calc R . .
H11D H 0.3727 -0.4728 0.8024 0.057 Uiso 1 1 calc R . .
C13B C 0.6054(3) 0.0586(3) 0.9770(2) 0.0349(9) Uani 1 1 d . . .
H13B H 0.5788 0.1003 0.9888 0.045 Uiso 1 1 calc R . .
C14B C 0.6479(3) 0.0319(3) 1.0327(3) 0.0389(10) Uani 1 1 d . . .
H14B H 0.6578 0.0517 1.0908 0.051 Uiso 1 1 calc R . .
C15B C 0.6734(3) -0.0312(3) 0.9849(2) 0.0341(9) Uani 1 1 d . . .
C16B C 0.7210(3) -0.0824(3) 1.0129(3) 0.0384(10) Uani 1 1 d . . .
C17B C 0.7874(3) -0.0425(4) 1.0850(3) 0.0489(12) Uani 1 1 d . . .
H17B H 0.8040 0.0196 1.1169 0.064 Uiso 1 1 calc R . .
C18B C 0.8297(4) -0.0927(4) 1.1107(4) 0.0620(15) Uani 1 1 d . . .
H18B H 0.8750 -0.0646 1.1602 0.081 Uiso 1 1 calc R . .
C19B C 0.8073(4) -0.1822(4) 1.0657(4) 0.0641(15) Uani 1 1 d . . .
H19B H 0.8364 -0.2160 1.0845 0.083 Uiso 1 1 calc R . .
C20B C 0.6989(3) -0.1721(3) 0.9676(3) 0.0418(10) Uani 1 1 d . . .
H20B H 0.6535 -0.1999 0.9182 0.054 Uiso 1 1 calc R . .
C21B C 0.7416(4) -0.2241(4) 0.9923(3) 0.0532(13) Uani 1 1 d . . .
C22B C 0.7158(3) -0.3216(3) 0.9423(4) 0.0697(17) Uani 1 1 d D . .
H22C H 0.7722 -0.3315 0.9447 0.091 Uiso 1 1 calc R . .
H22D H 0.6923 -0.3291 0.8843 0.091 Uiso 1 1 calc R . .
C24B C 0.6810(3) 0.0931(3) 0.7354(3) 0.0405(10) Uani 1 1 d . . .
H24B H 0.6889 0.1559 0.7526 0.053 Uiso 1 1 calc R . .
C25B C 0.7226(3) 0.0614(3) 0.6787(3) 0.0437(11) Uani 1 1 d . . .
H25B H 0.7657 0.0976 0.6481 0.057 Uiso 1 1 calc R . .
C26B C 0.6893(3) -0.0359(3) 0.6743(2) 0.0368(10) Uani 1 1 d D . .
S3C S 0.6132(4) -0.4424(3) 0.5549(3) 0.1049(13) Uani 0.50 1 d PDU A 1
C27C C 0.7128(7) -0.1074(5) 0.6290(5) 0.054(4) Uani 0.50 1 d PGDU A 1
C28C C 0.7609(6) -0.0891(5) 0.5644(5) 0.056(3) Uani 0.50 1 d PGDU A 1
H28C H 0.7752 -0.0325 0.5478 0.072 Uiso 0.50 1 calc PR A 1
C29C C 0.7880(8) -0.1537(7) 0.5239(6) 0.077(4) Uani 0.50 1 d PGDU A 1
H29C H 0.8209 -0.1413 0.4797 0.100 Uiso 0.50 1 calc PR A 1
C30C C 0.7670(7) -0.2366(6) 0.5481(6) 0.104(5) Uani 0.50 1 d PGDU A 1
H30C H 0.7855 -0.2807 0.5205 0.135 Uiso 0.50 1 calc PR A 1
C31C C 0.7189(5) -0.2548(4) 0.6128(6) 0.092(4) Uani 0.50 1 d PGDU A 1
C32C C 0.6918(6) -0.1902(6) 0.6532(5) 0.067(3) Uani 0.50 1 d PGDU A 1
H32C H 0.6589 -0.2026 0.6974 0.087 Uiso 0.50 1 calc PR A 1
C12C C 0.3155(7) -0.6630(7) 0.7048(16) 0.051(5) Uani 0.50 1 d PDU A 1
H12E H 0.2902 -0.6848 0.7526 0.066 Uiso 0.50 1 calc PR A 1
H12F H 0.2921 -0.7195 0.6574 0.066 Uiso 0.50 1 calc PR A 1
C23C C 0.6159(11) -0.5105(7) 0.9068(5) 0.066(4) Uani 0.50 1 d PDU A 1
H23E H 0.6814 -0.5003 0.9069 0.085 Uiso 0.50 1 calc PR A 1
H23F H 0.5826 -0.5670 0.9281 0.085 Uiso 0.50 1 calc PR A 1
C33C C 0.6950(10) -0.3446(5) 0.6406(6) 0.098(5) Uani 0.50 1 d PDU A 1
H33E H 0.6651 -0.3439 0.6897 0.127 Uiso 0.50 1 calc PR A 1
H33F H 0.7528 -0.3502 0.6541 0.127 Uiso 0.50 1 calc PR A 1
C34C C 0.6146(12) -0.5343(9) 0.6000(8) 0.093(4) Uani 0.50 1 d PDU A 1
H34E H 0.5830 -0.5955 0.5571 0.121 Uiso 0.50 1 calc PR A 1
H34F H 0.6815 -0.5192 0.6152 0.121 Uiso 0.50 1 calc PR A 1
C35C C 0.5690(7) -0.5495(5) 0.6743(5) 0.057(3) Uani 0.50 1 d PGDU A 1
C36C C 0.6186(6) -0.5209(4) 0.7539(6) 0.057(3) Uani 0.50 1 d PGDU A 1
H36C H 0.6858 -0.4894 0.7643 0.074 Uiso 0.50 1 calc PR A 1
C37C C 0.5698(8) -0.5384(5) 0.8182(5) 0.052(3) Uani 0.50 1 d PGDU A 1
C38C C 0.4714(8) -0.5844(6) 0.8030(7) 0.051(4) Uani 0.50 1 d PGDU A 1
H38C H 0.4380 -0.5963 0.8470 0.067 Uiso 0.50 1 calc PR A 1
C39C C 0.4218(6) -0.6130(5) 0.7235(8) 0.055(5) Uani 0.50 1 d PGDU A 1
C40C C 0.4706(7) -0.5955(5) 0.6591(6) 0.060(3) Uani 0.50 1 d PGDU A 1
H40C H 0.4367 -0.6150 0.6047 0.077 Uiso 0.50 1 calc PR A 1
S3B S 0.7121(2) -0.37313(18) 0.65667(17) 0.0517(7) Uani 0.50 1 d PDU A 2
C27B C 0.7152(5) -0.1002(4) 0.6207(4) 0.043(4) Uani 0.50 1 d PGDU A 2
C28B C 0.7940(5) -0.0633(3) 0.5839(5) 0.044(3) Uani 0.50 1 d PGDU A 2
H28B H 0.8280 0.0033 0.5895 0.057 Uiso 0.50 1 calc PR A 2
C29B C 0.8228(5) -0.1239(5) 0.5389(6) 0.069(4) Uani 0.50 1 d PGDU A 2
H29B H 0.8767 -0.0987 0.5138 0.090 Uiso 0.50 1 calc PR A 2
C30B C 0.7730(6) -0.2214(5) 0.5307(5) 0.069(3) Uani 0.50 1 d PGDU A 2
H30B H 0.7928 -0.2628 0.5000 0.090 Uiso 0.50 1 calc PR A 2
C31B C 0.6943(5) -0.2583(3) 0.5675(5) 0.053(2) Uani 0.50 1 d PGDU A 2
C32B C 0.6654(4) -0.1977(5) 0.6125(4) 0.042(2) Uani 0.50 1 d PGDU A 2
H32B H 0.6116 -0.2229 0.6376 0.054 Uiso 0.50 1 calc PR A 2
C12B C 0.3272(8) -0.6573(7) 0.6942(18) 0.062(6) Uani 0.50 1 d PDU A 2
H12C H 0.2936 -0.6962 0.7310 0.081 Uiso 0.50 1 calc PR A 2
H12D H 0.3155 -0.7016 0.6402 0.081 Uiso 0.50 1 calc PR A 2
C23B C 0.6033(11) -0.5266(5) 0.9285(5) 0.055(3) Uani 0.50 1 d PDU A 2
H23C H 0.6637 -0.5294 0.9319 0.072 Uiso 0.50 1 calc PR A 2
H23D H 0.5594 -0.5751 0.9536 0.072 Uiso 0.50 1 calc PR A 2
C33B C 0.6464(7) -0.3602(5) 0.5722(5) 0.067(3) Uani 0.50 1 d PDU A 2
H33C H 0.6437 -0.4025 0.5201 0.087 Uiso 0.50 1 calc PR A 2
H33D H 0.5807 -0.3789 0.5808 0.087 Uiso 0.50 1 calc PR A 2
C34B C 0.6552(6) -0.5004(3) 0.6452(5) 0.047(2) Uani 0.50 1 d PDU A 2
H34C H 0.6172 -0.5335 0.5892 0.061 Uiso 0.50 1 calc PR A 2
H34D H 0.7045 -0.5204 0.6514 0.061 Uiso 0.50 1 calc PR A 2
C35B C 0.5921(6) -0.5307(4) 0.7062(4) 0.040(2) Uani 0.50 1 d PGDU A 2
C36B C 0.6251(5) -0.5154(3) 0.7887(5) 0.043(2) Uani 0.50 1 d PGDU A 2
H36B H 0.6913 -0.4839 0.8093 0.055 Uiso 0.50 1 calc PR A 2
C37B C 0.5614(8) -0.5461(4) 0.8409(4) 0.043(3) Uani 0.50 1 d PGDU A 2
C38B C 0.4646(7) -0.5922(5) 0.8107(6) 0.044(4) Uani 0.50 1 d PGDU A 2
H38B H 0.4210 -0.6132 0.8464 0.058 Uiso 0.50 1 calc PR A 2
C39B C 0.4315(5) -0.6075(5) 0.7283(7) 0.048(4) Uani 0.50 1 d PGDU A 2
C40B C 0.4953(6) -0.5767(5) 0.6760(5) 0.044(3) Uani 0.50 1 d PGDU A 2
H40B H 0.4727 -0.5872 0.6197 0.057 Uiso 0.50 1 calc PR A 2
OW1C O 0.4456(5) -0.3951(6) 0.6208(5) 0.068(2) Uani 0.50 1 d P B 1
HW1C H 0.4101 -0.4311 0.6578 0.088 Uiso 0.50 1 d P C 1
OW2 O 1.0532(10) -0.0620(7) 0.6996(7) 0.118(4) Uani 0.50 1 d PU D 1
O60 O 0.8997(11) -0.0909(12) 0.8253(8) 0.142(5) Uani 0.50 1 d PDU E 1
H60 H 0.9402 -0.0547 0.8023 0.184 Uiso 0.50 1 calc PR E 1
C60 C 0.9466(18) -0.0940(14) 0.8999(10) 0.134(6) Uani 0.50 1 d PDU E 1
H60A H 1.0072 -0.0937 0.8922 0.174 Uiso 0.50 1 calc PR E 1
H60B H 0.9060 -0.1518 0.9170 0.174 Uiso 0.50 1 calc PR E 1
C61 C 0.9638(16) -0.0050(14) 0.9626(9) 0.138(6) Uani 0.50 1 d PDU E 1
H61A H 1.0056 0.0513 0.9453 0.179 Uiso 0.50 1 calc PR E 1
H61B H 0.9936 -0.0033 1.0158 0.179 Uiso 0.50 1 calc PR E 1
H61C H 0.9033 -0.0054 0.9674 0.179 Uiso 0.50 1 calc PR E 1
C50 C 0.8441(7) -0.1216(11) 0.8145(4) 0.082(4) Uani 0.50 1 d PDU F 2
H50A H 0.7939 -0.1024 0.8114 0.106 Uiso 0.50 1 calc PR F 2
H50B H 0.8138 -0.1906 0.8110 0.106 Uiso 0.50 1 calc PR F 2
Cl1 Cl 0.9038(3) -0.0993(3) 0.7336(2) 0.0923(11) Uani 0.50 1 d PD F 2
Cl2 Cl 0.9230(3) -0.0582(3) 0.9063(3) 0.0907(12) Uani 0.50 1 d PD F 2
OW1B O 0.5595(5) -0.2675(5) 0.7754(5) 0.0611(19) Uani 0.50 1 d P G 2
HW1B H 0.5831 -0.2043 0.7656 0.079 Uiso 0.50 1 d P H 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'
S S 0.1246 0.1234 '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
C11A S1A C12A 99.2(2) . . ?
C33A S2A C34A 101.0(2) . . ?
C23A S3A C22A 100.3(2) . . ?
N2A N1A C2A 112.6(3) . . ?
N2A N1A C1A 122.0(3) . . ?
C2A N1A C1A 125.3(3) . . ?
C4A N2A N1A 103.7(3) . . ?
N4A N3A C13A 112.0(4) . . ?
N4A N3A C1A 123.3(3) . . ?
C13A N3A C1A 124.8(4) . . ?
C15A N4A N3A 104.3(3) . . ?
N6A N5A C24A 112.0(4) . . ?
N6A N5A C1A 121.7(3) . . ?
C24A N5A C1A 126.0(4) . . ?
C26A N6A N5A 104.4(3) . . ?
N1A C1A N5A 113.2(4) . . ?
N1A C1A N3A 112.6(4) . . ?
N5A C1A N3A 111.3(3) . . ?
N1A C1A H1A 106.4 . . ?
N5A C1A H1A 106.4 . . ?
N3A C1A H1A 106.4 . . ?
C3A C2A N1A 106.3(4) . . ?
C3A C2A H2A 126.8 . . ?
N1A C2A H2A 126.8 . . ?
C2A C3A C4A 105.5(4) . . ?
C2A C3A H3A 127.3 . . ?
C4A C3A H3A 127.3 . . ?
N2A C4A C3A 111.8(4) . . ?
N2A C4A C5A 120.4(4) . . ?
C3A C4A C5A 127.7(4) . . ?
C9A C5A C6A 118.8(4) . . ?
C9A C5A C4A 120.7(4) . . ?
C6A C5A C4A 120.2(4) . . ?
C7A C6A C5A 120.1(4) . . ?
C7A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C6A C7A C8A 120.0(5) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C10A C8A C7A 120.2(4) . . ?
C10A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C5A C9A C10A 121.5(4) . . ?
C5A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C8A C10A C9A 119.3(4) . . ?
C8A C10A C11A 119.8(4) . . ?
C9A C10A C11A 120.8(4) . . ?
C10A C11A S1A 112.5(4) . . ?
C10A C11A H11A 109.1 . . ?
S1A C11A H11A 109.1 . . ?
C10A C11A H11B 109.1 . . ?
S1A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
C39A C12A S1A 114.0(3) . . ?
C39A C12A H12A 108.7 . . ?
S1A C12A H12A 108.7 . . ?
C39A C12A H12B 108.7 . . ?
S1A C12A H12B 108.7 . . ?
H12A C12A H12B 107.6 . . ?
N3A C13A C14A 106.7(4) . . ?
N3A C13A H13A 126.7 . . ?
C14A C13A H13A 126.7 . . ?
C13A C14A C15A 105.8(4) . . ?
C13A C14A H14A 127.1 . . ?
C15A C14A H14A 127.1 . . ?
N4A C15A C14A 111.3(4) . . ?
N4A C15A C16A 120.2(4) . . ?
C14A C15A C16A 128.5(4) . . ?
C17A C16A C20A 118.6(4) . . ?
C17A C16A C15A 120.3(4) . . ?
C20A C16A C15A 121.1(4) . . ?
C16A C17A C18A 120.8(5) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 119.9(5) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C21A 120.7(5) . . ?
C18A C19A H19A 119.7 . . ?
C21A C19A H19A 119.7 . . ?
C21A C20A C16A 120.9(4) . . ?
C21A C20A H20A 119.5 . . ?
C16A C20A H20A 119.5 . . ?
C20A C21A C19A 119.1(4) . . ?
C20A C21A C22A 121.3(4) . . ?
C19A C21A C22A 119.6(4) . . ?
C21A C22A S3A 114.0(4) . . ?
C21A C22A H22A 108.8 . . ?
S3A C22A H22A 108.8 . . ?
C21A C22A H22B 108.8 . . ?
S3A C22A H22B 108.8 . . ?
H22A C22A H22B 107.6 . . ?
C37A C23A S3A 117.5(3) . . ?
C37A C23A H23A 107.9 . . ?
S3A C23A H23A 107.9 . . ?
C37A C23A H23B 107.9 . . ?
S3A C23A H23B 107.9 . . ?
H23A C23A H23B 107.2 . . ?
N5A C24A C25A 107.4(4) . . ?
N5A C24A H24A 126.3 . . ?
C25A C24A H24A 126.3 . . ?
C24A C25A C26A 104.7(4) . . ?
C24A C25A H25A 127.6 . . ?
C26A C25A H25A 127.6 . . ?
N6A C26A C25A 111.5(4) . . ?
N6A C26A C27A 119.3(4) . . ?
C25A C26A C27A 129.1(4) . . ?
C31A C27A C28A 119.5(4) . . ?
C31A C27A C26A 119.8(4) . . ?
C28A C27A C26A 120.7(4) . . ?
C29A C28A C27A 119.1(4) . . ?
C29A C28A H28A 120.5 . . ?
C27A C28A H28A 120.5 . . ?
C30A C29A C28A 121.1(4) . . ?
C30A C29A H29A 119.5 . . ?
C28A C29A H29A 119.5 . . ?
C29A C30A C32A 120.3(4) . . ?
C29A C30A H30A 119.9 . . ?
C32A C30A H30A 119.9 . . ?
C32A C31A C27A 121.5(4) . . ?
C32A C31A H31A 119.2 . . ?
C27A C31A H31A 119.2 . . ?
C31A C32A C30A 118.6(4) . . ?
C31A C32A C33A 120.3(4) . . ?
C30A C32A C33A 121.2(4) . . ?
C32A C33A S2A 107.4(3) . . ?
C32A C33A H33A 110.2 . . ?
S2A C33A H33A 110.2 . . ?
C32A C33A H33B 110.2 . . ?
S2A C33A H33B 110.2 . . ?
H33A C33A H33B 108.5 . . ?
C35A C34A S2A 115.6(3) . . ?
C35A C34A H34A 108.4 . . ?
S2A C34A H34A 108.4 . . ?
C35A C34A H34B 108.4 . . ?
S2A C34A H34B 108.4 . . ?
H34A C34A H34B 107.4 . . ?
C36A C35A C40A 118.7(4) . . ?
C36A C35A C34A 120.5(4) . . ?
C40A C35A C34A 120.6(4) . . ?
C37A C36A C35A 121.4(4) . . ?
C37A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C36A C37A C38A 118.7(4) . . ?
C36A C37A C23A 118.7(4) . . ?
C38A C37A C23A 122.6(4) . . ?
C39A C38A C37A 120.9(4) . . ?
C39A C38A H38A 119.5 . . ?
C37A C38A H38A 119.5 . . ?
C40A C39A C38A 119.3(4) . . ?
C40A C39A C12A 120.5(4) . . ?
C38A C39A C12A 120.2(4) . . ?
C39A C40A C35A 120.9(4) . . ?
C39A C40A H40A 119.5 . . ?
C35A C40A H40A 119.5 . . ?
C11B S1B C12B 101.2(9) . . ?
C11B S1B C12C 96.8(8) . . ?
C12B S1B C12C 8.4(15) . . ?
C22B S2B C23B 108.0(5) . . ?
C22B S2B C23C 93.7(5) . . ?
C23B S2B C23C 15.6(6) . . ?
N2B N1B C2B 112.6(3) . . ?
N2B N1B C1B 122.6(3) . . ?
C2B N1B C1B 124.8(3) . . ?
C4B N2B N1B 104.2(3) . . ?
N4B N3B C13B 112.5(3) . . ?
N4B N3B C1B 122.2(3) . . ?
C13B N3B C1B 125.2(3) . . ?
C15B N4B N3B 104.4(3) . . ?
N6B N5B C24B 113.1(3) . . ?
N6B N5B C1B 122.3(3) . . ?
C24B N5B C1B 124.5(3) . . ?
C26B N6B N5B 103.9(3) . . ?
N1B C1B N3B 111.7(3) . . ?
N1B C1B N5B 112.1(3) . . ?
N3B C1B N5B 112.2(3) . . ?
N1B C1B H1B 106.9 . . ?
N3B C1B H1B 106.9 . . ?
N5B C1B H1B 106.9 . . ?
N1B C2B C3B 106.1(3) . . ?
N1B C2B H2B 126.9 . . ?
C3B C2B H2B 126.9 . . ?
C2B C3B C4B 105.6(4) . . ?
C2B C3B H3B 127.2 . . ?
C4B C3B H3B 127.2 . . ?
N2B C4B C3B 111.3(4) . . ?
N2B C4B C5B 120.6(3) . . ?
C3B C4B C5B 128.1(4) . . ?
C6B C5B C9B 119.1(4) . . ?
C6B C5B C4B 120.7(4) . . ?
C9B C5B C4B 120.2(4) . . ?
C5B C6B C7B 120.4(4) . . ?
C5B C6B H6B 119.8 . . ?
C7B C6B H6B 119.8 . . ?
C8B C7B C6B 120.3(4) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7B C8B C10B 119.6(4) . . ?
C7B C8B H8B 120.2 . . ?
C10B C8B H8B 120.2 . . ?
C10B C9B C5B 121.2(4) . . ?
C10B C9B H9B 119.4 . . ?
C5B C9B H9B 119.4 . . ?
C9B C10B C8B 119.4(4) . . ?
C9B C10B C11B 120.9(4) . . ?
C8B C10B C11B 119.7(4) . . ?
C10B C11B S1B 108.4(3) . . ?
C10B C11B H11C 110.0 . . ?
S1B C11B H11C 110.0 . . ?
C10B C11B H11D 110.0 . . ?
S1B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
N3B C13B C14B 106.3(4) . . ?
N3B C13B H13B 126.9 . . ?
C14B C13B H13B 126.9 . . ?
C13B C14B C15B 104.8(4) . . ?
C13B C14B H14B 127.6 . . ?
C15B C14B H14B 127.6 . . ?
N4B C15B C14B 112.0(4) . . ?
N4B C15B C16B 119.8(4) . . ?
C14B C15B C16B 128.3(4) . . ?
C20B C16B C17B 118.5(4) . . ?
C20B C16B C15B 120.0(4) . . ?
C17B C16B C15B 121.5(4) . . ?
C18B C17B C16B 120.4(5) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C19B C18B C17B 121.0(5) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C21B 120.2(5) . . ?
C18B C19B H19B 119.9 . . ?
C21B C19B H19B 119.9 . . ?
C16B C20B C21B 122.0(4) . . ?
C16B C20B H20B 119.0 . . ?
C21B C20B H20B 119.0 . . ?
C19B C21B C20B 117.9(5) . . ?
C19B C21B C22B 121.2(5) . . ?
C20B C21B C22B 120.9(5) . . ?
C21B C22B S2B 108.8(4) . . ?
C21B C22B H22C 109.9 . . ?
S2B C22B H22C 109.9 . . ?
C21B C22B H22D 109.9 . . ?
S2B C22B H22D 109.9 . . ?
H22C C22B H22D 108.3 . . ?
C25B C24B N5B 105.7(4) . . ?
C25B C24B H24B 127.1 . . ?
N5B C24B H24B 127.1 . . ?
C24B C25B C26B 106.3(4) . . ?
C24B C25B H25B 126.9 . . ?
C26B C25B H25B 126.9 . . ?
N6B C26B C25B 111.0(3) . . ?
N6B C26B C27B 123.3(5) . . ?
C25B C26B C27B 125.7(5) . . ?
N6B C26B C27C 116.5(5) . . ?
C25B C26B C27C 132.4(5) . . ?
C27B C26B C27C 7.6(6) . . ?
C33C S3C C34C 94.4(6) . . ?
C28C C27C C32C 120.0 . . ?
C28C C27C C26B 119.4(7) . . ?
C32C C27C C26B 120.5(7) . . ?
C29C C28C C27C 120.0 . . ?
C29C C28C H28C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C28C C29C C30C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C31C C30C C29C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C30C C31C C32C 120.0 . . ?
C30C C31C C33C 121.2(9) . . ?
C32C C31C C33C 118.8(9) . . ?
C31C C32C C27C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C27C C32C H32C 120.0 . . ?
C39C C12C S1B 108.9(5) . . ?
C39C C12C H12E 109.9 . . ?
S1B C12C H12E 109.9 . . ?
C39C C12C H12F 109.9 . . ?
S1B C12C H12F 109.9 . . ?
H12E C12C H12F 108.3 . . ?
C37C C23C S2B 123.2(5) . . ?
C37C C23C H23E 106.5 . . ?
S2B C23C H23E 106.5 . . ?
C37C C23C H23F 106.5 . . ?
S2B C23C H23F 106.5 . . ?
H23E C23C H23F 106.5 . . ?
C31C C33C S3C 105.5(4) . . ?
C31C C33C H33E 110.6 . . ?
S3C C33C H33E 110.6 . . ?
C31C C33C H33F 110.6 . . ?
S3C C33C H33F 110.6 . . ?
H33E C33C H33F 108.8 . . ?
C35C C34C S3C 117.7(5) . . ?
C35C C34C H34E 107.9 . . ?
S3C C34C H34E 107.9 . . ?
C35C C34C H34F 107.9 . . ?
S3C C34C H34F 107.9 . . ?
H34E C34C H34F 107.2 . . ?
C36C C35C C40C 120.0 . . ?
C36C C35C C34C 124.5(9) . . ?
C40C C35C C34C 115.5(9) . . ?
C37C C36C C35C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C36C C37C C38C 120.0 . . ?
C36C C37C C23C 124.7(9) . . ?
C38C C37C C23C 115.3(9) . . ?
C39C C38C C37C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C C12C 118.6(12) . . ?
C38C C39C C12C 121.4(12) . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C35C C40C H40C 120.0 . . ?
C34B S3B C33B 103.7(4) . . ?
C28B C27B C32B 120.0 . . ?
C28B C27B C26B 120.2(5) . . ?
C32B C27B C26B 119.5(5) . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B C33B 116.7(7) . . ?
C30B C31B C33B 122.6(7) . . ?
C31B C32B C27B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C27B C32B H32B 120.0 . . ?
C39B C12B S1B 115.9(5) . . ?
C39B C12B H12C 108.3 . . ?
S1B C12B H12C 108.3 . . ?
C39B C12B H12D 108.3 . . ?
S1B C12B H12D 108.3 . . ?
H12C C12B H12D 107.4 . . ?
C37B C23B S2B 108.5(4) . . ?
C37B C23B H23C 110.0 . . ?
S2B C23B H23C 110.0 . . ?
C37B C23B H23D 110.0 . . ?
S2B C23B H23D 110.0 . . ?
H23C C23B H23D 108.4 . . ?
C31B C33B S3B 109.5(5) . . ?
C31B C33B H33C 109.8 . . ?
S3B C33B H33C 109.8 . . ?
C31B C33B H33D 109.8 . . ?
S3B C33B H33D 109.8 . . ?
H33C C33B H33D 108.2 . . ?
C35B C34B S3B 113.1(4) . . ?
C35B C34B H34C 109.0 . . ?
S3B C34B H34C 109.0 . . ?
C35B C34B H34D 109.0 . . ?
S3B C34B H34D 109.0 . . ?
H34C C34B H34D 107.8 . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B C34B 123.9(7) . . ?
C40B C35B C34B 116.1(7) . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B C23B 123.7(8) . . ?
C36B C37B C23B 116.3(8) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B C12B 121.0(13) . . ?
C40B C39B C12B 119.0(13) . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
O60 C60 C61 104.6(9) . . ?
O60 C60 H60A 110.8 . . ?
C61 C60 H60A 110.8 . . ?
O60 C60 H60B 110.8 . . ?
C61 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
Cl2 C50 Cl1 109.6(5) . . ?
Cl2 C50 H50A 109.8 . . ?
Cl1 C50 H50A 109.8 . . ?
Cl2 C50 H50B 109.8 . . ?
Cl1 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
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
S1A C11A 1.801(5) . ?
S1A C12A 1.822(5) . ?
S2A C33A 1.804(5) . ?
S2A C34A 1.806(5) . ?
S3A C23A 1.800(5) . ?
S3A C22A 1.803(5) . ?
N1A N2A 1.355(5) . ?
N1A C2A 1.359(5) . ?
N1A C1A 1.438(5) . ?
N2A C4A 1.329(5) . ?
N3A N4A 1.357(5) . ?
N3A C13A 1.358(6) . ?
N3A C1A 1.460(6) . ?
N4A C15A 1.338(6) . ?
N5A N6A 1.353(5) . ?
N5A C24A 1.357(6) . ?
N5A C1A 1.439(6) . ?
N6A C26A 1.340(5) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.355(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.483(6) . ?
C5A C9A 1.386(6) . ?
C5A C6A 1.391(6) . ?
C6A C7A 1.390(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.393(7) . ?
C7A H7A 0.9500 . ?
C8A C10A 1.377(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.509(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C39A 1.499(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.359(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.394(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.472(7) . ?
C16A C17A 1.389(7) . ?
C16A C20A 1.401(6) . ?
C17A C18A 1.393(8) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.370(8) . ?
C18A H18A 0.9500 . ?
C19A C21A 1.400(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.389(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.504(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C37A 1.513(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.362(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.409(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.474(6) . ?
C27A C31A 1.390(6) . ?
C27A C28A 1.398(6) . ?
C28A C29A 1.391(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.377(7) . ?
C29A H29A 0.9500 . ?
C30A C32A 1.404(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.384(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.497(6) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.503(6) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.387(7) . ?
C35A C40A 1.404(6) . ?
C36A C37A 1.386(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.402(6) . ?
C38A C39A 1.389(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.381(6) . ?
C40A H40A 0.9500 . ?
S1B C11B 1.784(5) . ?
S1B C12B 1.818(5) . ?
S1B C12C 1.819(5) . ?
S2B C22B 1.818(3) . ?
S2B C23B 1.819(3) . ?
S2B C23C 1.827(3) . ?
N1B N2B 1.357(4) . ?
N1B C2B 1.367(5) . ?
N1B C1B 1.444(5) . ?
N2B C4B 1.340(5) . ?
N3B N4B 1.353(5) . ?
N3B C13B 1.360(5) . ?
N3B C1B 1.444(5) . ?
N4B C15B 1.327(5) . ?
N5B N6B 1.356(5) . ?
N5B C24B 1.364(5) . ?
N5B C1B 1.444(5) . ?
N6B C26B 1.340(5) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.368(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.410(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.467(6) . ?
C5B C6B 1.382(6) . ?
C5B C9B 1.391(6) . ?
C6B C7B 1.393(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(6) . ?
C7B H7B 0.9500 . ?
C8B C10B 1.396(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.388(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.512(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C13B C14B 1.375(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.405(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.479(6) . ?
C16B C20B 1.376(6) . ?
C16B C17B 1.389(6) . ?
C17B C18B 1.387(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.370(8) . ?
C18B H18B 0.9500 . ?
C19B C21B 1.397(8) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.409(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.492(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C24B C25B 1.357(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.409(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.471(2) . ?
C26B C27C 1.472(2) . ?
S3C C33C 1.815(5) . ?
S3C C34C 1.820(5) . ?
C27C C28C 1.3900 . ?
C27C C32C 1.3900 . ?
C28C C29C 1.3900 . ?
C28C H28C 0.9500 . ?
C29C C30C 1.3900 . ?
C29C H29C 0.9500 . ?
C30C C31C 1.3900 . ?
C30C H30C 0.9500 . ?
C31C C32C 1.3900 . ?
C31C C33C 1.518(5) . ?
C32C H32C 0.9500 . ?
C12C C39C 1.502(7) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C23C C37C 1.508(6) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.510(7) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C36C H36C 0.9500 . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C38C H38C 0.9500 . ?
C39C C40C 1.3900 . ?
C40C H40C 0.9500 . ?
S3B C34B 1.810(4) . ?
S3B C33B 1.822(5) . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B C33B 1.505(5) . ?
C32B H32B 0.9500 . ?
C12B C39B 1.503(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C23B C37B 1.494(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.499(6) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9500 . ?
OW1C HW1C 0.980(8) . ?
O60 C60 1.448(10) . ?
O60 H60 0.8400 . ?
C60 C61 1.512(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C50 Cl2 1.729(7) . ?
C50 Cl1 1.732(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
OW1B HW1B 0.977(7) . ?
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
OW1B HW1B N6B 0.977(7) 2.320(3) 3.293(8) 173.1(4) .
OW1C HW1C S1B 0.980(8) 2.5579(16) 3.445(8) 150.6(5) .
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
C2A N1A N2A C4A 0.6(5) . . . . ?
C1A N1A N2A C4A -178.6(4) . . . . ?
C13A N3A N4A C15A 0.2(5) . . . . ?
C1A N3A N4A C15A 178.9(4) . . . . ?
C24A N5A N6A C26A 0.8(4) . . . . ?
C1A N5A N6A C26A -173.1(3) . . . . ?
N2A N1A C1A N5A -60.2(5) . . . . ?
C2A N1A C1A N5A 120.7(4) . . . . ?
N2A N1A C1A N3A 67.1(5) . . . . ?
C2A N1A C1A N3A -112.1(5) . . . . ?
N6A N5A C1A N1A 71.2(5) . . . . ?
C24A N5A C1A N1A -101.8(5) . . . . ?
N6A N5A C1A N3A -56.7(5) . . . . ?
C24A N5A C1A N3A 130.3(4) . . . . ?
N4A N3A C1A N1A -21.2(5) . . . . ?
C13A N3A C1A N1A 157.3(4) . . . . ?
N4A N3A C1A N5A 107.1(4) . . . . ?
C13A N3A C1A N5A -74.4(5) . . . . ?
N2A N1A C2A C3A 0.7(5) . . . . ?
C1A N1A C2A C3A 180.0(4) . . . . ?
N1A C2A C3A C4A -1.7(5) . . . . ?
N1A N2A C4A C3A -1.7(5) . . . . ?
N1A N2A C4A C5A 174.5(4) . . . . ?
C2A C3A C4A N2A 2.2(5) . . . . ?
C2A C3A C4A C5A -173.7(4) . . . . ?
N2A C4A C5A C9A -17.3(6) . . . . ?
C3A C4A C5A C9A 158.3(4) . . . . ?
N2A C4A C5A C6A 168.7(4) . . . . ?
C3A C4A C5A C6A -15.7(7) . . . . ?
C9A C5A C6A C7A -1.1(7) . . . . ?
C4A C5A C6A C7A 173.0(4) . . . . ?
C5A C6A C7A C8A 0.1(7) . . . . ?
C6A C7A C8A C10A -0.1(8) . . . . ?
C6A C5A C9A C10A 2.2(6) . . . . ?
C4A C5A C9A C10A -171.8(4) . . . . ?
C7A C8A C10A C9A 1.2(7) . . . . ?
C7A C8A C10A C11A -174.8(5) . . . . ?
C5A C9A C10A C8A -2.2(7) . . . . ?
C5A C9A C10A C11A 173.6(4) . . . . ?
C8A C10A C11A S1A -60.5(6) . . . . ?
C9A C10A C11A S1A 123.7(4) . . . . ?
C12A S1A C11A C10A -176.6(4) . . . . ?
C11A S1A C12A C39A 58.3(4) . . . . ?
N4A N3A C13A C14A -0.4(5) . . . . ?
C1A N3A C13A C14A -179.0(4) . . . . ?
N3A C13A C14A C15A 0.4(5) . . . . ?
N3A N4A C15A C14A 0.0(5) . . . . ?
N3A N4A C15A C16A -179.8(4) . . . . ?
C13A C14A C15A N4A -0.3(5) . . . . ?
C13A C14A C15A C16A 179.6(4) . . . . ?
N4A C15A C16A C17A 162.9(5) . . . . ?
C14A C15A C16A C17A -17.0(7) . . . . ?
N4A C15A C16A C20A -17.5(6) . . . . ?
C14A C15A C16A C20A 162.7(4) . . . . ?
C20A C16A C17A C18A 1.4(9) . . . . ?
C15A C16A C17A C18A -179.0(6) . . . . ?
C16A C17A C18A C19A -1.8(11) . . . . ?
C17A C18A C19A C21A 1.2(11) . . . . ?
C17A C16A C20A C21A -0.5(7) . . . . ?
C15A C16A C20A C21A 179.9(4) . . . . ?
C16A C20A C21A C19A -0.1(7) . . . . ?
C16A C20A C21A C22A -179.6(4) . . . . ?
C18A C19A C21A C20A -0.3(9) . . . . ?
C18A C19A C21A C22A 179.2(6) . . . . ?
C20A C21A C22A S3A -131.1(4) . . . . ?
C19A C21A C22A S3A 49.3(6) . . . . ?
C23A S3A C22A C21A 71.6(4) . . . . ?
C22A S3A C23A C37A 75.4(4) . . . . ?
N6A N5A C24A C25A -0.4(5) . . . . ?
C1A N5A C24A C25A 173.2(4) . . . . ?
N5A C24A C25A C26A -0.2(5) . . . . ?
N5A N6A C26A C25A -0.9(4) . . . . ?
N5A N6A C26A C27A 177.0(3) . . . . ?
C24A C25A C26A N6A 0.7(5) . . . . ?
C24A C25A C26A C27A -176.9(4) . . . . ?
N6A C26A C27A C31A -13.3(6) . . . . ?
C25A C26A C27A C31A 164.2(4) . . . . ?
N6A C26A C27A C28A 168.1(4) . . . . ?
C25A C26A C27A C28A -14.4(6) . . . . ?
C31A C27A C28A C29A 2.1(6) . . . . ?
C26A C27A C28A C29A -179.3(4) . . . . ?
C27A C28A C29A C30A -2.3(6) . . . . ?
C28A C29A C30A C32A 0.6(7) . . . . ?
C28A C27A C31A C32A -0.3(6) . . . . ?
C26A C27A C31A C32A -178.9(4) . . . . ?
C27A C31A C32A C30A -1.3(6) . . . . ?
C27A C31A C32A C33A 179.3(4) . . . . ?
C29A C30A C32A C31A 1.2(6) . . . . ?
C29A C30A C32A C33A -179.5(4) . . . . ?
C31A C32A C33A S2A 95.5(4) . . . . ?
C30A C32A C33A S2A -83.9(5) . . . . ?
C34A S2A C33A C32A -178.0(3) . . . . ?
C33A S2A C34A C35A 78.2(4) . . . . ?
S2A C34A C35A C36A 67.0(5) . . . . ?
S2A C34A C35A C40A -117.2(4) . . . . ?
C40A C35A C36A C37A -3.7(6) . . . . ?
C34A C35A C36A C37A 172.2(4) . . . . ?
C35A C36A C37A C38A 2.1(6) . . . . ?
C35A C36A C37A C23A -174.7(4) . . . . ?
S3A C23A C37A C36A -176.1(3) . . . . ?
S3A C23A C37A C38A 7.3(6) . . . . ?
C36A C37A C38A C39A 0.7(6) . . . . ?
C23A C37A C38A C39A 177.4(4) . . . . ?
C37A C38A C39A C40A -1.8(6) . . . . ?
C37A C38A C39A C12A 177.5(4) . . . . ?
S1A C12A C39A C40A 75.0(5) . . . . ?
S1A C12A C39A C38A -104.3(4) . . . . ?
C38A C39A C40A C35A 0.1(6) . . . . ?
C12A C39A C40A C35A -179.2(4) . . . . ?
C36A C35A C40A C39A 2.6(6) . . . . ?
C34A C35A C40A C39A -173.3(4) . . . . ?
C2B N1B N2B C4B -0.2(4) . . . . ?
C1B N1B N2B C4B 179.9(3) . . . . ?
C13B N3B N4B C15B -0.9(4) . . . . ?
C1B N3B N4B C15B -177.2(3) . . . . ?
C24B N5B N6B C26B -0.4(4) . . . . ?
C1B N5B N6B C26B -179.1(3) . . . . ?
N2B N1B C1B N3B -32.6(5) . . . . ?
C2B N1B C1B N3B 147.5(4) . . . . ?
N2B N1B C1B N5B 94.1(4) . . . . ?
C2B N1B C1B N5B -85.7(5) . . . . ?
N4B N3B C1B N1B 87.6(4) . . . . ?
C13B N3B C1B N1B -88.1(4) . . . . ?
N4B N3B C1B N5B -39.1(5) . . . . ?
C13B N3B C1B N5B 145.1(4) . . . . ?
N6B N5B C1B N1B -54.4(5) . . . . ?
C24B N5B C1B N1B 127.0(4) . . . . ?
N6B N5B C1B N3B 72.1(4) . . . . ?
C24B N5B C1B N3B -106.5(4) . . . . ?
N2B N1B C2B C3B 0.8(4) . . . . ?
C1B N1B C2B C3B -179.3(3) . . . . ?
N1B C2B C3B C4B -1.0(4) . . . . ?
N1B N2B C4B C3B -0.5(4) . . . . ?
N1B N2B C4B C5B 179.9(3) . . . . ?
C2B C3B C4B N2B 1.0(5) . . . . ?
C2B C3B C4B C5B -179.5(4) . . . . ?
N2B C4B C5B C6B 148.2(4) . . . . ?
C3B C4B C5B C6B -31.3(6) . . . . ?
N2B C4B C5B C9B -32.7(5) . . . . ?
C3B C4B C5B C9B 147.8(4) . . . . ?
C9B C5B C6B C7B 0.4(6) . . . . ?
C4B C5B C6B C7B 179.5(4) . . . . ?
C5B C6B C7B C8B -0.4(7) . . . . ?
C6B C7B C8B C10B 0.6(6) . . . . ?
C6B C5B C9B C10B -0.7(6) . . . . ?
C4B C5B C9B C10B -179.8(4) . . . . ?
C5B C9B C10B C8B 1.0(6) . . . . ?
C5B C9B C10B C11B 179.7(4) . . . . ?
C7B C8B C10B C9B -0.9(6) . . . . ?
C7B C8B C10B C11B -179.7(4) . . . . ?
C9B C10B C11B S1B -98.0(4) . . . . ?
C8B C10B C11B S1B 80.8(4) . . . . ?
C12B S1B C11B C10B -179.1(6) . . . . ?
C12C S1B C11B C10B -171.8(5) . . . . ?
N4B N3B C13B C14B 1.3(5) . . . . ?
C1B N3B C13B C14B 177.4(4) . . . . ?
N3B C13B C14B C15B -1.1(5) . . . . ?
N3B N4B C15B C14B 0.2(4) . . . . ?
N3B N4B C15B C16B -179.7(3) . . . . ?
C13B C14B C15B N4B 0.5(5) . . . . ?
C13B C14B C15B C16B -179.5(4) . . . . ?
N4B C15B C16B C20B -34.0(6) . . . . ?
C14B C15B C16B C20B 146.1(5) . . . . ?
N4B C15B C16B C17B 146.7(4) . . . . ?
C14B C15B C16B C17B -33.2(7) . . . . ?
C20B C16B C17B C18B -0.5(7) . . . . ?
C15B C16B C17B C18B 178.8(4) . . . . ?
C16B C17B C18B C19B 0.1(8) . . . . ?
C17B C18B C19B C21B 0.7(9) . . . . ?
C17B C16B C20B C21B 0.0(7) . . . . ?
C15B C16B C20B C21B -179.3(4) . . . . ?
C18B C19B C21B C20B -1.2(8) . . . . ?
C18B C19B C21B C22B -179.9(5) . . . . ?
C16B C20B C21B C19B 0.8(7) . . . . ?
C16B C20B C21B C22B 179.5(4) . . . . ?
C19B C21B C22B S2B 83.8(6) . . . . ?
C20B C21B C22B S2B -94.8(5) . . . . ?
C23B S2B C22B C21B -173.8(5) . . . . ?
C23C S2B C22B C21B 179.7(5) . . . . ?
N6B N5B C24B C25B 0.3(5) . . . . ?
C1B N5B C24B C25B 179.0(4) . . . . ?
N5B C24B C25B C26B -0.1(5) . . . . ?
N5B N6B C26B C25B 0.3(5) . . . . ?
N5B N6B C26B C27B -179.7(5) . . . . ?
N5B N6B C26B C27C 176.3(5) . . . . ?
C24B C25B C26B N6B -0.1(5) . . . . ?
C24B C25B C26B C27B 179.9(5) . . . . ?
C24B C25B C26B C27C -175.3(6) . . . . ?
N6B C26B C27C C28C 169.0(5) . . . . ?
C25B C26B C27C C28C -16.0(10) . . . . ?
C27B C26B C27C C28C 15(4) . . . . ?
N6B C26B C27C C32C -14.5(7) . . . . ?
C25B C26B C27C C32C 160.5(5) . . . . ?
C27B C26B C27C C32C -168(5) . . . . ?
C32C C27C C28C C29C 0.0 . . . . ?
C26B C27C C28C C29C 176.5(8) . . . . ?
C27C C28C C29C C30C 0.0 . . . . ?
C28C C29C C30C C31C 0.0 . . . . ?
C29C C30C C31C C32C 0.0 . . . . ?
C29C C30C C31C C33C -179.97(9) . . . . ?
C30C C31C C32C C27C 0.0 . . . . ?
C33C C31C C32C C27C 179.97(9) . . . . ?
C28C C27C C32C C31C 0.0 . . . . ?
C26B C27C C32C C31C -176.5(8) . . . . ?
C11B S1B C12C C39C -73.3(15) . . . . ?
C12B S1B C12C C39C 48(6) . . . . ?
C22B S2B C23C C37C -73.4(11) . . . . ?
C23B S2B C23C C37C 130(4) . . . . ?
C30C C31C C33C S3C -64.5(9) . . . . ?
C32C C31C C33C S3C 115.5(9) . . . . ?
C34C S3C C33C C31C 171.5(9) . . . . ?
C33C S3C C34C C35C 68.9(13) . . . . ?
S3C C34C C35C C36C -106.0(10) . . . . ?
S3C C34C C35C C40C 74.1(11) . . . . ?
C40C C35C C36C C37C 0.0 . . . . ?
C34C C35C C36C C37C -179.9(3) . . . . ?
C35C C36C C37C C38C 0.0 . . . . ?
C35C C36C C37C C23C -179.8(3) . . . . ?
S2B C23C C37C C36C 103.6(10) . . . . ?
S2B C23C C37C C38C -76.2(10) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C23C C37C C38C C39C 179.9(2) . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C37C C38C C39C C12C 179.9(3) . . . . ?
S1B C12C C39C C40C -73.4(13) . . . . ?
S1B C12C C39C C38C 106.7(13) . . . . ?
C38C C39C C40C C35C 0.0 . . . . ?
C12C C39C C40C C35C -179.9(3) . . . . ?
C36C C35C C40C C39C 0.0 . . . . ?
C34C C35C C40C C39C 179.9(2) . . . . ?
N6B C26B C27B C28B -163.9(4) . . . . ?
C25B C26B C27B C28B 16.1(8) . . . . ?
C27C C26B C27B C28B -136(5) . . . . ?
N6B C26B C27B C32B 10.7(8) . . . . ?
C25B C26B C27B C32B -169.3(4) . . . . ?
C27C C26B C27B C32B 39(4) . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C26B C27B C28B C29B 174.6(7) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C29B C30B C31B C33B -170.3(7) . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C33B C31B C32B C27B 170.8(6) . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
C26B C27B C32B C31B -174.6(7) . . . . ?
C11B S1B C12B C39B -58.5(19) . . . . ?
C12C S1B C12B C39B -118(9) . . . . ?
C22B S2B C23B C37B -66.3(9) . . . . ?
C23C S2B C23B C37B -42(2) . . . . ?
C32B C31B C33B S3B -90.1(8) . . . . ?
C30B C31B C33B S3B 80.5(8) . . . . ?
C34B S3B C33B C31B -172.7(7) . . . . ?
C33B S3B C34B C35B -104.3(7) . . . . ?
S3B C34B C35B C36B -73.7(6) . . . . ?
S3B C34B C35B C40B 106.4(6) . . . . ?
C40B C35B C36B C37B 0.0 . . . . ?
C34B C35B C36B C37B -179.8(3) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C35B C36B C37B C23B 180.0(2) . . . . ?
S2B C23B C37B C38B -92.4(7) . . . . ?
S2B C23B C37B C36B 87.6(7) . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C23B C37B C38B C39B 180.0(3) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C37B C38B C39B C12B 179.8(3) . . . . ?
S1B C12B C39B C38B 99.5(17) . . . . ?
S1B C12B C39B C40B -80.7(17) . . . . ?
C38B C39B C40B C35B 0.0 . . . . ?
C12B C39B C40B C35B -179.8(2) . . . . ?
C36B C35B C40B C39B 0.0 . . . . ?
C34B C35B C40B C39B 179.8(2) . . . . ?
