#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312734.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_4312734
loop_
_publ_author_name
'Paula Morehouse'
'Md. Alamgir Hossain'
'José M. Llinares'
'Douglas Powell'
'Kristin Bowman-James'
_publ_contact_author
; 
   Prof. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas 
   Malott Hall, Room 2010
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644278
_publ_section_title
;
 A Ditopic Azacryptate Proton Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8133
_journal_paper_doi               10.1021/ic034972u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C78 H90 N8 O12 S6), (C2 H3 N)1.5, (C H Cl3)0.183'
_chemical_formula_sum            'C81.18 H94.68 Cl0.55 N9.5 O12 S6'
_chemical_formula_weight         1607.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   21.9335(6)
_cell_length_b                   21.9335(6)
_cell_length_c                   65.463(3)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.23
_cell_volume                     27273.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            58095
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -0.11
_diffrn_standards_number         286
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10196
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                4885
_reflns_number_total             11906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034972usi20030815_122818_2.cif
_cod_data_source_block           compound_L_
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C81.18 H94.68 Cl0.55 N9.50 O12 S6'
_cod_database_code               4312734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.72148(6) 0.14983(6) 0.478713(17) 0.0722(3) Uani 1 1 d . . .
S2A S 0.69188(6) 0.13759(6) 0.581176(15) 0.0681(3) Uani 1 1 d . . .
N1A N 0.6667 0.3333 0.49038(8) 0.0569(14) Uani 1 3 d S . .
C2A C 0.67808(19) 0.27525(18) 0.49600(6) 0.0599(10) Uani 1 1 d . . .
H2AA H 0.6532 0.2538 0.5086 0.072 Uiso 1 1 calc R . .
H2AB H 0.7279 0.2932 0.4983 0.072 Uiso 1 1 calc R . .
C3A C 0.65205(19) 0.22001(18) 0.47912(5) 0.0593(10) Uani 1 1 d . . .
H3AA H 0.6043 0.2075 0.4755 0.071 Uiso 1 1 calc R . .
H3AB H 0.6814 0.2400 0.4671 0.071 Uiso 1 1 calc R . .
N4A N 0.65321(16) 0.15586(15) 0.48520(4) 0.0608(8) Uani 1 1 d . . .
C5A C 0.5845(2) 0.0912(2) 0.48721(6) 0.0694(11) Uani 1 1 d . . .
H5AA H 0.5913 0.0510 0.4885 0.083 Uiso 1 1 calc R . .
H5AB H 0.5566 0.0847 0.4750 0.083 Uiso 1 1 calc R . .
C6A C 0.5460(2) 0.09607(18) 0.50578(6) 0.0592(10) Uani 1 1 d . . .
C7A C 0.57035(19) 0.09358(17) 0.52492(6) 0.0560(10) Uani 1 1 d . . .
H7A H 0.6081 0.0857 0.5261 0.067 Uiso 1 1 calc R . .
C8A C 0.4904(2) 0.1076(2) 0.50402(7) 0.0755(12) Uani 1 1 d . . .
H8A H 0.4738 0.1097 0.4911 0.091 Uiso 1 1 calc R . .
C9A C 0.4594(2) 0.1158(2) 0.52093(8) 0.0861(14) Uani 1 1 d . . .
H9A H 0.4212 0.1229 0.5195 0.103 Uiso 1 1 calc R . .
C10A C 0.4840(2) 0.1138(2) 0.54030(7) 0.0741(12) Uani 1 1 d . . .
H10A H 0.4629 0.1199 0.5518 0.089 Uiso 1 1 calc R . .
C11A C 0.54050(19) 0.10243(17) 0.54228(6) 0.0576(10) Uani 1 1 d . . .
C12A C 0.5688(2) 0.1004(2) 0.56330(6) 0.0693(11) Uani 1 1 d . . .
H12A H 0.5441 0.1117 0.5736 0.083 Uiso 1 1 calc R . .
H12B H 0.5604 0.0534 0.5660 0.083 Uiso 1 1 calc R . .
N13A N 0.64533(16) 0.15145(14) 0.56460(4) 0.0583(8) Uani 1 1 d . . .
C14A C 0.66938(19) 0.22541(17) 0.55954(5) 0.0576(10) Uani 1 1 d . . .
H14A H 0.6548 0.2276 0.5457 0.069 Uiso 1 1 calc R . .
H14B H 0.7204 0.2516 0.5599 0.069 Uiso 1 1 calc R . .
C15A C 0.64199(18) 0.26074(18) 0.57366(6) 0.0582(10) Uani 1 1 d . . .
H15A H 0.5909 0.2344 0.5737 0.070 Uiso 1 1 calc R . .
H15B H 0.6584 0.2612 0.5875 0.070 Uiso 1 1 calc R . .
N16A N 0.6667 0.3333 0.56685(8) 0.0548(14) Uani 1 3 d S . .
O17A O 0.78139(14) 0.21732(16) 0.48259(5) 0.0863(9) Uani 1 1 d . . .
O18A O 0.71500(17) 0.08890(16) 0.48866(5) 0.0986(10) Uani 1 1 d . . .
C19A C 0.7165(2) 0.1357(2) 0.45216(6) 0.0649(11) Uani 1 1 d . . .
C20A C 0.7582(2) 0.1905(2) 0.43905(7) 0.0817(13) Uani 1 1 d . . .
H20A H 0.7900 0.2345 0.4443 0.098 Uiso 1 1 calc R . .
C21A C 0.7527(2) 0.1803(2) 0.41817(7) 0.0910(15) Uani 1 1 d . . .
H21A H 0.7806 0.2177 0.4095 0.109 Uiso 1 1 calc R . .
C22A C 0.7069(2) 0.1159(3) 0.41002(7) 0.0827(13) Uani 1 1 d . . .
C23A C 0.6658(3) 0.0618(2) 0.42281(7) 0.0924(15) Uani 1 1 d . . .
H23A H 0.6344 0.0180 0.4173 0.111 Uiso 1 1 calc R . .
C24A C 0.6700(2) 0.0706(2) 0.44401(7) 0.0825(13) Uani 1 1 d . . .
H24A H 0.6417 0.0330 0.4525 0.099 Uiso 1 1 calc R . .
C25A C 0.7012(3) 0.1046(3) 0.38722(8) 0.123(2) Uani 1 1 d . . .
H25A H 0.7050 0.0640 0.3840 0.185 Uiso 1 1 d R . .
H25B H 0.7385 0.1452 0.3806 0.185 Uiso 1 1 d R . .
H25C H 0.6566 0.0975 0.3826 0.185 Uiso 1 1 d R . .
O26A O 0.65616(16) 0.06311(14) 0.58468(4) 0.0865(9) Uani 1 1 d . . .
O27A O 0.70893(17) 0.18220(17) 0.59845(4) 0.0929(9) Uani 1 1 d . . .
C28A C 0.7713(2) 0.1630(2) 0.56828(6) 0.0644(11) Uani 1 1 d . . .
C29A C 0.7709(2) 0.1414(2) 0.54832(7) 0.0780(12) Uani 1 1 d . . .
H29A H 0.7285 0.1166 0.5413 0.094 Uiso 1 1 calc R . .
C30A C 0.8324(2) 0.1561(2) 0.53882(7) 0.0885(14) Uani 1 1 d . . .
H30A H 0.8316 0.1413 0.5255 0.106 Uiso 1 1 calc R . .
C31A C 0.8966(3) 0.1935(3) 0.54926(9) 0.0928(15) Uani 1 1 d . . .
C32A C 0.8957(3) 0.2147(3) 0.56915(8) 0.0957(16) Uani 1 1 d . . .
H32A H 0.9378 0.2390 0.5763 0.115 Uiso 1 1 calc R . .
C33A C 0.8341(3) 0.2006(2) 0.57839(7) 0.0843(13) Uani 1 1 d . . .
H33A H 0.8348 0.2164 0.5916 0.101 Uiso 1 1 calc R . .
C34A C 0.9654(3) 0.2106(3) 0.53883(10) 0.135(2) Uani 1 1 d . . .
H34A H 1.0040 0.2382 0.5479 0.202 Uiso 1 1 d R . .
H34B H 0.9708 0.2368 0.5266 0.202 Uiso 1 1 d R . .
H34C H 0.9648 0.1677 0.5355 0.202 Uiso 1 1 d R . .
S1B S 0.90871(6) 0.15714(6) 0.392662(17) 0.0745(3) Uani 1 1 d . . .
S2B S 0.97405(6) 0.20142(6) 0.291261(16) 0.0765(3) Uani 1 1 d D . .
N1B N 1.0000 0.0000 0.38340(8) 0.0659(15) Uani 1 3 d S . .
C2B C 0.9764(2) 0.0492(2) 0.37700(6) 0.0699(11) Uani 1 1 d . . .
H2BA H 0.9258 0.0237 0.3751 0.084 Uiso 1 1 calc R . .
H2BB H 0.9982 0.0706 0.3641 0.084 Uiso 1 1 calc R . .
C3B C 0.9959(2) 0.1063(2) 0.39298(6) 0.0687(11) Uani 1 1 d . . .
H3BA H 0.9688 0.0852 0.4053 0.082 Uiso 1 1 calc R . .
H3BB H 1.0453 0.1266 0.3964 0.082 Uiso 1 1 calc R . .
N4B N 0.98284(17) 0.16250(16) 0.38608(5) 0.0680(9) Uani 1 1 d . . .
C5B C 1.0458(2) 0.2332(2) 0.38469(6) 0.0724(12) Uani 1 1 d . . .
H5BA H 1.0710 0.2450 0.3976 0.087 Uiso 1 1 calc R . .
H5BB H 1.0316 0.2678 0.3820 0.087 Uiso 1 1 calc R . .
C6B C 1.0940(2) 0.23536(19) 0.36774(6) 0.0612(10) Uani 1 1 d . . .
C7B C 1.07483(19) 0.23481(18) 0.34755(6) 0.0602(10) Uani 1 1 d . . .
H7B H 1.0339 0.2360 0.3446 0.072 Uiso 1 1 calc R . .
C8B C 1.1552(2) 0.2347(2) 0.37186(7) 0.0713(12) Uani 1 1 d . . .
H8B H 1.1692 0.2358 0.3853 0.086 Uiso 1 1 calc R . .
C9B C 1.1957(2) 0.2323(2) 0.35627(7) 0.0749(12) Uani 1 1 d . . .
H9B H 1.2369 0.2317 0.3592 0.090 Uiso 1 1 calc R . .
C10B C 1.1755(2) 0.2308(2) 0.33642(7) 0.0693(11) Uani 1 1 d . . .
H10B H 1.2028 0.2287 0.3259 0.083 Uiso 1 1 calc R . .
C11B C 1.11467(19) 0.23258(18) 0.33181(5) 0.0547(9) Uani 1 1 d . B .
C12B C 1.09325(19) 0.2328(2) 0.30973(6) 0.0650(11) Uani 1 1 d . . .
H12C H 1.1007 0.2791 0.3063 0.078 Uiso 1 1 calc R B .
H12D H 1.1228 0.2232 0.3008 0.078 Uiso 1 1 calc R . .
N13B N 1.01901(16) 0.17989(15) 0.30615(5) 0.0616(8) Uani 1 1 d D A .
C14B C 0.9935(3) 0.1052(3) 0.31314(11) 0.068(2) Uani 0.566(7) 1 d PD A 1
H14C H 1.0081 0.1056 0.3271 0.081 Uiso 0.566(7) 1 calc PR A 1
H14D H 0.9424 0.0785 0.3127 0.081 Uiso 0.566(7) 1 calc PR A 1
C15B C 1.0227(4) 0.0703(3) 0.29969(11) 0.081(3) Uani 0.566(7) 1 d PD A 1
H15C H 1.0055 0.0666 0.2858 0.098 Uiso 0.566(7) 1 calc PR A 1
H15D H 1.0737 0.0979 0.2994 0.098 Uiso 0.566(7) 1 calc PR A 1
C14' C 1.0074(5) 0.1101(3) 0.29817(11) 0.058(3) Uani 0.434(7) 1 d PD A 2
H14E H 0.9598 0.0824 0.2930 0.069 Uiso 0.434(7) 1 calc PR A 2
H14F H 1.0398 0.1181 0.2870 0.069 Uiso 0.434(7) 1 calc PR A 2
C15' C 1.0191(5) 0.0706(4) 0.31509(13) 0.068(3) Uani 0.434(7) 1 d PD A 2
H15E H 1.0681 0.0957 0.3192 0.082 Uiso 0.434(7) 1 calc PR A 2
H15F H 0.9905 0.0671 0.3268 0.082 Uiso 0.434(7) 1 calc PR A 2
N16B N 1.0000 0.0000 0.30791(10) 0.0714(17) Uani 1 3 d SD . .
O17B O 0.85637(15) 0.08482(16) 0.39122(5) 0.0942(10) Uani 1 1 d . . .
O18B O 0.90265(17) 0.20882(17) 0.38104(5) 0.0986(10) Uani 1 1 d . . .
C19B C 0.9167(2) 0.1815(2) 0.41844(6) 0.0681(11) Uani 1 1 d . . .
C20B C 0.8943(3) 0.1316(2) 0.43333(8) 0.0955(15) Uani 1 1 d . . .
H20B H 0.8726 0.0841 0.4299 0.115 Uiso 1 1 calc R . .
C21B C 0.9040(3) 0.1521(3) 0.45365(8) 0.1066(17) Uani 1 1 d . . .
H21B H 0.8883 0.1178 0.4638 0.128 Uiso 1 1 calc R . .
C22B C 0.9359(2) 0.2212(3) 0.45919(7) 0.0901(15) Uani 1 1 d . . .
C23B C 0.9555(2) 0.2698(3) 0.44400(8) 0.0956(16) Uani 1 1 d . . .
H23B H 0.9754 0.3170 0.4475 0.115 Uiso 1 1 calc R . .
C24B C 0.9470(2) 0.2515(2) 0.42378(7) 0.0832(13) Uani 1 1 d . . .
H24B H 0.9615 0.2860 0.4137 0.100 Uiso 1 1 calc R . .
C25B C 0.9476(3) 0.2428(3) 0.48152(8) 0.137(2) Uani 1 1 d . . .
H25D H 0.9084 0.2090 0.4895 0.205 Uiso 1 1 d R . .
H25E H 0.9519 0.2883 0.4830 0.205 Uiso 1 1 d R . .
H25F H 0.9900 0.2448 0.4863 0.205 Uiso 1 1 d R . .
O26B O 1.0015(5) 0.2735(2) 0.29851(12) 0.090(3) Uani 0.434(8) 1 d PDU B 1
O27B O 0.9696(5) 0.1911(5) 0.26924(6) 0.094(3) Uani 0.434(8) 1 d PDU B 1
O26' O 1.0061(5) 0.27698(19) 0.28883(12) 0.104(2) Uani 0.566(8) 1 d PDU B 2
O27' O 0.9646(4) 0.1587(4) 0.27322(8) 0.098(2) Uani 0.566(8) 1 d PDU B 2
C28B C 0.8891(2) 0.15854(19) 0.30214(6) 0.0618(10) Uani 1 1 d . B .
C29B C 0.8796(2) 0.1707(2) 0.32263(7) 0.0789(13) Uani 1 1 d . . .
H29B H 0.9183 0.1990 0.3308 0.095 Uiso 1 1 calc R B .
C30B C 0.8122(3) 0.1402(3) 0.33051(7) 0.0903(14) Uani 1 1 d . B .
H30B H 0.8057 0.1495 0.3440 0.108 Uiso 1 1 calc R . .
C31B C 0.7539(2) 0.0960(2) 0.31875(7) 0.0831(13) Uani 1 1 d . . .
C32B C 0.7652(2) 0.0850(3) 0.29899(7) 0.0961(16) Uani 1 1 d . B .
H32B H 0.7269 0.0559 0.2908 0.115 Uiso 1 1 calc R . .
C33B C 0.8319(2) 0.1158(2) 0.29075(7) 0.0856(14) Uani 1 1 d . . .
H33B H 0.8377 0.1070 0.2772 0.103 Uiso 1 1 calc R B .
C34B C 0.6822(3) 0.0628(3) 0.32788(8) 0.129(2) Uani 1 1 d . B .
H34D H 0.6481 0.0335 0.3179 0.193 Uiso 1 1 d R . .
H34E H 0.6724 0.0988 0.3323 0.193 Uiso 1 1 d R . .
H34F H 0.6800 0.0347 0.3394 0.193 Uiso 1 1 d R . .
Cl1S Cl 1.0495(3) 0.08592(16) 0.44505(7) 0.153(2) Uani 0.362(4) 1 d PD . .
C1S C 1.0000 0.0000 0.43726(19) 0.053(4) Uani 0.362(4) 3 d SPD . .
H1S H 1.0000 0.0000 0.4223 0.064 Uiso 0.362(4) 3 calc SPR . .
N1T N 0.8916(11) 0.4175(13) 0.4039(3) 0.124(3) Uani 0.1597(3) 1 d PDU C 1
C2T C 0.8985(14) 0.3973(15) 0.4186(3) 0.117(3) Uani 0.1597(3) 1 d PDU C 1
C3T C 0.8895(18) 0.3754(19) 0.4401(3) 0.117(4) Uani 0.1597(3) 1 d PDU C 1
H3TA H 0.8902 0.3321 0.4413 0.175 Uiso 0.1597(3) 1 d PR C 1
H3TB H 0.8454 0.3687 0.4451 0.175 Uiso 0.1597(3) 1 d PR C 1
H3TC H 0.9273 0.4112 0.4480 0.175 Uiso 0.1597(3) 1 d PR C 1
N1U N 0.8951(4) 0.4078(18) 0.4285(4) 0.118(3) Uani 0.1793(11) 1 d PDU D 2
C2U C 0.8402(4) 0.3948(13) 0.4259(5) 0.115(3) Uani 0.1793(11) 1 d PDU D 2
C3U C 0.7634(3) 0.3602(5) 0.42417(19) 0.096(4) Uani 0.1793(11) 1 d PDU D 2
H3UA H 0.7484 0.3931 0.4278 0.144 Uiso 0.1793(11) 1 d PR D 2
H3UB H 0.7440 0.3217 0.4336 0.144 Uiso 0.1793(11) 1 d PR D 2
H3UC H 0.7474 0.3429 0.4106 0.144 Uiso 0.1793(11) 1 d PR D 2
N1V N 0.8343(3) 0.3619(5) 0.40071(19) 0.124(3) Uani 0.319(3) 1 d PRDU E 3
C2V C 0.8184(3) 0.3548(5) 0.38442(19) 0.136(4) Uani 0.319(3) 1 d PRDU E 3
C3V C 0.7807(3) 0.3214(5) 0.36547(19) 0.155(6) Uani 0.319(3) 1 d PRDU E 3
H3VA H 0.7935 0.3575 0.3553 0.232 Uiso 0.319(3) 1 d PR E 3
H3VB H 0.7309 0.2982 0.3678 0.232 Uiso 0.319(3) 1 d PR E 3
H3VC H 0.7934 0.2878 0.3608 0.232 Uiso 0.319(3) 1 d PR E 3
N1W N 0.8845(9) 0.4024(17) 0.4322(2) 0.114(3) Uani 0.219(4) 1 d PDU F 4
C2W C 0.8730(9) 0.4047(15) 0.4158(2) 0.120(2) Uani 0.219(4) 1 d PDU F 4
C3W C 0.8368(13) 0.3919(15) 0.3961(3) 0.126(4) Uani 0.219(4) 1 d PDU F 4
H3WA H 0.8570 0.4345 0.3882 0.189 Uiso 0.219(4) 1 d PR F 4
H3WB H 0.7873 0.3741 0.3978 0.189 Uiso 0.219(4) 1 d PR F 4
H3WC H 0.8441 0.3574 0.3892 0.189 Uiso 0.219(4) 1 d PR F 4
N1X N 0.6667 0.3333 0.4251(5) 0.091(5) Uiso 0.123(3) 3 d SPDU . 5
C2X C 0.7227(4) 0.3549(16) 0.4214(5) 0.097(4) Uiso 0.123(3) 1 d PDU . 5
C3X C 0.7974(6) 0.376(2) 0.4206(7) 0.109(3) Uiso 0.123(3) 1 d PDU . 5
H3XA H 0.8053 0.3502 0.4101 0.163 Uiso 0.123(3) 1 d PR . 5
H3XB H 0.8113 0.3666 0.4335 0.163 Uiso 0.123(3) 1 d PR . 5
H3XC H 0.8247 0.4256 0.4177 0.163 Uiso 0.123(3) 1 d PR . 5
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
O17A S1A O18A 119.9(2) . . ?
O17A S1A N4A 106.10(16) . . ?
O18A S1A N4A 107.01(18) . . ?
O17A S1A C19A 107.58(19) . . ?
O18A S1A C19A 108.48(19) . . ?
N4A S1A C19A 107.13(18) . . ?
O27A S2A O26A 117.65(19) . . ?
O27A S2A N13A 112.25(17) . . ?
O26A S2A N13A 106.52(17) . . ?
O27A S2A C28A 106.7(2) . . ?
O26A S2A C28A 109.19(17) . . ?
N13A S2A C28A 103.67(17) . . ?
C2A N1A C2A 113.91(19) . 2_655 ?
C2A N1A C2A 113.91(19) . 3_665 ?
C2A N1A C2A 113.91(19) 2_655 3_665 ?
N1A C2A C3A 110.5(3) . . ?
N4A C3A C2A 112.6(3) . . ?
C5A N4A C3A 116.5(3) . . ?
C5A N4A S1A 119.1(3) . . ?
C3A N4A S1A 117.6(2) . . ?
N4A C5A C6A 110.0(3) . . ?
C8A C6A C7A 119.0(4) . . ?
C8A C6A C5A 121.7(4) . . ?
C7A C6A C5A 119.2(4) . . ?
C11A C7A C6A 121.8(4) . . ?
C9A C8A C6A 120.6(4) . . ?
C8A C9A C10A 120.7(4) . . ?
C11A C10A C9A 119.3(4) . . ?
C7A C11A C10A 118.7(4) . . ?
C7A C11A C12A 121.0(4) . . ?
C10A C11A C12A 120.3(4) . . ?
N13A C12A C11A 110.8(3) . . ?
C14A N13A C12A 117.8(3) . . ?
C14A N13A S2A 116.5(2) . . ?
C12A N13A S2A 118.6(2) . . ?
N13A C14A C15A 114.4(3) . . ?
N16A C15A C14A 110.1(3) . . ?
C15A N16A C15A 111.2(2) . 2_655 ?
C15A N16A C15A 111.2(2) . 3_665 ?
C15A N16A C15A 111.2(2) 2_655 3_665 ?
C24A C19A C20A 118.9(4) . . ?
C24A C19A S1A 120.8(3) . . ?
C20A C19A S1A 120.2(3) . . ?
C21A C20A C19A 120.5(4) . . ?
C22A C21A C20A 120.9(4) . . ?
C23A C22A C21A 119.0(4) . . ?
C23A C22A C25A 120.1(4) . . ?
C21A C22A C25A 120.9(5) . . ?
C22A C23A C24A 121.4(4) . . ?
C19A C24A C23A 119.3(4) . . ?
C33A C28A C29A 119.4(4) . . ?
C33A C28A S2A 119.9(3) . . ?
C29A C28A S2A 120.6(3) . . ?
C30A C29A C28A 120.7(4) . . ?
C29A C30A C31A 120.0(5) . . ?
C32A C31A C30A 118.4(5) . . ?
C32A C31A C34A 121.2(5) . . ?
C30A C31A C34A 120.5(5) . . ?
C33A C32A C31A 121.2(5) . . ?
C32A C33A C28A 120.3(5) . . ?
O17B S1B O18B 120.5(2) . . ?
O17B S1B N4B 106.44(18) . . ?
O18B S1B N4B 106.75(19) . . ?
O17B S1B C19B 107.8(2) . . ?
O18B S1B C19B 107.9(2) . . ?
N4B S1B C19B 106.76(18) . . ?
O26' S2B O27B 91.5(4) . . ?
O26' S2B O27' 118.6(4) . . ?
O27B S2B O27' 28.3(4) . . ?
O26' S2B O26B 25.4(3) . . ?
O27B S2B O26B 116.7(4) . . ?
O27' S2B O26B 144.0(4) . . ?
O26' S2B N13B 112.5(4) . . ?
O27B S2B N13B 123.7(5) . . ?
O27' S2B N13B 102.2(3) . . ?
O26B S2B N13B 98.0(4) . . ?
O26' S2B C28B 115.7(4) . . ?
O27B S2B C28B 110.3(4) . . ?
O27' S2B C28B 102.2(3) . . ?
O26B S2B C28B 101.5(4) . . ?
N13B S2B C28B 103.70(18) . . ?
C2B N1B C2B 112.2(2) 2_645 . ?
C2B N1B C2B 112.2(2) 2_645 3_765 ?
C2B N1B C2B 112.2(2) . 3_765 ?
N1B C2B C3B 110.5(3) . . ?
N4B C3B C2B 112.8(3) . . ?
C3B N4B C5B 115.3(3) . . ?
C3B N4B S1B 117.7(3) . . ?
C5B N4B S1B 117.9(3) . . ?
N4B C5B C6B 110.4(3) . . ?
C8B C6B C7B 118.7(4) . . ?
C8B C6B C5B 121.6(4) . . ?
C7B C6B C5B 119.6(4) . . ?
C11B C7B C6B 121.5(4) . . ?
C9B C8B C6B 120.6(4) . . ?
C10B C9B C8B 120.0(4) . . ?
C9B C10B C11B 120.7(4) . . ?
C7B C11B C10B 118.5(4) . . ?
C7B C11B C12B 120.8(3) . . ?
C10B C11B C12B 120.7(3) . . ?
N13B C12B C11B 111.8(3) . . ?
C12B N13B C14B 118.1(4) . . ?
C12B N13B C14' 114.4(4) . . ?
C14B N13B C14' 39.2(4) . . ?
C12B N13B S2B 117.5(2) . . ?
C14B N13B S2B 123.3(3) . . ?
C14' N13B S2B 105.6(4) . . ?
C15B C14B N13B 110.7(4) . . ?
N16B C15B C14B 108.3(4) . . ?
C15' C14' N13B 109.7(5) . . ?
N16B C15' C14' 109.3(5) . . ?
C15' N16B C15' 110.2(4) . 2_645 ?
C15' N16B C15' 110.2(4) . 3_765 ?
C15' N16B C15' 110.2(4) 2_645 3_765 ?
C15' N16B C15B 120.9(5) . 2_645 ?
C15' N16B C15B 40.4(4) 2_645 2_645 ?
C15' N16B C15B 127.0(6) 3_765 2_645 ?
C15' N16B C15B 40.4(4) . . ?
C15' N16B C15B 127.0(6) 2_645 . ?
C15' N16B C15B 120.9(5) 3_765 . ?
C15B N16B C15B 107.3(4) 2_645 . ?
C15' N16B C15B 127.0(6) . 3_765 ?
C15' N16B C15B 120.9(5) 2_645 3_765 ?
C15' N16B C15B 40.4(4) 3_765 3_765 ?
C15B N16B C15B 107.3(4) 2_645 3_765 ?
C15B N16B C15B 107.3(4) . 3_765 ?
C20B C19B C24B 119.6(4) . . ?
C20B C19B S1B 120.3(3) . . ?
C24B C19B S1B 120.2(3) . . ?
C19B C20B C21B 119.4(5) . . ?
C22B C21B C20B 121.8(5) . . ?
C23B C22B C21B 117.5(5) . . ?
C23B C22B C25B 121.4(5) . . ?
C21B C22B C25B 121.1(5) . . ?
C22B C23B C24B 122.3(5) . . ?
C23B C24B C19B 119.4(4) . . ?
C33B C28B C29B 118.9(4) . . ?
C33B C28B S2B 120.9(3) . . ?
C29B C28B S2B 120.1(3) . . ?
C30B C29B C28B 119.3(4) . . ?
C29B C30B C31B 121.4(4) . . ?
C32B C31B C30B 117.6(4) . . ?
C32B C31B C34B 122.5(5) . . ?
C30B C31B C34B 119.9(5) . . ?
C31B C32B C33B 121.9(4) . . ?
C28B C33B C32B 120.9(4) . . ?
Cl1S C1S Cl1S 111.6(4) . 2_645 ?
Cl1S C1S Cl1S 111.6(4) . 3_765 ?
Cl1S C1S Cl1S 111.6(4) 2_645 3_765 ?
N1T C2T C3T 161(2) . . ?
N1U C2U C3U 166(2) . . ?
N1V C2V C3V 160.5 . . ?
N1W C2W C3W 163.0(18) . . ?
C2X N1X C2X 115.1(13) . 3_665 ?
C2X N1X C2X 115.1(13) . 2_655 ?
C2X N1X C2X 115.1(13) 3_665 2_655 ?
N1X C2X C3X 167(3) . . ?
N1X C2X C2X 32.5(7) . 3_665 ?
C3X C2X C2X 143(3) . 3_665 ?
N1X C2X C2X 32.5(7) . 2_655 ?
C3X C2X C2X 156(3) . 2_655 ?
C2X C2X C2X 60.000(13) 3_665 2_655 ?
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 O17A 1.427(3) . ?
S1A O18A 1.428(3) . ?
S1A N4A 1.624(3) . ?
S1A C19A 1.759(4) . ?
S2A O27A 1.418(3) . ?
S2A O26A 1.434(3) . ?
S2A N13A 1.619(3) . ?
S2A C28A 1.757(4) . ?
N1A C2A 1.463(4) . ?
N1A C2A 1.463(4) 2_655 ?
N1A C2A 1.463(4) 3_665 ?
C2A C3A 1.524(5) . ?
C3A N4A 1.475(4) . ?
N4A C5A 1.470(4) . ?
C5A C6A 1.514(5) . ?
C6A C8A 1.368(6) . ?
C6A C7A 1.374(5) . ?
C7A C11A 1.373(5) . ?
C8A C9A 1.359(6) . ?
C9A C10A 1.388(6) . ?
C10A C11A 1.386(5) . ?
C11A C12A 1.519(5) . ?
C12A N13A 1.482(4) . ?
N13A C14A 1.471(4) . ?
C14A C15A 1.510(5) . ?
C15A N16A 1.471(4) . ?
N16A C15A 1.471(4) 2_655 ?
N16A C15A 1.471(4) 3_665 ?
C19A C24A 1.382(5) . ?
C19A C20A 1.385(5) . ?
C20A C21A 1.381(6) . ?
C21A C22A 1.367(6) . ?
C22A C23A 1.361(6) . ?
C22A C25A 1.508(6) . ?
C23A C24A 1.398(6) . ?
C28A C33A 1.372(6) . ?
C28A C29A 1.389(5) . ?
C29A C30A 1.369(6) . ?
C30A C31A 1.403(6) . ?
C31A C32A 1.386(7) . ?
C31A C34A 1.522(7) . ?
C32A C33A 1.366(6) . ?
S1B O17B 1.422(3) . ?
S1B O18B 1.425(3) . ?
S1B N4B 1.629(3) . ?
S1B C19B 1.752(4) . ?
S2B O26' 1.449(3) . ?
S2B O27B 1.455(3) . ?
S2B O27' 1.457(3) . ?
S2B O26B 1.460(3) . ?
S2B N13B 1.616(3) . ?
S2B C28B 1.764(4) . ?
N1B C2B 1.471(4) 2_645 ?
N1B C2B 1.471(4) . ?
N1B C2B 1.471(4) 3_765 ?
C2B C3B 1.519(5) . ?
C3B N4B 1.470(5) . ?
N4B C5B 1.477(5) . ?
C5B C6B 1.516(5) . ?
C6B C8B 1.377(5) . ?
C6B C7B 1.385(5) . ?
C7B C11B 1.368(5) . ?
C8B C9B 1.370(5) . ?
C9B C10B 1.369(5) . ?
C10B C11B 1.387(5) . ?
C11B C12B 1.521(5) . ?
C12B N13B 1.471(4) . ?
N13B C14B 1.514(6) . ?
N13B C14' 1.514(6) . ?
C14B C15B 1.504(7) . ?
C15B N16B 1.465(5) . ?
C14' C15' 1.505(7) . ?
C15' N16B 1.465(6) . ?
N16B C15' 1.465(6) 2_645 ?
N16B C15' 1.465(6) 3_765 ?
N16B C15B 1.465(6) 2_645 ?
N16B C15B 1.465(5) 3_765 ?
C19B C20B 1.361(6) . ?
C19B C24B 1.378(5) . ?
C20B C21B 1.386(6) . ?
C21B C22B 1.362(7) . ?
C22B C23B 1.360(7) . ?
C22B C25B 1.519(6) . ?
C23B C24B 1.369(6) . ?
C28B C33B 1.354(5) . ?
C28B C29B 1.404(5) . ?
C29B C30B 1.383(6) . ?
C30B C31B 1.389(6) . ?
C31B C32B 1.362(6) . ?
C31B C34B 1.488(6) . ?
C32B C33B 1.378(6) . ?
Cl1S C1S 1.716(3) . ?
C1S Cl1S 1.716(3) 2_645 ?
C1S Cl1S 1.716(3) 3_765 ?
N1T C2T 1.106(4) . ?
C2T C3T 1.467(4) . ?
N1U C2U 1.104(4) . ?
C2U C3U 1.466(4) . ?
N1V C2V 1.1086 . ?
C2V C3V 1.4670 . ?
N1W C2W 1.107(4) . ?
C2W C3W 1.466(4) . ?
N1X C2X 1.102(4) . ?
N1X C2X 1.102(4) 3_665 ?
N1X C2X 1.102(4) 2_655 ?
C2X C3X 1.464(4) . ?
C2X C2X 1.859(12) 3_665 ?
C2X C2X 1.859(12) 2_655 ?
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 C2A C3A -139.7(4) 2_655 . . . ?
C2A N1A C2A C3A 87.3(5) 3_665 . . . ?
N1A C2A C3A N4A -172.0(3) . . . . ?
C2A C3A N4A C5A 113.3(3) . . . . ?
C2A C3A N4A S1A -95.8(3) . . . . ?
O17A S1A N4A C5A -166.9(3) . . . . ?
O18A S1A N4A C5A -37.8(3) . . . . ?
C19A S1A N4A C5A 78.4(3) . . . . ?
O17A S1A N4A C3A 42.9(3) . . . . ?
O18A S1A N4A C3A 172.0(3) . . . . ?
C19A S1A N4A C3A -71.8(3) . . . . ?
C3A N4A C5A C6A -70.6(4) . . . . ?
S1A N4A C5A C6A 138.9(3) . . . . ?
N4A C5A C6A C8A 105.5(4) . . . . ?
N4A C5A C6A C7A -70.1(4) . . . . ?
C8A C6A C7A C11A -0.1(5) . . . . ?
C5A C6A C7A C11A 175.6(3) . . . . ?
C7A C6A C8A C9A -0.5(6) . . . . ?
C5A C6A C8A C9A -176.1(4) . . . . ?
C6A C8A C9A C10A 0.9(7) . . . . ?
C8A C9A C10A C11A -0.7(6) . . . . ?
C6A C7A C11A C10A 0.4(5) . . . . ?
C6A C7A C11A C12A -179.2(3) . . . . ?
C9A C10A C11A C7A 0.0(6) . . . . ?
C9A C10A C11A C12A 179.6(4) . . . . ?
C7A C11A C12A N13A 54.2(4) . . . . ?
C10A C11A C12A N13A -125.3(4) . . . . ?
C11A C12A N13A C14A 55.0(4) . . . . ?
C11A C12A N13A S2A -155.6(3) . . . . ?
O27A S2A N13A C14A 46.0(3) . . . . ?
O26A S2A N13A C14A 176.1(2) . . . . ?
C28A S2A N13A C14A -68.7(3) . . . . ?
O27A S2A N13A C12A -103.8(3) . . . . ?
O26A S2A N13A C12A 26.3(3) . . . . ?
C28A S2A N13A C12A 141.5(3) . . . . ?
C12A N13A C14A C15A 63.4(4) . . . . ?
S2A N13A C14A C15A -86.6(3) . . . . ?
N13A C14A C15A N16A -177.8(3) . . . . ?
C14A C15A N16A C15A -80.9(5) . . . 2_655 ?
C14A C15A N16A C15A 154.5(3) . . . 3_665 ?
O17A S1A C19A C24A 170.4(3) . . . . ?
O18A S1A C19A C24A 39.3(4) . . . . ?
N4A S1A C19A C24A -75.9(4) . . . . ?
O17A S1A C19A C20A -11.3(4) . . . . ?
O18A S1A C19A C20A -142.4(4) . . . . ?
N4A S1A C19A C20A 102.4(4) . . . . ?
C24A C19A C20A C21A 0.6(7) . . . . ?
S1A C19A C20A C21A -177.8(4) . . . . ?
C19A C20A C21A C22A -0.7(7) . . . . ?
C20A C21A C22A C23A 0.6(8) . . . . ?
C20A C21A C22A C25A -179.6(5) . . . . ?
C21A C22A C23A C24A -0.3(8) . . . . ?
C25A C22A C23A C24A 179.9(5) . . . . ?
C20A C19A C24A C23A -0.3(7) . . . . ?
S1A C19A C24A C23A 178.0(4) . . . . ?
C22A C23A C24A C19A 0.2(7) . . . . ?
O27A S2A C28A C33A 19.9(4) . . . . ?
O26A S2A C28A C33A -108.2(4) . . . . ?
N13A S2A C28A C33A 138.6(3) . . . . ?
O27A S2A C28A C29A -164.5(3) . . . . ?
O26A S2A C28A C29A 67.4(4) . . . . ?
N13A S2A C28A C29A -45.8(4) . . . . ?
C33A C28A C29A C30A 1.1(6) . . . . ?
S2A C28A C29A C30A -174.5(3) . . . . ?
C28A C29A C30A C31A -0.1(7) . . . . ?
C29A C30A C31A C32A 0.0(7) . . . . ?
C29A C30A C31A C34A -179.7(5) . . . . ?
C30A C31A C32A C33A -0.9(7) . . . . ?
C34A C31A C32A C33A 178.8(5) . . . . ?
C31A C32A C33A C28A 1.9(7) . . . . ?
C29A C28A C33A C32A -2.0(6) . . . . ?
S2A C28A C33A C32A 173.6(4) . . . . ?
C2B N1B C2B C3B 144.8(4) 2_645 . . . ?
C2B N1B C2B C3B -87.7(6) 3_765 . . . ?
N1B C2B C3B N4B 171.7(3) . . . . ?
C2B C3B N4B C5B -117.7(4) . . . . ?
C2B C3B N4B S1B 95.9(4) . . . . ?
O17B S1B N4B C3B -39.0(3) . . . . ?
O18B S1B N4B C3B -168.9(3) . . . . ?
C19B S1B N4B C3B 75.9(3) . . . . ?
O17B S1B N4B C5B 175.4(3) . . . . ?
O18B S1B N4B C5B 45.5(3) . . . . ?
C19B S1B N4B C5B -69.6(3) . . . . ?
C3B N4B C5B C6B 67.5(4) . . . . ?
S1B N4B C5B C6B -146.1(3) . . . . ?
N4B C5B C6B C8B -104.4(4) . . . . ?
N4B C5B C6B C7B 72.6(5) . . . . ?
C8B C6B C7B C11B 1.0(6) . . . . ?
C5B C6B C7B C11B -176.2(3) . . . . ?
C7B C6B C8B C9B -1.1(6) . . . . ?
C5B C6B C8B C9B 176.0(4) . . . . ?
C6B C8B C9B C10B 0.2(6) . . . . ?
C8B C9B C10B C11B 0.8(6) . . . . ?
C6B C7B C11B C10B 0.0(5) . . . . ?
C6B C7B C11B C12B -179.4(3) . . . . ?
C9B C10B C11B C7B -0.9(6) . . . . ?
C9B C10B C11B C12B 178.5(4) . . . . ?
C7B C11B C12B N13B -49.6(5) . . . . ?
C10B C11B C12B N13B 131.1(4) . . . . ?
C11B C12B N13B C14B -50.9(5) . . . . ?
C11B C12B N13B C14' -94.6(5) . . . . ?
C11B C12B N13B S2B 140.7(3) . . . . ?
O26' S2B N13B C12B -19.2(5) . . . . ?
O27B S2B N13B C12B 88.8(5) . . . . ?
O27' S2B N13B C12B 109.1(4) . . . . ?
O26B S2B N13B C12B -40.9(5) . . . . ?
C28B S2B N13B C12B -144.9(3) . . . . ?
O26' S2B N13B C14B 173.0(5) . . . . ?
O27B S2B N13B C14B -78.9(6) . . . . ?
O27' S2B N13B C14B -58.7(5) . . . . ?
O26B S2B N13B C14B 151.3(5) . . . . ?
C28B S2B N13B C14B 47.4(4) . . . . ?
O26' S2B N13B C14' -148.1(5) . . . . ?
O27B S2B N13B C14' -40.1(6) . . . . ?
O27' S2B N13B C14' -19.9(5) . . . . ?
O26B S2B N13B C14' -169.8(5) . . . . ?
C28B S2B N13B C14' 86.2(4) . . . . ?
C12B N13B C14B C15B -71.9(6) . . . . ?
C14' N13B C14B C15B 23.1(6) . . . . ?
S2B N13B C14B C15B 95.8(6) . . . . ?
N13B C14B C15B N16B 176.4(5) . . . . ?
C12B N13B C14' C15' 73.6(8) . . . . ?
C14B N13B C14' C15' -31.6(6) . . . . ?
S2B N13B C14' C15' -155.6(6) . . . . ?
N13B C14' C15' N16B 173.6(6) . . . . ?
C14' C15' N16B C15' -99.6(11) . . . 2_645 ?
C14' C15' N16B C15' 138.6(8) . . . 3_765 ?
C14' C15' N16B C15B -56.0(10) . . . 2_645 ?
C14' C15' N16B C15B 24.2(6) . . . . ?
C14' C15' N16B C15B 96.2(9) . . . 3_765 ?
C14B C15B N16B C15' -32.7(7) . . . . ?
C14B C15B N16B C15' 44.8(10) . . . 2_645 ?
C14B C15B N16B C15' -118.0(7) . . . 3_765 ?
C14B C15B N16B C15B 85.0(9) . . . 2_645 ?
C14B C15B N16B C15B -160.0(6) . . . 3_765 ?
O17B S1B C19B C20B 20.6(4) . . . . ?
O18B S1B C19B C20B 152.2(4) . . . . ?
N4B S1B C19B C20B -93.4(4) . . . . ?
O17B S1B C19B C24B -160.5(4) . . . . ?
O18B S1B C19B C24B -29.0(4) . . . . ?
N4B S1B C19B C24B 85.4(4) . . . . ?
C24B C19B C20B C21B -1.8(7) . . . . ?
S1B C19B C20B C21B 177.1(4) . . . . ?
C19B C20B C21B C22B -0.4(8) . . . . ?
C20B C21B C22B C23B 2.7(8) . . . . ?
C20B C21B C22B C25B -178.6(5) . . . . ?
C21B C22B C23B C24B -2.9(8) . . . . ?
C25B C22B C23B C24B 178.4(5) . . . . ?
C22B C23B C24B C19B 0.8(8) . . . . ?
C20B C19B C24B C23B 1.6(7) . . . . ?
S1B C19B C24B C23B -177.3(4) . . . . ?
O26' S2B C28B C33B 109.7(5) . . . . ?
O27B S2B C28B C33B 7.8(6) . . . . ?
O27' S2B C28B C33B -20.6(5) . . . . ?
O26B S2B C28B C33B 132.1(5) . . . . ?
N13B S2B C28B C33B -126.6(4) . . . . ?
O26' S2B C28B C29B -67.6(5) . . . . ?
O27B S2B C28B C29B -169.6(5) . . . . ?
O27' S2B C28B C29B 162.0(4) . . . . ?
O26B S2B C28B C29B -45.3(5) . . . . ?
N13B S2B C28B C29B 56.0(4) . . . . ?
C33B C28B C29B C30B -1.6(6) . . . . ?
S2B C28B C29B C30B 175.8(4) . . . . ?
C28B C29B C30B C31B 2.1(7) . . . . ?
C29B C30B C31B C32B -1.5(8) . . . . ?
C29B C30B C31B C34B 178.6(5) . . . . ?
C30B C31B C32B C33B 0.5(8) . . . . ?
C34B C31B C32B C33B -179.6(5) . . . . ?
C29B C28B C33B C32B 0.6(7) . . . . ?
S2B C28B C33B C32B -176.8(4) . . . . ?
C31B C32B C33B C28B 0.0(8) . . . . ?
C2X N1X C2X C3X -80(17) 3_665 . . . ?
C2X N1X C2X C3X 142(15) 2_655 . . . ?
C2X N1X C2X C2X -137(5) 2_655 . . 3_665 ?
C2X N1X C2X C2X 137(5) 3_665 . . 2_655 ?
