#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005576.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_7005576
loop_
_publ_author_name
'Elsegood, Mark R. J.'
'Kelly, Paul F.'
'Reid, Gillian'
'Staniland, Paul M.'
_publ_section_title
;
 Sulfimidation--a new and versatile strategy for the post ring-closure
 derivatisation of mixed thia/oxa crowns.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1665
_journal_page_last               1667
_journal_paper_doi               10.1039/b703252h
_journal_year                    2007
_chemical_formula_moiety
'C24 H48 N Na O10 S2 2+, (C24 H20 B 1-)2, 2(C D Cl3)'
_chemical_formula_sum            'C74 H88 B2 Cl6 D2 N Na O10 S2'
_chemical_formula_weight         1476.91
_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                95.678(2)
_cell_angle_beta                 98.668(2)
_cell_angle_gamma                114.616(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6709(6)
_cell_length_b                   14.2510(7)
_cell_length_c                   22.0061(10)
_cell_measurement_reflns_used    10083
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.254
_cell_volume                     3790.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33152
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M., (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         17365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0719
_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)+(0.1152P)²+4.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                10786
_reflns_number_total             17365
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b703252h.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005576
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
Na1 Na 1.08753(10) 0.30043(10) 0.23609(6) 0.0361(3) Uani 1 1 d . . .
N1 N 0.7023(3) 0.1635(3) 0.26647(16) 0.0566(9) Uani 1 1 d . . .
S1 S 0.65966(8) 0.05250(9) 0.21768(4) 0.0512(3) Uani 1 1 d . . .
C1 C 0.5478(4) -0.0323(5) 0.2501(2) 0.0778(15) Uani 1 1 d . . .
H1A H 0.4946 -0.0024 0.2526 0.093 Uiso 1 1 calc R . .
H1B H 0.5088 -0.1023 0.2230 0.093 Uiso 1 1 calc R . .
C2 C 0.5943(5) -0.0421(5) 0.3144(2) 0.0865(18) Uani 1 1 d . . .
H2A H 0.6260 0.0263 0.3431 0.104 Uiso 1 1 calc R . .
H2B H 0.5359 -0.0942 0.3314 0.104 Uiso 1 1 calc R . .
O1 O 0.6764(3) -0.0748(3) 0.30773(14) 0.0799(11) Uani 1 1 d . . .
C3 C 0.7380(5) -0.0779(4) 0.3648(2) 0.093(2) Uani 1 1 d . . .
H3A H 0.6915 -0.1359 0.3841 0.111 Uiso 1 1 calc R . .
H3B H 0.7639 -0.0111 0.3944 0.111 Uiso 1 1 calc R . .
C4 C 0.8335(5) -0.0941(4) 0.3512(3) 0.090(2) Uani 1 1 d . . .
H4A H 0.8693 -0.1109 0.3883 0.108 Uiso 1 1 calc R . .
H4B H 0.8083 -0.1536 0.3161 0.108 Uiso 1 1 calc R . .
O2 O 0.9097(3) -0.0013(2) 0.33512(14) 0.0637(8) Uani 1 1 d . . .
C5 C 0.9983(5) -0.0132(4) 0.3172(2) 0.0736(15) Uani 1 1 d . . .
H5A H 0.9707 -0.0710 0.2808 0.088 Uiso 1 1 calc R . .
H5B H 1.0380 -0.0316 0.3519 0.088 Uiso 1 1 calc R . .
C6 C 1.0751(4) 0.0866(4) 0.3003(2) 0.0609(11) Uani 1 1 d . . .
H6A H 1.1037 0.1433 0.3374 0.073 Uiso 1 1 calc R . .
H6B H 1.1386 0.0776 0.2891 0.073 Uiso 1 1 calc R . .
O3 O 1.0247(2) 0.1178(2) 0.24956(12) 0.0476(6) Uani 1 1 d . . .
C7 C 1.0108(4) 0.0587(4) 0.18980(19) 0.0596(11) Uani 1 1 d . . .
H7A H 0.9840 -0.0167 0.1921 0.071 Uiso 1 1 calc R . .
H7B H 1.0819 0.0829 0.1763 0.071 Uiso 1 1 calc R . .
C8 C 0.9287(4) 0.0750(3) 0.14449(19) 0.0568(11) Uani 1 1 d . . .
H8A H 0.9157 0.0339 0.1027 0.068 Uiso 1 1 calc R . .
H8B H 0.8578 0.0511 0.1583 0.068 Uiso 1 1 calc R . .
O4 O 0.9704(2) 0.1834(2) 0.14155(11) 0.0465(6) Uani 1 1 d . . .
C9 C 0.9156(3) 0.2064(4) 0.08862(16) 0.0518(10) Uani 1 1 d . . .
H9A H 0.8868 0.1460 0.0538 0.062 Uiso 1 1 calc R . .
H9B H 0.9696 0.2679 0.0751 0.062 Uiso 1 1 calc R . .
C10 C 0.8229(3) 0.2290(3) 0.10176(19) 0.0550(10) Uani 1 1 d . . .
H10A H 0.8499 0.2868 0.1380 0.066 Uiso 1 1 calc R . .
H10B H 0.7923 0.2511 0.0652 0.066 Uiso 1 1 calc R . .
O5 O 0.7410(2) 0.1388(2) 0.11449(12) 0.0501(6) Uani 1 1 d . . .
C11 C 0.6465(3) 0.1540(4) 0.1225(2) 0.0605(11) Uani 1 1 d . . .
H11A H 0.6058 0.1563 0.0819 0.073 Uiso 1 1 calc R . .
H11B H 0.6687 0.2207 0.1514 0.073 Uiso 1 1 calc R . .
C12 C 0.5770(3) 0.0634(4) 0.1490(2) 0.0633(12) Uani 1 1 d . . .
H12A H 0.5472 -0.0018 0.1176 0.076 Uiso 1 1 calc R . .
H12B H 0.5143 0.0738 0.1602 0.076 Uiso 1 1 calc R . .
S2 S 0.83795(7) 0.23174(7) 0.28146(4) 0.0392(2) Uani 1 1 d . . .
C13 C 0.8787(3) 0.2200(3) 0.36096(16) 0.0435(8) Uani 1 1 d . . .
H13A H 0.8199 0.2164 0.3833 0.052 Uiso 1 1 calc R . .
H13B H 0.8843 0.1529 0.3607 0.052 Uiso 1 1 calc R . .
C14 C 0.9861(3) 0.3076(3) 0.39723(15) 0.0394(7) Uani 1 1 d . . .
H14A H 0.9796 0.3744 0.4022 0.047 Uiso 1 1 calc R . .
H14B H 1.0044 0.2926 0.4393 0.047 Uiso 1 1 calc R . .
O6 O 1.07059(18) 0.31656(18) 0.36458(10) 0.0375(5) Uani 1 1 d . . .
C15 C 1.1759(3) 0.3963(3) 0.39959(16) 0.0424(8) Uani 1 1 d . . .
H15A H 1.1806 0.3951 0.4448 0.051 Uiso 1 1 calc R . .
H15B H 1.1841 0.4664 0.3924 0.051 Uiso 1 1 calc R . .
C16 C 1.2657(3) 0.3755(3) 0.37883(15) 0.0410(8) Uani 1 1 d . . .
H16A H 1.3383 0.4279 0.4037 0.049 Uiso 1 1 calc R . .
H16B H 1.2568 0.3049 0.3853 0.049 Uiso 1 1 calc R . .
O7 O 1.26009(18) 0.38192(19) 0.31471(10) 0.0395(5) Uani 1 1 d . . .
C17 C 1.3525(3) 0.3765(3) 0.29440(17) 0.0455(8) Uani 1 1 d . . .
H17A H 1.3501 0.3064 0.2963 0.055 Uiso 1 1 calc R . .
H17B H 1.4220 0.4301 0.3218 0.055 Uiso 1 1 calc R . .
C18 C 1.3470(3) 0.3959(3) 0.22843(17) 0.0505(9) Uani 1 1 d . . .
H18A H 1.3470 0.4649 0.2263 0.061 Uiso 1 1 calc R . .
H18B H 1.4115 0.3956 0.2133 0.061 Uiso 1 1 calc R . .
O8 O 1.2485(2) 0.3146(2) 0.19124(11) 0.0487(6) Uani 1 1 d . . .
C19 C 1.2271(4) 0.3265(4) 0.12796(17) 0.0603(11) Uani 1 1 d . . .
H19A H 1.1645 0.2614 0.1038 0.072 Uiso 1 1 calc R . .
H19B H 1.2924 0.3364 0.1102 0.072 Uiso 1 1 calc R . .
C20 C 1.2008(4) 0.4177(4) 0.12088(19) 0.0644(12) Uani 1 1 d . . .
H20A H 1.2693 0.4843 0.1317 0.077 Uiso 1 1 calc R . .
H20B H 1.1641 0.4107 0.0772 0.077 Uiso 1 1 calc R . .
O9 O 1.1293(2) 0.4176(2) 0.16226(13) 0.0553(7) Uani 1 1 d . . .
C21 C 1.0918(4) 0.4955(3) 0.1586(2) 0.0596(11) Uani 1 1 d . . .
H21A H 1.0270 0.4709 0.1238 0.072 Uiso 1 1 calc R . .
H21B H 1.1504 0.5601 0.1507 0.072 Uiso 1 1 calc R . .
C22 C 1.0612(4) 0.5182(3) 0.2191(2) 0.0710(13) Uani 1 1 d . . .
H22A H 1.1282 0.5507 0.2529 0.085 Uiso 1 1 calc R . .
H22B H 1.0293 0.5689 0.2156 0.085 Uiso 1 1 calc R . .
O10 O 0.9852(3) 0.42697(19) 0.23424(13) 0.0546(7) Uani 1 1 d . . .
C23 C 0.9511(4) 0.4481(3) 0.28988(18) 0.0564(11) Uani 1 1 d . . .
H23A H 0.9441 0.5146 0.2916 0.068 Uiso 1 1 calc R . .
H23B H 1.0067 0.4555 0.3268 0.068 Uiso 1 1 calc R . .
C24 C 0.8426(4) 0.3599(3) 0.29072(18) 0.0525(10) Uani 1 1 d . . .
H24A H 0.7862 0.3602 0.2569 0.063 Uiso 1 1 calc R . .
H24B H 0.8223 0.3734 0.3309 0.063 Uiso 1 1 calc R . .
B1 B 0.7496(3) 0.5833(3) 0.38777(15) 0.0290(7) Uani 1 1 d . . .
C25 C 0.7437(2) 0.4811(2) 0.41946(13) 0.0289(6) Uani 1 1 d . . .
C26 C 0.6441(3) 0.3908(3) 0.41348(16) 0.0389(7) Uani 1 1 d . . .
H26 H 0.5785 0.3892 0.3906 0.047 Uiso 1 1 calc R . .
C27 C 0.6373(3) 0.3041(3) 0.43936(19) 0.0446(8) Uani 1 1 d . . .
H27 H 0.5681 0.2448 0.4334 0.054 Uiso 1 1 calc R . .
C28 C 0.7299(3) 0.3031(3) 0.47372(17) 0.0420(8) Uani 1 1 d . . .
H28 H 0.7251 0.2436 0.4915 0.050 Uiso 1 1 calc R . .
C29 C 0.8301(3) 0.3904(3) 0.48169(15) 0.0372(7) Uani 1 1 d . . .
H29 H 0.8947 0.3916 0.5056 0.045 Uiso 1 1 calc R . .
C30 C 0.8361(2) 0.4769(2) 0.45461(13) 0.0305(6) Uani 1 1 d . . .
H30 H 0.9058 0.5355 0.4602 0.037 Uiso 1 1 calc R . .
C31 C 0.8621(2) 0.6884(2) 0.42469(13) 0.0288(6) Uani 1 1 d . . .
C32 C 0.9676(3) 0.7069(2) 0.41498(14) 0.0323(6) Uani 1 1 d . . .
H32 H 0.9741 0.6567 0.3862 0.039 Uiso 1 1 calc R . .
C33 C 1.0623(3) 0.7949(3) 0.44543(15) 0.0388(7) Uani 1 1 d . . .
H33 H 1.1316 0.8037 0.4372 0.047 Uiso 1 1 calc R . .
C34 C 1.0568(3) 0.8701(3) 0.48783(15) 0.0433(8) Uani 1 1 d . . .
H34 H 1.1215 0.9313 0.5081 0.052 Uiso 1 1 calc R . .
C35 C 0.9555(3) 0.8544(3) 0.50005(16) 0.0428(8) Uani 1 1 d . . .
H35 H 0.9504 0.9043 0.5298 0.051 Uiso 1 1 calc R . .
C36 C 0.8612(3) 0.7660(2) 0.46905(14) 0.0350(7) Uani 1 1 d . . .
H36 H 0.7926 0.7575 0.4783 0.042 Uiso 1 1 calc R . .
C37 C 0.6421(2) 0.6044(2) 0.39494(14) 0.0320(6) Uani 1 1 d . . .
C38 C 0.5999(3) 0.5948(3) 0.44911(16) 0.0384(7) Uani 1 1 d . . .
H38 H 0.6302 0.5688 0.4813 0.046 Uiso 1 1 calc R . .
C39 C 0.5156(3) 0.6215(3) 0.45820(19) 0.0457(8) Uani 1 1 d . . .
H39 H 0.4912 0.6157 0.4964 0.055 Uiso 1 1 calc R . .
C40 C 0.4679(3) 0.6562(3) 0.4121(2) 0.0512(10) Uani 1 1 d . . .
H40 H 0.4103 0.6746 0.4180 0.061 Uiso 1 1 calc R . .
C41 C 0.5046(3) 0.6642(3) 0.3568(2) 0.0531(10) Uani 1 1 d . . .
H41 H 0.4708 0.6865 0.3240 0.064 Uiso 1 1 calc R . .
C42 C 0.5909(3) 0.6399(3) 0.34889(17) 0.0412(8) Uani 1 1 d . . .
H42 H 0.6160 0.6476 0.3109 0.049 Uiso 1 1 calc R . .
C43 C 0.7470(3) 0.5591(3) 0.31236(14) 0.0332(7) Uani 1 1 d . . .
C44 C 0.8157(3) 0.6311(3) 0.28049(15) 0.0414(8) Uani 1 1 d . . .
H44 H 0.8682 0.6978 0.3035 0.050 Uiso 1 1 calc R . .
C45 C 0.8108(3) 0.6092(4) 0.21653(17) 0.0539(10) Uani 1 1 d . . .
H45 H 0.8601 0.6599 0.1971 0.065 Uiso 1 1 calc R . .
C46 C 0.7337(4) 0.5135(4) 0.18162(17) 0.0616(12) Uani 1 1 d . . .
H46 H 0.7310 0.4970 0.1383 0.074 Uiso 1 1 calc R . .
C47 C 0.6604(4) 0.4419(4) 0.21067(17) 0.0577(11) Uani 1 1 d . . .
H47 H 0.6048 0.3772 0.1869 0.069 Uiso 1 1 calc R . .
C48 C 0.6685(3) 0.4651(3) 0.27443(15) 0.0420(8) Uani 1 1 d . . .
H48 H 0.6181 0.4144 0.2934 0.050 Uiso 1 1 calc R . .
B2 B 0.8212(3) 0.1685(3) 0.88937(17) 0.0313(7) Uani 1 1 d . . .
C49 C 0.9492(3) 0.1909(2) 0.91768(14) 0.0320(6) Uani 1 1 d . . .
C50 C 1.0391(3) 0.2834(3) 0.91334(15) 0.0350(7) Uani 1 1 d . . .
H50 H 1.0251 0.3330 0.8923 0.042 Uiso 1 1 calc R . .
C51 C 1.1476(3) 0.3059(3) 0.93829(15) 0.0394(7) Uani 1 1 d . . .
H51 H 1.2057 0.3697 0.9343 0.047 Uiso 1 1 calc R . .
C52 C 1.1710(3) 0.2347(3) 0.96920(15) 0.0416(8) Uani 1 1 d . . .
H52 H 1.2450 0.2497 0.9867 0.050 Uiso 1 1 calc R . .
C53 C 1.0856(3) 0.1423(3) 0.97413(15) 0.0418(8) Uani 1 1 d . . .
H53 H 1.1003 0.0932 0.9954 0.050 Uiso 1 1 calc R . .
C54 C 0.9775(3) 0.1209(3) 0.94800(15) 0.0358(7) Uani 1 1 d . . .
H54 H 0.9202 0.0556 0.9508 0.043 Uiso 1 1 calc R . .
C55 C 0.7394(3) 0.0447(2) 0.88885(16) 0.0360(7) Uani 1 1 d . . .
C56 C 0.7086(3) -0.0345(3) 0.83737(19) 0.0464(8) Uani 1 1 d . . .
H56 H 0.7294 -0.0159 0.7994 0.056 Uiso 1 1 calc R . .
C57 C 0.6480(4) -0.1403(3) 0.8397(2) 0.0630(12) Uani 1 1 d . . .
H57 H 0.6292 -0.1921 0.8038 0.076 Uiso 1 1 calc R . .
C58 C 0.6156(4) -0.1701(3) 0.8934(2) 0.0621(12) Uani 1 1 d . . .
H58 H 0.5742 -0.2421 0.8947 0.075 Uiso 1 1 calc R . .
C59 C 0.6432(3) -0.0954(3) 0.9451(2) 0.0528(10) Uani 1 1 d . . .
H59 H 0.6216 -0.1153 0.9827 0.063 Uiso 1 1 calc R . .
C60 C 0.7031(3) 0.0104(3) 0.94247(18) 0.0448(8) Uani 1 1 d . . .
H60 H 0.7200 0.0613 0.9786 0.054 Uiso 1 1 calc R . .
C61 C 0.7852(3) 0.2462(2) 0.93174(14) 0.0306(6) Uani 1 1 d . . .
C62 C 0.6745(3) 0.2189(3) 0.93243(16) 0.0387(7) Uani 1 1 d . . .
H62 H 0.6206 0.1523 0.9099 0.046 Uiso 1 1 calc R . .
C63 C 0.6393(3) 0.2838(3) 0.96429(16) 0.0426(8) Uani 1 1 d . . .
H63 H 0.5630 0.2611 0.9633 0.051 Uiso 1 1 calc R . .
C64 C 0.7147(3) 0.3811(3) 0.99751(16) 0.0429(8) Uani 1 1 d . . .
H64 H 0.6911 0.4264 1.0190 0.051 Uiso 1 1 calc R . .
C65 C 0.8248(3) 0.4115(3) 0.99886(16) 0.0414(8) Uani 1 1 d . . .
H65 H 0.8778 0.4782 1.0217 0.050 Uiso 1 1 calc R . .
C66 C 0.8592(3) 0.3448(2) 0.96683(14) 0.0338(7) Uani 1 1 d . . .
H66 H 0.9358 0.3673 0.9690 0.041 Uiso 1 1 calc R . .
C67 C 0.8109(2) 0.1920(2) 0.81701(14) 0.0311(6) Uani 1 1 d . . .
C68 C 0.7309(3) 0.2209(3) 0.78944(15) 0.0373(7) Uani 1 1 d . . .
H68 H 0.6825 0.2300 0.8137 0.045 Uiso 1 1 calc R . .
C69 C 0.7191(3) 0.2370(3) 0.72782(17) 0.0438(8) Uani 1 1 d . . .
H69 H 0.6623 0.2548 0.7108 0.053 Uiso 1 1 calc R . .
C70 C 0.7893(3) 0.2273(3) 0.69142(16) 0.0415(8) Uani 1 1 d . . .
H70 H 0.7825 0.2398 0.6497 0.050 Uiso 1 1 calc R . .
C71 C 0.8697(3) 0.1991(3) 0.71668(15) 0.0398(7) Uani 1 1 d . . .
H71 H 0.9187 0.1919 0.6923 0.048 Uiso 1 1 calc R . .
C72 C 0.8789(3) 0.1812(3) 0.77791(15) 0.0371(7) Uani 1 1 d . . .
H72 H 0.9340 0.1606 0.7939 0.044 Uiso 1 1 calc R . .
C73 C 0.5926(5) 0.6756(5) 0.1538(3) 0.108(2) Uani 1 1 d . . .
H73 H 0.6408 0.6549 0.1828 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.48489(12) 0.67360(12) 0.18831(7) 0.0857(4) Uani 1 1 d . . .
Cl3 Cl 0.54357(16) 0.58782(17) 0.08209(9) 0.1236(7) Uani 1 1 d . . .
C74 C 0.6825(4) 0.9709(4) 0.6026(2) 0.0664(12) Uani 1 1 d . . .
H74 H 0.7558 1.0316 0.6208 0.080 Uiso 1 1 calc R . .
Cl4 Cl 0.62636(13) 0.91665(14) 0.66357(6) 0.0955(5) Uani 1 1 d . . .
Cl5 Cl 0.70273(13) 0.87990(11) 0.55449(7) 0.0868(4) Uani 1 1 d . . .
Cl6 Cl 0.59846(15) 1.01755(14) 0.56064(8) 0.1127(6) Uani 1 1 d . . .
Cl2 Cl 0.67040(17) 0.80114(17) 0.14155(11) 0.1375(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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
O4 Na1 O9 79.47(10) . . ?
O4 Na1 O3 69.20(9) . . ?
O9 Na1 O3 144.94(11) . . ?
O4 Na1 O7 152.62(10) . . ?
O9 Na1 O7 100.90(10) . . ?
O3 Na1 O7 99.94(9) . . ?
O4 Na1 O8 88.20(9) . . ?
O9 Na1 O8 65.93(10) . . ?
O3 Na1 O8 96.96(10) . . ?
O7 Na1 O8 67.69(8) . . ?
O4 Na1 O10 94.74(10) . . ?
O9 Na1 O10 64.66(10) . . ?
O3 Na1 O10 131.57(10) . . ?
O7 Na1 O10 110.30(10) . . ?
O8 Na1 O10 128.97(10) . . ?
O4 Na1 O6 134.02(9) . . ?
O9 Na1 O6 136.13(10) . . ?
O3 Na1 O6 78.74(8) . . ?
O7 Na1 O6 62.97(7) . . ?
O8 Na1 O6 128.66(8) . . ?
O10 Na1 O6 82.42(8) . . ?
S1 N1 S2 112.30(19) . . ?
N1 S1 C12 105.5(2) . . ?
N1 S1 C1 100.3(2) . . ?
C12 S1 C1 97.5(2) . . ?
C2 C1 S1 108.8(3) . . ?
O1 C2 C1 106.4(4) . . ?
C2 O1 C3 114.6(5) . . ?
O1 C3 C4 108.1(5) . . ?
O2 C4 C3 109.1(4) . . ?
C5 O2 C4 112.3(4) . . ?
O2 C5 C6 109.9(3) . . ?
O3 C6 C5 113.3(3) . . ?
C6 O3 C7 113.5(3) . . ?
C6 O3 Na1 122.9(2) . . ?
C7 O3 Na1 106.3(2) . . ?
O3 C7 C8 107.7(3) . . ?
O4 C8 C7 108.7(3) . . ?
C8 O4 C9 114.2(3) . . ?
C8 O4 Na1 115.4(2) . . ?
C9 O4 Na1 128.5(2) . . ?
O4 C9 C10 112.9(3) . . ?
O5 C10 C9 109.3(4) . . ?
C10 O5 C11 111.3(3) . . ?
O5 C11 C12 106.2(4) . . ?
C11 C12 S1 109.0(3) . . ?
N1 S2 C24 97.5(2) . . ?
N1 S2 C13 103.00(17) . . ?
C24 S2 C13 102.17(18) . . ?
C14 C13 S2 115.3(2) . . ?
O6 C14 C13 109.2(3) . . ?
C14 O6 C15 110.7(2) . . ?
C14 O6 Na1 135.61(18) . . ?
C15 O6 Na1 106.22(18) . . ?
O6 C15 C16 109.0(3) . . ?
O7 C16 C15 108.9(3) . . ?
C16 O7 C17 111.2(2) . . ?
C16 O7 Na1 123.26(19) . . ?
C17 O7 Na1 114.92(19) . . ?
O7 C17 C18 107.8(3) . . ?
O8 C18 C17 107.5(3) . . ?
C18 O8 C19 114.2(3) . . ?
C18 O8 Na1 110.6(2) . . ?
C19 O8 Na1 108.1(2) . . ?
O8 C19 C20 112.7(3) . . ?
O9 C20 C19 107.5(3) . . ?
C21 O9 C20 114.5(3) . . ?
C21 O9 Na1 123.3(2) . . ?
C20 O9 Na1 122.0(3) . . ?
O9 C21 C22 109.0(3) . . ?
O10 C22 C21 111.4(4) . . ?
C22 O10 C23 112.0(3) . . ?
C22 O10 Na1 103.5(3) . . ?
C23 O10 Na1 116.4(2) . . ?
O10 C23 C24 109.3(3) . . ?
C23 C24 S2 115.6(3) . . ?
C37 B1 C31 108.5(2) . . ?
C37 B1 C43 107.8(2) . . ?
C31 B1 C43 111.8(3) . . ?
C37 B1 C25 110.1(3) . . ?
C31 B1 C25 109.0(2) . . ?
C43 B1 C25 109.6(2) . . ?
C30 C25 C26 114.4(3) . . ?
C30 C25 B1 123.5(3) . . ?
C26 C25 B1 122.1(3) . . ?
C27 C26 C25 123.1(3) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 118.6(3) . . ?
C28 C29 C30 120.0(3) . . ?
C29 C30 C25 123.0(3) . . ?
C36 C31 C32 114.2(3) . . ?
C36 C31 B1 123.2(3) . . ?
C32 C31 B1 122.6(3) . . ?
C33 C32 C31 123.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
C35 C34 C33 118.7(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 123.3(3) . . ?
C38 C37 C42 115.1(3) . . ?
C38 C37 B1 122.4(3) . . ?
C42 C37 B1 122.4(3) . . ?
C39 C38 C37 123.1(3) . . ?
C40 C39 C38 120.0(3) . . ?
C39 C40 C41 119.1(3) . . ?
C40 C41 C42 120.3(3) . . ?
C41 C42 C37 122.3(3) . . ?
C48 C43 C44 114.7(3) . . ?
C48 C43 B1 121.0(3) . . ?
C44 C43 B1 124.2(3) . . ?
C45 C44 C43 123.1(4) . . ?
C46 C45 C44 119.7(4) . . ?
C45 C46 C47 119.1(3) . . ?
C48 C47 C46 119.8(4) . . ?
C47 C48 C43 123.5(4) . . ?
C55 B2 C49 108.8(2) . . ?
C55 B2 C61 110.2(3) . . ?
C49 B2 C61 110.8(2) . . ?
C55 B2 C67 109.5(2) . . ?
C49 B2 C67 109.1(3) . . ?
C61 B2 C67 108.4(2) . . ?
C50 C49 C54 114.6(3) . . ?
C50 C49 B2 121.9(3) . . ?
C54 C49 B2 123.6(3) . . ?
C51 C50 C49 123.2(3) . . ?
C50 C51 C52 119.9(3) . . ?
C53 C52 C51 119.1(3) . . ?
C52 C53 C54 120.0(3) . . ?
C53 C54 C49 123.2(3) . . ?
C56 C55 C60 115.1(3) . . ?
C56 C55 B2 123.0(3) . . ?
C60 C55 B2 121.7(3) . . ?
C55 C56 C57 122.2(4) . . ?
C58 C57 C56 120.6(4) . . ?
C59 C58 C57 119.5(4) . . ?
C58 C59 C60 119.8(4) . . ?
C59 C60 C55 122.9(4) . . ?
C66 C61 C62 114.6(3) . . ?
C66 C61 B2 124.2(3) . . ?
C62 C61 B2 121.1(3) . . ?
C63 C62 C61 123.5(3) . . ?
C64 C63 C62 120.2(3) . . ?
C65 C64 C63 118.7(3) . . ?
C64 C65 C66 120.5(3) . . ?
C61 C66 C65 122.6(3) . . ?
C68 C67 C72 114.7(3) . . ?
C68 C67 B2 122.5(3) . . ?
C72 C67 B2 122.8(3) . . ?
C69 C68 C67 122.7(3) . . ?
C70 C69 C68 120.5(3) . . ?
C69 C70 C71 118.8(3) . . ?
C70 C71 C72 120.0(3) . . ?
C71 C72 C67 123.2(3) . . ?
Cl2 C73 Cl1 109.9(3) . . ?
Cl2 C73 Cl3 109.1(5) . . ?
Cl1 C73 Cl3 111.6(3) . . ?
Cl5 C74 Cl4 110.3(3) . . ?
Cl5 C74 Cl6 111.2(3) . . ?
Cl4 C74 Cl6 110.5(3) . . ?
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
Na1 O4 2.400(3) . ?
Na1 O9 2.404(3) . ?
Na1 O3 2.443(3) . ?
Na1 O7 2.449(2) . ?
Na1 O8 2.486(3) . ?
Na1 O10 2.704(3) . ?
Na1 O6 2.866(2) . ?
N1 S1 1.643(4) . ?
N1 S2 1.656(3) . ?
S1 C12 1.807(4) . ?
S1 C1 1.808(5) . ?
C1 C2 1.505(7) . ?
C2 O1 1.404(7) . ?
O1 C3 1.419(6) . ?
C3 C4 1.485(9) . ?
C4 O2 1.420(6) . ?
O2 C5 1.397(6) . ?
C5 C6 1.498(7) . ?
C6 O3 1.429(5) . ?
O3 C7 1.431(4) . ?
C7 C8 1.495(6) . ?
C8 O4 1.418(5) . ?
O4 C9 1.429(4) . ?
C9 C10 1.492(6) . ?
C10 O5 1.397(5) . ?
O5 C11 1.429(5) . ?
C11 C12 1.485(7) . ?
S2 C24 1.790(4) . ?
S2 C13 1.800(4) . ?
C13 C14 1.509(5) . ?
C14 O6 1.418(4) . ?
O6 C15 1.444(4) . ?
C15 C16 1.500(5) . ?
C16 O7 1.416(4) . ?
O7 C17 1.431(4) . ?
C17 C18 1.501(5) . ?
C18 O8 1.416(4) . ?
O8 C19 1.421(4) . ?
C19 C20 1.502(7) . ?
C20 O9 1.433(5) . ?
O9 C21 1.407(5) . ?
C21 C22 1.498(7) . ?
C22 O10 1.395(5) . ?
O10 C23 1.422(5) . ?
C23 C24 1.496(6) . ?
B1 C37 1.644(4) . ?
B1 C31 1.653(4) . ?
B1 C43 1.653(4) . ?
B1 C25 1.653(5) . ?
C25 C30 1.406(4) . ?
C25 C26 1.408(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.381(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.398(4) . ?
C31 C36 1.406(4) . ?
C31 C32 1.409(4) . ?
C32 C33 1.385(5) . ?
C33 C34 1.384(5) . ?
C34 C35 1.381(5) . ?
C35 C36 1.388(5) . ?
C37 C38 1.395(4) . ?
C37 C42 1.398(4) . ?
C38 C39 1.390(5) . ?
C39 C40 1.366(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.391(5) . ?
C43 C48 1.398(5) . ?
C43 C44 1.401(5) . ?
C44 C45 1.396(5) . ?
C45 C46 1.383(7) . ?
C46 C47 1.387(7) . ?
C47 C48 1.386(5) . ?
B2 C55 1.647(5) . ?
B2 C49 1.648(5) . ?
B2 C61 1.651(5) . ?
B2 C67 1.657(5) . ?
C49 C50 1.402(5) . ?
C49 C54 1.403(4) . ?
C50 C51 1.388(4) . ?
C51 C52 1.391(5) . ?
C52 C53 1.376(5) . ?
C53 C54 1.393(5) . ?
C55 C56 1.393(5) . ?
C55 C60 1.402(5) . ?
C56 C57 1.397(6) . ?
C57 C58 1.368(7) . ?
C58 C59 1.366(6) . ?
C59 C60 1.396(5) . ?
C61 C66 1.400(4) . ?
C61 C62 1.400(4) . ?
C62 C63 1.387(5) . ?
C63 C64 1.380(5) . ?
C64 C65 1.376(5) . ?
C65 C66 1.401(5) . ?
C67 C68 1.400(4) . ?
C67 C72 1.401(5) . ?
C68 C69 1.394(5) . ?
C69 C70 1.379(5) . ?
C70 C71 1.381(5) . ?
C71 C72 1.393(5) . ?
C73 Cl2 1.733(8) . ?
C73 Cl1 1.746(7) . ?
C73 Cl3 1.761(6) . ?
C74 Cl5 1.730(5) . ?
C74 Cl4 1.735(6) . ?
C74 Cl6 1.747(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
S2 N1 S1 C12 -116.3(2) . . . . ?
S2 N1 S1 C1 142.8(3) . . . . ?
N1 S1 C1 C2 -64.5(5) . . . . ?
C12 S1 C1 C2 -171.8(5) . . . . ?
S1 C1 C2 O1 -53.9(5) . . . . ?
C1 C2 O1 C3 173.7(4) . . . . ?
C2 O1 C3 C4 -169.6(4) . . . . ?
O1 C3 C4 O2 70.9(5) . . . . ?
C3 C4 O2 C5 -175.6(4) . . . . ?
C4 O2 C5 C6 179.5(4) . . . . ?
O2 C5 C6 O3 -60.5(5) . . . . ?
C5 C6 O3 C7 -76.6(5) . . . . ?
C5 C6 O3 Na1 153.0(3) . . . . ?
O4 Na1 O3 C6 164.2(3) . . . . ?
O9 Na1 O3 C6 136.1(3) . . . . ?
O7 Na1 O3 C6 10.3(3) . . . . ?
O8 Na1 O3 C6 78.8(3) . . . . ?
O10 Na1 O3 C6 -118.4(3) . . . . ?
O6 Na1 O3 C6 -49.3(3) . . . . ?
O4 Na1 O3 C7 30.9(2) . . . . ?
O9 Na1 O3 C7 2.8(3) . . . . ?
O7 Na1 O3 C7 -122.9(2) . . . . ?
O8 Na1 O3 C7 -54.5(2) . . . . ?
O10 Na1 O3 C7 108.3(2) . . . . ?
O6 Na1 O3 C7 177.4(2) . . . . ?
C6 O3 C7 C8 162.9(4) . . . . ?
Na1 O3 C7 C8 -58.9(4) . . . . ?
O3 C7 C8 O4 60.8(5) . . . . ?
C7 C8 O4 C9 163.9(3) . . . . ?
C7 C8 O4 Na1 -30.7(4) . . . . ?
O9 Na1 O4 C8 164.4(3) . . . . ?
O3 Na1 O4 C8 0.4(2) . . . . ?
O7 Na1 O4 C8 71.0(3) . . . . ?
O8 Na1 O4 C8 98.6(3) . . . . ?
O10 Na1 O4 C8 -132.5(3) . . . . ?
O6 Na1 O4 C8 -48.5(3) . . . . ?
O9 Na1 O4 C9 -32.6(3) . . . . ?
O3 Na1 O4 C9 163.4(3) . . . . ?
O7 Na1 O4 C9 -126.0(3) . . . . ?
O8 Na1 O4 C9 -98.5(3) . . . . ?
O10 Na1 O4 C9 30.5(3) . . . . ?
O6 Na1 O4 C9 114.5(3) . . . . ?
C8 O4 C9 C10 92.5(4) . . . . ?
Na1 O4 C9 C10 -70.7(4) . . . . ?
O4 C9 C10 O5 -64.9(4) . . . . ?
C9 C10 O5 C11 -175.4(3) . . . . ?
C10 O5 C11 C12 -168.0(3) . . . . ?
O5 C11 C12 S1 52.9(4) . . . . ?
N1 S1 C12 C11 60.5(4) . . . . ?
C1 S1 C12 C11 163.5(4) . . . . ?
S1 N1 S2 C24 146.8(2) . . . . ?
S1 N1 S2 C13 -108.8(2) . . . . ?
N1 S2 C13 C14 -154.6(3) . . . . ?
C24 S2 C13 C14 -53.9(3) . . . . ?
S2 C13 C14 O6 -55.9(4) . . . . ?
C13 C14 O6 C15 -177.1(3) . . . . ?
C13 C14 O6 Na1 38.6(4) . . . . ?
O4 Na1 O6 C14 -42.0(3) . . . . ?
O9 Na1 O6 C14 87.7(3) . . . . ?
O3 Na1 O6 C14 -87.9(3) . . . . ?
O7 Na1 O6 C14 164.7(3) . . . . ?
O8 Na1 O6 C14 -177.8(3) . . . . ?
O10 Na1 O6 C14 47.3(3) . . . . ?
O4 Na1 O6 C15 172.7(2) . . . . ?
O9 Na1 O6 C15 -57.7(2) . . . . ?
O3 Na1 O6 C15 126.8(2) . . . . ?
O7 Na1 O6 C15 19.38(19) . . . . ?
O8 Na1 O6 C15 36.8(2) . . . . ?
O10 Na1 O6 C15 -98.1(2) . . . . ?
C14 O6 C15 C16 157.5(3) . . . . ?
Na1 O6 C15 C16 -47.7(3) . . . . ?
O6 C15 C16 O7 61.9(4) . . . . ?
C15 C16 O7 C17 172.4(3) . . . . ?
C15 C16 O7 Na1 -45.0(4) . . . . ?
O4 Na1 O7 C16 -121.5(3) . . . . ?
O9 Na1 O7 C16 150.4(2) . . . . ?
O3 Na1 O7 C16 -57.9(3) . . . . ?
O8 Na1 O7 C16 -151.4(3) . . . . ?
O10 Na1 O7 C16 83.6(3) . . . . ?
O6 Na1 O7 C16 13.9(2) . . . . ?
O4 Na1 O7 C17 20.0(4) . . . . ?
O9 Na1 O7 C17 -68.2(2) . . . . ?
O3 Na1 O7 C17 83.5(2) . . . . ?
O8 Na1 O7 C17 -10.0(2) . . . . ?
O10 Na1 O7 C17 -135.0(2) . . . . ?
O6 Na1 O7 C17 155.3(2) . . . . ?
C16 O7 C17 C18 -173.7(3) . . . . ?
Na1 O7 C17 C18 40.3(4) . . . . ?
O7 C17 C18 O8 -62.1(4) . . . . ?
C17 C18 O8 C19 175.4(3) . . . . ?
C17 C18 O8 Na1 53.1(3) . . . . ?
O4 Na1 O8 C18 169.6(2) . . . . ?
O9 Na1 O8 C18 90.4(2) . . . . ?
O3 Na1 O8 C18 -121.6(2) . . . . ?
O7 Na1 O8 C18 -23.7(2) . . . . ?
O10 Na1 O8 C18 75.0(3) . . . . ?
O6 Na1 O8 C18 -40.5(3) . . . . ?
O4 Na1 O8 C19 43.8(3) . . . . ?
O9 Na1 O8 C19 -35.4(3) . . . . ?
O3 Na1 O8 C19 112.6(3) . . . . ?
O7 Na1 O8 C19 -149.5(3) . . . . ?
O10 Na1 O8 C19 -50.8(3) . . . . ?
O6 Na1 O8 C19 -166.3(2) . . . . ?
C18 O8 C19 C20 -68.2(4) . . . . ?
Na1 O8 C19 C20 55.4(4) . . . . ?
O8 C19 C20 O9 -42.0(5) . . . . ?
C19 C20 O9 C21 -176.6(3) . . . . ?
C19 C20 O9 Na1 7.2(4) . . . . ?
O4 Na1 O9 C21 106.4(3) . . . . ?
O3 Na1 O9 C21 133.1(3) . . . . ?
O7 Na1 O9 C21 -101.5(3) . . . . ?
O8 Na1 O9 C21 -160.8(3) . . . . ?
O10 Na1 O9 C21 6.0(3) . . . . ?
O6 Na1 O9 C21 -39.3(3) . . . . ?
O4 Na1 O9 C20 -77.7(3) . . . . ?
O3 Na1 O9 C20 -51.1(4) . . . . ?
O7 Na1 O9 C20 74.4(3) . . . . ?
O8 Na1 O9 C20 15.0(3) . . . . ?
O10 Na1 O9 C20 -178.1(3) . . . . ?
O6 Na1 O9 C20 136.5(3) . . . . ?
C20 O9 C21 C22 -155.9(4) . . . . ?
Na1 O9 C21 C22 20.2(5) . . . . ?
O9 C21 C22 O10 -54.6(5) . . . . ?
C21 C22 O10 C23 -177.0(4) . . . . ?
C21 C22 O10 Na1 56.8(4) . . . . ?
O4 Na1 O10 C22 -108.4(3) . . . . ?
O9 Na1 O10 C22 -32.4(3) . . . . ?
O3 Na1 O10 C22 -174.7(3) . . . . ?
O7 Na1 O10 C22 60.3(3) . . . . ?
O8 Na1 O10 C22 -16.9(3) . . . . ?
O6 Na1 O10 C22 117.8(3) . . . . ?
O4 Na1 O10 C23 128.3(3) . . . . ?
O9 Na1 O10 C23 -155.7(3) . . . . ?
O3 Na1 O10 C23 62.0(3) . . . . ?
O7 Na1 O10 C23 -63.0(3) . . . . ?
O8 Na1 O10 C23 -140.2(3) . . . . ?
O6 Na1 O10 C23 -5.6(3) . . . . ?
C22 O10 C23 C24 158.2(3) . . . . ?
Na1 O10 C23 C24 -82.9(3) . . . . ?
O10 C23 C24 S2 54.6(4) . . . . ?
N1 S2 C24 C23 -165.7(3) . . . . ?
C13 S2 C24 C23 89.2(3) . . . . ?
C37 B1 C25 C30 -140.2(3) . . . . ?
C31 B1 C25 C30 -21.3(4) . . . . ?
C43 B1 C25 C30 101.4(3) . . . . ?
C37 B1 C25 C26 39.4(4) . . . . ?
C31 B1 C25 C26 158.3(3) . . . . ?
C43 B1 C25 C26 -79.0(3) . . . . ?
C30 C25 C26 C27 -0.7(5) . . . . ?
B1 C25 C26 C27 179.7(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C25 0.9(5) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
B1 C25 C30 C29 179.4(3) . . . . ?
C37 B1 C31 C36 17.1(4) . . . . ?
C43 B1 C31 C36 135.9(3) . . . . ?
C25 B1 C31 C36 -102.8(3) . . . . ?
C37 B1 C31 C32 -163.9(3) . . . . ?
C43 B1 C31 C32 -45.1(4) . . . . ?
C25 B1 C31 C32 76.3(3) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
B1 C31 C32 C33 179.7(3) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 C35 1.0(4) . . . . ?
B1 C31 C36 C35 -179.9(3) . . . . ?
C31 B1 C37 C38 -79.2(4) . . . . ?
C43 B1 C37 C38 159.5(3) . . . . ?
C25 B1 C37 C38 40.0(4) . . . . ?
C31 B1 C37 C42 96.5(3) . . . . ?
C43 B1 C37 C42 -24.8(4) . . . . ?
C25 B1 C37 C42 -144.3(3) . . . . ?
C42 C37 C38 C39 -2.1(5) . . . . ?
B1 C37 C38 C39 173.9(3) . . . . ?
C37 C38 C39 C40 2.0(6) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C42 -1.7(6) . . . . ?
C40 C41 C42 C37 1.5(6) . . . . ?
C38 C37 C42 C41 0.3(5) . . . . ?
B1 C37 C42 C41 -175.7(3) . . . . ?
C37 B1 C43 C48 -71.2(3) . . . . ?
C31 B1 C43 C48 169.6(3) . . . . ?
C25 B1 C43 C48 48.6(4) . . . . ?
C37 B1 C43 C44 104.4(3) . . . . ?
C31 B1 C43 C44 -14.8(4) . . . . ?
C25 B1 C43 C44 -135.8(3) . . . . ?
C48 C43 C44 C45 -3.2(5) . . . . ?
B1 C43 C44 C45 -179.0(3) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 1.9(6) . . . . ?
C45 C46 C47 C48 -2.9(6) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C44 C43 C48 C47 2.1(5) . . . . ?
B1 C43 C48 C47 178.0(3) . . . . ?
C55 B2 C49 C50 168.1(3) . . . . ?
C61 B2 C49 C50 -70.6(4) . . . . ?
C67 B2 C49 C50 48.7(4) . . . . ?
C55 B2 C49 C54 -12.2(4) . . . . ?
C61 B2 C49 C54 109.1(3) . . . . ?
C67 B2 C49 C54 -131.7(3) . . . . ?
C54 C49 C50 C51 -1.6(5) . . . . ?
B2 C49 C50 C51 178.1(3) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C49 -2.0(5) . . . . ?
C50 C49 C54 C53 2.5(5) . . . . ?
B2 C49 C54 C53 -177.2(3) . . . . ?
C49 B2 C55 C56 -92.5(4) . . . . ?
C61 B2 C55 C56 145.9(3) . . . . ?
C67 B2 C55 C56 26.7(4) . . . . ?
C49 B2 C55 C60 82.2(4) . . . . ?
C61 B2 C55 C60 -39.5(4) . . . . ?
C67 B2 C55 C60 -158.6(3) . . . . ?
C60 C55 C56 C57 -1.4(5) . . . . ?
B2 C55 C56 C57 173.6(3) . . . . ?
C55 C56 C57 C58 0.6(6) . . . . ?
C56 C57 C58 C59 -0.2(7) . . . . ?
C57 C58 C59 C60 0.6(6) . . . . ?
C58 C59 C60 C55 -1.5(6) . . . . ?
C56 C55 C60 C59 1.8(5) . . . . ?
B2 C55 C60 C59 -173.2(3) . . . . ?
C55 B2 C61 C66 147.3(3) . . . . ?
C49 B2 C61 C66 26.8(4) . . . . ?
C67 B2 C61 C66 -92.9(3) . . . . ?
C55 B2 C61 C62 -35.9(4) . . . . ?
C49 B2 C61 C62 -156.4(3) . . . . ?
C67 B2 C61 C62 83.9(3) . . . . ?
C66 C61 C62 C63 0.9(5) . . . . ?
B2 C61 C62 C63 -176.2(3) . . . . ?
C61 C62 C63 C64 0.2(5) . . . . ?
C62 C63 C64 C65 -0.7(5) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C62 C61 C66 C65 -1.4(4) . . . . ?
B2 C61 C66 C65 175.6(3) . . . . ?
C64 C65 C66 C61 0.9(5) . . . . ?
C55 B2 C67 C68 87.0(3) . . . . ?
C49 B2 C67 C68 -153.9(3) . . . . ?
C61 B2 C67 C68 -33.2(4) . . . . ?
C55 B2 C67 C72 -90.7(3) . . . . ?
C49 B2 C67 C72 28.3(4) . . . . ?
C61 B2 C67 C72 149.0(3) . . . . ?
C72 C67 C68 C69 0.4(5) . . . . ?
B2 C67 C68 C69 -177.5(3) . . . . ?
C67 C68 C69 C70 -1.6(5) . . . . ?
C68 C69 C70 C71 1.5(5) . . . . ?
C69 C70 C71 C72 -0.1(5) . . . . ?
C70 C71 C72 C67 -1.2(5) . . . . ?
C68 C67 C72 C71 1.0(5) . . . . ?
B2 C67 C72 C71 178.9(3) . . . . ?
