#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024712.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_4024712
loop_
_publ_author_name
'Tamas Benkovics'
'Juana Du'
'Ilia A. Guzei'
'Tehshik P. Yoon'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
Anionic Halocuprate(II) Complexes as Catalysts for the Oxaziridine-Mediated
Aminohydroxylation of Olefins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5545
_journal_page_last               5552
_journal_paper_doi               10.1021/jo900902k
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C28 H28 N2 O5 S'
_chemical_formula_sum            'C28 H28 N2 O5 S'
_chemical_formula_weight         504.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007. 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.916(6)
_cell_length_b                   27.217(9)
_cell_length_c                   7.899(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      58.1439
_cell_measurement_theta_min      2.5205
_cell_volume                     4927(2)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.62° ω and 0.62 ° φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            52934
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.71
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+2.9457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                4092
_reflns_number_total             4630
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo900902k_si_005.cif
_cod_data_source_block           yoon14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_Hall     '-P 2ab 2ac  '
_cod_original_sg_symbol_H-M      'P c c n     '
_cod_database_code               4024712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.084518(16) 0.177179(13) 0.92179(5) 0.01857(11) Uani 1 1 d . . .
O1 O 0.01798(6) -0.01799(5) 1.33043(18) 0.0398(3) Uani 1 1 d . . .
O2 O 0.09328(5) -0.00045(5) 1.17936(17) 0.0357(3) Uani 1 1 d . . .
O3 O -0.13166(5) 0.18566(4) 1.03717(14) 0.0279(3) Uani 1 1 d . . .
O4 O -0.03859(5) 0.21247(4) 0.90542(15) 0.0270(3) Uani 1 1 d . . .
O5 O -0.16897(5) 0.14309(4) 0.52153(14) 0.0267(3) Uani 1 1 d . . .
N1 N 0.04253(6) 0.00590(5) 1.22040(17) 0.0239(3) Uani 1 1 d . . .
N2 N -0.11186(5) 0.16895(4) 0.73750(15) 0.0180(3) Uani 1 1 d . . .
C1 C 0.00935(7) 0.04541(5) 1.1362(2) 0.0208(3) Uani 1 1 d . . .
C2 C 0.03719(7) 0.07326(6) 1.0144(2) 0.0231(3) Uani 1 1 d . . .
H2 H 0.0759(8) 0.06578(16) 0.9803(7) 0.028 Uiso 1 1 calc R . .
C3 C 0.00733(7) 0.11235(6) 0.9433(2) 0.0225(3) Uani 1 1 d . . .
H3 H 0.0254(4) 0.1321(4) 0.8611(17) 0.027 Uiso 1 1 calc R . .
C4 C -0.04960(6) 0.12217(5) 0.99406(19) 0.0188(3) Uani 1 1 d . . .
C5 C -0.07736(7) 0.09271(6) 1.1122(2) 0.0239(3) Uani 1 1 d . . .
H5 H -0.1174(8) 0.09922(14) 1.1436(7) 0.029 Uiso 1 1 calc R . .
C6 C -0.04739(7) 0.05378(6) 1.1854(2) 0.0256(3) Uani 1 1 d . . .
H6 H -0.0649(4) 0.0342(4) 1.2642(18) 0.031 Uiso 1 1 calc R . .
C7 C -0.17284(6) 0.15162(6) 0.6990(2) 0.0210(3) Uani 1 1 d . . .
C8 C -0.18813(8) 0.10360(6) 0.7832(3) 0.0338(4) Uani 1 1 d . . .
H8B H -0.2256(5) 0.0917(3) 0.7391(12) 0.041 Uiso 1 1 calc R . .
H8C H -0.1912(5) 0.10855(12) 0.9060(14) 0.041 Uiso 1 1 d R . .
H8A H -0.1576(4) 0.0793(3) 0.7593(13) 0.041 Uiso 1 1 d R . .
C9 C -0.21722(7) 0.19189(6) 0.7356(2) 0.0274(4) Uani 1 1 d . . .
H9A H -0.2055(3) 0.2220(4) 0.6785(14) 0.033 Uiso 1 1 calc R . .
H9C H -0.2191(4) 0.1977(3) 0.8570(14) 0.033 Uiso 1 1 d R . .
H9B H -0.2554(5) 0.1817(2) 0.6946(13) 0.033 Uiso 1 1 d R . .
C10 C -0.13004(7) 0.17932(6) 0.4550(2) 0.0283(4) Uani 1 1 d . . .
H10B H -0.1492(3) 0.2125(5) 0.4514(2) 0.034 Uiso 1 1 calc R . .
H10A H -0.1169(2) 0.17029(13) 0.3376(17) 0.034 Uiso 1 1 calc R . .
C11 C -0.07887(7) 0.17907(6) 0.5785(2) 0.0223(3) Uani 1 1 d . . .
H11 H -0.0599(4) 0.2120(6) 0.5833(2) 0.027 Uiso 1 1 calc R . .
C12 C -0.03484(7) 0.13990(6) 0.54270(19) 0.0213(3) Uani 1 1 d . . .
H12 H -0.0486(3) 0.1046(6) 0.5409(2) 0.026 Uiso 1 1 calc R . .
C13 C 0.02123(7) 0.14870(6) 0.5131(2) 0.0209(3) Uani 1 1 d . . .
H13 H 0.0338(3) 0.1819(7) 0.5077(2) 0.025 Uiso 1 1 calc R . .
C14 C 0.06482(6) 0.10984(6) 0.4882(2) 0.0207(3) Uani 1 1 d . . .
H14 H 0.0493(3) 0.0766(6) 0.5000(3) 0.025 Uiso 1 1 calc R . .
C15 C 0.11739(6) 0.11350(5) 0.3728(2) 0.0194(3) Uani 1 1 d . . .
H15 H 0.1291(2) 0.0814(6) 0.3261(9) 0.023 Uiso 1 1 calc R . .
C16 C 0.12629(6) 0.11658(6) 0.5621(2) 0.0205(3) Uani 1 1 d . . .
H16 H 0.13421(17) 0.1489(6) 0.6032(8) 0.025 Uiso 1 1 calc R . .
C17 C 0.13134(6) 0.15505(5) 0.25598(19) 0.0190(3) Uani 1 1 d . . .
C18 C 0.08916(7) 0.18305(6) 0.1741(2) 0.0238(3) Uani 1 1 d . . .
H18 H 0.0500(8) 0.17898(10) 0.2021(6) 0.029 Uiso 1 1 calc R . .
C19 C 0.10484(7) 0.21712(6) 0.0506(2) 0.0275(4) Uani 1 1 d . . .
H19 H 0.0750(6) 0.2361(4) -0.0065(12) 0.033 Uiso 1 1 calc R . .
C20 C 0.16297(7) 0.22397(6) 0.0092(2) 0.0274(4) Uani 1 1 d . . .
H20 H 0.1730(3) 0.2457(5) -0.0708(19) 0.033 Uiso 1 1 calc R . .
C21 C 0.20551(7) 0.19693(6) 0.0926(2) 0.0257(3) Uani 1 1 d . . .
H21 H 0.2456(9) 0.20182(12) 0.0657(6) 0.031 Uiso 1 1 calc R . .
C22 C 0.18994(7) 0.16289(5) 0.2147(2) 0.0206(3) Uani 1 1 d . . .
H22 H 0.2198(6) 0.1444(4) 0.2719(11) 0.025 Uiso 1 1 calc R . .
C23 C 0.15423(6) 0.07654(6) 0.6614(2) 0.0206(3) Uani 1 1 d . . .
C24 C 0.17738(6) 0.08721(6) 0.8204(2) 0.0244(3) Uani 1 1 d . . .
H24 H 0.17523(8) 0.1206(7) 0.8637(9) 0.029 Uiso 1 1 calc R . .
C25 C 0.20352(7) 0.05083(7) 0.9179(2) 0.0298(4) Uani 1 1 d . . .
H25 H 0.2196(4) 0.05890(19) 1.029(2) 0.036 Uiso 1 1 calc R . .
C26 C 0.20665(7) 0.00306(7) 0.8576(2) 0.0299(4) Uani 1 1 d . . .
H26 H 0.2236(4) -0.0205(6) 0.9204(15) 0.036 Uiso 1 1 calc R . .
C27 C 0.18359(7) -0.00813(6) 0.7002(2) 0.0260(4) Uani 1 1 d . . .
H27 H 0.18582(8) -0.0406(7) 0.6588(9) 0.031 Uiso 1 1 calc R . .
C28 C 0.15723(7) 0.02804(6) 0.6029(2) 0.0233(3) Uani 1 1 d . . .
H28 H 0.1407(3) 0.01964(18) 0.493(2) 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 S1 O3 120.28(7) . . yes
O4 S1 N2 107.44(7) . . yes
O3 S1 N2 107.82(7) . . yes
O4 S1 C4 105.14(7) . . yes
O3 S1 C4 105.60(7) . . yes
N2 S1 C4 110.36(7) . . yes
C7 O5 C10 106.76(12) . . yes
O2 N1 O1 123.52(14) . . yes
O2 N1 C1 118.34(13) . . yes
O1 N1 C1 118.11(14) . . yes
C11 N2 C7 111.00(12) . . yes
C11 N2 S1 122.79(10) . . yes
C7 N2 S1 126.20(10) . . yes
C6 C1 C2 122.86(14) . . ?
C6 C1 N1 118.69(14) . . ?
C2 C1 N1 118.43(14) . . ?
C1 C2 C3 118.44(15) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.63(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.93(14) . . ?
C5 C4 S1 119.56(12) . . ?
C3 C4 S1 119.20(12) . . ?
C4 C5 C6 119.66(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.43(15) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O5 C7 N2 101.07(12) . . ?
O5 C7 C8 107.90(13) . . ?
N2 C7 C8 113.47(13) . . ?
O5 C7 C9 110.23(12) . . ?
N2 C7 C9 110.86(12) . . ?
C8 C7 C9 112.65(14) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8B C8 H8A 109.4 . . ?
H8C C8 H8A 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
O5 C10 C11 103.96(13) . . ?
O5 C10 H10B 111.0 . . ?
C11 C10 H10B 111.0 . . ?
O5 C10 H10A 111.0 . . ?
C11 C10 H10A 111.0 . . ?
H10B C10 H10A 109.0 . . ?
N2 C11 C12 111.71(12) . . ?
N2 C11 C10 98.62(12) . . ?
C12 C11 C10 113.63(13) . . ?
N2 C11 H11 110.8 . . ?
C12 C11 H11 110.8 . . ?
C10 C11 H11 110.8 . . ?
C13 C12 C11 123.90(14) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 C14 123.50(14) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C15 125.07(13) . . ?
C13 C14 C16 119.16(13) . . ?
C15 C14 C16 59.39(10) . . ?
C13 C14 H14 114.1 . . ?
C15 C14 H14 114.1 . . ?
C16 C14 H14 114.1 . . ?
C17 C15 C16 122.70(13) . . ?
C17 C15 C14 126.29(13) . . ?
C16 C15 C14 61.02(10) . . ?
C17 C15 H15 112.5 . . ?
C16 C15 H15 112.5 . . ?
C14 C15 H15 112.5 . . ?
C23 C16 C15 122.65(14) . . ?
C23 C16 C14 120.51(13) . . ?
C15 C16 C14 59.59(10) . . ?
C23 C16 H16 114.4 . . ?
C15 C16 H16 114.4 . . ?
C14 C16 H16 114.4 . . ?
C18 C17 C22 118.38(14) . . ?
C18 C17 C15 123.61(14) . . ?
C22 C17 C15 117.71(13) . . ?
C17 C18 C19 120.76(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.21(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.50(15) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.31(15) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.81(15) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 118.39(14) . . ?
C24 C23 C16 119.11(14) . . ?
C28 C23 C16 122.49(14) . . ?
C25 C24 C23 120.98(16) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.00(17) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.66(16) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.49(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.48(16) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
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
S1 O4 1.4308(12) . yes
S1 O3 1.4320(12) . yes
S1 N2 1.6005(13) . yes
S1 C4 1.7911(15) . yes
O1 N1 1.2225(19) . yes
O2 N1 1.2196(18) . yes
O5 C7 1.424(2) . yes
O5 C10 1.430(2) . yes
N1 C1 1.4754(19) . yes
N2 C11 1.4912(19) . yes
N2 C7 1.5059(19) . yes
C1 C6 1.376(2) . ?
C1 C2 1.381(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9492 . ?
C3 C4 1.391(2) . ?
C3 H3 0.9402 . ?
C4 C5 1.385(2) . ?
C5 C6 1.389(2) . ?
C5 H5 0.9673 . ?
C6 H6 0.9120 . ?
C7 C8 1.507(2) . ?
C7 C9 1.523(2) . ?
C8 H8B 0.9819 . ?
C8 H8C 0.9819 . ?
C8 H8A 0.9822 . ?
C9 H9A 0.9731 . ?
C9 H9C 0.9730 . ?
C9 H9B 0.9731 . ?
C10 C11 1.526(2) . ?
C10 H10B 1.0057 . ?
C10 H10A 1.0057 . ?
C11 C12 1.495(2) . ?
C11 H11 0.9975 . ?
C12 C13 1.328(2) . ?
C12 H12 1.0101 . ?
C13 C14 1.468(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.514(2) . ?
C14 C16 1.536(2) . ?
C14 H14 0.9777 . ?
C15 C17 1.494(2) . ?
C15 C16 1.511(2) . ?
C15 H15 0.9864 . ?
C16 C23 1.488(2) . ?
C16 H16 0.9554 . ?
C17 C18 1.391(2) . ?
C17 C22 1.398(2) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9306 . ?
C19 C20 1.384(2) . ?
C19 H19 0.9683 . ?
C20 C21 1.388(2) . ?
C20 H20 0.8952 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9524 . ?
C22 H22 0.9618 . ?
C23 C24 1.394(2) . ?
C23 C28 1.400(2) . ?
C24 C25 1.390(2) . ?
C24 H24 0.9727 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9748 . ?
C26 C27 1.385(3) . ?
C26 H26 0.8995 . ?
C27 C28 1.388(2) . ?
C27 H27 0.9431 . ?
C28 H28 0.9743 . ?
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
O4 S1 N2 C11 23.55(13) . . . . ?
O3 S1 N2 C11 154.56(11) . . . . ?
C4 S1 N2 C11 -90.57(12) . . . . ?
O4 S1 N2 C7 -155.01(11) . . . . ?
O3 S1 N2 C7 -24.00(14) . . . . ?
C4 S1 N2 C7 90.88(13) . . . . ?
O2 N1 C1 C6 -178.06(14) . . . . ?
O1 N1 C1 C6 0.3(2) . . . . ?
O2 N1 C1 C2 0.2(2) . . . . ?
O1 N1 C1 C2 178.59(14) . . . . ?
C6 C1 C2 C3 2.3(2) . . . . ?
N1 C1 C2 C3 -175.85(13) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C2 C3 C4 S1 172.11(12) . . . . ?
O4 S1 C4 C5 141.66(13) . . . . ?
O3 S1 C4 C5 13.49(14) . . . . ?
N2 S1 C4 C5 -102.78(13) . . . . ?
O4 S1 C4 C3 -32.01(14) . . . . ?
O3 S1 C4 C3 -160.17(12) . . . . ?
N2 S1 C4 C3 83.56(13) . . . . ?
C3 C4 C5 C6 2.2(2) . . . . ?
S1 C4 C5 C6 -171.37(12) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
N1 C1 C6 C5 176.55(14) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C10 O5 C7 N2 -34.32(14) . . . . ?
C10 O5 C7 C8 -153.63(13) . . . . ?
C10 O5 C7 C9 82.99(15) . . . . ?
C11 N2 C7 O5 11.02(14) . . . . ?
S1 N2 C7 O5 -170.28(10) . . . . ?
C11 N2 C7 C8 126.26(15) . . . . ?
S1 N2 C7 C8 -55.04(18) . . . . ?
C11 N2 C7 C9 -105.82(14) . . . . ?
S1 N2 C7 C9 72.88(16) . . . . ?
C7 O5 C10 C11 45.54(15) . . . . ?
C7 N2 C11 C12 -105.52(14) . . . . ?
S1 N2 C11 C12 75.73(16) . . . . ?
C7 N2 C11 C10 14.26(15) . . . . ?
S1 N2 C11 C10 -164.49(11) . . . . ?
O5 C10 C11 N2 -34.66(14) . . . . ?
O5 C10 C11 C12 83.68(16) . . . . ?
N2 C11 C12 C13 -127.17(16) . . . . ?
C10 C11 C12 C13 122.33(17) . . . . ?
C11 C12 C13 C14 176.15(14) . . . . ?
C12 C13 C14 C15 146.77(16) . . . . ?
C12 C13 C14 C16 -141.93(16) . . . . ?
C13 C14 C15 C17 -5.0(2) . . . . ?
C16 C14 C15 C17 -111.07(17) . . . . ?
C13 C14 C15 C16 106.05(17) . . . . ?
C17 C15 C16 C23 -134.51(15) . . . . ?
C14 C15 C16 C23 108.85(16) . . . . ?
C17 C15 C16 C14 116.64(16) . . . . ?
C13 C14 C16 C23 131.91(15) . . . . ?
C15 C14 C16 C23 -112.34(16) . . . . ?
C13 C14 C16 C15 -115.75(16) . . . . ?
C16 C15 C17 C18 -108.70(18) . . . . ?
C14 C15 C17 C18 -32.8(2) . . . . ?
C16 C15 C17 C22 77.70(19) . . . . ?
C14 C15 C17 C22 153.64(15) . . . . ?
C22 C17 C18 C19 1.7(2) . . . . ?
C15 C17 C18 C19 -171.82(15) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C17 0.1(2) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C15 C17 C22 C21 172.53(14) . . . . ?
C15 C16 C23 C24 160.11(14) . . . . ?
C14 C16 C23 C24 -128.57(15) . . . . ?
C15 C16 C23 C28 -21.2(2) . . . . ?
C14 C16 C23 C28 50.1(2) . . . . ?
C28 C23 C24 C25 0.8(2) . . . . ?
C16 C23 C24 C25 179.57(14) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 C23 0.8(2) . . . . ?
C24 C23 C28 C27 -1.1(2) . . . . ?
C16 C23 C28 C27 -179.83(14) . . . . ?
