#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/04/7150450.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_7150450
loop_
_publ_author_name
'Miyabe, Hideto'
'Fujii, Kayoko'
'Naito, Takeaki'
_publ_section_title
;
 Radical addition to oxime ethers for asymmetric synthesis of β-amino
 acid derivatives
;
_journal_issue                   2
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              381
_journal_paper_doi               10.1039/b208823a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C29 H38 N2 O4 S'
_chemical_formula_weight         510.67
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.209(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2395(15)
_cell_length_b                   20.5642(14)
_cell_length_c                   10.9040(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     2737.1(6)
_computing_cell_refinement       'Rigaku/MSC AFC5R software 1992'
_computing_data_collection       'Rigaku/MSC AFC5R software 1992'
_computing_data_reduction        'Rigaku/MSC AFC5R software 1992'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       ot
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'nomal-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10002
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(17)
_refine_ls_extinction_coef       0.00042(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                6029
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208823a.txt
_cod_data_source_block           3aA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_H-M      P21
_cod_database_code               7150450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.78614(7) -0.49437(4) 0.36740(7) 0.0454(2) Uani 1 1 d . . .
S2 S 0.71830(7) -0.60221(4) 0.86544(8) 0.0499(2) Uani 1 1 d . . .
O1 O 0.6993(2) -0.50512(13) 0.4429(2) 0.0619(7) Uani 1 1 d . . .
O2 O 0.8821(2) -0.53210(13) 0.3923(3) 0.0633(7) Uani 1 1 d . . .
O3 O 0.9173(2) -0.32966(13) 0.4435(3) 0.0661(7) Uani 1 1 d . . .
O4 O 1.0046(3) -0.49109(17) 0.7799(3) 0.0793(9) Uani 1 1 d . . .
O5 O 0.8038(3) -0.59138(15) 0.9592(3) 0.0754(8) Uani 1 1 d . . .
O6 O 0.6216(3) -0.56511(13) 0.8716(3) 0.0745(8) Uani 1 1 d . . .
O7 O 0.5904(2) -0.76871(12) 0.9136(2) 0.0589(7) Uani 1 1 d . . .
O8 O 0.5139(2) -0.61234(16) 1.2481(3) 0.0772(9) Uani 1 1 d . . .
N1 N 0.8188(2) -0.41395(13) 0.3692(2) 0.0437(6) Uani 1 1 d . . .
N2 N 1.0541(3) -0.42989(17) 0.7527(3) 0.0635(9) Uani 1 1 d . . .
N3 N 0.6871(2) -0.68319(13) 0.8585(2) 0.0426(6) Uani 1 1 d . . .
N4 N 0.4577(3) -0.67064(16) 1.2088(3) 0.0591(8) Uani 1 1 d . . .
C1 C 0.7384(3) -0.42863(17) 0.1589(3) 0.0459(8) Uani 1 1 d . . .
C2 C 0.8143(3) -0.38579(18) 0.2436(3) 0.0456(8) Uani 1 1 d . . .
C3 C 0.7637(3) -0.31739(16) 0.2270(3) 0.0509(8) Uani 1 1 d . . .
C4 C 0.6785(3) -0.32771(18) 0.1193(3) 0.0534(9) Uani 1 1 d . . .
C5 C 0.7387(4) -0.3460(2) 0.0057(4) 0.0657(11) Uani 1 1 d . . .
C6 C 0.7744(3) -0.4171(2) 0.0295(3) 0.0590(9) Uani 1 1 d . . .
C7 C 0.6266(3) -0.39258(17) 0.1533(3) 0.0495(8) Uani 1 1 d . . .
C8 C 0.5687(3) -0.38910(19) 0.2729(4) 0.0584(9) Uani 1 1 d . . .
C9 C 0.5428(4) -0.4191(2) 0.0535(4) 0.0690(11) Uani 1 1 d . . .
C10 C 0.7426(3) -0.49798(19) 0.2070(3) 0.0508(8) Uani 1 1 d . . .
C11 C 0.8798(3) -0.38273(17) 0.4631(3) 0.0448(7) Uani 1 1 d . . .
C12 C 0.8970(3) -0.41350(18) 0.5894(3) 0.0504(8) Uani 1 1 d . . .
C13 C 1.0228(3) -0.41378(19) 0.6239(4) 0.0571(9) Uani 1 1 d . . .
C14 C 1.0873(4) -0.4558(2) 0.5408(4) 0.0681(11) Uani 1 1 d . . .
C15 C 1.2089(4) -0.4449(3) 0.5573(5) 0.0885(15) Uani 1 1 d . . .
C16 C 1.0874(4) -0.5297(2) 0.8450(4) 0.0799(14) Uani 1 1 d . . .
C17 C 1.1190(3) -0.50283(19) 0.9721(4) 0.0590(9) Uani 1 1 d . . .
C18 C 1.2083(4) -0.4631(2) 0.9930(4) 0.0691(11) Uani 1 1 d . . .
C19 C 1.2352(4) -0.4377(2) 1.1078(5) 0.0756(12) Uani 1 1 d . . .
C20 C 1.1743(5) -0.4520(3) 1.2027(4) 0.0828(14) Uani 1 1 d . . .
C21 C 1.0851(4) -0.4937(3) 1.1846(5) 0.0894(15) Uani 1 1 d . . .
C22 C 1.0579(3) -0.5178(2) 1.0692(5) 0.0739(12) Uani 1 1 d . . .
C23 C 0.8364(4) -0.3730(2) 0.6809(4) 0.0693(11) Uani 1 1 d . . .
C24 C 0.7155(3) -0.3666(2) 0.6541(3) 0.0585(10) Uani 1 1 d . . .
C25 C 0.6698(4) -0.3120(2) 0.5973(5) 0.0775(13) Uani 1 1 d . . .
C26 C 0.5554(6) -0.3062(3) 0.5748(5) 0.105(2) Uani 1 1 d . . .
C27 C 0.4899(5) -0.3556(5) 0.6096(7) 0.113(2) Uani 1 1 d . . .
C28 C 0.5334(5) -0.4089(3) 0.6634(7) 0.108(2) Uani 1 1 d . . .
C29 C 0.6450(4) -0.4144(2) 0.6870(4) 0.0755(12) Uani 1 1 d . . .
C30 C 0.7715(3) -0.66607(16) 0.6649(3) 0.0450(8) Uani 1 1 d . . .
C31 C 0.6920(3) -0.70875(17) 0.7326(3) 0.0422(7) Uani 1 1 d . . .
C32 C 0.7414(3) -0.77776(17) 0.7205(4) 0.0532(9) Uani 1 1 d . . .
C33 C 0.8293(3) -0.76666(18) 0.6321(4) 0.0574(10) Uani 1 1 d . . .
C34 C 0.7751(4) -0.7467(2) 0.5059(4) 0.0686(11) Uani 1 1 d . . .
C35 C 0.7382(3) -0.6754(2) 0.5278(3) 0.0581(9) Uani 1 1 d . . .
C36 C 0.8822(3) -0.70276(17) 0.6792(3) 0.0523(9) Uani 1 1 d . . .
C37 C 0.9356(3) -0.7079(2) 0.8121(4) 0.0674(11) Uani 1 1 d . . .
C38 C 0.9694(4) -0.6750(2) 0.5990(5) 0.0765(13) Uani 1 1 d . . .
C39 C 0.7663(3) -0.59701(18) 0.7139(3) 0.0501(8) Uani 1 1 d . . .
C40 C 0.6273(3) -0.71566(18) 0.9411(3) 0.0456(8) Uani 1 1 d . . .
C41 C 0.6117(3) -0.68684(18) 1.0682(3) 0.0481(8) Uani 1 1 d . . .
C42 C 0.4869(3) -0.68738(18) 1.0854(3) 0.0525(8) Uani 1 1 d . . .
C43 C 0.4221(3) -0.6443(2) 0.9923(4) 0.0643(10) Uani 1 1 d . . .
C44 C 0.2993(4) -0.6514(3) 0.9950(5) 0.0823(14) Uani 1 1 d . . .
C45 C 0.4366(4) -0.5687(2) 1.2934(4) 0.0800(14) Uani 1 1 d . . .
C46 C 0.3889(3) -0.5921(2) 1.4096(4) 0.0616(10) Uani 1 1 d . . .
C47 C 0.4461(4) -0.5829(3) 1.5201(5) 0.0815(14) Uani 1 1 d . . .
C48 C 0.4049(6) -0.6033(4) 1.6280(5) 0.110(2) Uani 1 1 d . . .
C49 C 0.3049(9) -0.6350(4) 1.6205(8) 0.137(3) Uani 1 1 d . . .
C50 C 0.2478(6) -0.6435(4) 1.5096(9) 0.142(3) Uani 1 1 d . . .
C51 C 0.2889(4) -0.6210(3) 1.4051(5) 0.100(2) Uani 1 1 d . . .
C52 C 0.6750(3) -0.7292(2) 1.1664(3) 0.0614(10) Uani 1 1 d . . .
C53 C 0.7965(3) -0.73039(19) 1.1598(3) 0.0518(9) Uani 1 1 d . . .
C54 C 0.8486(4) -0.7806(2) 1.1035(4) 0.0667(11) Uani 1 1 d . . .
C55 C 0.9610(5) -0.7802(3) 1.0968(5) 0.0869(16) Uani 1 1 d . . .
C56 C 1.0232(4) -0.7315(4) 1.1465(6) 0.0973(19) Uani 1 1 d . . .
C57 C 0.9741(4) -0.6817(3) 1.2046(6) 0.0913(17) Uani 1 1 d . . .
C58 C 0.8614(4) -0.6807(2) 1.2106(4) 0.0686(11) Uani 1 1 d . . .
H1 H 0.8843 -0.3862 0.2148 0.053 Uiso 1 1 d . . .
H2 H 0.8185 -0.2865 0.2077 0.062 Uiso 1 1 d . . .
H3 H 0.7314 -0.3032 0.2991 0.062 Uiso 1 1 d . . .
H4 H 0.6280 -0.2923 0.1066 0.064 Uiso 1 1 d . . .
H5 H 0.6915 -0.3427 -0.0685 0.079 Uiso 1 1 d . . .
H6 H 0.8012 -0.3189 -0.0035 0.079 Uiso 1 1 d . . .
H7 H 0.7372 -0.4458 -0.0283 0.069 Uiso 1 1 d . . .
H8 H 0.8509 -0.4221 0.0262 0.069 Uiso 1 1 d . . .
H9 H 0.5068 -0.3609 0.2616 0.071 Uiso 1 1 d . . .
H10 H 0.5453 -0.4310 0.2946 0.071 Uiso 1 1 d . . .
H11 H 0.6180 -0.3721 0.3363 0.071 Uiso 1 1 d . . .
H12 H 0.4811 -0.3900 0.0436 0.081 Uiso 1 1 d . . .
H13 H 0.5174 -0.4606 0.0761 0.081 Uiso 1 1 d . . .
H14 H 0.5750 -0.4220 -0.0231 0.081 Uiso 1 1 d . . .
H15 H 0.6697 -0.5167 0.1977 0.059 Uiso 1 1 d . . .
H16 H 0.7902 -0.5239 0.1646 0.059 Uiso 1 1 d . . .
H17 H 0.8715 -0.4575 0.5877 0.057 Uiso 1 1 d . . .
H18 H 1.0447 -0.3694 0.6148 0.066 Uiso 1 1 d . . .
H19 H 1.0627 -0.4456 0.4578 0.085 Uiso 1 1 d . . .
H20 H 1.0717 -0.4999 0.5568 0.085 Uiso 1 1 d . . .
H21 H 1.2274 -0.4018 0.5310 0.112 Uiso 1 1 d . . .
H22 H 1.2474 -0.4756 0.5128 0.112 Uiso 1 1 d . . .
H23 H 1.2337 -0.4482 0.6434 0.112 Uiso 1 1 d . . .
H24 H 1.0026 -0.4027 0.8217 0.090 Uiso 1 1 d . . .
H25 H 1.1498 -0.5314 0.8008 0.098 Uiso 1 1 d . . .
H26 H 1.0593 -0.5731 0.8551 0.098 Uiso 1 1 d . . .
H27 H 1.2530 -0.4554 0.9282 0.083 Uiso 1 1 d . . .
H28 H 1.2972 -0.4094 1.1201 0.093 Uiso 1 1 d . . .
H29 H 1.1935 -0.4354 1.2819 0.104 Uiso 1 1 d . . .
H30 H 1.0430 -0.5039 1.2498 0.107 Uiso 1 1 d . . .
H31 H 0.9954 -0.5457 1.0547 0.087 Uiso 1 1 d . . .
H32 H 0.8670 -0.3304 0.6852 0.077 Uiso 1 1 d . . .
H33 H 0.8479 -0.3926 0.7614 0.077 Uiso 1 1 d . . .
H34 H 0.7160 -0.2769 0.5731 0.094 Uiso 1 1 d . . .
H35 H 0.5264 -0.2672 0.5358 0.115 Uiso 1 1 d . . .
H36 H 0.4133 -0.3521 0.5868 0.131 Uiso 1 1 d . . .
H37 H 0.4857 -0.4414 0.6860 0.124 Uiso 1 1 d . . .
H38 H 0.6761 -0.4523 0.7280 0.089 Uiso 1 1 d . . .
H39 H 0.6214 -0.7071 0.6902 0.050 Uiso 1 1 d . . .
H40 H 0.7721 -0.7931 0.7983 0.061 Uiso 1 1 d . . .
H41 H 0.6872 -0.8080 0.6892 0.061 Uiso 1 1 d . . .
H42 H 0.8795 -0.8015 0.6268 0.067 Uiso 1 1 d . . .
H43 H 0.7134 -0.7740 0.4833 0.082 Uiso 1 1 d . . .
H44 H 0.8252 -0.7493 0.4434 0.082 Uiso 1 1 d . . .
H45 H 0.6613 -0.6693 0.5109 0.069 Uiso 1 1 d . . .
H46 H 0.7758 -0.6449 0.4789 0.069 Uiso 1 1 d . . .
H47 H 0.9916 -0.7402 0.8126 0.077 Uiso 1 1 d . . .
H48 H 0.8807 -0.7220 0.8640 0.077 Uiso 1 1 d . . .
H49 H 0.9639 -0.6679 0.8369 0.077 Uiso 1 1 d . . .
H50 H 1.0329 -0.7003 0.6064 0.091 Uiso 1 1 d . . .
H51 H 0.9402 -0.6732 0.5159 0.091 Uiso 1 1 d . . .
H52 H 0.9866 -0.6311 0.6258 0.091 Uiso 1 1 d . . .
H53 H 0.8365 -0.5764 0.7179 0.060 Uiso 1 1 d . . .
H54 H 0.7164 -0.5706 0.6628 0.060 Uiso 1 1 d . . .
H55 H 0.6384 -0.6437 1.0744 0.055 Uiso 1 1 d . . .
H56 H 0.4630 -0.7307 1.0707 0.063 Uiso 1 1 d . . .
H57 H 0.4434 -0.6549 0.9131 0.078 Uiso 1 1 d . . .
H58 H 0.4407 -0.6002 1.0110 0.078 Uiso 1 1 d . . .
H59 H 0.2791 -0.6954 0.9711 0.100 Uiso 1 1 d . . .
H60 H 0.2635 -0.6225 0.9379 0.100 Uiso 1 1 d . . .
H61 H 0.2774 -0.6438 1.0747 0.100 Uiso 1 1 d . . .
H62 H 0.4855 -0.7090 1.2648 0.090 Uiso 1 1 d . . .
H63 H 0.4703 -0.5266 1.3099 0.096 Uiso 1 1 d . . .
H64 H 0.3774 -0.5620 1.2319 0.096 Uiso 1 1 d . . .
H65 H 0.5152 -0.5618 1.5253 0.095 Uiso 1 1 d . . .
H66 H 0.4428 -0.6000 1.7031 0.137 Uiso 1 1 d . . .
H67 H 0.2751 -0.6504 1.6952 0.169 Uiso 1 1 d . . .
H68 H 0.1777 -0.6649 1.5043 0.167 Uiso 1 1 d . . .
H69 H 0.2473 -0.6232 1.3283 0.123 Uiso 1 1 d . . .
H70 H 0.6501 -0.7735 1.1537 0.069 Uiso 1 1 d . . .
H71 H 0.6590 -0.7154 1.2448 0.069 Uiso 1 1 d . . .
H72 H 0.8068 -0.8149 1.0665 0.083 Uiso 1 1 d . . .
H73 H 0.9955 -0.8154 1.0564 0.105 Uiso 1 1 d . . .
H74 H 1.1004 -0.7309 1.1415 0.114 Uiso 1 1 d . . .
H75 H 1.0169 -0.6471 1.2447 0.107 Uiso 1 1 d . . .
H76 H 0.8275 -0.6462 1.2515 0.078 Uiso 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 0.0181 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
O1 S1 O2 116.88(17) . . ?
O1 S1 N1 109.41(15) . . ?
O2 S1 N1 109.85(15) . . ?
O1 S1 C10 112.36(16) . . ?
O2 S1 C10 110.33(17) . . ?
N1 S1 C10 96.00(16) . . ?
O6 S2 O5 117.1(2) . . ?
O6 S2 N3 110.04(16) . . ?
O5 S2 N3 109.48(16) . . ?
O6 S2 C39 110.05(18) . . ?
O5 S2 C39 112.19(17) . . ?
N3 S2 C39 96.01(15) . . ?
C16 O4 N2 107.0(3) . . ?
C45 O8 N4 108.4(3) . . ?
C11 N1 C2 119.0(3) . . ?
C11 N1 S1 125.1(2) . . ?
C2 N1 S1 112.1(2) . . ?
O4 N2 C13 108.1(3) . . ?
C40 N3 C31 119.7(3) . . ?
C40 N3 S2 124.9(2) . . ?
C31 N3 S2 111.3(2) . . ?
O8 N4 C42 109.2(3) . . ?
C10 C1 C6 117.3(3) . . ?
C10 C1 C2 109.1(3) . . ?
C6 C1 C2 105.2(3) . . ?
C10 C1 C7 118.0(3) . . ?
C6 C1 C7 101.7(3) . . ?
C2 C1 C7 104.0(3) . . ?
N1 C2 C1 108.1(3) . . ?
N1 C2 C3 116.8(3) . . ?
C1 C2 C3 103.4(3) . . ?
C4 C3 C2 102.1(3) . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 C7 101.9(3) . . ?
C5 C4 C7 102.3(3) . . ?
C4 C5 C6 104.1(3) . . ?
C1 C6 C5 101.8(3) . . ?
C8 C7 C4 113.0(3) . . ?
C8 C7 C9 107.0(3) . . ?
C4 C7 C9 113.8(3) . . ?
C8 C7 C1 116.8(3) . . ?
C4 C7 C1 92.6(3) . . ?
C9 C7 C1 113.5(3) . . ?
C1 C10 S1 107.3(2) . . ?
O3 C11 N1 118.7(3) . . ?
O3 C11 C12 120.5(3) . . ?
N1 C11 C12 120.7(3) . . ?
C11 C12 C23 108.9(3) . . ?
C11 C12 C13 106.8(3) . . ?
C23 C12 C13 111.2(3) . . ?
N2 C13 C14 109.4(3) . . ?
N2 C13 C12 114.6(3) . . ?
C14 C13 C12 114.0(3) . . ?
C15 C14 C13 113.5(4) . . ?
O4 C16 C17 112.0(4) . . ?
C18 C17 C22 118.5(4) . . ?
C18 C17 C16 121.1(4) . . ?
C22 C17 C16 120.4(4) . . ?
C17 C18 C19 120.9(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 119.8(5) . . ?
C22 C21 C20 119.2(4) . . ?
C21 C22 C17 121.1(4) . . ?
C24 C23 C12 116.2(3) . . ?
C29 C24 C25 117.3(4) . . ?
C29 C24 C23 121.2(4) . . ?
C25 C24 C23 121.6(4) . . ?
C24 C25 C26 120.7(5) . . ?
C27 C26 C25 119.1(5) . . ?
C28 C27 C26 120.6(6) . . ?
C27 C28 C29 120.5(6) . . ?
C24 C29 C28 121.8(5) . . ?
C39 C30 C35 116.4(3) . . ?
C39 C30 C31 108.6(3) . . ?
C35 C30 C31 105.3(3) . . ?
C39 C30 C36 118.6(3) . . ?
C35 C30 C36 101.9(3) . . ?
C31 C30 C36 104.7(3) . . ?
N3 C31 C30 108.3(3) . . ?
N3 C31 C32 116.5(3) . . ?
C30 C31 C32 102.5(3) . . ?
C33 C32 C31 102.5(3) . . ?
C32 C33 C36 102.6(3) . . ?
C32 C33 C34 109.3(3) . . ?
C36 C33 C34 102.3(3) . . ?
C33 C34 C35 103.0(3) . . ?
C30 C35 C34 102.0(3) . . ?
C33 C36 C38 114.9(3) . . ?
C33 C36 C30 92.3(3) . . ?
C38 C36 C30 113.6(3) . . ?
C33 C36 C37 113.1(3) . . ?
C38 C36 C37 107.1(3) . . ?
C30 C36 C37 115.7(3) . . ?
C30 C39 S2 107.0(2) . . ?
O7 C40 N3 118.9(3) . . ?
O7 C40 C41 120.3(3) . . ?
N3 C40 C41 120.8(3) . . ?
C40 C41 C52 108.7(3) . . ?
C40 C41 C42 107.2(3) . . ?
C52 C41 C42 111.1(3) . . ?
N4 C42 C43 109.1(3) . . ?
N4 C42 C41 114.8(3) . . ?
C43 C42 C41 112.5(3) . . ?
C44 C43 C42 113.6(4) . . ?
O8 C45 C46 113.5(4) . . ?
C51 C46 C47 119.8(4) . . ?
C51 C46 C45 120.7(4) . . ?
C47 C46 C45 119.5(4) . . ?
C46 C47 C48 121.1(5) . . ?
C47 C48 C49 118.0(6) . . ?
C50 C49 C48 120.4(6) . . ?
C51 C50 C49 120.2(6) . . ?
C46 C51 C50 120.4(6) . . ?
C53 C52 C41 115.2(3) . . ?
C54 C53 C58 117.4(4) . . ?
C54 C53 C52 121.8(4) . . ?
C58 C53 C52 120.8(4) . . ?
C53 C54 C55 120.8(5) . . ?
C56 C55 C54 121.1(5) . . ?
C55 C56 C57 119.3(5) . . ?
C56 C57 C58 120.5(5) . . ?
C53 C58 C57 120.9(5) . . ?
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 O1 1.409(3) . ?
S1 O2 1.417(3) . ?
S1 N1 1.701(3) . ?
S1 C10 1.792(3) . ?
S2 O6 1.414(3) . ?
S2 O5 1.426(3) . ?
S2 N3 1.709(3) . ?
S2 C39 1.797(4) . ?
O3 C11 1.209(4) . ?
O4 C16 1.434(6) . ?
O4 N2 1.437(5) . ?
O7 C40 1.210(4) . ?
O8 C45 1.420(6) . ?
O8 N4 1.433(4) . ?
N1 C11 1.381(4) . ?
N1 C2 1.485(4) . ?
N2 C13 1.467(5) . ?
N3 C40 1.374(4) . ?
N3 C31 1.476(4) . ?
N4 C42 1.458(5) . ?
C1 C10 1.519(5) . ?
C1 C6 1.528(5) . ?
C1 C2 1.538(5) . ?
C1 C7 1.553(5) . ?
C2 C3 1.542(5) . ?
C3 C4 1.526(5) . ?
C4 C5 1.534(6) . ?
C4 C7 1.534(5) . ?
C5 C6 1.543(6) . ?
C7 C8 1.531(5) . ?
C7 C9 1.539(5) . ?
C11 C12 1.516(5) . ?
C12 C23 1.532(6) . ?
C12 C13 1.558(5) . ?
C13 C14 1.516(6) . ?
C14 C15 1.503(7) . ?
C16 C17 1.515(6) . ?
C17 C18 1.371(6) . ?
C17 C22 1.375(6) . ?
C18 C19 1.373(7) . ?
C19 C20 1.351(7) . ?
C20 C21 1.390(8) . ?
C21 C22 1.372(7) . ?
C23 C24 1.492(6) . ?
C24 C29 1.374(7) . ?
C24 C25 1.381(6) . ?
C25 C26 1.408(9) . ?
C26 C27 1.365(10) . ?
C27 C28 1.336(10) . ?
C28 C29 1.376(8) . ?
C30 C39 1.521(5) . ?
C30 C35 1.532(5) . ?
C30 C31 1.539(5) . ?
C30 C36 1.548(5) . ?
C31 C32 1.552(5) . ?
C32 C33 1.514(5) . ?
C33 C36 1.536(5) . ?
C33 C34 1.539(6) . ?
C34 C35 1.557(6) . ?
C36 C38 1.539(6) . ?
C36 C37 1.549(6) . ?
C40 C41 1.532(5) . ?
C41 C52 1.544(5) . ?
C41 C42 1.554(5) . ?
C42 C43 1.525(6) . ?
C43 C44 1.512(7) . ?
C45 C46 1.512(6) . ?
C46 C51 1.358(6) . ?
C46 C47 1.361(6) . ?
C47 C48 1.379(8) . ?
C48 C49 1.384(11) . ?
C49 C50 1.363(12) . ?
C50 C51 1.360(10) . ?
C52 C53 1.494(6) . ?
C53 C54 1.380(6) . ?
C53 C58 1.385(6) . ?
C54 C55 1.384(7) . ?
C55 C56 1.348(9) . ?
C56 C57 1.365(9) . ?
C57 C58 1.386(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9115412
