 
data_210227matsuo
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C58 H42 N2 S3, C H2 Cl2'
_chemical_formula_sum
 'C59 H44 Cl2 N2 S3' 
_chemical_formula_weight          948.04

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'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.69770(10)
_cell_length_b                    13.77150(10)
_cell_length_c                    16.87410(10)
_cell_angle_alpha                 78.3200(10)
_cell_angle_beta                  84.9590(10)
_cell_angle_gamma                 68.6350(10)
_cell_volume                      2266.90(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     93(2)
_cell_measurement_reflns_used   25212
_cell_measurement_theta_min     2.7010
_cell_measurement_theta_max     74.1950
 
_exptl_crystal_description        'Prism'
_exptl_crystal_colour             'Colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.389          
_exptl_crystal_F_000              988
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     2.918
_exptl_absorpt_correction_T_min                   0.58698
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       93(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Rigaku XtaLAB P200'		
_diffrn_measurement_method        'ω'				
_diffrn_detector_area_resol_mean  5.8140			
_diffrn_reflns_number             28619
_diffrn_reflns_av_unetI/netI      0.0139
_diffrn_reflns_av_R_equivalents   0.0202
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.674
_diffrn_reflns_theta_max          74.419
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.951
_diffrn_measured_fraction_theta_full  0.978
_diffrn_reflns_Laue_measured_fraction_max    0.951
_diffrn_reflns_Laue_measured_fraction_full   0.978
_diffrn_reflns_point_group_measured_fraction_max   0.951
_diffrn_reflns_point_group_measured_fraction_full  0.978
_reflns_number_total              8812
_reflns_number_gt                 8342
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0666P)²+2.0667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8812
_refine_ls_number_parameters      627
_refine_ls_number_restraints      108
_refine_ls_R_factor_all           0.0438
_refine_ls_R_factor_gt            0.0423
_refine_ls_wR_factor_ref          0.1189
_refine_ls_wR_factor_gt           0.1179
_refine_ls_goodness_of_fit_ref    1.043
_refine_ls_restrained_S_all       1.037
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S001 S 0.06150(4) 0.80984(3) 0.33135(3) 0.02080(11) Uani 1 1 d . . . . .
S002 S 0.03870(4) 0.88028(3) 0.11584(3) 0.02136(11) Uani 1 1 d . . . . .
S003 S 0.45800(5) 0.27460(3) 0.28688(3) 0.02631(12) Uani 1 1 d . . . . .
Cl2 Cl 1.36327(6) 0.06794(5) 0.25572(4) 0.04591(16) Uani 1 1 d . . . . .
Cl1 Cl 1.10661(6) 0.08824(5) 0.19713(5) 0.05080(17) Uani 1 1 d . . . . .
N006 N 0.25657(15) 0.62977(11) 0.45562(9) 0.0180(3) Uani 1 1 d . . . . .
N007 N 0.57771(16) 0.60562(13) 0.04907(9) 0.0244(3) Uani 1 1 d . . . . .
C008 C 0.33420(18) 0.55753(13) 0.34463(10) 0.0176(3) Uani 1 1 d . . . . .
C009 C 0.27025(18) 0.54380(13) 0.42037(10) 0.0183(3) Uani 1 1 d . . . . .
C00A C 0.25590(19) 0.71561(14) 0.14397(10) 0.0196(4) Uani 1 1 d . . . . .
C00B C 0.31334(19) 0.79441(14) 0.42596(10) 0.0191(3) Uani 1 1 d . . . . .
C00C C 0.37466(18) 0.47438(14) 0.29785(11) 0.0193(4) Uani 1 1 d . . . . .
C00D C 0.29118(19) 0.86695(15) 0.04855(11) 0.0229(4) Uani 1 1 d . . . . .
C00E C 0.39336(19) 0.65267(14) 0.13039(10) 0.0200(4) Uani 1 1 d . . . . .
C00F C 0.36133(18) 0.65295(13) 0.33555(11) 0.0183(3) Uani 1 1 d . . . . .
H1 H 0.4051 0.6819 0.2907 0.022 Uiso 1 1 calc R U . . .
C00G C 0.28195(19) 0.36747(14) 0.40653(11) 0.0211(4) Uani 1 1 d . . . . .
C00H C 0.31232(18) 0.69549(13) 0.40388(11) 0.0181(3) Uani 1 1 d . . . . .
C00I C 0.23580(18) 0.45108(14) 0.45220(11) 0.0197(4) Uani 1 1 d . . . . .
C00J C 0.47039(19) 0.54371(15) 0.15803(11) 0.0203(4) Uani 1 1 d . . . . .
C00K C 0.02657(19) 0.76447(14) 0.17391(11) 0.0205(4) Uani 1 1 d . . . . .
C00L C -0.17459(19) 0.83402(14) 0.26394(11) 0.0211(4) Uani 1 1 d . . . . .
C00M C 0.19994(19) 0.88999(14) 0.41794(11) 0.0195(4) Uani 1 1 d . . . . .
C00N C 0.14839(19) 0.68462(14) 0.18362(10) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.1609 0.6155 0.2135 0.024 Uiso 1 1 calc R U . . .
C00O C 0.57826(19) 0.51475(15) 0.10348(11) 0.0230(4) Uani 1 1 d . . . . .
C00P C 0.07252(19) 0.90222(14) 0.38303(11) 0.0205(4) Uani 1 1 d . . . . .
C00Q C 0.42203(19) 0.80090(16) 0.02665(11) 0.0235(4) Uani 1 1 d . . . . .
C00R C 0.6200(2) 0.32713(15) 0.15691(12) 0.0249(4) Uani 1 1 d . . . . .
C00S C -0.10800(19) 0.76844(14) 0.20733(11) 0.0211(4) Uani 1 1 d . . . . .
C00T C 0.44998(18) 0.46509(14) 0.22277(11) 0.0201(4) Uani 1 1 d . . . . .
C00U C 0.2469(2) 0.27620(14) 0.43239(12) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.2754 0.2216 0.4011 0.030 Uiso 1 1 calc R U . . .
C00V C 0.36019(19) 0.37915(14) 0.33450(11) 0.0213(4) Uani 1 1 d . . . . .
C00W C -0.10305(19) 0.88224(14) 0.30574(11) 0.0212(4) Uani 1 1 d . . . . .
C00X C 0.4315(2) 0.79079(15) 0.45803(12) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.5081 0.7274 0.4625 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.46576(19) 0.69068(15) 0.06615(11) 0.0224(4) Uani 1 1 d . . . . .
C00Z C 0.19702(19) 0.65130(14) 0.53455(10) 0.0197(4) Uani 1 1 d . . . . .
H25 H 0.1125 0.6363 0.5420 0.024 Uiso 1 1 calc R U . . .
H26 H 0.1742 0.7275 0.5354 0.024 Uiso 1 1 calc R U . . .
C010 C 0.6617(2) 0.40508(16) 0.10407(12) 0.0252(4) Uani 1 1 d . . . . .
C011 C 0.1726(2) 0.26505(15) 0.50184(13) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.1491 0.2036 0.5181 0.032 Uiso 1 1 calc R U . . .
C012 C 0.1315(2) 0.34489(15) 0.54863(12) 0.0265(4) Uani 1 1 d . . . . .
H5 H 0.0824 0.3364 0.5976 0.032 Uiso 1 1 calc R U . . .
C013 C 0.2897(2) 0.58533(16) 0.60514(11) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.3295 0.5107 0.5974 0.030 Uiso 1 1 calc R U . . .
H28 H 0.3638 0.6122 0.6054 0.030 Uiso 1 1 calc R U . . .
C014 C 0.16182(19) 0.43560(14) 0.52425(11) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.1323 0.4890 0.5566 0.028 Uiso 1 1 calc R U . . .
C015 C -0.1737(2) 0.71156(15) 0.17884(12) 0.0258(4) Uani 1 1 d . . . . .
H16 H -0.1281 0.6653 0.1424 0.031 Uiso 1 1 calc R U . . .
C016 C 0.5134(2) 0.35998(15) 0.21418(11) 0.0236(4) Uani 1 1 d . . . . .
C017 C -0.3073(2) 0.84487(16) 0.28603(12) 0.0272(4) Uani 1 1 d . . . . .
H17 H -0.3538 0.8905 0.3228 0.033 Uiso 1 1 calc R U . . .
C018 C 0.2113(2) 0.97747(15) 0.44295(12) 0.0254(4) Uani 1 1 d . . . . .
H18 H 0.1369 1.0425 0.4370 0.030 Uiso 1 1 calc R U . . .
C019 C 0.20991(18) 0.82050(14) 0.10347(11) 0.0204(4) Uani 1 1 d . . . . .
C01A C -0.1476(2) 0.97383(15) 0.33642(12) 0.0264(4) Uani 1 1 d . . . . .
H19 H -0.2363 1.0243 0.3295 0.032 Uiso 1 1 calc R U . . .
C01B C 0.2410(2) 0.97512(16) 0.01205(12) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.1543 1.0188 0.0274 0.032 Uiso 1 1 calc R U . . .
C01C C 0.6924(2) 0.21833(16) 0.15716(13) 0.0298(4) Uani 1 1 d . . . . .
H8 H 0.6625 0.1667 0.1909 0.036 Uiso 1 1 calc R U . . .
C01D C 0.4959(2) 0.84949(18) -0.03083(12) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.5844 0.8084 -0.0454 0.036 Uiso 1 1 calc R U . . .
C01E C -0.3049(2) 0.72154(17) 0.20303(13) 0.0312(4) Uani 1 1 d . . . . .
H20 H -0.3481 0.6816 0.1839 0.037 Uiso 1 1 calc R U . . .
C01F C 0.2151(2) 0.58962(17) 0.68652(12) 0.0306(4) Uani 1 1 d . . . . .
H29 H 0.1495 0.5537 0.6887 0.037 Uiso 1 1 calc R U . . .
H30 H 0.2803 0.5498 0.7302 0.037 Uiso 1 1 calc R U . . .
C01G C -0.0480(2) 0.98574(15) 0.37944(12) 0.0265(4) Uani 1 1 d . . . . .
H21 H -0.0630 1.0457 0.4036 0.032 Uiso 1 1 calc R U . . .
C01H C -0.3721(2) 0.79024(17) 0.25530(13) 0.0310(4) Uani 1 1 d . . . . .
H22 H -0.4630 0.7999 0.2701 0.037 Uiso 1 1 calc R U . . .
C01I C 0.4387(2) 0.87842(16) 0.48342(13) 0.0300(4) Uani 1 1 d . . . . .
H23 H 0.5193 0.8745 0.5057 0.036 Uiso 1 1 calc R U . . .
C01J C 0.3144(2) 1.01849(17) -0.04502(13) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.2783 1.0911 -0.0699 0.038 Uiso 1 1 calc R U . . .
C01K C 0.4425(2) 0.95500(19) -0.06611(13) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.4939 0.9849 -0.1055 0.041 Uiso 1 1 calc R U . . .
C01L C 0.3282(2) 0.97123(16) 0.47608(13) 0.0298(4) Uani 1 1 d . . . . .
H24 H 0.3326 1.0311 0.4939 0.036 Uiso 1 1 calc R U . . .
C01M C 0.7797(2) 0.36854(18) 0.05670(13) 0.0300(4) Uani 1 1 d . . . . .
H12 H 0.8113 0.4186 0.0222 0.036 Uiso 1 1 calc R U . . .
C01N C 0.6535(2) 0.6074(2) -0.02801(12) 0.0319(5) Uani 1 1 d D . . . .
H34 H 0.5954 0.6620 -0.0702 0.014(8) Uiso 0.757(7) 1 calc R . P A 1
H35 H 0.6779 0.5378 -0.0447 0.036(11) Uiso 0.757(7) 1 calc R . P A 1
H36 H 0.6064 0.6743 -0.0652 0.16(12) Uiso 0.243(7) 1 calc R . P A 2
H37 H 0.6533 0.5481 -0.0528 0.00(2) Uiso 0.243(7) 1 calc R . P A 2
C01O C 0.8054(2) 0.18608(18) 0.10938(14) 0.0342(5) Uani 1 1 d . . . . .
H13 H 0.8531 0.1127 0.1102 0.041 Uiso 1 1 calc R U . . .
C01P C 0.8495(2) 0.26169(19) 0.05971(14) 0.0353(5) Uani 1 1 d . . . . .
H14 H 0.9286 0.2393 0.0275 0.042 Uiso 1 1 calc R U . . .
C01Q C 1.2706(2) 0.00278(19) 0.22091(14) 0.0364(5) Uani 1 1 d . . . . .
H38 H 1.3157 -0.0254 0.1722 0.044 Uiso 1 1 calc R U . . .
H39 H 1.2682 -0.0579 0.2632 0.044 Uiso 1 1 calc R U . . .
C01R C 0.1411(3) 0.7017(2) 0.70238(14) 0.0406(5) Uani 1 1 d . . . . .
H31 H 0.0958 0.6985 0.7554 0.061 Uiso 1 1 calc R U . . .
H32 H 0.2055 0.7375 0.7018 0.061 Uiso 1 1 calc R U . . .
H33 H 0.0745 0.7414 0.6602 0.061 Uiso 1 1 calc R U . . .
C01S C 0.7825(5) 0.6311(4) -0.0224(4) 0.0295(12) Uani 0.757(7) 1 d D U P A 1
H40 H 0.7607 0.6935 0.0039 0.035 Uiso 0.757(7) 1 calc R U P A 1
H41 H 0.8480 0.5698 0.0118 0.035 Uiso 0.757(7) 1 calc R U P A 1
C01T C 0.8462(3) 0.6529(2) -0.10542(18) 0.0325(8) Uani 0.757(7) 1 d D U P A 1
H42 H 0.7831 0.7180 -0.1376 0.039 Uiso 0.757(7) 1 calc R U P A 1
H43 H 0.9285 0.6671 -0.0981 0.039 Uiso 0.757(7) 1 calc R U P A 1
C01U C 0.8828(4) 0.5642(4) -0.1530(3) 0.0429(10) Uani 0.757(7) 1 d D U P A 1
H44 H 0.9229 0.5845 -0.2052 0.064 Uiso 0.757(7) 1 calc R U P A 1
H45 H 0.9474 0.4997 -0.1225 0.064 Uiso 0.757(7) 1 calc R U P A 1
H46 H 0.8018 0.5508 -0.1621 0.064 Uiso 0.757(7) 1 calc R U P A 1
C22 C 0.8468(16) 0.6153(12) -0.1761(8) 0.048(3) Uani 0.243(7) 1 d D U P A 2
H47 H 0.9169 0.5848 -0.2148 0.073 Uiso 0.243(7) 1 calc R U P A 2
H48 H 0.7645 0.6041 -0.1859 0.073 Uiso 0.243(7) 1 calc R U P A 2
H49 H 0.8289 0.6915 -0.1829 0.073 Uiso 0.243(7) 1 calc R U P A 2
C20 C 0.7979(15) 0.5984(14) -0.0210(11) 0.029(4) Uani 0.243(7) 1 d D U P A 2
H50 H 0.8347 0.5482 0.0295 0.035 Uiso 0.243(7) 1 calc R U P A 2
H51 H 0.7978 0.6686 -0.0152 0.035 Uiso 0.243(7) 1 calc R U P A 2
C21 C 0.8932(9) 0.5621(8) -0.0909(6) 0.036(3) Uani 0.243(7) 1 d D U P A 2
H52 H 0.9782 0.5721 -0.0833 0.043 Uiso 0.243(7) 1 calc R U P A 2
H53 H 0.9141 0.4850 -0.0864 0.043 Uiso 0.243(7) 1 calc R U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
S001 C00W 1.7205(19) . ?
S001 C00P 1.7232(18) . ?
S002 C019 1.7262(19) . ?
S002 C00K 1.7367(18) . ?
S003 C016 1.742(2) . ?
S003 C00V 1.7427(19) . ?
Cl2 C01Q 1.760(2) . ?
Cl1 C01Q 1.747(3) . ?
N006 C00H 1.385(2) . ?
N006 C009 1.386(2) . ?
N006 C00Z 1.463(2) . ?
N007 C00O 1.393(3) . ?
N007 C00Y 1.394(3) . ?
N007 C01N 1.472(3) . ?
C008 C009 1.407(2) . ?
C008 C00F 1.422(2) . ?
C008 C00C 1.438(2) . ?
C009 C00I 1.444(2) . ?
C00A C019 1.392(3) . ?
C00A C00N 1.435(3) . ?
C00A C00E 1.435(3) . ?
C00B C00X 1.399(3) . ?
C00B C00M 1.420(2) . ?
C00B C00H 1.487(2) . ?
C00C C00V 1.389(3) . ?
C00C C00T 1.443(3) . ?
C00D C01B 1.411(3) . ?
C00D C00Q 1.429(3) . ?
C00D C019 1.431(3) . ?
C00E C00Y 1.403(3) . ?
C00E C00J 1.425(3) . ?
C00F C00H 1.375(3) . ?
C00F H1 0.9500 . ?
C00G C00U 1.415(3) . ?
C00G C00I 1.429(3) . ?
C00G C00V 1.430(3) . ?
C00I C014 1.414(3) . ?
C00J C00O 1.402(3) . ?
C00J C00T 1.437(3) . ?
C00K C00N 1.362(3) . ?
C00K C00S 1.485(3) . ?
C00L C017 1.397(3) . ?
C00L C00S 1.413(3) . ?
C00L C00W 1.476(3) . ?
C00M C018 1.402(3) . ?
C00M C00P 1.472(3) . ?
C00N H2 0.9500 . ?
C00O C010 1.446(3) . ?
C00P C01G 1.376(3) . ?
C00Q C01D 1.415(3) . ?
C00Q C00Y 1.447(3) . ?
C00R C01C 1.413(3) . ?
C00R C010 1.427(3) . ?
C00R C016 1.431(3) . ?
C00S C015 1.397(3) . ?
C00T C016 1.389(3) . ?
C00U C011 1.372(3) . ?
C00U H3 0.9500 . ?
C00W C01A 1.367(3) . ?
C00X C01I 1.389(3) . ?
C00X H15 0.9500 . ?
C00Z C013 1.530(2) . ?
C00Z H25 0.9900 . ?
C00Z H26 0.9900 . ?
C010 C01M 1.417(3) . ?
C011 C012 1.401(3) . ?
C011 H4 0.9500 . ?
C012 C014 1.378(3) . ?
C012 H5 0.9500 . ?
C013 C01F 1.527(3) . ?
C013 H27 0.9900 . ?
C013 H28 0.9900 . ?
C014 H6 0.9500 . ?
C015 C01E 1.392(3) . ?
C015 H16 0.9500 . ?
C017 C01H 1.384(3) . ?
C017 H17 0.9500 . ?
C018 C01L 1.382(3) . ?
C018 H18 0.9500 . ?
C01A C01G 1.414(3) . ?
C01A H19 0.9500 . ?
C01B C01J 1.370(3) . ?
C01B H7 0.9500 . ?
C01C C01O 1.375(3) . ?
C01C H8 0.9500 . ?
C01D C01K 1.377(3) . ?
C01D H9 0.9500 . ?
C01E C01H 1.386(3) . ?
C01E H20 0.9500 . ?
C01F C01R 1.524(3) . ?
C01F H29 0.9900 . ?
C01F H30 0.9900 . ?
C01G H21 0.9500 . ?
C01H H22 0.9500 . ?
C01I C01L 1.381(3) . ?
C01I H23 0.9500 . ?
C01J C01K 1.391(3) . ?
C01J H10 0.9500 . ?
C01K H11 0.9500 . ?
C01L H24 0.9500 . ?
C01M C01P 1.379(3) . ?
C01M H12 0.9500 . ?
C01N C20 1.518(16) . ?
C01N C01S 1.544(6) . ?
C01N H34 0.9900 . ?
C01N H35 0.9900 . ?
C01N H36 0.9900 . ?
C01N H37 0.9900 . ?
C01O C01P 1.394(4) . ?
C01O H13 0.9500 . ?
C01P H14 0.9500 . ?
C01Q H38 0.9900 . ?
C01Q H39 0.9900 . ?
C01R H31 0.9800 . ?
C01R H32 0.9800 . ?
C01R H33 0.9800 . ?
C01S C01T 1.526(7) . ?
C01S H40 0.9900 . ?
C01S H41 0.9900 . ?
C01T C01U 1.512(5) . ?
C01T H42 0.9900 . ?
C01T H43 0.9900 . ?
C01U H44 0.9800 . ?
C01U H45 0.9800 . ?
C01U H46 0.9800 . ?
C22 C21 1.511(13) . ?
C22 H47 0.9800 . ?
C22 H48 0.9800 . ?
C22 H49 0.9800 . ?
C20 C21 1.529(15) . ?
C20 H50 0.9900 . ?
C20 H51 0.9900 . ?
C21 H52 0.9900 . ?
C21 H53 0.9900 . ?
 
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
C00W S001 C00P 93.16(9) . . ?
C019 S002 C00K 91.73(9) . . ?
C016 S003 C00V 91.17(9) . . ?
C00H N006 C009 108.72(14) . . ?
C00H N006 C00Z 123.20(15) . . ?
C009 N006 C00Z 128.07(15) . . ?
C00O N007 C00Y 108.36(15) . . ?
C00O N007 C01N 125.50(17) . . ?
C00Y N007 C01N 123.49(17) . . ?
C009 C008 C00F 107.53(15) . . ?
C009 C008 C00C 119.72(16) . . ?
C00F C008 C00C 132.16(17) . . ?
N006 C009 C008 107.39(15) . . ?
N006 C009 C00I 129.77(16) . . ?
C008 C009 C00I 122.75(16) . . ?
C019 C00A C00N 111.80(16) . . ?
C019 C00A C00E 117.27(17) . . ?
C00N C00A C00E 130.17(17) . . ?
C00X C00B C00M 119.28(16) . . ?
C00X C00B C00H 117.54(16) . . ?
C00M C00B C00H 123.15(16) . . ?
C00V C00C C008 116.94(16) . . ?
C00V C00C C00T 111.58(16) . . ?
C008 C00C C00T 130.57(16) . . ?
C01B C00D C00Q 119.69(18) . . ?
C01B C00D C019 121.03(18) . . ?
C00Q C00D C019 119.17(17) . . ?
C00Y C00E C00J 107.08(16) . . ?
C00Y C00E C00A 119.14(16) . . ?
C00J C00E C00A 132.17(17) . . ?
C00H C00F C008 107.15(16) . . ?
C00H C00F H1 126.4 . . ?
C008 C00F H1 126.4 . . ?
C00U C00G C00I 119.51(18) . . ?
C00U C00G C00V 121.45(17) . . ?
C00I C00G C00V 119.03(16) . . ?
C00F C00H N006 109.20(15) . . ?
C00F C00H C00B 129.83(16) . . ?
N006 C00H C00B 120.97(15) . . ?
C014 C00I C00G 117.48(16) . . ?
C014 C00I C009 125.99(17) . . ?
C00G C00I C009 116.53(17) . . ?
C00O C00J C00E 107.24(16) . . ?
C00O C00J C00T 120.01(17) . . ?
C00E C00J C00T 132.54(17) . . ?
C00N C00K C00S 130.78(17) . . ?
C00N C00K S002 111.82(14) . . ?
C00S C00K S002 117.33(13) . . ?
C017 C00L C00S 118.80(17) . . ?
C017 C00L C00W 119.57(18) . . ?
C00S C00L C00W 121.35(17) . . ?
C018 C00M C00B 118.19(17) . . ?
C018 C00M C00P 118.59(16) . . ?
C00B C00M C00P 123.20(16) . . ?
C00K C00N C00A 113.04(16) . . ?
C00K C00N H2 123.5 . . ?
C00A C00N H2 123.5 . . ?
N007 C00O C00J 108.35(16) . . ?
N007 C00O C010 129.59(18) . . ?
C00J C00O C010 121.78(18) . . ?
C01G C00P C00M 128.88(17) . . ?
C01G C00P S001 109.67(14) . . ?
C00M C00P S001 121.28(14) . . ?
C01D C00Q C00D 117.05(18) . . ?
C01D C00Q C00Y 126.60(19) . . ?
C00D C00Q C00Y 116.35(17) . . ?
C01C C00R C010 119.63(19) . . ?
C01C C00R C016 120.75(19) . . ?
C010 C00R C016 119.36(17) . . ?
C015 C00S C00L 119.16(18) . . ?
C015 C00S C00K 119.65(17) . . ?
C00L C00S C00K 121.08(16) . . ?
C016 C00T C00J 116.42(17) . . ?
C016 C00T C00C 111.92(16) . . ?
C00J C00T C00C 131.66(16) . . ?
C011 C00U C00G 121.22(18) . . ?
C011 C00U H3 119.4 . . ?
C00G C00U H3 119.4 . . ?
C00C C00V C00G 123.52(17) . . ?
C00C C00V S003 112.12(14) . . ?
C00G C00V S003 124.20(14) . . ?
C01A C00W C00L 131.22(18) . . ?
C01A C00W S001 110.47(14) . . ?
C00L C00W S001 117.98(14) . . ?
C01I C00X C00B 121.08(18) . . ?
C01I C00X H15 119.5 . . ?
C00B C00X H15 119.5 . . ?
N007 C00Y C00E 108.41(16) . . ?
N007 C00Y C00Q 129.12(17) . . ?
C00E C00Y C00Q 122.45(17) . . ?
N006 C00Z C013 113.13(15) . . ?
N006 C00Z H25 109.0 . . ?
C013 C00Z H25 109.0 . . ?
N006 C00Z H26 109.0 . . ?
C013 C00Z H26 109.0 . . ?
H25 C00Z H26 107.8 . . ?
C01M C010 C00R 117.49(18) . . ?
C01M C010 C00O 125.9(2) . . ?
C00R C010 C00O 116.60(17) . . ?
C00U C011 C012 119.54(18) . . ?
C00U C011 H4 120.2 . . ?
C012 C011 H4 120.2 . . ?
C014 C012 C011 120.61(19) . . ?
C014 C012 H5 119.7 . . ?
C011 C012 H5 119.7 . . ?
C01F C013 C00Z 111.96(16) . . ?
C01F C013 H27 109.2 . . ?
C00Z C013 H27 109.2 . . ?
C01F C013 H28 109.2 . . ?
C00Z C013 H28 109.2 . . ?
H27 C013 H28 107.9 . . ?
C012 C014 C00I 121.57(18) . . ?
C012 C014 H6 119.2 . . ?
C00I C014 H6 119.2 . . ?
C01E C015 C00S 121.10(19) . . ?
C01E C015 H16 119.4 . . ?
C00S C015 H16 119.4 . . ?
C00T C016 C00R 122.92(18) . . ?
C00T C016 S003 111.83(15) . . ?
C00R C016 S003 125.00(15) . . ?
C01H C017 C00L 121.1(2) . . ?
C01H C017 H17 119.4 . . ?
C00L C017 H17 119.4 . . ?
C01L C018 C00M 121.44(18) . . ?
C01L C018 H18 119.3 . . ?
C00M C018 H18 119.3 . . ?
C00A C019 C00D 123.56(17) . . ?
C00A C019 S002 111.59(14) . . ?
C00D C019 S002 124.18(14) . . ?
C00W C01A C01G 113.06(18) . . ?
C00W C01A H19 123.5 . . ?
C01G C01A H19 123.5 . . ?
C01J C01B C00D 121.4(2) . . ?
C01J C01B H7 119.3 . . ?
C00D C01B H7 119.3 . . ?
C01O C01C C00R 121.1(2) . . ?
C01O C01C H8 119.5 . . ?
C00R C01C H8 119.5 . . ?
C01K C01D C00Q 121.5(2) . . ?
C01K C01D H9 119.2 . . ?
C00Q C01D H9 119.2 . . ?
C01H C01E C015 119.39(19) . . ?
C01H C01E H20 120.3 . . ?
C015 C01E H20 120.3 . . ?
C01R C01F C013 113.90(18) . . ?
C01R C01F H29 108.8 . . ?
C013 C01F H29 108.8 . . ?
C01R C01F H30 108.8 . . ?
C013 C01F H30 108.8 . . ?
H29 C01F H30 107.7 . . ?
C00P C01G C01A 113.64(18) . . ?
C00P C01G H21 123.2 . . ?
C01A C01G H21 123.2 . . ?
C017 C01H C01E 120.3(2) . . ?
C017 C01H H22 119.8 . . ?
C01E C01H H22 119.8 . . ?
C01L C01I C00X 119.66(19) . . ?
C01L C01I H23 120.2 . . ?
C00X C01I H23 120.2 . . ?
C01B C01J C01K 119.3(2) . . ?
C01B C01J H10 120.4 . . ?
C01K C01J H10 120.4 . . ?
C01D C01K C01J 121.0(2) . . ?
C01D C01K H11 119.5 . . ?
C01J C01K H11 119.5 . . ?
C01I C01L C018 120.32(18) . . ?
C01I C01L H24 119.8 . . ?
C018 C01L H24 119.8 . . ?
C01P C01M C010 121.3(2) . . ?
C01P C01M H12 119.4 . . ?
C010 C01M H12 119.4 . . ?
N007 C01N C20 114.8(7) . . ?
N007 C01N C01S 112.7(3) . . ?
N007 C01N H34 109.1 . . ?
C01S C01N H34 109.1 . . ?
N007 C01N H35 109.1 . . ?
C01S C01N H35 109.1 . . ?
H34 C01N H35 107.8 . . ?
N007 C01N H36 108.6 . . ?
C20 C01N H36 108.6 . . ?
N007 C01N H37 108.6 . . ?
C20 C01N H37 108.6 . . ?
H36 C01N H37 107.5 . . ?
C01C C01O C01P 119.7(2) . . ?
C01C C01O H13 120.2 . . ?
C01P C01O H13 120.2 . . ?
C01M C01P C01O 120.8(2) . . ?
C01M C01P H14 119.6 . . ?
C01O C01P H14 119.6 . . ?
Cl1 C01Q Cl2 111.48(13) . . ?
Cl1 C01Q H38 109.3 . . ?
Cl2 C01Q H38 109.3 . . ?
Cl1 C01Q H39 109.3 . . ?
Cl2 C01Q H39 109.3 . . ?
H38 C01Q H39 108.0 . . ?
C01F C01R H31 109.5 . . ?
C01F C01R H32 109.5 . . ?
H31 C01R H32 109.5 . . ?
C01F C01R H33 109.5 . . ?
H31 C01R H33 109.5 . . ?
H32 C01R H33 109.5 . . ?
C01T C01S C01N 112.2(4) . . ?
C01T C01S H40 109.2 . . ?
C01N C01S H40 109.2 . . ?
C01T C01S H41 109.2 . . ?
C01N C01S H41 109.2 . . ?
H40 C01S H41 107.9 . . ?
C01U C01T C01S 114.7(3) . . ?
C01U C01T H42 108.6 . . ?
C01S C01T H42 108.6 . . ?
C01U C01T H43 108.6 . . ?
C01S C01T H43 108.6 . . ?
H42 C01T H43 107.6 . . ?
C01T C01U H44 109.5 . . ?
C01T C01U H45 109.5 . . ?
H44 C01U H45 109.5 . . ?
C01T C01U H46 109.5 . . ?
H44 C01U H46 109.5 . . ?
H45 C01U H46 109.5 . . ?
C21 C22 H47 109.5 . . ?
C21 C22 H48 109.5 . . ?
H47 C22 H48 109.5 . . ?
C21 C22 H49 109.5 . . ?
H47 C22 H49 109.5 . . ?
H48 C22 H49 109.5 . . ?
C01N C20 C21 116.5(12) . . ?
C01N C20 H50 108.2 . . ?
C21 C20 H50 108.2 . . ?
C01N C20 H51 108.2 . . ?
C21 C20 H51 108.2 . . ?
H50 C20 H51 107.3 . . ?
C22 C21 C20 117.9(11) . . ?
C22 C21 H52 107.8 . . ?
C20 C21 H52 107.8 . . ?
C22 C21 H53 107.8 . . ?
C20 C21 H53 107.8 . . ?
H52 C21 H53 107.2 . . ?
 
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
C00H N006 C009 C008 -0.85(19) . . . . ?
C00Z N006 C009 C008 -179.64(16) . . . . ?
C00H N006 C009 C00I 175.83(17) . . . . ?
C00Z N006 C009 C00I -3.0(3) . . . . ?
C00F C008 C009 N006 1.14(19) . . . . ?
C00C C008 C009 N006 173.37(15) . . . . ?
C00F C008 C009 C00I -175.83(16) . . . . ?
C00C C008 C009 C00I -3.6(3) . . . . ?
C009 C008 C00C C00V -6.5(2) . . . . ?
C00F C008 C00C C00V 163.54(18) . . . . ?
C009 C008 C00C C00T -174.52(17) . . . . ?
C00F C008 C00C C00T -4.5(3) . . . . ?
C019 C00A C00E C00Y -13.1(2) . . . . ?
C00N C00A C00E C00Y 156.02(18) . . . . ?
C019 C00A C00E C00J -176.52(18) . . . . ?
C00N C00A C00E C00J -7.4(3) . . . . ?
C009 C008 C00F C00H -1.00(19) . . . . ?
C00C C008 C00F C00H -171.90(18) . . . . ?
C008 C00F C00H N006 0.49(19) . . . . ?
C008 C00F C00H C00B -179.78(17) . . . . ?
C009 N006 C00H C00F 0.22(19) . . . . ?
C00Z N006 C00H C00F 179.08(15) . . . . ?
C009 N006 C00H C00B -179.54(15) . . . . ?
C00Z N006 C00H C00B -0.7(2) . . . . ?
C00X C00B C00H C00F -81.1(2) . . . . ?
C00M C00B C00H C00F 100.6(2) . . . . ?
C00X C00B C00H N006 98.6(2) . . . . ?
C00M C00B C00H N006 -79.7(2) . . . . ?
C00U C00G C00I C014 3.1(3) . . . . ?
C00V C00G C00I C014 -178.32(16) . . . . ?
C00U C00G C00I C009 -177.32(16) . . . . ?
C00V C00G C00I C009 1.3(2) . . . . ?
N006 C009 C00I C014 9.4(3) . . . . ?
C008 C009 C00I C014 -174.33(17) . . . . ?
N006 C009 C00I C00G -170.11(17) . . . . ?
C008 C009 C00I C00G 6.1(3) . . . . ?
C00Y C00E C00J C00O -7.6(2) . . . . ?
C00A C00E C00J C00O 157.29(19) . . . . ?
C00Y C00E C00J C00T 177.92(18) . . . . ?
C00A C00E C00J C00T -17.2(3) . . . . ?
C019 S002 C00K C00N 0.52(14) . . . . ?
C019 S002 C00K C00S 177.84(14) . . . . ?
C00X C00B C00M C018 -0.2(3) . . . . ?
C00H C00B C00M C018 178.11(17) . . . . ?
C00X C00B C00M C00P 178.42(17) . . . . ?
C00H C00B C00M C00P -3.3(3) . . . . ?
C00S C00K C00N C00A -176.73(18) . . . . ?
S002 C00K C00N C00A 0.1(2) . . . . ?
C019 C00A C00N C00K -0.9(2) . . . . ?
C00E C00A C00N C00K -170.48(18) . . . . ?
C00Y N007 C00O C00J -3.3(2) . . . . ?
C01N N007 C00O C00J -165.28(17) . . . . ?
C00Y N007 C00O C010 170.62(18) . . . . ?
C01N N007 C00O C010 8.6(3) . . . . ?
C00E C00J C00O N007 6.8(2) . . . . ?
C00T C00J C00O N007 -177.95(15) . . . . ?
C00E C00J C00O C010 -167.74(16) . . . . ?
C00T C00J C00O C010 7.6(3) . . . . ?
C018 C00M C00P C01G -8.8(3) . . . . ?
C00B C00M C00P C01G 172.60(19) . . . . ?
C018 C00M C00P S001 165.82(14) . . . . ?
C00B C00M C00P S001 -12.7(2) . . . . ?
C00W S001 C00P C01G -0.26(15) . . . . ?
C00W S001 C00P C00M -175.84(15) . . . . ?
C01B C00D C00Q C01D 0.9(3) . . . . ?
C019 C00D C00Q C01D 176.99(17) . . . . ?
C01B C00D C00Q C00Y -179.40(17) . . . . ?
C019 C00D C00Q C00Y -3.3(3) . . . . ?
C017 C00L C00S C015 -3.8(3) . . . . ?
C00W C00L C00S C015 170.13(16) . . . . ?
C017 C00L C00S C00K 172.28(17) . . . . ?
C00W C00L C00S C00K -13.8(3) . . . . ?
C00N C00K C00S C015 -71.1(3) . . . . ?
S002 C00K C00S C015 112.23(17) . . . . ?
C00N C00K C00S C00L 112.9(2) . . . . ?
S002 C00K C00S C00L -63.8(2) . . . . ?
C00O C00J C00T C016 -18.5(3) . . . . ?
C00E C00J C00T C016 155.38(19) . . . . ?
C00O C00J C00T C00C 160.90(19) . . . . ?
C00E C00J C00T C00C -25.2(3) . . . . ?
C00V C00C C00T C016 -12.9(2) . . . . ?
C008 C00C C00T C016 155.67(18) . . . . ?
C00V C00C C00T C00J 167.67(18) . . . . ?
C008 C00C C00T C00J -23.8(3) . . . . ?
C00I C00G C00U C011 -1.9(3) . . . . ?
C00V C00G C00U C011 179.55(18) . . . . ?
C008 C00C C00V C00G 14.4(3) . . . . ?
C00T C00C C00V C00G -175.36(16) . . . . ?
C008 C00C C00V S003 -161.19(13) . . . . ?
C00T C00C C00V S003 9.1(2) . . . . ?
C00U C00G C00V C00C 166.65(18) . . . . ?
C00I C00G C00V C00C -11.9(3) . . . . ?
C00U C00G C00V S003 -18.3(3) . . . . ?
C00I C00G C00V S003 163.10(14) . . . . ?
C016 S003 C00V C00C -2.53(15) . . . . ?
C016 S003 C00V C00G -178.05(17) . . . . ?
C017 C00L C00W C01A -34.4(3) . . . . ?
C00S C00L C00W C01A 151.7(2) . . . . ?
C017 C00L C00W S001 138.25(16) . . . . ?
C00S C00L C00W S001 -35.6(2) . . . . ?
C00P S001 C00W C01A -0.34(15) . . . . ?
C00P S001 C00W C00L -174.45(15) . . . . ?
C00M C00B C00X C01I 1.2(3) . . . . ?
C00H C00B C00X C01I -177.17(18) . . . . ?
C00O N007 C00Y C00E -1.5(2) . . . . ?
C01N N007 C00Y C00E 160.89(17) . . . . ?
C00O N007 C00Y C00Q 179.87(18) . . . . ?
C01N N007 C00Y C00Q -17.7(3) . . . . ?
C00J C00E C00Y N007 5.7(2) . . . . ?
C00A C00E C00Y N007 -161.57(16) . . . . ?
C00J C00E C00Y C00Q -175.62(17) . . . . ?
C00A C00E C00Y C00Q 17.1(3) . . . . ?
C01D C00Q C00Y N007 -10.5(3) . . . . ?
C00D C00Q C00Y N007 169.85(18) . . . . ?
C01D C00Q C00Y C00E 171.05(19) . . . . ?
C00D C00Q C00Y C00E -8.6(3) . . . . ?
C00H N006 C00Z C013 -101.32(19) . . . . ?
C009 N006 C00Z C013 77.3(2) . . . . ?
C01C C00R C010 C01M -3.2(3) . . . . ?
C016 C00R C010 C01M 170.99(17) . . . . ?
C01C C00R C010 C00O 176.36(17) . . . . ?
C016 C00R C010 C00O -9.4(3) . . . . ?
N007 C00O C010 C01M 12.9(3) . . . . ?
C00J C00O C010 C01M -173.84(18) . . . . ?
N007 C00O C010 C00R -166.59(18) . . . . ?
C00J C00O C010 C00R 6.6(3) . . . . ?
C00G C00U C011 C012 -0.6(3) . . . . ?
C00U C011 C012 C014 1.9(3) . . . . ?
N006 C00Z C013 C01F -166.73(16) . . . . ?
C011 C012 C014 C00I -0.6(3) . . . . ?
C00G C00I C014 C012 -1.9(3) . . . . ?
C009 C00I C014 C012 178.55(18) . . . . ?
C00L C00S C015 C01E 2.4(3) . . . . ?
C00K C00S C015 C01E -173.75(17) . . . . ?
C00J C00T C016 C00R 15.9(3) . . . . ?
C00C C00T C016 C00R -163.60(17) . . . . ?
C00J C00T C016 S003 -169.53(13) . . . . ?
C00C C00T C016 S003 10.9(2) . . . . ?
C01C C00R C016 C00T 172.17(18) . . . . ?
C010 C00R C016 C00T -2.0(3) . . . . ?
C01C C00R C016 S003 -1.6(3) . . . . ?
C010 C00R C016 S003 -175.77(14) . . . . ?
C00V S003 C016 C00T -4.94(15) . . . . ?
C00V S003 C016 C00R 169.47(17) . . . . ?
C00S C00L C017 C01H 2.0(3) . . . . ?
C00W C00L C017 C01H -172.08(18) . . . . ?
C00B C00M C018 C01L -1.3(3) . . . . ?
C00P C00M C018 C01L -179.90(18) . . . . ?
C00N C00A C019 C00D -169.69(16) . . . . ?
C00E C00A C019 C00D 1.4(3) . . . . ?
C00N C00A C019 S002 1.3(2) . . . . ?
C00E C00A C019 S002 172.33(13) . . . . ?
C01B C00D C019 C00A -177.06(18) . . . . ?
C00Q C00D C019 C00A 6.9(3) . . . . ?
C01B C00D C019 S002 13.1(3) . . . . ?
C00Q C00D C019 S002 -162.91(14) . . . . ?
C00K S002 C019 C00A -1.04(14) . . . . ?
C00K S002 C019 C00D 169.87(17) . . . . ?
C00L C00W C01A C01G 173.93(19) . . . . ?
S001 C00W C01A C01G 0.8(2) . . . . ?
C00Q C00D C01B C01J 0.8(3) . . . . ?
C019 C00D C01B C01J -175.19(18) . . . . ?
C010 C00R C01C C01O 2.4(3) . . . . ?
C016 C00R C01C C01O -171.73(19) . . . . ?
C00D C00Q C01D C01K -2.1(3) . . . . ?
C00Y C00Q C01D C01K 178.3(2) . . . . ?
C00S C015 C01E C01H 1.0(3) . . . . ?
C00Z C013 C01F C01R -54.8(2) . . . . ?
C00M C00P C01G C01A 175.94(18) . . . . ?
S001 C00P C01G C01A 0.8(2) . . . . ?
C00W C01A C01G C00P -1.1(3) . . . . ?
C00L C017 C01H C01E 1.4(3) . . . . ?
C015 C01E C01H C017 -2.9(3) . . . . ?
C00B C00X C01I C01L -0.8(3) . . . . ?
C00D C01B C01J C01K -1.4(3) . . . . ?
C00Q C01D C01K C01J 1.5(3) . . . . ?
C01B C01J C01K C01D 0.3(3) . . . . ?
C00X C01I C01L C018 -0.6(3) . . . . ?
C00M C018 C01L C01I 1.7(3) . . . . ?
C00R C010 C01M C01P 1.9(3) . . . . ?
C00O C010 C01M C01P -177.62(19) . . . . ?
C00O N007 C01N C20 -84.3(8) . . . . ?
C00Y N007 C01N C20 116.3(8) . . . . ?
C00O N007 C01N C01S -101.2(3) . . . . ?
C00Y N007 C01N C01S 99.4(3) . . . . ?
C00R C01C C01O C01P -0.1(3) . . . . ?
C010 C01M C01P C01O 0.3(3) . . . . ?
C01C C01O C01P C01M -1.3(3) . . . . ?
N007 C01N C01S C01T -169.4(3) . . . . ?
C01N C01S C01T C01U -57.9(4) . . . . ?
N007 C01N C20 C21 159.7(10) . . . . ?
C01N C20 C21 C22 47.8(17) . . . . ?
 
_refine_diff_density_max    0.988
_refine_diff_density_min   -1.180
_refine_diff_density_rms    0.064



