#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:03:43 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180463 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213299
loop_
_publ_author_name
'Kemperman, Gerardus J.'
'de Gelder, Rene'
'Dommerholt, Frederik J.'
'Raemakers-Franken, Petronella C.'
'Klunder, Antonius J. H.'
'Zwanenburg, Binne'
_publ_contact_author
;
        Dr. R. de Gelder
        Crystallography Department
        University of Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_section_title
;
 Induced fit phenomena in clathrate structures of cephalosporins
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1425
_journal_paper_doi               10.1039/b001692f
_journal_year                    2000
_chemical_formula_sum            'C42 H56 N6 O19 S2'
_chemical_formula_weight         1013.05
_chemical_name_systematic
; 
Cefadroxil/2,7-dihydroxynaphthalene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-05-04
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0902(7)
_cell_length_b                   21.273(3)
_cell_length_c                   31.004(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      23.058
_cell_measurement_theta_min      20.890
_cell_volume                     4676.3(10)
_computing_data_collection
;
CAD4 EXPRESS (Enraf-Nonius, 1994)
;
_computing_data_reduction
;
local programs (Smits et al., 1988),
profile analysis (Lehman & Larsen, 1974, Grant & Gabe, 1978),
EMPABS (North et al., 1968)
;
_computing_molecular_graphics
;
PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       ω/2θ-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5017
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        5.832
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  1.033
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   experimental
_exptl_crystal_colour            'transparent colourless'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular thin needle'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_Flack   -0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1085
_refine_ls_R_factor_obs          0.1085
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1866P)²+10.9705P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3064
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_obs         0.2737
_refine_ls_wR_factor_ref         0.3064
_reflns_number_gt                3705
_reflns_number_observed          3705
_reflns_number_total             5017
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001692fsup1.cif
_cod_data_source_block           CODI27
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (67
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (98 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4676.4(9)
_cod_database_code               7213299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_calc_flag
_atom_site_refinement_flags
S1A S -0.0110(4) -0.21051(10) 0.35630(7) 0.0346(5) Uani 1 d .
C2A C -0.0691(15) -0.1273(4) 0.3604(3) 0.038(2) Uani 1 d .
H2A H -0.1894 -0.1233 0.3758 0.045 Uiso 1 calc R
H2B H 0.0276 -0.1067 0.3781 0.045 Uiso 1 calc R
C3A C -0.0848(14) -0.0918(4) 0.3180(3) 0.033(2) Uani 1 d .
C4A C -0.1172(16) -0.1187(4) 0.2798(3) 0.036(2) Uani 1 d .
N5A N -0.1483(12) -0.1850(3) 0.2783(2) 0.0320(17) Uani 1 d .
C6A C -0.1816(14) -0.2268(4) 0.3145(3) 0.0301(19) Uani 1 d .
H6A H -0.3139 -0.2271 0.3247 0.036 Uiso 1 calc R
C7A C -0.1320(14) -0.2817(4) 0.2837(3) 0.032(2) Uani 1 d .
H7A H -0.2455 -0.3061 0.2756 0.038 Uiso 1 calc R
C8A C -0.0888(14) -0.2310(4) 0.2506(3) 0.034(2) Uani 1 d .
C9A C -0.1405(17) -0.0856(4) 0.2381(3) 0.041(2) Uani 1 d .
C10A C -0.0757(18) -0.0211(4) 0.3249(4) 0.048(3) Uani 1 d .
H10A H -0.1760 -0.0083 0.3443 0.072 Uiso 1 calc R
H10B H -0.0906 0.0002 0.2974 0.072 Uiso 1 calc R
H10C H 0.0453 -0.0100 0.3374 0.072 Uiso 1 calc R
O11A O -0.0328(13) -0.0399(3) 0.2298(3) 0.055(2) Uani 1 d .
O12A O -0.2683(15) -0.1046(4) 0.2137(2) 0.062(3) Uani 1 d .
O13A O -0.0252(15) -0.2296(3) 0.2145(2) 0.054(2) Uani 1 d .
N14A N 0.0249(12) -0.3224(3) 0.2941(2) 0.0326(17) Uani 1 d .
H14A H 0.1388 -0.3098 0.2882 0.039 Uiso 1 calc R
C15A C 0.0012(15) -0.3781(4) 0.3123(3) 0.0326(19) Uani 1 d .
O16A O -0.1511(11) -0.4038(3) 0.3177(3) 0.049(2) Uani 1 d .
C17A C 0.1844(16) -0.4098(5) 0.3272(3) 0.040(2) Uani 1 d .
H17A H 0.2739 -0.4116 0.3027 0.048 Uiso 1 calc R
N18A N 0.1341(18) -0.4757(4) 0.3408(3) 0.064(3) Uani 1 d .
H18A H 0.2369 -0.4948 0.3517 0.096 Uiso 1 calc R
H18B H 0.0922 -0.4974 0.3178 0.096 Uiso 1 calc R
H18C H 0.0433 -0.4743 0.3610 0.096 Uiso 1 calc R
C19A C 0.2738(14) -0.3754(4) 0.3637(3) 0.032(2) Uani 1 d .
C20A C 0.1683(16) -0.3564(4) 0.3992(3) 0.037(2) Uani 1 d .
H20A H 0.0375 -0.3637 0.3997 0.045 Uiso 1 calc R
C21A C 0.2547(15) -0.3266(5) 0.4342(3) 0.039(2) Uani 1 d .
H21A H 0.1823 -0.3139 0.4580 0.046 Uiso 1 calc R
C22A C 0.4494(14) -0.3158(4) 0.4336(3) 0.032(2) Uani 1 d .
C23A C 0.5526(14) -0.3330(5) 0.3975(3) 0.041(2) Uani 1 d .
H23A H 0.6828 -0.3249 0.3964 0.049 Uiso 1 calc R
C24A C 0.4635(13) -0.3622(5) 0.3630(3) 0.038(2) Uani 1 d .
H24A H 0.5348 -0.3731 0.3386 0.046 Uiso 1 calc R
O25A O 0.5385(11) -0.2891(4) 0.4675(2) 0.0476(18) Uani 1 d .
H25A H 0.4718 -0.2924 0.4894 0.071 Uiso 1 calc R
S1B S 0.5189(5) -0.08447(12) 0.91826(8) 0.0513(8) Uani 1 d .
C2B C 0.5792(19) -0.0135(5) 0.9465(3) 0.050(3) Uani 1 d .
H2C H 0.7027 0.0002 0.9359 0.060 Uiso 1 calc R
H2D H 0.4878 0.0187 0.9380 0.060 Uiso 1 calc R
C3B C 0.588(2) -0.0140(5) 0.9953(3) 0.052(3) Uani 1 d .
C4B C 0.598(2) -0.0669(5) 1.0205(3) 0.054(3) Uani 1 d .
N5B N 0.5950(18) -0.1246(4) 0.9997(3) 0.053(3) Uani 1 d .
C6B C 0.635(2) -0.1385(5) 0.9532(3) 0.047(3) Uani 1 d .
H6B H 0.7714 -0.1433 0.9468 0.056 Uiso 1 calc R
C7B C 0.533(2) -0.2021(5) 0.9612(4) 0.053(3) Uani 1 d .
H7B H 0.6183 -0.2388 0.9605 0.064 Uiso 1 calc R
C8B C 0.496(2) -0.1783(5) 1.0058(4) 0.056(3) Uani 1 d .
C9B C 0.639(2) -0.0677(6) 1.0692(3) 0.053(3) Uani 1 d .
C10B C 0.592(3) 0.0519(5) 1.0133(4) 0.072(5) Uani 1 d .
H10D H 0.4658 0.0692 1.0134 0.108 Uiso 1 calc R
H10E H 0.6736 0.0779 0.9956 0.108 Uiso 1 calc R
H10F H 0.6407 0.0509 1.0426 0.108 Uiso 1 calc R
O11B O 0.5736(19) -0.0227(5) 1.0915(3) 0.083(3) Uani 1 d .
O12B O 0.7327(16) -0.1087(4) 1.0828(3) 0.063(2) Uani 1 d .
O13B O 0.4071(16) -0.1981(4) 1.0373(2) 0.063(2) Uani 1 d .
N14B N 0.3586(17) -0.2119(4) 0.9368(3) 0.055(3) Uani 1 d .
H14B H 0.2555 -0.1942 0.9460 0.066 Uiso 1 calc R
C15B C 0.3511(19) -0.2466(5) 0.9012(3) 0.048(3) Uani 1 d .
O16B O 0.4905(16) -0.2755(4) 0.8867(2) 0.067(3) Uani 1 d .
C17B C 0.163(2) -0.2521(5) 0.8791(3) 0.050(3) Uani 1 d .
H17B H 0.0658 -0.2569 0.9017 0.060 Uiso 1 calc R
N18B N 0.1614(18) -0.3115(5) 0.8519(3) 0.058(3) Uani 1 d .
H18D H 0.0414 -0.3225 0.8462 0.087 Uiso 1 calc R
H18E H 0.2187 -0.3428 0.8664 0.087 Uiso 1 calc R
H18F H 0.2231 -0.3045 0.8270 0.087 Uiso 1 calc R
C19B C 0.1068(19) -0.1972(5) 0.8514(4) 0.053(3) Uani 1 d .
C20B C 0.234(2) -0.1611(5) 0.8294(3) 0.050(3) Uani 1 d .
H20B H 0.3636 -0.1684 0.8341 0.060 Uiso 1 calc R
C21B C 0.1829(18) -0.1144(5) 0.8006(3) 0.046(3) Uani 1 d .
H21B H 0.2753 -0.0909 0.7860 0.055 Uiso 1 calc R
C22B C -0.0081(19) -0.1029(5) 0.7935(3) 0.046(3) Uani 1 d .
C23B C -0.1427(19) -0.1376(5) 0.8156(4) 0.059(4) Uani 1 d .
H23B H -0.2714 -0.1288 0.8115 0.071 Uiso 1 calc R
C24B C -0.088(2) -0.1853(6) 0.8440(4) 0.068(4) Uani 1 d .
H24B H -0.1804 -0.2095 0.8581 0.082 Uiso 1 calc R
O25B O -0.0712(12) -0.0588(3) 0.7654(2) 0.0477(18) Uani 1 d .
H25B H 0.0198 -0.0390 0.7554 0.071 Uiso 1 calc R
C30 C -0.580(2) 0.0457(5) 0.4556(4) 0.057(3) Uani 1 d .
O30 O -0.5854(16) 0.1077(3) 0.4663(3) 0.065(3) Uani 1 d .
H30 H -0.5558 0.1119 0.4921 0.098 Uiso 1 calc R
C31 C -0.588(2) -0.0006(6) 0.4869(4) 0.061(4) Uani 1 d .
H31 H -0.5952 0.0110 0.5161 0.073 Uiso 1 calc R
O31 O -0.5830(12) -0.1354(3) 0.3031(3) 0.0511(19) Uani 1 d .
H31A H -0.6071 -0.1056 0.2867 0.077 Uiso 1 calc R
C32 C -0.586(2) -0.0631(6) 0.4761(4) 0.061(4) Uani 1 d .
H32 H -0.5866 -0.0939 0.4978 0.073 Uiso 1 calc R
C33 C -0.5815(17) -0.0808(5) 0.4329(4) 0.047(3) Uani 1 d .
C34 C -0.5729(17) -0.0334(5) 0.3995(4) 0.048(3) Uani 1 d .
C35 C -0.5705(18) 0.0295(5) 0.4131(4) 0.051(3) Uani 1 d .
H35 H -0.5624 0.0615 0.3922 0.061 Uiso 1 calc R
C36 C -0.5779(14) -0.1147(5) 0.3445(4) 0.043(2) Uani 1 d .
C37 C -0.5842(15) -0.1619(5) 0.3784(4) 0.046(3) Uani 1 d .
H37 H -0.5895 -0.2047 0.3709 0.055 Uiso 1 calc R
C38 C -0.5827(18) -0.1455(5) 0.4203(4) 0.051(3) Uani 1 d .
H38 H -0.5824 -0.1770 0.4416 0.061 Uiso 1 calc R
C39 C -0.5746(16) -0.0525(4) 0.3571(4) 0.043(2) Uani 1 d .
H39 H -0.5735 -0.0214 0.3356 0.052 Uiso 1 calc R
O40 O -0.6251(12) -0.2590(4) 0.2708(3) 0.054(2) Uani 1 d .
O50 O -0.1422(15) -0.2282(7) 0.4585(3) 0.096(4) Uani 1 d .
O60 O -0.6603(16) -0.0396(4) 0.2481(3) 0.067(3) Uani 1 d .
O70 O -0.417(2) -0.3802(5) -0.0533(3) 0.098(4) Uani 1 d .
O80 O -0.720(2) -0.1609(8) 0.1762(5) 0.152(7) Uani 1 d .
O90 O -0.176(3) -0.4995(13) 0.3985(7) 0.226(13) Uani 1 d .
O100 O 0.047(3) 0.0361(16) 0.6694(6) 0.262(16) Uani 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_publ_flag
C6A S1A C2A 94.9(4) y
C3A C2A S1A 115.9(7) y
C4A C3A C2A 124.6(8) y
C4A C3A C10A 123.7(9) y
C2A C3A C10A 111.5(8) y
C3A C4A N5A 118.5(8) y
C3A C4A C9A 126.2(8) y
N5A C4A C9A 115.0(8) y
C8A N5A C4A 132.8(9) y
C8A N5A C6A 95.6(7) y
C4A N5A C6A 127.2(7) y
N5A C6A C7A 86.9(6) y
N5A C6A S1A 109.2(6) y
C7A C6A S1A 115.8(6) y
N14A C7A C8A 114.9(8) y
N14A C7A C6A 119.2(7) y
C8A C7A C6A 85.8(7) y
O13A C8A N5A 132.8(9) y
O13A C8A C7A 135.9(9) y
N5A C8A C7A 91.3(7) y
O12A C9A O11A 124.5(9) y
O12A C9A C4A 117.2(9) y
O11A C9A C4A 118.3(9) y
C15A N14A C7A 122.3(9) y
O16A C15A N14A 124.9(9) y
O16A C15A C17A 120.6(8) y
N14A C15A C17A 114.5(9) y
C19A C17A N18A 110.2(9) y
C19A C17A C15A 112.0(8) y
N18A C17A C15A 107.0(9) y
C24A C19A C20A 118.6(10) y
C24A C19A C17A 120.4(9) y
C20A C19A C17A 121.0(9) y
C19A C20A C21A 120.7(10) y
C20A C21A C22A 119.9(10) y
O25A C22A C23A 119.4(9) y
O25A C22A C21A 121.4(9) y
C23A C22A C21A 119.1(9) y
C22A C23A C24A 120.0(9) y
C19A C24A C23A 121.6(10) y
C6B S1B C2B 97.8(5) y
C3B C2B S1B 119.4(7) y
C4B C3B C10B 123.5(10) y
C4B C3B C2B 125.2(10) y
C10B C3B C2B 111.3(9) y
C3B C4B N5B 117.5(9) y
C3B C4B C9B 125.3(10) y
N5B C4B C9B 116.7(10) y
C8B N5B C4B 133.5(11) y
C8B N5B C6B 93.9(9) y
C4B N5B C6B 128.1(8) y
N5B C6B C7B 85.9(8) y
N5B C6B S1B 111.7(7) y
C7B C6B S1B 116.2(10) y
N14B C7B C8B 112.2(11) y
N14B C7B C6B 115.8(9) y
C8B C7B C6B 86.3(8) y
O13B C8B N5B 131.5(11) y
O13B C8B C7B 134.7(12) y
N5B C8B C7B 93.7(9) y
O12B C9B O11B 124.9(11) y
O12B C9B C4B 117.7(11) y
O11B C9B C4B 117.3(11) y
C15B N14B C7B 122.8(10) y
O16B C15B N14B 122.8(13) y
O16B C15B C17B 119.9(10) y
N14B C15B C17B 117.2(11) y
C19B C17B C15B 115.9(11) y
C19B C17B N18B 109.1(9) y
C15B C17B N18B 108.9(10) y
C20B C19B C24B 117.5(10) y
C20B C19B C17B 123.0(12) y
C24B C19B C17B 119.2(12) y
C19B C20B C21B 123.3(12) y
C20B C21B C22B 118.9(11) y
O25B C22B C23B 117.3(11) y
O25B C22B C21B 122.8(11) y
C23B C22B C21B 119.9(10) y
C22B C23B C24B 120.5(13) y
C23B C24B C19B 119.9(12) y
O30 C30 C35 118.9(11) y
O30 C30 C31 121.1(11) y
C35 C30 C31 119.9(10) y
C32 C31 C30 121.3(12) y
C31 C32 C33 119.9(12) y
C32 C33 C38 121.6(11) y
C32 C33 C34 120.1(10) y
C38 C33 C34 118.3(10) y
C39 C34 C35 124.6(10) y
C39 C34 C33 118.6(10) y
C35 C34 C33 116.8(10) y
C30 C35 C34 122.0(11) y
O31 C36 C39 125.5(10) y
O31 C36 C37 117.2(9) y
C39 C36 C37 117.2(10) y
C38 C37 C36 121.2(10) y
C37 C38 C33 120.9(11) y
C34 C39 C36 123.6(10) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1A C6A 1.806(9) y
S1A C2A 1.823(9) y
C2A C3A 1.520(13) y
C3A C4A 1.336(13) y
C3A C10A 1.521(12) y
C4A N5A 1.429(11) y
C4A C9A 1.482(13) y
N5A C8A 1.367(12) y
N5A C6A 1.452(11) y
C6A C7A 1.550(12) y
C7A N14A 1.447(12) y
C7A C8A 1.519(13) y
C8A O13A 1.207(12) y
C9A O12A 1.247(13) y
C9A O11A 1.263(12) y
N14A C15A 1.323(11) y
C15A O16A 1.223(13) y
C15A C17A 1.534(14) y
C17A C19A 1.488(14) y
C17A N18A 1.507(15) y
C19A C24A 1.375(14) y
C19A C20A 1.393(13) y
C20A C21A 1.397(14) y
C21A C22A 1.400(14) y
C22A O25A 1.350(11) y
C22A C23A 1.386(13) y
C23A C24A 1.390(14) y
S1B C6B 1.781(11) y
S1B C2B 1.796(12) y
C2B C3B 1.516(15) y
C3B C4B 1.371(15) y
C3B C10B 1.509(15) y
C4B N5B 1.386(14) y
C4B C9B 1.540(15) y
N5B C8B 1.355(16) y
N5B C6B 1.499(13) y
C6B C7B 1.558(16) y
C7B N14B 1.462(18) y
C7B C8B 1.496(15) y
C8B O13B 1.234(14) y
C9B O12B 1.176(15) y
C9B O11B 1.268(15) y
N14B C15B 1.330(14) y
C15B O16B 1.248(15) y
C15B C17B 1.504(19) y
C17B C19B 1.503(15) y
C17B N18B 1.520(14) y
C19B C20B 1.369(17) y
C19B C24B 1.43(2) y
C20B C21B 1.385(14) y
C21B C22B 1.393(18) y
C22B O25B 1.358(11) y
C22B C23B 1.387(17) y
C23B C24B 1.397(16) y
C30 O30 1.361(12) y
C30 C35 1.364(16) y
C30 C31 1.384(17) y
C31 C32 1.371(17) y
O31 C36 1.359(13) y
C32 C33 1.390(16) y
C33 C38 1.432(14) y
C33 C34 1.446(15) y
C34 C39 1.376(15) y
C34 C35 1.404(15) y
C36 C39 1.380(14) y
C36 C37 1.456(16) y
C37 C38 1.345(16) y
