#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508729.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_4508729
loop_
_publ_author_name
'Manoj, K.'
'Gonnade, Rajesh G.'
'Bhadbhade, Mohan M.'
'Shashidhar, Mysore S.'
_publ_section_title
;
 Subtle Crossover from C−H···O to
 SO···CO Short Contacts in the Association of
 Diastereomers of
 2,4(6)-Di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol
 1,3,5-Orthoformate upon Formation of Pseudopolymorphs
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1485
_journal_paper_doi               10.1021/cg060127l
_journal_volume                  6
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H32 O11 S, 1(C4 H8 O2), 0.75(C5 H5 N)'
_chemical_formula_sum            'C35.75 H35.75 N0.88 O11.38 S'
_chemical_formula_weight         691.71
_chemical_name_systematic
;
 6(4)-O-CAMPHORSULPHONYL 2,4(6)DIBENZOYL MYO-INOSITOL 1,3,5 ORTHOFORMATE
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 111.469(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.896(3)
_cell_length_b                   10.9667(11)
_cell_length_c                   22.408(2)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.33
_cell_volume                     7065.6(12)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL, ORTEP 3, MERCURY 1.2.1'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega and phi Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2907
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         9421
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1604P)²+2.9849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                7094
_reflns_number_total             9421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060127lsup1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'SYN' changed to 'syn'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_symmetry_cell_setting' value 'MONOCLINIC' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7065.8(12)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4508729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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 0.73002(7) 0.0491(2) 0.88073(9) 0.0535(6) Uani 1 1 d . . .
O1 O 0.65446(14) 0.4294(5) 0.6873(2) 0.0366(11) Uani 1 1 d . . .
O2 O 0.58770(12) 0.3874(4) 0.7469(2) 0.0308(10) Uani 1 1 d . . .
O3 O 0.68475(14) 0.4678(5) 0.7959(2) 0.0400(12) Uani 1 1 d . . .
O4 O 0.69427(15) 0.1447(5) 0.8376(2) 0.0384(11) Uani 1 1 d . . .
O5 O 0.73118(14) 0.3745(5) 0.7471(2) 0.0419(12) Uani 1 1 d . . .
O6 O 0.66232(14) 0.0976(4) 0.7036(2) 0.0342(10) Uani 1 1 d . . .
O7 O 0.58059(14) 0.3058(5) 0.8349(2) 0.0399(12) Uani 1 1 d . . .
O8 O 0.61705(16) 0.1077(5) 0.5999(2) 0.0461(12) Uani 1 1 d . . .
O9 O 0.77427(19) 0.0734(8) 0.8775(3) 0.079(2) Uani 1 1 d . . .
O10 O 0.7088(3) -0.0678(6) 0.8605(3) 0.077(2) Uani 1 1 d . . .
O11 O 0.70210(16) 0.3237(5) 0.9601(2) 0.0465(12) Uani 1 1 d . . .
C1 C 0.6370(2) 0.3116(7) 0.6956(3) 0.0313(14) Uani 1 1 d . . .
H1 H 0.6087 0.2930 0.6587 0.038 Uiso 1 1 calc R . .
C2 C 0.62679(18) 0.3083(6) 0.7565(3) 0.0294(14) Uani 1 1 d . . .
H2 H 0.6187 0.2249 0.7644 0.035 Uiso 1 1 calc R . .
C3 C 0.6698(2) 0.3489(7) 0.8112(3) 0.0316(14) Uani 1 1 d . . .
H3 H 0.6633 0.3546 0.8508 0.038 Uiso 1 1 calc R . .
C4 C 0.7093(2) 0.2613(7) 0.8205(3) 0.0355(16) Uani 1 1 d . . .
H4 H 0.7374 0.2897 0.8551 0.043 Uiso 1 1 calc R . .
C5 C 0.7181(2) 0.2525(7) 0.7580(3) 0.0368(16) Uani 1 1 d . . .
H5 H 0.7436 0.1955 0.7628 0.044 Uiso 1 1 calc R . .
C6 C 0.6755(2) 0.2192(7) 0.6990(3) 0.0341(15) Uani 1 1 d . . .
H6 H 0.6832 0.2278 0.6605 0.041 Uiso 1 1 calc R . .
C7 C 0.6944(2) 0.4611(8) 0.7405(3) 0.0416(17) Uani 1 1 d . . .
H7 H 0.7048 0.5417 0.7324 0.050 Uiso 1 1 calc R . .
C8 C 0.56680(19) 0.3746(6) 0.7893(3) 0.0308(14) Uani 1 1 d . . .
C9 C 0.5252(2) 0.4539(7) 0.7759(3) 0.0374(16) Uani 1 1 d . . .
C10 C 0.5037(2) 0.4561(8) 0.8195(4) 0.0444(18) Uani 1 1 d . . .
H10 H 0.5149 0.4075 0.8560 0.053 Uiso 1 1 calc R . .
C11 C 0.4651(2) 0.5305(8) 0.8099(4) 0.052(2) Uani 1 1 d . . .
H11 H 0.4511 0.5334 0.8402 0.062 Uiso 1 1 calc R . .
C12 C 0.4479(2) 0.6002(8) 0.7543(4) 0.051(2) Uani 1 1 d . . .
H12 H 0.4224 0.6508 0.7476 0.061 Uiso 1 1 calc R . .
C13 C 0.4687(2) 0.5946(8) 0.7083(4) 0.052(2) Uani 1 1 d . . .
H13 H 0.4568 0.6396 0.6706 0.063 Uiso 1 1 calc R . .
C14 C 0.5074(2) 0.5212(7) 0.7199(4) 0.0441(18) Uani 1 1 d . . .
H14 H 0.5216 0.5169 0.6898 0.053 Uiso 1 1 calc R . .
C15 C 0.6327(2) 0.0504(7) 0.6480(3) 0.0390(17) Uani 1 1 d . . .
C16 C 0.6204(2) -0.0787(7) 0.6546(4) 0.0432(17) Uani 1 1 d . . .
C17 C 0.6431(3) -0.1471(8) 0.7074(5) 0.054(2) Uani 1 1 d . . .
H17 H 0.6677 -0.1136 0.7412 0.065 Uiso 1 1 calc R . .
C18 C 0.6296(4) -0.2673(10) 0.7111(6) 0.078(3) Uani 1 1 d . . .
H18 H 0.6449 -0.3123 0.7480 0.094 Uiso 1 1 calc R . .
C19 C 0.5953(4) -0.3187(10) 0.6632(8) 0.102(5) Uani 1 1 d . . .
H19 H 0.5866 -0.3990 0.6660 0.122 Uiso 1 1 calc R . .
C20 C 0.5727(3) -0.2495(10) 0.6084(7) 0.094(4) Uani 1 1 d . . .
H20 H 0.5492 -0.2846 0.5738 0.112 Uiso 1 1 calc R . .
C21 C 0.5848(3) -0.1305(8) 0.6052(5) 0.061(2) Uani 1 1 d . . .
H21 H 0.5686 -0.0844 0.5690 0.073 Uiso 1 1 calc R . .
C22 C 0.7336(2) 0.0782(8) 0.9604(3) 0.0431(17) Uani 1 1 d . . .
H22A H 0.7479 0.0078 0.9864 0.052 Uiso 1 1 calc R . .
H22B H 0.7545 0.1466 0.9768 0.052 Uiso 1 1 calc R . .
C23 C 0.6881(2) 0.1061(7) 0.9711(3) 0.0382(16) Uani 1 1 d . . .
C24 C 0.6415(2) 0.0593(8) 0.9232(4) 0.0456(18) Uani 1 1 d . . .
H24A H 0.6443 -0.0241 0.9106 0.055 Uiso 1 1 calc R . .
H24B H 0.6306 0.1101 0.8851 0.055 Uiso 1 1 calc R . .
C25 C 0.6081(2) 0.0674(9) 0.9611(4) 0.058(2) Uani 1 1 d . . .
H25A H 0.5811 0.1175 0.9387 0.069 Uiso 1 1 calc R . .
H25B H 0.5978 -0.0128 0.9685 0.069 Uiso 1 1 calc R . .
C26 C 0.6389(2) 0.1265(9) 1.0235(4) 0.057(2) Uani 1 1 d . . .
H26 H 0.6273 0.1181 1.0586 0.069 Uiso 1 1 calc R . .
C27 C 0.6474(2) 0.2585(8) 1.0085(4) 0.054(2) Uani 1 1 d . . .
H27A H 0.6189 0.2966 0.9804 0.065 Uiso 1 1 calc R . .
H27B H 0.6604 0.3064 1.0474 0.065 Uiso 1 1 calc R . .
C28 C 0.6817(2) 0.2448(7) 0.9758(3) 0.0392(16) Uani 1 1 d . . .
C29 C 0.6871(2) 0.0640(9) 1.0368(3) 0.057(2) Uani 1 1 d . . .
C30 C 0.6873(3) -0.0684(10) 1.0452(5) 0.078(3) Uani 1 1 d . . .
H30A H 0.6633 -0.1044 1.0092 0.118 Uiso 1 1 calc R . .
H30B H 0.6819 -0.0871 1.0838 0.118 Uiso 1 1 calc R . .
H30C H 0.7170 -0.1005 1.0483 0.118 Uiso 1 1 calc R . .
C31 C 0.7257(3) 0.1209(11) 1.0933(3) 0.071(3) Uani 1 1 d . . .
H31A H 0.7545 0.0793 1.0999 0.107 Uiso 1 1 calc R . .
H31B H 0.7183 0.1138 1.1312 0.107 Uiso 1 1 calc R . .
H31C H 0.7289 0.2054 1.0846 0.107 Uiso 1 1 calc R . .
S1' S 0.26686(6) 0.5797(2) 0.61495(8) 0.0377(4) Uani 1 1 d . . .
O1' O 0.30754(13) 0.1590(4) 0.6889(2) 0.0347(10) Uani 1 1 d . . .
O2' O 0.40540(13) 0.2305(4) 0.7462(2) 0.0331(10) Uani 1 1 d . . .
O3' O 0.33572(13) 0.1785(4) 0.7985(2) 0.0340(10) Uani 1 1 d . . .
O4' O 0.32952(14) 0.5137(5) 0.7936(2) 0.0360(11) Uani 1 1 d . . .
O5' O 0.26029(13) 0.2386(5) 0.7388(2) 0.0378(11) Uani 1 1 d . . .
O6' O 0.30248(14) 0.4870(5) 0.6632(2) 0.0341(10) Uani 1 1 d . . .
O7' O 0.41602(14) 0.3255(5) 0.6639(2) 0.0381(11) Uani 1 1 d . . .
O8' O 0.37722(15) 0.4939(5) 0.8968(2) 0.0426(12) Uani 1 1 d . . .
O9' O 0.22171(15) 0.5587(5) 0.6171(2) 0.0492(14) Uani 1 1 d . . .
O10' O 0.28826(19) 0.6954(5) 0.6326(3) 0.0545(14) Uani 1 1 d . . .
O11' O 0.27019(16) 0.7563(5) 0.4754(2) 0.0463(12) Uani 1 1 d . . .
C1' C 0.32460(19) 0.2758(6) 0.6793(3) 0.0296(14) Uani 1 1 d . . .
H1' H 0.3323 0.2759 0.6406 0.035 Uiso 1 1 calc R . .
C2' C 0.36654(18) 0.3109(6) 0.7378(3) 0.0280(13) Uani 1 1 d . . .
H2' H 0.3755 0.3953 0.7337 0.034 Uiso 1 1 calc R . .
C3' C 0.3543(2) 0.2982(6) 0.7971(3) 0.0320(15) Uani 1 1 d . . .
H3' H 0.3820 0.3118 0.8358 0.038 Uiso 1 1 calc R . .
C4' C 0.3161(2) 0.3881(6) 0.7947(3) 0.0316(14) Uani 1 1 d . . .
H4' H 0.3073 0.3749 0.8320 0.038 Uiso 1 1 calc R . .
C5' C 0.27412(19) 0.3631(7) 0.7339(3) 0.0335(15) Uani 1 1 d . . .
H5' H 0.2487 0.4193 0.7307 0.040 Uiso 1 1 calc R . .
C6' C 0.2853(2) 0.3686(7) 0.6730(3) 0.0324(15) Uani 1 1 d . . .
H6' H 0.2575 0.3477 0.6359 0.039 Uiso 1 1 calc R . .
C7' C 0.2961(2) 0.1581(7) 0.7436(3) 0.0379(16) Uani 1 1 d . . .
H7' H 0.2849 0.0759 0.7474 0.046 Uiso 1 1 calc R . .
C8' C 0.42829(19) 0.2503(6) 0.7057(3) 0.0322(15) Uani 1 1 d . . .
C9' C 0.4702(2) 0.1720(7) 0.7211(3) 0.0342(15) Uani 1 1 d . . .
C10' C 0.4937(2) 0.1743(8) 0.6799(4) 0.0426(18) Uani 1 1 d . . .
H10' H 0.4842 0.2271 0.6450 0.051 Uiso 1 1 calc R . .
C11' C 0.5320(2) 0.0973(9) 0.6900(4) 0.055(2) Uani 1 1 d . . .
H11' H 0.5468 0.0950 0.6607 0.065 Uiso 1 1 calc R . .
C12' C 0.5467(3) 0.0274(9) 0.7423(5) 0.066(3) Uani 1 1 d . . .
H12' H 0.5728 -0.0216 0.7499 0.079 Uiso 1 1 calc R . .
C13' C 0.5248(3) 0.0259(9) 0.7847(5) 0.069(3) Uani 1 1 d . . .
H13' H 0.5363 -0.0237 0.8207 0.082 Uiso 1 1 calc R . .
C14' C 0.4855(2) 0.0970(8) 0.7756(4) 0.054(2) Uani 1 1 d . . .
H14' H 0.4701 0.0948 0.8044 0.064 Uiso 1 1 calc R . .
C15' C 0.3608(2) 0.5583(7) 0.8499(3) 0.0380(16) Uani 1 1 d . . .
C16' C 0.3722(2) 0.6860(8) 0.8463(4) 0.0457(18) Uani 1 1 d . . .
C17' C 0.3498(2) 0.7570(7) 0.7913(4) 0.0469(19) Uani 1 1 d . . .
H17' H 0.3272 0.7234 0.7552 0.056 Uiso 1 1 calc R . .
C18' C 0.3624(3) 0.8772(9) 0.7924(5) 0.061(2) Uani 1 1 d . . .
H18' H 0.3469 0.9258 0.7570 0.074 Uiso 1 1 calc R . .
C19' C 0.3967(3) 0.9283(8) 0.8437(5) 0.062(2) Uani 1 1 d . . .
H19' H 0.4055 1.0092 0.8426 0.074 Uiso 1 1 calc R . .
C20' C 0.4184(3) 0.8552(10) 0.8980(5) 0.071(3) Uani 1 1 d . . .
H20' H 0.4412 0.8889 0.9340 0.085 Uiso 1 1 calc R . .
C21' C 0.4069(2) 0.7390(8) 0.8985(4) 0.0493(19) Uani 1 1 d . . .
H21' H 0.4224 0.6918 0.9345 0.059 Uiso 1 1 calc R . .
C22' C 0.2655(2) 0.5324(7) 0.5383(3) 0.0347(15) Uani 1 1 d . . .
H22C H 0.2619 0.4444 0.5357 0.042 Uiso 1 1 calc R . .
H22D H 0.2380 0.5673 0.5060 0.042 Uiso 1 1 calc R . .
C23' C 0.30695(19) 0.5649(6) 0.5211(3) 0.0296(13) Uani 1 1 d . . .
C24' C 0.3560(2) 0.5810(7) 0.5739(3) 0.0393(16) Uani 1 1 d . . .
H24C H 0.3591 0.6604 0.5941 0.047 Uiso 1 1 calc R . .
H24D H 0.3621 0.5183 0.6065 0.047 Uiso 1 1 calc R . .
C25' C 0.3893(2) 0.5691(8) 0.5374(3) 0.0438(17) Uani 1 1 d . . .
H25C H 0.4093 0.4984 0.5519 0.053 Uiso 1 1 calc R . .
H25D H 0.4085 0.6414 0.5430 0.053 Uiso 1 1 calc R . .
C26' C 0.3566(2) 0.5544(7) 0.4667(3) 0.0397(16) Uani 1 1 d . . .
H26' H 0.3712 0.5205 0.4383 0.048 Uiso 1 1 calc R . .
C27' C 0.3329(2) 0.6762(7) 0.4459(3) 0.0442(17) Uani 1 1 d . . .
H27C H 0.3167 0.6794 0.3998 0.053 Uiso 1 1 calc R . .
H27D H 0.3550 0.7429 0.4591 0.053 Uiso 1 1 calc R . .
C28' C 0.2990(2) 0.6802(7) 0.4807(3) 0.0372(15) Uani 1 1 d . . .
C29' C 0.31692(19) 0.4740(7) 0.4743(3) 0.0353(15) Uani 1 1 d . . .
C30' C 0.3332(2) 0.3472(7) 0.5023(3) 0.0403(16) Uani 1 1 d . . .
H30D H 0.3446 0.3030 0.4741 0.061 Uiso 1 1 calc R . .
H30E H 0.3076 0.3038 0.5067 0.061 Uiso 1 1 calc R . .
H30F H 0.3576 0.3555 0.5435 0.061 Uiso 1 1 calc R . .
C31' C 0.2745(2) 0.4561(7) 0.4112(3) 0.0382(15) Uani 1 1 d . . .
H31D H 0.2838 0.4106 0.3813 0.057 Uiso 1 1 calc R . .
H31E H 0.2628 0.5342 0.3932 0.057 Uiso 1 1 calc R . .
H31F H 0.2506 0.4123 0.4200 0.057 Uiso 1 1 calc R . .
N1 N 0.9362(5) 0.3929(10) 0.6076(7) 0.117(5) Uani 0.75 1 d PDU . .
C32 C 0.9211(5) 0.4486(12) 0.5585(7) 0.091(4) Uani 0.75 1 d PDU . .
H32 H 0.9372 0.4457 0.5306 0.109 Uiso 0.75 1 calc PR . .
C33 C 0.8812(5) 0.5166(11) 0.5414(5) 0.081(4) Uani 0.75 1 d PDU . .
H33 H 0.8706 0.5582 0.5026 0.097 Uiso 0.75 1 calc PR . .
C34 C 0.8577(4) 0.5233(13) 0.5798(5) 0.080(4) Uani 0.75 1 d PDU . .
H34 H 0.8307 0.5697 0.5687 0.096 Uiso 0.75 1 calc PR . .
C35 C 0.8721(6) 0.4672(12) 0.6302(7) 0.109(5) Uani 0.75 1 d PDU . .
H35 H 0.8547 0.4734 0.6563 0.130 Uiso 0.75 1 calc PR . .
C36 C 0.9104(6) 0.3972(10) 0.6521(5) 0.088(4) Uani 0.75 1 d PDU . .
H36 H 0.9198 0.3558 0.6910 0.105 Uiso 0.75 1 calc PR . .
N2 N 0.5598(3) 0.7392(9) 0.8854(5) 0.075(3) Uani 0.75 1 d PDU . .
C37 C 0.5858(4) 0.7263(9) 0.8501(5) 0.071(3) Uani 0.75 1 d PDU . .
H37 H 0.5787 0.7696 0.8120 0.085 Uiso 0.75 1 calc PR . .
C38 C 0.6235(5) 0.6480(10) 0.8703(6) 0.090(4) Uani 0.75 1 d PDU . .
H38 H 0.6416 0.6380 0.8454 0.108 Uiso 0.75 1 calc PR . .
C39 C 0.6339(4) 0.5874(11) 0.9245(6) 0.080(4) Uani 0.75 1 d PDU . .
H39 H 0.6593 0.5353 0.9400 0.096 Uiso 0.75 1 calc PR . .
C40 C 0.6030(5) 0.6087(11) 0.9572(5) 0.082(4) Uani 0.75 1 d PDU . .
H40 H 0.6086 0.5671 0.9955 0.099 Uiso 0.75 1 calc PR . .
C41 C 0.5684(5) 0.6802(12) 0.9382(7) 0.077(3) Uani 0.75 1 d PDU . .
H41 H 0.5495 0.6898 0.9619 0.093 Uiso 0.75 1 calc PR . .
O12 O 0.4853(5) 0.2566(13) 0.9356(7) 0.096(4) Uiso 0.50 1 d PD A 1
C42 C 0.4862(7) 0.3698(18) 0.9652(5) 0.091(6) Uiso 0.50 1 d PD . 1
C43 C 0.4869(6) 0.1431(15) 0.9645(5) 0.065(5) Uiso 0.50 1 d PD . 1
N3 N 0.5000 0.377(4) 1.0000 0.095(15) Uiso 0.25 2 d SPDU . 2
C44 C 0.4672(8) 0.316(2) 0.9477(12) 0.055(8) Uiso 0.25 1 d PDU B 2
C45 C 0.4673(7) 0.189(2) 0.9479(10) 0.054(8) Uiso 0.25 1 d PDU B 2
C46 C 0.5000 0.133(3) 1.0000 0.025(7) Uiso 0.25 2 d SPDU . 2
C47 C 0.4755(3) 0.2213(17) 0.4929(10) 0.029(5) Uiso 0.25 1 d PDU . .
O16 O 0.4531(3) 0.3289(18) 0.4818(11) 0.065(6) Uiso 0.25 1 d PDU . .
C49 C 0.4759(4) 0.4370(19) 0.4771(12) 0.069(9) Uiso 0.25 1 d PDU . .
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'
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'
N N 0.0061 0.0033 '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
O9 S1 O10 119.2(4) . .
O9 S1 O4 108.5(3) . .
O10 S1 O4 105.3(3) . .
O9 S1 C22 108.1(4) . .
O10 S1 C22 109.4(4) . .
O4 S1 C22 105.6(3) . .
C7 O1 C1 111.5(5) . .
C8 O2 C2 115.3(5) . .
C7 O3 C3 110.7(5) . .
C4 O4 S1 121.8(4) . .
C5 O5 C7 111.6(5) . .
C15 O6 C6 114.3(5) . .
O1 C1 C2 110.5(5) . .
O1 C1 C6 106.2(5) . .
C2 C1 C6 110.6(5) . .
O1 C1 H1 109.8 . .
C2 C1 H1 109.8 . .
C6 C1 H1 109.8 . .
O2 C2 C3 112.7(5) . .
O2 C2 C1 107.0(5) . .
C3 C2 C1 108.3(5) . .
O2 C2 H2 109.6 . .
C3 C2 H2 109.6 . .
C1 C2 H2 109.6 . .
O3 C3 C4 107.0(5) . .
O3 C3 C2 109.3(5) . .
C4 C3 C2 110.6(6) . .
O3 C3 H3 110.0 . .
C4 C3 H3 110.0 . .
C2 C3 H3 110.0 . .
O4 C4 C3 106.0(5) . .
O4 C4 C5 111.6(6) . .
C3 C4 C5 108.8(5) . .
O4 C4 H4 110.1 . .
C3 C4 H4 110.1 . .
C5 C4 H4 110.1 . .
O5 C5 C4 104.6(6) . .
O5 C5 C6 106.3(5) . .
C4 C5 C6 114.9(5) . .
O5 C5 H5 110.2 . .
C4 C5 H5 110.2 . .
C6 C5 H5 110.3 . .
O6 C6 C5 110.0(5) . .
O6 C6 C1 112.8(5) . .
C5 C6 C1 106.9(5) . .
O6 C6 H6 109.0 . .
C5 C6 H6 109.0 . .
C1 C6 H6 109.0 . .
O3 C7 O1 111.3(5) . .
O3 C7 O5 111.3(6) . .
O1 C7 O5 109.7(6) . .
O3 C7 H7 108.2 . .
O1 C7 H7 108.2 . .
O5 C7 H7 108.2 . .
O7 C8 O2 123.4(6) . .
O7 C8 C9 122.9(6) . .
O2 C8 C9 113.7(6) . .
C10 C9 C14 120.2(6) . .
C10 C9 C8 118.4(7) . .
C14 C9 C8 121.3(6) . .
C9 C10 C11 120.7(7) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.1(7) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.5 . .
C11 C12 C13 120.4(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 118.9(7) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.5 . .
C13 C14 C9 120.6(7) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
O8 C15 O6 123.3(7) . .
O8 C15 C16 124.1(7) . .
O6 C15 C16 112.6(6) . .
C17 C16 C21 118.7(8) . .
C17 C16 C15 122.9(8) . .
C21 C16 C15 118.4(7) . .
C16 C17 C18 120.3(10) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.9 . .
C19 C18 C17 121.4(11) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 118.4(10) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C21 C20 C19 120.6(11) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C16 C21 C20 120.6(11) . .
C16 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 S1 117.7(4) . .
C23 C22 H22A 107.9 . .
S1 C22 H22A 107.9 . .
C23 C22 H22B 107.9 . .
S1 C22 H22B 107.9 . .
H22A C22 H22B 107.2 . .
C24 C23 C22 120.1(6) . .
C24 C23 C28 105.5(5) . .
C22 C23 C28 110.7(6) . .
C24 C23 C29 103.0(6) . .
C22 C23 C29 115.0(5) . .
C28 C23 C29 100.4(6) . .
C23 C24 C25 103.8(6) . .
C23 C24 H24A 111.0 . .
C25 C24 H24A 111.0 . .
C23 C24 H24B 111.0 . .
C25 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
C26 C25 C24 102.0(6) . .
C26 C25 H25A 111.4 . .
C24 C25 H25A 111.4 . .
C26 C25 H25B 111.4 . .
C24 C25 H25B 111.4 . .
H25A C25 H25B 109.2 . .
C25 C26 C27 107.6(7) . .
C25 C26 C29 102.8(7) . .
C27 C26 C29 103.2(7) . .
C25 C26 H26 114.0 . .
C27 C26 H26 114.0 . .
C29 C26 H26 114.0 . .
C28 C27 C26 102.8(6) . .
C28 C27 H27A 111.2 . .
C26 C27 H27A 111.2 . .
C28 C27 H27B 111.2 . .
C26 C27 H27B 111.2 . .
H27A C27 H27B 109.1 . .
O11 C28 C27 127.9(7) . .
O11 C28 C23 126.7(6) . .
C27 C28 C23 105.3(6) . .
C30 C29 C31 109.5(8) . .
C30 C29 C23 114.5(8) . .
C31 C29 C23 112.7(7) . .
C30 C29 C26 114.8(8) . .
C31 C29 C26 112.5(7) . .
C23 C29 C26 92.1(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O10' S1' O9' 119.6(3) . .
O10' S1' O6' 104.2(3) . .
O9' S1' O6' 108.3(3) . .
O10' S1' C22' 111.9(3) . .
O9' S1' C22' 107.8(3) . .
O6' S1' C22' 103.6(3) . .
C7' O1' C1' 111.4(5) . .
C8' O2' C2' 115.3(5) . .
C7' O3' C3' 110.8(5) . .
C15' O4' C4' 115.9(5) . .
C7' O5' C5' 110.9(5) . .
C6' O6' S1' 118.3(3) . .
O1' C1' C2' 110.0(5) . .
O1' C1' C6' 106.4(5) . .
C2' C1' C6' 107.8(5) . .
O1' C1' H1' 110.9 . .
C2' C1' H1' 110.9 . .
C6' C1' H1' 110.9 . .
O2' C2' C3' 106.9(5) . .
O2' C2' C1' 111.3(5) . .
C3' C2' C1' 109.1(5) . .
O2' C2' H2' 109.8 . .
C3' C2' H2' 109.8 . .
C1' C2' H2' 109.8 . .
O3' C3' C2' 109.5(5) . .
O3' C3' C4' 106.3(5) . .
C2' C3' C4' 110.3(5) . .
O3' C3' H3' 110.2 . .
C2' C3' H3' 110.2 . .
C4' C3' H3' 110.2 . .
O4' C4' C3' 113.2(5) . .
O4' C4' C5' 108.3(5) . .
C3' C4' C5' 108.1(5) . .
O4' C4' H4' 109.1 . .
C3' C4' H4' 109.1 . .
C5' C4' H4' 109.1 . .
O5' C5' C4' 106.3(5) . .
O5' C5' C6' 106.0(5) . .
C4' C5' C6' 113.3(5) . .
O5' C5' H5' 110.4 . .
C4' C5' H5' 110.4 . .
C6' C5' H5' 110.4 . .
O6' C6' C5' 112.8(5) . .
O6' C6' C1' 106.5(5) . .
C5' C6' C1' 108.6(5) . .
O6' C6' H6' 109.6 . .
C5' C6' H6' 109.6 . .
C1' C6' H6' 109.6 . .
O5' C7' O1' 112.2(5) . .
O5' C7' O3' 112.5(6) . .
O1' C7' O3' 110.6(4) . .
O5' C7' H7' 107.1 . .
O1' C7' H7' 107.1 . .
O3' C7' H7' 107.1 . .
O7' C8' O2' 122.6(6) . .
O7' C8' C9' 125.4(6) . .
O2' C8' C9' 112.0(6) . .
C10' C9' C14' 120.4(6) . .
C10' C9' C8' 117.7(6) . .
C14' C9' C8' 121.9(6) . .
C9' C10' C11' 120.2(8) . .
C9' C10' H10' 119.9 . .
C11' C10' H10' 119.9 . .
C12' C11' C10' 119.1(8) . .
C12' C11' H11' 120.5 . .
C10' C11' H11' 120.5 . .
C11' C12' C13' 121.7(7) . .
C11' C12' H12' 119.1 . .
C13' C12' H12' 119.1 . .
C12' C13' C14' 121.7(9) . .
C12' C13' H13' 119.2 . .
C14' C13' H13' 119.2 . .
C13' C14' C9' 116.8(7) . .
C13' C14' H14' 121.6 . .
C9' C14' H14' 121.6 . .
O8' C15' O4' 121.4(7) . .
O8' C15' C16' 125.2(7) . .
O4' C15' C16' 113.4(6) . .
C21' C16' C17' 119.1(8) . .
C21' C16' C15' 118.9(7) . .
C17' C16' C15' 122.0(7) . .
C18' C17' C16' 118.0(8) . .
C18' C17' H17' 121.0 . .
C16' C17' H17' 121.0 . .
C19' C18' C17' 122.5(9) . .
C19' C18' H18' 118.8 . .
C17' C18' H18' 118.8 . .
C18' C19' C20' 118.2(9) . .
C18' C19' H19' 120.9 . .
C20' C19' H19' 120.9 . .
C21' C20' C19' 120.7(9) . .
C21' C20' H20' 119.6 . .
C19' C20' H20' 119.6 . .
C20' C21' C16' 121.4(9) . .
C20' C21' H21' 119.3 . .
C16' C21' H21' 119.3 . .
C23' C22' S1' 117.0(5) . .
C23' C22' H22C 108.0 . .
S1' C22' H22C 108.0 . .
C23' C22' H22D 108.0 . .
S1' C22' H22D 108.0 . .
H22C C22' H22D 107.3 . .
C22' C23' C28' 112.4(5) . .
C22' C23' C24' 121.1(5) . .
C28' C23' C24' 104.9(5) . .
C22' C23' C29' 114.6(5) . .
C28' C23' C29' 99.2(5) . .
C24' C23' C29' 101.9(5) . .
C25' C24' C23' 104.0(5) . .
C25' C24' H24C 110.9 . .
C23' C24' H24C 110.9 . .
C25' C24' H24D 110.9 . .
C23' C24' H24D 110.9 . .
H24C C24' H24D 109.0 . .
C24' C25' C26' 103.9(5) . .
C24' C25' H25C 111.0 . .
C26' C25' H25C 111.0 . .
C24' C25' H25D 111.0 . .
C26' C25' H25D 111.0 . .
H25C C25' H25D 109.0 . .
C27' C26' C25' 106.6(6) . .
C27' C26' C29' 102.7(5) . .
C25' C26' C29' 101.0(5) . .
C27' C26' H26' 114.9 . .
C25' C26' H26' 114.9 . .
C29' C26' H26' 114.9 . .
C26' C27' C28' 102.4(5) . .
C26' C27' H27C 111.3 . .
C28' C27' H27C 111.3 . .
C26' C27' H27D 111.3 . .
C28' C27' H27D 111.3 . .
H27C C27' H27D 109.2 . .
O11' C28' C27' 126.8(6) . .
O11' C28' C23' 126.3(6) . .
C27' C28' C23' 106.9(6) . .
C30' C29' C31' 107.4(6) . .
C30' C29' C23' 114.9(5) . .
C31' C29' C23' 112.7(5) . .
C30' C29' C26' 113.7(5) . .
C31' C29' C26' 114.0(6) . .
C23' C29' C26' 93.9(5) . .
C29' C30' H30D 109.5 . .
C29' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C29' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C29' C31' H31D 109.5 . .
C29' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C29' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C32 N1 C36 118.6(14) . .
N1 C32 C33 122.8(14) . .
N1 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C34 C33 C32 120.3(12) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 118.5(15) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C34 C35 C36 126.9(14) . .
C34 C35 H35 116.6 . .
C36 C35 H35 116.6 . .
C35 C36 N1 112.9(11) . .
C35 C36 H36 123.5 . .
N1 C36 H36 123.5 . .
C41 N2 C37 121.9(12) . .
N2 C37 C38 119.4(11) . .
N2 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 120.6(13) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 114.1(11) . .
C38 C39 H39 122.9 . .
C40 C39 H39 122.9 . .
C41 C40 C39 124.9(12) . .
C41 C40 H40 117.5 . .
C39 C40 H40 117.5 . .
C40 C41 N2 119.0(13) . .
C40 C41 H41 120.5 . .
N2 C41 H41 120.5 . .
C43 O12 C42 125.4(15) . .
O12 C42 C42 113.7(10) . 2_657
O12 C43 C43 114.0(9) . 2_657
C44 N3 C44 123(4) . 2_657
C45 C44 N3 118(3) . .
C46 C45 C44 117(3) . .
C45 C46 C45 127(3) 2_657 .
O16 C47 C47 118.2(6) . 2_656
C47 O16 C49 121.1(10) . .
O16 C49 C49 110.9(14) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O9 1.420(6) .
S1 O10 1.436(7) .
S1 O4 1.572(5) .
S1 C22 1.777(7) .
O1 C7 1.410(8) .
O1 C1 1.438(8) .
O2 C8 1.337(7) .
O2 C2 1.437(7) .
O3 C7 1.381(8) .
O3 C3 1.466(9) .
O4 C4 1.459(9) .
O5 C5 1.445(9) .
O5 C7 1.446(8) .
O6 C15 1.351(8) .
O6 C6 1.409(8) .
O7 C8 1.216(8) .
O8 C15 1.187(8) .
O11 C28 1.197(9) .
C1 C2 1.510(9) .
C1 C6 1.542(9) .
C1 H1 0.9800 .
C2 C3 1.509(8) .
C2 H2 0.9800 .
C3 C4 1.505(9) .
C3 H3 0.9800 .
C4 C5 1.525(9) .
C4 H4 0.9800 .
C5 C6 1.530(9) .
C5 H5 0.9800 .
C6 H6 0.9800 .
C7 H7 0.9800 .
C8 C9 1.489(9) .
C9 C10 1.368(10) .
C9 C14 1.384(10) .
C10 C11 1.394(10) .
C10 H10 0.9300 .
C11 C12 1.390(11) .
C11 H11 0.9300 .
C12 C13 1.403(11) .
C12 H12 0.9300 .
C13 C14 1.384(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.487(11) .
C16 C17 1.359(11) .
C16 C21 1.367(11) .
C17 C18 1.394(14) .
C17 H17 0.9300 .
C18 C19 1.327(16) .
C18 H18 0.9300 .
C19 C20 1.393(18) .
C19 H19 0.9300 .
C20 C21 1.366(15) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.542(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.535(10) .
C23 C28 1.543(11) .
C23 C29 1.555(9) .
C24 C25 1.562(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.519(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.531(13) .
C26 C29 1.564(10) .
C26 H26 0.9800 .
C27 C28 1.499(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C29 C30 1.464(14) .
C29 C31 1.521(13) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
S1' O10' 1.419(6) .
S1' O9' 1.432(5) .
S1' O6' 1.594(5) .
S1' C22' 1.780(6) .
O1' C7' 1.394(8) .
O1' C1' 1.431(8) .
O2' C8' 1.357(7) .
O2' C2' 1.445(7) .
O3' C7' 1.399(8) .
O3' C3' 1.438(8) .
O4' C15' 1.368(8) .
O4' C4' 1.442(8) .
O5' C7' 1.389(8) .
O5' C5' 1.447(9) .
O6' C6' 1.449(8) .
O7' C8' 1.200(8) .
O8' C15' 1.213(8) .
O11' C28' 1.194(8) .
C1' C2' 1.517(8) .
C1' C6' 1.550(8) .
C1' H1' 0.9800 .
C2' C3' 1.515(9) .
C2' H2' 0.9800 .
C3' C4' 1.525(9) .
C3' H3' 0.9800 .
C4' C5' 1.523(9) .
C4' H4' 0.9800 .
C5' C6' 1.525(9) .
C5' H5' 0.9800 .
C6' H6' 0.9800 .
C7' H7' 0.9800 .
C8' C9' 1.484(9) .
C9' C10' 1.369(9) .
C9' C14' 1.403(10) .
C10' C11' 1.403(10) .
C10' H10' 0.9300 .
C11' C12' 1.333(13) .
C11' H11' 0.9300 .
C12' C13' 1.352(13) .
C12' H12' 0.9300 .
C13' C14' 1.396(10) .
C13' H13' 0.9300 .
C14' H14' 0.9300 .
C15' C16' 1.453(11) .
C16' C21' 1.392(11) .
C16' C17' 1.407(11) .
C17' C18' 1.373(12) .
C17' H17' 0.9300 .
C18' C19' 1.366(13) .
C18' H18' 0.9300 .
C19' C20' 1.406(14) .
C19' H19' 0.9300 .
C20' C21' 1.325(13) .
C20' H20' 0.9300 .
C21' H21' 0.9300 .
C22' C23' 1.509(8) .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
C23' C28' 1.523(9) .
C23' C24' 1.555(8) .
C23' C29' 1.558(9) .
C24' C25' 1.534(9) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.544(10) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26' C27' 1.513(10) .
C26' C29' 1.569(9) .
C26' H26' 0.9800 .
C27' C28' 1.518(9) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C29' C30' 1.532(10) .
C29' C31' 1.550(9) .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
N1 C32 1.195(19) .
N1 C36 1.49(2) .
C32 C33 1.37(2) .
C32 H32 0.9300 .
C33 C34 1.313(18) .
C33 H33 0.9300 .
C34 C35 1.219(19) .
C34 H34 0.9300 .
C35 C36 1.34(2) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N2 C41 1.287(18) .
N2 C37 1.326(16) .
C37 C38 1.384(17) .
C37 H37 0.9300 .
C38 C39 1.317(18) .
C38 H38 0.9300 .
C39 C40 1.419(19) .
C39 H39 0.9300 .
C40 C41 1.267(19) .
C40 H40 0.9300 .
C41 H41 0.9300 .
O12 C43 1.395(13) .
O12 C42 1.404(13) .
C42 C42 1.48(2) 2_657
C43 C43 1.500(18) 2_657
N3 C44 1.408(14) .
N3 C44 1.408(14) 2_657
C44 C45 1.383(14) .
C45 C46 1.380(14) .
C46 C45 1.380(14) 2_657
C47 O16 1.345(15) .
C47 C47 1.426(18) 2_656
O16 C49 1.402(17) .
C49 C49 1.47(2) 2_656
