#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:33:43 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126919.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_7126919
loop_
_publ_author_name
'Craig, Donald'
'Spreadbury, Samuel R. J.'
'White, Andrew J. P.'
_publ_section_title
;
 Synthesis and hetero-Diels-Alder reactions of enantiomerically pure
 dihydro-1H-azepines.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9803
_journal_page_last               9806
_journal_paper_doi               10.1039/d0cc04413j
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H36 Cl N7 O6 S, C4 H8 O2'
_chemical_formula_sum            'C44 H44 Cl N7 O8 S'
_chemical_formula_weight         866.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.163(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9352(4)
_cell_length_b                   23.7680(5)
_cell_length_c                   13.9594(4)
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.6820
_cell_measurement_theta_min      3.7750
_cell_volume                     4250.8(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13698
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.642
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.456
_diffrn_reflns_theta_min         3.444
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       needles
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_extinction_coef       0.00048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.325
_reflns_Friedel_fraction_full    0.355
_reflns_Friedel_fraction_max     0.323
_reflns_number_gt                8610
_reflns_number_total             10999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04413j10.cif
_cod_data_source_block           37
_cod_depositor_comments
'Adding full bibliography for 7126916--7126919.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126919
_shelx_shelxl_version_number     2018/3
_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+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_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
N1A N 0.6192(3) 0.20617(17) 0.9493(3) 0.0309(9) Uani 1 1 d . . . . .
C2A C 0.5697(4) 0.2468(2) 0.9840(4) 0.0327(11) Uani 1 1 d . . . . .
O2A O 0.5216(3) 0.23943(16) 1.0388(3) 0.0438(9) Uani 1 1 d . . . . .
N3A N 0.5895(3) 0.29774(17) 0.9450(3) 0.0313(9) Uani 1 1 d . . . . .
C4A C 0.6342(4) 0.2883(2) 0.8721(4) 0.0307(10) Uani 1 1 d . . . . .
O4A O 0.6510(3) 0.32241(15) 0.8164(3) 0.0386(8) Uani 1 1 d . . . . .
N5A N 0.6588(3) 0.23221(17) 0.8805(3) 0.0292(9) Uani 1 1 d . . . . .
C6A C 0.6650(3) 0.1978(2) 0.7973(4) 0.0277(10) Uani 1 1 d . . . . .
H6A H 0.689121 0.222280 0.752906 0.033 Uiso 1 1 calc R U . . .
C7A C 0.5564(4) 0.1748(2) 0.7288(4) 0.0290(10) Uani 1 1 d . . . . .
H7A H 0.564141 0.142160 0.687177 0.035 Uiso 1 1 calc R U . . .
N8A N 0.4866(3) 0.21729(18) 0.6578(3) 0.0298(9) Uani 1 1 d . . . . .
C9A C 0.5133(4) 0.2422(2) 0.5800(4) 0.0315(11) Uani 1 1 d . . . . .
O9A O 0.5988(3) 0.26002(16) 0.5912(3) 0.0391(8) Uani 1 1 d . . . . .
N10A N 0.4230(3) 0.24341(18) 0.4912(3) 0.0346(9) Uani 1 1 d . . . . .
C11A C 0.3425(4) 0.2135(2) 0.5053(4) 0.0327(11) Uani 1 1 d . . . . .
O11A O 0.2538(3) 0.20711(17) 0.4423(3) 0.0429(9) Uani 1 1 d . . . . .
N12A N 0.3857(3) 0.19425(18) 0.6042(3) 0.0314(9) Uani 1 1 d . . . . .
C13A C 0.3243(4) 0.1769(2) 0.6644(4) 0.0309(10) Uani 1 1 d . . . . .
H13A H 0.279053 0.144508 0.627574 0.037 Uiso 1 1 calc R U . . .
C14A C 0.3994(4) 0.1568(2) 0.7692(4) 0.0304(10) Uani 1 1 d . . . . .
H14A H 0.371376 0.144114 0.817345 0.036 Uiso 1 1 calc R U . . .
C15A C 0.5024(4) 0.1555(2) 0.7989(4) 0.0285(10) Uani 1 1 d . . . . .
C16A C 0.5705(4) 0.14985(19) 0.9140(4) 0.0280(10) Uani 1 1 d . . . . .
H16A H 0.523484 0.141999 0.951178 0.034 Uiso 1 1 calc R U . . .
N17A N 0.6493(3) 0.10585(16) 0.9426(3) 0.0303(9) Uani 1 1 d . . . . .
C18A C 0.7108(4) 0.0956(2) 0.8789(4) 0.0343(11) Uani 1 1 d D . . . .
H18A H 0.777589 0.078721 0.928601 0.041 Uiso 0.83(2) 1 calc R U P A 1
H18C H 0.776885 0.077151 0.926515 0.041 Uiso 0.17(2) 1 calc R U P A 2
C19A C 0.7446(4) 0.1502(2) 0.8412(4) 0.0317(11) Uani 1 1 d . . . . .
H19A H 0.804842 0.165759 0.900443 0.038 Uiso 1 1 calc R U . . .
H19B H 0.770137 0.139772 0.786675 0.038 Uiso 1 1 calc R U . . .
C20A C 0.5584(4) 0.3526(2) 0.9638(4) 0.0319(11) Uani 1 1 d . . . . .
C21A C 0.6261(4) 0.3966(2) 0.9760(4) 0.0371(12) Uani 1 1 d . . . . .
H21A H 0.694250 0.390207 0.978372 0.045 Uiso 1 1 calc R U . . .
C22A C 0.5923(5) 0.4509(2) 0.9850(5) 0.0534(16) Uani 1 1 d . . . . .
H22A H 0.637703 0.481904 0.992733 0.064 Uiso 1 1 calc R U . . .
C23A C 0.4948(6) 0.4598(3) 0.9827(6) 0.0618(19) Uani 1 1 d . . . . .
H23A H 0.471909 0.497007 0.986896 0.074 Uiso 1 1 calc R U . . .
C24A C 0.4297(5) 0.4151(3) 0.9744(6) 0.0600(18) Uani 1 1 d . . . . .
H24A H 0.362912 0.421478 0.975659 0.072 Uiso 1 1 calc R U . . .
C25A C 0.4606(4) 0.3608(2) 0.9641(4) 0.0432(13) Uani 1 1 d . . . . .
H25A H 0.415301 0.329794 0.957477 0.052 Uiso 1 1 calc R U . . .
C26A C 0.4133(4) 0.2700(2) 0.3956(4) 0.0385(12) Uani 1 1 d . . . . .
C27A C 0.4832(4) 0.2566(3) 0.3507(4) 0.0442(13) Uani 1 1 d . . . . .
H27A H 0.537817 0.230270 0.382829 0.053 Uiso 1 1 calc R U . . .
C28A C 0.4713(5) 0.2828(3) 0.2570(5) 0.0593(18) Uani 1 1 d . . . . .
H28A H 0.517989 0.274233 0.224478 0.071 Uiso 1 1 calc R U . . .
C29A C 0.3915(6) 0.3211(4) 0.2116(5) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.384330 0.339113 0.148477 0.093 Uiso 1 1 calc R U . . .
C30A C 0.3221(6) 0.3334(4) 0.2570(6) 0.079(2) Uani 1 1 d . . . . .
H30A H 0.266683 0.359149 0.224405 0.095 Uiso 1 1 calc R U . . .
C31A C 0.3332(6) 0.3084(3) 0.3490(5) 0.0602(18) Uani 1 1 d . . . . .
H31A H 0.286182 0.317280 0.381006 0.072 Uiso 1 1 calc R U . . .
C32A C 0.2548(4) 0.2235(2) 0.6737(4) 0.0310(10) Uani 1 1 d . . . . .
C33A C 0.1524(4) 0.2262(3) 0.6033(4) 0.0441(14) Uani 1 1 d . . . . .
H33A H 0.126346 0.197895 0.551320 0.053 Uiso 1 1 calc R U . . .
C34A C 0.0864(4) 0.2693(3) 0.6068(5) 0.0520(16) Uani 1 1 d . . . . .
H34A H 0.016117 0.270877 0.557532 0.062 Uiso 1 1 calc R U . . .
C35A C 0.1249(4) 0.3098(2) 0.6829(5) 0.0410(13) Uani 1 1 d . . . . .
Cl1A Cl 0.04221(11) 0.36227(6) 0.69277(14) 0.0565(4) Uani 1 1 d . . . . .
C36A C 0.2273(4) 0.3094(3) 0.7518(5) 0.0513(16) Uani 1 1 d . . . . .
H36A H 0.253482 0.338406 0.802301 0.062 Uiso 1 1 calc R U . . .
C37A C 0.2921(4) 0.2663(2) 0.7470(5) 0.0478(15) Uani 1 1 d . . . . .
H37A H 0.363053 0.265912 0.794534 0.057 Uiso 1 1 calc R U . . .
S38A S 0.70146(9) 0.08733(5) 1.06690(9) 0.0331(3) Uani 1 1 d . . . . .
O39A O 0.6193(3) 0.09148(16) 1.1033(3) 0.0378(8) Uani 1 1 d . . . . .
O40A O 0.7521(3) 0.03475(15) 1.0705(3) 0.0423(9) Uani 1 1 d . . . . .
C41A C 0.7971(4) 0.1375(2) 1.1342(4) 0.0332(11) Uani 1 1 d . . . . .
C42A C 0.7696(4) 0.1840(2) 1.1785(4) 0.0413(13) Uani 1 1 d . . . . .
H42A H 0.700440 0.188140 1.174711 0.050 Uiso 1 1 calc R U . . .
C43A C 0.8448(4) 0.2240(2) 1.2281(4) 0.0465(14) Uani 1 1 d . . . . .
H43A H 0.826601 0.255357 1.259616 0.056 Uiso 1 1 calc R U . . .
C44A C 0.9466(5) 0.2196(3) 1.2333(5) 0.0522(15) Uani 1 1 d . . . . .
C45A C 0.9714(5) 0.1721(3) 1.1885(5) 0.0526(16) Uani 1 1 d . . . . .
H45A H 1.040472 0.167968 1.191800 0.063 Uiso 1 1 calc R U . . .
C46A C 0.8984(4) 0.1311(3) 1.1398(4) 0.0415(13) Uani 1 1 d . . . . .
H46A H 0.917051 0.098941 1.110415 0.050 Uiso 1 1 calc R U . . .
C47A C 1.0269(5) 0.2640(3) 1.2856(6) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.991855 0.299336 1.288338 0.112 Uiso 1 1 calc R U . . .
H47B H 1.070731 0.269720 1.246101 0.112 Uiso 1 1 calc R U . . .
H47C H 1.070617 0.251903 1.356611 0.112 Uiso 1 1 calc R U . . .
C48A C 0.6651(8) 0.0504(4) 0.7912(7) 0.042(2) Uani 0.83(2) 1 d D U P A 1
H48A H 0.624854 0.069774 0.723703 0.050 Uiso 0.83(2) 1 calc R U P A 1
C49A C 0.5934(7) 0.0088(5) 0.8143(10) 0.056(3) Uani 0.83(2) 1 d D U P A 1
H49A H 0.534720 0.029252 0.819961 0.083 Uiso 0.83(2) 1 calc R U P A 1
H49B H 0.566767 -0.018706 0.757645 0.083 Uiso 0.83(2) 1 calc R U P A 1
H49C H 0.632516 -0.010666 0.879970 0.083 Uiso 0.83(2) 1 calc R U P A 1
C50A C 0.7574(8) 0.0187(3) 0.7822(8) 0.057(3) Uani 0.83(2) 1 d D U P A 1
H50A H 0.803143 0.045591 0.767371 0.085 Uiso 0.83(2) 1 calc R U P A 1
H50B H 0.796776 -0.000764 0.847812 0.085 Uiso 0.83(2) 1 calc R U P A 1
H50C H 0.731026 -0.008805 0.725487 0.085 Uiso 0.83(2) 1 calc R U P A 1
C48' C 0.650(4) 0.0495(18) 0.796(3) 0.050(10) Uiso 0.17(2) 1 d D U P A 2
H48C H 0.583448 0.067982 0.749962 0.060 Uiso 0.17(2) 1 calc R U P A 2
C49' C 0.617(4) -0.002(2) 0.842(4) 0.045(10) Uiso 0.17(2) 1 d D U P A 2
H49G H 0.584236 0.010357 0.888794 0.067 Uiso 0.17(2) 1 calc R U P A 2
H49H H 0.566537 -0.024365 0.784975 0.067 Uiso 0.17(2) 1 calc R U P A 2
H49I H 0.678142 -0.025142 0.880265 0.067 Uiso 0.17(2) 1 calc R U P A 2
C50' C 0.701(4) 0.030(2) 0.722(4) 0.070(10) Uiso 0.17(2) 1 d D U P A 2
H50G H 0.722451 0.062351 0.692880 0.106 Uiso 0.17(2) 1 calc R U P A 2
H50H H 0.762244 0.006486 0.761054 0.106 Uiso 0.17(2) 1 calc R U P A 2
H50I H 0.650638 0.007263 0.665764 0.106 Uiso 0.17(2) 1 calc R U P A 2
N1B N 0.6993(3) 0.51993(18) 0.5916(3) 0.0336(9) Uani 1 1 d . . . . .
C2B C 0.7703(4) 0.5406(2) 0.5525(4) 0.0351(11) Uani 1 1 d . . . . .
O2B O 0.7470(3) 0.56632(16) 0.4715(3) 0.0427(9) Uani 1 1 d . . . . .
N3B N 0.8684(3) 0.52682(19) 0.6263(3) 0.0364(10) Uani 1 1 d . . . . .
C4B C 0.8602(4) 0.4883(2) 0.6989(4) 0.0360(12) Uani 1 1 d . . . . .
O4B O 0.9298(3) 0.46432(19) 0.7671(3) 0.0500(10) Uani 1 1 d . . . . .
N5B N 0.7558(3) 0.48582(18) 0.6798(3) 0.0339(9) Uani 1 1 d . . . . .
C6B C 0.7015(4) 0.4352(2) 0.6926(4) 0.0334(11) Uani 1 1 d . . . . .
H6B H 0.751836 0.412505 0.751246 0.040 Uiso 1 1 calc R U . . .
C7B C 0.6659(4) 0.3993(2) 0.5936(4) 0.0310(10) Uani 1 1 d . . . . .
H7B H 0.609454 0.373257 0.593550 0.037 Uiso 1 1 calc R U . . .
N8B N 0.7502(3) 0.36552(18) 0.5827(3) 0.0327(9) Uani 1 1 d . . . . .
C9B C 0.7973(4) 0.3222(2) 0.6536(4) 0.0348(11) Uani 1 1 d . . . . .
O9B O 0.8258(3) 0.32530(17) 0.7477(3) 0.0405(9) Uani 1 1 d . . . . .
N10B N 0.8082(3) 0.27652(18) 0.5962(3) 0.0350(10) Uani 1 1 d . . . . .
C11B C 0.7577(4) 0.2875(2) 0.4887(4) 0.0354(11) Uani 1 1 d . . . . .
O11B O 0.7553(3) 0.25795(17) 0.4179(3) 0.0467(9) Uani 1 1 d . . . . .
N12B N 0.7132(3) 0.33931(18) 0.4821(3) 0.0358(10) Uani 1 1 d . . . . .
C13B C 0.6867(4) 0.3751(2) 0.3907(4) 0.0344(11) Uani 1 1 d . . . . .
H13B H 0.634772 0.354331 0.330120 0.041 Uiso 1 1 calc R U . . .
C14B C 0.6334(4) 0.4267(2) 0.4091(4) 0.0331(11) Uani 1 1 d . . . . .
H14B H 0.606228 0.453259 0.354098 0.040 Uiso 1 1 calc R U . . .
C15B C 0.6219(4) 0.4375(2) 0.4984(4) 0.0346(11) Uani 1 1 d . . . . .
C16B C 0.5986(4) 0.4975(2) 0.5185(4) 0.0355(11) Uani 1 1 d . . . . .
H16B H 0.578820 0.518728 0.451542 0.043 Uiso 1 1 calc R U . . .
N17B N 0.5163(3) 0.50644(18) 0.5568(3) 0.0350(10) Uani 1 1 d . . . . .
C18B C 0.5031(4) 0.4663(2) 0.6340(4) 0.0344(11) Uani 1 1 d . . . . .
H18B H 0.464775 0.487949 0.669287 0.041 Uiso 1 1 calc R U . . .
C19B C 0.6088(4) 0.4510(2) 0.7207(4) 0.0333(11) Uani 1 1 d . . . . .
H19C H 0.630876 0.483384 0.769171 0.040 Uiso 1 1 calc R U . . .
H19D H 0.596693 0.419091 0.760147 0.040 Uiso 1 1 calc R U . . .
C20B C 0.9645(4) 0.5466(2) 0.6218(4) 0.0363(12) Uani 1 1 d . . . . .
C21B C 1.0514(4) 0.5126(3) 0.6554(5) 0.0476(14) Uani 1 1 d . . . . .
H21B H 1.048172 0.475894 0.680945 0.057 Uiso 1 1 calc R U . . .
C22B C 1.1434(5) 0.5320(3) 0.6517(5) 0.0551(16) Uani 1 1 d . . . . .
H22B H 1.203824 0.508870 0.676293 0.066 Uiso 1 1 calc R U . . .
C23B C 1.1479(4) 0.5849(3) 0.6126(4) 0.0540(16) Uani 1 1 d . . . . .
H23B H 1.210653 0.597815 0.608510 0.065 Uiso 1 1 calc R U . . .
C24B C 1.0602(5) 0.6189(3) 0.5794(5) 0.0525(15) Uani 1 1 d . . . . .
H24B H 1.062927 0.655332 0.552604 0.063 Uiso 1 1 calc R U . . .
C25B C 0.9689(4) 0.6002(3) 0.5850(4) 0.0435(13) Uani 1 1 d . . . . .
H25B H 0.909278 0.623934 0.563817 0.052 Uiso 1 1 calc R U . . .
C26B C 0.8514(4) 0.2230(2) 0.6398(4) 0.0365(12) Uani 1 1 d . . . . .
C27B C 0.8043(4) 0.1743(2) 0.5900(4) 0.0406(13) Uani 1 1 d . . . . .
H27B H 0.742081 0.175945 0.528645 0.049 Uiso 1 1 calc R U . . .
C28B C 0.8491(5) 0.1226(3) 0.6309(5) 0.0481(14) Uani 1 1 d . . . . .
H28B H 0.817524 0.088726 0.596890 0.058 Uiso 1 1 calc R U . . .
C29B C 0.9380(5) 0.1204(3) 0.7193(5) 0.0506(15) Uani 1 1 d . . . . .
H29B H 0.968269 0.085007 0.746160 0.061 Uiso 1 1 calc R U . . .
C30B C 0.9845(5) 0.1693(3) 0.7703(5) 0.0555(17) Uani 1 1 d . . . . .
H30B H 1.046006 0.167285 0.832310 0.067 Uiso 1 1 calc R U . . .
C31B C 0.9413(4) 0.2217(3) 0.7309(5) 0.0453(14) Uani 1 1 d . . . . .
H31B H 0.972589 0.255517 0.765399 0.054 Uiso 1 1 calc R U . . .
C32B C 0.7782(4) 0.3906(2) 0.3629(4) 0.0343(11) Uani 1 1 d . . . . .
C33B C 0.7731(4) 0.3839(2) 0.2634(4) 0.0424(13) Uani 1 1 d . . . . .
H33B H 0.710955 0.369375 0.211316 0.051 Uiso 1 1 calc R U . . .
C34B C 0.8562(5) 0.3978(3) 0.2367(4) 0.0508(15) Uani 1 1 d . . . . .
H34B H 0.850385 0.393808 0.166923 0.061 Uiso 1 1 calc R U . . .
C35B C 0.9468(4) 0.4174(3) 0.3128(4) 0.0464(14) Uani 1 1 d . . . . .
Cl1B Cl 1.05220(12) 0.43414(9) 0.28113(14) 0.0690(5) Uani 1 1 d . . . . .
C36B C 0.9551(5) 0.4252(3) 0.4133(4) 0.0560(17) Uani 1 1 d . . . . .
H36B H 1.017649 0.439599 0.464997 0.067 Uiso 1 1 calc R U . . .
C37B C 0.8700(4) 0.4116(3) 0.4380(4) 0.0493(15) Uani 1 1 d . . . . .
H37B H 0.874957 0.416875 0.507262 0.059 Uiso 1 1 calc R U . . .
S38B S 0.47828(10) 0.57227(6) 0.55981(10) 0.0368(3) Uani 1 1 d . . . . .
O39B O 0.4973(3) 0.60093(17) 0.4782(3) 0.0483(10) Uani 1 1 d . . . . .
O40B O 0.3747(3) 0.56975(17) 0.5572(3) 0.0450(9) Uani 1 1 d . . . . .
C41B C 0.5568(4) 0.6038(2) 0.6787(4) 0.0373(12) Uani 1 1 d . . . . .
C42B C 0.6500(4) 0.6297(2) 0.6895(5) 0.0456(14) Uani 1 1 d . . . . .
H42B H 0.674902 0.627304 0.635310 0.055 Uiso 1 1 calc R U . . .
C43B C 0.7060(5) 0.6588(3) 0.7798(5) 0.0527(15) Uani 1 1 d . . . . .
H43B H 0.769316 0.676677 0.786571 0.063 Uiso 1 1 calc R U . . .
C44B C 0.6729(5) 0.6626(3) 0.8605(5) 0.0511(15) Uani 1 1 d . . . . .
C45B C 0.5806(5) 0.6348(3) 0.8496(5) 0.0488(14) Uani 1 1 d . . . . .
H45B H 0.557696 0.636049 0.905277 0.059 Uiso 1 1 calc R U . . .
C46B C 0.5224(4) 0.6059(2) 0.7605(4) 0.0405(12) Uani 1 1 d . . . . .
H46B H 0.459634 0.587603 0.754387 0.049 Uiso 1 1 calc R U . . .
C47B C 0.7323(6) 0.6966(4) 0.9580(6) 0.076(2) Uani 1 1 d . . . . .
H47D H 0.686100 0.725268 0.967239 0.114 Uiso 1 1 calc R U . . .
H47E H 0.792201 0.714947 0.951010 0.114 Uiso 1 1 calc R U . . .
H47F H 0.756938 0.671572 1.018657 0.114 Uiso 1 1 calc R U . . .
C48B C 0.4286(4) 0.4185(2) 0.5750(4) 0.0410(12) Uani 1 1 d . . . . .
H48B H 0.457523 0.399613 0.528003 0.049 Uiso 1 1 calc R U . . .
C49B C 0.3197(4) 0.4413(3) 0.5087(5) 0.0580(17) Uani 1 1 d . . . . .
H49D H 0.274920 0.410354 0.469448 0.087 Uiso 1 1 calc R U . . .
H49E H 0.325098 0.469587 0.459986 0.087 Uiso 1 1 calc R U . . .
H49F H 0.289366 0.458493 0.554170 0.087 Uiso 1 1 calc R U . . .
C50B C 0.4183(5) 0.3747(3) 0.6508(5) 0.0590(17) Uani 1 1 d . . . . .
H50D H 0.484051 0.354024 0.683122 0.089 Uiso 1 1 calc R U . . .
H50E H 0.361990 0.348367 0.612837 0.089 Uiso 1 1 calc R U . . .
H50F H 0.402066 0.393701 0.704939 0.089 Uiso 1 1 calc R U . . .
C51 C -0.0646(5) 0.3356(4) 0.9974(5) 0.067(2) Uani 1 1 d . . . . .
O51 O -0.1208(4) 0.3724(3) 1.0070(5) 0.098(2) Uani 1 1 d . . . . .
C52 C -0.0870(7) 0.2746(4) 0.9865(7) 0.096(3) Uani 1 1 d . . . . .
H52A H -0.131233 0.264620 1.023874 0.145 Uiso 1 1 calc R U . . .
H52B H -0.021330 0.253531 1.015922 0.145 Uiso 1 1 calc R U . . .
H52C H -0.123231 0.265123 0.912613 0.145 Uiso 1 1 calc R U . . .
O53 O 0.0285(3) 0.3473(2) 0.9925(4) 0.0630(12) Uani 1 1 d . . . . .
C54 C 0.0555(6) 0.4060(3) 0.9935(6) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.064146 0.423438 1.060778 0.089 Uiso 1 1 calc R U . . .
H54B H 0.000055 0.426436 0.936700 0.089 Uiso 1 1 calc R U . . .
C55 C 0.1548(6) 0.4081(4) 0.9785(6) 0.081(3) Uani 1 1 d . . . . .
H55A H 0.147185 0.387268 0.915301 0.121 Uiso 1 1 calc R U . . .
H55B H 0.210552 0.391119 1.038759 0.121 Uiso 1 1 calc R U . . .
H55C H 0.172523 0.447374 0.971385 0.121 Uiso 1 1 calc R U . . .
C61 C 0.2109(5) 0.0585(3) 0.8464(5) 0.0546(15) Uani 1 1 d . . . . .
O61 O 0.2850(5) 0.0825(3) 0.9047(4) 0.108(2) Uani 1 1 d . . . . .
C62 C 0.1833(8) 0.0536(4) 0.7348(6) 0.094(3) Uani 1 1 d . . . . .
H62A H 0.235629 0.030629 0.722260 0.141 Uiso 1 1 calc R U . . .
H62B H 0.180894 0.091103 0.704910 0.141 Uiso 1 1 calc R U . . .
H62C H 0.114660 0.035655 0.702021 0.141 Uiso 1 1 calc R U . . .
O63 O 0.1445(4) 0.0326(3) 0.8788(4) 0.0763(15) Uani 1 1 d . . . . .
C64 C 0.1618(6) 0.0310(4) 0.9874(6) 0.077(2) Uani 1 1 d . . . . .
H64A H 0.225816 0.052515 1.027887 0.092 Uiso 1 1 calc R U . . .
H64B H 0.172890 -0.008422 1.011960 0.092 Uiso 1 1 calc R U . . .
C65 C 0.0754(7) 0.0543(5) 1.0062(7) 0.100(3) Uani 1 1 d . . . . .
H65A H 0.089514 0.051505 1.080600 0.149 Uiso 1 1 calc R U . . .
H65B H 0.011650 0.033319 0.965901 0.149 Uiso 1 1 calc R U . . .
H65C H 0.066098 0.093902 0.984977 0.149 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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
C2A N1A N5A 108.2(4) . . ?
C2A N1A C16A 121.2(4) . . ?
N5A N1A C16A 114.4(3) . . ?
O2A C2A N1A 126.6(5) . . ?
O2A C2A N3A 127.9(4) . . ?
N1A C2A N3A 105.5(4) . . ?
C2A N3A C4A 110.8(4) . . ?
C2A N3A C20A 126.7(4) . . ?
C4A N3A C20A 122.1(4) . . ?
O4A C4A N5A 127.1(4) . . ?
O4A C4A N3A 127.8(4) . . ?
N5A C4A N3A 105.1(4) . . ?
C4A N5A N1A 109.3(4) . . ?
C4A N5A C6A 124.8(4) . . ?
N1A N5A C6A 117.1(4) . . ?
N5A C6A C19A 111.0(4) . . ?
N5A C6A C7A 110.2(4) . . ?
C19A C6A C7A 111.5(4) . . ?
N8A C7A C15A 106.0(4) . . ?
N8A C7A C6A 113.6(4) . . ?
C15A C7A C6A 108.7(4) . . ?
C9A N8A N12A 105.3(4) . . ?
C9A N8A C7A 119.9(4) . . ?
N12A N8A C7A 110.2(4) . . ?
O9A C9A N10A 127.7(4) . . ?
O9A C9A N8A 126.2(4) . . ?
N10A C9A N8A 106.1(4) . . ?
C9A N10A C11A 111.1(4) . . ?
C9A N10A C26A 124.5(4) . . ?
C11A N10A C26A 124.4(4) . . ?
O11A C11A N12A 128.1(5) . . ?
O11A C11A N10A 127.1(5) . . ?
N12A C11A N10A 104.8(4) . . ?
C11A N12A N8A 111.1(4) . . ?
C11A N12A C13A 123.5(4) . . ?
N8A N12A C13A 119.0(4) . . ?
N12A C13A C14A 107.8(4) . . ?
N12A C13A C32A 112.3(4) . . ?
C14A C13A C32A 112.0(4) . . ?
C15A C14A C13A 124.4(4) . . ?
C14A C15A C16A 118.8(4) . . ?
C14A C15A C7A 122.6(4) . . ?
C16A C15A C7A 116.6(4) . . ?
N17A C16A N1A 111.0(4) . . ?
N17A C16A C15A 116.4(4) . . ?
N1A C16A C15A 106.4(4) . . ?
C16A N17A C18A 120.5(4) . . ?
C16A N17A S38A 116.9(3) . . ?
C18A N17A S38A 117.9(3) . . ?
N17A C18A C19A 113.1(4) . . ?
N17A C18A C48A 115.5(5) . . ?
C19A C18A C48A 113.4(5) . . ?
N17A C18A C48' 106.6(17) . . ?
C19A C18A C48' 118.9(19) . . ?
C6A C19A C18A 119.2(4) . . ?
C21A C20A C25A 121.7(5) . . ?
C21A C20A N3A 118.3(4) . . ?
C25A C20A N3A 119.9(5) . . ?
C20A C21A C22A 118.4(5) . . ?
C23A C22A C21A 120.6(6) . . ?
C22A C23A C24A 120.1(6) . . ?
C23A C24A C25A 120.5(5) . . ?
C20A C25A C24A 118.6(5) . . ?
C27A C26A C31A 121.2(5) . . ?
C27A C26A N10A 119.5(5) . . ?
C31A C26A N10A 119.3(5) . . ?
C26A C27A C28A 118.3(6) . . ?
C29A C28A C27A 120.0(6) . . ?
C30A C29A C28A 120.8(6) . . ?
C31A C30A C29A 119.9(7) . . ?
C30A C31A C26A 119.8(6) . . ?
C33A C32A C37A 118.3(5) . . ?
C33A C32A C13A 119.4(5) . . ?
C37A C32A C13A 122.2(4) . . ?
C32A C33A C34A 121.4(5) . . ?
C35A C34A C33A 118.6(5) . . ?
C36A C35A C34A 121.3(5) . . ?
C36A C35A Cl1A 119.2(5) . . ?
C34A C35A Cl1A 119.5(4) . . ?
C35A C36A C37A 119.3(5) . . ?
C36A C37A C32A 121.0(5) . . ?
O40A S38A O39A 120.2(2) . . ?
O40A S38A N17A 106.1(2) . . ?
O39A S38A N17A 105.8(2) . . ?
O40A S38A C41A 108.4(2) . . ?
O39A S38A C41A 108.0(2) . . ?
N17A S38A C41A 107.9(2) . . ?
C42A C41A C46A 120.8(5) . . ?
C42A C41A S38A 119.5(4) . . ?
C46A C41A S38A 119.6(4) . . ?
C43A C42A C41A 118.9(5) . . ?
C42A C43A C44A 121.9(6) . . ?
C43A C44A C45A 117.6(6) . . ?
C43A C44A C47A 121.4(6) . . ?
C45A C44A C47A 121.1(6) . . ?
C46A C45A C44A 121.8(5) . . ?
C45A C46A C41A 119.0(5) . . ?
C49A C48A C50A 109.8(6) . . ?
C49A C48A C18A 112.2(7) . . ?
C50A C48A C18A 107.7(7) . . ?
C49' C48' C50' 109(2) . . ?
C49' C48' C18A 114(4) . . ?
C50' C48' C18A 117(4) . . ?
C2B N1B N5B 107.7(4) . . ?
C2B N1B C16B 119.1(4) . . ?
N5B N1B C16B 116.4(4) . . ?
O2B C2B N3B 129.4(5) . . ?
O2B C2B N1B 124.9(5) . . ?
N3B C2B N1B 105.6(4) . . ?
C2B N3B C4B 110.7(4) . . ?
C2B N3B C20B 123.4(4) . . ?
C4B N3B C20B 125.7(4) . . ?
O4B C4B N5B 126.6(5) . . ?
O4B C4B N3B 127.8(5) . . ?
N5B C4B N3B 105.6(4) . . ?
C4B N5B N1B 109.0(4) . . ?
C4B N5B C6B 124.6(4) . . ?
N1B N5B C6B 115.9(4) . . ?
N5B C6B C7B 110.3(4) . . ?
N5B C6B C19B 110.8(4) . . ?
C7B C6B C19B 111.1(4) . . ?
N8B C7B C15B 107.2(4) . . ?
N8B C7B C6B 114.0(4) . . ?
C15B C7B C6B 109.4(4) . . ?
C9B N8B N12B 105.1(4) . . ?
C9B N8B C7B 119.7(4) . . ?
N12B N8B C7B 110.0(4) . . ?
O9B C9B N10B 127.3(5) . . ?
O9B C9B N8B 125.6(5) . . ?
N10B C9B N8B 107.0(4) . . ?
C9B N10B C11B 110.3(4) . . ?
C9B N10B C26B 124.7(4) . . ?
C11B N10B C26B 124.4(4) . . ?
O11B C11B N12B 127.3(5) . . ?
O11B C11B N10B 127.5(5) . . ?
N12B C11B N10B 105.2(4) . . ?
C11B N12B N8B 110.3(4) . . ?
C11B N12B C13B 122.6(4) . . ?
N8B N12B C13B 118.3(4) . . ?
N12B C13B C14B 107.4(4) . . ?
N12B C13B C32B 114.7(4) . . ?
C14B C13B C32B 111.4(4) . . ?
C15B C14B C13B 124.0(5) . . ?
C14B C15B C16B 117.7(5) . . ?
C14B C15B C7B 122.9(5) . . ?
C16B C15B C7B 116.2(4) . . ?
N17B C16B N1B 111.5(4) . . ?
N17B C16B C15B 117.5(4) . . ?
N1B C16B C15B 104.7(4) . . ?
C16B N17B C18B 120.4(4) . . ?
C16B N17B S38B 116.8(3) . . ?
C18B N17B S38B 116.8(3) . . ?
N17B C18B C19B 111.4(4) . . ?
N17B C18B C48B 109.3(4) . . ?
C19B C18B C48B 118.8(4) . . ?
C6B C19B C18B 119.9(4) . . ?
C21B C20B C25B 120.5(5) . . ?
C21B C20B N3B 120.0(5) . . ?
C25B C20B N3B 119.5(5) . . ?
C20B C21B C22B 119.7(6) . . ?
C21B C22B C23B 120.4(6) . . ?
C22B C23B C24B 119.5(5) . . ?
C25B C24B C23B 120.3(6) . . ?
C24B C25B C20B 119.6(6) . . ?
C27B C26B C31B 121.5(5) . . ?
C27B C26B N10B 119.5(5) . . ?
C31B C26B N10B 118.9(5) . . ?
C26B C27B C28B 119.1(5) . . ?
C29B C28B C27B 120.3(6) . . ?
C28B C29B C30B 120.6(6) . . ?
C29B C30B C31B 120.2(6) . . ?
C26B C31B C30B 118.2(6) . . ?
C33B C32B C37B 118.2(5) . . ?
C33B C32B C13B 121.1(5) . . ?
C37B C32B C13B 120.7(5) . . ?
C32B C33B C34B 121.8(5) . . ?
C35B C34B C33B 118.9(5) . . ?
C34B C35B C36B 121.3(5) . . ?
C34B C35B Cl1B 119.5(4) . . ?
C36B C35B Cl1B 119.2(5) . . ?
C35B C36B C37B 118.8(5) . . ?
C32B C37B C36B 121.0(5) . . ?
O40B S38B O39B 119.9(2) . . ?
O40B S38B N17B 106.8(2) . . ?
O39B S38B N17B 105.5(2) . . ?
O40B S38B C41B 106.8(2) . . ?
O39B S38B C41B 107.8(3) . . ?
N17B S38B C41B 109.9(2) . . ?
C42B C41B C46B 119.9(5) . . ?
C42B C41B S38B 120.0(4) . . ?
C46B C41B S38B 120.0(4) . . ?
C43B C42B C41B 119.3(5) . . ?
C44B C43B C42B 121.9(6) . . ?
C43B C44B C45B 117.9(6) . . ?
C43B C44B C47B 121.9(6) . . ?
C45B C44B C47B 120.2(6) . . ?
C46B C45B C44B 121.7(6) . . ?
C45B C46B C41B 119.1(5) . . ?
C50B C48B C49B 108.5(5) . . ?
C50B C48B C18B 111.0(5) . . ?
C49B C48B C18B 111.1(5) . . ?
O51 C51 O53 122.0(8) . . ?
O51 C51 C52 126.7(7) . . ?
O53 C51 C52 111.3(8) . . ?
C51 O53 C54 116.6(6) . . ?
O53 C54 C55 106.6(7) . . ?
O61 C61 O63 121.8(6) . . ?
O61 C61 C62 124.6(7) . . ?
O63 C61 C62 113.6(6) . . ?
C61 O63 C64 121.3(6) . . ?
O63 C64 C65 112.2(7) . . ?
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
N1A C2A 1.381(6) . ?
N1A N5A 1.423(5) . ?
N1A C16A 1.494(6) . ?
C2A O2A 1.211(6) . ?
C2A N3A 1.398(6) . ?
N3A C4A 1.404(6) . ?
N3A C20A 1.431(6) . ?
C4A O4A 1.208(6) . ?
C4A N5A 1.370(6) . ?
N5A C6A 1.451(6) . ?
C6A C19A 1.533(6) . ?
C6A C7A 1.537(6) . ?
C7A N8A 1.479(6) . ?
C7A C15A 1.522(6) . ?
N8A C9A 1.410(6) . ?
N8A N12A 1.418(5) . ?
C9A O9A 1.215(6) . ?
C9A N10A 1.376(6) . ?
N10A C11A 1.407(6) . ?
N10A C26A 1.435(6) . ?
C11A O11A 1.212(6) . ?
C11A N12A 1.350(6) . ?
N12A C13A 1.474(6) . ?
C13A C14A 1.503(7) . ?
C13A C32A 1.511(7) . ?
C14A C15A 1.328(7) . ?
C15A C16A 1.517(6) . ?
C16A N17A 1.454(6) . ?
N17A C18A 1.479(6) . ?
N17A S38A 1.655(4) . ?
C18A C19A 1.542(7) . ?
C18A C48A 1.563(8) . ?
C18A C48' 1.58(2) . ?
C20A C21A 1.372(7) . ?
C20A C25A 1.379(7) . ?
C21A C22A 1.396(8) . ?
C22A C23A 1.363(9) . ?
C23A C24A 1.371(9) . ?
C24A C25A 1.387(8) . ?
C26A C27A 1.388(8) . ?
C26A C31A 1.389(8) . ?
C27A C28A 1.398(8) . ?
C28A C29A 1.383(11) . ?
C29A C30A 1.380(11) . ?
C30A C31A 1.367(9) . ?
C32A C33A 1.379(7) . ?
C32A C37A 1.390(7) . ?
C33A C34A 1.392(8) . ?
C34A C35A 1.376(8) . ?
C35A C36A 1.371(8) . ?
C35A Cl1A 1.740(5) . ?
C36A C37A 1.385(8) . ?
S38A O40A 1.426(4) . ?
S38A O39A 1.427(3) . ?
S38A C41A 1.759(5) . ?
C41A C42A 1.391(7) . ?
C41A C46A 1.392(7) . ?
C42A C43A 1.381(8) . ?
C43A C44A 1.396(9) . ?
C44A C45A 1.397(9) . ?
C44A C47A 1.503(9) . ?
C45A C46A 1.380(8) . ?
C48A C49A 1.527(10) . ?
C48A C50A 1.537(10) . ?
C48' C49' 1.54(2) . ?
C48' C50' 1.54(2) . ?
N1B C2B 1.393(6) . ?
N1B N5B 1.425(5) . ?
N1B C16B 1.473(6) . ?
C2B O2B 1.213(6) . ?
C2B N3B 1.389(6) . ?
N3B C4B 1.403(6) . ?
N3B C20B 1.445(6) . ?
C4B O4B 1.203(6) . ?
C4B N5B 1.374(6) . ?
N5B C6B 1.469(6) . ?
C6B C7B 1.531(7) . ?
C6B C19B 1.537(7) . ?
C7B N8B 1.480(6) . ?
C7B C15B 1.525(7) . ?
N8B C9B 1.400(6) . ?
N8B N12B 1.434(6) . ?
C9B O9B 1.216(6) . ?
C9B N10B 1.392(7) . ?
N10B C11B 1.409(6) . ?
N10B C26B 1.437(7) . ?
C11B O11B 1.203(6) . ?
C11B N12B 1.366(7) . ?
N12B C13B 1.454(6) . ?
C13B C14B 1.508(7) . ?
C13B C32B 1.519(7) . ?
C14B C15B 1.341(7) . ?
C15B C16B 1.515(8) . ?
C16B N17B 1.459(6) . ?
N17B C18B 1.504(6) . ?
N17B S38B 1.658(4) . ?
C18B C19B 1.538(7) . ?
C18B C48B 1.541(8) . ?
C20B C21B 1.376(8) . ?
C20B C25B 1.382(8) . ?
C21B C22B 1.381(8) . ?
C22B C23B 1.382(10) . ?
C23B C24B 1.384(9) . ?
C24B C25B 1.380(8) . ?
C26B C27B 1.376(8) . ?
C26B C31B 1.391(7) . ?
C27B C28B 1.396(8) . ?
C28B C29B 1.363(9) . ?
C29B C30B 1.384(9) . ?
C30B C31B 1.398(8) . ?
C32B C33B 1.371(7) . ?
C32B C37B 1.389(7) . ?
C33B C34B 1.388(8) . ?
C34B C35B 1.373(8) . ?
C35B C36B 1.373(8) . ?
C35B Cl1B 1.739(5) . ?
C36B C37B 1.397(8) . ?
S38B O40B 1.431(4) . ?
S38B O39B 1.438(4) . ?
S38B C41B 1.756(6) . ?
C41B C42B 1.391(8) . ?
C41B C46B 1.404(7) . ?
C42B C43B 1.379(9) . ?
C43B C44B 1.379(9) . ?
C44B C45B 1.399(9) . ?
C44B C47B 1.518(9) . ?
C45B C46B 1.372(8) . ?
C48B C50B 1.531(8) . ?
C48B C49B 1.533(8) . ?
C51 O51 1.215(10) . ?
C51 O53 1.356(8) . ?
C51 C52 1.479(13) . ?
O53 C54 1.443(9) . ?
C54 C55 1.480(10) . ?
C61 O61 1.180(8) . ?
C61 O63 1.330(8) . ?
C61 C62 1.456(10) . ?
O63 C64 1.438(8) . ?
C64 C65 1.440(10) . ?
