#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220500.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_7220500
loop_
_publ_author_name
'Sauve, Genevieve'
'Etheridge, Forrest S.'
'Fernando, Roshan'
'Golen, James A.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Tuning Optoelectronic Properties of core-Substituted Naphthalene Diimides
 by the Selective Conversion of Imides to Monothioimides
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05920H
_journal_year                    2015
_chemical_formula_sum            'C40 H48 N4 O3 S3'
_chemical_formula_weight         729.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.289(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.309(2)
_cell_length_b                   7.7202(10)
_cell_length_c                   28.054(3)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.09
_cell_measurement_theta_min      3.13
_cell_volume                     3732.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19975
_diffrn_reflns_theta_full        68.14
_diffrn_reflns_theta_max         68.14
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.559
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.1395
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3851
_refine_ls_wR_factor_ref         0.4231
_reflns_number_gt                3107
_reflns_number_total             6389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra05920h2.cif
_cod_data_source_block           cwr03a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3732.8(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7220500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.2565(2) 0.8282(7) 0.44353(17) 0.0801(12) Uani 0.50 1 d PD A 3
O2 O 0.2816(6) 0.8338(19) 0.4383(5) 0.0801(12) Uani 0.50 1 d PD A 4
O1 O 0.4999(3) 0.7261(6) 0.37042(14) 0.0742(14) Uani 1 1 d . A .
N1 N 0.3910(3) 0.7793(7) 0.40743(17) 0.0614(14) Uani 1 1 d . A .
N2 N 0.6351(3) 0.8514(7) 0.40439(17) 0.0655(15) Uani 1 1 d D A .
H2N H 0.6078 0.7973 0.3809 0.079 Uiso 1 1 calc . . .
S1 S 0.24520(15) 0.9331(4) 0.32184(9) 0.0900(9) Uani 0.798(5) 1 d PD B 1
C1 C 0.2661(5) 1.0284(13) 0.2685(3) 0.087(2) Uani 0.798(5) 1 d PD B 1
H1 H 0.2330 1.1094 0.2512 0.104 Uiso 0.798(5) 1 calc PR B 1
C2 C 0.3371(5) 0.9726(13) 0.2539(3) 0.087(2) Uani 0.798(5) 1 d PD B 1
H2 H 0.3564 1.0056 0.2246 0.104 Uiso 0.798(5) 1 calc PR B 1
C3 C 0.3768(6) 0.8609(16) 0.2880(3) 0.087(2) Uani 0.798(5) 1 d PD B 1
H3 H 0.4290 0.8239 0.2870 0.104 Uiso 0.798(5) 1 calc PR B 1
C4 C 0.3287(5) 0.8119(10) 0.3236(2) 0.066(2) Uani 0.798(5) 1 d PD B 1
S1' S 0.3667(7) 0.864(2) 0.2843(4) 0.106(5) Uani 0.202(5) 1 d PD B 2
C1' C 0.2999(12) 1.008(4) 0.2592(7) 0.087(2) Uani 0.202(5) 1 d PD B 2
H1' H 0.3035 1.0613 0.2290 0.104 Uiso 0.202(5) 1 calc PR B 2
C2' C 0.2385(12) 1.038(4) 0.2883(8) 0.087(2) Uani 0.202(5) 1 d PD B 2
H2' H 0.1933 1.1036 0.2784 0.104 Uiso 0.202(5) 1 calc PR B 2
C3' C 0.2527(14) 0.958(4) 0.3345(8) 0.087(2) Uani 0.202(5) 1 d PD B 2
H3' H 0.2240 0.9783 0.3613 0.104 Uiso 0.202(5) 1 calc PR B 2
C4' C 0.3165(15) 0.844(4) 0.3338(7) 0.066(2) Uani 0.202(5) 1 d PD B 2
C5 C 0.3461(4) 0.6936(9) 0.3661(2) 0.074(2) Uani 1 1 d . . .
H5A H 0.2965 0.6502 0.3765 0.088 Uiso 1 1 calc R B 1
H5B H 0.3758 0.5924 0.3560 0.088 Uiso 1 1 calc R B 1
C6 C 0.3510(3) 0.8496(8) 0.4431(2) 0.0585(17) Uani 1 1 d D . .
C7 C 0.3983(3) 0.9362(7) 0.4822(2) 0.0522(15) Uani 1 1 d . A .
C8 C 0.3618(4) 0.9980(7) 0.5204(2) 0.0541(15) Uani 1 1 d . . .
H8 H 0.3076 0.9794 0.5209 0.065 Uiso 1 1 calc R A .
C9 C 0.4788(3) 0.9581(7) 0.48089(18) 0.0484(14) Uani 1 1 d . . .
C10 C 0.5166(3) 0.8902(7) 0.44276(19) 0.0514(15) Uani 1 1 d . A .
C11 C 0.4704(4) 0.7946(8) 0.4044(2) 0.0610(17) Uani 1 1 d . . .
C12 C 0.5979(4) 0.9124(8) 0.4414(2) 0.0559(16) Uani 1 1 d . . .
C13 C 0.71838(15) 0.8716(5) 0.40192(8) 0.099(3) Uani 1 1 d D . .
H13A H 0.7464 0.8241 0.4314 0.119 Uiso 1 1 calc R A 1
H13B H 0.7311 0.9964 0.4001 0.119 Uiso 1 1 calc R A 1
C14 C 0.74557(8) 0.7778(3) 0.35800(6) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H14 H 0.7412 0.6486 0.3571 0.195 Uiso 0.499(7) 1 calc PR A 1
C15 C 0.7115(3) 0.8787(2) 0.31360(11) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H15A H 0.6547 0.8761 0.3156 0.195 Uiso 0.499(7) 1 calc PR A 1
H15B H 0.7211 0.8036 0.2862 0.195 Uiso 0.499(7) 1 calc PR A 1
C16 C 0.72831(14) 1.0636(3) 0.29675(12) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H16A H 0.7808 1.0781 0.2860 0.195 Uiso 0.499(7) 1 calc PR A 1
H16B H 0.7172 1.1548 0.3200 0.195 Uiso 0.499(7) 1 calc PR A 1
C17 C 0.66393(11) 1.0409(16) 0.25552(16) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H17A H 0.6945 0.9617 0.2369 0.195 Uiso 0.499(7) 1 calc PR A 1
H17B H 0.6725 1.1555 0.2410 0.195 Uiso 0.499(7) 1 calc PR A 1
C18 C 0.5867(3) 1.007(3) 0.2252(4) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H18A H 0.5967 0.9879 0.1918 0.243 Uiso 0.499(7) 1 calc PR A 1
H18B H 0.5523 1.1068 0.2272 0.243 Uiso 0.499(7) 1 calc PR A 1
H18C H 0.5619 0.9036 0.2373 0.243 Uiso 0.499(7) 1 calc PR A 1
C19 C 0.82661(11) 0.8569(4) 0.35485(17) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H19A H 0.8270 0.9831 0.3611 0.195 Uiso 0.499(7) 1 calc PR A 1
H19B H 0.8464 0.8341 0.3234 0.195 Uiso 0.499(7) 1 calc PR A 1
C20 C 0.8727(7) 0.7563(18) 0.3955(4) 0.162(2) Uiso 0.499(7) 1 d PD A 1
H20A H 0.9271 0.7932 0.3979 0.243 Uiso 0.499(7) 1 calc PR A 1
H20B H 0.8696 0.6319 0.3886 0.243 Uiso 0.499(7) 1 calc PR A 1
H20C H 0.8507 0.7798 0.4258 0.243 Uiso 0.499(7) 1 calc PR A 1
C14' C 0.74549(9) 0.8139(4) 0.35362(6) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H14' H 0.7161 0.7024 0.3497 0.195 Uiso 0.501(7) 1 calc PR A 2
C15' C 0.7044(3) 0.9141(5) 0.31108(6) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H15C H 0.6495 0.9285 0.3174 0.195 Uiso 0.501(7) 1 calc PR A 2
H15D H 0.7276 1.0313 0.3112 0.195 Uiso 0.501(7) 1 calc PR A 2
C16' C 0.70527(14) 0.8407(8) 0.26008(9) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H16C H 0.7557 0.8705 0.2482 0.195 Uiso 0.501(7) 1 calc PR A 2
H16D H 0.7026 0.7129 0.2620 0.195 Uiso 0.501(7) 1 calc PR A 2
C17' C 0.6403(3) 0.9024(8) 0.22272(10) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H17C H 0.6196 1.0085 0.2368 0.195 Uiso 0.501(7) 1 calc PR A 2
H17D H 0.5990 0.8141 0.2236 0.195 Uiso 0.501(7) 1 calc PR A 2
C18' C 0.6424(13) 0.945(2) 0.16922(19) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H18D H 0.5906 0.9808 0.1558 0.243 Uiso 0.501(7) 1 calc PR A 2
H18E H 0.6585 0.8420 0.1523 0.243 Uiso 0.501(7) 1 calc PR A 2
H18F H 0.6794 1.0391 0.1656 0.243 Uiso 0.501(7) 1 calc PR A 2
C19' C 0.82843(11) 0.7400(3) 0.35997(15) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H19C H 0.8649 0.8372 0.3674 0.195 Uiso 0.501(7) 1 calc PR A 2
H19D H 0.8405 0.6901 0.3290 0.195 Uiso 0.501(7) 1 calc PR A 2
C20' C 0.8443(12) 0.6005(10) 0.3989(3) 0.162(2) Uiso 0.501(7) 1 d PD A 2
H20D H 0.8994 0.5691 0.4014 0.243 Uiso 0.501(7) 1 calc PR A 2
H20E H 0.8128 0.4978 0.3904 0.243 Uiso 0.501(7) 1 calc PR A 2
H20F H 0.8309 0.6460 0.4297 0.243 Uiso 0.501(7) 1 calc PR A 2
S4 S 1.6762(2) 0.3581(7) 0.39646(18) 0.0845(12) Uani 0.50 1 d PD C 3
O4 O 1.6505(7) 0.337(2) 0.3961(5) 0.0845(12) Uani 0.50 1 d PD C 4
O3 O 1.3951(3) 0.2253(6) 0.38120(15) 0.0791(14) Uani 1 1 d . C .
N3 N 1.5237(3) 0.2915(7) 0.39075(18) 0.0676(15) Uani 1 1 d . C .
N4 N 1.3010(3) 0.3312(7) 0.44272(19) 0.0712(16) Uani 1 1 d D C .
H4N H 1.3054 0.2894 0.4139 0.085 Uiso 1 1 calc . . .
S3 S 1.59265(14) 0.4496(4) 0.28549(8) 0.0875(9) Uani 0.859(4) 1 d PD D 5
C21 C 1.5362(5) 0.5237(13) 0.2386(3) 0.0896(18) Uani 0.859(4) 1 d PD D 5
H21A H 1.5543 0.6005 0.2156 0.108 Uiso 0.859(4) 1 calc PR D 5
C22 C 1.4628(5) 0.4657(13) 0.2362(3) 0.0896(18) Uani 0.859(4) 1 d PD D 5
H22A H 1.4232 0.4986 0.2122 0.108 Uiso 0.859(4) 1 calc PR D 5
C23 C 1.4518(6) 0.3459(16) 0.2750(4) 0.0896(18) Uani 0.859(4) 1 d PD D 5
H23A H 1.4045 0.2886 0.2796 0.108 Uiso 0.859(4) 1 calc PR D 5
C24 C 1.5190(5) 0.3277(9) 0.3036(2) 0.074(2) Uani 0.859(4) 1 d PD D 5
S3' S 1.4354(8) 0.374(2) 0.2737(6) 0.089(6) Uani 0.141(4) 1 d PD D 6
C21' C 1.4802(12) 0.489(4) 0.2332(11) 0.0896(18) Uani 0.141(4) 1 d PD D 6
H21B H 1.4597 0.5925 0.2185 0.108 Uiso 0.141(4) 1 calc PR D 6
C22' C 1.5487(14) 0.418(5) 0.2243(9) 0.0896(18) Uani 0.141(4) 1 d PD D 6
H22B H 1.5719 0.4201 0.1949 0.108 Uiso 0.141(4) 1 calc PR D 6
C23' C 1.5798(11) 0.338(6) 0.2692(11) 0.0896(18) Uani 0.141(4) 1 d PD D 6
H23B H 1.6333 0.3163 0.2777 0.108 Uiso 0.141(4) 1 calc PR D 6
C24' C 1.5221(12) 0.297(3) 0.2974(6) 0.074(2) Uani 0.141(4) 1 d PD D 6
C25 C 1.5322(5) 0.2031(9) 0.3447(2) 0.081(2) Uani 1 1 d D . .
H25A H 1.4942 0.1071 0.3404 0.097 Uiso 1 1 calc R D 5
H25B H 1.5849 0.1530 0.3451 0.097 Uiso 1 1 calc R D 5
C26 C 1.5908(4) 0.3618(9) 0.4157(2) 0.0695(19) Uani 1 1 d D . .
C27 C 1.5785(4) 0.4464(8) 0.4615(2) 0.0590(16) Uani 1 1 d . C .
C28 C 1.6410(4) 0.5158(8) 0.4877(2) 0.0626(17) Uani 1 1 d . . .
H28 H 1.6905 0.5063 0.4759 0.075 Uiso 1 1 calc R C .
C29 C 1.5041(4) 0.4577(7) 0.47763(19) 0.0556(16) Uani 1 1 d . . .
C30 C 1.4382(4) 0.3851(8) 0.4505(2) 0.0568(16) Uani 1 1 d . C .
C31 C 1.4484(4) 0.2984(8) 0.4065(2) 0.0659(19) Uani 1 1 d . . .
C32 C 1.3649(4) 0.3957(8) 0.4668(2) 0.0616(18) Uani 1 1 d . . .
C33 C 1.2253(3) 0.3250(11) 0.4606(2) 0.100(3) Uani 1 1 d D . .
H33A H 1.2145 0.4420 0.4729 0.120 Uiso 1 1 calc R C 3
H33B H 1.2291 0.2459 0.4885 0.120 Uiso 1 1 calc R C 3
C34 C 1.1537(4) 0.2693(13) 0.4275(2) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H34 H 1.1596 0.1461 0.4175 0.187 Uiso 0.382(6) 1 calc PR C 3
C35 C 1.1488(11) 0.3877(11) 0.3831(4) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H35A H 1.2016 0.3811 0.3723 0.187 Uiso 0.382(6) 1 calc PR C 3
H35B H 1.1153 0.3219 0.3589 0.187 Uiso 0.382(6) 1 calc PR C 3
C36 C 1.1249(15) 0.5773(14) 0.3730(3) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H36A H 1.0722 0.6048 0.3817 0.187 Uiso 0.382(6) 1 calc PR C 3
H36B H 1.1631 0.6622 0.3875 0.187 Uiso 0.382(6) 1 calc PR C 3
C37 C 1.1290(6) 0.5527(19) 0.3189(3) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H37A H 1.1776 0.4991 0.3101 0.187 Uiso 0.382(6) 1 calc PR C 3
H37B H 1.1152 0.6569 0.2994 0.187 Uiso 0.382(6) 1 calc PR C 3
C38 C 1.0617(9) 0.424(3) 0.3225(8) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H38A H 1.0384 0.3958 0.2903 0.234 Uiso 0.382(6) 1 calc PR C 3
H38B H 1.0224 0.4773 0.3409 0.234 Uiso 0.382(6) 1 calc PR C 3
H38C H 1.0814 0.3186 0.3386 0.234 Uiso 0.382(6) 1 calc PR C 3
C39 C 1.0840(7) 0.2854(9) 0.4578(6) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H39A H 1.0952 0.3560 0.4871 0.187 Uiso 0.382(6) 1 calc PR C 3
H39B H 1.0360 0.3260 0.4392 0.187 Uiso 0.382(6) 1 calc PR C 3
C40 C 1.0845(14) 0.0889(12) 0.4676(10) 0.156(2) Uiso 0.382(6) 1 d PD C 3
H40A H 1.0431 0.0603 0.4879 0.234 Uiso 0.382(6) 1 calc PR C 3
H40B H 1.1347 0.0554 0.4840 0.234 Uiso 0.382(6) 1 calc PR C 3
H40C H 1.0759 0.0261 0.4372 0.234 Uiso 0.382(6) 1 calc PR C 3
C34' C 1.1702(4) 0.2430(11) 0.4206(2) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H34' H 1.1967 0.1391 0.4084 0.187 Uiso 0.618(6) 1 calc PR C 4
C35' C 1.1477(7) 0.3631(13) 0.3777(4) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H35C H 1.1960 0.3961 0.3636 0.187 Uiso 0.618(6) 1 calc PR C 4
H35D H 1.1161 0.2947 0.3532 0.187 Uiso 0.618(6) 1 calc PR C 4
C36' C 1.1029(7) 0.5304(16) 0.3864(3) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H36C H 1.1400 0.6214 0.3985 0.187 Uiso 0.618(6) 1 calc PR C 4
H36D H 1.0669 0.5089 0.4112 0.187 Uiso 0.618(6) 1 calc PR C 4
C37' C 1.0565(6) 0.5946(19) 0.3404(4) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H37C H 1.0971 0.6359 0.3205 0.187 Uiso 0.618(6) 1 calc PR C 4
H37D H 1.0306 0.7006 0.3508 0.187 Uiso 0.618(6) 1 calc PR C 4
C38' C 0.9954(9) 0.513(2) 0.3037(5) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H38D H 0.9730 0.6025 0.2819 0.234 Uiso 0.618(6) 1 calc PR C 4
H38E H 0.9543 0.4595 0.3205 0.234 Uiso 0.618(6) 1 calc PR C 4
H38F H 1.0201 0.4239 0.2852 0.234 Uiso 0.618(6) 1 calc PR C 4
C39' C 1.0991(4) 0.179(2) 0.4448(4) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H39C H 1.1155 0.0823 0.4664 0.187 Uiso 0.618(6) 1 calc PR C 4
H39D H 1.0814 0.2745 0.4648 0.187 Uiso 0.618(6) 1 calc PR C 4
C40' C 1.0297(7) 0.119(2) 0.4106(5) 0.156(2) Uiso 0.618(6) 1 d PD C 4
H40D H 0.9854 0.0947 0.4290 0.234 Uiso 0.618(6) 1 calc PR C 4
H40E H 1.0438 0.0129 0.3941 0.234 Uiso 0.618(6) 1 calc PR C 4
H40F H 1.0157 0.2094 0.3870 0.234 Uiso 0.618(6) 1 calc PR C 4
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'
S S 0.3331 0.5567 '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'
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
C6 N1 C11 125.2(5) . .
C6 N1 C5 118.6(5) . .
C11 N1 C5 116.0(5) . .
C12 N2 C13 122.7(5) . .
C12 N2 H2N 118.6 . .
C13 N2 H2N 118.6 . .
C4 S1 C1 90.8(4) . .
C2 C1 S1 112.4(6) . .
C2 C1 H1 123.8 . .
S1 C1 H1 123.8 . .
C1 C2 C3 112.0(8) . .
C1 C2 H2 124.0 . .
C3 C2 H2 124.0 . .
C4 C3 C2 111.1(8) . .
C4 C3 H3 124.4 . .
C2 C3 H3 124.4 . .
C3 C4 C5 129.4(8) . .
C3 C4 S1 112.5(6) . .
C5 C4 S1 117.3(6) . .
C1' S1' C4' 91.1(10) . .
C2' C1' S1' 112.7(12) . .
C2' C1' H1' 123.6 . .
S1' C1' H1' 123.7 . .
C1' C2' C3' 111.9(13) . .
C1' C2' H2' 124.1 . .
C3' C2' H2' 124.1 . .
C4' C3' C2' 108.9(13) . .
C4' C3' H3' 125.5 . .
C2' C3' H3' 125.6 . .
C3' C4' C5 133.0(16) . .
C3' C4' S1' 114.3(12) . .
C5 C4' S1' 112.5(14) . .
N1 C5 C4 113.4(6) . .
N1 C5 C4' 104.3(12) . .
C4 C5 C4' 16.8(9) . .
N1 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
C4' C5 H5A 100.4 . .
N1 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
C4' C5 H5B 125.7 . .
H5A C5 H5B 107.7 . .
O2 C6 N1 116.2(9) . .
O2 C6 C7 127.7(9) . .
N1 C6 C7 116.0(5) . .
O2 C6 S2 6.9(8) . .
N1 C6 S2 122.2(5) . .
C7 C6 S2 121.7(5) . .
C8 C7 C9 120.3(5) . .
C8 C7 C6 118.4(6) . .
C9 C7 C6 121.4(5) . .
C7 C8 C12 122.1(6) . 3_676
C7 C8 H8 118.9 . .
C12 C8 H8 118.9 3_676 .
C9 C9 C10 120.4(7) 3_676 .
C9 C9 C7 119.1(7) 3_676 .
C10 C9 C7 120.4(5) . .
C9 C10 C12 120.5(5) . .
C9 C10 C11 118.8(5) . .
C12 C10 C11 120.7(5) . .
O1 C11 N1 119.3(6) . .
O1 C11 C10 122.6(6) . .
N1 C11 C10 118.1(5) . .
N2 C12 C8 121.2(6) . 3_676
N2 C12 C10 121.4(5) . .
C8 C12 C10 117.5(5) 3_676 .
N2 C13 C14 111.4(3) . .
N2 C13 C14' 113.2(3) . .
C14 C13 C14' 11.35(13) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
C14' C13 H13A 117.5 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
C14' C13 H13B 98.6 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 92.1(3) . .
C19 C14 C13 101.9(2) . .
C15 C14 C13 106.6(2) . .
C19 C14 H14 117.5 . .
C15 C14 H14 117.5 . .
C13 C14 H14 117.5 . .
C14 C15 C16 130.4(3) . .
C14 C15 H15A 104.7 . .
C16 C15 H15A 104.7 . .
C14 C15 H15B 104.7 . .
C16 C15 H15B 104.7 . .
H15A C15 H15B 105.7 . .
C15 C16 C17 88.9(5) . .
C15 C16 H16A 113.8 . .
C17 C16 H16A 113.8 . .
C15 C16 H16B 113.8 . .
C17 C16 H16B 113.8 . .
H16A C16 H16B 111.1 . .
C16 C17 C18 164.9(6) . .
C16 C17 H17A 94.7 . .
C18 C17 H17A 94.7 . .
C16 C17 H17B 94.7 . .
C18 C17 H17B 94.7 . .
H17A C17 H17B 103.2 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 C20 99.8(5) . .
C14 C19 H19A 111.8 . .
C20 C19 H19A 111.8 . .
C14 C19 H19B 111.8 . .
C20 C19 H19B 111.8 . .
H19A C19 H19B 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19' C14' C13 111.2(2) . .
C19' C14' C15' 129.4(3) . .
C13 C14' C15' 112.3(2) . .
C19' C14' H14' 98.8 . .
C13 C14' H14' 98.8 . .
C15' C14' H14' 98.8 . .
C16' C15' C14' 119.5(2) . .
C16' C15' H15C 107.5 . .
C14' C15' H15C 107.4 . .
C16' C15' H15D 107.4 . .
C14' C15' H15D 107.5 . .
H15C C15' H15D 107.0 . .
C17' C16' C15' 116.7(3) . .
C17' C16' H16C 108.1 . .
C15' C16' H16C 108.1 . .
C17' C16' H16D 108.1 . .
C15' C16' H16D 108.1 . .
H16C C16' H16D 107.3 . .
C16' C17' C18' 130.4(9) . .
C16' C17' H17C 104.7 . .
C18' C17' H17C 104.7 . .
C16' C17' H17D 104.7 . .
C18' C17' H17D 104.7 . .
H17C C17' H17D 105.7 . .
C17' C18' H18D 109.5 . .
C17' C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17' C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C14' C19' C20' 116.4(8) . .
C14' C19' H19C 108.2 . .
C20' C19' H19C 108.2 . .
C14' C19' H19D 108.2 . .
C20' C19' H19D 108.2 . .
H19C C19' H19D 107.3 . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C26 N3 C31 124.8(6) . .
C26 N3 C25 118.0(6) . .
C31 N3 C25 117.2(6) . .
C32 N4 C33 124.8(5) . .
C32 N4 H4N 117.6 . .
C33 N4 H4N 117.6 . .
C21 S3 C24 91.4(4) . .
C22 C21 S3 114.1(7) . .
C22 C21 H21A 122.9 . .
S3 C21 H21A 122.9 . .
C21 C22 C23 111.3(8) . .
C21 C22 H22A 124.4 . .
C23 C22 H22A 124.4 . .
C24 C23 C22 110.2(8) . .
C24 C23 H23A 124.9 . .
C22 C23 H23A 124.9 . .
C23 C24 C25 125.5(8) . .
C23 C24 S3 113.0(6) . .
C25 C24 S3 121.2(6) . .
C21' S3' C24' 90.3(10) . .
C22' C21' S3' 111.9(15) . .
C22' C21' H21B 124.0 . .
S3' C21' H21B 124.0 . .
C21' C22' C23' 105.9(16) . .
C21' C22' H22B 127.0 . .
C23' C22' H22B 127.1 . .
C24' C23' C22' 111.4(15) . .
C24' C23' H23B 124.3 . .
C22' C23' H23B 124.3 . .
C23' C24' C25 126.0(17) . .
C23' C24' S3' 111.1(12) . .
C25 C24' S3' 122.8(14) . .
N3 C25 C24 110.7(5) . .
N3 C25 C24' 122.3(12) . .
C24 C25 C24' 11.6(11) . .
N3 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C24' C25 H25A 103.3 . .
N3 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
C24' C25 H25B 103.3 . .
H25A C25 H25B 108.1 . .
O4 C26 N3 113.9(9) . .
O4 C26 C27 130.8(9) . .
N3 C26 C27 115.2(6) . .
O4 C26 S4 10.7(8) . .
N3 C26 S4 124.2(6) . .
C27 C26 S4 120.6(5) . .
C28 C27 C29 120.5(6) . .
C28 C27 C26 118.3(6) . .
C29 C27 C26 121.2(6) . .
C27 C28 C32 122.7(6) . 3_866
C27 C28 H28 118.6 . .
C32 C28 H28 118.6 3_866 .
C27 C29 C30 120.9(6) . .
C27 C29 C29 118.5(7) . 3_866
C30 C29 C29 120.6(7) . 3_866
C32 C30 C29 120.6(6) . .
C32 C30 C31 120.1(6) . .
C29 C30 C31 119.3(6) . .
O3 C31 N3 117.3(6) . .
O3 C31 C30 124.1(7) . .
N3 C31 C30 118.6(6) . .
N4 C32 C30 123.3(6) . .
N4 C32 C28 119.6(6) . 3_866
C30 C32 C28 117.1(6) . 3_866
N4 C33 C34 120.3(5) . .
N4 C33 C34' 106.3(5) . .
C34 C33 C34' 15.4(5) . .
N4 C33 H33A 107.2 . .
C34 C33 H33A 107.2 . .
C34' C33 H33A 120.2 . .
N4 C33 H33B 107.2 . .
C34 C33 H33B 107.2 . .
C34' C33 H33B 108.3 . .
H33A C33 H33B 106.9 . .
C33 C34 C35 107.6(8) . .
C33 C34 C39 105.8(8) . .
C35 C34 C39 114.2(11) . .
C33 C34 H34 109.7 . .
C35 C34 H34 109.7 . .
C39 C34 H34 109.7 . .
C36 C35 C34 134.8(10) . .
C36 C35 H35A 103.5 . .
C34 C35 H35A 103.5 . .
C36 C35 H35B 103.5 . .
C34 C35 H35B 103.5 . .
H35A C35 H35B 105.3 . .
C37 C36 C35 91.5(7) . .
C37 C36 H36A 113.4 . .
C35 C36 H36A 113.4 . .
C37 C36 H36B 113.4 . .
C35 C36 H36B 113.4 . .
H36A C36 H36B 110.7 . .
C36 C37 C38 84.9(13) . .
C36 C37 H37A 114.5 . .
C38 C37 H37A 114.5 . .
C36 C37 H37B 114.5 . .
C38 C37 H37B 114.5 . .
H37A C37 H37B 111.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C34 91.6(8) . .
C40 C39 H39A 113.4 . .
C34 C39 H39A 113.4 . .
C40 C39 H39B 113.4 . .
C34 C39 H39B 113.4 . .
H39A C39 H39B 110.7 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39' C34' C33 106.1(6) . .
C39' C34' C35' 112.4(8) . .
C33 C34' C35' 114.6(7) . .
C39' C34' H34' 107.8 . .
C33 C34' H34' 107.8 . .
C35' C34' H34' 107.8 . .
C36' C35' C34' 118.4(9) . .
C36' C35' H35C 107.7 . .
C34' C35' H35C 107.7 . .
C36' C35' H35D 107.7 . .
C34' C35' H35D 107.7 . .
H35C C35' H35D 107.1 . .
C35' C36' C37' 111.6(9) . .
C35' C36' H36C 109.3 . .
C37' C36' H36C 109.3 . .
C35' C36' H36D 109.3 . .
C37' C36' H36D 109.3 . .
H36C C36' H36D 108.0 . .
C36' C37' C38' 134.5(13) . .
C36' C37' H37C 103.6 . .
C38' C37' H37C 103.6 . .
C36' C37' H37D 103.6 . .
C38' C37' H37D 103.6 . .
H37C C37' H37D 105.3 . .
C37' C38' H38D 109.5 . .
C37' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C40' C39' C34' 115.7(9) . .
C40' C39' H39C 108.4 . .
C34' C39' H39C 108.4 . .
C40' C39' H39D 108.4 . .
C34' C39' H39D 108.4 . .
H39C C39' H39D 107.4 . .
C39' C40' H40D 109.5 . .
C39' C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C39' C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2 C6 1.645(7) .
O2 C6 1.203(11) .
O1 C11 1.241(7) .
N1 C6 1.378(8) .
N1 C11 1.389(8) .
N1 C5 1.491(7) .
N2 C12 1.355(7) .
N2 C13 1.458(5) .
N2 H2N 0.8800 .
S1 C4 1.719(8) .
S1 C1 1.735(8) .
C1 C2 1.400(11) .
C1 H1 0.9500 .
C2 C3 1.417(12) .
C2 H2 0.9500 .
C3 C4 1.410(11) .
C3 H3 0.9500 .
C4 C5 1.509(9) .
S1' C1' 1.707(15) .
S1' C4' 1.712(15) .
C1' C2' 1.418(17) .
C1' H1' 0.9500 .
C2' C3' 1.44(2) .
C2' H2' 0.9500 .
C3' C4' 1.415(17) .
C3' H3' 0.9500 .
C4' C5 1.53(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.467(8) .
C7 C8 1.380(8) .
C7 C9 1.407(8) .
C8 C12 1.407(8) 3_676
C8 H8 0.9500 .
C9 C9 1.401(10) 3_676
C9 C10 1.406(8) .
C10 C12 1.421(8) .
C10 C11 1.477(8) .
C12 C8 1.407(8) 3_676
C13 C14 1.5400(10) .
C13 C14' 1.5400(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.5399(10) .
C14 C15 1.5400(10) .
C14 H14 1.0000 .
C15 C16 1.5400(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.5402(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.5402(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.5400(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C14' C19' 1.5400(10) .
C14' C15' 1.5401(10) .
C14' H14' 1.0000 .
C15' C16' 1.5400(10) .
C15' H15C 0.9900 .
C15' H15D 0.9900 .
C16' C17' 1.5399(10) .
C16' H16C 0.9900 .
C16' H16D 0.9900 .
C17' C18' 1.5400(10) .
C17' H17C 0.9900 .
C17' H17D 0.9900 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' C20' 1.5400(10) .
C19' H19C 0.9900 .
C19' H19D 0.9900 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
S4 C26 1.621(8) .
O4 C26 1.230(12) .
O3 C31 1.246(7) .
N3 C26 1.409(8) .
N3 C31 1.416(9) .
N3 C25 1.480(8) .
N4 C32 1.338(8) .
N4 C33 1.448(6) .
N4 H4N 0.8800 .
S3 C21 1.666(8) .
S3 C24 1.700(8) .
C21 C22 1.343(10) .
C21 H21A 0.9500 .
C22 C23 1.453(13) .
C22 H22A 0.9500 .
C23 C24 1.358(11) .
C23 H23A 0.9500 .
C24 C25 1.503(7) .
S3' C21' 1.689(16) .
S3' C24' 1.692(16) .
C21' C22' 1.351(17) .
C21' H21B 0.9500 .
C22' C23' 1.46(2) .
C22' H22B 0.9500 .
C23' C24' 1.367(17) .
C23' H23B 0.9500 .
C24' C25 1.507(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.473(9) .
C27 C28 1.360(9) .
C27 C29 1.408(9) .
C28 C32 1.460(9) 3_866
C28 H28 0.9500 .
C29 C30 1.426(8) .
C29 C29 1.433(11) 3_866
C30 C32 1.389(9) .
C30 C31 1.428(9) .
C32 C28 1.460(9) 3_866
C33 C34 1.540(5) .
C33 C34' 1.540(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.542(5) .
C34 C39 1.543(5) .
C34 H34 1.0000 .
C35 C36 1.540(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.538(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.539(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.541(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C34' C39' 1.539(5) .
C34' C35' 1.542(5) .
C34' H34' 1.0000 .
C35' C36' 1.537(5) .
C35' H35C 0.9900 .
C35' H35D 0.9900 .
C36' C37' 1.539(5) .
C36' H36C 0.9900 .
C36' H36D 0.9900 .
C37' C38' 1.542(5) .
C37' H37C 0.9900 .
C37' H37D 0.9900 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' C40' 1.539(5) .
C39' H39C 0.9900 .
C39' H39D 0.9900 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N O1 0.88 1.94 2.628(7) 133.5
N4 H4N O3 0.88 1.94 2.611(7) 131.9
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_4
C4 S1 C1 C2 -2.4(7) . .
S1 C1 C2 C3 -4.0(11) . .
C1 C2 C3 C4 10.1(13) . .
C2 C3 C4 C5 179.0(8) . .
C2 C3 C4 S1 -12.0(11) . .
C1 S1 C4 C3 8.2(8) . .
C1 S1 C4 C5 178.7(6) . .
C4' S1' C1' C2' -1(3) . .
S1' C1' C2' C3' 8(3) . .
C1' C2' C3' C4' -12(4) . .
C2' C3' C4' C5 -162(3) . .
C2' C3' C4' S1' 11(4) . .
C1' S1' C4' C3' -6(3) . .
C1' S1' C4' C5 169(2) . .
C6 N1 C5 C4 94.8(7) . .
C11 N1 C5 C4 -79.7(8) . .
C6 N1 C5 C4' 79.9(10) . .
C11 N1 C5 C4' -94.6(10) . .
C3 C4 C5 N1 80.3(11) . .
S1 C4 C5 N1 -88.3(7) . .
C3 C4 C5 C4' 140(5) . .
S1 C4 C5 C4' -29(4) . .
C3' C4' C5 N1 -82(4) . .
S1' C4' C5 N1 104.8(17) . .
C3' C4' C5 C4 153(8) . .
S1' C4' C5 C4 -20(3) . .
C11 N1 C6 O2 175.0(9) . .
C5 N1 C6 O2 1.0(11) . .
C11 N1 C6 C7 -4.5(8) . .
C5 N1 C6 C7 -178.4(5) . .
C11 N1 C6 S2 179.0(5) . .
C5 N1 C6 S2 5.0(8) . .
O2 C6 C7 C8 5.1(13) . .
N1 C6 C7 C8 -175.5(5) . .
S2 C6 C7 C8 1.1(8) . .
O2 C6 C7 C9 -174.2(10) . .
N1 C6 C7 C9 5.2(8) . .
S2 C6 C7 C9 -178.3(5) . .
C9 C7 C8 C12 1.5(8) . 3_676
C6 C7 C8 C12 -177.9(5) . 3_676
C8 C7 C9 C9 0.6(9) . 3_676
C6 C7 C9 C9 179.9(6) . 3_676
C8 C7 C9 C10 177.9(5) . .
C6 C7 C9 C10 -2.8(8) . .
C9 C9 C10 C12 -2.8(9) 3_676 .
C7 C9 C10 C12 179.9(5) . .
C9 C9 C10 C11 176.8(6) 3_676 .
C7 C9 C10 C11 -0.5(8) . .
C6 N1 C11 O1 -179.7(5) . .
C5 N1 C11 O1 -5.6(8) . .
C6 N1 C11 C10 1.4(8) . .
C5 N1 C11 C10 175.5(5) . .
C9 C10 C11 O1 -177.6(5) . .
C12 C10 C11 O1 2.0(9) . .
C9 C10 C11 N1 1.3(8) . .
C12 C10 C11 N1 -179.1(5) . .
C13 N2 C12 C8 0.9(8) . 3_676
C13 N2 C12 C10 -179.8(5) . .
C9 C10 C12 N2 -178.5(5) . .
C11 C10 C12 N2 1.9(9) . .
C9 C10 C12 C8 0.8(8) . 3_676
C11 C10 C12 C8 -178.8(5) . 3_676
C12 N2 C13 C14 175.6(5) . .
C12 N2 C13 C14' -172.3(5) . .
N2 C13 C14 C19 164.9(3) . .
C14' C13 C14 C19 63.4(4) . .
N2 C13 C14 C15 69.1(4) . .
C14' C13 C14 C15 -32.5(4) . .
C19 C14 C15 C16 -37.0(5) . .
C13 C14 C15 C16 66.1(5) . .
C14 C15 C16 C17 -175.5(5) . .
C15 C16 C17 C18 55(4) . .
C15 C14 C19 C20 -175.4(7) . .
C13 C14 C19 C20 77.1(7) . .
N2 C13 C14' C19' -148.1(3) . .
C14 C13 C14' C19' -65.1(4) . .
N2 C13 C14' C15' 58.3(5) . .
C14 C13 C14' C15' 141.4(6) . .
C19' C14' C15' C16' 50.3(7) . .
C13 C14' C15' C16' -162.2(4) . .
C14' C15' C16' C17' 157.3(5) . .
C15' C16' C17' C18' 142.4(10) . .
C13 C14' C19' C20' 50.3(6) . .
C15' C14' C19' C20' -161.9(6) . .
C24 S3 C21 C22 1.9(8) . .
S3 C21 C22 C23 -2.0(12) . .
C21 C22 C23 C24 0.9(13) . .
C22 C23 C24 C25 -174.3(8) . .
C22 C23 C24 S3 0.4(11) . .
C21 S3 C24 C23 -1.3(8) . .
C21 S3 C24 C25 173.7(6) . .
C24' S3' C21' C22' 26(3) . .
S3' C21' C22' C23' -33(4) . .
C21' C22' C23' C24' 25(5) . .
C22' C23' C24' C25 176(3) . .
C22' C23' C24' S3' -6(4) . .
C21' S3' C24' C23' -10(3) . .
C21' S3' C24' C25 167(2) . .
C26 N3 C25 C24 -92.0(8) . .
C31 N3 C25 C24 88.2(7) . .
C26 N3 C25 C24' -92.0(13) . .
C31 N3 C25 C24' 88.2(13) . .
C23 C24 C25 N3 -98.7(10) . .
S3 C24 C25 N3 87.0(7) . .
C23 C24 C25 C24' 81(5) . .
S3 C24 C25 C24' -93(5) . .
C23' C24' C25 N3 109(3) . .
S3' C24' C25 N3 -68(2) . .
C23' C24' C25 C24 109(7) . .
S3' C24' C25 C24 -68(4) . .
C31 N3 C26 O4 178.4(9) . .
C25 N3 C26 O4 -1.4(11) . .
C31 N3 C26 C27 0.3(9) . .
C25 N3 C26 C27 -179.4(5) . .
C31 N3 C26 S4 -178.0(5) . .
C25 N3 C26 S4 2.2(9) . .
O4 C26 C27 C28 1.8(14) . .
N3 C26 C27 C28 179.4(5) . .
S4 C26 C27 C28 -2.2(9) . .
O4 C26 C27 C29 -179.0(11) . .
N3 C26 C27 C29 -1.4(9) . .
S4 C26 C27 C29 177.0(5) . .
C29 C27 C28 C32 0.1(9) . 3_866
C26 C27 C28 C32 179.3(6) . 3_866
C28 C27 C29 C30 -179.8(6) . .
C26 C27 C29 C30 1.0(9) . .
C28 C27 C29 C29 -0.6(10) . 3_866
C26 C27 C29 C29 -179.8(6) . 3_866
C27 C29 C30 C32 179.6(5) . .
C29 C29 C30 C32 0.4(10) 3_866 .
C27 C29 C30 C31 0.6(9) . .
C29 C29 C30 C31 -178.7(6) 3_866 .
C26 N3 C31 O3 -177.8(6) . .
C25 N3 C31 O3 2.0(8) . .
C26 N3 C31 C30 1.1(9) . .
C25 N3 C31 C30 -179.1(5) . .
C32 C30 C31 O3 -1.8(10) . .
C29 C30 C31 O3 177.2(6) . .
C32 C30 C31 N3 179.4(5) . .
C29 C30 C31 N3 -1.6(8) . .
C33 N4 C32 C30 173.8(6) . .
C33 N4 C32 C28 -6.9(10) . 3_866
C29 C30 C32 N4 179.5(6) . .
C31 C30 C32 N4 -1.5(9) . .
C29 C30 C32 C28 0.2(8) . 3_866
C31 C30 C32 C28 179.2(5) . 3_866
C32 N4 C33 C34 172.2(7) . .
C32 N4 C33 C34' 179.2(6) . .
N4 C33 C34 C35 -55.2(12) . .
C34' C33 C34 C35 -81.6(16) . .
N4 C33 C34 C39 -177.8(7) . .
C34' C33 C34 C39 156(2) . .
C33 C34 C35 C36 -74(2) . .
C39 C34 C35 C36 43(2) . .
C34 C35 C36 C37 -171.8(17) . .
C35 C36 C37 C38 64.5(14) . .
C33 C34 C39 C40 -100.1(14) . .
C35 C34 C39 C40 141.7(14) . .
N4 C33 C34' C39' 161.0(9) . .
C34 C33 C34' C39' -42.5(16) . .
N4 C33 C34' C35' -74.3(9) . .
C34 C33 C34' C35' 82.2(19) . .
C39' C34' C35' C36' 59.0(13) . .
C33 C34' C35' C36' -62.3(12) . .
C34' C35' C36' C37' -156.3(10) . .
C35' C36' C37' C38' 55(2) . .
C33 C34' C39' C40' 170.5(12) . .
C35' C34' C39' C40' 44.5(17) . .
