#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:57:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/49/1554988.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_1554988
loop_
_publ_author_name
'Dumitrescu, Dan'
'Dumitru, Florina'
'Legrand, Yves-Marie'
'Petit, Eddy'
'van der Lee, Arie'
'Barboiu, Mihail'
_publ_section_title
;
 New "pyrene box" cages for adaptive guest conformations.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2178
_journal_page_last               2181
_journal_paper_doi               10.1021/acs.orglett.5b00779
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C12 H30 N2), C16 H6 O12 S4, 2(H2 O)'
_chemical_formula_sum            'C40 H69.97 N4 O14 S4'
_chemical_formula_weight         959.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                111.587(16)
_cell_angle_beta                 100.691(16)
_cell_angle_gamma                109.004(13)
_cell_formula_units_Z            2
_cell_length_a                   11.2634(18)
_cell_length_b                   15.966(2)
_cell_length_c                   16.009(4)
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.0640
_cell_measurement_theta_min      1.7110
_cell_volume                     2373.6(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0143
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7806   57.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7806  -57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7806    0.0000 -180.0000 142

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00  -30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7181  143.0000 -150.5527 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -82.00  -28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7181  140.0000   17.8968 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7181 -100.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7806  179.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7806   57.0000  -30.0000 87

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0644345000
_diffrn_orient_matrix_UB_12      -0.0053797000
_diffrn_orient_matrix_UB_13      0.0016443000
_diffrn_orient_matrix_UB_21      -0.0187824000
_diffrn_orient_matrix_UB_22      -0.0027174000
_diffrn_orient_matrix_UB_23      -0.0461010000
_diffrn_orient_matrix_UB_31      -0.0234156000
_diffrn_orient_matrix_UB_32      -0.0526852000
_diffrn_orient_matrix_UB_33      -0.0215188000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30663
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'big plate'
_exptl_crystal_F_000             1027.946
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.0004293
_refine_ls_shift/su_mean         0.0000210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.26 -11.9 -3.27 -4.79 -3.50 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0454
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              -21
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8405
_reflns_number_total             11085
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.52
_oxford_diffrn_Wilson_scale      0.32
_oxford_refine_ls_r_factor_ref   0.0729
_oxford_refine_ls_scale          2.930(4)
_oxford_reflns_number_all        11050
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ol5b00779_si_008.cif
_cod_data_source_block           1
_cod_original_cell_volume        2373.5(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1554988
_cell_oxdiff_length_a            11.2659(5)
_cell_oxdiff_length_b            15.9660(7)
_cell_oxdiff_length_c            16.0025(7)
_cell_oxdiff_angle_alpha         111.674(4)
_cell_oxdiff_angle_beta          100.737(4)
_cell_oxdiff_angle_gamma         109.046(4)
_cell_oxdiff_volume              2369.19(18)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 86.48
_montpellier_reflns_redundancy_maxres 2.77
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38498(7) 0.58966(5) 0.27589(5) 0.0290 1.0000 Uani . . . . .
O2 O 0.2893(2) 0.61873(17) 0.23504(16) 0.0371 1.0000 Uani . . . . .
O3 O 0.3197(3) 0.4919(2) 0.2688(2) 0.0541 1.0000 Uani . . . . .
O4 O 0.4742(3) 0.6659(2) 0.37133(17) 0.0601 1.0000 Uani . . . . .
C5 C 0.4895(3) 0.5824(2) 0.2040(2) 0.0281 1.0000 Uani . . . . .
C6 C 0.4355(3) 0.5252(2) 0.1037(2) 0.0273 1.0000 Uani . . . . .
C7 C 0.5258(3) 0.5280(2) 0.05127(19) 0.0260 1.0000 Uani . . . . .
C8 C 0.6669(3) 0.5872(2) 0.1009(2) 0.0271 1.0000 Uani . . . . .
C9 C 0.7143(3) 0.6413(2) 0.2013(2) 0.0283 1.0000 Uani . . . . .
C10 C 0.6259(3) 0.6386(2) 0.2516(2) 0.0289 1.0000 Uani . . . . .
H101 H 0.6608 0.6829 0.3186 0.0500 1.0000 Uiso R . . . .
S11 S 0.88761(7) 0.72106(6) 0.27044(5) 0.0332 1.0000 Uani . . . . .
O12 O 0.9273(2) 0.79589(18) 0.23834(18) 0.0455 1.0000 Uani . . . . .
O13 O 0.9592(2) 0.6604(2) 0.2489(2) 0.0579 1.0000 Uani . . . . .
O14 O 0.8959(3) 0.7602(3) 0.36894(18) 0.0745 1.0000 Uani . . . . .
C15 C 0.7531(3) 0.5883(2) 0.0451(2) 0.0338 1.0000 Uani . . . . .
C16 C 0.7046(3) 0.5352(2) -0.0511(2) 0.0343 1.0000 Uani . . . . .
H161 H 0.7691 0.5397 -0.0830 0.0500 1.0000 Uiso R . . . .
H151 H 0.8466 0.6213 0.0782 0.0500 1.0000 Uiso R . . . .
S17 S -0.13681(7) 0.19525(5) 0.28891(5) 0.0291 1.0000 Uani . . . . .
O18 O -0.0837(2) 0.27567(18) 0.2661(2) 0.0469 1.0000 Uani . . . . .
O19 O -0.1394(2) 0.2271(2) 0.38528(18) 0.0549 1.0000 Uani . . . . .
O20 O -0.0720(3) 0.12954(19) 0.2677(2) 0.0571 1.0000 Uani . . . . .
C21 C -0.3077(3) 0.1216(2) 0.2101(2) 0.0325 1.0000 Uani . . . . .
C22 C -0.4049(3) 0.1069(2) 0.2520(2) 0.0329 1.0000 Uani . . . . .
C23 C -0.5394(3) 0.0503(3) 0.1953(2) 0.0364 1.0000 Uani . . . . .
S24 S -0.65648(7) 0.03202(6) 0.25565(6) 0.0331 1.0000 Uani . . . . .
O25 O -0.7269(2) -0.07503(18) 0.22061(17) 0.0398 1.0000 Uani . . . . .
O26 O -0.5766(2) 0.08650(19) 0.35742(16) 0.0406 1.0000 Uani . . . . .
O27 O -0.7474(2) 0.07277(19) 0.23004(18) 0.0430 1.0000 Uani . . . . .
C28 C -0.5802(3) 0.0079(3) 0.0948(2) 0.0434 1.0000 Uani . . . . .
C29 C -0.4806(3) 0.0212(3) 0.0508(2) 0.0424 1.0000 Uani . . . . .
C30 C -0.3417(3) 0.0801(3) 0.1103(2) 0.0384 1.0000 Uani . . . . .
C31 C -0.2448(3) 0.0902(3) 0.0623(3) 0.0485 1.0000 Uani . . . . .
C32 C -0.2813(3) 0.0500(3) -0.0329(3) 0.0523 1.0000 Uani . . . . .
H321 H -0.2133 0.0670 -0.0617 0.0500 1.0000 Uiso R . . . .
H311 H -0.1524 0.1334 0.1038 0.0500 1.0000 Uiso R . . . .
H221 H -0.3787 0.1313 0.3205 0.0500 1.0000 Uiso R . . . .
O33 O 0.9385(3) 0.8769(2) 0.56209(18) 0.0537 1.0000 Uani . . . . .
O34 O 0.0653(3) 0.6380(2) 0.4183(2) 0.0613 1.0000 Uani . . . . .
N35 N 0.2410(3) 0.7866(2) 0.2977(2) 0.0377 1.0000 Uani . . . . .
C36 C 0.3004(3) 0.8405(3) 0.4035(3) 0.0387 1.0000 Uani . . . . .
C37 C 0.2600(4) 0.9238(3) 0.4460(3) 0.0405 1.0000 Uani . . . . .
C38 C 0.3056(4) 0.9708(3) 0.5545(3) 0.0402 1.0000 Uani . . . . .
C39 C 0.2707(5) 1.0575(3) 0.5998(4) 0.0598 1.0000 Uani . . . . .
C40 C 0.3054(5) 1.0985(3) 0.7080(3) 0.0590 1.0000 Uani . . . . .
C41 C 0.4534(5) 1.1524(3) 0.7652(4) 0.0686 1.0000 Uani . . . . .
C42 C 0.4848(6) 1.1918(4) 0.8733(5) 0.1058 1.0000 Uani . . . . .
C43 C 0.6402(8) 1.2258(5) 0.9470(5) 0.0507 0.573(6) Uani . . P 1 3
C44 C 0.6209(12) 1.2607(6) 0.9028(5) 0.0593 0.427(6) Uani . . P 1 4
C45 C 0.6570(10) 1.3108(7) 1.0127(6) 0.0497 0.427(6) Uani . . P 1 4
C46 C 0.7286(8) 1.3294(5) 0.9653(5) 0.0584 0.573(6) Uani . . P 1 3
C47 C 0.8029(11) 1.3619(9) 1.0527(8) 0.0612 0.427(6) Uani . . P 1 4
C48 C 0.8832(8) 1.3519(6) 0.9964(6) 0.0655 0.573(6) Uani . . P 1 3
C49 C 0.9485(8) 1.3571(5) 1.0916(6) 0.0599 0.573(6) Uani . . P 1 3
C50 C 0.9652(11) 1.4482(8) 1.1763(8) 0.0473 0.573(6) Uani . . P 1 3
C51 C 1.0090(14) 1.4436(12) 1.1977(12) 0.0493 0.427(6) Uani . . P 1 4
C52 C 0.8607(8) 1.4048(6) 1.1621(7) 0.0438 0.427(6) Uani . . P 1 4
N53 N 1.0572(4) 1.4637(2) 1.2814(3) 0.0635 1.0000 Uani . . . . .
N54 N 0.9862(3) 0.9645(2) 0.2104(2) 0.0382 1.0000 Uani D U . . .
C55 C 0.9005(8) 0.9240(6) 0.1110(5) 0.0586 0.613(6) Uani D U P 1 1
C56 C 0.9406(15) 0.9000(13) 0.1042(9) 0.0759 0.387(6) Uani D U P 1 2
C57 C 0.8059(13) 0.8582(9) 0.0570(9) 0.0678 0.387(6) Uani D U P 1 2
C58 C 0.9084(8) 0.8355(6) 0.0442(6) 0.0655 0.613(6) Uani D U P 1 1
C59 C 0.8217(8) 0.8068(6) -0.0602(4) 0.1197 1.0000 Uani D U . . .
C60 C 0.6782(8) 0.7605(6) -0.0854(5) 0.1046 1.0000 Uani D U . . .
C61 C 0.5993(9) 0.7152(5) -0.1909(5) 0.0683 0.613(6) Uani D U P 1 1
C62 C 0.568(2) 0.7630(13) -0.1132(16) 0.1243 0.387(6) Uani D U P 1 2
C63 C 0.4641(11) 0.6665(7) -0.2277(7) 0.0741 0.613(6) Uani D U P 1 1
C64 C 0.4088(16) 0.6780(10) -0.1967(11) 0.0738 0.387(6) Uani D U P 1 2
C65 C 0.344(2) 0.6271(11) -0.3050(13) 0.1148 0.387(6) Uani D U P 1 2
C66 C 0.3994(9) 0.6184(6) -0.3381(7) 0.0722 0.613(6) Uani D U P 1 1
C67 C 0.2581(8) 0.5527(6) -0.3751(6) 0.1239 1.0000 Uani D U . . .
C68 C 0.2106(8) 0.5016(5) -0.4811(6) 0.1254 1.0000 Uani D U . . .
C69 C 0.2594(8) 0.4442(6) -0.5414(6) 0.1079 1.0000 Uani D U . . .
C70 C 0.2538(7) 0.3692(6) -0.5153(6) 0.0638 0.613(6) Uani D U P 1 1
C71 C 0.3074(17) 0.3711(8) -0.5658(10) 0.1033 0.387(6) Uani D U P 1 2
C72 C 0.3085(8) 0.2950(5) -0.5775(5) 0.0539 0.613(6) Uani D U P 1 1
C73 C 0.3557(12) 0.2895(9) -0.6067(8) 0.0612 0.387(6) Uani D U P 1 2
N74 N 0.3260(3) 0.2242(2) -0.5485(2) 0.0537 1.0000 Uani D U . . .
H8 H 0.2654 0.7400 0.2752 0.0500 1.0000 Uiso R . . . .
H9 H 0.3944 0.8645 0.4200 0.0500 1.0000 Uiso R . . . .
H16 H 0.2576 0.8259 0.2777 0.0500 1.0000 Uiso R . . . .
H17 H 0.2769 0.7959 0.4289 0.0500 1.0000 Uiso R . . . .
H22 H 0.3971 0.9895 0.5780 0.0500 1.0000 Uiso R . . . .
H28 H 0.2557 0.9218 0.5738 0.0500 1.0000 Uiso R . . . .
H30 H 0.1718 0.7619 0.2868 0.0500 1.0000 Uiso R . . . .
H34 H 0.5003 1.1113 0.7417 0.0800 1.0000 Uiso R . . . .
H35 H 0.3023 1.1029 0.5824 0.0500 1.0000 Uiso R . . . .
H37 H 0.4926 1.2080 0.7465 0.0800 1.0000 Uiso R . . . .
H39 H 0.9382 0.8516 0.5015 0.0500 1.0000 Uiso R . . . .
H40 H 0.0887 0.6716 0.4799 0.0500 1.0000 Uiso R . . . .
H43 H 0.1759 1.0350 0.5778 0.0500 1.0000 Uiso R . . . .
H44 H 0.9815 0.8637 0.5956 0.0500 1.0000 Uiso R . . . .
H59 H 0.0243 0.6708 0.4066 0.0500 1.0000 Uiso R . . . .
H621 H 0.5907 0.8137 -0.1329 0.1408 0.387(6) Uiso R . P 1 2
H622 H 0.5505 0.7872 -0.0551 0.1408 0.387(6) Uiso R . P 1 2
H641 H 0.3553 0.7112 -0.1763 0.0853 0.387(6) Uiso R . P 1 2
H642 H 0.3902 0.6231 -0.1828 0.0853 0.387(6) Uiso R . P 1 2
H651 H 0.3253 0.6781 -0.3134 0.1310 0.387(6) Uiso R . P 1 2
H652 H 0.4190 0.6249 -0.3225 0.1310 0.387(6) Uiso R . P 1 2
H571 H 0.7740 0.9080 0.0663 0.0836 0.387(6) Uiso R . P 1 2
H572 H 0.7531 0.8095 0.0718 0.0836 0.387(6) Uiso R . P 1 2
H561 H 0.9862 0.9373 0.0762 0.1010 0.387(6) Uiso R . P 1 2
H562 H 0.9632 0.8457 0.0951 0.1010 0.387(6) Uiso R . P 1 2
H551 H 0.9278 0.9742 0.0911 0.0791 0.613(6) Uiso R . P 1 1
H552 H 0.8102 0.9067 0.1081 0.0791 0.613(6) Uiso R . P 1 1
H611 H 0.6239 0.7680 -0.2078 0.0851 0.613(6) Uiso R . P 1 1
H612 H 0.6299 0.6679 -0.2230 0.0851 0.613(6) Uiso R . P 1 1
H631 H 0.4305 0.7136 -0.2007 0.0935 0.613(6) Uiso R . P 1 1
H632 H 0.4363 0.6151 -0.2093 0.0935 0.613(6) Uiso R . P 1 1
H661 H 0.4140 0.6703 -0.3563 0.0878 0.613(6) Uiso R . P 1 1
H662 H 0.4430 0.5793 -0.3656 0.0878 0.613(6) Uiso R . P 1 1
H701 H 0.1636 0.3307 -0.5246 0.0785 0.613(6) Uiso R . P 1 1
H702 H 0.3068 0.3992 -0.4496 0.0785 0.613(6) Uiso R . P 1 1
H721 H 0.3931 0.3359 -0.5755 0.0681 0.613(6) Uiso R . P 1 1
H722 H 0.2475 0.2590 -0.6416 0.0681 0.613(6) Uiso R . P 1 1
H711 H 0.3954 0.4190 -0.5233 0.1165 0.387(6) Uiso R . P 1 2
H712 H 0.2621 0.3393 -0.5338 0.1165 0.387(6) Uiso R . P 1 2
H731 H 0.3074 0.2492 -0.6735 0.0732 0.387(6) Uiso R . P 1 2
H732 H 0.4488 0.3185 -0.5961 0.0732 0.387(6) Uiso R . P 1 2
H441 H 0.6282 1.3077 0.8788 0.0741 0.427(6) Uiso R . P 1 4
H442 H 0.6752 1.2279 0.8837 0.0741 0.427(6) Uiso R . P 1 4
H451 H 0.6201 1.3575 1.0317 0.0581 0.427(6) Uiso R . P 1 4
H452 H 0.6236 1.2617 1.0330 0.0581 0.427(6) Uiso R . P 1 4
H471 H 0.8330 1.4148 1.0365 0.0679 0.427(6) Uiso R . P 1 4
H472 H 0.8374 1.3154 1.0258 0.0679 0.427(6) Uiso R . P 1 4
H521 H 0.8368 1.4577 1.1902 0.0495 0.427(6) Uiso R . P 1 4
H522 H 0.8229 1.3541 1.1796 0.0495 0.427(6) Uiso R . P 1 4
H511 H 1.0456 1.5028 1.1916 0.0511 0.427(6) Uiso R . P 1 4
H512 H 1.0317 1.3946 1.1582 0.0511 0.427(6) Uiso R . P 1 4
H431 H 0.6360 1.2259 1.0058 0.0615 0.573(6) Uiso R . P 1 3
H432 H 0.6749 1.1805 0.9173 0.0615 0.573(6) Uiso R . P 1 3
H461 H 0.7159 1.3769 1.0153 0.0703 0.573(6) Uiso R . P 1 3
H462 H 0.7040 1.3354 0.9085 0.0703 0.573(6) Uiso R . P 1 3
H481 H 0.9325 1.4141 0.9987 0.0793 0.573(6) Uiso R . P 1 3
H482 H 0.8916 1.3002 0.9477 0.0793 0.573(6) Uiso R . P 1 3
H491 H 1.0342 1.3581 1.0954 0.0743 0.573(6) Uiso R . P 1 3
H492 H 0.8935 1.2997 1.0949 0.0743 0.573(6) Uiso R . P 1 3
H501 H 1.0087 1.5050 1.1680 0.0654 0.573(6) Uiso R . P 1 3
H502 H 0.8791 1.4425 1.1779 0.0654 0.573(6) Uiso R . P 1 3
H681 H 0.2195 0.5540 -0.4979 0.1448 1.0000 Uiso R . . . .
H682 H 0.1184 0.4588 -0.5009 0.1448 1.0000 Uiso R . . . .
H581 H 0.9989 0.8496 0.0491 0.0825 0.613(6) Uiso R . P 1 1
H582 H 0.8728 0.7819 0.0585 0.0825 0.613(6) Uiso R . P 1 1
H421 H 0.4303 1.2232 0.8952 0.1310 0.427(6) Uiso R . P 1 4
H422 H 0.4766 1.1410 0.8924 0.1310 0.427(6) Uiso R . P 1 4
H423 H 0.4674 1.2490 0.8948 0.1310 0.573(6) Uiso R . P 1 3
H424 H 0.4235 1.1409 0.8817 0.1310 0.573(6) Uiso R . P 1 3
H531 H 1.0655 1.5222 1.3324 0.0768 0.573(6) Uiso R . P 1 3
H532 H 1.1437 1.4699 1.2804 0.0768 0.573(6) Uiso R . P 1 3
H533 H 1.0141 1.4074 1.2904 0.0768 0.573(6) Uiso R . P 1 3
H534 H 1.1515 1.4878 1.2972 0.0768 0.427(6) Uiso R . P 1 4
H535 H 1.0371 1.5134 1.3225 0.0768 0.427(6) Uiso R . P 1 4
H536 H 1.0232 1.4052 1.2891 0.0768 0.427(6) Uiso R . P 1 4
H591 H 0.8456 0.8663 -0.0667 0.1433 0.613(6) Uiso R . P 1 1
H592 H 0.8447 0.7615 -0.1044 0.1433 0.613(6) Uiso R . P 1 1
H593 H 0.8565 0.8524 -0.0841 0.1433 0.387(6) Uiso R . P 1 2
H594 H 0.8644 0.7634 -0.0692 0.1433 0.387(6) Uiso R . P 1 2
H601 H 0.6522 0.8101 -0.0514 0.1237 0.613(6) Uiso R . P 1 1
H602 H 0.6553 0.7093 -0.0663 0.1237 0.613(6) Uiso R . P 1 1
H603 H 0.6583 0.6963 -0.1337 0.1237 0.387(6) Uiso R . P 1 2
H604 H 0.6745 0.7570 -0.0279 0.1237 0.3600 Uiso R . . . .
H691 H 0.2050 0.4158 -0.6065 0.1226 0.613(6) Uiso R . P 1 1
H692 H 0.3490 0.4838 -0.5325 0.1226 0.613(6) Uiso R . P 1 1
H693 H 0.3296 0.4967 -0.5419 0.1226 0.387(6) Uiso R . P 1 2
H694 H 0.1854 0.4124 -0.5993 0.1226 0.387(6) Uiso R . P 1 2
H671 H 0.2118 0.5921 -0.3545 0.1384 0.613(6) Uiso R . P 1 1
H672 H 0.2410 0.5042 -0.3525 0.1384 0.613(6) Uiso R . P 1 1
H673 H 0.1814 0.5612 -0.3652 0.1384 0.387(6) Uiso R . P 1 2
H674 H 0.2640 0.5008 -0.3614 0.1384 0.387(6) Uiso R . P 1 2
H541 H 0.9767 1.0216 0.2495 0.0468 0.613(6) Uiso R . P 1 1
H542 H 1.0771 0.9828 0.2147 0.0468 0.613(6) Uiso R . P 1 1
H543 H 0.9595 0.9153 0.2316 0.0468 0.613(6) Uiso R . P 1 1
H544 H 1.0802 0.9884 0.2384 0.0468 0.387(6) Uiso R . P 1 2
H545 H 0.9646 1.0194 0.2203 0.0468 0.387(6) Uiso R . P 1 2
H546 H 0.9416 0.9278 0.2392 0.0468 0.387(6) Uiso R . P 1 2
H741 H 0.3591 0.1855 -0.5901 0.0661 0.613(6) Uiso R . P 1 1
H742 H 0.3879 0.2584 -0.4848 0.0661 0.613(6) Uiso R . P 1 1
H743 H 0.2423 0.1815 -0.5510 0.0661 0.613(6) Uiso R . P 1 1
H744 H 0.3531 0.1720 -0.5713 0.0661 0.387(6) Uiso R . P 1 2
H745 H 0.2328 0.1963 -0.5593 0.0661 0.387(6) Uiso R . P 1 2
H746 H 0.3742 0.2657 -0.4819 0.0661 0.387(6) Uiso R . P 1 2
H61 H 0.2669 1.1439 0.7286 0.0699 1.0000 Uiso R . . . .
H12 H 0.2672 1.0442 0.7209 0.0699 1.0000 Uiso R . . . .
H26 H 0.2987 0.9739 0.4280 0.0486 1.0000 Uiso R . . . .
H27 H 0.1652 0.8976 0.4212 0.0486 1.0000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.64 4.8 69.14 0.017 99.7 99.73
1 1.64 1.31 3.8 26.36 0.032 100.0 99.86
2 1.31 1.14 3.3 20.27 0.037 100.0 99.91
3 1.14 1.04 2.9 12.75 0.051 100.0 99.93
4 1.04 0.96 2.7 9.21 0.070 100.0 99.95
5 0.96 0.91 2.5 7.06 0.087 100.0 99.95
6 0.91 0.86 2.3 5.35 0.111 100.0 99.96
7 0.86 0.82 2.1 5.02 0.121 100.0 99.97
8 0.82 0.79 2.0 4.09 0.145 96.4 99.56
9 0.79 0.73 1.3 2.44 0.207 39.7 86.48
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . S1 O3 . 111.44(16) yes
O2 . S1 O4 . 111.95(17) yes
O3 . S1 O4 . 114.12(19) yes
O2 . S1 C5 . 105.84(14) yes
O3 . S1 C5 . 107.57(14) yes
O4 . S1 C5 . 105.27(14) yes
S1 . C5 C6 . 121.8(2) yes
S1 . C5 C10 . 116.8(2) yes
C6 . C5 C10 . 121.4(2) yes
C16 2_665 C6 C5 . 123.6(2) yes
C16 2_665 C6 C7 . 118.2(2) yes
C5 . C6 C7 . 118.2(2) yes
C7 2_665 C7 C6 . 119.7(3) yes
C7 2_665 C7 C8 . 120.1(3) yes
C6 . C7 C8 . 120.1(2) yes
C7 . C8 C9 . 118.7(2) yes
C7 . C8 C15 . 118.0(2) yes
C9 . C8 C15 . 123.2(2) yes
C8 . C9 C10 . 120.8(3) yes
C8 . C9 S11 . 122.6(2) yes
C10 . C9 S11 . 116.5(2) yes
C9 . C10 C5 . 120.8(3) yes
C9 . C10 H101 . 118.0 no
C5 . C10 H101 . 120.7 no
C9 . S11 O12 . 106.42(15) yes
C9 . S11 O13 . 107.04(15) yes
O12 . S11 O13 . 110.26(17) yes
C9 . S11 O14 . 105.89(14) yes
O12 . S11 O14 . 114.1(2) yes
O13 . S11 O14 . 112.6(2) yes
C8 . C15 C16 . 121.8(3) yes
C8 . C15 H151 . 117.9 no
C16 . C15 H151 . 119.8 no
C6 2_665 C16 C15 . 122.1(2) yes
C6 2_665 C16 H161 . 121.3 no
C15 . C16 H161 . 116.6 no
O18 . S17 O19 . 114.12(17) yes
O18 . S17 O20 . 112.17(17) yes
O19 . S17 O20 . 111.43(19) yes
O18 . S17 C21 . 106.21(14) yes
O19 . S17 C21 . 106.41(15) yes
O20 . S17 C21 . 105.83(15) yes
S17 . C21 C22 . 117.2(2) yes
S17 . C21 C30 . 121.5(2) yes
C22 . C21 C30 . 121.4(3) yes
C21 . C22 C23 . 120.3(3) yes
C21 . C22 H221 . 119.8 no
C23 . C22 H221 . 119.7 no
C22 . C23 S24 . 117.0(2) yes
C22 . C23 C28 . 121.1(3) yes
S24 . C23 C28 . 121.9(2) yes
C23 . S24 O25 . 106.70(16) yes
C23 . S24 O26 . 105.50(14) yes
O25 . S24 O26 . 113.71(14) yes
C23 . S24 O27 . 106.93(14) yes
O25 . S24 O27 . 111.12(15) yes
O26 . S24 O27 . 112.31(16) yes
C32 2_455 C28 C23 . 123.2(3) yes
C32 2_455 C28 C29 . 117.7(3) yes
C23 . C28 C29 . 119.1(3) yes
C28 . C29 C29 2_455 120.1(3) yes
C28 . C29 C30 . 119.2(3) yes
C29 2_455 C29 C30 . 120.6(3) yes
C29 . C30 C21 . 118.9(3) yes
C29 . C30 C31 . 117.1(3) yes
C21 . C30 C31 . 124.0(3) yes
C30 . C31 C32 . 122.1(3) yes
C30 . C31 H311 . 115.7 no
C32 . C31 H311 . 121.9 no
C28 2_455 C32 C31 . 122.2(3) yes
C28 2_455 C32 H321 . 118.3 no
C31 . C32 H321 . 119.0 no
H39 . O33 H44 . 113.4 no
H40 . O34 H59 . 93.8 no
C36 . N35 H8 . 110.6 no
C36 . N35 H16 . 108.7 no
H8 . N35 H16 . 115.1 no
C36 . N35 H30 . 106.0 no
H8 . N35 H30 . 104.9 no
H16 . N35 H30 . 111.2 no
N35 . C36 C37 . 112.1(3) yes
N35 . C36 H9 . 107.3 no
C37 . C36 H9 . 111.8 no
N35 . C36 H17 . 110.1 no
C37 . C36 H17 . 110.6 no
H9 . C36 H17 . 104.6 no
C36 . C37 C38 . 112.5(3) yes
C36 . C37 H26 . 108.7 no
C38 . C37 H26 . 108.7 no
C36 . C37 H27 . 108.7 no
C38 . C37 H27 . 108.7 no
H26 . C37 H27 . 109.5 no
C37 . C38 C39 . 113.8(3) yes
C37 . C38 H22 . 108.3 no
C39 . C38 H22 . 111.9 no
C37 . C38 H28 . 109.3 no
C39 . C38 H28 . 102.9 no
H22 . C38 H28 . 110.6 no
C38 . C39 C40 . 113.7(3) yes
C38 . C39 H35 . 111.0 no
C40 . C39 H35 . 113.6 no
C38 . C39 H43 . 109.9 no
C40 . C39 H43 . 102.3 no
H35 . C39 H43 . 105.7 no
C39 . C40 C41 . 114.8(3) yes
C39 . C40 H61 . 108.1 no
C41 . C40 H61 . 108.1 no
C39 . C40 H12 . 108.1 no
C41 . C40 H12 . 108.2 no
H61 . C40 H12 . 109.5 no
C40 . C41 C42 . 113.5(4) yes
C40 . C41 H34 . 111.6 no
C42 . C41 H34 . 111.4 no
C40 . C41 H37 . 106.2 no
C42 . C41 H37 . 112.9 no
H34 . C41 H37 . 100.5 no
C41 . C42 C43 . 120.6(4) yes
C41 . C42 H423 . 106.6 no
C43 . C42 H423 . 106.5 no
C41 . C42 H424 . 106.4 no
C43 . C42 H424 . 107.0 no
H423 . C42 H424 . 109.5 no
C41 . C42 C44 . 97.3(5) yes
C41 . C42 H421 . 112.1 no
C44 . C42 H421 . 112.9 no
C41 . C42 H422 . 112.4 no
C44 . C42 H422 . 112.3 no
H421 . C42 H422 . 109.5 no
C42 . C43 C46 . 107.6(6) yes
C42 . C43 H431 . 110.0 no
C46 . C43 H431 . 109.9 no
C42 . C43 H432 . 109.9 no
C46 . C43 H432 . 109.9 no
H431 . C43 H432 . 109.5 no
C42 . C44 C45 . 100.5(7) yes
C42 . C44 H441 . 111.4 no
C45 . C44 H441 . 111.4 no
C42 . C44 H442 . 112.0 no
C45 . C44 H442 . 111.9 no
H441 . C44 H442 . 109.5 no
C44 . C45 C47 . 105.7(9) yes
C44 . C45 H451 . 110.4 no
C47 . C45 H451 . 110.2 no
C44 . C45 H452 . 110.1 no
C47 . C45 H452 . 111.0 no
H451 . C45 H452 . 109.5 no
C43 . C46 C48 . 111.7(7) yes
C43 . C46 H461 . 109.1 no
C48 . C46 H461 . 108.4 no
C43 . C46 H462 . 108.8 no
C48 . C46 H462 . 109.3 no
H461 . C46 H462 . 109.5 no
C45 . C47 C52 . 114.0(8) yes
C45 . C47 H471 . 109.2 no
C52 . C47 H471 . 108.6 no
C45 . C47 H472 . 108.6 no
C52 . C47 H472 . 106.9 no
H471 . C47 H472 . 109.5 no
C46 . C48 C49 . 118.5(6) yes
C46 . C48 H481 . 107.8 no
C49 . C48 H481 . 107.1 no
C46 . C48 H482 . 106.6 no
C49 . C48 H482 . 107.1 no
H481 . C48 H482 . 109.5 no
C48 . C49 C50 . 112.4(7) yes
C48 . C49 H491 . 109.4 no
C50 . C49 H491 . 108.6 no
C48 . C49 H492 . 108.7 no
C50 . C49 H492 . 108.2 no
H491 . C49 H492 . 109.5 no
C49 . C50 N53 . 112.8(7) yes
C49 . C50 H501 . 108.1 no
N53 . C50 H501 . 108.7 no
C49 . C50 H502 . 108.7 no
N53 . C50 H502 . 109.0 no
H501 . C50 H502 . 109.5 no
C52 . C51 N53 . 114.0(13) yes
C52 . C51 H511 . 107.8 no
N53 . C51 H511 . 108.1 no
C52 . C51 H512 . 107.9 no
N53 . C51 H512 . 109.5 no
H511 . C51 H512 . 109.5 no
C47 . C52 C51 . 111.9(9) yes
C47 . C52 H521 . 107.8 no
C51 . C52 H521 . 109.2 no
C47 . C52 H522 . 109.3 no
C51 . C52 H522 . 109.2 no
H521 . C52 H522 . 109.5 no
C50 . N53 H531 . 109.7 no
C50 . N53 H532 . 109.5 no
H531 . N53 H532 . 109.5 no
C50 . N53 H533 . 109.2 no
H531 . N53 H533 . 109.5 no
H532 . N53 H533 . 109.5 no
C51 . N53 H534 . 107.6 no
C51 . N53 H535 . 111.1 no
H534 . N53 H535 . 109.5 no
C51 . N53 H536 . 109.7 no
H534 . N53 H536 . 109.5 no
H535 . N53 H536 . 109.5 no
C55 . N54 H541 . 109.1 no
C55 . N54 H542 . 110.0 no
H541 . N54 H542 . 109.5 no
C55 . N54 H543 . 109.3 no
H541 . N54 H543 . 109.5 no
H542 . N54 H543 . 109.5 no
C56 . N54 H544 . 110.3 no
C56 . N54 H545 . 107.7 no
H544 . N54 H545 . 109.5 no
C56 . N54 H546 . 110.4 no
H544 . N54 H546 . 109.5 no
H545 . N54 H546 . 109.5 no
N54 . C55 C58 . 113.5(7) yes
N54 . C55 H551 . 108.2 no
C58 . C55 H551 . 108.0 no
N54 . C55 H552 . 108.9 no
C58 . C55 H552 . 108.6 no
H551 . C55 H552 . 109.5 no
N54 . C56 C57 . 115.3(10) yes
N54 . C56 H561 . 109.6 no
C57 . C56 H561 . 109.4 no
N54 . C56 H562 . 107.0 no
C57 . C56 H562 . 105.8 no
H561 . C56 H562 . 109.5 no
C56 . C57 C59 . 93.2(9) yes
C56 . C57 H571 . 111.1 no
C59 . C57 H571 . 112.9 no
C56 . C57 H572 . 115.3 no
C59 . C57 H572 . 114.1 no
H571 . C57 H572 . 109.5 no
C55 . C58 C59 . 107.5(7) yes
C55 . C58 H581 . 110.2 no
C59 . C58 H581 . 110.5 no
C55 . C58 H582 . 109.6 no
C59 . C58 H582 . 109.5 no
H581 . C58 H582 . 109.5 no
C58 . C59 C60 . 116.5(7) yes
C58 . C59 H591 . 107.4 no
C60 . C59 H591 . 108.3 no
C58 . C59 H592 . 107.7 no
C60 . C59 H592 . 107.4 no
H591 . C59 H592 . 109.5 no
C57 . C59 C60 . 79.1(6) yes
C57 . C59 H593 . 117.1 no
C60 . C59 H593 . 117.0 no
C57 . C59 H594 . 115.5 no
C60 . C59 H594 . 116.2 no
H593 . C59 H594 . 109.5 no
C59 . C60 C61 . 114.8(7) yes
C59 . C60 H601 . 107.9 no
C61 . C60 H601 . 107.6 no
C59 . C60 H602 . 108.7 no
C61 . C60 H602 . 108.3 no
H601 . C60 H602 . 109.5 no
C59 . C60 H604 . 99.0 no
C61 . C60 H604 . 143.4 no
H601 . C60 H604 . 72.6 no
H602 . C60 H604 . 43.8 no
C59 . C60 C62 . 147.8(13) yes
C59 . C60 H603 . 99.5 no
C62 . C60 H603 . 98.9 no
C59 . C60 H604 . 99.0 no
C62 . C60 H604 . 99.4 no
H603 . C60 H604 . 109.5 no
C60 . C61 C63 . 122.9(8) yes
C60 . C61 H611 . 106.3 no
C63 . C61 H611 . 106.8 no
C60 . C61 H612 . 105.6 no
C63 . C61 H612 . 105.4 no
H611 . C61 H612 . 109.5 no
C60 . C62 C64 . 136.2(13) yes
C60 . C62 H621 . 102.6 no
C64 . C62 H621 . 102.4 no
C60 . C62 H622 . 102.0 no
C64 . C62 H622 . 102.8 no
H621 . C62 H622 . 109.5 no
C61 . C63 C66 . 116.3(7) yes
C61 . C63 H631 . 107.2 no
C66 . C63 H631 . 107.2 no
C61 . C63 H632 . 108.6 no
C66 . C63 H632 . 107.8 no
H631 . C63 H632 . 109.5 no
C62 . C64 C65 . 136.4(13) yes
C62 . C64 H641 . 102.1 no
C65 . C64 H641 . 102.1 no
C62 . C64 H642 . 102.8 no
C65 . C64 H642 . 102.5 no
H641 . C64 H642 . 109.5 no
C64 . C65 C67 . 145.8(15) yes
C64 . C65 H651 . 100.2 no
C67 . C65 H651 . 101.6 no
C64 . C65 H652 . 99.4 no
C67 . C65 H652 . 97.7 no
H651 . C65 H652 . 109.5 no
C63 . C66 C67 . 114.0(8) yes
C63 . C66 H661 . 108.5 no
C67 . C66 H661 . 110.2 no
C63 . C66 H662 . 107.5 no
C67 . C66 H662 . 107.1 no
H661 . C66 H662 . 109.5 no
C66 . C67 C68 . 109.5(7) yes
C66 . C67 H671 . 108.1 no
C68 . C67 H671 . 109.2 no
C66 . C67 H672 . 111.1 no
C68 . C67 H672 . 109.4 no
H671 . C67 H672 . 109.5 no
C65 . C67 C68 . 143.0(11) yes
C65 . C67 H673 . 98.7 no
C68 . C67 H673 . 100.1 no
C65 . C67 H674 . 102.3 no
C68 . C67 H674 . 101.0 no
H673 . C67 H674 . 109.5 no
C67 . C68 C69 . 128.7(8) yes
C67 . C68 H681 . 104.0 no
C69 . C68 H681 . 104.0 no
C67 . C68 H682 . 105.5 no
C69 . C68 H682 . 104.4 no
H681 . C68 H682 . 109.5 no
C68 . C69 C70 . 105.4(7) yes
C68 . C69 H691 . 110.6 no
C70 . C69 H691 . 110.2 no
C68 . C69 H692 . 110.6 no
C70 . C69 H692 . 110.6 no
H691 . C69 H692 . 109.5 no
C68 . C69 C71 . 150.8(9) yes
C68 . C69 H693 . 98.6 no
C71 . C69 H693 . 99.4 no
C68 . C69 H694 . 98.5 no
C71 . C69 H694 . 96.9 no
H693 . C69 H694 . 109.5 no
C69 . C70 C72 . 112.5(6) yes
C69 . C70 H701 . 109.2 no
C72 . C70 H701 . 108.2 no
C69 . C70 H702 . 108.8 no
C72 . C70 H702 . 108.6 no
H701 . C70 H702 . 109.5 no
C69 . C71 C73 . 172.1(12) yes
C69 . C71 H711 . 91.1 no
C73 . C71 H711 . 92.2 no
C69 . C71 H712 . 93.0 no
C73 . C71 H712 . 92.7 no
H711 . C71 H712 . 109.5 no
C70 . C72 N74 . 117.7(6) yes
C70 . C72 H721 . 106.8 no
N74 . C72 H721 . 107.5 no
C70 . C72 H722 . 107.5 no
N74 . C72 H722 . 107.7 no
H721 . C72 H722 . 109.5 no
C71 . C73 N74 . 105.4(8) yes
C71 . C73 H731 . 110.0 no
N74 . C73 H731 . 111.1 no
C71 . C73 H732 . 110.8 no
N74 . C73 H732 . 110.0 no
H731 . C73 H732 . 109.5 no
C72 . N74 H741 . 109.9 no
C72 . N74 H742 . 109.3 no
H741 . N74 H742 . 109.5 no
C72 . N74 H743 . 109.1 no
H741 . N74 H743 . 109.5 no
H742 . N74 H743 . 109.5 no
C73 . N74 H744 . 109.2 no
C73 . N74 H745 . 109.1 no
H744 . N74 H745 . 109.5 no
C73 . N74 H746 . 110.1 no
H744 . N74 H746 . 109.5 no
H745 . N74 H746 . 109.5 no
C60 . H602 H604 . 68.1 no
H602 . H604 C60 . 68.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.447(2) yes
S1 O3 . 1.443(3) yes
S1 O4 . 1.446(3) yes
S1 C5 . 1.793(3) yes
C5 C6 . 1.407(4) yes
C5 C10 . 1.382(4) yes
C6 C16 2_665 1.431(4) yes
C6 C7 . 1.434(3) yes
C7 C7 2_665 1.435(5) yes
C7 C8 . 1.432(4) yes
C8 C9 . 1.404(4) yes
C8 C15 . 1.436(4) yes
C9 C10 . 1.392(4) yes
C9 S11 . 1.789(3) yes
C10 H101 . 0.953 no
S11 O12 . 1.442(3) yes
S11 O13 . 1.440(3) yes
S11 O14 . 1.438(3) yes
C15 C16 . 1.347(4) yes
C15 H151 . 0.945 no
C16 H161 . 0.962 no
S17 O18 . 1.437(2) yes
S17 O19 . 1.445(3) yes
S17 O20 . 1.441(3) yes
S17 C21 . 1.792(3) yes
C21 C22 . 1.387(4) yes
C21 C30 . 1.402(4) yes
C22 C23 . 1.389(4) yes
C22 H221 . 0.965 no
C23 S24 . 1.786(3) yes
C23 C28 . 1.407(4) yes
S24 O25 . 1.453(3) yes
S24 O26 . 1.457(2) yes
S24 O27 . 1.454(2) yes
C28 C32 2_455 1.444(4) yes
C28 C29 . 1.431(4) yes
C29 C29 2_455 1.423(6) yes
C29 C30 . 1.438(4) yes
C30 C31 . 1.448(4) yes
C31 C32 . 1.334(5) yes
C31 H311 . 0.969 no
C32 H321 . 0.980 no
O33 H39 . 0.901 no
O33 H44 . 0.787 no
O34 H40 . 0.867 no
O34 H59 . 0.849 no
N35 C36 . 1.480(4) yes
N35 H8 . 0.856 no
N35 H16 . 0.790 no
N35 H30 . 0.702 no
C36 C37 . 1.511(5) yes
C36 H9 . 0.946 no
C36 H17 . 0.934 no
C37 C38 . 1.518(5) yes
C37 H26 . 0.950 no
C37 H27 . 0.950 no
C38 C39 . 1.523(5) yes
C38 H22 . 0.931 no
C38 H28 . 0.989 no
C39 C40 . 1.525(6) yes
C39 H35 . 0.865 no
C39 H43 . 0.954 no
C40 C41 . 1.509(7) yes
C40 H61 . 0.950 no
C40 H12 . 0.950 no
C41 C42 . 1.531(8) yes
C41 H34 . 0.985 no
C41 H37 . 1.031 no
C42 C43 . 1.702(10) yes
C42 H423 . 0.950 no
C42 H424 . 0.950 no
C42 C44 . 1.426(12) yes
C42 H421 . 0.950 no
C42 H422 . 0.950 no
C43 C46 . 1.508(10) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 C45 . 1.545(11) yes
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C45 C47 . 1.459(14) yes
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C46 C48 . 1.596(12) yes
C46 H461 . 0.950 no
C46 H462 . 0.950 no
C47 C52 . 1.537(14) yes
C47 H471 . 0.950 no
C47 H472 . 0.950 no
C48 C49 . 1.523(12) yes
C48 H481 . 0.950 no
C48 H482 . 0.950 no
C49 C50 . 1.506(12) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C50 N53 . 1.687(11) yes
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C51 C52 . 1.487(14) yes
C51 N53 . 1.222(15) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C52 H521 . 0.950 no
C52 H522 . 0.950 no
N53 H531 . 0.950 no
N53 H532 . 0.950 no
N53 H533 . 0.950 no
N53 H534 . 0.950 no
N53 H535 . 0.950 no
N53 H536 . 0.950 no
N54 C55 . 1.466(8) yes
N54 H541 . 0.950 no
N54 H542 . 0.950 no
N54 H543 . 0.950 no
N54 C56 . 1.503(13) yes
N54 H544 . 0.950 no
N54 H545 . 0.950 no
N54 H546 . 0.950 no
C55 C58 . 1.467(11) yes
C55 H551 . 0.950 no
C55 H552 . 0.950 no
C56 C57 . 1.364(18) yes
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C57 C59 . 1.819(15) yes
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C58 C59 . 1.581(10) yes
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C59 C60 . 1.443(10) yes
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C59 C60 . 1.443(10) yes
C59 H593 . 0.950 no
C59 H594 . 0.950 no
C60 C61 . 1.515(9) yes
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C60 H604 . 0.950 no
C60 C62 . 1.26(2) yes
C60 H603 . 0.950 no
C60 H604 . 0.950 no
C61 C63 . 1.353(13) yes
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C62 C64 . 1.74(3) yes
C62 H621 . 0.950 no
C62 H622 . 0.950 no
C63 C66 . 1.551(13) yes
C63 H631 . 0.950 no
C63 H632 . 0.950 no
C64 C65 . 1.52(2) yes
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C65 C67 . 1.213(18) yes
C65 H651 . 0.950 no
C65 H652 . 0.950 no
C66 C67 . 1.446(11) yes
C66 H661 . 0.950 no
C66 H662 . 0.950 no
C67 C68 . 1.480(11) yes
C67 H671 . 0.950 no
C67 H672 . 0.950 no
C67 C68 . 1.480(11) yes
C67 H673 . 0.950 no
C67 H674 . 0.950 no
C68 C69 . 1.395(9) yes
C68 H681 . 0.950 no
C68 H682 . 0.950 no
C69 C70 . 1.394(10) yes
C69 H691 . 0.950 no
C69 H692 . 0.950 no
C69 C71 . 1.401(15) yes
C69 H693 . 0.950 no
C69 H694 . 0.950 no
C70 C72 . 1.616(10) yes
C70 H701 . 0.950 no
C70 H702 . 0.950 no
C71 C73 . 1.544(19) yes
C71 H711 . 0.950 no
C71 H712 . 0.950 no
C72 N74 . 1.425(8) yes
C72 H721 . 0.950 no
C72 H722 . 0.950 no
C73 N74 . 1.634(13) yes
C73 H731 . 0.950 no
C73 H732 . 0.950 no
N74 H741 . 0.950 no
N74 H742 . 0.950 no
N74 H743 . 0.950 no
N74 H744 . 0.950 no
N74 H745 . 0.950 no
N74 H746 . 0.950 no
H602 H604 . 0.709 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 H151 O13 . 124.87(9) 0.945 2.532 3.169(12) yes
C32 H321 O25 2_455 121.04(9) 0.980 2.570 3.188(12) yes
C31 H311 O18 . 123.55(9) 0.969 2.505 3.146(12) yes
N35 H8 O2 . 166.28(10) 0.856 1.928 2.767(12) yes
N35 H16 O25 1_665 171.95(9) 0.790 2.076 2.861(12) yes
N35 H30 O13 1_455 169.99(10) 0.702 2.223 2.916(12) yes
O33 H39 O14 . 162.00(13) 0.901 1.938 2.809(12) yes
O34 H40 O19 2_566 167.14(12) 0.867 1.993 2.845(12) yes
O33 H44 O20 2_666 154.24(11) 0.787 2.184 2.912(12) yes
O34 H59 O13 1_455 120.92(10) 0.849 2.421 2.949(12) yes
O34 H59 O14 1_455 177.62(10) 0.849 2.479 3.327(12) yes
C72 H712 C69 . 120.7(11) 1.129 1.734 2.506(12) yes
C73 H731 O27 1_654 127.6(3) 0.950 2.452 3.124(12) yes
C73 H732 C66 2_664 142.5(4) 0.950 2.318 3.125(12) yes
C52 H522 O18 1_666 134.4(2) 0.950 2.486 3.223(12) yes
C50 H511 O2 1_666 164.9(13) 0.942 2.545 3.463(12) yes
C51 H511 O2 1_666 129.6(3) 0.950 2.545 3.234(12) yes
C49 H512 N53 . 135.5(14) 1.081 1.781 2.662(12) yes
C43 H432 O25 2_566 154.72(17) 0.950 2.538 3.421(12) yes
N53 H531 O34 1_666 171.53(18) 0.950 1.855 2.799(12) yes
N53 H532 O3 1_666 172.58(15) 0.950 1.955 2.899(12) yes
N53 H533 O18 1_666 161.76(17) 0.950 1.875 2.793(12) yes
N53 H534 O3 1_666 154.01(16) 0.950 2.015 2.899(12) yes
N53 H535 O34 1_666 159.06(14) 0.950 1.891 2.799(12) yes
N53 H536 O18 1_666 161.65(18) 0.950 1.875 2.793(12) yes
C62 H601 C57 . 162.5(13) 1.042 1.908 2.919(12) yes
N54 H541 O20 1_665 152.31(13) 0.950 1.914 2.790(12) yes
N54 H542 O27 1_765 154.53(11) 0.950 1.934 2.822(12) yes
N54 H543 O12 . 159.34(12) 0.950 1.869 2.778(12) yes
N54 H544 O27 1_765 139.43(11) 0.950 2.032 2.822(12) yes
N54 H545 O20 1_665 166.87(13) 0.950 1.857 2.790(12) yes
N54 H546 O12 . 131.84(11) 0.950 2.053 2.778(12) yes
N74 H741 O26 1_654 159.10(13) 0.950 1.929 2.837(12) yes
N74 H741 O27 1_654 128.77(10) 0.950 2.543 3.225(12) yes
N74 H742 O4 2_665 170.21(15) 0.950 1.814 2.755(12) yes
N74 H743 O33 2_665 163.85(13) 0.950 1.886 2.811(12) yes
N74 H744 O26 1_654 161.47(13) 0.950 1.920 2.837(12) yes
N74 H745 O33 2_665 164.26(13) 0.950 1.885 2.811(12) yes
N74 H746 O4 2_665 154.54(14) 0.950 1.866 2.755(12) yes
