#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150693.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_7150693
loop_
_publ_author_name
'Gabutti, Sandro'
'Schaffner, Silvia'
'Neuburger, Markus'
'Fischer, Matthias'
'Schäfer, Gabriel'
'Mayor, Marcel'
_publ_section_title
;
 Planar chiral asymmetric naphthalenediimide cyclophanes: synthesis,
 characterization and tunable FRET properties
;
_journal_issue                   16
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3222
_journal_page_last               3229
_journal_paper_doi               10.1039/b905945h
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C60 H56 N4 O8 S2, C4 H8 O2'
_chemical_formula_sum            'C64 H64 N4 O10 S2'
_chemical_formula_weight         1113.37
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4787(5)
_cell_length_b                   23.2471(6)
_cell_length_c                   31.7802(9)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    123
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     11435.6(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            106563
_diffrn_reflns_theta_full        26.438
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         2.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0525
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         9267
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000970
_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:
0.297 0.336 0.111
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0661
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                9875
_reflns_number_total             11720
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      1219.61
_oxford_refine_ls_r_factor_ref   0.0697
_oxford_refine_ls_scale          0.03186(5)
_oxford_reflns_number_all        11685
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            b905945h.txt
_cod_data_source_block           sg_cyclS2_last
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               7150693
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
S1 S 0.83052(5) 0.24931(3) 0.31628(2) 0.0346 0.9300 Uani . . . . . . .
S2 S 0.81423(5) 0.50478(3) 0.12174(2) 0.0330 0.9100 Uani . . . . . . .
S3 S 0.8354(7) 0.1956(4) 0.2420(3) 0.0396 0.0700 Uani . . . . . . .
S4 S 0.8115(6) 0.5589(3) 0.1974(3) 0.0461 0.0900 Uani . . . . . . .
O1 O 0.55225(15) 0.41616(10) 0.08230(6) 0.0551 1.0000 Uani . . . . . . .
O2 O 0.53993(15) 0.23293(9) 0.13088(7) 0.0560 1.0000 Uani . . . . . . .
O3 O 0.54510(14) 0.51799(9) 0.29035(6) 0.0522 1.0000 Uani . . . . . . .
O4 O 0.54138(13) 0.33464(10) 0.33927(6) 0.0521 1.0000 Uani . . . . . . .
O5 O 0.85841(12) 0.35508(7) 0.34969(5) 0.0340 1.0000 Uani . . . . . . .
O6 O 0.84073(14) 0.53059(7) 0.28814(6) 0.0421 1.0000 Uani . . . . . . .
O7 O 0.85116(14) 0.22434(7) 0.15042(6) 0.0427 1.0000 Uani . . . . . . .
O8 O 0.83888(15) 0.39920(8) 0.08852(5) 0.0459 1.0000 Uani . . . . . . .
N1 N 0.54464(14) 0.32463(11) 0.10671(7) 0.0399 1.0000 Uani . . . . . . .
N2 N 0.54419(14) 0.42632(11) 0.31498(6) 0.0386 1.0000 Uani . . . . . . .
N3 N 0.85305(12) 0.44263(8) 0.31841(6) 0.0269 1.0000 Uani . . . . . . .
N4 N 0.85046(13) 0.31245(8) 0.11977(6) 0.0269 1.0000 Uani . . . . . . .
C1 C 0.54036(18) 0.30168(14) 0.06351(9) 0.0473 1.0000 Uani . . . . . . .
C2 C 0.55269(17) 0.38357(13) 0.11185(8) 0.0386 1.0000 Uani . . . . . . .
C3 C 0.55969(16) 0.40478(12) 0.15635(8) 0.0341 1.0000 Uani . . . . . . .
C4 C 0.56494(18) 0.46258(12) 0.16401(8) 0.0396 1.0000 Uani . . . . . . .
C5 C 0.56400(18) 0.48288(12) 0.20567(9) 0.0406 1.0000 Uani . . . . . . .
C6 C 0.55858(16) 0.44534(12) 0.23892(8) 0.0345 1.0000 Uani . . . . . . .
C7 C 0.54928(17) 0.46698(13) 0.28281(9) 0.0392 1.0000 Uani . . . . . . .
C8 C 0.54694(17) 0.36699(13) 0.30957(9) 0.0395 1.0000 Uani . . . . . . .
C9 C 0.55395(15) 0.34604(12) 0.26551(8) 0.0349 1.0000 Uani . . . . . . .
C10 C 0.55312(19) 0.28820(13) 0.25756(9) 0.0441 1.0000 Uani . . . . . . .
C11 C 0.55283(19) 0.26768(12) 0.21551(9) 0.0440 1.0000 Uani . . . . . . .
C12 C 0.55365(16) 0.30572(12) 0.18265(8) 0.0368 1.0000 Uani . . . . . . .
C13 C 0.54557(17) 0.28383(12) 0.13856(9) 0.0407 1.0000 Uani . . . . . . .
C14 C 0.55830(15) 0.36508(11) 0.18987(8) 0.0321 1.0000 Uani . . . . . . .
C15 C 0.55799(15) 0.38546(11) 0.23187(8) 0.0310 1.0000 Uani . . . . . . .
C16 C 0.53385(18) 0.44921(15) 0.35808(9) 0.0476 1.0000 Uani . . . . . . .
C17 C 0.61536(17) 0.47506(12) 0.37567(7) 0.0343 1.0000 Uani . . . . . . .
C18 C 0.60927(18) 0.51134(12) 0.41039(8) 0.0395 1.0000 Uani . . . . . . .
C19 C 0.68260(19) 0.53403(12) 0.42934(8) 0.0387 1.0000 Uani . . . . . . .
C20 C 0.76182(17) 0.52070(11) 0.41171(7) 0.0329 1.0000 Uani . . . . . . .
C21 C 0.76927(16) 0.48482(10) 0.37701(7) 0.0282 1.0000 Uani . . . . . . .
C22 C 0.69545(16) 0.46167(10) 0.35959(7) 0.0290 1.0000 Uani . . . . . . .
C23 C 0.85728(16) 0.47022(11) 0.35993(7) 0.0315 1.0000 Uani . . . . . . .
C24 C 0.85000(14) 0.38222(10) 0.31720(7) 0.0264 1.0000 Uani . . . . . . .
C25 C 0.83942(14) 0.35427(10) 0.27613(7) 0.0237 1.0000 Uani . . . . . . .
C26 C 0.83482(16) 0.29410(10) 0.27225(7) 0.0276 1.0000 Uani . . . . . . .
C27 C 0.83588(16) 0.27092(10) 0.23121(8) 0.0294 1.0000 Uani . . . . . . .
C28 C 0.83755(14) 0.30470(9) 0.19589(7) 0.0251 1.0000 Uani . . . . . . .
C29 C 0.84667(16) 0.27620(10) 0.15429(8) 0.0293 1.0000 Uani . . . . . . .
C30 C 0.83923(16) 0.37215(10) 0.12121(7) 0.0302 1.0000 Uani . . . . . . .
C31 C 0.83060(14) 0.40003(10) 0.16245(7) 0.0248 1.0000 Uani . . . . . . .
C32 C 0.82315(15) 0.46014(10) 0.16606(7) 0.0272 1.0000 Uani . . . . . . .
C33 C 0.82599(16) 0.48383(9) 0.20715(8) 0.0280 1.0000 Uani . . . . . . .
C34 C 0.83394(15) 0.45010(9) 0.24245(7) 0.0249 1.0000 Uani . . . . . . .
C35 C 0.84174(16) 0.47865(10) 0.28390(8) 0.0295 1.0000 Uani . . . . . . .
C36 C 0.83545(14) 0.38942(9) 0.23949(7) 0.0221 1.0000 Uani . . . . . . .
C37 C 0.83386(14) 0.36502(9) 0.19903(7) 0.0224 1.0000 Uani . . . . . . .
C38 C 0.86323(16) 0.28580(10) 0.07826(7) 0.0295 1.0000 Uani . . . . . . .
C39 C 0.78026(15) 0.26945(10) 0.05667(7) 0.0263 1.0000 Uani . . . . . . .
C40 C 0.78197(16) 0.23335(10) 0.02184(7) 0.0290 1.0000 Uani . . . . . . .
C41 C 0.70713(17) 0.21898(11) 0.00012(8) 0.0337 1.0000 Uani . . . . . . .
C42 C 0.62947(17) 0.24206(12) 0.01431(8) 0.0364 1.0000 Uani . . . . . . .
C43 C 0.62615(16) 0.27784(12) 0.04925(8) 0.0349 1.0000 Uani . . . . . . .
C44 C 0.70196(16) 0.29151(11) 0.06999(8) 0.0333 1.0000 Uani . . . . . . .
C45 C 0.8058(2) 0.17446(11) 0.29899(9) 0.0457 1.0000 Uani D U . . . . .
C46 C 0.7959(3) 0.14587(15) 0.34229(11) 0.0674 0.9300 Uani D U . . . . .
C47 C 0.8801(3) 0.14499(14) 0.27662(11) 0.0612 0.9300 Uani D U . . . . .
C48 C 0.7208(2) 0.17106(14) 0.27522(11) 0.0539 0.9300 Uani D U . . . . .
C49 C 0.8079(2) 0.58162(11) 0.13857(9) 0.0477 1.0000 Uani D U . . . . .
C50 C 0.8021(4) 0.60979(14) 0.09484(11) 0.0736 0.9100 Uani D U . . . . .
C51 C 0.7255(3) 0.59362(15) 0.16299(11) 0.0640 0.9100 Uani D U . . . . .
C52 C 0.8898(3) 0.60305(15) 0.15985(11) 0.0617 0.9100 Uani D U . . . . .
C53 C 0.6751(2) 0.57059(15) 0.46921(10) 0.0622 1.0000 Uani D U . . . . .
C54 C 0.70870(19) 0.18047(13) -0.03919(8) 0.0459 1.0000 Uani D U . . . . .
C55 C 0.7393(6) 0.5420(5) 0.5030(2) 0.0713 0.4000 Uani D U . . . . .
C56 C 0.5927(6) 0.5837(6) 0.4845(3) 0.0768 0.4000 Uani D U . . . . .
C57 C 0.7332(7) 0.6255(4) 0.4612(3) 0.0773 0.4000 Uani D U . . . . .
C58 C 0.7965(5) 0.1547(4) -0.0483(2) 0.0700 0.6000 Uani D U . . . . .
C59 C 0.6460(5) 0.1292(3) -0.0310(2) 0.0747 0.6000 Uani D U . . . . .
C60 C 0.6784(5) 0.2129(3) -0.07697(16) 0.0654 0.6000 Uani D U . . . . .
C61 C 0.7516(4) 0.5948(3) 0.4861(2) 0.0683 0.6000 Uani D U . . . . .
C62 C 0.6100(5) 0.6224(3) 0.4596(2) 0.0818 0.6000 Uani D U . . . . .
C63 C 0.6208(5) 0.5361(4) 0.50173(19) 0.0851 0.6000 Uani D U . . . . .
C64 C 0.7717(8) 0.1323(5) -0.0340(3) 0.0714 0.4000 Uani D U . . . . .
C65 C 0.6195(6) 0.1597(6) -0.0530(3) 0.0811 0.4000 Uani D U . . . . .
C66 C 0.7429(9) 0.2205(4) -0.0749(3) 0.0787 0.4000 Uani D U . . . . .
C67 C 0.780(3) 0.1173(8) 0.2904(13) 0.0500 0.0700 Uani D U . . . . .
C68 C 0.8855(18) 0.1756(16) 0.3273(12) 0.0493 0.0700 Uani D U . . . . .
C69 C 0.7227(16) 0.2046(14) 0.3122(13) 0.0479 0.0700 Uani D U . . . . .
C70 C 0.801(3) 0.6451(6) 0.1518(11) 0.0576 0.0900 Uani D U . . . . .
C71 C 0.8941(14) 0.5765(12) 0.1160(11) 0.0552 0.0900 Uani D U . . . . .
C72 C 0.7221(14) 0.5639(15) 0.1190(11) 0.0580 0.0900 Uani D U . . . . .
O81 O 0.4798(9) 0.1597(5) 0.4594(3) 0.1018 0.5000 Uani D U . . . . .
O82 O 0.5016(7) 0.0992(5) 0.4046(3) 0.0919 0.5000 Uani D U . . . . .
C81 C 0.4865(6) 0.1118(4) 0.4455(3) 0.0820 0.5000 Uani D U . . . . .
C82 C 0.4706(11) 0.0585(6) 0.4717(4) 0.1092 0.5000 Uani D U . . . . .
C83 C 0.5233(12) 0.1499(6) 0.3808(5) 0.0818 0.5000 Uani D U . . . . .
C84 C 0.5224(6) 0.1335(4) 0.3354(3) 0.0743 0.5000 Uani D U . . . . .
O91 O 0.5033(7) 0.1687(4) 0.4398(4) 0.0954 0.5000 Uani D U . . . . .
O92 O 0.5181(5) 0.0807(4) 0.4128(3) 0.0779 0.5000 Uani D U . . . . .
C91 C 0.5155(6) 0.1388(4) 0.4102(4) 0.0799 0.5000 Uani D U . . . . .
C92 C 0.5360(14) 0.1546(7) 0.3664(5) 0.0928 0.5000 Uani D U . . . . .
C93 C 0.4980(7) 0.0568(5) 0.4536(3) 0.0883 0.5000 Uani D U . . . . .
C94 C 0.4028(7) 0.0535(5) 0.4593(3) 0.0920 0.5000 Uani D U . . . . .
H11 H 0.5222 0.3307 0.0447 0.0612 1.0000 Uiso . . . . . . .
H12 H 0.4990 0.2708 0.0630 0.0612 1.0000 Uiso . . . . . . .
H41 H 0.5690 0.4888 0.1412 0.0497 1.0000 Uiso . . . . . . .
H51 H 0.5668 0.5230 0.2110 0.0498 1.0000 Uiso . . . . . . .
H101 H 0.5525 0.2615 0.2803 0.0540 1.0000 Uiso . . . . . . .
H111 H 0.5516 0.2276 0.2099 0.0533 1.0000 Uiso . . . . . . .
H161 H 0.4905 0.4785 0.3573 0.0607 1.0000 Uiso . . . . . . .
H162 H 0.5154 0.4191 0.3760 0.0607 1.0000 Uiso . . . . . . .
H181 H 0.5537 0.5209 0.4212 0.0486 1.0000 Uiso . . . . . . .
H201 H 0.8129 0.5368 0.4237 0.0414 1.0000 Uiso . . . . . . .
H221 H 0.6993 0.4364 0.3363 0.0351 1.0000 Uiso . . . . . . .
H231 H 0.8903 0.5046 0.3578 0.0399 1.0000 Uiso . . . . . . .
H232 H 0.8849 0.4446 0.3790 0.0399 1.0000 Uiso . . . . . . .
H261 H 0.8313 0.2700 0.2963 0.0336 0.0700 Uiso . . . . . . .
H271 H 0.8359 0.2304 0.2280 0.0362 0.9300 Uiso . . . . . . .
H321 H 0.8164 0.4838 0.1421 0.0330 0.0900 Uiso . . . . . . .
H331 H 0.8230 0.5242 0.2105 0.0338 0.9100 Uiso . . . . . . .
H381 H 0.8933 0.3121 0.0606 0.0371 1.0000 Uiso . . . . . . .
H382 H 0.8970 0.2520 0.0817 0.0371 1.0000 Uiso . . . . . . .
H401 H 0.8358 0.2182 0.0126 0.0368 1.0000 Uiso . . . . . . .
H421 H 0.5773 0.2332 -0.0003 0.0443 1.0000 Uiso . . . . . . .
H441 H 0.7004 0.3167 0.0935 0.0408 1.0000 Uiso . . . . . . .
H461 H 0.7828 0.1062 0.3387 0.0809 0.9300 Uiso . . . . . . .
H462 H 0.8483 0.1496 0.3576 0.0809 0.9300 Uiso . . . . . . .
H463 H 0.7505 0.1640 0.3574 0.0809 0.9300 Uiso . . . . . . .
H471 H 0.8632 0.1072 0.2687 0.0734 0.9300 Uiso . . . . . . .
H472 H 0.9285 0.1430 0.2949 0.0734 0.9300 Uiso . . . . . . .
H473 H 0.8951 0.1663 0.2522 0.0734 0.9300 Uiso . . . . . . .
H481 H 0.7104 0.1324 0.2669 0.0648 0.9300 Uiso . . . . . . .
H482 H 0.6751 0.1838 0.2929 0.0648 0.9300 Uiso . . . . . . .
H483 H 0.7235 0.1948 0.2510 0.0648 0.9300 Uiso . . . . . . .
H501 H 0.7984 0.6504 0.0979 0.0884 0.9100 Uiso . . . . . . .
H502 H 0.8522 0.6004 0.0790 0.0884 0.9100 Uiso . . . . . . .
H503 H 0.7522 0.5960 0.0806 0.0884 0.9100 Uiso . . . . . . .
H511 H 0.7242 0.6329 0.1711 0.0768 0.9100 Uiso . . . . . . .
H512 H 0.7239 0.5700 0.1874 0.0768 0.9100 Uiso . . . . . . .
H513 H 0.6769 0.5854 0.1458 0.0768 0.9100 Uiso . . . . . . .
H521 H 0.8826 0.6422 0.1676 0.0741 0.9100 Uiso . . . . . . .
H522 H 0.9370 0.5997 0.1409 0.0741 0.9100 Uiso . . . . . . .
H523 H 0.9008 0.5807 0.1843 0.0741 0.9100 Uiso . . . . . . .
H551 H 0.7371 0.5632 0.5285 0.0855 0.4000 Uiso . . . . . . .
H552 H 0.7966 0.5424 0.4923 0.0855 0.4000 Uiso . . . . . . .
H553 H 0.7221 0.5034 0.5081 0.0855 0.4000 Uiso . . . . . . .
H561 H 0.5977 0.6064 0.5092 0.0923 0.4000 Uiso . . . . . . .
H562 H 0.5614 0.6044 0.4638 0.0923 0.4000 Uiso . . . . . . .
H563 H 0.5630 0.5490 0.4910 0.0923 0.4000 Uiso . . . . . . .
H571 H 0.7310 0.6499 0.4851 0.0927 0.4000 Uiso . . . . . . .
H572 H 0.7912 0.6138 0.4564 0.0927 0.4000 Uiso . . . . . . .
H573 H 0.7122 0.6456 0.4373 0.0927 0.4000 Uiso . . . . . . .
H581 H 0.7932 0.1315 -0.0728 0.0839 0.6000 Uiso . . . . . . .
H582 H 0.8372 0.1847 -0.0526 0.0839 0.6000 Uiso . . . . . . .
H583 H 0.8142 0.1318 -0.0251 0.0839 0.6000 Uiso . . . . . . .
H591 H 0.6456 0.1045 -0.0548 0.0897 0.6000 Uiso . . . . . . .
H592 H 0.6649 0.1083 -0.0070 0.0897 0.6000 Uiso . . . . . . .
H593 H 0.5894 0.1435 -0.0262 0.0897 0.6000 Uiso . . . . . . .
H601 H 0.6799 0.1883 -0.1009 0.0784 0.6000 Uiso . . . . . . .
H602 H 0.7152 0.2450 -0.0816 0.0784 0.6000 Uiso . . . . . . .
H603 H 0.6210 0.2259 -0.0725 0.0784 0.6000 Uiso . . . . . . .
H611 H 0.7379 0.6163 0.5106 0.0819 0.6000 Uiso . . . . . . .
H612 H 0.7773 0.6195 0.4658 0.0819 0.6000 Uiso . . . . . . .
H613 H 0.7909 0.5650 0.4931 0.0819 0.6000 Uiso . . . . . . .
H621 H 0.6043 0.6457 0.4840 0.0981 0.6000 Uiso . . . . . . .
H622 H 0.6319 0.6449 0.4371 0.0981 0.6000 Uiso . . . . . . .
H623 H 0.5551 0.6072 0.4521 0.0981 0.6000 Uiso . . . . . . .
H631 H 0.6152 0.5579 0.5269 0.1021 0.6000 Uiso . . . . . . .
H632 H 0.6489 0.5007 0.5078 0.1021 0.6000 Uiso . . . . . . .
H633 H 0.5651 0.5286 0.4904 0.1021 0.6000 Uiso . . . . . . .
H641 H 0.7716 0.1091 -0.0586 0.0856 0.4000 Uiso . . . . . . .
H642 H 0.8279 0.1475 -0.0297 0.0856 0.4000 Uiso . . . . . . .
H643 H 0.7557 0.1095 -0.0104 0.0856 0.4000 Uiso . . . . . . .
H651 H 0.6250 0.1362 -0.0773 0.0973 0.4000 Uiso . . . . . . .
H652 H 0.5841 0.1919 -0.0593 0.0973 0.4000 Uiso . . . . . . .
H653 H 0.5939 0.1380 -0.0309 0.0973 0.4000 Uiso . . . . . . .
H661 H 0.7458 0.1996 -0.1005 0.0943 0.4000 Uiso . . . . . . .
H662 H 0.7989 0.2341 -0.0677 0.0943 0.4000 Uiso . . . . . . .
H663 H 0.7049 0.2523 -0.0781 0.0943 0.4000 Uiso . . . . . . .
H671 H 0.7628 0.0992 0.3158 0.0600 0.0700 Uiso . . . . . . .
H672 H 0.8276 0.0968 0.2786 0.0600 0.0700 Uiso . . . . . . .
H673 H 0.7335 0.1175 0.2711 0.0600 0.0700 Uiso . . . . . . .
H681 H 0.8694 0.1651 0.3551 0.0590 0.0700 Uiso . . . . . . .
H682 H 0.9092 0.2133 0.3275 0.0590 0.0700 Uiso . . . . . . .
H683 H 0.9272 0.1493 0.3169 0.0590 0.0700 Uiso . . . . . . .
H691 H 0.7085 0.1940 0.3402 0.0575 0.0700 Uiso . . . . . . .
H692 H 0.7305 0.2451 0.3107 0.0575 0.0700 Uiso . . . . . . .
H693 H 0.6771 0.1935 0.2938 0.0575 0.0700 Uiso . . . . . . .
H701 H 0.7985 0.6687 0.1275 0.0693 0.0900 Uiso . . . . . . .
H702 H 0.8510 0.6552 0.1679 0.0693 0.0900 Uiso . . . . . . .
H703 H 0.7510 0.6506 0.1683 0.0693 0.0900 Uiso . . . . . . .
H711 H 0.8877 0.5883 0.0876 0.0664 0.0900 Uiso . . . . . . .
H712 H 0.9355 0.6004 0.1296 0.0664 0.0900 Uiso . . . . . . .
H713 H 0.9132 0.5377 0.1170 0.0664 0.0900 Uiso . . . . . . .
H721 H 0.7211 0.5751 0.0902 0.0695 0.0900 Uiso . . . . . . .
H722 H 0.6761 0.5819 0.1336 0.0695 0.0900 Uiso . . . . . . .
H723 H 0.7159 0.5232 0.1208 0.0695 0.0900 Uiso . . . . . . .
H821 H 0.4794 0.0253 0.4548 0.1307 0.5000 Uiso . . . . . . .
H822 H 0.5097 0.0579 0.4947 0.1307 0.5000 Uiso . . . . . . .
H823 H 0.4130 0.0589 0.4819 0.1307 0.5000 Uiso . . . . . . .
H831 H 0.5791 0.1632 0.3885 0.0981 0.5000 Uiso . . . . . . .
H832 H 0.4819 0.1793 0.3859 0.0981 0.5000 Uiso . . . . . . .
H841 H 0.5365 0.1661 0.3187 0.0894 0.5000 Uiso . . . . . . .
H842 H 0.5636 0.1039 0.3306 0.0894 0.5000 Uiso . . . . . . .
H843 H 0.4665 0.1200 0.3279 0.0894 0.5000 Uiso . . . . . . .
H921 H 0.5422 0.1207 0.3500 0.1113 0.5000 Uiso . . . . . . .
H922 H 0.5886 0.1758 0.3659 0.1113 0.5000 Uiso . . . . . . .
H923 H 0.4908 0.1776 0.3553 0.1113 0.5000 Uiso . . . . . . .
H931 H 0.5221 0.0806 0.4749 0.1062 0.5000 Uiso . . . . . . .
H932 H 0.5220 0.0192 0.4556 0.1062 0.5000 Uiso . . . . . . .
H941 H 0.3902 0.0377 0.4862 0.1106 0.5000 Uiso . . . . . . .
H942 H 0.3788 0.0910 0.4573 0.1106 0.5000 Uiso . . . . . . .
H943 H 0.3787 0.0297 0.4380 0.1106 0.5000 Uiso . . . . . . .
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_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26 . S1 . C45 . 109.17(12) yes
C32 . S2 . C49 . 109.87(12) yes
C27 . S3 . C45 . 115.6(5) yes
C33 . S4 . C49 . 115.8(4) yes
C1 . N1 . C2 . 118.2(2) yes
C1 . N1 . C13 . 115.6(2) yes
C2 . N1 . C13 . 126.1(2) yes
C7 . N2 . C8 . 125.4(2) yes
C7 . N2 . C16 . 116.2(2) yes
C8 . N2 . C16 . 118.4(2) yes
C23 . N3 . C24 . 117.54(19) yes
C23 . N3 . C35 . 116.81(19) yes
C24 . N3 . C35 . 125.16(19) yes
C29 . N4 . C30 . 124.9(2) yes
C29 . N4 . C38 . 117.40(19) yes
C30 . N4 . C38 . 117.63(19) yes
N1 . C1 . C43 . 111.9(2) yes
N1 . C1 . H11 . 110.1 no
C43 . C1 . H11 . 109.6 no
N1 . C1 . H12 . 108.3 no
C43 . C1 . H12 . 107.9 no
H11 . C1 . H12 . 108.9 no
N1 . C2 . O1 . 121.9(3) yes
N1 . C2 . C3 . 116.2(2) yes
O1 . C2 . C3 . 121.8(3) yes
C2 . C3 . C4 . 119.6(2) yes
C2 . C3 . C14 . 119.7(2) yes
C4 . C3 . C14 . 120.6(2) yes
C3 . C4 . C5 . 119.8(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.8(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 120.8(2) yes
C5 . C6 . C15 . 120.4(2) yes
C7 . C6 . C15 . 118.8(2) yes
C6 . C7 . N2 . 117.6(2) yes
C6 . C7 . O3 . 121.4(3) yes
N2 . C7 . O3 . 121.0(2) yes
N2 . C8 . O4 . 121.2(3) yes
N2 . C8 . C9 . 116.3(2) yes
O4 . C8 . C9 . 122.4(3) yes
C8 . C9 . C10 . 119.7(3) yes
C8 . C9 . C15 . 120.3(2) yes
C10 . C9 . C15 . 120.0(2) yes
C9 . C10 . C11 . 120.3(3) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 120.1(3) yes
C10 . C11 . H111 . 120.5 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . C14 . 120.8(3) yes
C13 . C12 . C14 . 119.5(2) yes
C12 . C13 . N1 . 116.9(2) yes
C12 . C13 . O2 . 121.8(3) yes
N1 . C13 . O2 . 121.3(3) yes
C3 . C14 . C12 . 121.5(2) yes
C3 . C14 . C15 . 119.5(2) yes
C12 . C14 . C15 . 118.9(2) yes
C14 . C15 . C6 . 118.7(2) yes
C14 . C15 . C9 . 119.8(2) yes
C6 . C15 . C9 . 121.4(2) yes
N2 . C16 . C17 . 113.4(2) yes
N2 . C16 . H161 . 108.0 no
C17 . C16 . H161 . 108.2 no
N2 . C16 . H162 . 108.9 no
C17 . C16 . H162 . 109.0 no
H161 . C16 . H162 . 109.3 no
C16 . C17 . C18 . 118.7(2) yes
C16 . C17 . C22 . 121.8(2) yes
C18 . C17 . C22 . 119.5(2) yes
C17 . C18 . C19 . 121.2(2) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 117.6(2) yes
C18 . C19 . C53 . 120.6(3) yes
C20 . C19 . C53 . 121.8(3) yes
C19 . C20 . C21 . 122.0(2) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 119.0 no
C20 . C21 . C22 . 119.0(2) yes
C20 . C21 . C23 . 119.8(2) yes
C22 . C21 . C23 . 121.1(2) yes
C21 . C22 . C17 . 120.6(2) yes
C21 . C22 . H221 . 120.2 no
C17 . C22 . H221 . 119.2 no
C21 . C23 . N3 . 112.46(19) yes
C21 . C23 . H231 . 108.8 no
N3 . C23 . H231 . 109.0 no
C21 . C23 . H232 . 108.6 no
N3 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 109.3 no
N3 . C24 . O5 . 119.4(2) yes
N3 . C24 . C25 . 118.1(2) yes
O5 . C24 . C25 . 122.5(2) yes
C24 . C25 . C26 . 121.6(2) yes
C24 . C25 . C36 . 118.6(2) yes
C26 . C25 . C36 . 119.8(2) yes
C25 . C26 . S1 . 121.68(18) yes
C25 . C26 . C27 . 117.4(2) yes
S1 . C26 . C27 . 120.90(17) yes
C25 . C26 . H261 . 121.2 no
C27 . C26 . H261 . 121.4 no
S3 . C27 . C26 . 101.3(3) yes
S3 . C27 . C28 . 136.1(4) yes
C26 . C27 . C28 . 122.6(2) yes
C26 . C27 . H271 . 118.7 no
C28 . C27 . H271 . 118.8 no
C27 . C28 . C29 . 118.4(2) yes
C27 . C28 . C37 . 120.8(2) yes
C29 . C28 . C37 . 120.7(2) yes
C28 . C29 . N4 . 116.0(2) yes
C28 . C29 . O7 . 122.6(2) yes
N4 . C29 . O7 . 121.4(2) yes
N4 . C30 . O8 . 119.1(2) yes
N4 . C30 . C31 . 118.6(2) yes
O8 . C30 . C31 . 122.3(2) yes
C30 . C31 . C32 . 121.3(2) yes
C30 . C31 . C37 . 118.3(2) yes
C32 . C31 . C37 . 120.3(2) yes
S2 . C32 . C31 . 121.88(18) yes
S2 . C32 . C33 . 120.79(18) yes
C31 . C32 . C33 . 117.3(2) yes
C31 . C32 . H321 . 121.3 no
C33 . C32 . H321 . 121.4 no
S4 . C33 . C32 . 102.5(3) yes
S4 . C33 . C34 . 135.2(3) yes
C32 . C33 . C34 . 122.2(2) yes
C32 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 118.6 no
C33 . C34 . C35 . 118.6(2) yes
C33 . C34 . C36 . 121.1(2) yes
C35 . C34 . C36 . 120.4(2) yes
C34 . C35 . N3 . 116.2(2) yes
C34 . C35 . O6 . 122.9(2) yes
N3 . C35 . O6 . 120.8(2) yes
C25 . C36 . C34 . 121.2(2) yes
C25 . C36 . C37 . 121.1(2) yes
C34 . C36 . C37 . 117.6(2) yes
C31 . C37 . C28 . 121.0(2) yes
C31 . C37 . C36 . 121.2(2) yes
C28 . C37 . C36 . 117.8(2) yes
N4 . C38 . C39 . 113.62(19) yes
N4 . C38 . H381 . 108.8 no
C39 . C38 . H381 . 108.2 no
N4 . C38 . H382 . 108.7 no
C39 . C38 . H382 . 108.2 no
H381 . C38 . H382 . 109.3 no
C38 . C39 . C40 . 120.0(2) yes
C38 . C39 . C44 . 121.0(2) yes
C40 . C39 . C44 . 119.0(2) yes
C39 . C40 . C41 . 121.7(2) yes
C39 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 119.2 no
C40 . C41 . C42 . 117.8(2) yes
C40 . C41 . C54 . 122.0(2) yes
C42 . C41 . C54 . 120.1(2) yes
C41 . C42 . C43 . 121.5(2) yes
C41 . C42 . H421 . 119.3 no
C43 . C42 . H421 . 119.2 no
C1 . C43 . C42 . 119.5(2) yes
C1 . C43 . C44 . 121.3(2) yes
C42 . C43 . C44 . 119.2(2) yes
C43 . C44 . C39 . 120.8(2) yes
C43 . C44 . H441 . 119.7 no
C39 . C44 . H441 . 119.4 no
S1 . C45 . C46 . 99.2(2) yes
S1 . C45 . C47 . 113.9(2) yes
C46 . C45 . C47 . 107.5(3) yes
S1 . C45 . C48 . 111.9(2) yes
C46 . C45 . C48 . 109.6(3) yes
C47 . C45 . C48 . 113.6(3) yes
S3 . C45 . C67 . 97.2(18) yes
S3 . C45 . C68 . 110.8(17) yes
S1 . C45 . C69 . 70.3(15) yes
S3 . C45 . C69 . 110.0(15) yes
C67 . C45 . C68 . 111(2) yes
C67 . C45 . C69 . 105(3) yes
C68 . C45 . C69 . 121(2) yes
C45 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.4 no
C45 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 109.4 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C45 . C48 . H481 . 109.5 no
C45 . C48 . H482 . 109.5 no
H481 . C48 . H482 . 109.4 no
C45 . C48 . H483 . 109.5 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
S2 . C49 . C50 . 98.7(2) yes
S2 . C49 . C51 . 111.5(2) yes
C50 . C49 . C51 . 109.5(3) yes
S2 . C49 . C52 . 113.4(2) yes
C50 . C49 . C52 . 108.1(3) yes
C51 . C49 . C52 . 114.4(3) yes
S4 . C49 . C70 . 90.0(13) yes
S4 . C49 . C71 . 114.0(14) yes
S4 . C49 . C72 . 110.1(14) yes
C70 . C49 . C71 . 105.3(20) yes
C70 . C49 . C72 . 108(2) yes
C71 . C49 . C72 . 124(2) yes
C49 . C50 . H501 . 109.5 no
C49 . C50 . H502 . 109.5 no
H501 . C50 . H502 . 109.5 no
C49 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C49 . C51 . H511 . 109.4 no
C49 . C51 . H512 . 109.4 no
H511 . C51 . H512 . 109.5 no
C49 . C51 . H513 . 109.5 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C49 . C52 . H521 . 109.5 no
C49 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
C49 . C52 . H523 . 109.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C19 . C53 . C55 . 106.1(4) yes
C19 . C53 . C56 . 118.5(5) yes
C55 . C53 . C56 . 114.9(6) yes
C19 . C53 . C57 . 105.8(4) yes
C55 . C53 . C57 . 95.2(6) yes
C56 . C53 . C57 . 113.5(7) yes
C19 . C53 . C61 . 118.1(3) yes
C19 . C53 . C62 . 107.9(3) yes
C61 . C53 . C62 . 107.4(5) yes
C19 . C53 . C63 . 107.7(3) yes
C61 . C53 . C63 . 113.9(4) yes
C62 . C53 . C63 . 100.0(5) yes
C41 . C54 . C58 . 113.6(3) yes
C41 . C54 . C59 . 107.5(3) yes
C58 . C54 . C59 . 106.8(5) yes
C41 . C54 . C60 . 110.8(3) yes
C58 . C54 . C60 . 109.1(4) yes
C59 . C54 . C60 . 108.9(5) yes
C41 . C54 . C64 . 110.9(5) yes
C41 . C54 . C65 . 113.8(4) yes
C64 . C54 . C65 . 112.7(7) yes
C41 . C54 . C66 . 104.4(4) yes
C64 . C54 . C66 . 107.8(7) yes
C65 . C54 . C66 . 106.6(7) yes
C53 . C55 . H551 . 109.5 no
C53 . C55 . H552 . 109.5 no
H551 . C55 . H552 . 109.5 no
C53 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.4 no
C53 . C56 . H561 . 109.5 no
C53 . C56 . H562 . 109.5 no
H561 . C56 . H562 . 109.5 no
C53 . C56 . H563 . 109.4 no
H561 . C56 . H563 . 109.4 no
H562 . C56 . H563 . 109.4 no
C53 . C57 . H571 . 109.5 no
C53 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 109.5 no
C53 . C57 . H573 . 109.5 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C54 . C58 . H581 . 109.4 no
C54 . C58 . H582 . 109.5 no
H581 . C58 . H582 . 109.5 no
C54 . C58 . H583 . 109.5 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C54 . C59 . H591 . 109.4 no
C54 . C59 . H592 . 109.4 no
H591 . C59 . H592 . 109.4 no
C54 . C59 . H593 . 109.5 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C54 . C60 . H601 . 109.4 no
C54 . C60 . H602 . 109.4 no
H601 . C60 . H602 . 109.5 no
C54 . C60 . H603 . 109.5 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.5 no
C53 . C61 . H611 . 109.4 no
C53 . C61 . H612 . 109.4 no
H611 . C61 . H612 . 109.5 no
C53 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
C53 . C62 . H621 . 109.5 no
C53 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.5 no
C53 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C53 . C63 . H631 . 109.4 no
C53 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.5 no
C53 . C63 . H633 . 109.5 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C54 . C64 . H641 . 109.5 no
C54 . C64 . H642 . 109.5 no
H641 . C64 . H642 . 109.5 no
C54 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C54 . C65 . H651 . 109.5 no
C54 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.6 no
C54 . C65 . H653 . 109.4 no
H651 . C65 . H653 . 109.4 no
H652 . C65 . H653 . 109.4 no
C54 . C66 . H661 . 109.5 no
C54 . C66 . H662 . 109.5 no
H661 . C66 . H662 . 109.4 no
C54 . C66 . H663 . 109.5 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.4 no
C45 . C67 . H671 . 109.4 no
C45 . C67 . H672 . 109.6 no
H671 . C67 . H672 . 109.5 no
C45 . C67 . H673 . 109.4 no
H671 . C67 . H673 . 109.4 no
H672 . C67 . H673 . 109.5 no
C45 . C68 . H681 . 109.4 no
C45 . C68 . H682 . 109.4 no
H681 . C68 . H682 . 109.3 no
C45 . C68 . H683 . 109.6 no
H681 . C68 . H683 . 109.6 no
H682 . C68 . H683 . 109.5 no
C45 . C69 . H691 . 109.5 no
C45 . C69 . H692 . 109.5 no
H691 . C69 . H692 . 109.7 no
C45 . C69 . H693 . 109.3 no
H691 . C69 . H693 . 109.4 no
H692 . C69 . H693 . 109.4 no
C49 . C70 . H701 . 109.5 no
C49 . C70 . H702 . 109.3 no
H701 . C70 . H702 . 109.3 no
C49 . C70 . H703 . 109.6 no
H701 . C70 . H703 . 109.7 no
H702 . C70 . H703 . 109.5 no
C49 . C71 . H711 . 109.5 no
C49 . C71 . H712 . 109.3 no
H711 . C71 . H712 . 109.4 no
C49 . C71 . H713 . 109.5 no
H711 . C71 . H713 . 109.7 no
H712 . C71 . H713 . 109.4 no
C49 . C72 . H721 . 109.4 no
C49 . C72 . H722 . 109.7 no
H721 . C72 . H722 . 109.7 no
C49 . C72 . H723 . 109.3 no
H721 . C72 . H723 . 109.2 no
H722 . C72 . H723 . 109.5 no
C81 . O82 . C83 . 111.7(11) yes
O82 . C81 . O81 . 124.5(10) yes
O82 . C81 . C82 . 112.3(9) yes
O81 . C81 . C82 . 122.9(10) yes
C81 . C82 . H821 . 109.5 no
C81 . C82 . H822 . 109.4 no
H821 . C82 . H822 . 109.4 no
C81 . C82 . H823 . 109.6 no
H821 . C82 . H823 . 109.6 no
H822 . C82 . H823 . 109.5 no
O82 . C83 . C84 . 107.3(10) yes
O82 . C83 . H831 . 109.9 no
C84 . C83 . H831 . 110.1 no
O82 . C83 . H832 . 109.9 no
C84 . C83 . H832 . 110.0 no
H831 . C83 . H832 . 109.5 no
C83 . C84 . H841 . 109.5 no
C83 . C84 . H842 . 109.5 no
H841 . C84 . H842 . 109.5 no
C83 . C84 . H843 . 109.5 no
H841 . C84 . H843 . 109.5 no
H842 . C84 . H843 . 109.4 no
C91 . O92 . C93 . 115.6(10) yes
O92 . C91 . O91 . 122.9(11) yes
O92 . C91 . C92 . 107.5(12) yes
O91 . C91 . C92 . 129.5(12) yes
C91 . C92 . H921 . 109.4 no
C91 . C92 . H922 . 109.3 no
H921 . C92 . H922 . 109.4 no
C91 . C92 . H923 . 109.4 no
H921 . C92 . H923 . 109.7 no
H922 . C92 . H923 . 109.6 no
O92 . C93 . C94 . 110.0(8) yes
O92 . C93 . H931 . 109.3 no
C94 . C93 . H931 . 109.4 no
O92 . C93 . H932 . 109.3 no
C94 . C93 . H932 . 109.4 no
H931 . C93 . H932 . 109.5 no
C93 . C94 . H941 . 109.3 no
C93 . C94 . H942 . 109.4 no
H941 . C94 . H942 . 109.5 no
C93 . C94 . H943 . 109.4 no
H941 . C94 . H943 . 109.5 no
H942 . C94 . H943 . 109.6 no
C52 . H522 . H712 . 125.2 no
C71 . H712 . H522 . 118.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C26 . 1.745(2) yes
S1 . C45 . 1.864(3) yes
S2 . C32 . 1.755(2) yes
S2 . C49 . 1.867(3) yes
S3 . C27 . 1.784(9) yes
S3 . C45 . 1.931(10) yes
S4 . C33 . 1.785(8) yes
S4 . C49 . 1.945(9) yes
O1 . C2 . 1.207(3) yes
O2 . C13 . 1.211(3) yes
O3 . C7 . 1.212(3) yes
O4 . C8 . 1.210(3) yes
O5 . C24 . 1.217(3) yes
O6 . C35 . 1.215(3) yes
O7 . C29 . 1.214(3) yes
O8 . C30 . 1.215(3) yes
N1 . C1 . 1.474(3) yes
N1 . C2 . 1.385(4) yes
N1 . C13 . 1.387(4) yes
N2 . C7 . 1.395(4) yes
N2 . C8 . 1.391(4) yes
N2 . C16 . 1.478(3) yes
N3 . C23 . 1.469(3) yes
N3 . C24 . 1.406(3) yes
N3 . C35 . 1.391(3) yes
N4 . C29 . 1.385(3) yes
N4 . C30 . 1.399(3) yes
N4 . C38 . 1.471(3) yes
C1 . C43 . 1.509(4) yes
C1 . H11 . 0.944 no
C1 . H12 . 0.962 no
C2 . C3 . 1.502(4) yes
C3 . C4 . 1.368(4) yes
C3 . C14 . 1.410(4) yes
C4 . C5 . 1.406(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.373(4) yes
C5 . H51 . 0.949 no
C6 . C7 . 1.490(4) yes
C6 . C15 . 1.410(4) yes
C8 . C9 . 1.487(4) yes
C9 . C10 . 1.368(4) yes
C9 . C15 . 1.409(4) yes
C10 . C11 . 1.419(4) yes
C10 . H101 . 0.953 no
C11 . C12 . 1.368(4) yes
C11 . H111 . 0.949 no
C12 . C13 . 1.496(4) yes
C12 . C14 . 1.401(4) yes
C14 . C15 . 1.416(3) yes
C16 . C17 . 1.505(4) yes
C16 . H161 . 0.957 no
C16 . H162 . 0.945 no
C17 . C18 . 1.392(4) yes
C17 . C22 . 1.377(3) yes
C18 . C19 . 1.389(4) yes
C18 . H181 . 0.952 no
C19 . C20 . 1.383(4) yes
C19 . C53 . 1.530(4) yes
C20 . C21 . 1.387(3) yes
C20 . H201 . 0.954 no
C21 . C22 . 1.379(3) yes
C21 . C23 . 1.505(4) yes
C22 . H221 . 0.946 no
C23 . H231 . 0.952 no
C23 . H232 . 0.950 no
C24 . C25 . 1.467(3) yes
C25 . C26 . 1.406(3) yes
C25 . C36 . 1.424(3) yes
C26 . C27 . 1.411(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.370(3) yes
C27 . H271 . 0.948 no
C28 . C29 . 1.486(3) yes
C28 . C37 . 1.407(3) yes
C30 . C31 . 1.468(3) yes
C31 . C32 . 1.407(3) yes
C31 . C37 . 1.420(3) yes
C32 . C33 . 1.418(3) yes
C32 . H321 . 0.946 no
C33 . C34 . 1.374(3) yes
C33 . H331 . 0.946 no
C34 . C35 . 1.480(3) yes
C34 . C36 . 1.414(3) yes
C36 . C37 . 1.406(3) yes
C38 . C39 . 1.505(3) yes
C38 . H381 . 0.951 no
C38 . H382 . 0.951 no
C39 . C40 . 1.389(3) yes
C39 . C44 . 1.382(3) yes
C40 . C41 . 1.389(4) yes
C40 . H401 . 0.952 no
C41 . C42 . 1.391(4) yes
C41 . C54 . 1.537(3) yes
C42 . C43 . 1.388(3) yes
C42 . H421 . 0.955 no
C43 . C44 . 1.383(4) yes
C44 . H441 . 0.948 no
C45 . C46 . 1.536(4) yes
C45 . C47 . 1.516(4) yes
C45 . C48 . 1.520(4) yes
C45 . C67 . 1.412(10) yes
C45 . C68 . 1.526(10) yes
C45 . C69 . 1.525(10) yes
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . C50 . 1.539(4) yes
C49 . C51 . 1.520(5) yes
C49 . C52 . 1.520(4) yes
C49 . C70 . 1.538(10) yes
C49 . C71 . 1.518(10) yes
C49 . C72 . 1.524(10) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . C55 . 1.606(9) yes
C53 . C56 . 1.399(9) yes
C53 . C57 . 1.581(10) yes
C53 . C61 . 1.416(6) yes
C53 . C62 . 1.600(8) yes
C53 . C63 . 1.555(7) yes
C54 . C58 . 1.513(7) yes
C54 . C59 . 1.560(7) yes
C54 . C60 . 1.493(6) yes
C54 . C64 . 1.495(10) yes
C54 . C65 . 1.526(9) yes
C54 . C66 . 1.560(9) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.951 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.949 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C60 . H603 . 0.949 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . H651 . 0.950 no
C65 . H652 . 0.949 no
C65 . H653 . 0.951 no
C66 . H661 . 0.950 no
C66 . H662 . 0.951 no
C66 . H663 . 0.950 no
C67 . H671 . 0.951 no
C67 . H672 . 0.949 no
C67 . H673 . 0.951 no
C68 . H681 . 0.951 no
C68 . H682 . 0.952 no
C68 . H683 . 0.948 no
C69 . H691 . 0.948 no
C69 . H692 . 0.949 no
C69 . H693 . 0.952 no
C70 . H701 . 0.950 no
C70 . H702 . 0.953 no
C70 . H703 . 0.947 no
C71 . H711 . 0.949 no
C71 . H712 . 0.952 no
C71 . H713 . 0.949 no
C72 . H721 . 0.951 no
C72 . H722 . 0.947 no
C72 . H723 . 0.952 no
O81 . C81 . 1.203(8) yes
O82 . C81 . 1.353(8) yes
O82 . C83 . 1.441(9) yes
C81 . C82 . 1.511(13) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.951 no
C82 . H823 . 0.948 no
C83 . C84 . 1.492(14) yes
C83 . H831 . 0.949 no
C83 . H832 . 0.950 no
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C84 . H843 . 0.950 no
O91 . C91 . 1.184(8) yes
O92 . C91 . 1.353(8) yes
O92 . C93 . 1.446(9) yes
C91 . C92 . 1.475(13) yes
C92 . H921 . 0.950 no
C92 . H922 . 0.951 no
C92 . H923 . 0.948 no
C93 . C94 . 1.487(13) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C94 . H941 . 0.950 no
C94 . H942 . 0.949 no
C94 . H943 . 0.949 no
H522 . H712 . 0.360 no
