# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010
data_global
#TrackingRef '- crystal data Kuhlmann.cif'
#============================================================================
_journal_coden_Cambridge 182
# 0. AUDIT DETAILS
_audit_creation_date '2009-03-19 09:01:46'
_audit_creation_method
;
PLATON
option (version :: 170209)
SHELXL97-2 & Manual Editing
;
_audit_update_record
;
?
2010-04-07 # Formatted by publCIF
;
#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name # Name of author for correspondence
;
Drs. A. Meetsma
;
_publ_contact_author_address # Address of author for correspondence
;
Crystal Structure Center, Chemical Physics,
Zernike Institute for Advanced Materials,
University of Groningen,
Nijenborgh 4,
NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email A.Meetsma@rug.nl
_publ_contact_author_fax '+31 50 3634441'
_publ_contact_author_phone '+31 50 3634368'
_publ_requested_journal 'Chemical Communications / RCS'
# Publication choise FI, CI or EI for Inorganic
# FM, CM or EM for Metal-organic
# FO, CO or EO for Organic
_publ_requested_category ?
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
Date of submission : 2010-04-07 09:01:46
Consider this CIF submission for deposition of the
X-ray structure of a manuscript to be submitted to :
Chemical Communications / RCS
(Our Compound_Identification_Code : q1549)
;
#===============================================================================
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
#===============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Improving the compatibility of Fullerene Acceptors with Fluorene-Containing
Donor-Polymers in Organic Photovoltaic Devices
;
_publ_section_title_footnote .
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
'Jan-Carlos Kuhlmann'
'de Bruyn, Paul'
'Ricardo K. M. Bouwer'
'Auke Meetsma'
'Paul W. M. Blom'
'Jan C. Hummelen'
loop_
_publ_author_address
;
Stratingh Institute for Chemistry,
University of Groningen,
Nijenborgh 4,
9747 AG Groningen,
The Netherlands.
Fax: +31 50 363 8751;
Tel: +31 50 363 5553;
E-mail: j.c.hummelen@rug.nl
;
;
Zernike Institute for Advanced Materials,
University of Groningen,
Nijenborgh 4,
9747 AG Groningen,
The Netherlands.
;
;
Dutch Polymer Institute,
P.O. Box 902,
5600 AX Eindhoven,
The Netherlands
;
#===============================================================================
# 4. TEXT
_publ_section_synopsis .
_publ_section_abstract
;
(type here to add abstract)
;
# Insert blank lines between paragraphs
_publ_section_comment
;
(type here to add)
;
_publ_section_exptl_prep
;
;
_publ_section_exptl_refinement
;
The hydrogen atoms were generated by geometrical considerations, constrained to
idealized geometries, and allowed to ride on the carrier atom with an
isotropic displacement parameter related to the equivalent displacement
parameter of their carrier atoms, with U~iso~(H) = 1.2U~eq~(C)
or 1.5U~eq~(methyl C). The methyl-groups were refined as rigid groups,
which were allowed to rotate freely. Assigned values of bond distances:
secondary C---H~2~ = 0.99 \%A, methyl C---H~3~ = 0.98 \%A and aromatic C---H =
0.95 \%A. N---H = 0.86 \%A.
;
_publ_section_related_literature
;
;
# Insert blank lines between references
_publ_section_references
;
Bruker, (2007). SMART (Version 5.632), SAINT-Plus (Version
7.46a) and SADABS (Version 2.10). Bruker AXS Inc., Madison, Wisconsin,
USA.
Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De
Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). SIR2004. An
improved tool for crystal structure determination and refinement. J. Appl.
Cryst. 38, 381-388.
Meetsma, A. (2009). Extended version of the program PLUTO. University of
Groningen, The Netherlands. (unpublished).
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7--13.
;
_publ_section_figure_captions
;
Fig. 1. Perspective PLUTO drawings of the molecule illustrating the
configuration and the adopted numbering scheme.
Fig. 2. Molecular packing viewed down unit cell axes.
Fig. 3. Perspective ORTEP drawing of the title compound. Displacement
ellipsoids for non-H atoms are represented at the 40% probability level. The
H-atoms have been omitted to improve clarity.
Fig. 4. Perspective PLUTO drawing showing N---H...O hydrogen bonds shown
as dashed lines.
;
_publ_section_acknowledgements
;
?
;
#===============================================================================
data_compound
_database_code_depnum_ccdc_archive 'CCDC 776856'
# 5. CHEMICAL DATA
_chemical_name_systematic
;
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C38 H50 N2 O4 S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural ?
_chemical_formula_sum 'C38 H50 N2 O4 S'
_chemical_formula_iupac ?
_chemical_formula_weight 630.89
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.464(3)
_cell_length_b 12.033(3)
_cell_length_c 14.111(4)
_cell_angle_alpha 83.464(4)
_cell_angle_beta 81.891(4)
_cell_angle_gamma 69.071(3)
_cell_volume 1795.7(8)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(1)
_cell_measurement_reflns_used 3703
_cell_measurement_theta_min 2.92
_cell_measurement_theta_max 25.45
_cell_special_details
;
The final unit cell was obtained from the xyz centroids of
3703 reflections after integration using the SAINTPLUS
software package (Bruker, 2007).
Reduced cell calculations did not indicate any higher metric lattice symmetry
and examination of the final atomic coordinates of the structure did not
yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988)
;
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.54
_exptl_crystal_size_mid 0.48
_exptl_crystal_size_min 0.44
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.167
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 680
_exptl_absorpt_coefficient_mu 0.130
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS, (Bruker, 2007))'
_exptl_absorpt_correction_T_min 0.9221
_exptl_absorpt_correction_T_max 0.9843
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
;
_diffrn_ambient_temperature 293(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine focus sealed Siemens Mo tube '
_diffrn_radiation_monochromator 'parallel mounted graphite'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_measurement_device_type
;
Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method '\f and \w scans'
_diffrn_special_details
;
Crystal into the cold nitrogen stream of the low-temparature unit
(KRYOFLEX, (Bruker, 2007)).
;
_diffrn_detector_area_resol_mean 66.06
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
# number of measured reflections (redundant set)
_diffrn_reflns_number 13180
_diffrn_reflns_av_R_equivalents 0.0233
_diffrn_reflns_av_sigmaI/netI 0.0362
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_theta_min 2.77
_diffrn_reflns_theta_max 25.35
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT-Plus & SADABS (Bruker, 2007).
;
# number of unique reflections
_reflns_number_total 6447
_reflns_number_gt 4195
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'SMART (Bruker, 2007)'
_computing_cell_refinement 'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction 'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution
;
SIR2004 (Burla et al., 2005)
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2003)
PLUTO (Meetsma, 2009)
;
_computing_publication_material 'PLATON (Spek, 2003)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.1255P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary heavy
_atom_sites_solution_secondary direct
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_chemical_absolute_configuration .
_refine_ls_abs_structure_Flack ?
_refine_ls_number_reflns 6447
_refine_ls_number_parameters 410
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0884
_refine_ls_R_factor_gt 0.0563
_refine_ls_wR_factor_ref 0.1688
_refine_ls_wR_factor_gt 0.1474
_refine_ls_goodness_of_fit_ref 1.017
_refine_ls_restrained_S_all 1.017
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.354
_refine_diff_density_min -0.266
_refine_diff_density_rms 0.044
#_vrn_publ_code_void_volume 22.4
#_vrn_publ_code_number_frames 1800
#_vrn_publ_code_frame_time_sec 10.0
#_vrn_publ_code_meas_time_hour 7.9
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani -0.05977(6) 0.30629(5) -0.08131(5) 1.000 0.0618(2) . .
O1 O Uani -0.12512(17) 0.26435(16) -0.13960(13) 1.000 0.0776(7) . .
O2 O Uani -0.12615(16) 0.38629(15) -0.00930(13) 1.000 0.0731(7) . .
O3 O Uani 0.10264(19) -0.00286(16) -0.17363(14) 1.000 0.0886(8) . .
O4 O Uani 0.17579(19) -0.18417(15) -0.22674(13) 1.000 0.0814(7) . .
N1 N Uani 0.03194(18) 0.18260(16) -0.02962(14) 1.000 0.0612(7) . .
N2 N Uani 0.10577(17) 0.19336(16) 0.03741(13) 1.000 0.0539(6) . .
C1 C Uani 0.0382(2) 0.3697(2) -0.15785(16) 1.000 0.0587(8) . .
C2 C Uani 0.1104(3) 0.3105(3) -0.2361(2) 1.000 0.0813(11) . .
C3 C Uani 0.1877(3) 0.3584(3) -0.2956(2) 1.000 0.0878(11) . .
C4 C Uani 0.1952(3) 0.4680(3) -0.27930(18) 1.000 0.0710(10) . .
C5 C Uani 0.1222(3) 0.5259(2) -0.20132(18) 1.000 0.0692(10) . .
C6 C Uani 0.0440(2) 0.4784(2) -0.14087(17) 1.000 0.0627(9) . .
C7 C Uani 0.2828(3) 0.5188(3) -0.3439(2) 1.000 0.0941(11) . .
C8 C Uani 0.1882(2) 0.0959(2) 0.06669(16) 1.000 0.0524(8) . .
C9 C Uani 0.2073(2) -0.0248(2) 0.03062(17) 1.000 0.0599(8) . .
C10 C Uani 0.2998(2) -0.0498(2) -0.05925(19) 1.000 0.0707(10) . .
C11 C Uani 0.2884(3) -0.1470(2) -0.1152(2) 1.000 0.0758(10) . .
C12 C Uani 0.1792(3) -0.1021(2) -0.17261(18) 1.000 0.0663(9) . .
C13 C Uani 0.0764(3) -0.1483(3) -0.2877(2) 1.000 0.1009(14) . .
C14 C Uani 0.2673(2) 0.10373(19) 0.13876(15) 1.000 0.0502(7) . .
C15 C Uani 0.3747(2) 0.0069(2) 0.15899(17) 1.000 0.0577(8) . .
C16 C Uani 0.4493(2) 0.0080(2) 0.22746(17) 1.000 0.0599(8) . .
C17 C Uani 0.4163(2) 0.1085(2) 0.27819(16) 1.000 0.0514(7) . .
C18 C Uani 0.3100(2) 0.20840(19) 0.25826(15) 1.000 0.0490(7) . .
C19 C Uani 0.2372(2) 0.20610(19) 0.18909(15) 1.000 0.0497(7) . .
C20 C Uani 0.4738(2) 0.1341(2) 0.35612(16) 1.000 0.0582(8) . .
C21 C Uani 0.5795(3) 0.0656(3) 0.4009(2) 1.000 0.0771(10) . .
C22 C Uani 0.6118(3) 0.1123(3) 0.4739(2) 1.000 0.0931(14) . .
C23 C Uani 0.5421(3) 0.2242(3) 0.5015(2) 1.000 0.0984(14) . .
C24 C Uani 0.4372(3) 0.2945(3) 0.4566(2) 1.000 0.0820(11) . .
C25 C Uani 0.4025(2) 0.2482(2) 0.38395(16) 1.000 0.0592(8) . .
C26 C Uani 0.2922(2) 0.3068(2) 0.32389(16) 1.000 0.0551(8) . .
C27 C Uani 0.3006(2) 0.4225(2) 0.26895(19) 1.000 0.0646(9) . .
C28 C Uani 0.4242(2) 0.4156(2) 0.21044(19) 1.000 0.0674(9) . .
C29 C Uani 0.4261(3) 0.5361(3) 0.1722(3) 1.000 0.0951(13) . .
C30 C Uani 0.5439(3) 0.5447(3) 0.1188(2) 1.000 0.0892(12) . .
C31 C Uani 0.5359(4) 0.6716(4) 0.0907(4) 1.000 0.158(2) . .
C32 C Uani 0.6373(4) 0.6978(4) 0.0474(4) 1.000 0.147(2) . .
C33 C Uani 0.1646(2) 0.3389(2) 0.38675(17) 1.000 0.0636(9) . .
C34 C Uani 0.1369(2) 0.2384(2) 0.44851(18) 1.000 0.0677(9) . .
C35 C Uani 0.0086(2) 0.2811(3) 0.50618(18) 1.000 0.0716(10) . .
C36 C Uani -0.0297(3) 0.1865(3) 0.56768(18) 1.000 0.0739(10) . .
C37 C Uani -0.1626(3) 0.2350(3) 0.6188(2) 1.000 0.0877(11) . .
C38 C Uani -0.2030(3) 0.1438(3) 0.6814(2) 1.000 0.0970(14) . .
H1 H Uiso 0.03445 0.11386 -0.04325 1.000 0.0734 . .
H2 H Uiso 0.10631 0.23766 -0.24832 1.000 0.0974 . .
H3 H Uiso 0.23606 0.31745 -0.34778 1.000 0.1053 . .
H5 H Uiso 0.12575 0.59889 -0.18917 1.000 0.0829 . .
H6 H Uiso -0.00473 0.51937 -0.08879 1.000 0.0753 . .
H7 H Uiso 0.28816 0.58537 -0.31562 1.000 0.1408 . .
H7' H Uiso 0.25129 0.54465 -0.40523 1.000 0.1408 . .
H7" H Uiso 0.36467 0.45863 -0.35220 1.000 0.1408 . .
H9 H Uiso 0.23805 -0.08701 0.08041 1.000 0.0718 . .
H9' H Uiso 0.12721 -0.02607 0.01689 1.000 0.0718 . .
H10 H Uiso 0.38457 -0.07452 -0.04142 1.000 0.0849 . .
H10' H Uiso 0.28525 0.02310 -0.10044 1.000 0.0849 . .
H11 H Uiso 0.36490 -0.17868 -0.15787 1.000 0.0909 . .
H11' H Uiso 0.27993 -0.21172 -0.07035 1.000 0.0909 . .
H13 H Uiso -0.00308 -0.11737 -0.24963 1.000 0.1510 . .
H13' H Uiso 0.07879 -0.21595 -0.31906 1.000 0.1510 . .
H13" H Uiso 0.08700 -0.08775 -0.33496 1.000 0.1510 . .
H15 H Uiso 0.39672 -0.06082 0.12508 1.000 0.0692 . .
H16 H Uiso 0.52044 -0.05768 0.23920 1.000 0.0718 . .
H19 H Uiso 0.16766 0.27277 0.17579 1.000 0.0597 . .
H21 H Uiso 0.62757 -0.01037 0.38205 1.000 0.0925 . .
H22 H Uiso 0.68201 0.06697 0.50466 1.000 0.1119 . .
H23 H Uiso 0.56528 0.25376 0.55122 1.000 0.1178 . .
H24 H Uiso 0.39115 0.37123 0.47485 1.000 0.0984 . .
H27 H Uiso 0.23532 0.45095 0.22605 1.000 0.0776 . .
H27' H Uiso 0.28163 0.48210 0.31511 1.000 0.0776 . .
H28 H Uiso 0.49216 0.37808 0.25030 1.000 0.0809 . .
H28' H Uiso 0.43821 0.36616 0.15729 1.000 0.0809 . .
H29 H Uiso 0.36010 0.57014 0.13029 1.000 0.1144 . .
H29' H Uiso 0.40427 0.58599 0.22595 1.000 0.1144 . .
H30 H Uiso 0.56318 0.50138 0.06140 1.000 0.1069 . .
H30' H Uiso 0.61218 0.50710 0.15833 1.000 0.1069 . .
H31 H Uiso 0.47017 0.70520 0.04847 1.000 0.1894 . .
H31' H Uiso 0.50712 0.71466 0.14848 1.000 0.1894 . .
H32 H Uiso 0.69576 0.68572 0.09339 1.000 0.2207 . .
H32' H Uiso 0.61084 0.77954 0.02242 1.000 0.2207 . .
H32" H Uiso 0.67712 0.64678 -0.00407 1.000 0.2207 . .
H33 H Uiso 0.15995 0.39952 0.42840 1.000 0.0764 . .
H33' H Uiso 0.09866 0.37435 0.34489 1.000 0.0764 . .
H34 H Uiso 0.20084 0.20306 0.49205 1.000 0.0813 . .
H34' H Uiso 0.14018 0.17718 0.40793 1.000 0.0813 . .
H35 H Uiso 0.00729 0.34097 0.54731 1.000 0.0860 . .
H35' H Uiso -0.05389 0.31969 0.46196 1.000 0.0860 . .
H36 H Uiso 0.02892 0.15109 0.61520 1.000 0.0887 . .
H36' H Uiso -0.02486 0.12414 0.52774 1.000 0.0887 . .
H37 H Uiso -0.16738 0.29832 0.65773 1.000 0.1052 . .
H37' H Uiso -0.22091 0.26973 0.57099 1.000 0.1052 . .
H38 H Uiso -0.19706 0.07994 0.64387 1.000 0.1457 . .
H38' H Uiso -0.28828 0.17987 0.70867 1.000 0.1457 . .
H38" H Uiso -0.14953 0.11303 0.73192 1.000 0.1457 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0556(4) 0.0555(4) 0.0755(4) -0.0125(3) -0.0232(3) -0.0124(3)
O1 0.0719(12) 0.0713(11) 0.0984(13) -0.0092(10) -0.0408(10) -0.0227(9)
O2 0.0618(11) 0.0662(11) 0.0849(12) -0.0199(9) -0.0079(9) -0.0100(9)
O3 0.0982(15) 0.0633(12) 0.0980(14) -0.0280(10) -0.0390(12) -0.0030(11)
O4 0.0981(14) 0.0630(11) 0.0852(12) -0.0222(10) -0.0250(11) -0.0198(10)
N1 0.0623(12) 0.0515(11) 0.0750(12) -0.0067(10) -0.0282(10) -0.0176(10)
N2 0.0532(11) 0.0533(11) 0.0587(11) -0.0085(9) -0.0162(9) -0.0176(9)
C1 0.0619(15) 0.0528(14) 0.0604(14) -0.0094(11) -0.0244(12) -0.0104(12)
C2 0.094(2) 0.0732(18) 0.0847(19) -0.0325(16) -0.0072(17) -0.0315(17)
C3 0.099(2) 0.094(2) 0.0764(18) -0.0325(17) 0.0017(18) -0.0368(19)
C4 0.0767(18) 0.0750(18) 0.0613(15) -0.0020(14) -0.0188(14) -0.0228(15)
C5 0.089(2) 0.0544(14) 0.0630(15) -0.0049(13) -0.0174(15) -0.0199(14)
C6 0.0721(17) 0.0537(14) 0.0584(14) -0.0103(12) -0.0150(13) -0.0122(13)
C7 0.107(2) 0.103(2) 0.0700(18) 0.0019(17) -0.0098(18) -0.036(2)
C8 0.0524(13) 0.0488(13) 0.0559(13) -0.0053(10) -0.0075(11) -0.0163(11)
C9 0.0579(15) 0.0578(14) 0.0658(14) -0.0031(12) -0.0130(12) -0.0204(12)
C10 0.0582(16) 0.0738(17) 0.0795(17) -0.0132(14) -0.0109(14) -0.0185(13)
C11 0.0715(18) 0.0660(16) 0.0830(18) -0.0251(14) -0.0122(15) -0.0080(14)
C12 0.0725(17) 0.0569(15) 0.0676(15) -0.0161(13) -0.0073(14) -0.0168(14)
C13 0.124(3) 0.089(2) 0.097(2) -0.0211(18) -0.048(2) -0.028(2)
C14 0.0515(13) 0.0506(12) 0.0502(12) -0.0017(10) -0.0080(10) -0.0193(11)
C15 0.0575(14) 0.0474(13) 0.0656(14) -0.0079(11) -0.0104(12) -0.0126(11)
C16 0.0534(14) 0.0500(13) 0.0711(15) 0.0007(12) -0.0170(12) -0.0094(11)
C17 0.0464(12) 0.0539(13) 0.0549(12) 0.0023(10) -0.0092(10) -0.0192(11)
C18 0.0459(12) 0.0495(12) 0.0525(12) -0.0021(10) -0.0062(10) -0.0176(10)
C19 0.0461(12) 0.0483(12) 0.0539(12) -0.0022(10) -0.0106(10) -0.0138(10)
C20 0.0536(14) 0.0674(16) 0.0591(14) 0.0016(12) -0.0144(12) -0.0263(12)
C21 0.0658(17) 0.0847(19) 0.0812(18) 0.0015(15) -0.0283(15) -0.0211(15)
C22 0.080(2) 0.109(3) 0.096(2) -0.0018(19) -0.0464(18) -0.0274(19)
C23 0.093(2) 0.131(3) 0.088(2) -0.016(2) -0.0409(19) -0.045(2)
C24 0.0724(18) 0.098(2) 0.0816(18) -0.0236(16) -0.0175(15) -0.0283(16)
C25 0.0554(14) 0.0709(16) 0.0583(14) -0.0063(12) -0.0124(12) -0.0275(13)
C26 0.0508(13) 0.0558(13) 0.0608(13) -0.0106(11) -0.0082(11) -0.0181(11)
C27 0.0594(15) 0.0573(14) 0.0794(16) -0.0148(13) -0.0076(13) -0.0198(12)
C28 0.0614(16) 0.0575(15) 0.0836(17) -0.0021(13) -0.0088(14) -0.0215(12)
C29 0.074(2) 0.0640(18) 0.142(3) 0.0144(18) -0.014(2) -0.0230(16)
C30 0.087(2) 0.096(2) 0.100(2) 0.0321(18) -0.0351(18) -0.0528(18)
C31 0.117(3) 0.116(3) 0.239(5) 0.080(3) -0.027(4) -0.062(3)
C32 0.114(3) 0.131(3) 0.206(5) 0.073(3) -0.056(3) -0.064(3)
C33 0.0570(15) 0.0696(16) 0.0651(14) -0.0164(13) -0.0050(12) -0.0200(13)
C34 0.0608(16) 0.0776(18) 0.0658(15) -0.0118(13) -0.0036(13) -0.0245(14)
C35 0.0599(16) 0.0905(19) 0.0652(15) -0.0130(14) -0.0050(13) -0.0253(14)
C36 0.0743(18) 0.0874(19) 0.0658(15) -0.0119(15) -0.0038(14) -0.0346(16)
C37 0.076(2) 0.100(2) 0.0853(19) -0.0028(17) -0.0006(16) -0.0326(18)
C38 0.094(2) 0.122(3) 0.084(2) 0.0011(19) -0.0012(18) -0.054(2)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.425(2) . . yes
S1 O2 1.4211(19) . . yes
S1 N1 1.644(2) . . yes
S1 C1 1.759(3) . . yes
O3 C12 1.203(3) . . yes
O4 C12 1.330(3) . . yes
O4 C13 1.437(4) . . yes
N1 N2 1.400(3) . . yes
N2 C8 1.283(3) . . yes
N1 H1 0.8600 . . no
C1 C2 1.383(4) . . no
C1 C6 1.382(3) . . no
C2 C3 1.367(5) . . no
C3 C4 1.398(5) . . no
C4 C5 1.377(4) . . no
C4 C7 1.506(5) . . no
C5 C6 1.377(4) . . no
C8 C9 1.525(3) . . no
C8 C14 1.486(3) . . no
C9 C10 1.518(4) . . no
C10 C11 1.535(4) . . no
C11 C12 1.490(5) . . no
C14 C15 1.398(3) . . no
C14 C19 1.403(3) . . no
C15 C16 1.382(3) . . no
C16 C17 1.383(3) . . no
C17 C18 1.408(3) . . no
C17 C20 1.472(3) . . no
C18 C26 1.525(3) . . no
C18 C19 1.379(3) . . no
C20 C21 1.390(4) . . no
C20 C25 1.392(3) . . no
C21 C22 1.379(4) . . no
C22 C23 1.366(5) . . no
C23 C24 1.389(5) . . no
C24 C25 1.387(4) . . no
C25 C26 1.531(3) . . no
C26 C27 1.542(3) . . no
C26 C33 1.544(3) . . no
C27 C28 1.516(4) . . no
C28 C29 1.495(4) . . no
C29 C30 1.482(5) . . no
C30 C31 1.507(6) . . no
C31 C32 1.357(7) . . no
C33 C34 1.510(3) . . no
C34 C35 1.519(4) . . no
C35 C36 1.505(4) . . no
C36 C37 1.527(5) . . no
C37 C38 1.492(5) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no
C7 H7 0.9600 . . no
C7 H7' 0.9600 . . no
C7 H7" 0.9600 . . no
C9 H9 0.9700 . . no
C9 H9' 0.9700 . . no
C10 H10 0.9700 . . no
C10 H10' 0.9700 . . no
C11 H11 0.9700 . . no
C11 H11' 0.9700 . . no
C13 H13 0.9600 . . no
C13 H13' 0.9600 . . no
C13 H13" 0.9600 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C19 H19 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C27 H27 0.9700 . . no
C27 H27' 0.9700 . . no
C28 H28 0.9700 . . no
C28 H28' 0.9700 . . no
C29 H29 0.9700 . . no
C29 H29' 0.9700 . . no
C30 H30 0.9700 . . no
C30 H30' 0.9700 . . no
C31 H31 0.9700 . . no
C31 H31' 0.9700 . . no
C32 H32 0.9600 . . no
C32 H32' 0.9600 . . no
C32 H32" 0.9600 . . no
C33 H33 0.9700 . . no
C33 H33' 0.9700 . . no
C34 H34 0.9700 . . no
C34 H34' 0.9700 . . no
C35 H35 0.9700 . . no
C35 H35' 0.9700 . . no
C36 H36 0.9700 . . no
C36 H36' 0.9700 . . no
C37 H37 0.9700 . . no
C37 H37' 0.9700 . . no
C38 H38 0.9600 . . no
C38 H38' 0.9600 . . no
C38 H38" 0.9600 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.88(12) . . . yes
O1 S1 N1 103.06(11) . . . yes
O1 S1 C1 107.90(11) . . . yes
O2 S1 N1 108.60(11) . . . yes
O2 S1 C1 108.48(11) . . . yes
N1 S1 C1 107.13(11) . . . yes
C12 O4 C13 116.7(2) . . . yes
S1 N1 N2 117.52(14) . . . yes
N1 N2 C8 115.84(18) . . . yes
S1 N1 H1 121.00 . . . no
N2 N1 H1 121.00 . . . no
S1 C1 C2 119.8(2) . . . yes
S1 C1 C6 120.80(18) . . . yes
C2 C1 C6 119.4(2) . . . no
C1 C2 C3 120.3(3) . . . no
C2 C3 C4 121.1(3) . . . no
C3 C4 C7 120.7(3) . . . no
C5 C4 C7 121.5(3) . . . no
C3 C4 C5 117.8(3) . . . no
C4 C5 C6 121.6(3) . . . no
C1 C6 C5 119.8(2) . . . no
N2 C8 C9 122.9(2) . . . yes
C9 C8 C14 119.80(19) . . . no
N2 C8 C14 117.3(2) . . . yes
C8 C9 C10 111.62(19) . . . no
C9 C10 C11 112.4(2) . . . no
C10 C11 C12 112.7(2) . . . no
O4 C12 C11 112.3(2) . . . yes
O3 C12 O4 122.0(3) . . . yes
O3 C12 C11 125.6(2) . . . yes
C15 C14 C19 117.9(2) . . . no
C8 C14 C15 120.1(2) . . . no
C8 C14 C19 122.0(2) . . . no
C14 C15 C16 122.5(2) . . . no
C15 C16 C17 118.8(2) . . . no
C16 C17 C20 131.1(2) . . . no
C16 C17 C18 120.1(2) . . . no
C18 C17 C20 108.81(19) . . . no
C19 C18 C26 129.3(2) . . . no
C17 C18 C19 120.3(2) . . . no
C17 C18 C26 110.3(2) . . . no
C14 C19 C18 120.4(2) . . . no
C17 C20 C21 131.1(2) . . . no
C17 C20 C25 108.3(2) . . . no
C21 C20 C25 120.5(2) . . . no
C20 C21 C22 118.8(3) . . . no
C21 C22 C23 120.9(3) . . . no
C22 C23 C24 121.1(3) . . . no
C23 C24 C25 118.8(3) . . . no
C20 C25 C24 120.0(2) . . . no
C20 C25 C26 111.2(2) . . . no
C24 C25 C26 128.9(2) . . . no
C18 C26 C25 101.34(18) . . . no
C25 C26 C27 110.9(2) . . . no
C25 C26 C33 111.80(19) . . . no
C27 C26 C33 107.77(19) . . . no
C18 C26 C27 113.23(19) . . . no
C18 C26 C33 111.8(2) . . . no
C26 C27 C28 117.33(19) . . . no
C27 C28 C29 112.0(2) . . . no
C28 C29 C30 118.3(3) . . . no
C29 C30 C31 112.8(3) . . . no
C30 C31 C32 121.3(4) . . . no
C26 C33 C34 116.92(19) . . . no
C33 C34 C35 111.9(2) . . . no
C34 C35 C36 115.9(3) . . . no
C35 C36 C37 112.8(3) . . . no
C36 C37 C38 114.2(3) . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C4 C7 H7 109.00 . . . no
C4 C7 H7' 109.00 . . . no
C4 C7 H7" 109.00 . . . no
H7 C7 H7' 110.00 . . . no
H7 C7 H7" 110.00 . . . no
H7' C7 H7" 109.00 . . . no
C8 C9 H9 109.00 . . . no
C8 C9 H9' 109.00 . . . no
C10 C9 H9 109.00 . . . no
C10 C9 H9' 109.00 . . . no
H9 C9 H9' 108.00 . . . no
C9 C10 H10 109.00 . . . no
C9 C10 H10' 109.00 . . . no
C11 C10 H10 109.00 . . . no
C11 C10 H10' 109.00 . . . no
H10 C10 H10' 108.00 . . . no
C10 C11 H11 109.00 . . . no
C10 C11 H11' 109.00 . . . no
C12 C11 H11 109.00 . . . no
C12 C11 H11' 109.00 . . . no
H11 C11 H11' 108.00 . . . no
O4 C13 H13 109.00 . . . no
O4 C13 H13' 109.00 . . . no
O4 C13 H13" 110.00 . . . no
H13 C13 H13' 109.00 . . . no
H13 C13 H13" 110.00 . . . no
H13' C13 H13" 110.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C21 H21 121.00 . . . no
C22 C21 H21 121.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 119.00 . . . no
C24 C23 H23 119.00 . . . no
C23 C24 H24 121.00 . . . no
C25 C24 H24 121.00 . . . no
C26 C27 H27 108.00 . . . no
C26 C27 H27' 108.00 . . . no
C28 C27 H27 108.00 . . . no
C28 C27 H27' 108.00 . . . no
H27 C27 H27' 107.00 . . . no
C27 C28 H28 109.00 . . . no
C27 C28 H28' 109.00 . . . no
C29 C28 H28 109.00 . . . no
C29 C28 H28' 109.00 . . . no
H28 C28 H28' 108.00 . . . no
C28 C29 H29 108.00 . . . no
C28 C29 H29' 108.00 . . . no
C30 C29 H29 108.00 . . . no
C30 C29 H29' 108.00 . . . no
H29 C29 H29' 107.00 . . . no
C29 C30 H30 109.00 . . . no
C29 C30 H30' 109.00 . . . no
C31 C30 H30 109.00 . . . no
C31 C30 H30' 109.00 . . . no
H30 C30 H30' 108.00 . . . no
C30 C31 H31 107.00 . . . no
C30 C31 H31' 107.00 . . . no
C32 C31 H31 107.00 . . . no
C32 C31 H31' 107.00 . . . no
H31 C31 H31' 107.00 . . . no
C31 C32 H32 109.00 . . . no
C31 C32 H32' 109.00 . . . no
C31 C32 H32" 110.00 . . . no
H32 C32 H32' 109.00 . . . no
H32 C32 H32" 109.00 . . . no
H32' C32 H32" 110.00 . . . no
C26 C33 H33 108.00 . . . no
C26 C33 H33' 108.00 . . . no
C34 C33 H33 108.00 . . . no
C34 C33 H33' 108.00 . . . no
H33 C33 H33' 107.00 . . . no
C33 C34 H34 109.00 . . . no
C33 C34 H34' 109.00 . . . no
C35 C34 H34 109.00 . . . no
C35 C34 H34' 109.00 . . . no
H34 C34 H34' 108.00 . . . no
C34 C35 H35 108.00 . . . no
C34 C35 H35' 108.00 . . . no
C36 C35 H35 108.00 . . . no
C36 C35 H35' 108.00 . . . no
H35 C35 H35' 107.00 . . . no
C35 C36 H36 109.00 . . . no
C35 C36 H36' 109.00 . . . no
C37 C36 H36 109.00 . . . no
C37 C36 H36' 109.00 . . . no
H36 C36 H36' 108.00 . . . no
C36 C37 H37 109.00 . . . no
C36 C37 H37' 109.00 . . . no
C38 C37 H37 109.00 . . . no
C38 C37 H37' 109.00 . . . no
H37 C37 H37' 108.00 . . . no
C37 C38 H38 109.00 . . . no
C37 C38 H38' 109.00 . . . no
C37 C38 H38" 109.00 . . . no
H38 C38 H38' 110.00 . . . no
H38 C38 H38" 109.00 . . . no
H38' C38 H38" 109.00 . . . no
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 N2 -176.87(17) . . . . no
O2 S1 N1 N2 -47.5(2) . . . . no
C1 S1 N1 N2 69.45(19) . . . . no
O1 S1 C1 C2 -45.5(3) . . . . no
O1 S1 C1 C6 134.5(2) . . . . no
O2 S1 C1 C2 -178.0(2) . . . . no
O2 S1 C1 C6 1.9(2) . . . . no
N1 S1 C1 C2 64.9(2) . . . . no
N1 S1 C1 C6 -115.2(2) . . . . no
C13 O4 C12 O3 0.6(4) . . . . no
C13 O4 C12 C11 -177.8(2) . . . . no
S1 N1 N2 C8 -170.98(17) . . . . no
N1 N2 C8 C9 0.8(3) . . . . no
N1 N2 C8 C14 -179.30(19) . . . . no
S1 C1 C2 C3 -179.4(2) . . . . no
C6 C1 C2 C3 0.6(4) . . . . no
S1 C1 C6 C5 179.5(2) . . . . no
C2 C1 C6 C5 -0.6(4) . . . . no
C1 C2 C3 C4 -0.4(5) . . . . no
C2 C3 C4 C5 0.0(5) . . . . no
C2 C3 C4 C7 178.6(3) . . . . no
C3 C4 C5 C6 0.0(5) . . . . no
C7 C4 C5 C6 -178.6(3) . . . . no
C4 C5 C6 C1 0.3(4) . . . . no
N2 C8 C9 C10 87.9(3) . . . . no
C14 C8 C9 C10 -92.0(3) . . . . no
N2 C8 C14 C15 -166.9(2) . . . . no
N2 C8 C14 C19 13.8(3) . . . . no
C9 C8 C14 C15 13.0(3) . . . . no
C9 C8 C14 C19 -166.3(2) . . . . no
C8 C9 C10 C11 -161.0(2) . . . . no
C9 C10 C11 C12 77.9(3) . . . . no
C10 C11 C12 O3 -3.3(4) . . . . no
C10 C11 C12 O4 175.0(2) . . . . no
C8 C14 C15 C16 -177.9(2) . . . . no
C19 C14 C15 C16 1.5(4) . . . . no
C8 C14 C19 C18 177.4(2) . . . . no
C15 C14 C19 C18 -2.0(3) . . . . no
C14 C15 C16 C17 0.2(4) . . . . no
C15 C16 C17 C18 -1.4(4) . . . . no
C15 C16 C17 C20 177.8(2) . . . . no
C16 C17 C18 C19 0.9(3) . . . . no
C16 C17 C18 C26 179.4(2) . . . . no
C20 C17 C18 C19 -178.5(2) . . . . no
C20 C17 C18 C26 0.0(3) . . . . no
C16 C17 C20 C21 1.2(5) . . . . no
C16 C17 C20 C25 -178.8(2) . . . . no
C18 C17 C20 C21 -179.6(3) . . . . no
C18 C17 C20 C25 0.5(3) . . . . no
C17 C18 C19 C14 0.8(3) . . . . no
C26 C18 C19 C14 -177.3(2) . . . . no
C17 C18 C26 C25 -0.4(2) . . . . no
C17 C18 C26 C27 118.4(2) . . . . no
C17 C18 C26 C33 -119.6(2) . . . . no
C19 C18 C26 C25 177.9(2) . . . . no
C19 C18 C26 C27 -63.3(3) . . . . no
C19 C18 C26 C33 58.6(3) . . . . no
C17 C20 C21 C22 -179.4(3) . . . . no
C25 C20 C21 C22 0.6(4) . . . . no
C17 C20 C25 C24 -179.7(2) . . . . no
C17 C20 C25 C26 -0.8(3) . . . . no
C21 C20 C25 C24 0.3(4) . . . . no
C21 C20 C25 C26 179.3(2) . . . . no
C20 C21 C22 C23 -0.5(5) . . . . no
C21 C22 C23 C24 -0.4(5) . . . . no
C22 C23 C24 C25 1.2(5) . . . . no
C23 C24 C25 C20 -1.2(4) . . . . no
C23 C24 C25 C26 -180.0(3) . . . . no
C20 C25 C26 C18 0.7(2) . . . . no
C20 C25 C26 C27 -119.8(2) . . . . no
C20 C25 C26 C33 119.9(2) . . . . no
C24 C25 C26 C18 179.6(3) . . . . no
C24 C25 C26 C27 59.1(3) . . . . no
C24 C25 C26 C33 -61.2(3) . . . . no
C18 C26 C27 C28 -62.3(3) . . . . no
C25 C26 C27 C28 50.8(3) . . . . no
C33 C26 C27 C28 173.5(2) . . . . no
C18 C26 C33 C34 55.9(3) . . . . no
C25 C26 C33 C34 -57.0(3) . . . . no
C27 C26 C33 C34 -179.1(2) . . . . no
C26 C27 C28 C29 -172.0(2) . . . . no
C27 C28 C29 C30 176.1(3) . . . . no
C28 C29 C30 C31 -175.8(3) . . . . no
C29 C30 C31 C32 175.2(5) . . . . no
C26 C33 C34 C35 -179.6(2) . . . . no
C33 C34 C35 C36 178.0(2) . . . . no
C34 C35 C36 C37 -176.6(2) . . . . no
C35 C36 C37 C38 -179.3(3) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C38 3.417(4) . 1_554 no
O2 C6 3.236(3) . 2_565 no
O2 N2 2.938(3) . . no
O2 C5 3.277(3) . 2_565 no
O3 C9 3.224(3) . . no
O3 N1 3.007(3) . . no
O1 H38" 2.8200 . 1_554 no
O1 H9 2.8600 . 2_555 no
O1 H2 2.8000 . . no
O1 H29 2.7100 . 2_565 no
O2 H6 2.5500 . . no
O2 H6 2.7600 . 2_565 no
O2 H5 2.8300 . 2_565 no
O3 H1 2.3200 . . no
O3 H9' 2.7200 . . no
O3 H10' 2.5900 . . no
O3 H13 2.5300 . . no
O3 H13" 2.6500 . . no
O4 H5 2.8400 . 1_545 no
N1 O3 3.007(3) . . no
N1 C10 3.346(3) . . no
N2 O2 2.938(3) . . no
N1 H9' 2.4100 . . no
N2 H19 2.5600 . . no
C5 O2 3.277(3) . 2_565 no
C6 O2 3.236(3) . 2_565 no
C9 O3 3.224(3) . . no
C10 C15 3.511(4) . . no
C10 N1 3.346(3) . . no
C15 C10 3.511(4) . . no
C15 C38 3.550(4) . 2_556 no
C38 O1 3.417(4) . 1_556 no
C38 C15 3.550(4) . 2_556 no
C4 H30' 3.0900 . 2_665 no
C5 H30' 3.0700 . 2_665 no
C5 H32 3.0600 . 2_665 no
C6 H32 3.0500 . 2_665 no
C7 H30' 2.9700 . 2_665 no
C8 H13 3.0700 . 2_555 no
C9 H1 2.3700 . . no
C9 H15 2.5900 . . no
C10 H1 2.9700 . . no
C10 H15 2.9400 . . no
C12 H9' 2.8400 . . no
C13 H5 3.0900 . 1_545 no
C14 H32' 2.9800 . 2_665 no
C15 H10 3.0700 . . no
C15 H9 2.6500 . . no
C18 H28' 2.9300 . . no
C18 H34' 2.7500 . . no
C19 H27 3.0400 . . no
C19 H33' 3.0300 . . no
C24 H28 3.0300 . . no
C24 H33 3.0400 . . no
C24 H27' 3.0600 . . no
C25 H28 2.6400 . . no
C25 H34 2.7700 . . no
C28 H11 3.0900 . 2_655 no
H1 O3 2.3200 . . no
H1 C9 2.3700 . . no
H1 C10 2.9700 . . no
H1 H9' 1.8300 . . no
H1 H9' 2.4100 . 2_555 no
H2 O1 2.8000 . . no
H5 O4 2.8400 . 1_565 no
H5 C13 3.0900 . 1_565 no
H5 H7 2.3600 . . no
H5 O2 2.8300 . 2_565 no
H6 O2 2.5500 . . no
H6 O2 2.7600 . 2_565 no
H6 H6 2.5100 . 2_565 no
H7 H5 2.3600 . . no
H7 H30' 2.5900 . 2_665 no
H7' H35' 2.4500 . 2_565 no
H9 C15 2.6500 . . no
H9 H15 2.1400 . . no
H9 O1 2.8600 . 2_555 no
H9' O3 2.7200 . . no
H9' N1 2.4100 . . no
H9' C12 2.8400 . . no
H9' H1 1.8300 . . no
H9' H1 2.4100 . 2_555 no
H10 C15 3.0700 . . no
H10 H15 2.4000 . . no
H10' O3 2.5900 . . no
H11 C28 3.0900 . 2_655 no
H11 H28' 2.5600 . 2_655 no
H13 O3 2.5300 . . no
H13 C8 3.0700 . 2_555 no
H13' H35' 2.5900 . 2_555 no
H13" O3 2.6500 . . no
H15 C9 2.5900 . . no
H15 C10 2.9400 . . no
H15 H9 2.1400 . . no
H15 H10 2.4000 . . no
H15 H31' 2.5500 . 1_545 no
H19 N2 2.5600 . . no
H23 H37' 2.5800 . 1_655 no
H27 C19 3.0400 . . no
H27 H29 2.5300 . . no
H27 H33' 2.4600 . . no
H27' C24 3.0600 . . no
H27' H29' 2.3500 . . no
H27' H33 2.3400 . . no
H27' H37 2.5400 . 2_566 no
H28 C24 3.0300 . . no
H28 C25 2.6400 . . no
H28 H30' 2.5600 . . no
H28' C18 2.9300 . . no
H28' H11 2.5600 . 2_655 no
H29 H27 2.5300 . . no
H29 H31 2.4900 . . no
H29 O1 2.7100 . 2_565 no
H29' H27' 2.3500 . . no
H29' H31' 2.3500 . . no
H30 H32" 2.5600 . . no
H30 H30 2.4200 . 2_665 no
H30' H28 2.5600 . . no
H30' C4 3.0900 . 2_665 no
H30' C5 3.0700 . 2_665 no
H30' C7 2.9700 . 2_665 no
H30' H7 2.5900 . 2_665 no
H31 H29 2.4900 . . no
H31' H15 2.5500 . 1_565 no
H31' H29' 2.3500 . . no
H32 C5 3.0600 . 2_665 no
H32 C6 3.0500 . 2_665 no
H32' C14 2.9800 . 2_665 no
H32" H30 2.5600 . . no
H33 C24 3.0400 . . no
H33 H27' 2.3400 . . no
H33 H35 2.4800 . . no
H33' C19 3.0300 . . no
H33' H27 2.4600 . . no
H33' H35' 2.4500 . . no
H34 C25 2.7700 . . no
H34' C18 2.7500 . . no
H34' H36' 2.5600 . . no
H35 H33 2.4800 . . no
H35 H37 2.5200 . . no
H35' H33' 2.4500 . . no
H35' H37' 2.4900 . . no
H35' H7' 2.4500 . 2_565 no
H35' H13' 2.5900 . 2_555 no
H36 H38" 2.5800 . . no
H36' H34' 2.5600 . . no
H36' H38 2.5500 . . no
H37 H35 2.5200 . . no
H37 H27' 2.5400 . 2_566 no
H37' H23 2.5800 . 1_455 no
H37' H35' 2.4900 . . no
H38 H36' 2.5500 . . no
H38" O1 2.8200 . 1_556 no
H38" H36 2.5800 . . no
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
N1 H1 O3 0.8600 2.3200 3.007(3) 137.00 . yes
C6 H6 O2 0.9300 2.5500 2.921(3) 104.00 . yes
#===END of Crystallographic Information File