#------------------------------------------------------------------------------
#$Date: 2016-03-13 15:25:55 +0200 (Sun, 13 Mar 2016) $
#$Revision: 178180 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/28/1542808.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_1542808
loop_
_publ_author_name
'Dubey, Ritesh'
'Desiraju, Gautam R.'
_publ_section_title
;
 Combinatorial selection of molecular conformations and supramolecular
 synthons in quercetin cocrystal landscapes: a route to ternary solids
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first              402
_journal_page_last               408
_journal_paper_doi               10.1107/S2052252515009884
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C69 H50 N6 O14 S6'
_chemical_formula_weight         1379.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.246(7)
_cell_angle_beta                 90.204(6)
_cell_angle_gamma                98.776(7)
_cell_formula_units_Z            2
_cell_length_a                   12.547(2)
_cell_length_b                   13.299(2)
_cell_length_c                   18.490(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3040.5(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'Yellow Red'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0877P)²+2.2248P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9440
_reflns_number_total             13902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lc5063.cif
_cod_data_source_block           QBP_TTF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_cell_volume        3040.5(9)
_cod_database_code               1542808
_publcif_datablock.id            {f1fc3360-95eb-435b-a909-1e50daf33af1}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.39764(6) 0.09172(6) 0.42113(4) 0.02333(19) Uani 1 1 d . .
S2 S 0.43288(7) 0.14268(7) 0.57952(4) 0.0262(2) Uani 1 1 d . .
S3 S 0.65489(7) 0.14950(7) 0.39598(5) 0.0256(2) Uani 1 1 d . .
S4 S 0.69273(7) 0.19190(6) 0.55484(5) 0.0259(2) Uani 1 1 d . .
O7 O 0.12473(16) -0.22271(16) 0.76185(11) 0.0188(5) Uani 1 1 d . .
O6 O 0.25996(19) 0.24133(18) 0.72198(13) 0.0283(6) Uani 1 1 d . .
O14 O 0.11503(16) 0.31605(15) 0.33420(11) 0.0187(5) Uani 1 1 d . .
O1 O 0.2160(2) -0.55859(18) 0.73842(14) 0.0285(6) Uani 1 1 d . .
O13 O -0.00457(18) -0.14436(18) 0.38910(13) 0.0225(5) Uani 1 1 d . .
O10 O 0.38566(17) 0.40896(17) 0.22100(12) 0.0238(5) Uani 1 1 d . .
O8 O 0.03169(19) 0.65271(17) 0.36606(14) 0.0262(6) Uani 1 1 d . .
O11 O 0.34057(19) 0.21009(17) 0.25171(13) 0.0232(5) Uani 1 1 d . .
O9 O 0.33887(19) 0.59617(18) 0.23237(14) 0.0279(6) Uani 1 1 d . .
O4 O -0.06711(19) -0.10746(17) 0.87447(13) 0.0262(5) Uani 1 1 d . .
O12 O 0.15849(19) -0.12891(16) 0.29277(13) 0.0246(5) Uani 1 1 d . .
O5 O 0.07218(19) 0.22260(17) 0.79526(14) 0.0292(6) Uani 1 1 d . .
O2 O -0.0777(2) -0.4951(2) 0.88345(17) 0.0422(8) Uani 1 1 d . .
C8 C -0.0145(2) -0.1790(2) 0.84042(17) 0.0200(7) Uani 1 1 d . .
O3 O -0.1230(2) -0.30972(18) 0.89685(14) 0.0344(6) Uani 1 1 d . .
C6 C 0.0198(2) -0.3555(2) 0.82422(17) 0.0211(7) Uani 1 1 d . .
C1 C 0.1044(2) -0.3229(2) 0.77792(16) 0.0182(6) Uani 1 1 d . .
C22 C 0.3018(2) 0.3824(2) 0.25605(16) 0.0188(6) Uani 1 1 d . .
C24 C 0.1813(2) 0.2459(2) 0.31101(16) 0.0177(6) Uani 1 1 d . .
C14 C 0.2619(2) 0.0629(2) 0.72423(17) 0.0212(7) Uani 1 1 d . .
H14 H 0.3290 0.0707 0.7000 0.025 Uiso 1 1 calc R U
C19 C 0.1844(2) 0.6236(2) 0.29936(18) 0.0214(7) Uani 1 1 d . .
H19 H 0.1987 0.6943 0.2920 0.026 Uiso 1 1 calc R U
C18 C 0.0944(2) 0.5847(2) 0.33931(18) 0.0208(7) Uani 1 1 d . .
C26 C 0.1740(2) 0.0553(2) 0.30185(16) 0.0184(6) Uani 1 1 d . .
H26 H 0.2307 0.0613 0.2678 0.022 Uiso 1 1 calc R U
C64 C 0.4909(2) 0.1323(2) 0.49310(16) 0.0186(6) Uani 1 1 d . .
C7 C -0.0452(2) -0.2846(2) 0.85585(17) 0.0217(7) Uani 1 1 d . .
C25 C 0.1373(2) 0.1439(2) 0.33251(17) 0.0177(6) Uani 1 1 d . .
C23 C 0.2730(2) 0.2768(2) 0.27363(16) 0.0185(6) Uani 1 1 d . .
C28 C 0.0434(2) -0.0505(2) 0.37124(16) 0.0169(6) Uani 1 1 d . .
C11 C 0.0670(2) 0.0393(2) 0.79583(16) 0.0183(6) Uani 1 1 d . .
H11 H -0.0001 0.0317 0.8201 0.022 Uiso 1 1 calc R U
N5 N -0.2342(2) -0.1388(2) 0.96415(16) 0.0271(6) Uani 1 1 d . .
C12 C 0.1141(2) 0.1353(2) 0.77842(17) 0.0208(7) Uani 1 1 d . .
C16 C 0.1399(2) 0.4174(2) 0.32190(16) 0.0173(6) Uani 1 1 d . .
C29 C 0.0083(2) 0.0366(2) 0.40234(17) 0.0193(6) Uani 1 1 d . .
H29 H -0.0479 0.0305 0.4368 0.023 Uiso 1 1 calc R U
C63 C 0.5979(3) 0.1549(2) 0.48312(17) 0.0212(7) Uani 1 1 d . .
C2 C 0.1701(2) -0.3882(2) 0.74665(17) 0.0207(7) Uani 1 1 d . .
H2 H 0.2251 -0.3646 0.7141 0.025 Uiso 1 1 calc R U
C27 C 0.1279(2) -0.0404(2) 0.32099(16) 0.0172(6) Uani 1 1 d . .
C30 C 0.0545(2) 0.1325(2) 0.38354(17) 0.0190(6) Uani 1 1 d . .
H30 H 0.0297 0.1914 0.4055 0.023 Uiso 1 1 calc R U
C9 C 0.0692(2) -0.1505(2) 0.79582(16) 0.0175(6) Uani 1 1 d . .
C10 C 0.1166(2) -0.0475(2) 0.77831(16) 0.0185(6) Uani 1 1 d . .
C17 C 0.0717(2) 0.4815(2) 0.35094(17) 0.0201(7) Uani 1 1 d . .
H17 H 0.0109 0.4558 0.3782 0.024 Uiso 1 1 calc R U
C21 C 0.2309(2) 0.4521(2) 0.28174(17) 0.0191(6) Uani 1 1 d . .
C3 C 0.1534(3) -0.4895(2) 0.76428(18) 0.0228(7) Uani 1 1 d . .
C66 C 0.3004(3) 0.1018(3) 0.54760(19) 0.0261(7) Uani 1 1 d . .
H66 H 0.2413 0.0966 0.5798 0.031 Uiso 1 1 calc R U
C15 C 0.2154(2) -0.0329(2) 0.74257(16) 0.0198(7) Uani 1 1 d . .
H15 H 0.2512 -0.0898 0.7307 0.024 Uiso 1 1 calc R U
N6 N -0.6658(2) -0.1079(2) 1.20788(16) 0.0296(7) Uani 1 1 d . .
C20 C 0.2520(2) 0.5585(2) 0.27089(17) 0.0211(7) Uani 1 1 d . .
C4 C 0.0710(3) -0.5256(3) 0.81020(19) 0.0263(8) Uani 1 1 d . .
H4 H 0.0610 -0.5949 0.8216 0.032 Uiso 1 1 calc R U
C5 C 0.0040(3) -0.4604(3) 0.83919(19) 0.0263(8) Uani 1 1 d . .
C13 C 0.2119(2) 0.1474(2) 0.74069(17) 0.0203(7) Uani 1 1 d . .
C56 C -0.4965(3) -0.1278(3) 1.11161(18) 0.0246(7) Uani 1 1 d . .
C53 C -0.4051(3) -0.1355(3) 1.06085(18) 0.0240(7) Uani 1 1 d . .
C65 C 0.2858(3) 0.0785(2) 0.47714(18) 0.0246(7) Uani 1 1 d . .
H65 H 0.2156 0.0551 0.4574 0.030 Uiso 1 1 calc R U
C62 C 0.8038(3) 0.2101(3) 0.4980(2) 0.0323(8) Uani 1 1 d . .
H62 H 0.8743 0.2330 0.5173 0.039 Uiso 1 1 calc R U
C57 C -0.4976(3) -0.1654(3) 1.1790(2) 0.0356(9) Uani 1 1 d . .
H57 H -0.4399 -0.1978 1.1945 0.043 Uiso 1 1 calc R U
C61 C 0.7870(3) 0.1912(3) 0.4274(2) 0.0307(8) Uani 1 1 d . .
H61 H 0.8452 0.2001 0.3946 0.037 Uiso 1 1 calc R U
C59 C -0.6623(3) -0.0669(3) 1.1433(2) 0.0395(9) Uani 1 1 d . .
H59 H -0.7183 -0.0301 1.1313 0.047 Uiso 1 1 calc R U
C54 C -0.3004(3) -0.1067(3) 1.0838(2) 0.0335(9) Uani 1 1 d . .
H54 H -0.2844 -0.0857 1.1333 0.040 Uiso 1 1 calc R U
C58 C -0.5843(3) -0.1554(3) 1.2242(2) 0.0370(9) Uani 1 1 d . .
H58 H -0.5852 -0.1845 1.2697 0.044 Uiso 1 1 calc R U
C55 C -0.2177(3) -0.1081(3) 1.0343(2) 0.0367(9) Uani 1 1 d . .
H55 H -0.1457 -0.0861 1.0511 0.044 Uiso 1 1 calc R U
C60 C -0.5807(3) -0.0759(3) 1.0932(2) 0.0383(9) Uani 1 1 d . .
H60 H -0.5822 -0.0474 1.0477 0.046 Uiso 1 1 calc R U
C52 C -0.4208(3) -0.1728(3) 0.9893(2) 0.0414(10) Uani 1 1 d . .
H52 H -0.4916 -0.1979 0.9713 0.050 Uiso 1 1 calc R U
C51 C -0.3337(3) -0.1737(3) 0.9438(2) 0.0416(10) Uani 1 1 d . .
H51 H -0.3468 -0.2012 0.8951 0.050 Uiso 1 1 calc R U
S5 S 0.33793(8) 0.44470(8) 0.03989(5) 0.0394(3) Uani 1 1 d . .
S6 S 0.44065(9) 0.41358(8) -0.10252(5) 0.0390(3) Uani 1 1 d . .
C67 C 0.4538(3) 0.4708(3) -0.0128(2) 0.0304(8) Uani 1 1 d . .
C68 C 0.3041(4) 0.3692(3) -0.0959(2) 0.0458(10) Uani 1 1 d . .
H68 H 0.2637 0.3362 -0.1368 0.055 Uiso 1 1 calc R U
C69 C 0.2573(3) 0.3823(4) -0.0323(2) 0.0464(11) Uani 1 1 d . .
H69 H 0.1828 0.3587 -0.0262 0.056 Uiso 1 1 calc R U
C34 C 0.4753(3) 0.3830(3) 0.39775(19) 0.0271(8) Uani 1 1 d . .
H34 H 0.4504 0.3160 0.4113 0.033 Uiso 1 1 calc R U
N2 N 0.1384(2) 0.4173(2) 0.55352(15) 0.0245(6) Uani 1 1 d . .
N1 N 0.6065(2) 0.4933(2) 0.33453(15) 0.0233(6) Uani 1 1 d . .
C33 C 0.4212(2) 0.4643(2) 0.42080(16) 0.0175(6) Uani 1 1 d . .
C36 C 0.3232(2) 0.4474(2) 0.46646(17) 0.0194(6) Uani 1 1 d . .
C32 C 0.4630(3) 0.5598(3) 0.39829(19) 0.0265(8) Uani 1 1 d . .
H32 H 0.4286 0.6171 0.4117 0.032 Uiso 1 1 calc R U
C31 C 0.5546(3) 0.5714(3) 0.35633(19) 0.0270(8) Uani 1 1 d . .
H31 H 0.5821 0.6375 0.3423 0.032 Uiso 1 1 calc R U
C38 C 0.1810(3) 0.5093(3) 0.5347(2) 0.0363(9) Uani 1 1 d . .
H38 H 0.1472 0.5657 0.5515 0.044 Uiso 1 1 calc R U
C40 C 0.2785(3) 0.3517(3) 0.4857(2) 0.0332(9) Uani 1 1 d . .
H40 H 0.3102 0.2937 0.4695 0.040 Uiso 1 1 calc R U
C37 C 0.2715(3) 0.5281(3) 0.4922(2) 0.0324(9) Uani 1 1 d . .
H37 H 0.2981 0.5957 0.4807 0.039 Uiso 1 1 calc R U
C39 C 0.1880(3) 0.3400(3) 0.5286(2) 0.0316(8) Uani 1 1 d . .
H39 H 0.1594 0.2732 0.5409 0.038 Uiso 1 1 calc R U
C35 C 0.5659(3) 0.4019(3) 0.3548(2) 0.0294(8) Uani 1 1 d . .
H35 H 0.6010 0.3459 0.3391 0.035 Uiso 1 1 calc R U
N3 N 0.5459(2) 0.2524(2) 0.18685(16) 0.0285(7) Uani 1 1 d . .
C43 C 0.7038(3) 0.2416(3) 0.0791(2) 0.0283(8) Uani 1 1 d . .
N4 N 0.9165(3) 0.2080(2) -0.1014(2) 0.0429(9) Uani 1 1 d . .
C50 C 0.8463(3) 0.1583(3) 0.0132(2) 0.0370(9) Uani 1 1 d . .
H50 H 0.8464 0.1130 0.0506 0.044 Uiso 1 1 calc R U
C45 C 0.5883(3) 0.1676(3) 0.17096(19) 0.0291(8) Uani 1 1 d . .
H45 H 0.5640 0.1098 0.1971 0.035 Uiso 1 1 calc R U
C44 C 0.6664(3) 0.1589(3) 0.11818(19) 0.0306(8) Uani 1 1 d . .
H44 H 0.6937 0.0964 0.1091 0.037 Uiso 1 1 calc R U
C49 C 0.9123(3) 0.1497(3) -0.0458(2) 0.0384(10) Uani 1 1 d . .
H49 H 0.9578 0.0987 -0.0467 0.046 Uiso 1 1 calc R U
C46 C 0.7802(3) 0.2324(3) 0.0182(2) 0.0325(8) Uani 1 1 d . .
C41 C 0.5871(3) 0.3331(3) 0.1525(2) 0.0322(8) Uani 1 1 d . .
H41 H 0.5619 0.3958 0.1651 0.039 Uiso 1 1 calc R U
C42 C 0.6650(3) 0.3319(3) 0.0990(2) 0.0328(8) Uani 1 1 d . .
H42 H 0.6914 0.3925 0.0764 0.039 Uiso 1 1 calc R U
C47 C 0.7800(3) 0.2930(3) -0.0423(2) 0.0435(10) Uani 1 1 d . .
H47 H 0.7336 0.3432 -0.0430 0.052 Uiso 1 1 calc R U
C48 C 0.8479(3) 0.2785(3) -0.1003(2) 0.0439(10) Uani 1 1 d . .
H48 H 0.8464 0.3190 -0.1405 0.053 Uiso 1 1 calc R U
H11O H 0.395(3) 0.237(3) 0.235(2) 0.037(12) Uiso 1 1 d . .
H12O H 0.217(3) -0.119(3) 0.267(2) 0.043(12) Uiso 1 1 d . .
H5O H 0.020(4) 0.217(3) 0.826(2) 0.050(13) Uiso 1 1 d . .
H4O H -0.113(4) -0.128(4) 0.904(3) 0.061(15) Uiso 1 1 d . .
H13O H 0.015(4) -0.188(4) 0.366(3) 0.054(15) Uiso 1 1 d . .
H8O H -0.009(4) 0.623(4) 0.390(3) 0.063(16) Uiso 1 1 d . .
H9O H 0.377(4) 0.541(4) 0.225(3) 0.078(17) Uiso 1 1 d . .
H2O H -0.101(6) -0.443(6) 0.897(4) 0.15(3) Uiso 1 1 d . .
H6O H 0.214(4) 0.288(3) 0.734(2) 0.059(14) Uiso 1 1 d . .
H1O H 0.264(4) -0.531(4) 0.719(3) 0.055(15) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C65 S1 C64 94.35(15) .
C66 S2 C64 94.56(15) .
C61 S3 C63 94.55(16) .
C62 S4 C63 94.59(17) .
C1 O7 C9 120.9(2) .
C13 O6 H6O 109(3) .
C16 O14 C24 121.7(2) .
C3 O1 H1O 109(4) .
C28 O13 H13O 113(4) .
C18 O8 H8O 106(4) .
C23 O11 H11O 113(3) .
C20 O9 H9O 104(3) .
C8 O4 H4O 116(3) .
C27 O12 H12O 113(3) .
C12 O5 H5O 115(3) .
C5 O2 H2O 103(6) .
O4 C8 C9 120.1(3) .
O4 C8 C7 118.6(3) .
C9 C8 C7 121.2(3) .
C1 C6 C5 117.1(3) .
C1 C6 C7 120.5(3) .
C5 C6 C7 122.4(3) .
O7 C1 C2 117.2(3) .
O7 C1 C6 120.1(3) .
C2 C1 C6 122.7(3) .
O10 C22 C21 123.2(3) .
O10 C22 C23 120.2(3) .
C21 C22 C23 116.6(3) .
C23 C24 O14 120.0(3) .
C23 C24 C25 129.5(3) .
O14 C24 C25 110.5(2) .
C15 C14 C13 120.9(3) .
C15 C14 H14 119.6 .
C13 C14 H14 119.6 .
C20 C19 C18 119.6(3) .
C20 C19 H19 120.2 .
C18 C19 H19 120.2 .
O8 C18 C17 122.1(3) .
O8 C18 C19 116.6(3) .
C17 C18 C19 121.3(3) .
C27 C26 C25 120.5(3) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C63 C64 S2 122.3(3) .
C63 C64 S1 123.0(2) .
S2 C64 S1 114.72(17) .
O3 C7 C6 123.2(3) .
O3 C7 C8 120.4(3) .
C6 C7 C8 116.3(3) .
C30 C25 C26 118.3(3) .
C30 C25 C24 119.9(3) .
C26 C25 C24 121.8(3) .
O11 C23 C24 121.2(3) .
O11 C23 C22 117.6(3) .
C24 C23 C22 121.2(3) .
O13 C28 C29 119.8(3) .
O13 C28 C27 120.9(3) .
C29 C28 C27 119.2(3) .
C12 C11 C10 121.3(3) .
C12 C11 H11 119.3 .
C10 C11 H11 119.3 .
C51 N5 C55 116.6(3) .
O5 C12 C11 124.5(3) .
O5 C12 C13 115.5(3) .
C11 C12 C13 120.0(3) .
O14 C16 C17 116.8(3) .
O14 C16 C21 120.4(3) .
C17 C16 C21 122.7(3) .
C28 C29 C30 120.6(3) .
C28 C29 H29 119.7 .
C30 C29 H29 119.7 .
C64 C63 S3 122.0(3) .
C64 C63 S4 123.6(3) .
S3 C63 S4 114.42(17) .
C1 C2 C3 118.2(3) .
C1 C2 H2 120.9 .
C3 C2 H2 120.9 .
O12 C27 C26 123.5(3) .
O12 C27 C28 116.1(3) .
C26 C27 C28 120.4(3) .
C29 C30 C25 121.0(3) .
C29 C30 H30 119.5 .
C25 C30 H30 119.5 .
C8 C9 O7 120.6(3) .
C8 C9 C10 128.8(3) .
O7 C9 C10 110.6(2) .
C15 C10 C11 117.5(3) .
C15 C10 C9 119.6(3) .
C11 C10 C9 122.9(3) .
C16 C17 C18 118.4(3) .
C16 C17 H17 120.8 .
C18 C17 H17 120.8 .
C16 C21 C20 117.6(3) .
C16 C21 C22 120.1(3) .
C20 C21 C22 122.3(3) .
O1 C3 C4 115.9(3) .
O1 C3 C2 122.7(3) .
C4 C3 C2 121.4(3) .
C65 C66 S2 117.6(3) .
C65 C66 H66 121.2 .
S2 C66 H66 121.2 .
C14 C15 C10 121.3(3) .
C14 C15 H15 119.4 .
C10 C15 H15 119.4 .
C58 N6 C59 116.8(3) .
O9 C20 C19 119.5(3) .
O9 C20 C21 120.0(3) .
C19 C20 C21 120.4(3) .
C5 C4 C3 119.7(3) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
O2 C5 C4 120.3(3) .
O2 C5 C6 118.9(3) .
C4 C5 C6 120.8(3) .
O6 C13 C14 119.6(3) .
O6 C13 C12 121.4(3) .
C14 C13 C12 119.0(3) .
C57 C56 C60 118.0(3) .
C57 C56 C53 121.5(3) .
C60 C56 C53 120.3(3) .
C54 C53 C52 116.4(3) .
C54 C53 C56 121.1(3) .
C52 C53 C56 122.5(3) .
C66 C65 S1 118.8(3) .
C66 C65 H65 120.6 .
S1 C65 H65 120.6 .
C61 C62 S4 118.2(3) .
C61 C62 H62 120.9 .
S4 C62 H62 120.9 .
C56 C57 C58 119.1(4) .
C56 C57 H57 120.4 .
C58 C57 H57 120.4 .
C62 C61 S3 118.2(3) .
C62 C61 H61 120.9 .
S3 C61 H61 120.9 .
N6 C59 C60 123.3(4) .
N6 C59 H59 118.3 .
C60 C59 H59 118.3 .
C53 C54 C55 119.7(3) .
C53 C54 H54 120.1 .
C55 C54 H54 120.1 .
N6 C58 C57 124.1(4) .
N6 C58 H58 117.9 .
C57 C58 H58 117.9 .
N5 C55 C54 123.3(4) .
N5 C55 H55 118.3 .
C54 C55 H55 118.3 .
C59 C60 C56 118.5(4) .
C59 C60 H60 120.7 .
C56 C60 H60 120.7 .
C53 C52 C51 120.1(4) .
C53 C52 H52 119.9 .
C51 C52 H52 119.9 .
N5 C51 C52 123.5(4) .
N5 C51 H51 118.3 .
C52 C51 H51 118.3 .
C69 S5 C67 94.53(19) .
C68 S6 C67 94.48(19) .
C67 C67 S5 123.2(4) 2_665
C67 C67 S6 122.4(4) 2_665
S5 C67 S6 114.4(2) .
C69 C68 S6 118.5(4) .
C69 C68 H68 120.8 .
S6 C68 H68 120.8 .
C68 C69 S5 117.6(3) .
C68 C69 H69 121.2 .
S5 C69 H69 121.2 .
C35 C34 C33 119.1(3) .
C35 C34 H34 120.5 .
C33 C34 H34 120.5 .
C38 N2 C39 116.0(3) .
C35 N1 C31 117.0(3) .
C32 C33 C34 116.6(3) .
C32 C33 C36 122.5(3) .
C34 C33 C36 120.9(3) .
C40 C36 C37 116.1(3) .
C40 C36 C33 122.5(3) .
C37 C36 C33 121.4(3) .
C31 C32 C33 120.2(3) .
C31 C32 H32 119.9 .
C33 C32 H32 119.9 .
N1 C31 C32 123.0(3) .
N1 C31 H31 118.5 .
C32 C31 H31 118.5 .
N2 C38 C37 124.2(3) .
N2 C38 H38 117.9 .
C37 C38 H38 117.9 .
C39 C40 C36 120.3(3) .
C39 C40 H40 119.9 .
C36 C40 H40 119.9 .
C38 C37 C36 119.6(3) .
C38 C37 H37 120.2 .
C36 C37 H37 120.2 .
N2 C39 C40 123.7(3) .
N2 C39 H39 118.1 .
C40 C39 H39 118.1 .
N1 C35 C34 124.1(3) .
N1 C35 H35 118.0 .
C34 C35 H35 118.0 .
C41 N3 C45 116.0(3) .
C44 C43 C42 116.3(3) .
C44 C43 C46 121.1(3) .
C42 C43 C46 122.5(3) .
C49 N4 C48 116.9(3) .
C46 C50 C49 120.3(4) .
C46 C50 H50 119.8 .
C49 C50 H50 119.8 .
N3 C45 C44 123.8(3) .
N3 C45 H45 118.1 .
C44 C45 H45 118.1 .
C43 C44 C45 119.8(3) .
C43 C44 H44 120.1 .
C45 C44 H44 120.1 .
N4 C49 C50 124.4(4) .
N4 C49 H49 117.8 .
C50 C49 H49 117.8 .
C50 C46 C47 116.2(3) .
C50 C46 C43 122.3(4) .
C47 C46 C43 121.1(3) .
N3 C41 C42 124.3(3) .
N3 C41 H41 117.9 .
C42 C41 H41 117.9 .
C43 C42 C41 119.5(3) .
C43 C42 H42 120.2 .
C41 C42 H42 120.2 .
C48 C47 C46 119.8(4) .
C48 C47 H47 120.1 .
C46 C47 H47 120.1 .
N4 C48 C47 122.2(4) .
N4 C48 H48 118.9 .
C47 C48 H48 118.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C65 1.742(3) .
S1 C64 1.767(3) .
S2 C66 1.754(3) .
S2 C64 1.763(3) .
S3 C61 1.749(4) .
S3 C63 1.766(3) .
S4 C62 1.747(4) .
S4 C63 1.769(3) .
O7 C1 1.373(4) .
O7 C9 1.386(3) .
O6 C13 1.371(4) .
O6 H6O 0.93(5) .
O14 C16 1.372(4) .
O14 C24 1.388(3) .
O1 C3 1.360(4) .
O1 H1O 0.76(5) .
O13 C28 1.365(4) .
O13 H13O 0.76(5) .
O10 C22 1.256(3) .
O8 C18 1.355(4) .
O8 H8O 0.76(5) .
O11 C23 1.360(4) .
O11 H11O 0.80(4) .
O9 C20 1.355(4) .
O9 H9O 0.93(5) .
O4 C8 1.358(4) .
O4 H4O 0.83(5) .
O12 C27 1.361(4) .
O12 H12O 0.88(4) .
O5 C12 1.362(4) .
O5 H5O 0.87(4) .
O2 C5 1.360(4) .
O2 H2O 0.81(7) .
C8 C9 1.364(4) .
C8 C7 1.447(4) .
O3 C7 1.258(4) .
C6 C1 1.403(4) .
C6 C5 1.426(4) .
C6 C7 1.434(4) .
C1 C2 1.384(4) .
C22 C21 1.437(4) .
C22 C23 1.456(4) .
C24 C23 1.370(4) .
C24 C25 1.468(4) .
C14 C15 1.384(4) .
C14 C13 1.384(4) .
C14 H14 0.9500 .
C19 C20 1.381(4) .
C19 C18 1.405(4) .
C19 H19 0.9500 .
C18 C17 1.392(4) .
C26 C27 1.387(4) .
C26 C25 1.410(4) .
C26 H26 0.9500 .
C64 C63 1.346(4) .
C25 C30 1.405(4) .
C28 C29 1.387(4) .
C28 C27 1.410(4) .
C11 C12 1.383(4) .
C11 C10 1.411(4) .
C11 H11 0.9500 .
N5 C51 1.307(5) .
N5 C55 1.336(5) .
C12 C13 1.408(4) .
C16 C17 1.380(4) .
C16 C21 1.401(4) .
C29 C30 1.387(4) .
C29 H29 0.9500 .
C2 C3 1.394(4) .
C2 H2 0.9500 .
C30 H30 0.9500 .
C9 C10 1.466(4) .
C10 C15 1.402(4) .
C17 H17 0.9500 .
C21 C20 1.429(4) .
C3 C4 1.391(4) .
C66 C65 1.322(5) .
C66 H66 0.9500 .
C15 H15 0.9500 .
N6 C58 1.328(5) .
N6 C59 1.346(5) .
C4 C5 1.380(4) .
C4 H4 0.9500 .
C56 C57 1.377(5) .
C56 C60 1.401(5) .
C56 C53 1.495(4) .
C53 C54 1.368(5) .
C53 C52 1.381(5) .
C65 H65 0.9500 .
C62 C61 1.320(5) .
C62 H62 0.9500 .
C57 C58 1.390(5) .
C57 H57 0.9500 .
C61 H61 0.9500 .
C59 C60 1.396(5) .
C59 H59 0.9500 .
C54 C55 1.387(5) .
C54 H54 0.9500 .
C58 H58 0.9500 .
C55 H55 0.9500 .
C60 H60 0.9500 .
C52 C51 1.383(5) .
C52 H52 0.9500 .
C51 H51 0.9500 .
S5 C69 1.750(5) .
S5 C67 1.758(4) .
S6 C68 1.733(4) .
S6 C67 1.769(4) .
C67 C67 1.355(7) 2_665
C68 C69 1.328(6) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C34 C35 1.391(4) .
C34 C33 1.403(4) .
C34 H34 0.9500 .
N2 C38 1.330(4) .
N2 C39 1.335(4) .
N1 C35 1.325(4) .
N1 C31 1.346(4) .
C33 C32 1.391(4) .
C33 C36 1.492(4) .
C36 C40 1.383(4) .
C36 C37 1.393(4) .
C32 C31 1.384(4) .
C32 H32 0.9500 .
C31 H31 0.9500 .
C38 C37 1.384(5) .
C38 H38 0.9500 .
C40 C39 1.383(5) .
C40 H40 0.9500 .
C37 H37 0.9500 .
C39 H39 0.9500 .
C35 H35 0.9500 .
N3 C41 1.325(4) .
N3 C45 1.332(4) .
C43 C44 1.384(5) .
C43 C42 1.389(5) .
C43 C46 1.492(5) .
N4 C49 1.329(5) .
N4 C48 1.367(5) .
C50 C46 1.379(5) .
C50 C49 1.381(5) .
C50 H50 0.9500 .
C45 C44 1.396(5) .
C45 H45 0.9500 .
C44 H44 0.9500 .
C49 H49 0.9500 .
C46 C47 1.427(6) .
C41 C42 1.393(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C47 C48 1.393(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
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
C14 H14 S2 0.95 2.75 3.557(3) 143.9 .
C19 H19 O12 0.95 2.48 3.367(4) 155.9 1_565
C26 H26 O11 0.95 2.27 2.907(4) 123.5 .
C11 H11 O4 0.95 2.22 2.862(4) 123.5 .
C4 H4 O5 0.95 2.47 3.342(4) 153.4 1_545
C69 H69 O3 0.95 2.61 3.152(5) 116.7 2_556
C34 H34 S1 0.95 2.97 3.905(4) 166.3 .
C37 H37 S4 0.95 2.93 3.847(4) 161.8 2_666
C41 H41 O10 0.95 2.47 3.102(4) 124.1 .
C41 H41 S6 0.95 2.87 3.626(4) 137.4 2_665
C48 H48 O2 0.95 2.52 3.050(5) 115.7 1_664
O11 H11O O10 0.80(4) 2.34(4) 2.721(3) 110(3) .
O11 H11O N3 0.80(4) 2.08(4) 2.841(4) 159(4) .
O12 H12O N6 0.88(4) 1.83(4) 2.703(3) 175(4) 1_654
O5 H5O N4 0.87(4) 1.86(5) 2.732(4) 175(4) 1_456
O4 H4O N5 0.83(5) 1.88(5) 2.680(3) 162(5) .
O13 H13O O8 0.76(5) 2.17(5) 2.807(3) 143(5) 1_545
O13 H13O O12 0.76(5) 2.34(5) 2.711(3) 112(4) .
O8 H8O N2 0.76(5) 1.96(5) 2.693(3) 162(5) 2_566
O9 H9O O10 0.93(5) 1.78(5) 2.638(3) 152(5) .
O2 H2O O3 0.81(7) 1.84(8) 2.608(4) 157(8) .
O6 H6O O1 0.93(5) 2.03(5) 2.794(3) 139(4) 1_565
O6 H6O O5 0.93(5) 2.22(5) 2.710(3) 112(3) .
O1 H1O N1 0.76(5) 1.92(5) 2.672(3) 167(5) 2_656
C14 H14 S2 0.95 2.75 3.557(3) 143.9 .
C19 H19 O12 0.95 2.48 3.367(4) 155.9 1_565
C26 H26 O11 0.95 2.27 2.907(4) 123.5 .
C11 H11 O4 0.95 2.22 2.862(4) 123.5 .
C4 H4 O5 0.95 2.47 3.342(4) 153.4 1_545
C69 H69 O3 0.95 2.61 3.152(5) 116.7 2_556
C34 H34 S1 0.95 2.97 3.905(4) 166.3 .
C37 H37 S4 0.95 2.93 3.847(4) 161.8 2_666
C41 H41 O10 0.95 2.47 3.102(4) 124.1 .
C41 H41 S6 0.95 2.87 3.626(4) 137.4 2_665
C48 H48 O2 0.95 2.52 3.050(5) 115.7 1_664
O11 H11O O10 0.80(4) 2.34(4) 2.721(3) 110(3) .
O11 H11O N3 0.80(4) 2.08(4) 2.841(4) 159(4) .
O12 H12O N6 0.88(4) 1.83(4) 2.703(3) 175(4) 1_654
O5 H5O N4 0.87(4) 1.86(5) 2.732(4) 175(4) 1_456
O4 H4O N5 0.83(5) 1.88(5) 2.680(3) 162(5) .
O13 H13O O8 0.76(5) 2.17(5) 2.807(3) 143(5) 1_545
O13 H13O O12 0.76(5) 2.34(5) 2.711(3) 112(4) .
O8 H8O N2 0.76(5) 1.96(5) 2.693(3) 162(5) 2_566
O9 H9O O10 0.93(5) 1.78(5) 2.638(3) 152(5) .
O2 H2O O3 0.81(7) 1.84(8) 2.608(4) 157(8) .
O6 H6O O1 0.93(5) 2.03(5) 2.794(3) 139(4) 1_565
O6 H6O O5 0.93(5) 2.22(5) 2.710(3) 112(3) .
O1 H1O N1 0.76(5) 1.92(5) 2.672(3) 167(5) 2_656
