#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109957.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_7109957
loop_
_publ_author_name
'Taishan Wang'
'Xiaxia Liao'
'Jizheng Wang'
'Chunru Wang'
'Mei-Yee Chan'
'Vivian Wing-Wah Yam'
_publ_section_title
;
 Indan-C60: from a crystalline molecule to photovoltaic application
;
_journal_name_full               Chem.Commun.
_journal_page_first              9923
_journal_paper_doi               10.1039/c3cc46252h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C71.5 H8 S5'
_chemical_formula_weight         1027.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.90(3)
_cell_angle_beta                 87.03(3)
_cell_angle_gamma                84.22(3)
_cell_formula_units_Z            2
_cell_length_a                   9.875(2)
_cell_length_b                   14.021(3)
_cell_length_c                   14.292(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1966.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22809
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.8682
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1128P)²+1.5822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7170
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46252h.txt
_cod_data_source_block           mx2102
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71.50 H8 S5'
_cod_database_code               7109957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C5 C 0.4230(2) 0.65476(15) 0.04423(14) 0.0214(4) Uani 1 1 d U
C6 C 0.4293(2) 0.53333(14) 0.16923(15) 0.0214(4) Uani 1 1 d U
C7 C 0.2923(2) 0.89754(15) 0.12704(15) 0.0237(4) Uani 1 1 d U
C8 C 0.4103(2) 0.94107(15) 0.10722(15) 0.0237(4) Uani 1 1 d U
C9 C 0.85989(18) 0.75185(14) 0.34776(14) 0.0179(4) Uani 1 1 d U
C10 C 0.82111(19) 0.84806(14) 0.33690(14) 0.0176(4) Uani 1 1 d U
C11 C 0.6971(2) 0.96172(14) 0.24474(15) 0.0211(4) Uani 1 1 d U
C12 C 0.6177(2) 0.97427(14) 0.16731(15) 0.0234(4) Uani 1 1 d U
C13 C 0.5700(2) 0.63748(15) 0.03048(13) 0.0219(4) Uani 1 1 d U
C14 C 0.5949(2) 0.51109(13) 0.32686(15) 0.0204(4) Uani 1 1 d U
C15 C 0.7088(2) 0.89705(14) 0.39613(14) 0.0192(4) Uani 1 1 d U
C16 C 0.17609(19) 0.81122(15) 0.24101(15) 0.0227(4) Uani 1 1 d U
C17 C 0.5207(2) 0.89258(15) 0.04870(14) 0.0230(4) Uani 1 1 d U
C18 C 0.9351(2) 0.86292(16) 0.56559(15) 0.0253(4) Uani 1 1 d U
H18 H 0.8725 0.9049 0.5329 0.030 Uiso 1 1 calc R
C19 C 0.2926(2) 0.91037(15) 0.38447(15) 0.0222(4) Uani 1 1 d U
C20 C 0.6421(2) 0.56973(15) 0.08511(14) 0.0223(4) Uani 1 1 d U
C21 C 0.2423(2) 0.82284(16) 0.40385(15) 0.0226(4) Uani 1 1 d U
C22 C 0.4216(2) 0.93105(14) 0.42063(14) 0.0211(4) Uani 1 1 d U
C23 C 0.9239(2) 0.76522(15) 0.56734(14) 0.0211(4) Uani 1 1 d U
C24 C 0.6844(2) 0.74705(14) 0.49251(13) 0.0186(4) Uani 1 1 d U
C25 C 0.4424(2) 0.77214(15) 0.49485(13) 0.0200(4) Uani 1 1 d U
C26 C 0.4927(2) 0.98410(14) 0.35099(15) 0.0212(4) Uani 1 1 d U
C27 C 0.3054(2) 0.65889(15) 0.42296(14) 0.0206(4) Uani 1 1 d U
C28 C 0.18286(19) 0.77250(16) 0.33065(15) 0.0235(4) Uani 1 1 d U
C29 C 0.2793(2) 0.80289(15) 0.08922(14) 0.0221(4) Uani 1 1 d U
C30 C 0.9784(2) 0.60193(16) 0.61262(16) 0.0287(5) Uani 1 1 d U
H30A H 0.9900 0.5697 0.6738 0.034 Uiso 1 1 calc R
H30B H 1.0341 0.5641 0.5635 0.034 Uiso 1 1 calc R
C31 C 0.5705(2) 0.51647(14) 0.15605(14) 0.0211(4) Uani 1 1 d U
C32 C 0.8425(2) 0.83080(15) 0.16430(14) 0.0213(4) Uani 1 1 d U
C33 C 0.6486(2) 0.91340(15) 0.08531(14) 0.0234(4) Uani 1 1 d U
C34 C 0.3544(2) 0.60350(15) 0.11261(14) 0.0211(4) Uani 1 1 d U
C35 C 0.5079(2) 0.80209(16) 0.01175(14) 0.0233(4) Uani 1 1 d U
C36 C 0.4707(2) 0.99154(14) 0.18068(15) 0.0232(4) Uani 1 1 d U
C37 C 0.6222(2) 0.72873(16) 0.01083(13) 0.0234(4) Uani 1 1 d U
C38 C 0.4480(2) 0.52823(14) 0.34046(14) 0.0208(4) Uani 1 1 d U
C39 C 0.7582(2) 0.84335(15) 0.08424(14) 0.0222(4) Uani 1 1 d U
C40 C 0.2076(2) 0.74982(16) 0.15947(15) 0.0224(4) Uani 1 1 d U
C41 C 0.3182(2) 0.75265(16) 0.46042(14) 0.0218(4) Uani 1 1 d U
C42 C 0.4173(2) 0.58925(15) 0.42200(14) 0.0213(4) Uani 1 1 d U
C43 C 0.8202(2) 0.67856(16) 0.10291(14) 0.0218(4) Uani 1 1 d U
C44 C 0.7451(2) 0.74868(16) 0.04605(14) 0.0222(4) Uani 1 1 d U
C45 C 0.2216(2) 0.67039(16) 0.34281(15) 0.0223(4) Uani 1 1 d U
C46 C 0.87933(19) 0.72956(15) 0.17608(14) 0.0206(4) Uani 1 1 d U
C47 C 0.8182(2) 0.70657(15) 0.52973(14) 0.0200(4) Uani 1 1 d U
C48 C 0.5445(2) 0.61028(14) 0.45985(13) 0.0187(4) Uani 1 1 d U
C49 C 0.80646(19) 0.69328(14) 0.42499(14) 0.0173(4) Uani 1 1 d U
C50 C 0.5560(2) 0.69908(15) 0.49770(13) 0.0190(4) Uani 1 1 d U
C51 C 0.8125(2) 0.88869(15) 0.24345(14) 0.0201(4) Uani 1 1 d U
C52 C 0.7700(2) 0.59114(15) 0.12163(14) 0.0207(4) Uani 1 1 d U
C53 C 0.2520(2) 0.61197(15) 0.26458(15) 0.0222(4) Uani 1 1 d U
C54 C 1.0161(2) 0.70346(16) 0.61606(14) 0.0231(4) Uani 1 1 d U
C55 C 0.4097(2) 0.99644(14) 0.27074(16) 0.0227(4) Uani 1 1 d U
C56 C 0.6546(2) 0.50471(14) 0.23619(14) 0.0200(4) Uani 1 1 d U
C57 C 0.2282(2) 0.90257(15) 0.22099(16) 0.0235(4) Uani 1 1 d U
C58 C 0.2857(2) 0.95098(15) 0.29116(15) 0.0232(4) Uani 1 1 d U
C59 C 0.7766(2) 0.55101(14) 0.21510(14) 0.0204(4) Uani 1 1 d U
C60 C 0.88544(19) 0.69129(15) 0.26595(14) 0.0188(4) Uani 1 1 d U
C61 C 0.2445(2) 0.65240(15) 0.17119(14) 0.0210(4) Uani 1 1 d U
C62 C 0.4944(2) 0.86313(15) 0.47495(14) 0.0203(4) Uani 1 1 d U
C63 C 0.3672(2) 0.53905(14) 0.26359(15) 0.0208(4) Uani 1 1 d U
C64 C 0.8269(2) 0.61542(15) 0.58898(14) 0.0236(4) Uani 1 1 d U
H64A H 0.8020 0.5601 0.5530 0.028 Uiso 1 1 calc R
H64B H 0.7667 0.6239 0.6465 0.028 Uiso 1 1 calc R
C65 C 0.83240(19) 0.60039(14) 0.28554(14) 0.0188(4) Uani 1 1 d U
C66 C 0.6414(2) 0.84794(14) 0.46513(13) 0.0180(4) Uani 1 1 d U
C67 C 0.6557(2) 0.56113(14) 0.39996(14) 0.0192(4) Uani 1 1 d U
C68 C 1.0397(2) 0.89886(18) 0.61244(16) 0.0299(5) Uani 1 1 d U
H68 H 1.0481 0.9658 0.6120 0.036 Uiso 1 1 calc R
C200 C 1.1208(2) 0.73891(18) 0.66100(16) 0.0303(5) Uani 1 1 d U
H200 H 1.1848 0.6968 0.6924 0.036 Uiso 1 1 calc R
C201 C 1.1317(2) 0.83695(19) 0.65983(17) 0.0326(5) Uani 1 1 d U
H201 H 1.2026 0.8620 0.6916 0.039 Uiso 1 1 calc R
C202 C 0.6339(2) 0.96651(14) 0.33840(15) 0.0209(4) Uani 1 1 d U
C203 C 0.3841(2) 0.75640(16) 0.03323(14) 0.0232(4) Uani 1 1 d U
C205 C 0.7741(2) 0.60353(14) 0.37966(14) 0.0186(4) Uani 1 1 d U
S3 S 1.11124(7) 0.45278(5) 0.12050(5) 0.03858(18) Uani 1 1 d U
S4 S 0.88475(7) 0.32653(5) 0.07529(5) 0.04238(19) Uani 1 1 d U
S2 S 0.78169(8) 0.79967(6) 0.79551(5) 0.0487(2) Uani 1 1 d U
S1 S 0.49785(11) 0.73793(7) 0.75798(7) 0.0641(3) Uani 1 1 d U
S5 S 0.96279(10) 0.06595(6) 0.08508(7) 0.0601(2) Uani 1 1 d U
C211 C 1.0000 0.0000 0.0000 0.0423(9) Uani 1 2 d SU
C212 C 0.9984(2) 0.38941(16) 0.09866(15) 0.0269(5) Uani 1 1 d U
C213 C 0.6400(3) 0.76894(18) 0.77716(17) 0.0399(6) Uani 1 1 d U
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'
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
C34 C5 C203 119.53(19) .
C34 C5 C13 119.81(19) .
C203 C5 C13 108.37(19) .
C31 C6 C34 120.04(19) .
C31 C6 C63 119.63(19) .
C34 C6 C63 108.05(18) .
C8 C7 C57 120.2(2) .
C8 C7 C29 119.77(19) .
C57 C7 C29 107.90(19) .
C7 C8 C36 119.9(2) .
C7 C8 C17 120.24(19) .
C36 C8 C17 107.69(19) .
C10 C9 C60 119.42(18) .
C10 C9 C49 123.74(18) .
C60 C9 C49 107.87(17) .
C9 C10 C51 119.96(18) .
C9 C10 C15 120.77(18) .
C51 C10 C15 107.45(17) .
C12 C11 C202 120.32(19) .
C12 C11 C51 120.19(19) .
C202 C11 C51 108.17(18) .
C11 C12 C36 119.75(19) .
C11 C12 C33 120.04(19) .
C36 C12 C33 108.04(19) .
C20 C13 C37 120.10(19) .
C20 C13 C5 119.89(19) .
C37 C13 C5 107.79(19) .
C56 C14 C38 119.63(19) .
C56 C14 C67 120.86(19) .
C38 C14 C67 108.31(18) .
C66 C15 C202 120.42(18) .
C66 C15 C10 120.88(18) .
C202 C15 C10 107.65(17) .
C28 C16 C40 120.03(19) .
C28 C16 C57 120.02(19) .
C40 C16 C57 108.01(19) .
C35 C17 C33 120.04(19) .
C35 C17 C8 120.01(19) .
C33 C17 C8 108.30(19) .
C23 C18 C68 119.1(2) .
C23 C18 H18 120.4 .
C68 C18 H18 120.4 .
C21 C19 C58 120.26(19) .
C21 C19 C22 120.02(19) .
C58 C19 C22 107.36(19) .
C13 C20 C31 120.12(19) .
C13 C20 C52 119.5(2) .
C31 C20 C52 108.19(18) .
C19 C21 C41 119.90(19) .
C19 C21 C28 119.7(2) .
C41 C21 C28 108.14(19) .
C62 C22 C26 119.80(18) .
C62 C22 C19 119.86(19) .
C26 C22 C19 108.52(18) .
C18 C23 C54 120.3(2) .
C18 C23 C47 131.39(19) .
C54 C23 C47 108.12(18) .
C50 C24 C66 104.79(16) .
C50 C24 C47 125.36(17) .
C66 C24 C47 128.37(17) .
C50 C24 C49 114.54(16) .
C66 C24 C49 114.34(16) .
C47 C24 C49 57.87(12) .
C41 C25 C50 121.40(19) .
C41 C25 C62 119.90(19) .
C50 C25 C62 108.65(17) .
C202 C26 C22 119.38(19) .
C202 C26 C55 120.09(19) .
C22 C26 C55 108.10(18) .
C42 C27 C41 119.36(18) .
C42 C27 C45 120.27(19) .
C41 C27 C45 108.08(19) .
C16 C28 C21 120.2(2) .
C16 C28 C45 120.10(19) .
C21 C28 C45 107.64(19) .
C203 C29 C40 119.92(19) .
C203 C29 C7 120.25(19) .
C40 C29 C7 108.04(18) .
C54 C30 C64 102.98(18) .
C54 C30 H30A 111.2 .
C64 C30 H30A 111.2 .
C54 C30 H30B 111.2 .
C64 C30 H30B 111.2 .
H30A C30 H30B 109.1 .
C6 C31 C20 119.87(19) .
C6 C31 C56 120.12(19) .
C20 C31 C56 107.81(18) .
C51 C32 C46 119.21(18) .
C51 C32 C39 120.00(19) .
C46 C32 C39 108.00(18) .
C39 C33 C17 120.10(19) .
C39 C33 C12 119.79(19) .
C17 C33 C12 107.87(19) .
C5 C34 C6 120.27(19) .
C5 C34 C61 119.75(19) .
C6 C34 C61 108.23(18) .
C17 C35 C37 119.92(19) .
C17 C35 C203 119.6(2) .
C37 C35 C203 108.06(19) .
C55 C36 C12 120.03(19) .
C55 C36 C8 120.0(2) .
C12 C36 C8 108.10(19) .
C44 C37 C35 120.1(2) .
C44 C37 C13 120.1(2) .
C35 C37 C13 108.16(19) .
C63 C38 C42 120.26(19) .
C63 C38 C14 120.18(19) .
C42 C38 C14 108.02(18) .
C33 C39 C32 120.39(19) .
C33 C39 C44 120.02(19) .
C32 C39 C44 107.70(18) .
C61 C40 C29 120.05(19) .
C61 C40 C16 119.80(19) .
C29 C40 C16 108.11(18) .
C25 C41 C21 120.20(19) .
C25 C41 C27 119.23(19) .
C21 C41 C27 108.24(18) .
C27 C42 C38 119.47(19) .
C27 C42 C48 120.56(19) .
C38 C42 C48 108.61(18) .
C52 C43 C44 119.85(19) .
C52 C43 C46 120.32(19) .
C44 C43 C46 107.79(18) .
C37 C44 C43 119.99(19) .
C37 C44 C39 119.9(2) .
C43 C44 C39 108.01(18) .
C53 C45 C27 119.99(19) .
C53 C45 C28 119.66(19) .
C27 C45 C28 107.90(18) .
C60 C46 C32 119.64(19) .
C60 C46 C43 120.07(19) .
C32 C46 C43 108.49(18) .
C24 C47 C23 125.19(18) .
C24 C47 C49 65.06(13) .
C23 C47 C49 121.30(17) .
C24 C47 C64 120.58(18) .
C23 C47 C64 104.65(16) .
C49 C47 C64 116.42(17) .
C50 C48 C42 120.16(19) .
C50 C48 C67 121.05(18) .
C42 C48 C67 107.23(17) .
C9 C49 C205 105.21(16) .
C9 C49 C47 127.86(17) .
C205 C49 C47 124.92(17) .
C9 C49 C24 115.71(16) .
C205 C49 C24 115.40(16) .
C47 C49 C24 57.07(12) .
C48 C50 C25 119.15(18) .
C48 C50 C24 123.82(18) .
C25 C50 C24 108.23(17) .
C32 C51 C11 119.58(19) .
C32 C51 C10 120.59(18) .
C11 C51 C10 108.14(18) .
C43 C52 C59 119.73(18) .
C43 C52 C20 120.51(19) .
C59 C52 C20 107.41(18) .
C45 C53 C63 119.94(19) .
C45 C53 C61 120.17(19) .
C63 C53 C61 107.92(18) .
C200 C54 C23 120.5(2) .
C200 C54 C30 128.9(2) .
C23 C54 C30 110.57(19) .
C36 C55 C26 120.05(19) .
C36 C55 C58 119.9(2) .
C26 C55 C58 108.09(19) .
C14 C56 C59 119.12(18) .
C14 C56 C31 120.19(19) .
C59 C56 C31 107.91(18) .
C58 C57 C7 119.9(2) .
C58 C57 C16 119.9(2) .
C7 C57 C16 107.94(19) .
C57 C58 C55 120.1(2) .
C57 C58 C19 119.9(2) .
C55 C58 C19 107.93(18) .
C65 C59 C56 119.41(19) .
C65 C59 C52 119.92(19) .
C56 C59 C52 108.68(18) .
C46 C60 C9 121.08(18) .
C46 C60 C65 119.58(19) .
C9 C60 C65 108.79(17) .
C40 C61 C34 120.14(19) .
C40 C61 C53 120.24(19) .
C34 C61 C53 107.83(18) .
C22 C62 C66 120.95(19) .
C22 C62 C25 120.12(19) .
C66 C62 C25 108.52(18) .
C38 C63 C6 120.25(19) .
C38 C63 C53 120.07(19) .
C6 C63 C53 107.96(18) .
C47 C64 C30 102.93(17) .
C47 C64 H64A 111.2 .
C30 C64 H64A 111.2 .
C47 C64 H64B 111.2 .
C30 C64 H64B 111.2 .
H64A C64 H64B 109.1 .
C59 C65 C205 121.41(19) .
C59 C65 C60 120.38(19) .
C205 C65 C60 108.13(17) .
C15 C66 C62 118.90(18) .
C15 C66 C24 123.78(18) .
C62 C66 C24 108.20(17) .
C205 C67 C14 119.65(19) .
C205 C67 C48 120.70(18) .
C14 C67 C48 107.83(17) .
C18 C68 C201 120.2(2) .
C18 C68 H68 119.9 .
C201 C68 H68 119.9 .
C54 C200 C201 119.2(2) .
C54 C200 H200 120.4 .
C201 C200 H200 120.4 .
C200 C201 C68 120.6(2) .
C200 C201 H201 119.7 .
C68 C201 H201 119.7 .
C26 C202 C15 120.41(19) .
C26 C202 C11 119.76(19) .
C15 C202 C11 108.58(18) .
C29 C203 C5 120.61(19) .
C29 C203 C35 120.2(2) .
C5 C203 C35 107.62(19) .
C67 C205 C65 119.48(18) .
C67 C205 C49 123.55(18) .
C65 C205 C49 108.51(17) .
S5 C211 S5 180.00(11) 2_755
S4 C212 S3 179.13(18) .
S2 C213 S1 179.6(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C34 1.399(3) .
C5 C203 1.449(3) .
C5 C13 1.450(3) .
C6 C31 1.393(3) .
C6 C34 1.443(3) .
C6 C63 1.451(3) .
C7 C8 1.386(3) .
C7 C57 1.453(3) .
C7 C29 1.454(3) .
C8 C36 1.453(3) .
C8 C17 1.452(3) .
C9 C10 1.375(3) .
C9 C60 1.443(3) .
C9 C49 1.482(3) .
C10 C51 1.454(3) .
C10 C15 1.473(3) .
C11 C12 1.390(3) .
C11 C202 1.446(3) .
C11 C51 1.453(3) .
C12 C36 1.450(3) .
C12 C33 1.452(3) .
C13 C20 1.392(3) .
C13 C37 1.449(3) .
C14 C56 1.395(3) .
C14 C38 1.449(3) .
C14 C67 1.448(3) .
C15 C66 1.383(3) .
C15 C202 1.446(3) .
C16 C28 1.393(3) .
C16 C40 1.452(3) .
C16 C57 1.450(3) .
C17 C35 1.395(3) .
C17 C33 1.448(3) .
C18 C23 1.386(3) .
C18 C68 1.395(3) .
C18 H18 0.9500 .
C19 C21 1.392(3) .
C19 C58 1.451(3) .
C19 C22 1.455(3) .
C20 C31 1.455(3) .
C20 C52 1.450(3) .
C21 C41 1.447(3) .
C21 C28 1.445(3) .
C22 C62 1.394(3) .
C22 C26 1.438(3) .
C23 C54 1.403(3) .
C23 C47 1.512(3) .
C24 C50 1.493(3) .
C24 C66 1.493(3) .
C24 C47 1.507(3) .
C24 C49 1.628(3) .
C25 C41 1.397(3) .
C25 C50 1.443(3) .
C25 C62 1.445(3) .
C26 C202 1.394(3) .
C26 C55 1.444(3) .
C27 C42 1.399(3) .
C27 C41 1.440(3) .
C27 C45 1.447(3) .
C28 C45 1.457(3) .
C29 C203 1.384(3) .
C29 C40 1.446(3) .
C30 C54 1.509(3) .
C30 C64 1.543(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C56 1.449(3) .
C32 C51 1.395(3) .
C32 C46 1.441(3) .
C32 C39 1.449(3) .
C33 C39 1.386(3) .
C34 C61 1.451(3) .
C35 C37 1.448(3) .
C35 C203 1.455(3) .
C36 C55 1.391(3) .
C37 C44 1.391(3) .
C38 C63 1.390(3) .
C38 C42 1.448(3) .
C39 C44 1.456(3) .
C40 C61 1.390(3) .
C42 C48 1.450(3) .
C43 C52 1.388(3) .
C43 C44 1.446(3) .
C43 C46 1.447(3) .
C45 C53 1.389(3) .
C46 C60 1.393(3) .
C47 C49 1.521(3) .
C47 C64 1.530(3) .
C48 C50 1.376(3) .
C48 C67 1.471(3) .
C49 C205 1.487(3) .
C52 C59 1.451(3) .
C53 C63 1.451(3) .
C53 C61 1.452(3) .
C54 C200 1.379(3) .
C55 C58 1.453(3) .
C56 C59 1.443(3) .
C57 C58 1.388(3) .
C59 C65 1.391(3) .
C60 C65 1.447(3) .
C62 C66 1.445(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C205 1.434(3) .
C67 C205 1.382(3) .
C68 C201 1.394(4) .
C68 H68 0.9500 .
C200 C201 1.390(4) .
C200 H200 0.9500 .
C201 H201 0.9500 .
S3 C212 1.537(2) .
S4 C212 1.546(2) .
S2 C213 1.540(3) .
S1 C213 1.548(3) .
S5 C211 1.5355(11) .
C211 S5 1.5355(11) 2_755
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
C57 C7 C8 C36 0.3(3)
C29 C7 C8 C36 -137.7(2)
C57 C7 C8 C17 138.1(2)
C29 C7 C8 C17 0.2(3)
C60 C9 C10 C51 -2.9(3)
C49 C9 C10 C51 -146.09(19)
C60 C9 C10 C15 135.32(19)
C49 C9 C10 C15 -7.8(3)
C202 C11 C12 C36 -0.5(3)
C51 C11 C12 C36 138.8(2)
C202 C11 C12 C33 -138.4(2)
C51 C11 C12 C33 0.9(3)
C34 C5 C13 C20 0.2(3)
C203 C5 C13 C20 142.32(19)
C34 C5 C13 C37 -142.12(19)
C203 C5 C13 C37 0.0(2)
C9 C10 C15 C66 1.2(3)
C51 C10 C15 C66 143.96(19)
C9 C10 C15 C202 -142.88(18)
C51 C10 C15 C202 -0.1(2)
C7 C8 C17 C35 0.4(3)
C36 C8 C17 C35 142.76(19)
C7 C8 C17 C33 -142.75(19)
C36 C8 C17 C33 -0.4(2)
C37 C13 C20 C31 137.6(2)
C5 C13 C20 C31 -0.2(3)
C37 C13 C20 C52 -0.3(3)
C5 C13 C20 C52 -138.1(2)
C58 C19 C21 C41 137.7(2)
C22 C19 C21 C41 0.3(3)
C58 C19 C21 C28 -0.1(3)
C22 C19 C21 C28 -137.5(2)
C21 C19 C22 C62 -0.2(3)
C58 C19 C22 C62 -142.44(19)
C21 C19 C22 C26 142.60(19)
C58 C19 C22 C26 0.4(2)
C68 C18 C23 C54 0.3(3)
C68 C18 C23 C47 175.3(2)
C62 C22 C26 C202 0.3(3)
C19 C22 C26 C202 -142.54(19)
C62 C22 C26 C55 142.41(19)
C19 C22 C26 C55 -0.4(2)
C40 C16 C28 C21 138.0(2)
C57 C16 C28 C21 -0.3(3)
C40 C16 C28 C45 0.0(3)
C57 C16 C28 C45 -138.3(2)
C19 C21 C28 C16 0.2(3)
C41 C21 C28 C16 -142.10(19)
C19 C21 C28 C45 142.73(19)
C41 C21 C28 C45 0.5(2)
C8 C7 C29 C203 -0.3(3)
C57 C7 C29 C203 -142.85(19)
C8 C7 C29 C40 142.58(19)
C57 C7 C29 C40 0.0(2)
C34 C6 C31 C20 0.0(3)
C63 C6 C31 C20 -137.8(2)
C34 C6 C31 C56 137.8(2)
C63 C6 C31 C56 0.0(3)
C13 C20 C31 C6 0.0(3)
C52 C20 C31 C6 142.15(19)
C13 C20 C31 C56 -142.37(19)
C52 C20 C31 C56 -0.3(2)
C35 C17 C33 C39 -0.4(3)
C8 C17 C33 C39 142.72(19)
C35 C17 C33 C12 -142.60(19)
C8 C17 C33 C12 0.5(2)
C11 C12 C33 C39 -0.5(3)
C36 C12 C33 C39 -142.81(19)
C11 C12 C33 C17 141.83(19)
C36 C12 C33 C17 -0.5(2)
C203 C5 C34 C6 -138.1(2)
C13 C5 C34 C6 -0.2(3)
C203 C5 C34 C61 0.5(3)
C13 C5 C34 C61 138.4(2)
C31 C6 C34 C5 0.1(3)
C63 C6 C34 C5 142.21(19)
C31 C6 C34 C61 -142.75(19)
C63 C6 C34 C61 -0.6(2)
C33 C17 C35 C37 0.6(3)
C8 C17 C35 C37 -138.3(2)
C33 C17 C35 C203 138.1(2)
C8 C17 C35 C203 -0.8(3)
C11 C12 C36 C55 0.6(3)
C33 C12 C36 C55 143.05(19)
C11 C12 C36 C8 -142.19(19)
C33 C12 C36 C8 0.2(2)
C7 C8 C36 C55 -0.2(3)
C17 C8 C36 C55 -142.75(19)
C7 C8 C36 C12 142.60(19)
C17 C8 C36 C12 0.1(2)
C17 C35 C37 C44 -0.5(3)
C203 C35 C37 C44 -142.36(19)
C17 C35 C37 C13 142.55(19)
C203 C35 C37 C13 0.7(2)
C20 C13 C37 C44 0.4(3)
C5 C13 C37 C44 142.64(19)
C20 C13 C37 C35 -142.68(19)
C5 C13 C37 C35 -0.4(2)
C56 C14 C38 C63 -0.5(3)
C67 C14 C38 C63 143.51(19)
C56 C14 C38 C42 -143.90(18)
C67 C14 C38 C42 0.2(2)
C17 C33 C39 C32 -138.1(2)
C12 C33 C39 C32 -0.3(3)
C17 C33 C39 C44 0.2(3)
C12 C33 C39 C44 137.9(2)
C51 C32 C39 C33 0.7(3)
C46 C32 C39 C33 142.01(19)
C51 C32 C39 C44 -142.01(19)
C46 C32 C39 C44 -0.7(2)
C203 C29 C40 C61 0.4(3)
C7 C29 C40 C61 -142.56(19)
C203 C29 C40 C16 142.93(19)
C7 C29 C40 C16 -0.1(2)
C28 C16 C40 C61 0.0(3)
C57 C16 C40 C61 142.71(19)
C28 C16 C40 C29 -142.61(19)
C57 C16 C40 C29 0.1(2)
C50 C25 C41 C21 -140.7(2)
C62 C25 C41 C21 0.8(3)
C50 C25 C41 C27 -3.0(3)
C62 C25 C41 C27 138.6(2)
C19 C21 C41 C25 -0.6(3)
C28 C21 C41 C25 141.53(19)
C19 C21 C41 C27 -142.50(19)
C28 C21 C41 C27 -0.3(2)
C42 C27 C41 C25 0.1(3)
C45 C27 C41 C25 -142.23(19)
C42 C27 C41 C21 142.45(19)
C45 C27 C41 C21 0.1(2)
C41 C27 C42 C38 -138.28(19)
C45 C27 C42 C38 -0.5(3)
C41 C27 C42 C48 1.1(3)
C45 C27 C42 C48 138.9(2)
C63 C38 C42 C27 0.3(3)
C14 C38 C42 C27 143.59(18)
C63 C38 C42 C48 -143.49(19)
C14 C38 C42 C48 -0.2(2)
C35 C37 C44 C43 138.3(2)
C13 C37 C44 C43 -0.4(3)
C35 C37 C44 C39 0.3(3)
C13 C37 C44 C39 -138.4(2)
C52 C43 C44 C37 0.5(3)
C46 C43 C44 C37 -142.22(19)
C52 C43 C44 C39 142.85(19)
C46 C43 C44 C39 0.2(2)
C33 C39 C44 C37 -0.1(3)
C32 C39 C44 C37 142.79(19)
C33 C39 C44 C43 -142.55(19)
C32 C39 C44 C43 0.4(2)
C42 C27 C45 C53 0.1(3)
C41 C27 C45 C53 142.12(19)
C42 C27 C45 C28 -141.75(19)
C41 C27 C45 C28 0.2(2)
C16 C28 C45 C53 0.1(3)
C21 C28 C45 C53 -142.47(18)
C16 C28 C45 C27 142.18(19)
C21 C28 C45 C27 -0.4(2)
C51 C32 C46 C60 -0.5(3)
C39 C32 C46 C60 -142.11(18)
C51 C32 C46 C43 142.47(18)
C39 C32 C46 C43 0.8(2)
C52 C43 C46 C60 -0.3(3)
C44 C43 C46 C60 142.14(18)
C52 C43 C46 C32 -143.10(18)
C44 C43 C46 C32 -0.6(2)
C50 C24 C47 C23 -149.13(19)
C66 C24 C47 C23 14.8(3)
C49 C24 C47 C23 111.9(2)
C50 C24 C47 C49 99.0(2)
C66 C24 C47 C49 -97.1(2)
C50 C24 C47 C64 -8.2(3)
C66 C24 C47 C64 155.73(19)
C49 C24 C47 C64 -107.2(2)
C18 C23 C47 C24 -10.0(3)
C54 C23 C47 C24 165.47(19)
C18 C23 C47 C49 70.0(3)
C54 C23 C47 C49 -114.6(2)
C18 C23 C47 C64 -155.8(2)
C54 C23 C47 C64 19.6(2)
C27 C42 C48 C50 0.4(3)
C38 C42 C48 C50 143.70(18)
C27 C42 C48 C67 -143.18(19)
C38 C42 C48 C67 0.1(2)
C10 C9 C49 C205 134.84(19)
C60 C9 C49 C205 -11.9(2)
C10 C9 C49 C47 -60.8(3)
C60 C9 C49 C47 152.43(19)
C10 C9 C49 C24 6.2(3)
C60 C9 C49 C24 -140.52(16)
C24 C47 C49 C9 98.7(2)
C23 C47 C49 C9 -18.8(3)
C64 C47 C49 C9 -148.01(19)
C24 C47 C49 C205 -99.9(2)
C23 C47 C49 C205 142.7(2)
C64 C47 C49 C205 13.4(3)
C23 C47 C49 C24 -117.5(2)
C64 C47 C49 C24 113.3(2)
C50 C24 C49 C9 122.34(18)
C66 C24 C49 C9 1.4(2)
C47 C24 C49 C9 -119.98(19)
C50 C24 C49 C205 -1.1(2)
C66 C24 C49 C205 -122.06(18)
C47 C24 C49 C205 116.58(19)
C50 C24 C49 C47 -117.68(19)
C66 C24 C49 C47 121.36(19)
C42 C48 C50 C25 -3.1(3)
C67 C48 C50 C25 135.43(19)
C42 C48 C50 C24 -146.72(19)
C67 C48 C50 C24 -8.2(3)
C41 C25 C50 C48 4.5(3)
C62 C25 C50 C48 -140.83(18)
C41 C25 C50 C24 153.20(18)
C62 C25 C50 C24 7.9(2)
C66 C24 C50 C48 134.62(19)
C47 C24 C50 C48 -58.3(3)
C49 C24 C50 C48 8.5(3)
C66 C24 C50 C25 -12.3(2)
C47 C24 C50 C25 154.74(18)
C49 C24 C50 C25 -138.40(16)
C46 C32 C51 C11 -137.38(19)
C39 C32 C51 C11 -0.4(3)
C46 C32 C51 C10 1.3(3)
C39 C32 C51 C10 138.4(2)
C12 C11 C51 C32 -0.5(3)
C202 C11 C51 C32 143.22(18)
C12 C11 C51 C10 -143.77(19)
C202 C11 C51 C10 -0.1(2)
C9 C10 C51 C32 0.4(3)
C15 C10 C51 C32 -142.76(18)
C9 C10 C51 C11 143.26(18)
C15 C10 C51 C11 0.1(2)
C44 C43 C52 C59 -137.9(2)
C46 C43 C52 C59 0.2(3)
C44 C43 C52 C20 -0.4(3)
C46 C43 C52 C20 137.6(2)
C13 C20 C52 C43 0.3(3)
C31 C20 C52 C43 -142.07(19)
C13 C20 C52 C59 142.35(19)
C31 C20 C52 C59 -0.1(2)
C27 C45 C53 C63 0.4(3)
C28 C45 C53 C63 137.9(2)
C27 C45 C53 C61 -137.8(2)
C28 C45 C53 C61 -0.3(3)
C18 C23 C54 C200 -1.5(3)
C47 C23 C54 C200 -177.49(19)
C18 C23 C54 C30 176.67(19)
C47 C23 C54 C30 0.6(2)
C64 C30 C54 C200 157.7(2)
C64 C30 C54 C23 -20.3(2)
C12 C36 C55 C26 -0.1(3)
C8 C36 C55 C26 138.3(2)
C12 C36 C55 C58 -138.4(2)
C8 C36 C55 C58 0.0(3)
C202 C26 C55 C36 -0.5(3)
C22 C26 C55 C36 -142.31(19)
C202 C26 C55 C58 142.11(19)
C22 C26 C55 C58 0.3(2)
C38 C14 C56 C59 137.85(19)
C67 C14 C56 C59 -1.7(3)
C38 C14 C56 C31 0.9(3)
C67 C14 C56 C31 -138.7(2)
C6 C31 C56 C14 -0.6(3)
C20 C31 C56 C14 141.70(19)
C6 C31 C56 C59 -141.82(19)
C20 C31 C56 C59 0.5(2)
C8 C7 C57 C58 -0.1(3)
C29 C7 C57 C58 142.24(19)
C8 C7 C57 C16 -142.31(19)
C29 C7 C57 C16 0.1(2)
C28 C16 C57 C58 0.4(3)
C40 C16 C57 C58 -142.28(19)
C28 C16 C57 C7 142.62(19)
C40 C16 C57 C7 -0.1(2)
C7 C57 C58 C55 -0.1(3)
C16 C57 C58 C55 137.6(2)
C7 C57 C58 C19 -138.1(2)
C16 C57 C58 C19 -0.4(3)
C36 C55 C58 C57 0.1(3)
C26 C55 C58 C57 -142.57(19)
C36 C55 C58 C19 142.62(19)
C26 C55 C58 C19 -0.1(2)
C21 C19 C58 C57 0.3(3)
C22 C19 C58 C57 142.38(19)
C21 C19 C58 C55 -142.29(19)
C22 C19 C58 C55 -0.2(2)
C14 C56 C59 C65 0.4(3)
C31 C56 C59 C65 142.13(19)
C14 C56 C59 C52 -142.22(18)
C31 C56 C59 C52 -0.5(2)
C43 C52 C59 C65 0.3(3)
C20 C52 C59 C65 -142.07(19)
C43 C52 C59 C56 142.72(18)
C20 C52 C59 C56 0.3(2)
C32 C46 C60 C9 -2.1(3)
C43 C46 C60 C9 -140.77(19)
C32 C46 C60 C65 138.69(19)
C43 C46 C60 C65 0.0(3)
C10 C9 C60 C46 3.8(3)
C49 C9 C60 C46 152.25(18)
C10 C9 C60 C65 -140.65(18)
C49 C9 C60 C65 7.8(2)
C29 C40 C61 C34 -0.4(3)
C16 C40 C61 C34 -138.57(19)
C29 C40 C61 C53 138.0(2)
C16 C40 C61 C53 -0.1(3)
C5 C34 C61 C40 -0.1(3)
C6 C34 C61 C40 143.00(19)
C5 C34 C61 C53 -143.05(18)
C6 C34 C61 C53 0.0(2)
C45 C53 C61 C40 0.3(3)
C63 C53 C61 C40 -142.33(19)
C45 C53 C61 C34 143.23(19)
C63 C53 C61 C34 0.6(2)
C26 C22 C62 C66 2.6(3)
C19 C22 C62 C66 141.30(19)
C26 C22 C62 C25 -138.27(19)
C19 C22 C62 C25 0.4(3)
C41 C25 C62 C22 -0.7(3)
C50 C25 C62 C22 145.23(18)
C41 C25 C62 C66 -145.93(18)
C50 C25 C62 C66 0.0(2)
C42 C38 C63 C6 138.9(2)
C14 C38 C63 C6 0.0(3)
C42 C38 C63 C53 0.3(3)
C14 C38 C63 C53 -138.6(2)
C31 C6 C63 C38 0.3(3)
C34 C6 C63 C38 -142.00(19)
C31 C6 C63 C53 143.31(19)
C34 C6 C63 C53 1.0(2)
C45 C53 C63 C38 -0.6(3)
C61 C53 C63 C38 142.09(19)
C45 C53 C63 C6 -143.73(19)
C61 C53 C63 C6 -1.0(2)
C24 C47 C64 C30 -178.99(18)
C23 C47 C64 C30 -31.2(2)
C49 C47 C64 C30 105.7(2)
C54 C30 C64 C47 31.0(2)
C56 C59 C65 C205 2.2(3)
C52 C59 C65 C205 140.66(19)
C56 C59 C65 C60 -139.09(19)
C52 C59 C65 C60 -0.6(3)
C46 C60 C65 C59 0.5(3)
C9 C60 C65 C59 145.59(18)
C46 C60 C65 C205 -145.36(18)
C9 C60 C65 C205 -0.2(2)
C202 C15 C66 C62 3.5(3)
C10 C15 C66 C62 -136.04(19)
C202 C15 C66 C24 146.50(19)
C10 C15 C66 C24 6.9(3)
C22 C62 C66 C15 -4.6(3)
C25 C62 C66 C15 140.34(18)
C22 C62 C66 C24 -152.77(18)
C25 C62 C66 C24 -7.9(2)
C50 C24 C66 C15 -134.01(19)
C47 C24 C66 C15 59.5(3)
C49 C24 C66 C15 -7.8(3)
C50 C24 C66 C62 12.3(2)
C47 C24 C66 C62 -154.21(19)
C49 C24 C66 C62 138.52(16)
C56 C14 C67 C205 0.3(3)
C38 C14 C67 C205 -143.23(19)
C56 C14 C67 C48 143.45(18)
C38 C14 C67 C48 -0.1(2)
C50 C48 C67 C205 -0.5(3)
C42 C48 C67 C205 142.67(19)
C50 C48 C67 C14 -143.21(19)
C42 C48 C67 C14 0.0(2)
C23 C18 C68 C201 0.4(3)
C23 C54 C200 C201 1.9(3)
C30 C54 C200 C201 -175.9(2)
C54 C200 C201 C68 -1.2(4)
C18 C68 C201 C200 0.1(4)
C22 C26 C202 C15 -1.3(3)
C55 C26 C202 C15 -138.9(2)
C22 C26 C202 C11 138.26(19)
C55 C26 C202 C11 0.7(3)
C66 C15 C202 C26 -0.6(3)
C10 C15 C202 C26 143.60(18)
C66 C15 C202 C11 -144.21(18)
C10 C15 C202 C11 0.0(2)
C12 C11 C202 C26 -0.2(3)
C51 C11 C202 C26 -143.81(18)
C12 C11 C202 C15 143.65(19)
C51 C11 C202 C15 0.0(2)
C40 C29 C203 C5 0.0(3)
C7 C29 C203 C5 138.5(2)
C40 C29 C203 C35 -138.6(2)
C7 C29 C203 C35 -0.1(3)
C34 C5 C203 C29 -0.5(3)
C13 C5 C203 C29 -142.69(19)
C34 C5 C203 C35 142.67(19)
C13 C5 C203 C35 0.5(2)
C17 C35 C203 C29 0.6(3)
C37 C35 C203 C29 142.64(19)
C17 C35 C203 C5 -142.73(19)
C37 C35 C203 C5 -0.7(2)
C14 C67 C205 C65 2.3(3)
C48 C67 C205 C65 -136.10(19)
C14 C67 C205 C49 146.63(19)
C48 C67 C205 C49 8.2(3)
C59 C65 C205 C67 -3.6(3)
C60 C65 C205 C67 141.82(18)
C59 C65 C205 C49 -152.78(18)
C60 C65 C205 C49 -7.4(2)
C9 C49 C205 C67 -135.81(19)
C47 C49 C205 C67 59.3(3)
C24 C49 C205 C67 -7.0(3)
C9 C49 C205 C65 11.8(2)
C47 C49 C205 C65 -153.08(18)
C24 C49 C205 C65 140.65(16)
