# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     # Address of author for correspondence
; 12050 Jefferson Avenue, Newport News, VA 23606, USA.
;
_publ_contact_author_email       spagol@wm.edu
_publ_contact_author_fax         +1-757-221-3540
_publ_contact_author_phone       +1-757-269-5732
#TrackingRef 'AMCINONIDE cif submission.cif'

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Silvina Pagola'
_publ_author_name                'Silvina Pagola'

data_amcinonide
_database_code_depnum_ccdc_archive 'CCDC 867462'

# 2. OVERALL REFINEMENT & COMPUTING DETAILS

_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69733
_exptl_absorpt_correction_type   none
_pd_proc_ls_pref_orient_corr     none
_diffrn_ambient_temperature      298

_computing_structure_solution    PSSP
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  GSAS
_refine_ls_matrix_type           full
_computing_publication_material  'Mercury 2.3'

_refine_ls_number_parameters     461
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.02
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_R_I_factor            0.0611
_pd_proc_ls_prof_wR_factor       0.0557

_refine_ls_number_restraints     456
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    2
_publ_section_exptl_refinement   
;
The atomic positions were refined using soft bond length and bond
angle restraints, 2 planarity restraints and maximum atom shift
0.1 Angstrom. The isotropic thermal displacement parameters of
all non-H atoms were refined using one group constrain, whereas
the ones of all H atoms were constrained to 1.2 times the value
refined for the non-H atoms.
The standard uncertainties of the atomic coordinates were
corrected using the procedure described in
Scott, H. G., J. Appl. Cryst. 16 (1983) 159-163.
;

# 3. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_colour                  white # use ICDD colour descriptions
_chemical_name_systematic        
; 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl
-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo
[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate
;
_chemical_name_common            
;
2-((1S,2S,4R,8S,9S,11S,12R,13S)-12'-fluoro-11'-hydroxy-9',13'-
dimethyl -16'-oxo-5',7'-dioxaspiro(cyclopentane-1,6'-pentacyclo
(10.8.0.02,9.04,8.013,18)icosane)-14',17'-dien-8'-yl)-2-oxoethyl acetate
;
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_moiety         'C28 H35 F O7'
_chemical_formula_weight         502.56

_exptl_crystal_F_000             1072.0
_exptl_crystal_density_diffrn    1.280
_cell_measurement_temperature    298

_cell_length_a                   15.7400(4)
_cell_length_b                   15.1252(4)
_cell_length_c                   10.9849(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 94.104(1)
_cell_angle_gamma                90.0
_cell_volume                     2608.48(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z

_cell_formula_units_Z            4

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O1 1.3902(9) 0.3118(14) 0.7222(24) 1.0 Uiso 0.0630(24) 2
O O2 0.8832(9) 0.0309(9) 0.8608(11) 1.0 Uiso 0.0630(24) 2
O O3 0.9169(14) -0.1125(11) 0.8396(14) 1.0 Uiso 0.0630(24) 2
O O4 0.9817(12) 0.24261(47) 0.5285(8) 1.0 Uiso 0.0630(24) 2
C C5 0.8954(18) -0.1161(18) 1.1373(17) 1.0 Uiso 0.0630(24) 2
C C6 0.8052(15) -0.1230(24) 1.0760(22) 1.0 Uiso 0.0630(24) 2
C C7 0.9276(12) -0.0501(15) 1.0448(14) 1.0 Uiso 0.0630(24) 2
C C8 0.7889(8) -0.0779(17) 0.9516(19) 1.0 Uiso 0.0630(24) 2
C C9 0.8788(8) -0.0529(11) 0.9196(9) 1.0 Uiso 0.0630(24) 2
C C10 1.2484(9) 0.3309(9) 0.6426(22) 1.0 Uiso 0.0630(24) 2
C C11 1.3237(9) 0.2776(11) 0.6778(22) 1.0 Uiso 0.0630(24) 2
C C12 1.1772(8) 0.2941(9) 0.5920(18) 1.0 Uiso 0.0630(24) 2
C C13 1.3170(8) 0.1829(11) 0.6573(21) 1.0 Uiso 0.0630(24) 2
C C14 0.9404(9) 0.1659(8) 0.7083(15) 1.0 Uiso 0.0630(24) 2
C C15 0.8657(7) 0.0138(9) 0.7340(9) 1.0 Uiso 0.0630(24) 2
C C16 1.0118(7) 0.2139(7) 0.6464(8) 1.0 Uiso 0.0630(24) 2
C C17 0.7706(7) 0.0243(11) 0.7010(14) 1.0 Uiso 0.0630(24) 2
C C18 0.8985(8) -0.0823(8) 0.7173(12) 1.0 Uiso 0.0630(24) 2
C C19 1.0946(7) 0.1591(8) 0.6414(9) 1.0 Uiso 0.0630(24) 2
C C20 1.2473(7) 0.1447(9) 0.6037(15) 1.0 Uiso 0.0630(24) 2
C C21 1.1673(7) 0.1970(9) 0.5657(9) 1.0 Uiso 0.0630(24) 2
C C22 0.9241(7) 0.0728(9) 0.6575(11) 1.0 Uiso 0.0630(24) 2
C C23 1.0081(7) 0.0213(8) 0.6801(11) 1.0 Uiso 0.0630(24) 2
C C24 1.1654(8) 0.0109(9) 0.6556(19) 1.0 Uiso 0.0630(24) 2
C C25 0.9828(11) -0.0752(8) 0.6578(19) 1.0 Uiso 0.0630(24) 2
C C26 1.0827(7) 0.0599(8) 0.6155(12) 1.0 Uiso 0.0630(24) 2
C C27 1.2424(8) 0.0461(9) 0.5921(19) 1.0 Uiso 0.0630(24) 2
C C28 1.1483(12) 0.1882(17) 0.4253(9) 1.0 Uiso 0.0630(24) 2
C C29 0.8894(12) 0.0735(17) 0.5231(12) 1.0 Uiso 0.0630(24) 2
F F30 1.1298(9) 0.1672(12) 0.7640(11) 1.0 Uiso 0.0630(24) 2
H H31 0.9257 -0.1719 1.138 1.0 Uiso 0.0756 2
H H32 0.8964 -0.0920 1.2192 1.0 Uiso 0.0756 2
H H33 0.7660 -0.098 1.1309 1.0 Uiso 0.0756 2
H H34 0.7913 -0.1851 1.066 1.0 Uiso 0.0756 2
H H35 0.9237 0.0092 1.0777 1.0 Uiso 0.0756 2
H H36 0.9872 -0.0621 1.0347 1.0 Uiso 0.0756 2
H H37 0.7623 -0.1182 0.8917 1.0 Uiso 0.0756 2
H H38 0.7534 -0.0259 0.9574 1.0 Uiso 0.0756 2
H H39 1.2503 0.3918 0.6547 1.0 Uiso 0.0756 2
H H40 1.3646 0.1479 0.6769 1.0 Uiso 0.0756 2
H H41 0.8569 -0.1197 0.6709 1.0 Uiso 0.0756 2
H H42 1.1315 0.3310 0.5695 1.0 Uiso 0.0756 2
H H43 1.0240 0.0263 0.7678 1.0 Uiso 0.0756 2
H H44 1.1584 -0.0515 0.6376 1.0 Uiso 0.0756 2
H H45 1.1765 0.0171 0.7433 1.0 Uiso 0.0756 2
H H46 0.9756 -0.0884 0.5712 1.0 Uiso 0.0756 2
H H47 1.0249 -0.1151 0.6961 1.0 Uiso 0.0756 2
H H48 0.9555 0.1622 0.7953 1.0 Uiso 0.0756 2
H H49 0.8884 0.2003 0.6965 1.0 Uiso 0.0756 2
H H50 1.2944 0.0197 0.6284 1.0 Uiso 0.0756 2
H H51 1.2371 0.0306 0.5062 1.0 Uiso 0.0756 2
H H52 1.0262 0.2669 0.6948 1.0 Uiso 0.0756 2
H H53 1.0701 0.0514 0.5276 1.0 Uiso 0.0756 2
H H54 0.900 0.017 0.486 1.0 Uiso 0.0756 2
H H55 0.917 0.119 0.480 1.0 Uiso 0.0756 2
H H56 0.8291 0.084 0.5185 1.0 Uiso 0.0756 2
H H57 1.151 0.1271 0.4022 1.0 Uiso 0.0756 2
H H58 1.190 0.222 0.3841 1.0 Uiso 0.0756 2
H H59 1.092 0.210 0.4028 1.0 Uiso 0.0756 2
O O60 0.7357(11) -0.0129(17) 0.6135(22) 1.0 Uiso 0.0630(24) 2
C C61 0.7273(11) 0.1042(15) 0.7503(14) 1.0 Uiso 0.0630(24) 2
O O62 0.7003(8) 0.1609(12) 0.6537(24) 1.0 Uiso 0.0630(24) 2
C C63 0.5767(18) 0.2098(21) 0.4998(22) 1.0 Uiso 0.0630(24) 2
C C64 0.6170(9) 0.1517(18) 0.6023(18) 1.0 Uiso 0.0630(24) 2
O O65 0.5746(11) 0.1061(18) 0.6636(22) 1.0 Uiso 0.0630(24) 2
H H66 0.6785 0.0855 0.7931 1.0 Uiso 0.0756 2
H H67 0.7665 0.1351 0.8075 1.0 Uiso 0.0756 2
H H68 0.587 0.184 0.4223 1.0 Uiso 0.0756 2
H H69 0.601 0.268 0.506 1.0 Uiso 0.0756 2
H H70 0.5164 0.213 0.507 1.0 Uiso 0.0756 2
O O71 0.9329(11) 0.4127(5) 0.6037(18) 1.0 Uiso 0.0630(24) 2
O O72 0.4641(9) 0.7210(9) 0.7495(8) 1.0 Uiso 0.0630(24) 2
O O73 0.5172(15) 0.8113(11) 0.9036(14) 1.0 Uiso 0.0630(24) 2
O O74 0.5406(9) 0.3875(12) 0.8200(22) 1.0 Uiso 0.0630(24) 2
C C75 0.5358(17) 0.8925(25) 0.5855(21) 1.0 Uiso 0.0630(24) 2
C C76 0.4457(18) 0.9149(24) 0.6201(22) 1.0 Uiso 0.0630(24) 2
C C77 0.5612(8) 0.8361(17) 0.6986(19) 1.0 Uiso 0.0630(24) 2
C C78 0.4192(11) 0.8779(12) 0.7418(19) 1.0 Uiso 0.0630(24) 2
C C79 0.4888(7) 0.8102(9) 0.7776(11) 1.0 Uiso 0.0630(24) 2
C C80 0.7963(9) 0.3604(14) 0.6374(15) 1.0 Uiso 0.0630(24) 2
C C81 0.8747(9) 0.4086(14) 0.6729(14) 1.0 Uiso 0.0630(24) 2
C C82 0.7271(8) 0.3709(11) 0.6995(15) 1.0 Uiso 0.0630(24) 2
C C83 0.8755(8) 0.4647(14) 0.7803(15) 1.0 Uiso 0.0630(24) 2
C C84 0.4991(9) 0.5343(12) 0.7496(12) 1.0 Uiso 0.0630(24) 2
C C85 0.4470(7) 0.6756(9) 0.8590(9) 1.0 Uiso 0.0630(24) 2
C C86 0.5674(7) 0.4615(11) 0.7530(11) 1.0 Uiso 0.0630(24) 2
C C87 0.3510(7) 0.6665(14) 0.8652(11) 1.0 Uiso 0.0630(24) 2
C C88 0.4907(8) 0.7330(11) 0.9634(8) 1.0 Uiso 0.0630(24) 2
C C89 0.6559(5) 0.4945(9) 0.8049(9) 1.0 Uiso 0.0630(24) 2
C C90 0.8103(7) 0.4679(12) 0.8516(14) 1.0 Uiso 0.0630(24) 2
C C91 0.7267(7) 0.4212(9) 0.8174(12) 1.0 Uiso 0.0630(24) 2
C C92 0.4960(7) 0.5851(9) 0.8697(9) 1.0 Uiso 0.0630(24) 2
C C93 0.5857(7) 0.6205(9) 0.9069(11) 1.0 Uiso 0.0630(24) 2
C C94 0.7424(8) 0.5924(12) 0.9525(19) 1.0 Uiso 0.0630(24) 2
C C95 0.5703(11) 0.6828(14) 1.0124(12) 1.0 Uiso 0.0630(24) 2
C C96 0.6550(7) 0.5496(11) 0.9225(11) 1.0 Uiso 0.0630(24) 2
C C97 0.8138(8) 0.5231(15) 0.9649(14) 1.0 Uiso 0.0630(24) 2
C C98 0.7131(14) 0.3534(14) 0.9208(18) 1.0 Uiso 0.0630(24) 2
C C99 0.4590(12) 0.5302(14) 0.9712(18) 1.0 Uiso 0.0630(24) 2
F F100 0.6825(11) 0.5506(12) 0.7106(14) 1.0 Uiso 0.0630(24) 2
H H101 0.4177 0.9242 0.8027 1.0 Uiso 0.0756 2
H H102 0.3637 0.8499 0.7319 1.0 Uiso 0.0756 2
H H103 0.5712 0.9447 0.580 1.0 Uiso 0.0756 2
H H104 0.5357 0.8589 0.5103 1.0 Uiso 0.0756 2
H H105 0.5731 0.4421 0.6689 1.0 Uiso 0.0756 2
H H106 0.9254 0.4946 0.8051 1.0 Uiso 0.0756 2
H H107 0.5600 0.6501 1.0859 1.0 Uiso 0.0756 2
H H108 0.6180 0.7225 1.0295 1.0 Uiso 0.0756 2
H H109 0.8687 0.5521 0.9763 1.0 Uiso 0.0756 2
H H110 0.8067 0.4858 1.0353 1.0 Uiso 0.0756 2
H H111 0.7414 0.6253 1.0282 1.0 Uiso 0.0756 2
H H112 0.7542 0.6338 0.8883 1.0 Uiso 0.0756 2
H H113 0.433 0.5690 1.027 1.0 Uiso 0.0756 2
H H114 0.5039 0.498 1.015 1.0 Uiso 0.0756 2
H H115 0.417 0.490 0.9357 1.0 Uiso 0.0756 2
H H116 0.4522 0.7460 1.0274 1.0 Uiso 0.0756 2
H H117 0.6421 0.5106 0.9899 1.0 Uiso 0.0756 2
H H118 0.731 0.379 0.9983 1.0 Uiso 0.0756 2
H H119 0.746 0.301 0.908 1.0 Uiso 0.0756 2
H H120 0.6539 0.338 0.920 1.0 Uiso 0.0756 2
H H121 0.6014 0.6582 0.8394 1.0 Uiso 0.0756 2
H H122 0.5099 0.5756 0.6850 1.0 Uiso 0.0756 2
H H123 0.4439 0.5076 0.7295 1.0 Uiso 0.0756 2
H H124 0.6793 0.3374 0.6756 1.0 Uiso 0.0756 2
H H125 0.5882 0.7825 0.6719 1.0 Uiso 0.0756 2
H H126 0.6037 0.8684 0.7492 1.0 Uiso 0.0756 2
H H127 0.7921 0.3291 0.5644 1.0 Uiso 0.0756 2
H H128 0.4056 0.893 0.5557 1.0 Uiso 0.0756 2
H H129 0.4402 0.9787 0.622 1.0 Uiso 0.0756 2
O O130 0.3193(11) 0.6579(22) 0.9619(14) 1.0 Uiso 0.0630(24) 2
C C131 0.2989(8) 0.6483(19) 0.7469(12) 1.0 Uiso 0.0630(24) 2
O O132 0.2127(8) 0.6320(14) 0.7646(19) 1.0 Uiso 0.0630(24) 2
C C133 0.1860(18) 0.7992(15) 0.7472(35) 1.0 Uiso 0.0630(24) 2
C C134 0.1574(11) 0.7043(14) 0.7682(22) 1.0 Uiso 0.0630(24) 2
O O135 0.0931(12) 0.6882(18) 0.8166(25) 1.0 Uiso 0.0630(24) 2
H H136 0.3028 0.6987 0.6930 1.0 Uiso 0.0756 2
H H137 0.3225 0.5975 0.7073 1.0 Uiso 0.0756 2
H H138 0.174 0.814 0.663 1.0 Uiso 0.0756 2
H H139 0.246 0.804 0.768 1.0 Uiso 0.0756 2
H H140 0.156 0.8386 0.797 1.0 Uiso 0.0756 2
H H141 0.96685 .2941 .5368 1.0 Uiso 0.0756 2
H H142 0.529 0.347 0.773 1.0 Uiso 0.0756 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
O 28.0
C 112.0
F 4.0
H 140.0

# 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
F30 C19 1.424(16) . . yes
F100 C89 1.43(2) . . yes
O1 C11 1.24(2) . . yes
O2 C9 1.43(2) . . yes
O2 C15 1.424(16) . . yes
O3 C9 1.42(2) . . yes
O3 C18 1.43(2) . . yes
O4 C16 1.415(13) . . yes
O60 C17 1.21(3) . . yes
O62 C61 1.40(3) . . yes
O62 C64 1.40(2) . . yes
O65 C64 1.20(3) . . yes
O4 H141 0.8200 . . no
O71 C81 1.23(2) . . yes
O72 C79 1.432(19) . . yes
O72 C85 1.427(15) . . yes
O73 C88 1.43(2) . . yes
O73 C79 1.42(2) . . yes
O74 C86 1.42(2) . . yes
O130 C87 1.21(2) . . yes
O132 C134 1.40(3) . . yes
O132 C131 1.406(19) . . yes
O135 C134 1.21(3) . . yes
O74 H142 0.8100 . . no
C5 C7 1.54(3) . . no
C5 C6 1.53(4) . . no
C6 C8 1.53(3) . . no
C7 C9 1.527(19) . . no
C8 C9 1.530(19) . . no
C10 C12 1.34(2) . . no
C10 C11 1.46(2) . . no
C11 C13 1.45(2) . . no
C12 C21 1.503(19) . . no
C13 C20 1.34(2) . . no
C14 C22 1.530(19) . . no
C14 C16 1.537(18) . . no
C15 C18 1.558(18) . . no
C15 C17 1.523(16) . . no
C15 C22 1.568(17) . . no
C16 C19 1.549(16) . . no
C17 C61 1.51(3) . . no
C18 C25 1.52(2) . . no
C19 C21 1.570(16) . . no
C19 C26 1.536(17) . . no
C20 C21 1.520(17) . . no
C20 C27 1.498(19) . . no
C21 C28 1.556(14) . . no
C22 C23 1.539(16) . . no
C22 C29 1.537(18) . . no
C23 C25 1.528(18) . . no
C23 C26 1.531(16) . . no
C24 C26 1.535(18) . . no
C24 C27 1.54(2) . . no
C63 C64 1.53(3) . . no
C5 H32 0.9700 . . no
C5 H31 0.9700 . . no
C6 H33 0.9700 . . no
C6 H34 0.9700 . . no
C7 H36 0.9700 . . no
C7 H35 0.9700 . . no
C8 H37 0.9700 . . no
C8 H38 0.9700 . . no
C10 H39 0.9300 . . no
C12 H42 0.9300 . . no
C13 H40 0.9300 . . no
C14 H49 0.9700 . . no
C14 H48 0.9700 . . no
C16 H52 0.9800 . . no
C18 H41 0.9800 . . no
C23 H43 0.9800 . . no
C24 H45 0.9700 . . no
C24 H44 0.9700 . . no
C25 H46 0.9700 . . no
C25 H47 0.9700 . . no
C26 H53 0.9800 . . no
C27 H50 0.9700 . . no
C27 H51 0.9700 . . no
C28 H58 0.9700 . . no
C28 H59 0.9600 . . no
C28 H57 0.9600 . . no
C29 H54 0.9700 . . no
C29 H55 0.9600 . . no
C29 H56 0.9600 . . no
C61 H67 0.9700 . . no
C61 H66 0.9700 . . no
C63 H69 0.9600 . . no
C63 H70 0.9600 . . no
C63 H68 0.9600 . . no
C75 C77 1.54(3) . . no
C75 C76 1.53(4) . . no
C76 C78 1.54(3) . . no
C77 C79 1.53(2) . . no
C78 C79 1.53(2) . . no
C80 C82 1.34(2) . . no
C80 C81 1.46(2) . . no
C81 C83 1.45(3) . . no
C82 C91 1.50(2) . . no
C83 C90 1.336(19) . . no
C84 C86 1.54(2) . . no
C84 C92 1.531(18) . . no
C85 C88 1.559(17) . . no
C85 C92 1.571(18) . . no
C85 C87 1.524(16) . . no
C86 C89 1.550(15) . . no
C87 C131 1.511(18) . . no
C88 C95 1.53(2) . . no
C89 C91 1.571(17) . . no
C89 C96 1.538(18) . . no
C90 C91 1.517(18) . . no
C90 C97 1.50(2) . . no
C91 C98 1.56(2) . . no
C92 C99 1.54(2) . . no
C92 C93 1.538(16) . . no
C93 C95 1.53(2) . . no
C93 C96 1.531(19) . . no
C94 C96 1.535(19) . . no
C94 C97 1.54(2) . . no
C133 C134 1.53(3) . . no
C75 H103 0.9700 . . no
C75 H104 0.9800 . . no
C76 H128 0.9700 . . no
C76 H129 0.9700 . . no
C77 H125 0.9700 . . no
C77 H126 0.9700 . . no
C78 H101 0.9700 . . no
C78 H102 0.9700 . . no
C80 H127 0.9300 . . no
C82 H124 0.9300 . . no
C83 H106 0.9300 . . no
C84 H122 0.9700 . . no
C84 H123 0.9700 . . no
C86 H105 0.9800 . . no
C88 H116 0.9800 . . no
C93 H121 0.9800 . . no
C94 H111 0.9700 . . no
C94 H112 0.9700 . . no
C95 H107 0.9700 . . no
C95 H108 0.9700 . . no
C96 H117 0.9800 . . no
C97 H109 0.9700 . . no
C97 H110 0.9700 . . no
C98 H118 0.9600 . . no
C98 H119 0.9600 . . no
C98 H120 0.9600 . . no
C99 H113 0.9600 . . no
C99 H114 0.9600 . . no
C99 H115 0.9600 . . no
C131 H136 0.9700 . . no
C131 H137 0.9700 . . no
C133 H138 0.9600 . . no
C133 H139 0.9600 . . no
C133 H140 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
C9 O2 C15 105.6(11) . . . yes
C9 O3 C18 108.2(14) . . . yes
C61 O62 C64 118.0(17) . . . yes
C16 O4 H141 106.00 . . . no
C79 O72 C85 109.7(9) . . . yes
C79 O73 C88 110.8(14) . . . yes
C131 O132 C134 118(2) . . . yes
C86 O74 H142 109.00 . . . no
C6 C5 C7 95.3(17) . . . no
C5 C6 C8 116.9(19) . . . no
C5 C7 C9 114.2(17) . . . no
C6 C8 C9 102.5(14) . . . no
C7 C9 C8 102.4(12) . . . no
O2 C9 O3 104.3(11) . . . yes
O2 C9 C8 113.5(14) . . . yes
O2 C9 C7 110.2(14) . . . yes
O3 C9 C8 115.1(16) . . . yes
O3 C9 C7 111.5(14) . . . yes
C11 C10 C12 121.3(13) . . . no
O1 C11 C10 121.4(17) . . . yes
C10 C11 C13 117.0(14) . . . no
O1 C11 C13 121.7(16) . . . yes
C10 C12 C21 124.0(12) . . . no
C11 C13 C20 122.9(14) . . . no
C16 C14 C22 112.5(11) . . . no
O2 C15 C22 109.9(10) . . . yes
O2 C15 C17 109.4(11) . . . yes
O2 C15 C18 104.0(10) . . . yes
C17 C15 C22 114.7(10) . . . no
C18 C15 C22 104.8(9) . . . no
C17 C15 C18 113.4(11) . . . no
O4 C16 C14 110.0(11) . . . yes
C14 C16 C19 114.0(9) . . . no
O4 C16 C19 111.1(10) . . . yes
O60 C17 C15 121.6(15) . . . yes
O60 C17 C61 117.8(15) . . . yes
C15 C17 C61 117.4(13) . . . no
O3 C18 C25 107.6(14) . . . yes
C15 C18 C25 106.9(10) . . . no
O3 C18 C15 103.5(11) . . . yes
C16 C19 C26 116.0(9) . . . no
F30 C19 C26 107.1(11) . . . yes
F30 C19 C16 101.1(9) . . . yes
F30 C19 C21 102.7(10) . . . yes
C21 C19 C26 110.0(9) . . . no
C16 C19 C21 118.1(9) . . . no
C13 C20 C21 122.2(13) . . . no
C21 C20 C27 117.3(11) . . . no
C13 C20 C27 120.2(13) . . . no
C12 C21 C28 106.5(14) . . . no
C20 C21 C28 108.9(12) . . . no
C12 C21 C20 112.5(10) . . . no
C12 C21 C19 108.9(10) . . . no
C19 C21 C28 113.5(11) . . . no
C19 C21 C20 106.6(10) . . . no
C15 C22 C23 98.9(10) . . . no
C14 C22 C29 112.5(14) . . . no
C14 C22 C15 114.7(10) . . . no
C14 C22 C23 106.7(10) . . . no
C23 C22 C29 113.6(12) . . . no
C15 C22 C29 109.7(11) . . . no
C22 C23 C25 104.3(10) . . . no
C25 C23 C26 119.3(11) . . . no
C22 C23 C26 114.3(10) . . . no
C26 C24 C27 112.5(13) . . . no
C18 C25 C23 102.9(11) . . . no
C19 C26 C23 112.0(10) . . . no
C19 C26 C24 109.2(10) . . . no
C23 C26 C24 110.2(11) . . . no
C20 C27 C24 110.1(12) . . . no
O62 C61 C17 109.8(14) . . . yes
O62 C64 O65 112(2) . . . yes
O65 C64 C63 121.8(18) . . . yes
O62 C64 C63 125(2) . . . yes
C6 C5 H31 113.00 . . . no
C7 C5 H31 113.00 . . . no
H31 C5 H32 110.00 . . . no
C6 C5 H32 113.00 . . . no
C7 C5 H32 113.00 . . . no
C8 C6 H33 108.00 . . . no
C5 C6 H34 108.00 . . . no
C5 C6 H33 108.00 . . . no
H33 C6 H34 107.00 . . . no
C8 C6 H34 108.00 . . . no
H35 C7 H36 108.00 . . . no
C5 C7 H36 109.00 . . . no
C5 C7 H35 109.00 . . . no
C9 C7 H36 109.00 . . . no
C9 C7 H35 109.00 . . . no
C6 C8 H37 111.00 . . . no
C9 C8 H37 111.00 . . . no
H37 C8 H38 109.00 . . . no
C9 C8 H38 111.00 . . . no
C6 C8 H38 111.00 . . . no
C11 C10 H39 119.00 . . . no
C12 C10 H39 119.00 . . . no
C21 C12 H42 118.00 . . . no
C10 C12 H42 118.00 . . . no
C20 C13 H40 119.00 . . . no
C11 C13 H40 118.00 . . . no
C16 C14 H49 109.00 . . . no
C16 C14 H48 109.00 . . . no
C22 C14 H48 109.00 . . . no
C22 C14 H49 109.00 . . . no
H48 C14 H49 108.00 . . . no
C14 C16 H52 107.00 . . . no
C19 C16 H52 107.00 . . . no
O4 C16 H52 107.00 . . . no
O3 C18 H41 113.00 . . . no
C15 C18 H41 113.00 . . . no
C25 C18 H41 113.00 . . . no
C26 C23 H43 106.00 . . . no
C22 C23 H43 106.00 . . . no
C25 C23 H43 106.00 . . . no
C26 C24 H44 109.00 . . . no
C27 C24 H44 109.00 . . . no
C26 C24 H45 109.00 . . . no
C27 C24 H45 109.00 . . . no
H44 C24 H45 108.00 . . . no
C18 C25 H47 111.00 . . . no
C23 C25 H46 111.00 . . . no
C23 C25 H47 111.00 . . . no
C18 C25 H46 111.00 . . . no
H46 C25 H47 109.00 . . . no
C23 C26 H53 107.00 . . . no
C24 C26 H53 109.00 . . . no
C19 C26 H53 109.00 . . . no
C24 C27 H50 110.00 . . . no
C20 C27 H51 109.00 . . . no
C24 C27 H51 110.00 . . . no
H50 C27 H51 108.00 . . . no
C20 C27 H50 110.00 . . . no
H57 C28 H59 109.00 . . . no
H58 C28 H59 110.00 . . . no
C21 C28 H59 110.00 . . . no
C21 C28 H57 110.00 . . . no
C21 C28 H58 109.00 . . . no
H57 C28 H58 110.00 . . . no
C22 C29 H54 110.00 . . . no
H55 C29 H56 110.00 . . . no
H54 C29 H56 109.00 . . . no
C22 C29 H56 109.00 . . . no
C22 C29 H55 110.00 . . . no
H54 C29 H55 109.00 . . . no
O62 C61 H66 110.00 . . . no
O62 C61 H67 110.00 . . . no
C17 C61 H67 110.00 . . . no
C17 C61 H66 110.00 . . . no
H66 C61 H67 108.00 . . . no
H68 C63 H70 109.00 . . . no
C64 C63 H70 109.00 . . . no
H68 C63 H69 110.00 . . . no
C64 C63 H68 109.00 . . . no
C64 C63 H69 110.00 . . . no
H69 C63 H70 110.00 . . . no
C76 C75 C77 96.8(17) . . . no
C75 C76 C78 117(2) . . . no
C75 C77 C79 116.0(14) . . . no
C76 C78 C79 103.6(16) . . . no
O72 C79 C77 108.7(13) . . . yes
O72 C79 C78 113.4(11) . . . yes
O73 C79 C77 110.7(14) . . . yes
O73 C79 C78 114.3(14) . . . yes
C77 C79 C78 103.4(13) . . . no
O72 C79 O73 106.4(11) . . . yes
C81 C80 C82 120.5(16) . . . no
O71 C81 C80 120.7(16) . . . yes
O71 C81 C83 120.5(16) . . . yes
C80 C81 C83 117.8(13) . . . no
C80 C82 C91 123.7(13) . . . no
C81 C83 C90 122.4(15) . . . no
C86 C84 C92 113.8(11) . . . no
O72 C85 C88 104.6(10) . . . yes
O72 C85 C92 111.2(10) . . . yes
O72 C85 C87 109.2(10) . . . yes
C87 C85 C92 113.6(12) . . . no
C88 C85 C92 104.0(9) . . . no
C87 C85 C88 113.9(10) . . . no
O74 C86 C84 110.1(11) . . . yes
O74 C86 C89 110.8(12) . . . yes
C84 C86 C89 112.8(13) . . . no
O130 C87 C85 121.4(12) . . . yes
O130 C87 C131 120.1(14) . . . yes
C85 C87 C131 117.2(10) . . . no
O73 C88 C95 108.3(14) . . . yes
C85 C88 C95 106.8(12) . . . no
O73 C88 C85 104.5(10) . . . yes
F100 C89 C91 103.9(10) . . . yes
F100 C89 C96 108.0(12) . . . yes
F100 C89 C86 103.2(10) . . . yes
C86 C89 C96 114.9(8) . . . no
C91 C89 C96 111.0(9) . . . no
C86 C89 C91 114.7(11) . . . no
C83 C90 C97 121.6(14) . . . no
C91 C90 C97 116.5(11) . . . no
C83 C90 C91 121.8(14) . . . no
C82 C91 C90 113.1(11) . . . no
C82 C91 C98 107.7(13) . . . no
C82 C91 C89 109.2(10) . . . no
C89 C91 C98 113.3(11) . . . no
C90 C91 C98 106.8(13) . . . no
C89 C91 C90 106.9(11) . . . no
C84 C92 C85 114.8(10) . . . no
C84 C92 C99 113.0(13) . . . no
C85 C92 C93 98.8(10) . . . no
C84 C92 C93 108.6(10) . . . no
C93 C92 C99 112.6(11) . . . no
C85 C92 C99 108.4(11) . . . no
C92 C93 C96 114.8(11) . . . no
C95 C93 C96 119.9(11) . . . no
C92 C93 C95 103.0(10) . . . no
C96 C94 C97 111.7(14) . . . no
C88 C95 C93 102.1(10) . . . no
C89 C96 C93 109.6(9) . . . no
C93 C96 C94 110.4(13) . . . no
C89 C96 C94 110.3(11) . . . no
C90 C97 C94 108.9(13) . . . no
O132 C131 C87 112.5(13) . . . yes
O132 C134 C133 122.7(18) . . . yes
O135 C134 C133 122(2) . . . yes
O132 C134 O135 113(2) . . . yes
C76 C75 H103 113.00 . . . no
C76 C75 H104 112.00 . . . no
C77 C75 H103 113.00 . . . no
C77 C75 H104 112.00 . . . no
H103 C75 H104 110.00 . . . no
C75 C76 H128 108.00 . . . no
C75 C76 H129 108.00 . . . no
C78 C76 H128 108.00 . . . no
C78 C76 H129 108.00 . . . no
H128 C76 H129 108.00 . . . no
C75 C77 H125 109.00 . . . no
C75 C77 H126 108.00 . . . no
C79 C77 H125 108.00 . . . no
C79 C77 H126 108.00 . . . no
H125 C77 H126 107.00 . . . no
C76 C78 H101 111.00 . . . no
C76 C78 H102 111.00 . . . no
C79 C78 H101 111.00 . . . no
C79 C78 H102 111.00 . . . no
H101 C78 H102 109.00 . . . no
C81 C80 H127 119.00 . . . no
C82 C80 H127 119.00 . . . no
C80 C82 H124 118.00 . . . no
C91 C82 H124 118.00 . . . no
C81 C83 H106 119.00 . . . no
C90 C83 H106 119.00 . . . no
C86 C84 H122 109.00 . . . no
C86 C84 H123 109.00 . . . no
C92 C84 H122 109.00 . . . no
C92 C84 H123 109.00 . . . no
H122 C84 H123 108.00 . . . no
O74 C86 H105 108.00 . . . no
C84 C86 H105 108.00 . . . no
C89 C86 H105 108.00 . . . no
O73 C88 H116 112.00 . . . no
C85 C88 H116 112.00 . . . no
C95 C88 H116 112.00 . . . no
C92 C93 H121 106.00 . . . no
C95 C93 H121 106.00 . . . no
C96 C93 H121 106.00 . . . no
C96 C94 H111 109.00 . . . no
C96 C94 H112 109.00 . . . no
C97 C94 H111 109.00 . . . no
C97 C94 H112 109.00 . . . no
H111 C94 H112 108.00 . . . no
C88 C95 H107 111.00 . . . no
C88 C95 H108 111.00 . . . no
C93 C95 H107 111.00 . . . no
C93 C95 H108 112.00 . . . no
H107 C95 H108 109.00 . . . no
C89 C96 H117 109.00 . . . no
C93 C96 H117 109.00 . . . no
C94 C96 H117 109.00 . . . no
C90 C97 H109 110.00 . . . no
C90 C97 H110 110.00 . . . no
C94 C97 H109 110.00 . . . no
C94 C97 H110 110.00 . . . no
H109 C97 H110 108.00 . . . no
C91 C98 H118 110.00 . . . no
C91 C98 H119 109.00 . . . no
C91 C98 H120 110.00 . . . no
H118 C98 H119 110.00 . . . no
H118 C98 H120 109.00 . . . no
H119 C98 H120 109.00 . . . no
C92 C99 H113 109.00 . . . no
C92 C99 H114 110.00 . . . no
C92 C99 H115 109.00 . . . no
H113 C99 H114 109.00 . . . no
H113 C99 H115 109.00 . . . no
H114 C99 H115 110.00 . . . no
O132 C131 H136 109.00 . . . no
O132 C131 H137 109.00 . . . no
C87 C131 H136 109.00 . . . no
C87 C131 H137 109.00 . . . no
H136 C131 H137 108.00 . . . no
C134 C133 H138 109.00 . . . no
C134 C133 H139 109.00 . . . no
C134 C133 H140 110.00 . . . no
H138 C133 H139 110.00 . . . no
H138 C133 H140 110.00 . . . no
H139 C133 H140 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
C15 O2 C9 O3 38.9(15) . . . . no
C15 O2 C9 C7 158.8(12) . . . . no
C15 O2 C9 C8 -87.1(15) . . . . no
C9 O2 C15 C17 92.0(14) . . . . no
C9 O2 C15 C18 -29.4(13) . . . . no
C9 O2 C15 C22 -141.2(11) . . . . no
C18 O3 C9 O2 -32.8(17) . . . . no
C18 O3 C9 C7 -151.7(15) . . . . no
C18 O3 C9 C8 92.3(17) . . . . no
C9 O3 C18 C15 14.1(17) . . . . no
C9 O3 C18 C25 127.0(14) . . . . no
C64 O62 C61 C17 93(2) . . . . no
C61 O62 C64 O65 13(3) . . . . no
C61 O62 C64 C63 178(2) . . . . no
C85 O72 C79 C77 140.2(12) . . . . no
C85 O72 C79 C78 -105.5(14) . . . . no
C79 O72 C85 C87 104.3(14) . . . . no
C79 O72 C85 C88 -17.9(14) . . . . no
C79 O72 C85 C92 -129.5(11) . . . . no
C85 O72 C79 O73 21.0(16) . . . . no
C88 O73 C79 C77 -133.3(17) . . . . no
C88 O73 C79 C78 110.5(16) . . . . no
C88 O73 C79 O72 -15.4(19) . . . . no
C79 O73 C88 C95 118.0(15) . . . . no
C79 O73 C88 C85 4.4(18) . . . . no
C7 C5 C6 C8 8(3) . . . . no
C6 C5 C7 C9 -25(2) . . . . no
C5 C6 C8 C9 10(3) . . . . no
C5 C7 C9 O3 -91(2) . . . . no
C5 C7 C9 C8 32(2) . . . . no
C5 C7 C9 O2 153.2(17) . . . . no
C6 C8 C9 O3 98.2(19) . . . . no
C6 C8 C9 C7 -23(2) . . . . no
C6 C8 C9 O2 -141.7(16) . . . . no
C11 C10 C12 C21 0(3) . . . . no
C12 C10 C11 O1 178(2) . . . . no
C12 C10 C11 C13 -1(3) . . . . no
O1 C11 C13 C20 -176(2) . . . . no
C10 C11 C13 C20 3(3) . . . . no
C10 C12 C21 C19 118.1(18) . . . . no
C10 C12 C21 C20 0(2) . . . . no
C10 C12 C21 C28 -119(2) . . . . no
C11 C13 C20 C21 -3(3) . . . . no
C11 C13 C20 C27 -176.0(18) . . . . no
C16 C14 C22 C15 168.2(10) . . . . no
C22 C14 C16 O4 75.4(13) . . . . no
C22 C14 C16 C19 -50.1(14) . . . . no
C16 C14 C22 C23 59.7(13) . . . . no
C16 C14 C22 C29 -65.5(14) . . . . no
C22 C15 C17 C61 -78.7(16) . . . . no
O2 C15 C17 O60 -155.4(19) . . . . no
O2 C15 C17 C61 45.3(18) . . . . no
C18 C15 C17 O60 -40(2) . . . . no
C18 C15 C17 C61 160.9(12) . . . . no
C22 C15 C17 O60 81(2) . . . . no
C18 C15 C22 C29 84.0(14) . . . . no
C18 C15 C22 C23 -35.1(11) . . . . no
O2 C15 C22 C14 -37.0(15) . . . . no
O2 C15 C18 O3 9.5(15) . . . . no
O2 C15 C18 C25 -103.9(13) . . . . no
C17 C15 C18 O3 -109.2(14) . . . . no
C17 C15 C18 C25 137.4(12) . . . . no
C22 C15 C18 O3 125.0(12) . . . . no
C22 C15 C18 C25 11.6(13) . . . . no
C17 C15 C22 C14 86.7(13) . . . . no
O2 C15 C22 C23 76.1(12) . . . . no
O2 C15 C22 C29 -164.7(13) . . . . no
C18 C15 C22 C14 -148.2(10) . . . . no
C17 C15 C22 C23 -160.2(11) . . . . no
C17 C15 C22 C29 -41.0(17) . . . . no
O4 C16 C19 C21 47.5(13) . . . . no
O4 C16 C19 F30 158.5(11) . . . . no
C14 C16 C19 C21 172.4(10) . . . . no
O4 C16 C19 C26 -86.2(12) . . . . no
C14 C16 C19 F30 -76.6(13) . . . . no
C14 C16 C19 C26 38.7(13) . . . . no
C15 C17 C61 O62 113.0(15) . . . . no
O60 C17 C61 O62 -47(2) . . . . no
O3 C18 C25 C23 -93.4(14) . . . . no
C15 C18 C25 C23 17.3(15) . . . . no
C26 C19 C21 C12 179.6(10) . . . . no
F30 C19 C21 C12 -66.7(13) . . . . no
F30 C19 C21 C20 55.0(13) . . . . no
F30 C19 C21 C28 174.9(14) . . . . no
C16 C19 C21 C12 43.4(13) . . . . no
C16 C19 C21 C20 165.1(10) . . . . no
C16 C19 C21 C28 -75.1(15) . . . . no
C16 C19 C26 C24 -161.0(11) . . . . no
C21 C19 C26 C23 -175.9(9) . . . . no
C26 C19 C21 C20 -58.7(12) . . . . no
C26 C19 C21 C28 61.2(15) . . . . no
F30 C19 C26 C23 73.2(12) . . . . no
F30 C19 C26 C24 -49.1(14) . . . . no
C16 C19 C26 C23 -38.6(13) . . . . no
C21 C19 C26 C24 61.8(13) . . . . no
C13 C20 C27 C24 121.8(17) . . . . no
C21 C20 C27 C24 -52(2) . . . . no
C13 C20 C21 C12 1(2) . . . . no
C13 C20 C21 C19 -117.9(16) . . . . no
C13 C20 C21 C28 119.3(19) . . . . no
C27 C20 C21 C12 174.7(14) . . . . no
C27 C20 C21 C19 55.4(16) . . . . no
C27 C20 C21 C28 -67.4(18) . . . . no
C15 C22 C23 C25 47.1(13) . . . . no
C14 C22 C23 C25 166.3(12) . . . . no
C14 C22 C23 C26 -61.7(13) . . . . no
C29 C22 C23 C26 62.9(16) . . . . no
C15 C22 C23 C26 179.1(10) . . . . no
C29 C22 C23 C25 -69.1(16) . . . . no
C22 C23 C25 C18 -40.9(15) . . . . no
C22 C23 C26 C24 173.3(11) . . . . no
C26 C23 C25 C18 -169.9(11) . . . . no
C22 C23 C26 C19 51.5(14) . . . . no
C25 C23 C26 C19 175.8(12) . . . . no
C25 C23 C26 C24 -62.4(16) . . . . no
C26 C24 C27 C20 50.6(19) . . . . no
C27 C24 C26 C19 -57.4(17) . . . . no
C27 C24 C26 C23 179.2(12) . . . . no
C77 C75 C76 C78 1(3) . . . . no
C76 C75 C77 C79 11(3) . . . . no
C75 C76 C78 C79 -13(3) . . . . no
C75 C77 C79 O72 101(2) . . . . no
C75 C77 C79 O73 -142.5(19) . . . . no
C75 C77 C79 C78 -20(2) . . . . no
C76 C78 C79 O72 -99.7(16) . . . . no
C76 C78 C79 O73 138.2(17) . . . . no
C76 C78 C79 C77 17.8(19) . . . . no
C82 C80 C81 O71 -166.0(18) . . . . no
C82 C80 C81 C83 3(3) . . . . no
C81 C80 C82 C91 -9(3) . . . . no
O71 C81 C83 C90 174.0(18) . . . . no
C80 C81 C83 C90 5(3) . . . . no
C80 C82 C91 C89 125.5(17) . . . . no
C80 C82 C91 C90 7(2) . . . . no
C80 C82 C91 C98 -111.1(19) . . . . no
C81 C83 C90 C91 -7(3) . . . . no
C81 C83 C90 C97 177.3(17) . . . . no
C92 C84 C86 O74 75.2(17) . . . . no
C92 C84 C86 C89 -49.1(15) . . . . no
C86 C84 C92 C85 163.2(11) . . . . no
C86 C84 C92 C93 53.7(15) . . . . no
C86 C84 C92 C99 -71.9(15) . . . . no
O72 C85 C87 O130 -155(2) . . . . no
O72 C85 C87 C131 38(2) . . . . no
C88 C85 C87 O130 -39(3) . . . . no
C88 C85 C87 C131 154.3(17) . . . . no
C92 C85 C87 O130 80(3) . . . . no
C92 C85 C87 C131 -86.9(19) . . . . no
O72 C85 C88 O73 8.2(15) . . . . no
O72 C85 C88 C95 -106.5(12) . . . . no
C87 C85 C88 O73 -110.9(15) . . . . no
C87 C85 C88 C95 134.4(13) . . . . no
C92 C85 C88 O73 124.9(13) . . . . no
C92 C85 C88 C95 10.2(12) . . . . no
O72 C85 C92 C84 -39.3(14) . . . . no
O72 C85 C92 C93 76.0(11) . . . . no
O72 C85 C92 C99 -166.6(12) . . . . no
C87 C85 C92 C84 84.4(12) . . . . no
C87 C85 C92 C93 -160.4(9) . . . . no
C87 C85 C92 C99 -43.0(13) . . . . no
C88 C85 C92 C84 -151.3(10) . . . . no
C88 C85 C92 C93 -36.1(10) . . . . no
C88 C85 C92 C99 81.3(12) . . . . no
O74 C86 C89 F100 164.9(14) . . . . no
O74 C86 C89 C91 52.6(15) . . . . no
O74 C86 C89 C96 -77.8(16) . . . . no
C84 C86 C89 F100 -71.1(13) . . . . no
C84 C86 C89 C91 176.6(10) . . . . no
C84 C86 C89 C96 46.2(15) . . . . no
C85 C87 C131 O132 173.8(18) . . . . no
O130 C87 C131 O132 7(4) . . . . no
C85 C88 C95 C93 20.3(14) . . . . no
O73 C88 C95 C93 -91.8(14) . . . . no
F100 C89 C91 C98 177.5(13) . . . . no
C86 C89 C91 C82 49.4(13) . . . . no
C86 C89 C91 C90 172.0(10) . . . . no
C86 C89 C91 C98 -70.7(14) . . . . no
C96 C89 C91 C82 -178.3(10) . . . . no
F100 C89 C91 C82 -62.5(13) . . . . no
F100 C89 C91 C90 60.2(13) . . . . no
F100 C89 C96 C93 66.5(13) . . . . no
F100 C89 C96 C94 -55.3(15) . . . . no
C86 C89 C96 C93 -48.0(15) . . . . no
C86 C89 C96 C94 -169.8(13) . . . . no
C91 C89 C96 C93 179.7(10) . . . . no
C91 C89 C96 C94 58.0(15) . . . . no
C96 C89 C91 C90 -55.6(13) . . . . no
C96 C89 C91 C98 61.7(15) . . . . no
C83 C90 C91 C82 1(2) . . . . no
C97 C90 C91 C82 177.2(14) . . . . no
C97 C90 C91 C89 57.0(17) . . . . no
C97 C90 C91 C98 -64.5(18) . . . . no
C83 C90 C97 C94 119.0(17) . . . . no
C91 C90 C97 C94 -56.7(19) . . . . no
C83 C90 C91 C89 -118.8(17) . . . . no
C83 C90 C91 C98 119.7(18) . . . . no
C85 C92 C93 C95 50.0(11) . . . . no
C85 C92 C93 C96 -178.0(9) . . . . no
C99 C92 C93 C95 -64.2(15) . . . . no
C99 C92 C93 C96 67.8(15) . . . . no
C84 C92 C93 C96 -58.1(14) . . . . no
C84 C92 C93 C95 169.9(12) . . . . no
C96 C93 C95 C88 -173.3(12) . . . . no
C92 C93 C95 C88 -44.4(14) . . . . no
C95 C93 C96 C89 178.5(12) . . . . no
C95 C93 C96 C94 -59.8(17) . . . . no
C92 C93 C96 C89 55.2(13) . . . . no
C92 C93 C96 C94 176.8(11) . . . . no
C96 C94 C97 C90 54.3(18) . . . . no
C97 C94 C96 C89 -57.0(18) . . . . no
C97 C94 C96 C93 -178.3(12) . . . . 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
F30 C13 3.26(2) . . no
F30 C27 3.25(2) . . no
F100 C83 3.34(2) . . no
F30 H43 2.7100 . . no
F30 H48 2.7900 . . no
F30 H31 2.8200 . 2_757 no
F30 H45 2.4000 . . no
F100 H112 2.5200 . . no
F100 H121 2.5600 . . no
F100 H122 2.7400 . . no
F100 H51 2.7900 . 2_756 no
O1 O74 2.78(2) . 1_655 no
O4 O71 2.825(14) . . no
O4 C12 3.20(2) . . no
O4 C29 2.94(3) . . no
O4 C28 3.04(3) . . no
O60 C64 3.11(3) . . no
O60 O65 3.19(3) . . no
O60 C29 2.98(3) . . no
O60 O62 2.73(3) . . no
O62 C82 3.24(2) . . no
O62 O60 2.73(3) . . no
O62 C80 3.39(3) . . no
O65 C17 3.32(2) . . no
O65 C75 3.38(4) . 1_545 no
O65 O60 3.19(3) . . no
O71 C26 3.28(2) . 2_756 no
O71 O4 2.825(14) . . no
O71 C25 3.25(3) . 2_756 no
O71 C16 3.274(14) . . no
O72 C63 2.78(2) . 2_656 no
O74 O1 2.78(2) . 1_455 no
O74 C98 2.90(3) . . no
O74 C82 3.32(2) . . no
O74 C99 3.06(3) . . no
O74 C88 3.40(2) . 2_647 no
O1 H142 2.2800 . 1_655 no
O2 H48 2.4200 . . no
O2 H67 2.4600 . . no
O2 H43 2.5100 . . no
O3 H43 2.8400 . . no
O4 H59 2.3500 . . no
O4 H55 2.1800 . . no
O4 H46 2.8800 . 2_756 no
O4 H42 2.7200 . . no
O130 C134 3.28(3) . . no
O130 O132 2.67(2) . . no
O130 C99 2.92(3) . . no
O130 C98 3.28(4) . 2_657 no
O130 C61 3.40(2) . 2_657 no
O132 O130 2.67(2) . . no
O60 H41 2.5400 . . no
O60 H56 2.3700 . . no
O60 H103 2.6700 . 1_545 no
O62 H124 2.7000 . . no
O62 H56 2.8500 . . no
O65 H103 2.6100 . 1_545 no
O65 H66 2.1100 . . no
O65 H129 2.8700 . 1_545 no
O71 H46 2.4800 . 2_756 no
O71 H53 2.5400 . 2_756 no
O71 H141 2.0200 . . no
O71 H52 2.7900 . . no
O72 H70 2.8600 . 2_656 no
O72 H136 2.5900 . . no
O72 H121 2.5000 . . no
O72 H137 2.9200 . . no
O72 H122 2.4400 . . no
O72 H68 2.0700 . 2_656 no
O73 H121 2.7800 . . no
O74 H124 2.8900 . . no
O74 H114 2.8100 . . no
O74 H115 2.8600 . . no
O74 H116 2.7200 . 2_647 no
O74 H120 2.1600 . . no
O130 H116 2.5400 . . no
O130 H119 2.8300 . 2_657 no
O130 H113 2.3100 . . no
O130 H66 2.9000 . 2_657 no
C5 C12 3.53(3) . 2_747 no
C5 C10 3.52(3) . 2_747 no
C6 C10 3.33(3) . 2_747 no
C7 C83 3.54(2) . 2_747 no
C8 C17 3.15(3) . . no
C10 C5 3.52(3) . 2_757 no
C10 C6 3.33(3) . 2_757 no
C12 C5 3.53(3) . 2_757 no
C12 O4 3.20(2) . . no
C13 F30 3.26(2) . . no
C14 C61 3.54(2) . . no
C16 O71 3.274(14) . . no
C17 O65 3.32(2) . . no
C17 C8 3.15(3) . . no
C24 C133 3.36(3) . 1_645 no
C25 O71 3.25(3) . 2_746 no
C26 O71 3.28(2) . 2_746 no
C27 F30 3.25(2) . . no
C28 O4 3.04(3) . . no
C29 O60 2.98(3) . . no
C29 O4 2.94(3) . . no
C61 C14 3.54(2) . . no
C61 O130 3.40(2) . 2_647 no
C63 C77 3.53(3) . 2_646 no
C63 C131 3.58(3) . 2_646 no
C63 C75 3.38(4) . 2_646 no
C63 C76 3.38(4) . 2_646 no
C63 C79 3.49(3) . 2_646 no
C63 O72 2.78(2) . 2_646 no
C64 O60 3.11(3) . . no
C75 C63 3.38(4) . 2_656 no
C75 O65 3.38(4) . 1_565 no
C76 C63 3.38(4) . 2_656 no
C77 C63 3.53(3) . 2_656 no
C79 C93 3.502(18) . . no
C79 C63 3.49(3) . 2_656 no
C80 O62 3.39(3) . . no
C82 O74 3.32(2) . . no
C82 O62 3.24(2) . . no
C83 C7 3.54(2) . 2_757 no
C83 F100 3.34(2) . . no
C84 C131 3.59(2) . . no
C87 C133 3.46(3) . . no
C88 O74 3.40(2) . 2_657 no
C93 C79 3.502(18) . . no
C98 O130 3.28(4) . 2_647 no
C98 O74 2.90(3) . . no
C99 O74 3.06(3) . . no
C99 O130 2.92(3) . . no
C5 H52 2.7800 . 2_747 no
C7 H106 2.8300 . 2_747 no
C10 H33 2.7300 . 2_757 no
C10 H32 3.0600 . 2_757 no
C12 H32 2.9900 . 2_757 no
C12 H52 2.7300 . . no
C14 H67 3.0500 . . no
C16 H59 3.0400 . . no
C16 H31 3.0400 . 2_757 no
C16 H55 2.6900 . . no
C16 H42 2.7600 . . no
C17 H38 2.9500 . . no
C17 H56 2.4400 . . no
C17 H37 3.0100 . . no
C18 H54 2.9500 . . no
C18 H37 3.0200 . . no
C24 H138 2.9800 . 1_645 no
C24 H140 3.0400 . 1_645 no
C24 H47 2.9800 . . no
C25 H141 3.0600 . 2_746 no
C25 H54 2.6200 . . no
C25 H44 2.8100 . . no
C26 H55 3.0400 . . no
C26 H57 2.8400 . . no
C27 H57 2.7400 . . no
C28 H51 2.8700 . . no
C28 H41 3.0900 . 2_756 no
C28 H53 2.6900 . . no
C29 H53 2.8600 . . no
C29 H46 2.8300 . . no
C131 C84 3.59(2) . . no
C131 C63 3.58(3) . 2_656 no
C133 C24 3.36(3) . 1_465 no
C133 C87 3.46(3) . . no
C134 O130 3.28(3) . . no
C61 H49 3.0200 . . no
C61 H38 3.0100 . . no
C63 H124 3.1000 . . no
C63 H128 2.8500 . 2_646 no
C63 H104 2.8600 . 2_646 no
C63 H136 2.9500 . 2_646 no
C64 H124 3.0600 . . no
C75 H70 3.0000 . 2_656 no
C75 H69 2.9900 . 2_656 no
C76 H50 2.8700 . 1_465 no
C76 H69 2.6900 . 2_656 no
C78 H139 2.9800 . . no
C79 H68 3.0800 . 2_656 no
C79 H121 2.9500 . . no
C80 H49 2.8700 . . no
C80 H51 3.0500 . 2_756 no
C81 H141 2.7700 . . no
C82 H105 2.6500 . . no
C83 H36 2.8900 . 2_757 no
C84 H137 2.9400 . . no
C86 H120 2.8900 . . no
C86 H124 2.7500 . . no
C87 H139 2.8200 . . no
C87 H115 2.9500 . . no
C87 H113 2.5800 . . no
C88 H113 2.7500 . . no
C94 H108 2.9400 . . no
C95 H114 2.9800 . . no
C95 H113 2.7800 . . no
C95 H111 2.8200 . . no
C96 H118 2.9400 . . no
C96 H114 2.7600 . . no
C97 H118 2.5800 . . no
C98 H110 2.7400 . . no
C98 H117 2.7600 . . no
C99 H117 2.8900 . . no
C99 H107 2.6700 . . no
C131 H68 2.7300 . 2_656 no
C131 H139 2.5100 . . no
C133 H47 2.8700 . 1_465 no
C133 H102 2.9200 . . no
C133 H44 2.5800 . 1_465 no
C133 H136 2.4900 . . no
H31 C16 3.0400 . 2_747 no
H31 H52 2.1500 . 2_747 no
H31 F30 2.8200 . 2_747 no
H32 C12 2.9900 . 2_747 no
H32 C10 3.0600 . 2_747 no
H33 C10 2.7300 . 2_747 no
H33 H39 2.3900 . 2_747 no
H36 H106 2.3200 . 2_747 no
H36 C83 2.8900 . 2_747 no
H37 C17 3.0100 . . no
H37 C18 3.0200 . . no
H38 C61 3.0100 . . no
H38 C17 2.9500 . . no
H39 H33 2.3900 . 2_757 no
H40 H50 2.2800 . . no
H41 O60 2.5400 . . no
H41 H58 2.5600 . 2_746 no
H41 C28 3.0900 . 2_746 no
H42 C16 2.7600 . . no
H42 O4 2.7200 . . no
H42 H52 2.4300 . . no
H42 H46 2.5200 . 2_756 no
H43 H48 2.3500 . . no
H43 F30 2.7100 . . no
H43 O2 2.5100 . . no
H43 O3 2.8400 . . no
H43 H45 2.4400 . . no
H44 C133 2.5800 . 1_645 no
H44 H47 2.4400 . . no
H44 C25 2.8100 . . no
H44 H140 2.4200 . 1_645 no
H44 H138 2.0700 . 1_645 no
H45 H110 2.4700 . 2_747 no
H45 H43 2.4400 . . no
H45 F30 2.4000 . . no
H46 O4 2.8800 . 2_746 no
H46 C29 2.8300 . . no
H46 H54 2.1600 . . no
H46 H141 2.3500 . 2_746 no
H46 O71 2.4800 . 2_746 no
H46 H42 2.5200 . 2_746 no
H47 C24 2.9800 . . no
H47 H140 2.3800 . 1_645 no
H47 C133 2.8700 . 1_645 no
H47 H44 2.4400 . . no
H48 H43 2.3500 . . no
H48 O2 2.4200 . . no
H48 F30 2.7900 . . no
H49 C80 2.8700 . . no
H49 H67 2.5400 . . no
H49 C61 3.0200 . . no
H50 H40 2.2800 . . no
H50 H129 2.3800 . 1_645 no
H50 C76 2.8700 . 1_645 no
H51 F100 2.7900 . 2_746 no
H51 C80 3.0500 . 2_746 no
H51 C28 2.8700 . . no
H51 H57 2.2500 . . no
H52 H31 2.1500 . 2_757 no
H52 C12 2.7300 . . no
H52 H42 2.4300 . . no
H52 O71 2.7900 . . no
H52 C5 2.7800 . 2_757 no
H53 C29 2.8600 . . no
H53 H57 2.2500 . . no
H53 C28 2.6900 . . no
H53 O71 2.5400 . 2_746 no
H54 C18 2.9500 . . no
H54 C25 2.6200 . . no
H54 H46 2.1600 . . no
H55 C16 2.6900 . . no
H55 C26 3.0400 . . no
H55 O4 2.1800 . . no
H56 C17 2.4400 . . no
H56 O60 2.3700 . . no
H56 O62 2.8500 . . no
H57 H53 2.2500 . . no
H57 H51 2.2500 . . no
H57 C27 2.7400 . . no
H57 C26 2.8400 . . no
H58 H41 2.5600 . 2_756 no
H59 O4 2.3500 . . no
H59 C16 3.0400 . . no
H66 O65 2.1100 . . no
H66 O130 2.9000 . 2_647 no
H67 O2 2.4600 . . no
H67 C14 3.0500 . . no
H67 H49 2.5400 . . no
H68 O72 2.0700 . 2_646 no
H68 C79 3.0800 . 2_646 no
H68 C131 2.7300 . 2_646 no
H68 H137 2.4600 . 2_646 no
H68 H122 2.4800 . 2_646 no
H68 H136 2.2300 . 2_646 no
H69 H128 2.0100 . 2_646 no
H69 H124 2.4000 . . no
H69 C75 2.9900 . 2_646 no
H69 C76 2.6900 . 2_646 no
H69 H104 2.5500 . 2_646 no
H70 O72 2.8600 . 2_646 no
H70 C75 3.0000 . 2_646 no
H70 H104 2.3600 . 2_646 no
H101 H114 2.5300 . 2_657 no
H102 H139 2.0400 . . no
H102 C133 2.9200 . . no
H102 H136 2.5000 . . no
H103 O65 2.6100 . 1_565 no
H103 O60 2.6700 . 1_565 no
H104 C63 2.8600 . 2_656 no
H104 H69 2.5500 . 2_656 no
H104 H70 2.3600 . 2_656 no
H105 H124 2.3000 . . no
H105 C82 2.6500 . . no
H106 H109 2.3100 . . no
H106 C7 2.8300 . 2_757 no
H106 H36 2.3200 . 2_757 no
H107 C99 2.6700 . . no
H107 H113 2.3900 . . no
H107 H114 2.5700 . . no
H108 H111 2.4400 . . no
H108 C94 2.9400 . . no
H109 H106 2.3100 . . no
H110 C98 2.7400 . . no
H110 H118 2.0300 . . no
H110 H45 2.4700 . 2_757 no
H111 C95 2.8200 . . no
H111 H108 2.4400 . . no
H112 F100 2.5200 . . no
H112 H121 2.4500 . . no
H113 C88 2.7500 . . no
H113 H107 2.3900 . . no
H113 C87 2.5800 . . no
H113 C95 2.7800 . . no
H113 O130 2.3100 . . no
H114 O74 2.8100 . . no
H114 H101 2.5300 . 2_647 no
H114 C95 2.9800 . . no
H114 C96 2.7600 . . no
H114 H107 2.5700 . . no
H114 H117 2.2200 . . no
H115 C87 2.9500 . . no
H115 H123 2.3500 . . no
H115 O74 2.8600 . . no
H116 H120 2.2800 . 2_657 no
H116 O130 2.5400 . . no
H116 O74 2.7200 . 2_657 no
H117 C98 2.7600 . . no
H117 C99 2.8900 . . no
H117 H114 2.2200 . . no
H117 H118 2.4300 . . no
H118 H117 2.4300 . . no
H118 C96 2.9400 . . no
H118 C97 2.5800 . . no
H118 H110 2.0300 . . no
H119 O130 2.8300 . 2_647 no
H120 H142 2.4600 . . no
H120 H116 2.2800 . 2_647 no
H120 C86 2.8900 . . no
H120 O74 2.1600 . . no
H121 C79 2.9500 . . no
H121 H112 2.4500 . . no
H121 H122 2.4800 . . no
H121 O73 2.7800 . . no
H121 F100 2.5600 . . no
H121 O72 2.5000 . . no
H122 F100 2.7400 . . no
H122 H68 2.4800 . 2_656 no
H122 O72 2.4400 . . no
H122 H121 2.4800 . . no
H123 H137 2.3400 . . no
H123 H115 2.3500 . . no
H124 O74 2.8900 . . no
H124 C63 3.1000 . . no
H124 O62 2.7000 . . no
H124 H105 2.3000 . . no
H124 C64 3.0600 . . no
H124 C86 2.7500 . . no
H124 H69 2.4000 . . no
H128 C63 2.8500 . 2_656 no
H128 H69 2.0100 . 2_656 no
H129 O65 2.8700 . 1_565 no
H129 H50 2.3800 . 1_465 no
H136 H68 2.2300 . 2_656 no
H136 O72 2.5900 . . no
H136 C133 2.4900 . . no
H136 C63 2.9500 . 2_656 no
H136 H139 2.0300 . . no
H136 H102 2.5000 . . no
H137 H123 2.3400 . . no
H137 C84 2.9400 . . no
H137 O72 2.9200 . . no
H137 H68 2.4600 . 2_656 no
H138 H44 2.0700 . 1_465 no
H138 C24 2.9800 . 1_465 no
H139 C78 2.9800 . . no
H139 C87 2.8200 . . no
H139 C131 2.5100 . . no
H139 H102 2.0400 . . no
H139 H136 2.0300 . . no
H140 H47 2.3800 . 1_465 no
H140 C24 3.0400 . 1_465 no
H140 H44 2.4200 . 1_465 no
H141 C81 2.7700 . . no
H141 C25 3.0600 . 2_756 no
H141 H46 2.3500 . 2_756 no
H141 O71 2.0200 . . no
H142 O1 2.2800 . 1_455 no
H142 H120 2.4600 . . 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)
#
O4 H141 O71 0.8200 2.0200 2.825(14) 165.00 . yes
O74 H142 O1 0.8100 2.2800 2.78(2) 120.00 1_455 yes
C18 H41 O60 0.9800 2.5400 2.92(2) 103.00 . yes
C23 H43 O2 0.9800 2.5100 2.896(18) 103.00 . yes
C25 H46 O71 0.9700 2.4800 3.25(3) 136.00 2_746 yes
C14 H48 O2 0.9700 2.4200 2.829(19) 105.00 . yes
C26 H53 O71 0.9800 2.5400 3.28(2) 131.00 2_746 yes
C29 H55 O4 0.9600 2.1800 2.94(3) 136.00 . yes
C29 H56 O60 0.9600 2.3700 2.98(3) 121.00 . yes
C28 H59 O4 0.9600 2.3500 3.04(3) 129.00 . yes
C61 H66 O65 0.9700 2.1100 2.52(2) 104.00 . yes
C61 H67 O2 0.9700 2.4600 2.88(2) 106.00 . yes
C63 H68 O72 0.9600 2.0700 2.78(2) 128.00 2_646 yes
C99 H113 O130 0.9600 2.3100 2.92(3) 121.00 . yes
C88 H116 O130 0.9800 2.5400 2.93(2) 103.00 . yes
C98 H120 O74 0.9600 2.1600 2.90(3) 133.00 . yes
C93 H121 O72 0.9800 2.5000 2.914(17) 105.00 . yes
C84 H122 O72 0.9700 2.4400 2.88(2) 107.00 . yes

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