# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_fo10070_0m
_audit_block_doi                 10.5517/cc1j5qkz
_database_code_depnum_ccdc_archive 'CCDC 1405681'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             15-03-18
_chemical_formula_sum            'C34 H57 F3 O6 S Si'
_chemical_formula_weight         678.950
_refine_ls_R_factor_all          0.055
_cell_length_a                   9.526(2)
_cell_length_b                   15.182(3)
_cell_length_c                   25.702(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     3717.1(13)
_cell_formula_units_Z            4
_symmetry_int_tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  P_2ac_2ab

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, -y, 0.500+z'
3 '0.500+x, 0.500-y, -z'
4 '-x, 0.500+y, 0.500-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S ? 1.200
Si ? 1.200
F ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
S1 S 1.2357(0) 0.639() 0.644() 1.000 4 a ? d Uani 0.02086(11)
Si1 Si 0.2274(1) 0.0618(0) 0.5581(0) 1.000 4 a ? d Uani 0.01899(12)
F1 F 1.0683(2) 0.6363(1) 0.5633(0) 1.000 4 a ? d Uani 0.0454(4)
F2 F 1.2877(2) 0.6203(1) 0.5464(0) 1.000 4 a ? d Uani 0.0394(4)
F3 F 1.1688(2) 0.5134(1) 0.5791(1) 1.000 4 a ? d Uani 0.0486(5)
O3 O 0.2815(2) 0.1212(1) 0.6079(0) 1.000 4 a ? d Uani 0.0206(3)
O17 O 1.0968(2) 0.6225(1) 0.6752(1) 1.000 4 a ? d Uani 0.0194(3)
O12 O 0.7959(2) 0.6171(1) 0.6439(0) 1.000 4 a ? d Uani 0.0174(3)
O7' O 0.7176(2) 0.6051(1) 0.5617(1) 1.000 4 a ? d Uani 0.0311(4)
O1' O 1.2486(2) 0.7316(1) 0.6398(1) 1.000 4 a ? d Uani 0.0304(4)
O1'' O 1.3474(2) 0.5842(1) 0.6608(1) 1.000 4 a ? d Uani 0.0311(4)
C3' C -0.0151(3) 0.1674(2) 0.5514(1) 1.000 4 a ? d Uani 0.0411(6)
H3'1 H 0.0122 0.1841 0.5160 1.000 4 a ? calc Uiso 0.06200
H3'2 H 0.0310 0.2067 0.5764 1.000 4 a ? calc Uiso 0.06200
H3'3 H -0.1171 0.1725 0.5551 1.000 4 a ? calc Uiso 0.06200
C1' C 0.0300(2) 0.0717(2) 0.5620(1) 1.000 4 a ? d Uani 0.0254(5)
C3 C 0.4039(2) 0.1742(1) 0.6136(1) 1.000 4 a ? d Uani 0.0170(4)
H3 H 0.4735 0.1564 0.5864 1.000 4 a ? calc Uiso 0.02000
C4 C 0.4692(2) 0.1576(1) 0.6676(1) 1.000 4 a ? d Uani 0.0165(4)
C5 C 0.5908(2) 0.2253(1) 0.6751(1) 1.000 4 a ? d Uani 0.0144(4)
H5 H 0.6584 0.2118 0.6465 1.000 4 a ? calc Uiso 0.01700
C6 C 0.6756(2) 0.2114(1) 0.7253(1) 1.000 4 a ? d Uani 0.0178(4)
H6A H 0.6202 0.2324 0.7555 1.000 4 a ? calc Uiso 0.02100
H6B H 0.6941 0.1478 0.7302 1.000 4 a ? calc Uiso 0.02100
C7 C 0.8149(2) 0.2611(1) 0.7231(1) 1.000 4 a ? d Uani 0.0174(4)
H7A H 0.8725 0.2371 0.6944 1.000 4 a ? calc Uiso 0.02100
H7B H 0.8666 0.2514 0.7561 1.000 4 a ? calc Uiso 0.02100
C8 C 0.7952(2) 0.3607(1) 0.7148(1) 1.000 4 a ? d Uani 0.0149(3)
C14 C 0.9389(2) 0.4056(1) 0.7008(1) 1.000 4 a ? d Uani 0.0150(4)
C13 C 0.9141(2) 0.5058(1) 0.6916(1) 1.000 4 a ? d Uani 0.0151(4)
H13 H 0.8614 0.5280 0.7226 1.000 4 a ? calc Uiso 0.01800
C17 C 1.0617(2) 0.5390(1) 0.6970(1) 1.000 4 a ? d Uani 0.0173(4)
C12' C 1.1857(3) 0.5998(2) 0.5789(1) 1.000 4 a ? d Uani 0.0293(5)
C10 C 0.5534(2) 0.3248(1) 0.6674(1) 1.000 4 a ? d Uani 0.0146(4)
C1 C 0.4865(2) 0.3333(1) 0.6129(1) 1.000 4 a ? d Uani 0.0180(4)
H1A H 0.4531 0.3945 0.6081 1.000 4 a ? calc Uiso 0.02200
H1B H 0.5591 0.3216 0.5863 1.000 4 a ? calc Uiso 0.02200
C2 C 0.3636(2) 0.2702(1) 0.6045(1) 1.000 4 a ? d Uani 0.0198(4)
H2A H 0.2865 0.2862 0.6285 1.000 4 a ? calc Uiso 0.02400
H2B H 0.3285 0.2769 0.5685 1.000 4 a ? calc Uiso 0.02400
C4' C -0.0174(3) 0.0454(2) 0.6169(1) 1.000 4 a ? d Uani 0.0475(8)
H4'1 H -0.1200 0.0482 0.6190 1.000 4 a ? calc Uiso 0.07100
H4'2 H 0.0236 0.0860 0.6424 1.000 4 a ? calc Uiso 0.07100
H4'3 H 0.0140 -0.0147 0.6244 1.000 4 a ? calc Uiso 0.07100
C2' C -0.0404(3) 0.0114(2) 0.5218(1) 1.000 4 a ? d Uani 0.0381(6)
H2'1 H -0.0069 -0.0491 0.5266 1.000 4 a ? calc Uiso 0.05700
H2'2 H -0.0168 0.0315 0.4867 1.000 4 a ? calc Uiso 0.05700
H2'3 H -0.1424 0.0132 0.5266 1.000 4 a ? calc Uiso 0.05700
C6' C 0.2862(3) -0.0539(2) 0.5659(1) 1.000 4 a ? d Uani 0.0419(7)
H6'1 H 0.3891 -0.0561 0.5658 1.000 4 a ? calc Uiso 0.06300
H6'2 H 0.2497 -0.0895 0.5371 1.000 4 a ? calc Uiso 0.06300
H6'3 H 0.2510 -0.0773 0.5990 1.000 4 a ? calc Uiso 0.06300
C5' C 0.2977(3) 0.1053(2) 0.4952(1) 1.000 4 a ? d Uani 0.0316(5)
H5'1 H 0.2715 0.1674 0.4915 1.000 4 a ? calc Uiso 0.04700
H5'2 H 0.2582 0.0713 0.4663 1.000 4 a ? calc Uiso 0.04700
H5'3 H 0.4002 0.0999 0.4950 1.000 4 a ? calc Uiso 0.04700
C29 C 0.3562(2) 0.1601(1) 0.7102(1) 1.000 4 a ? d Uani 0.0209(4)
H29A H 0.2905 0.1112 0.7051 1.000 4 a ? calc Uiso 0.03100
H29B H 0.3051 0.2161 0.7082 1.000 4 a ? calc Uiso 0.03100
H29C H 0.4008 0.1548 0.7444 1.000 4 a ? calc Uiso 0.03100
C28 C 0.5297(2) 0.0634(1) 0.6666(1) 1.000 4 a ? d Uani 0.0220(4)
H28A H 0.5605 0.0470 0.7017 1.000 4 a ? calc Uiso 0.03300
H28B H 0.6099 0.0612 0.6428 1.000 4 a ? calc Uiso 0.03300
H28C H 0.4572 0.0223 0.6548 1.000 4 a ? calc Uiso 0.03300
C19 C 0.4505(2) 0.3631(1) 0.7075(1) 1.000 4 a ? d Uani 0.0191(4)
H19A H 0.4672 0.4265 0.7112 1.000 4 a ? calc Uiso 0.02900
H19B H 0.4647 0.3340 0.7411 1.000 4 a ? calc Uiso 0.02900
H19C H 0.3539 0.3532 0.6957 1.000 4 a ? calc Uiso 0.02900
C9 C 0.6978(2) 0.3759(1) 0.6666(1) 1.000 4 a ? d Uani 0.0145(4)
H9 H 0.7505 0.3504 0.6365 1.000 4 a ? calc Uiso 0.01700
C11 C 0.6812(2) 0.4745(1) 0.6534(1) 1.000 4 a ? d Uani 0.0163(4)
H11A H 0.6237 0.4801 0.6214 1.000 4 a ? calc Uiso 0.02000
H11B H 0.6298 0.5039 0.6820 1.000 4 a ? calc Uiso 0.02000
C12 C 0.8218(2) 0.5222(1) 0.6449(1) 1.000 4 a ? d Uani 0.0152(4)
H12 H 0.8683 0.5021 0.6121 1.000 4 a ? calc Uiso 0.01800
C7' C 0.7409(2) 0.6499(1) 0.5994(1) 1.000 4 a ? d Uani 0.0207(4)
C8' C 0.7162(3) 0.7492(1) 0.6030(1) 1.000 4 a ? d Uani 0.0257(5)
C9' C 0.6444(4) 0.7737(2) 0.6535(1) 1.000 4 a ? d Uani 0.0455(7)
H9'1 H 0.7049 0.7577 0.6828 1.000 4 a ? calc Uiso 0.06800
H9'2 H 0.5551 0.7419 0.6562 1.000 4 a ? calc Uiso 0.06800
H9'3 H 0.6266 0.8372 0.6541 1.000 4 a ? calc Uiso 0.06800
C10' C 0.8559(4) 0.7940(2) 0.5981(2) 1.000 4 a ? d Uani 0.0789(14)
H10A H 0.8427 0.8580 0.5994 1.000 4 a ? calc Uiso 0.11800
H10B H 0.8994 0.7778 0.5649 1.000 4 a ? calc Uiso 0.11800
H10C H 0.9168 0.7756 0.6269 1.000 4 a ? calc Uiso 0.11800
C11' C 0.6199(5) 0.7755(2) 0.5573(1) 1.000 4 a ? d Uani 0.0698(12)
H11C H 0.6072 0.8395 0.5571 1.000 4 a ? calc Uiso 0.10500
H11D H 0.5285 0.7467 0.5613 1.000 4 a ? calc Uiso 0.10500
H11E H 0.6629 0.7569 0.5244 1.000 4 a ? calc Uiso 0.10500
C18 C 0.7352(2) 0.4001(1) 0.7655(1) 1.000 4 a ? d Uani 0.0194(4)
H18A H 0.6593 0.3625 0.7784 1.000 4 a ? calc Uiso 0.02900
H18B H 0.6987 0.4593 0.7585 1.000 4 a ? calc Uiso 0.02900
H18C H 0.8097 0.4036 0.7917 1.000 4 a ? calc Uiso 0.02900
C30 C 1.0091(2) 0.3636(1) 0.6525(1) 1.000 4 a ? d Uani 0.0192(4)
H30A H 0.9433 0.3646 0.6232 1.000 4 a ? calc Uiso 0.02900
H30B H 1.0349 0.3025 0.6604 1.000 4 a ? calc Uiso 0.02900
H30C H 1.0936 0.3970 0.6434 1.000 4 a ? calc Uiso 0.02900
C15 C 1.0572(2) 0.4080(1) 0.7428(1) 1.000 4 a ? d Uani 0.0191(4)
H15A H 1.0174 0.4136 0.7783 1.000 4 a ? calc Uiso 0.02300
H15B H 1.1164 0.3545 0.7412 1.000 4 a ? calc Uiso 0.02300
C16 C 1.1400(2) 0.4894(1) 0.7278(1) 1.000 4 a ? d Uani 0.0197(4)
H16 H 1.2328 0.5027 0.7388 1.000 4 a ? calc Uiso 0.02400



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1' . . 1.4160(15) no
S1 O1'' . . 1.4178(17) no
S1 O17 . . 1.5674(15) no
S1 C12' . . 1.837(2) no
Si1 O3 . . 1.6475(14) no
Si1 C6' . . 1.854(2) no
Si1 C5' . . 1.870(2) no
Si1 C1' . . 1.889(2) no
F1 C12' . . 1.311(3) no
F2 C12' . . 1.320(3) no
F3 C12' . . 1.322(3) no
O3 C3 . . 1.424(2) no
O17 C17 . . 1.425(2) no
O12 C7' . . 1.353(2) no
O12 C12 . . 1.462(2) no
O7' C7' . . 1.204(2) no
C3' C1' . . 1.541(4) no
C3' H3'1 . . 0.9800 no
C3' H3'2 . . 0.9800 no
C3' H3'3 . . 0.9800 no
C1' C2' . . 1.534(3) no
C1' C4' . . 1.535(3) no
C3 C2 . . 1.525(3) no
C3 C4 . . 1.542(3) no
C3 H3 . . 1.0000 no
C4 C29 . . 1.536(3) no
C4 C28 . . 1.542(3) no
C4 C5 . . 1.560(3) no
C5 C6 . . 1.536(3) no
C5 C10 . . 1.566(2) no
C5 H5 . . 1.0000 no
C6 C7 . . 1.527(3) no
C6 H6A . . 0.9900 no
C6 H6B . . 0.9900 no
C7 C8 . . 1.538(3) no
C7 H7A . . 0.9900 no
C7 H7B . . 0.9900 no
C8 C18 . . 1.544(3) no
C8 C9 . . 1.564(3) no
C8 C14 . . 1.570(3) no
C14 C30 . . 1.547(3) no
C14 C13 . . 1.557(3) no
C14 C15 . . 1.561(3) no
C13 C17 . . 1.500(3) no
C13 C12 . . 1.510(3) no
C13 H13 . . 1.0000 no
C17 C16 . . 1.324(3) no
C10 C19 . . 1.536(3) no
C10 C1 . . 1.544(3) no
C10 C9 . . 1.580(3) no
C1 C2 . . 1.527(3) no
C1 H1A . . 0.9900 no
C1 H1B . . 0.9900 no
C2 H2A . . 0.9900 no
C2 H2B . . 0.9900 no
C4' H4'1 . . 0.9800 no
C4' H4'2 . . 0.9800 no
C4' H4'3 . . 0.9800 no
C2' H2'1 . . 0.9800 no
C2' H2'2 . . 0.9800 no
C2' H2'3 . . 0.9800 no
C6' H6'1 . . 0.9800 no
C6' H6'2 . . 0.9800 no
C6' H6'3 . . 0.9800 no
C5' H5'1 . . 0.9800 no
C5' H5'2 . . 0.9800 no
C5' H5'3 . . 0.9800 no
C29 H29A . . 0.9800 no
C29 H29B . . 0.9800 no
C29 H29C . . 0.9800 no
C28 H28A . . 0.9800 no
C28 H28B . . 0.9800 no
C28 H28C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C19 H19C . . 0.9800 no
C9 C11 . . 1.543(2) no
C9 H9 . . 1.0000 no
C11 C12 . . 1.538(3) no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C12 H12 . . 1.0000 no
C7' C8' . . 1.528(3) no
C8' C10' . . 1.500(4) no
C8' C9' . . 1.514(3) no
C8' C11' . . 1.543(4) no
C9' H9'1 . . 0.9800 no
C9' H9'2 . . 0.9800 no
C9' H9'3 . . 0.9800 no
C10' H10A . . 0.9800 no
C10' H10B . . 0.9800 no
C10' H10C . . 0.9800 no
C11' H11C . . 0.9800 no
C11' H11D . . 0.9800 no
C11' H11E . . 0.9800 no
C18 H18A . . 0.9800 no
C18 H18B . . 0.9800 no
C18 H18C . . 0.9800 no
C30 H30A . . 0.9800 no
C30 H30B . . 0.9800 no
C30 H30C . . 0.9800 no
C15 C16 . . 1.516(3) no
C15 H15A . . 0.9900 no
C15 H15B . . 0.9900 no
C16 H16 . . 0.9500 no
H10A H10C . . 1.6009(2) no
H9'1 H10C . . 2.4925(4) no
F1 F3 . . 2.1353(25) no
F1 O12 . . 3.3324(21) no
F1 O7' . . 3.3745(25) no
F1 O17 . . 2.8967(21) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1' S1 O1'' . . . 122.72(11) no
O1' S1 O17 . . . 105.72(9) no
O1'' S1 O17 . . . 112.55(9) no
O1' S1 C12' . . . 105.94(10) no
O1'' S1 C12' . . . 106.39(11) no
O17 S1 C12' . . . 101.28(10) no
O3 Si1 C6' . . . 109.93(10) no
O3 Si1 C5' . . . 111.45(9) no
C6' Si1 C5' . . . 108.62(12) no
O3 Si1 C1' . . . 103.14(9) no
C6' Si1 C1' . . . 111.73(13) no
C5' Si1 C1' . . . 111.92(11) no
C3 O3 Si1 . . . 130.17(12) no
C17 O17 S1 . . . 122.75(13) no
C7' O12 C12 . . . 116.33(15) no
C1' C3' H3'1 . . . 109.50 no
C1' C3' H3'2 . . . 109.50 no
H3'1 C3' H3'2 . . . 109.50 no
C1' C3' H3'3 . . . 109.50 no
H3'1 C3' H3'3 . . . 109.50 no
H3'2 C3' H3'3 . . . 109.50 no
C2' C1' C4' . . . 109.6(2) no
C2' C1' C3' . . . 108.8(2) no
C4' C1' C3' . . . 109.0(2) no
C2' C1' Si1 . . . 110.66(17) no
C4' C1' Si1 . . . 108.67(17) no
C3' C1' Si1 . . . 110.06(17) no
O3 C3 C2 . . . 108.53(16) no
O3 C3 C4 . . . 109.31(15) no
C2 C3 C4 . . . 113.29(16) no
O3 C3 H3 . . . 108.50 no
C2 C3 H3 . . . 108.50 no
C4 C3 H3 . . . 108.50 no
C29 C4 C28 . . . 107.27(16) no
C29 C4 C3 . . . 110.76(16) no
C28 C4 C3 . . . 106.72(15) no
C29 C4 C5 . . . 114.56(16) no
C28 C4 C5 . . . 109.60(16) no
C3 C4 C5 . . . 107.67(15) no
C6 C5 C4 . . . 113.84(15) no
C6 C5 C10 . . . 110.98(15) no
C4 C5 C10 . . . 116.81(15) no
C6 C5 H5 . . . 104.60 no
C4 C5 H5 . . . 104.60 no
C10 C5 H5 . . . 104.60 no
C7 C6 C5 . . . 110.99(16) no
C7 C6 H6A . . . 109.40 no
C5 C6 H6A . . . 109.40 no
C7 C6 H6B . . . 109.40 no
C5 C6 H6B . . . 109.40 no
H6A C6 H6B . . . 108.00 no
C6 C7 C8 . . . 112.65(16) no
C6 C7 H7A . . . 109.10 no
C8 C7 H7A . . . 109.10 no
C6 C7 H7B . . . 109.10 no
C8 C7 H7B . . . 109.10 no
H7A C7 H7B . . . 107.80 no
C7 C8 C18 . . . 107.97(15) no
C7 C8 C9 . . . 109.15(15) no
C18 C8 C9 . . . 113.01(16) no
C7 C8 C14 . . . 110.64(15) no
C18 C8 C14 . . . 110.32(15) no
C9 C8 C14 . . . 105.76(14) no
C30 C14 C13 . . . 110.26(16) no
C30 C14 C15 . . . 104.60(16) no
C13 C14 C15 . . . 101.03(14) no
C30 C14 C8 . . . 112.41(15) no
C13 C14 C8 . . . 109.09(15) no
C15 C14 C8 . . . 118.75(16) no
C17 C13 C12 . . . 124.30(17) no
C17 C13 C14 . . . 99.97(15) no
C12 C13 C14 . . . 111.77(15) no
C17 C13 H13 . . . 106.50 no
C12 C13 H13 . . . 106.50 no
C14 C13 H13 . . . 106.50 no
C16 C17 O17 . . . 127.54(18) no
C16 C17 C13 . . . 113.02(17) no
O17 C17 C13 . . . 118.89(17) no
F1 C12' F2 . . . 109.56(19) no
F1 C12' F3 . . . 108.4(2) no
F2 C12' F3 . . . 108.94(19) no
F1 C12' S1 . . . 111.33(16) no
F2 C12' S1 . . . 108.05(17) no
F3 C12' S1 . . . 110.54(16) no
C19 C10 C1 . . . 108.27(16) no
C19 C10 C5 . . . 115.20(15) no
C1 C10 C5 . . . 106.78(15) no
C19 C10 C9 . . . 112.29(15) no
C1 C10 C9 . . . 107.87(15) no
C5 C10 C9 . . . 106.09(14) no
C2 C1 C10 . . . 113.10(16) no
C2 C1 H1A . . . 109.00 no
C10 C1 H1A . . . 109.00 no
C2 C1 H1B . . . 109.00 no
C10 C1 H1B . . . 109.00 no
H1A C1 H1B . . . 107.80 no
C3 C2 C1 . . . 112.63(17) no
C3 C2 H2A . . . 109.10 no
C1 C2 H2A . . . 109.10 no
C3 C2 H2B . . . 109.10 no
C1 C2 H2B . . . 109.10 no
H2A C2 H2B . . . 107.80 no
C1' C4' H4'1 . . . 109.50 no
C1' C4' H4'2 . . . 109.50 no
H4'1 C4' H4'2 . . . 109.50 no
C1' C4' H4'3 . . . 109.50 no
H4'1 C4' H4'3 . . . 109.50 no
H4'2 C4' H4'3 . . . 109.50 no
C1' C2' H2'1 . . . 109.50 no
C1' C2' H2'2 . . . 109.50 no
H2'1 C2' H2'2 . . . 109.50 no
C1' C2' H2'3 . . . 109.50 no
H2'1 C2' H2'3 . . . 109.50 no
H2'2 C2' H2'3 . . . 109.50 no
Si1 C6' H6'1 . . . 109.50 no
Si1 C6' H6'2 . . . 109.50 no
H6'1 C6' H6'2 . . . 109.50 no
Si1 C6' H6'3 . . . 109.50 no
H6'1 C6' H6'3 . . . 109.50 no
H6'2 C6' H6'3 . . . 109.50 no
Si1 C5' H5'1 . . . 109.50 no
Si1 C5' H5'2 . . . 109.50 no
H5'1 C5' H5'2 . . . 109.50 no
Si1 C5' H5'3 . . . 109.50 no
H5'1 C5' H5'3 . . . 109.50 no
H5'2 C5' H5'3 . . . 109.50 no
C4 C29 H29A . . . 109.50 no
C4 C29 H29B . . . 109.50 no
H29A C29 H29B . . . 109.50 no
C4 C29 H29C . . . 109.50 no
H29A C29 H29C . . . 109.50 no
H29B C29 H29C . . . 109.50 no
C4 C28 H28A . . . 109.50 no
C4 C28 H28B . . . 109.50 no
H28A C28 H28B . . . 109.50 no
C4 C28 H28C . . . 109.50 no
H28A C28 H28C . . . 109.50 no
H28B C28 H28C . . . 109.50 no
C10 C19 H19A . . . 109.50 no
C10 C19 H19B . . . 109.50 no
H19A C19 H19B . . . 109.50 no
C10 C19 H19C . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C11 C9 C8 . . . 112.29(15) no
C11 C9 C10 . . . 112.91(15) no
C8 C9 C10 . . . 115.70(15) no
C11 C9 H9 . . . 104.90 no
C8 C9 H9 . . . 104.90 no
C10 C9 H9 . . . 104.90 no
C12 C11 C9 . . . 113.50(16) no
C12 C11 H11A . . . 108.90 no
C9 C11 H11A . . . 108.90 no
C12 C11 H11B . . . 108.90 no
C9 C11 H11B . . . 108.90 no
H11A C11 H11B . . . 107.70 no
O12 C12 C13 . . . 106.03(14) no
O12 C12 C11 . . . 108.67(15) no
C13 C12 C11 . . . 108.46(15) no
O12 C12 H12 . . . 111.20 no
C13 C12 H12 . . . 111.20 no
C11 C12 H12 . . . 111.20 no
O7' C7' O12 . . . 122.85(18) no
O7' C7' C8' . . . 125.36(18) no
O12 C7' C8' . . . 111.78(16) no
C10' C8' C9' . . . 111.2(3) no
C10' C8' C7' . . . 107.8(2) no
C9' C8' C7' . . . 111.34(17) no
C10' C8' C11' . . . 110.3(3) no
C9' C8' C11' . . . 108.7(2) no
C7' C8' C11' . . . 107.4(2) no
C8' C9' H9'1 . . . 109.50 no
C8' C9' H9'2 . . . 109.50 no
H9'1 C9' H9'2 . . . 109.50 no
C8' C9' H9'3 . . . 109.50 no
H9'1 C9' H9'3 . . . 109.50 no
H9'2 C9' H9'3 . . . 109.50 no
C8' C10' H10A . . . 109.50 no
C8' C10' H10B . . . 109.50 no
H10A C10' H10B . . . 109.50 no
C8' C10' H10C . . . 109.50 no
H10A C10' H10C . . . 109.50 no
H10B C10' H10C . . . 109.50 no
C8' C11' H11C . . . 109.50 no
C8' C11' H11D . . . 109.50 no
H11C C11' H11D . . . 109.50 no
C8' C11' H11E . . . 109.50 no
H11C C11' H11E . . . 109.50 no
H11D C11' H11E . . . 109.50 no
C8 C18 H18A . . . 109.50 no
C8 C18 H18B . . . 109.50 no
H18A C18 H18B . . . 109.50 no
C8 C18 H18C . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C14 C30 H30A . . . 109.50 no
C14 C30 H30B . . . 109.50 no
H30A C30 H30B . . . 109.50 no
C14 C30 H30C . . . 109.50 no
H30A C30 H30C . . . 109.50 no
H30B C30 H30C . . . 109.50 no
C16 C15 C14 . . . 102.65(16) no
C16 C15 H15A . . . 111.20 no
C14 C15 H15A . . . 111.20 no
C16 C15 H15B . . . 111.20 no
C14 C15 H15B . . . 111.20 no
H15A C15 H15B . . . 109.20 no
C17 C16 C15 . . . 108.87(18) no
C17 C16 H16 . . . 125.60 no
C15 C16 H16 . . . 125.60 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6' Si1 O3 C3 . . . . 94.51(19) no
C5' Si1 O3 C3 . . . . -26.0(2) no
C1' Si1 O3 C3 . . . . -146.22(17) no
O1' S1 O17 C17 . . . . -166.47(15) no
O1'' S1 O17 C17 . . . . -30.01(18) no
C12' S1 O17 C17 . . . . 83.22(17) no
O3 Si1 C1' C2' . . . . -173.60(16) no
C6' Si1 C1' C2' . . . . -55.6(2) no
C5' Si1 C1' C2' . . . . 66.49(19) no
O3 Si1 C1' C4' . . . . -53.23(19) no
C6' Si1 C1' C4' . . . . 64.8(2) no
C5' Si1 C1' C4' . . . . -173.14(18) no
O3 Si1 C1' C3' . . . . 66.06(17) no
C6' Si1 C1' C3' . . . . -175.91(16) no
C5' Si1 C1' C3' . . . . -53.85(19) no
Si1 O3 C3 C2 . . . . 99.64(18) no
Si1 O3 C3 C4 . . . . -136.36(15) no
O3 C3 C4 C29 . . . . -46.8(2) no
C2 C3 C4 C29 . . . . 74.4(2) no
O3 C3 C4 C28 . . . . 69.64(19) no
C2 C3 C4 C28 . . . . -169.20(17) no
O3 C3 C4 C5 . . . . -172.76(15) no
C2 C3 C4 C5 . . . . -51.6(2) no
C29 C4 C5 C6 . . . . 61.7(2) no
C28 C4 C5 C6 . . . . -58.9(2) no
C3 C4 C5 C6 . . . . -174.59(16) no
C29 C4 C5 C10 . . . . -69.7(2) no
C28 C4 C5 C10 . . . . 169.67(16) no
C3 C4 C5 C10 . . . . 54.0(2) no
C4 C5 C6 C7 . . . . 163.98(16) no
C10 C5 C6 C7 . . . . -61.8(2) no
C5 C6 C7 C8 . . . . 58.2(2) no
C6 C7 C8 C18 . . . . 71.4(2) no
C6 C7 C8 C9 . . . . -51.8(2) no
C6 C7 C8 C14 . . . . -167.76(16) no
C7 C8 C14 C30 . . . . 56.3(2) no
C18 C8 C14 C30 . . . . 175.70(16) no
C9 C8 C14 C30 . . . . -61.78(19) no
C7 C8 C14 C13 . . . . 178.90(15) no
C18 C8 C14 C13 . . . . -61.69(19) no
C9 C8 C14 C13 . . . . 60.83(18) no
C7 C8 C14 C15 . . . . -66.2(2) no
C18 C8 C14 C15 . . . . 53.2(2) no
C9 C8 C14 C15 . . . . 175.72(15) no
C30 C14 C13 C17 . . . . -74.13(18) no
C15 C14 C13 C17 . . . . 36.10(18) no
C8 C14 C13 C17 . . . . 161.98(15) no
C30 C14 C13 C12 . . . . 59.2(2) no
C15 C14 C13 C12 . . . . 169.44(16) no
C8 C14 C13 C12 . . . . -64.7(2) no
S1 O17 C17 C16 . . . . 52.4(3) no
S1 O17 C17 C13 . . . . -136.73(15) no
C12 C13 C17 C16 . . . . -153.24(18) no
C14 C13 C17 C16 . . . . -28.1(2) no
C12 C13 C17 O17 . . . . 34.6(3) no
C14 C13 C17 O17 . . . . 159.78(16) no
O1' S1 C12' F1 . . . . -58.48(19) no
O1'' S1 C12' F1 . . . . 169.45(16) no
O17 S1 C12' F1 . . . . 51.66(18) no
O1' S1 C12' F2 . . . . 61.87(18) no
O1'' S1 C12' F2 . . . . -70.20(18) no
O17 S1 C12' F2 . . . . 172.01(15) no
O1' S1 C12' F3 . . . . -179.01(17) no
O1'' S1 C12' F3 . . . . 48.9(2) no
O17 S1 C12' F3 . . . . -68.87(19) no
C6 C5 C10 C19 . . . . -67.2(2) no
C4 C5 C10 C19 . . . . 65.6(2) no
C6 C5 C10 C1 . . . . 172.59(16) no
C4 C5 C10 C1 . . . . -54.7(2) no
C6 C5 C10 C9 . . . . 57.72(19) no
C4 C5 C10 C9 . . . . -169.52(15) no
C19 C10 C1 C2 . . . . -71.3(2) no
C5 C10 C1 C2 . . . . 53.3(2) no
C9 C10 C1 C2 . . . . 166.97(16) no
O3 C3 C2 C1 . . . . 176.62(15) no
C4 C3 C2 C1 . . . . 55.0(2) no
C10 C1 C2 C3 . . . . -56.2(2) no
C7 C8 C9 C11 . . . . -176.07(16) no
C18 C8 C9 C11 . . . . 63.8(2) no
C14 C8 C9 C11 . . . . -57.01(19) no
C7 C8 C9 C10 . . . . 52.3(2) no
C18 C8 C9 C10 . . . . -67.9(2) no
C14 C8 C9 C10 . . . . 171.37(14) no
C19 C10 C9 C11 . . . . -59.5(2) no
C1 C10 C9 C11 . . . . 59.7(2) no
C5 C10 C9 C11 . . . . 173.80(15) no
C19 C10 C9 C8 . . . . 71.8(2) no
C1 C10 C9 C8 . . . . -168.99(15) no
C5 C10 C9 C8 . . . . -54.9(2) no
C8 C9 C11 C12 . . . . 55.1(2) no
C10 C9 C11 C12 . . . . -171.91(15) no
C7' O12 C12 C13 . . . . 166.22(16) no
C7' O12 C12 C11 . . . . -77.4(2) no
C17 C13 C12 O12 . . . . -65.6(2) no
C14 C13 C12 O12 . . . . 174.50(14) no
C17 C13 C12 C11 . . . . 177.82(17) no
C14 C13 C12 C11 . . . . 57.9(2) no
C9 C11 C12 O12 . . . . -167.92(15) no
C9 C11 C12 C13 . . . . -53.1(2) no
C12 O12 C7' O7' . . . . -2.1(3) no
C12 O12 C7' C8' . . . . 179.11(16) no
O7' C7' C8' C10' . . . . -103.1(3) no
O12 C7' C8' C10' . . . . 75.6(3) no
O7' C7' C8' C9' . . . . 134.7(3) no
O12 C7' C8' C9' . . . . -46.6(3) no
O7' C7' C8' C11' . . . . 15.8(3) no
O12 C7' C8' C11' . . . . -165.5(2) no
C30 C14 C15 C16 . . . . 81.01(18) no
C13 C14 C15 C16 . . . . -33.53(19) no
C8 C14 C15 C16 . . . . -152.67(16) no
O17 C17 C16 C15 . . . . 177.92(18) no
C13 C17 C16 C15 . . . . 6.6(2) no
C14 C15 C16 C17 . . . . 17.9(2) no
_chemical_name_systematic        fo10070
_chemical_name_common            ZQS
_exptl_crystal_colour            colorless
_chemical_melting_point          467-468
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Heat-sensitive, Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_fo1049a_0m
_audit_block_doi                 10.5517/cc1j5ql0
_database_code_depnum_ccdc_archive 'CCDC 1405682'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        fo10149a
_chemical_name_common            ZQS-fo10149a
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H58 O6 Si'
_chemical_formula_sum            'C33 H58 O6 Si'
_chemical_formula_weight         578.88
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.1824(8)
_cell_length_b                   12.1736(10)
_cell_length_c                   12.1396(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.485(3)
_cell_angle_gamma                90.00
_cell_volume                     1625.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      4.95
_cell_measurement_theta_max      68.65

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12191
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.95
_diffrn_reflns_theta_max         68.80
_reflns_number_total             4693
_reflns_number_gt                4476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1214P)²+3.2506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0032(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_number_reflns         4693
_refine_ls_number_parameters     417
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.2346
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C30 C -0.1477(5) 0.9309(5) 0.4430(4) 0.0238(11) Uani 1 1 d . A 3
H30A H -0.1141 0.9991 0.4789 0.036 Uiso 1 1 calc R A 3
H30B H -0.1122 0.8679 0.4877 0.036 Uiso 1 1 calc R A 3
H30C H -0.2362 0.9305 0.4380 0.036 Uiso 1 1 calc R A 3
O15 O -0.1700(3) 0.7922(3) 0.1668(3) 0.0272(9) Uani 1 1 d . A 3
O17 O -0.3599(3) 1.0712(4) 0.1433(3) 0.0322(10) Uani 1 1 d . A 3
O33 O -0.2818(4) 0.6404(4) 0.1733(4) 0.0452(12) Uani 1 1 d . A 3
O3 O 0.5549(3) 1.0025(3) 0.6736(3) 0.0238(8) Uani 1 1 d . A 3
C7 C 0.0754(4) 0.8095(4) 0.3929(5) 0.0233(12) Uani 1 1 d . A 3
H7A H 0.0467 0.7432 0.3485 0.028 Uiso 1 1 calc R A 3
H7B H 0.0436 0.8061 0.4637 0.028 Uiso 1 1 calc R A 3
C8 C 0.0244(4) 0.9122(5) 0.3271(5) 0.0219(11) Uani 1 1 d . A 3
C5 C 0.2615(4) 0.9094(4) 0.4887(5) 0.0223(11) Uani 1 1 d . A 3
H5 H 0.2150 0.9103 0.5516 0.027 Uiso 1 1 calc R A 3
C14 C -0.1170(4) 0.9232(5) 0.3238(4) 0.0207(11) Uani 1 1 d . A 3
C28 C 0.4139(5) 0.7967(5) 0.6232(5) 0.0281(12) Uani 1 1 d . A 3
H28A H 0.4089 0.7304 0.5768 0.042 Uiso 1 1 calc R A 3
H28B H 0.3495 0.7950 0.6682 0.042 Uiso 1 1 calc R A 3
H28C H 0.4934 0.7995 0.6729 0.042 Uiso 1 1 calc R A 3
C10 C 0.2258(4) 1.0180(5) 0.4239(4) 0.0217(10) Uani 1 1 d . A 3
C9 C 0.0830(4) 1.0177(5) 0.3887(5) 0.0249(11) Uani 1 1 d . A 3
H9 H 0.0516 1.0204 0.4607 0.030 Uiso 1 1 calc R A 3
C6 C 0.2154(4) 0.8088(5) 0.4198(5) 0.0260(12) Uani 1 1 d . A 3
H6A H 0.2441 0.7414 0.4622 0.031 Uiso 1 1 calc R A 3
H6B H 0.2480 0.8086 0.3492 0.031 Uiso 1 1 calc R A 3
C4 C 0.3977(4) 0.8998(5) 0.5467(5) 0.0253(12) Uani 1 1 d . A 3
C13 C -0.1662(4) 1.0249(5) 0.2552(5) 0.0252(11) Uani 1 1 d . A 3
H13 H -0.1456 1.0156 0.1789 0.030 Uiso 1 1 calc R A 3
C11 C 0.0334(5) 1.1220(5) 0.3248(6) 0.0364(16) Uani 1 1 d . A 3
H11A H 0.0616 1.1237 0.2521 0.044 Uiso 1 1 calc R A 3
H11B H 0.0675 1.1871 0.3684 0.044 Uiso 1 1 calc R A 3
C2' C 0.8503(5) 0.9739(5) 0.9301(5) 0.0324(13) Uani 1 1 d . A 3
H2'1 H 0.9344 0.9509 0.9311 0.049 Uiso 1 1 calc R A 3
H2'2 H 0.8110 0.9221 0.9741 0.049 Uiso 1 1 calc R A 3
H2'3 H 0.8497 1.0476 0.9626 0.049 Uiso 1 1 calc R A 3
C1 C 0.2600(5) 1.1133(5) 0.5084(5) 0.0271(13) Uani 1 1 d . A 3
H1A H 0.2446 1.1841 0.4682 0.032 Uiso 1 1 calc R A 3
H1B H 0.2069 1.1101 0.5653 0.032 Uiso 1 1 calc R A 3
C18 C 0.0558(5) 0.9042(6) 0.2086(5) 0.0320(14) Uani 1 1 d . A 3
H18A H 0.1443 0.9033 0.2143 0.048 Uiso 1 1 calc R A 3
H18B H 0.0217 0.9677 0.1640 0.048 Uiso 1 1 calc R A 3
H18C H 0.0212 0.8365 0.1724 0.048 Uiso 1 1 calc R A 3
C3 C 0.4267(4) 1.0013(5) 0.6272(5) 0.0258(12) Uani 1 1 d . A 3
H3 H 0.3802 0.9937 0.6897 0.031 Uiso 1 1 calc R A 3
C2 C 0.3931(5) 1.1094(5) 0.5678(5) 0.0266(13) Uani 1 1 d . A 3
H2A H 0.4462 1.1215 0.5120 0.032 Uiso 1 1 calc R A 3
H2B H 0.4080 1.1699 0.6231 0.032 Uiso 1 1 calc R A 3
C33 C -0.2132(5) 0.6938(5) 0.1305(5) 0.0274(12) Uani 1 1 d . A 3
C5' C 0.6081(5) 1.1636(5) 0.8515(6) 0.0362(15) Uani 1 1 d . A 3
H5'1 H 0.6484 1.2121 0.8051 0.054 Uiso 1 1 calc R A 3
H5'2 H 0.6483 1.1701 0.9300 0.054 Uiso 1 1 calc R A 3
H5'3 H 0.5225 1.1849 0.8443 0.054 Uiso 1 1 calc R A 3
C17 C -0.3044(4) 1.0162(5) 0.2418(4) 0.0259(11) Uani 1 1 d . A 3
H17 H -0.3318 1.0497 0.3082 0.031 Uiso 1 1 calc R A 3
C1' C 0.7808(5) 0.9758(5) 0.8090(5) 0.0297(13) Uani 1 1 d . A 3
C16 C -0.3290(5) 0.8906(5) 0.2392(5) 0.0284(13) Uani 1 1 d . A 3
H16A H -0.3806 0.8710 0.2945 0.034 Uiso 1 1 calc R A 3
H16B H -0.3714 0.8679 0.1639 0.034 Uiso 1 1 calc R A 3
C19 C 0.2912(5) 1.0388(5) 0.3224(5) 0.0279(13) Uani 1 1 d . A 3
H19A H 0.2359 1.0777 0.2633 0.042 Uiso 1 1 calc R A 3
H19B H 0.3145 0.9684 0.2935 0.042 Uiso 1 1 calc R A 3
H19C H 0.3641 1.0835 0.3469 0.042 Uiso 1 1 calc R A 3
C6' C 0.5428(6) 0.9287(6) 0.8964(5) 0.0381(15) Uani 1 1 d . A 3
H6'1 H 0.4579 0.9516 0.8913 0.057 Uiso 1 1 calc R A 3
H6'2 H 0.5856 0.9358 0.9740 0.057 Uiso 1 1 calc R A 3
H6'3 H 0.5455 0.8521 0.8724 0.057 Uiso 1 1 calc R A 3
C15 C -0.2042(4) 0.8327(5) 0.2687(5) 0.0244(12) Uani 1 1 d . A 3
H15 H -0.2078 0.7711 0.3224 0.029 Uiso 1 1 calc R A 3
C35 C -0.4878(5) 1.0840(6) 0.1359(5) 0.0350(15) Uani 1 1 d . A 3
H35A H -0.5247 1.0121 0.1440 0.053 Uiso 1 1 calc R A 3
H35B H -0.5230 1.1155 0.0629 0.053 Uiso 1 1 calc R A 3
H35C H -0.5036 1.1330 0.1957 0.053 Uiso 1 1 calc R A 3
C29 C 0.4899(4) 0.8905(5) 0.4692(5) 0.0294(13) Uani 1 1 d . A 3
H29A H 0.4607 0.8374 0.4097 0.044 Uiso 1 1 calc R A 3
H29B H 0.5680 0.8657 0.5121 0.044 Uiso 1 1 calc R A 3
H29C H 0.5003 0.9624 0.4359 0.044 Uiso 1 1 calc R A 3
C34 C -0.1679(6) 0.6603(5) 0.0260(6) 0.0382(15) Uani 1 1 d . A 3
H34A H -0.0799 0.6482 0.0438 0.057 Uiso 1 1 calc R A 3
H34B H -0.1859 0.7187 -0.0303 0.057 Uiso 1 1 calc R A 3
H34C H -0.2085 0.5924 -0.0037 0.057 Uiso 1 1 calc R A 3
C3' C 0.8445(5) 1.0562(6) 0.7425(6) 0.0378(15) Uani 1 1 d . A 3
H3'1 H 0.8503 1.1282 0.7791 0.057 Uiso 1 1 calc R A 3
H3'2 H 0.7979 1.0628 0.6662 0.057 Uiso 1 1 calc R A 3
H3'3 H 0.9264 1.0290 0.7395 0.057 Uiso 1 1 calc R A 3
C4' C 0.7850(6) 0.8610(6) 0.7584(6) 0.0427(16) Uani 1 1 d . A 3
H4'1 H 0.7439 0.8622 0.6798 0.064 Uiso 1 1 calc R A 3
H4'2 H 0.7438 0.8087 0.8002 0.064 Uiso 1 1 calc R A 3
H4'3 H 0.8698 0.8385 0.7627 0.064 Uiso 1 1 calc R A 3
Si1 Si 0.61785(12) 1.01788(13) 0.80387(12) 0.0251(4) Uani 1 1 d . A 3
C12 C -0.1066(5) 1.1298(5) 0.3029(6) 0.0346(15) Uani 1 1 d DU A 3
O12A O -0.1509(6) 1.2358(6) 0.2600(8) 0.0247(19) Uani 0.524(9) 1 d PDU B 1
C31A C -0.1389(8) 1.2497(10) 0.1533(9) 0.021(2) Uani 0.524(9) 1 d PDU B 1
C32A C -0.2053(18) 1.3484(13) 0.1035(15) 0.028(4) Uani 0.476(9) 1 d PDU B 1
H32A H -0.1794 1.3664 0.0327 0.042 Uiso 0.476(9) 1 calc PR B 1
H32B H -0.1875 1.4103 0.1554 0.042 Uiso 0.476(9) 1 calc PR B 1
H32C H -0.2929 1.3336 0.0894 0.042 Uiso 0.476(9) 1 calc PR B 1
O31A O -0.0797(6) 1.1940(6) 0.1006(6) 0.029(2) Uani 0.524(9) 1 d PDU B 1
O12B O -0.1445(8) 1.2038(8) 0.2029(9) 0.025(2) Uani 0.476(9) 1 d PDU B 2
C32B C -0.1872(17) 1.3780(14) 0.1238(17) 0.044(5) Uani 0.524(9) 1 d PDU B 2
H32D H -0.2066 1.4514 0.1486 0.065 Uiso 0.524(9) 1 calc PR B 2
H32E H -0.2616 1.3428 0.0842 0.065 Uiso 0.524(9) 1 calc PR B 2
H32F H -0.1283 1.3841 0.0734 0.065 Uiso 0.524(9) 1 calc PR B 2
C31B C -0.1351(9) 1.3115(10) 0.2214(9) 0.025(2) Uani 0.476(9) 1 d PDU B 2
O31B O -0.0914(8) 1.3469(7) 0.3126(8) 0.036(2) Uani 0.476(9) 1 d PDU B 2
H12 H -0.130(6) 1.139(6) 0.371(6) 0.030(18) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C30 C14 1.550(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O15 C33 1.336(7) . ?
O15 C15 1.446(7) . ?
O17 C17 1.411(7) . ?
O17 C35 1.425(6) . ?
O33 C33 1.194(7) . ?
O3 C3 1.441(6) . ?
O3 Si1 1.621(4) . ?
C7 C8 1.536(8) . ?
C7 C6 1.539(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C18 1.544(8) . ?
C8 C9 1.568(8) . ?
C8 C14 1.581(7) . ?
C5 C6 1.520(8) . ?
C5 C10 1.552(8) . ?
C5 C4 1.562(7) . ?
C5 H5 1.0000 . ?
C14 C13 1.536(8) . ?
C14 C15 1.540(7) . ?
C28 C4 1.553(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 C1 1.550(8) . ?
C10 C19 1.563(7) . ?
C10 C9 1.577(6) . ?
C9 C11 1.537(8) . ?
C9 H9 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C29 1.521(8) . ?
C4 C3 1.572(8) . ?
C13 C12 1.507(9) . ?
C13 C17 1.529(6) . ?
C13 H13 1.0000 . ?
C11 C12 1.542(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2' C1' 1.533(8) . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
C1 C2 1.532(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C2 1.516(8) . ?
C3 H3 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C33 C34 1.506(9) . ?
C5' Si1 1.875(6) . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C17 C16 1.553(9) . ?
C17 H17 1.0000 . ?
C1' C3' 1.525(9) . ?
C1' C4' 1.531(9) . ?
C1' Si1 1.883(6) . ?
C16 C15 1.546(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6' Si1 1.867(6) . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
C15 H15 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C12 H12 0.92(7) . ?
O12A C31A 1.337(12) . ?
C31A O31A 1.210(12) . ?
C31A C32A 1.482(16) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O12B C31B 1.331(13) . ?
C32B C31B 1.465(16) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C31B O31B 1.205(13) . ?

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_3
_geom_angle_publ_flag
C33 O15 C15 116.9(4) . . ?
C17 O17 C35 112.7(4) . . ?
C3 O3 Si1 127.4(3) . . ?
C8 C7 C6 112.5(4) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C18 107.9(4) . . ?
C7 C8 C9 109.6(4) . . ?
C18 C8 C9 110.5(4) . . ?
C7 C8 C14 110.9(4) . . ?
C18 C8 C14 112.2(4) . . ?
C9 C8 C14 105.7(4) . . ?
C6 C5 C10 112.1(4) . . ?
C6 C5 C4 113.2(4) . . ?
C10 C5 C4 115.6(4) . . ?
C6 C5 H5 104.9 . . ?
C10 C5 H5 104.9 . . ?
C4 C5 H5 104.9 . . ?
C13 C14 C15 101.8(4) . . ?
C13 C14 C30 109.8(4) . . ?
C15 C14 C30 102.7(4) . . ?
C13 C14 C8 109.9(4) . . ?
C15 C14 C8 120.1(4) . . ?
C30 C14 C8 111.9(4) . . ?
C1 C10 C5 107.0(4) . . ?
C1 C10 C19 107.8(4) . . ?
C5 C10 C19 115.1(4) . . ?
C1 C10 C9 107.2(4) . . ?
C5 C10 C9 106.9(4) . . ?
C19 C10 C9 112.5(4) . . ?
C11 C9 C8 110.8(4) . . ?
C11 C9 C10 112.9(4) . . ?
C8 C9 C10 116.4(4) . . ?
C11 C9 H9 105.2 . . ?
C8 C9 H9 105.2 . . ?
C10 C9 H9 105.2 . . ?
C5 C6 C7 110.1(4) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C29 C4 C28 107.0(4) . . ?
C29 C4 C5 116.2(5) . . ?
C28 C4 C5 109.1(4) . . ?
C29 C4 C3 110.9(4) . . ?
C28 C4 C3 106.0(4) . . ?
C5 C4 C3 107.2(4) . . ?
C12 C13 C17 117.9(5) . . ?
C12 C13 C14 112.6(4) . . ?
C17 C13 C14 104.9(4) . . ?
C12 C13 H13 106.9 . . ?
C17 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C9 C11 C12 113.6(5) . . ?
C9 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C9 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C2 C1 C10 113.0(4) . . ?
C2 C1 H1A 109.0 . . ?
C10 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C10 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O3 C3 C2 108.6(4) . . ?
O3 C3 C4 109.2(4) . . ?
C2 C3 C4 112.4(4) . . ?
O3 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C3 C2 C1 112.7(4) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O33 C33 O15 124.5(5) . . ?
O33 C33 C34 124.1(5) . . ?
O15 C33 C34 111.3(5) . . ?
O17 C17 C13 109.7(4) . . ?
O17 C17 C16 113.7(5) . . ?
C13 C17 C16 104.0(4) . . ?
O17 C17 H17 109.8 . . ?
C13 C17 H17 109.8 . . ?
C16 C17 H17 109.8 . . ?
C3' C1' C4' 108.8(5) . . ?
C3' C1' C2' 108.2(5) . . ?
C4' C1' C2' 108.9(5) . . ?
C3' C1' Si1 110.5(4) . . ?
C4' C1' Si1 109.6(4) . . ?
C2' C1' Si1 110.7(4) . . ?
C15 C16 C17 107.2(4) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O15 C15 C14 111.8(4) . . ?
O15 C15 C16 109.0(4) . . ?
C14 C15 C16 104.3(4) . . ?
O15 C15 H15 110.5 . . ?
C14 C15 H15 110.5 . . ?
C16 C15 H15 110.5 . . ?
O3 Si1 C6' 110.9(2) . . ?
O3 Si1 C5' 111.8(3) . . ?
C6' Si1 C5' 107.9(3) . . ?
O3 Si1 C1' 104.3(2) . . ?
C6' Si1 C1' 111.1(3) . . ?
C5' Si1 C1' 110.9(3) . . ?
C13 C12 C11 112.2(5) . . ?
C13 C12 H12 106(4) . . ?
C11 C12 H12 108(4) . . ?
O31A C31A O12A 127.0(11) . . ?
O31A C31A C32A 121.4(12) . . ?
O12A C31A C32A 111.6(11) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O31B C31B O12B 120.9(11) . . ?
O31B C31B C32B 125.4(13) . . ?
O12B C31B C32B 113.6(12) . . ?

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
C6 C7 C8 C18 69.1(6) . . . . ?
C6 C7 C8 C9 -51.3(6) . . . . ?
C6 C7 C8 C14 -167.7(4) . . . . ?
C7 C8 C14 C13 -178.7(4) . . . . ?
C18 C8 C14 C13 -57.9(6) . . . . ?
C9 C8 C14 C13 62.6(5) . . . . ?
C7 C8 C14 C15 -61.2(6) . . . . ?
C18 C8 C14 C15 59.5(7) . . . . ?
C9 C8 C14 C15 -179.9(5) . . . . ?
C7 C8 C14 C30 59.1(6) . . . . ?
C18 C8 C14 C30 179.9(5) . . . . ?
C9 C8 C14 C30 -59.6(5) . . . . ?
C6 C5 C10 C1 171.3(4) . . . . ?
C4 C5 C10 C1 -56.9(5) . . . . ?
C6 C5 C10 C19 -68.9(5) . . . . ?
C4 C5 C10 C19 62.8(6) . . . . ?
C6 C5 C10 C9 56.7(5) . . . . ?
C4 C5 C10 C9 -171.5(4) . . . . ?
C7 C8 C9 C11 -179.9(5) . . . . ?
C18 C8 C9 C11 61.4(5) . . . . ?
C14 C8 C9 C11 -60.3(5) . . . . ?
C7 C8 C9 C10 49.3(6) . . . . ?
C18 C8 C9 C10 -69.5(6) . . . . ?
C14 C8 C9 C10 168.9(4) . . . . ?
C1 C10 C9 C11 64.6(6) . . . . ?
C5 C10 C9 C11 179.1(5) . . . . ?
C19 C10 C9 C11 -53.7(7) . . . . ?
C1 C10 C9 C8 -165.6(5) . . . . ?
C5 C10 C9 C8 -51.1(6) . . . . ?
C19 C10 C9 C8 76.1(6) . . . . ?
C10 C5 C6 C7 -62.7(6) . . . . ?
C4 C5 C6 C7 164.4(5) . . . . ?
C8 C7 C6 C5 59.3(6) . . . . ?
C6 C5 C4 C29 63.0(6) . . . . ?
C10 C5 C4 C29 -68.2(6) . . . . ?
C6 C5 C4 C28 -57.9(6) . . . . ?
C10 C5 C4 C28 170.8(4) . . . . ?
C6 C5 C4 C3 -172.3(4) . . . . ?
C10 C5 C4 C3 56.4(6) . . . . ?
C15 C14 C13 C12 172.1(4) . . . . ?
C30 C14 C13 C12 63.8(5) . . . . ?
C8 C14 C13 C12 -59.6(6) . . . . ?
C15 C14 C13 C17 42.6(5) . . . . ?
C30 C14 C13 C17 -65.6(5) . . . . ?
C8 C14 C13 C17 170.9(4) . . . . ?
C8 C9 C11 C12 54.7(7) . . . . ?
C10 C9 C11 C12 -172.7(5) . . . . ?
C5 C10 C1 C2 54.1(6) . . . . ?
C19 C10 C1 C2 -70.2(6) . . . . ?
C9 C10 C1 C2 168.4(5) . . . . ?
Si1 O3 C3 C2 105.1(5) . . . . ?
Si1 O3 C3 C4 -131.9(4) . . . . ?
C29 C4 C3 O3 -46.0(6) . . . . ?
C28 C4 C3 O3 69.7(5) . . . . ?
C5 C4 C3 O3 -173.8(4) . . . . ?
C29 C4 C3 C2 74.7(5) . . . . ?
C28 C4 C3 C2 -169.6(4) . . . . ?
C5 C4 C3 C2 -53.1(5) . . . . ?
O3 C3 C2 C1 176.0(4) . . . . ?
C4 C3 C2 C1 55.0(6) . . . . ?
C10 C1 C2 C3 -55.9(7) . . . . ?
C15 O15 C33 O33 3.7(8) . . . . ?
C15 O15 C33 C34 -178.4(5) . . . . ?
C35 O17 C17 C13 -169.2(5) . . . . ?
C35 O17 C17 C16 74.8(6) . . . . ?
C12 C13 C17 O17 80.4(6) . . . . ?
C14 C13 C17 O17 -153.4(5) . . . . ?
C12 C13 C17 C16 -157.7(5) . . . . ?
C14 C13 C17 C16 -31.4(5) . . . . ?
O17 C17 C16 C15 127.5(4) . . . . ?
C13 C17 C16 C15 8.2(6) . . . . ?
C33 O15 C15 C14 160.0(4) . . . . ?
C33 O15 C15 C16 -85.1(5) . . . . ?
C13 C14 C15 O15 81.1(5) . . . . ?
C30 C14 C15 O15 -165.2(4) . . . . ?
C8 C14 C15 O15 -40.4(7) . . . . ?
C13 C14 C15 C16 -36.6(5) . . . . ?
C30 C14 C15 C16 77.2(5) . . . . ?
C8 C14 C15 C16 -158.0(5) . . . . ?
C17 C16 C15 O15 -101.7(5) . . . . ?
C17 C16 C15 C14 17.8(6) . . . . ?
C3 O3 Si1 C6' 46.4(5) . . . . ?
C3 O3 Si1 C5' -74.0(5) . . . . ?
C3 O3 Si1 C1' 166.1(4) . . . . ?
C3' C1' Si1 O3 66.1(5) . . . . ?
C4' C1' Si1 O3 -53.7(5) . . . . ?
C2' C1' Si1 O3 -173.9(4) . . . . ?
C3' C1' Si1 C6' -174.3(4) . . . . ?
C4' C1' Si1 C6' 65.8(5) . . . . ?
C2' C1' Si1 C6' -54.4(5) . . . . ?
C3' C1' Si1 C5' -54.3(5) . . . . ?
C4' C1' Si1 C5' -174.2(4) . . . . ?
C2' C1' Si1 C5' 65.6(5) . . . . ?
C17 C13 C12 C11 173.2(5) . . . . ?
C14 C13 C12 C11 50.8(7) . . . . ?
C9 C11 C12 C13 -48.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        68.80
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.106
_chemical_properties_physical    
'Air-sensitive, Heat-sensitive, Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_fo12062_0m
_audit_block_doi                 10.5517/cc1j5qm1
_database_code_depnum_ccdc_archive 'CCDC 1405683'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        fo12062
_chemical_name_common            ZQS-fo12062
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 O5'
_chemical_formula_sum            'C25 H40 O5'
_chemical_formula_weight         420.57
_chemical_absolute_configuration rm

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   7.3472(5)
_cell_length_b                   11.4681(8)
_cell_length_c                   26.6223(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2243.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5639
_cell_measurement_theta_min      5.09
_cell_measurement_theta_max      67.93

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          1.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4642
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11376
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1746
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         69.78
_reflns_number_total             3830
_reflns_number_gt                1903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.088(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_number_reflns         3830
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2829
_refine_ls_R_factor_gt           0.1555
_refine_ls_wR_factor_ref         0.4569
_refine_ls_wR_factor_gt          0.3719
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_restrained_S_all      1.582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 0.3852(9) 0.5529(6) 0.7949(2) 0.0694(19) Uani 1 1 d . . .
O17 O -0.0092(10) 0.5375(5) 0.7426(2) 0.076(2) Uani 1 1 d . . .
O31 O 0.4338(9) 0.7413(6) 0.8110(2) 0.074(2) Uani 1 1 d . . .
O3 O 0.2244(10) 0.6618(5) 1.1285(2) 0.0740(19) Uani 1 1 d . . .
H3 H 0.1297 0.6653 1.1461 0.111 Uiso 1 1 calc R . .
O15 O -0.2990(10) 0.3046(6) 0.8421(3) 0.084(2) Uani 1 1 d . . .
C29 C 0.1331(14) 0.4282(8) 1.0975(3) 0.073(3) Uani 1 1 d . . .
H29A H 0.1114 0.4391 1.1335 0.109 Uiso 1 1 calc R . .
H29B H 0.2643 0.4225 1.0913 0.109 Uiso 1 1 calc R . .
H29C H 0.0734 0.3564 1.0863 0.109 Uiso 1 1 calc R . .
C12 C 0.2346(12) 0.5485(8) 0.8325(3) 0.064(2) Uani 1 1 d . . .
H12 H 0.1618 0.6220 0.8309 0.077 Uiso 1 1 calc R . .
C2 C 0.3558(14) 0.6383(9) 1.0483(3) 0.068(3) Uani 1 1 d . . .
H2A H 0.4300 0.5725 1.0610 0.082 Uiso 1 1 calc R . .
H2B H 0.4246 0.7113 1.0540 0.082 Uiso 1 1 calc R . .
C18 C 0.0948(14) 0.2901(8) 0.9081(4) 0.078(3) Uani 1 1 d . . .
H18A H 0.0232 0.2380 0.8867 0.116 Uiso 1 1 calc R . .
H18B H 0.0935 0.2608 0.9427 0.116 Uiso 1 1 calc R . .
H18C H 0.2205 0.2932 0.8959 0.116 Uiso 1 1 calc R . .
C28 C -0.1332(15) 0.5602(9) 1.0912(4) 0.079(3) Uani 1 1 d . . .
H28A H -0.2101 0.4905 1.0891 0.119 Uiso 1 1 calc R . .
H28B H -0.1909 0.6243 1.0728 0.119 Uiso 1 1 calc R . .
H28C H -0.1181 0.5825 1.1265 0.119 Uiso 1 1 calc R . .
C31 C 0.4622(13) 0.6574(9) 0.7852(4) 0.068(2) Uani 1 1 d . . .
C13 C 0.1184(12) 0.4475(7) 0.8186(3) 0.059(2) Uani 1 1 d . . .
H13 H 0.1908 0.3764 0.8272 0.071 Uiso 1 1 calc R . .
C8 C 0.0090(15) 0.4174(8) 0.9067(3) 0.068(3) Uani 1 1 d . . .
C7 C -0.1523(13) 0.4181(9) 0.9422(3) 0.072(3) Uani 1 1 d . . .
H7A H -0.2306 0.3499 0.9350 0.086 Uiso 1 1 calc R . .
H7B H -0.2253 0.4894 0.9364 0.086 Uiso 1 1 calc R . .
C6 C -0.0914(15) 0.4143(8) 0.9979(3) 0.071(3) Uani 1 1 d . . .
H6A H -0.2003 0.4174 1.0198 0.085 Uiso 1 1 calc R . .
H6B H -0.0279 0.3397 1.0045 0.085 Uiso 1 1 calc R . .
C4 C 0.0543(12) 0.5339(8) 1.0680(4) 0.066(3) Uani 1 1 d . . .
C14 C -0.0481(14) 0.4446(8) 0.8527(3) 0.066(3) Uani 1 1 d . . .
C15 C -0.1711(14) 0.3537(8) 0.8259(4) 0.068(3) Uani 1 1 d . . .
C30 C -0.1644(12) 0.5592(8) 0.8479(4) 0.068(3) Uani 1 1 d . . .
H30A H -0.2844 0.5468 0.8631 0.102 Uiso 1 1 calc R . .
H30B H -0.1791 0.5792 0.8123 0.102 Uiso 1 1 calc R . .
H30C H -0.1022 0.6231 0.8653 0.102 Uiso 1 1 calc R . .
C11 C 0.3050(14) 0.5301(8) 0.8856(3) 0.068(3) Uani 1 1 d . . .
H11A H 0.3841 0.4602 0.8862 0.081 Uiso 1 1 calc R . .
H11B H 0.3800 0.5980 0.8954 0.081 Uiso 1 1 calc R . .
C17 C 0.0509(16) 0.4291(8) 0.7641(3) 0.070(3) Uani 1 1 d . . .
H17 H 0.1493 0.3939 0.7430 0.084 Uiso 1 1 calc R . .
C32 C 0.5754(14) 0.6532(9) 0.7387(3) 0.072(3) Uani 1 1 d . . .
H32A H 0.5081 0.6887 0.7108 0.109 Uiso 1 1 calc R . .
H32B H 0.6035 0.5719 0.7304 0.109 Uiso 1 1 calc R . .
H32C H 0.6889 0.6963 0.7442 0.109 Uiso 1 1 calc R . .
C3 C 0.1755(13) 0.6432(8) 1.0769(3) 0.064(2) Uani 1 1 d . . .
H3A H 0.1068 0.7132 1.0650 0.076 Uiso 1 1 calc R . .
C1 C 0.3215(14) 0.6223(8) 0.9919(3) 0.069(3) Uani 1 1 d . . .
H1A H 0.4402 0.6188 0.9743 0.083 Uiso 1 1 calc R . .
H1B H 0.2552 0.6913 0.9791 0.083 Uiso 1 1 calc R . .
C9 C 0.1531(12) 0.5145(7) 0.9233(3) 0.058(2) Uani 1 1 d . . .
H9 H 0.0830 0.5890 0.9207 0.069 Uiso 1 1 calc R . .
C5 C 0.0341(13) 0.5147(7) 1.0110(3) 0.062(2) Uani 1 1 d . . .
H5 H -0.0313 0.5857 0.9987 0.074 Uiso 1 1 calc R . .
C10 C 0.2093(14) 0.5095(7) 0.9788(3) 0.067(3) Uani 1 1 d . . .
C16 C -0.1043(15) 0.3439(8) 0.7706(3) 0.073(3) Uani 1 1 d . . .
H16A H -0.0625 0.2635 0.7635 0.088 Uiso 1 1 calc R . .
H16B H -0.2046 0.3630 0.7472 0.088 Uiso 1 1 calc R . .
C19 C 0.3348(14) 0.4022(8) 0.9903(4) 0.076(3) Uani 1 1 d . . .
H19A H 0.2662 0.3441 1.0095 0.114 Uiso 1 1 calc R . .
H19B H 0.4403 0.4279 1.0100 0.114 Uiso 1 1 calc R . .
H19C H 0.3764 0.3676 0.9587 0.114 Uiso 1 1 calc R . .
C33 C -0.0280(19) 0.5248(9) 0.6888(3) 0.088(4) Uani 1 1 d . . .
H33A H 0.0883 0.4997 0.6744 0.133 Uiso 1 1 calc R . .
H33B H -0.0635 0.5998 0.6741 0.133 Uiso 1 1 calc R . .
H33C H -0.1217 0.4664 0.6814 0.133 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 C31 1.351(11) . ?
O12 C12 1.494(11) . ?
O17 C17 1.438(11) . ?
O17 C33 1.447(10) . ?
O31 C31 1.200(11) . ?
O3 C3 1.437(10) . ?
O3 H3 0.8400 . ?
O15 C15 1.177(11) . ?
C29 C4 1.557(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 C13 1.486(13) . ?
C12 C11 1.518(11) . ?
C12 H12 1.0000 . ?
C2 C3 1.529(13) . ?
C2 C1 1.532(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 C8 1.590(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 C4 1.539(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.494(12) . ?
C13 C14 1.523(13) . ?
C13 C17 1.549(12) . ?
C13 H13 1.0000 . ?
C8 C7 1.515(13) . ?
C8 C14 1.530(12) . ?
C8 C9 1.599(13) . ?
C7 C6 1.550(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.516(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C5 1.542(12) . ?
C4 C3 1.555(13) . ?
C14 C15 1.553(14) . ?
C14 C30 1.573(12) . ?
C15 C16 1.556(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 C9 1.511(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 C16 1.512(15) . ?
C17 H17 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3A 1.0000 . ?
C1 C10 1.573(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 C10 1.537(12) . ?
C9 H9 1.0000 . ?
C5 C10 1.547(13) . ?
C5 H5 1.0000 . ?
C10 C19 1.568(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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_3
_geom_angle_publ_flag
C31 O12 C12 117.9(7) . . ?
C17 O17 C33 109.7(6) . . ?
C3 O3 H3 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C12 O12 106.5(7) . . ?
C13 C12 C11 108.6(7) . . ?
O12 C12 C11 112.1(7) . . ?
C13 C12 H12 109.8 . . ?
O12 C12 H12 109.8 . . ?
C11 C12 H12 109.8 . . ?
C3 C2 C1 110.4(8) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O31 C31 O12 122.0(9) . . ?
O31 C31 C32 126.7(8) . . ?
O12 C31 C32 111.2(8) . . ?
C12 C13 C14 109.3(7) . . ?
C12 C13 C17 121.6(7) . . ?
C14 C13 C17 107.4(8) . . ?
C12 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
C17 C13 H13 105.9 . . ?
C7 C8 C14 111.8(8) . . ?
C7 C8 C18 107.5(7) . . ?
C14 C8 C18 108.5(7) . . ?
C7 C8 C9 110.0(7) . . ?
C14 C8 C9 107.4(7) . . ?
C18 C8 C9 111.7(8) . . ?
C8 C7 C6 111.8(8) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C5 C6 C7 111.9(8) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C28 C4 C5 109.7(8) . . ?
C28 C4 C3 107.1(8) . . ?
C5 C4 C3 108.6(7) . . ?
C28 C4 C29 106.5(8) . . ?
C5 C4 C29 114.9(8) . . ?
C3 C4 C29 109.8(7) . . ?
C13 C14 C8 110.1(8) . . ?
C13 C14 C15 102.0(7) . . ?
C8 C14 C15 117.0(8) . . ?
C13 C14 C30 111.7(7) . . ?
C8 C14 C30 113.3(7) . . ?
C15 C14 C30 102.0(7) . . ?
O15 C15 C14 128.1(11) . . ?
O15 C15 C16 124.3(10) . . ?
C14 C15 C16 107.4(8) . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C11 C12 112.5(8) . . ?
C9 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C9 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O17 C17 C16 111.9(9) . . ?
O17 C17 C13 110.7(7) . . ?
C16 C17 C13 102.8(7) . . ?
O17 C17 H17 110.4 . . ?
C16 C17 H17 110.4 . . ?
C13 C17 H17 110.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C3 C2 105.4(7) . . ?
O3 C3 C4 114.0(7) . . ?
C2 C3 C4 113.0(7) . . ?
O3 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
C2 C1 C10 113.6(8) . . ?
C2 C1 H1A 108.8 . . ?
C10 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C10 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C11 C9 C10 116.5(8) . . ?
C11 C9 C8 112.9(6) . . ?
C10 C9 C8 114.6(7) . . ?
C11 C9 H9 103.6 . . ?
C10 C9 H9 103.6 . . ?
C8 C9 H9 103.6 . . ?
C6 C5 C4 113.1(8) . . ?
C6 C5 C10 110.5(7) . . ?
C4 C5 C10 118.1(8) . . ?
C6 C5 H5 104.6 . . ?
C4 C5 H5 104.6 . . ?
C10 C5 H5 104.6 . . ?
C9 C10 C5 107.9(8) . . ?
C9 C10 C19 112.0(7) . . ?
C5 C10 C19 114.3(7) . . ?
C9 C10 C1 108.9(7) . . ?
C5 C10 C1 106.4(7) . . ?
C19 C10 C1 107.1(8) . . ?
C17 C16 C15 107.5(8) . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O17 C33 H33A 109.5 . . ?
O17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C31 O12 C12 C13 152.6(7) . . . . ?
C31 O12 C12 C11 -88.7(9) . . . . ?
C12 O12 C31 O31 11.8(13) . . . . ?
C12 O12 C31 C32 -165.9(7) . . . . ?
O12 C12 C13 C14 -174.8(7) . . . . ?
C11 C12 C13 C14 64.2(9) . . . . ?
O12 C12 C13 C17 -48.9(11) . . . . ?
C11 C12 C13 C17 -169.9(8) . . . . ?
C14 C8 C7 C6 -169.1(7) . . . . ?
C18 C8 C7 C6 72.0(9) . . . . ?
C9 C8 C7 C6 -49.9(10) . . . . ?
C8 C7 C6 C5 57.2(11) . . . . ?
C12 C13 C14 C8 -67.0(9) . . . . ?
C17 C13 C14 C8 159.3(7) . . . . ?
C12 C13 C14 C15 168.1(7) . . . . ?
C17 C13 C14 C15 34.4(9) . . . . ?
C12 C13 C14 C30 59.8(9) . . . . ?
C17 C13 C14 C30 -73.9(9) . . . . ?
C7 C8 C14 C13 177.9(8) . . . . ?
C18 C8 C14 C13 -63.7(10) . . . . ?
C9 C8 C14 C13 57.2(9) . . . . ?
C7 C8 C14 C15 -66.2(10) . . . . ?
C18 C8 C14 C15 52.1(11) . . . . ?
C9 C8 C14 C15 173.0(8) . . . . ?
C7 C8 C14 C30 52.0(10) . . . . ?
C18 C8 C14 C30 170.3(8) . . . . ?
C9 C8 C14 C30 -68.8(9) . . . . ?
C13 C14 C15 O15 164.3(9) . . . . ?
C8 C14 C15 O15 44.1(13) . . . . ?
C30 C14 C15 O15 -80.1(11) . . . . ?
C13 C14 C15 C16 -19.9(9) . . . . ?
C8 C14 C15 C16 -140.1(8) . . . . ?
C30 C14 C15 C16 95.7(8) . . . . ?
C13 C12 C11 C9 -57.3(10) . . . . ?
O12 C12 C11 C9 -174.8(7) . . . . ?
C33 O17 C17 C16 -80.2(10) . . . . ?
C33 O17 C17 C13 165.8(9) . . . . ?
C12 C13 C17 O17 -42.9(12) . . . . ?
C14 C13 C17 O17 83.8(9) . . . . ?
C12 C13 C17 C16 -162.6(8) . . . . ?
C14 C13 C17 C16 -35.8(9) . . . . ?
C1 C2 C3 O3 -178.3(7) . . . . ?
C1 C2 C3 C4 56.6(10) . . . . ?
C28 C4 C3 O3 69.3(10) . . . . ?
C5 C4 C3 O3 -172.3(7) . . . . ?
C29 C4 C3 O3 -45.9(11) . . . . ?
C28 C4 C3 C2 -170.4(8) . . . . ?
C5 C4 C3 C2 -52.0(10) . . . . ?
C29 C4 C3 C2 74.4(10) . . . . ?
C3 C2 C1 C10 -58.1(11) . . . . ?
C12 C11 C9 C10 -173.1(7) . . . . ?
C12 C11 C9 C8 51.2(10) . . . . ?
C7 C8 C9 C11 -172.1(7) . . . . ?
C14 C8 C9 C11 -50.3(10) . . . . ?
C18 C8 C9 C11 68.6(10) . . . . ?
C7 C8 C9 C10 51.4(10) . . . . ?
C14 C8 C9 C10 173.2(7) . . . . ?
C18 C8 C9 C10 -67.9(9) . . . . ?
C7 C6 C5 C4 163.9(8) . . . . ?
C7 C6 C5 C10 -61.2(10) . . . . ?
C28 C4 C5 C6 -59.7(10) . . . . ?
C3 C4 C5 C6 -176.5(8) . . . . ?
C29 C4 C5 C6 60.1(11) . . . . ?
C28 C4 C5 C10 169.0(8) . . . . ?
C3 C4 C5 C10 52.3(10) . . . . ?
C29 C4 C5 C10 -71.1(10) . . . . ?
C11 C9 C10 C5 170.5(7) . . . . ?
C8 C9 C10 C5 -54.7(9) . . . . ?
C11 C9 C10 C19 -62.8(10) . . . . ?
C8 C9 C10 C19 72.1(10) . . . . ?
C11 C9 C10 C1 55.4(10) . . . . ?
C8 C9 C10 C1 -169.7(7) . . . . ?
C6 C5 C10 C9 58.7(9) . . . . ?
C4 C5 C10 C9 -168.9(7) . . . . ?
C6 C5 C10 C19 -66.7(10) . . . . ?
C4 C5 C10 C19 65.7(10) . . . . ?
C6 C5 C10 C1 175.4(7) . . . . ?
C4 C5 C10 C1 -52.2(10) . . . . ?
C2 C1 C10 C9 169.6(8) . . . . ?
C2 C1 C10 C5 53.5(10) . . . . ?
C2 C1 C10 C19 -69.1(10) . . . . ?
O17 C17 C16 C15 -96.8(8) . . . . ?
C13 C17 C16 C15 22.0(9) . . . . ?
O15 C15 C16 C17 174.5(9) . . . . ?
C14 C15 C16 C17 -1.5(9) . . . . ?

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
O3 H3 O31 0.84 2.13 2.896(10) 152.2 2_467

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        69.78
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.178
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Light-sensitive'
