#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4101148
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C54 H66 B3 N3 O9'
_chemical_formula_weight         933.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5572(2)
_cell_length_b                   51.067(2)
_cell_length_c                   10.1724(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4876.4(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.272
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O1 O 0.2364(4) 0.21828(8) 0.8915(3) 0.0293(11) Uani 1 1 d . . .
O2 O 0.2984(4) 0.18557(7) 0.7440(3) 0.0260(11) Uani 1 1 d . . .
O3 O 0.4370(4) 0.18840(7) 0.9710(3) 0.0250(11) Uani 1 1 d . . .
N1 N 0.6037(5) 0.22102(9) 1.1249(4) 0.0259(13) Uani 1 1 d . . .
H1C H 0.5605 0.2062 1.0821 0.031 Uiso 1 1 calc R . .
B1 B 0.3618(8) 0.20393(15) 0.8556(7) 0.023(2) Uani 1 1 d . . .
C1 C 0.5745(6) 0.22090(12) 1.2637(5) 0.0379(19) Uani 1 1 d . . .
H1A H 0.4761 0.2178 1.2668 0.046 Uiso 1 1 d R . .
H1B H 0.6037 0.2374 1.3051 0.046 Uiso 1 1 d R . .
C2 C 0.6742(7) 0.19973(12) 1.3324(5) 0.044(2) Uani 1 1 d . . .
H2A H 0.6335 0.1830 1.3042 0.052 Uiso 1 1 d R . .
H2B H 0.6911 0.2007 1.4283 0.052 Uiso 1 1 d R . .
C3 C 0.8087(6) 0.20387(12) 1.2748(6) 0.049(2) Uani 1 1 d . . .
H3A H 0.8548 0.1876 1.2622 0.058 Uiso 1 1 d R . .
H3B H 0.8734 0.2145 1.3364 0.058 Uiso 1 1 d R . .
C4 C 0.7625(6) 0.21736(12) 1.1394(6) 0.0387(19) Uani 1 1 d . . .
H4A H 0.8054 0.2344 1.1418 0.046 Uiso 1 1 d R . .
H4B H 0.7877 0.2074 1.0672 0.046 Uiso 1 1 d R . .
C5 C 0.5428(6) 0.24424(12) 1.0441(5) 0.0364(19) Uani 1 1 d . . .
H5A H 0.5925 0.2594 1.0843 0.044 Uiso 1 1 d R . .
H5B H 0.4436 0.2461 1.0478 0.044 Uiso 1 1 d R . .
C6 C 0.5587(6) 0.24167(13) 0.8983(6) 0.0258(17) Uani 1 1 d . . .
C7 C 0.6463(6) 0.25976(12) 0.8517(6) 0.0293(18) Uani 1 1 d . . .
H7A H 0.6974 0.2724 0.9123 0.035 Uiso 1 1 d R . .
C8 C 0.6614(6) 0.25999(12) 0.7184(6) 0.038(2) Uani 1 1 d . . .
H8A H 0.7222 0.2725 0.6863 0.046 Uiso 1 1 d R . .
C9 C 0.5883(6) 0.24161(13) 0.6324(6) 0.0337(19) Uani 1 1 d . . .
H9A H 0.5987 0.2414 0.5404 0.040 Uiso 1 1 d R . .
C10 C 0.4988(6) 0.22417(12) 0.6791(5) 0.0240(17) Uani 1 1 d . . .
H10C H 0.4473 0.2118 0.6173 0.029 Uiso 1 1 d R . .
C11 C 0.4781(6) 0.22323(12) 0.8121(6) 0.0222(17) Uani 1 1 d . . .
C12 C 0.1542(7) 0.18711(12) 0.7354(6) 0.0242(17) Uani 1 1 d . . .
C13 C 0.0510(7) 0.17241(12) 0.6542(5) 0.0330(18) Uani 1 1 d . . .
H13C H 0.0768 0.1595 0.5943 0.040 Uiso 1 1 d R . .
C14 C -0.0915(7) 0.17733(14) 0.6636(7) 0.043(2) Uani 1 1 d . . .
H14C H -0.1664 0.1677 0.6083 0.052 Uiso 1 1 d R . .
C15 C -0.1265(7) 0.19586(14) 0.7493(7) 0.040(2) Uani 1 1 d . . .
H15C H -0.2248 0.1983 0.7550 0.049 Uiso 1 1 d R . .
C16 C -0.0197(8) 0.21052(12) 0.8308(6) 0.0344(19) Uani 1 1 d . . .
H16C H -0.0436 0.2239 0.8893 0.041 Uiso 1 1 d R . .
C17 C 0.1192(8) 0.20592(13) 0.8227(6) 0.0242(17) Uani 1 1 d . . .
C18 C 0.3472(5) 0.17170(11) 1.0325(5) 0.0361(19) Uani 1 1 d . . .
H18G H 0.4038 0.1626 1.1065 0.054 Uiso 1 1 d R . .
H18H H 0.2749 0.1817 1.0636 0.054 Uiso 1 1 d R . .
H18I H 0.3031 0.1592 0.9669 0.054 Uiso 1 1 d R . .
O1A O 0.1612(4) 0.13875(7) 0.1571(3) 0.0274(11) Uani 1 1 d . . .
O2A O 0.0954(4) 0.12020(7) 0.3495(3) 0.0281(12) Uani 1 1 d . . .
O3A O 0.3146(4) 0.14607(8) 0.3765(3) 0.0291(12) Uani 1 1 d . . .
N1A N 0.3998(5) 0.11340(10) 0.5812(4) 0.0253(14) Uani 1 1 d . . .
H1AC H 0.3655 0.1271 0.5242 0.030 Uiso 1 1 calc R . .
B1A B 0.2265(8) 0.12718(16) 0.2899(7) 0.024(2) Uani 1 1 d . . .
C1A C 0.3595(6) 0.11924(11) 0.7162(5) 0.0330(18) Uani 1 1 d . . .
H1AA H 0.3148 0.1041 0.7457 0.040 Uiso 1 1 d R . .
H1AB H 0.2953 0.1338 0.7113 0.040 Uiso 1 1 d R . .
C2A C 0.4969(6) 0.12523(13) 0.8090(6) 0.049(2) Uani 1 1 d . . .
H2AA H 0.5326 0.1099 0.8593 0.059 Uiso 1 1 d R . .
H2AB H 0.4853 0.1390 0.8704 0.059 Uiso 1 1 d R . .
C3A C 0.5983(6) 0.13340(12) 0.7177(6) 0.041(2) Uani 1 1 d . . .
H3AA H 0.6960 0.1321 0.7620 0.050 Uiso 1 1 d R . .
H3AB H 0.5788 0.1510 0.6858 0.050 Uiso 1 1 d R . .
C4A C 0.5588(6) 0.11436(12) 0.6026(5) 0.0357(19) Uani 1 1 d . . .
H4AA H 0.5934 0.1198 0.5242 0.043 Uiso 1 1 d R . .
H4AB H 0.5957 0.0973 0.6295 0.043 Uiso 1 1 d R . .
C5A C 0.3337(6) 0.08859(11) 0.5174(5) 0.0288(18) Uani 1 1 d . . .
H5AA H 0.2319 0.0894 0.5069 0.035 Uiso 1 1 d R . .
H5AB H 0.3675 0.0743 0.5759 0.035 Uiso 1 1 d R . .
C6A C 0.3724(6) 0.08480(12) 0.3825(6) 0.0210(17) Uani 1 1 d . . .
C7A C 0.4572(6) 0.06334(12) 0.3654(6) 0.0324(18) Uani 1 1 d . . .
H7AA H 0.4858 0.0514 0.4386 0.039 Uiso 1 1 d R . .
C8A C 0.5002(6) 0.05873(13) 0.2462(6) 0.041(2) Uani 1 1 d . . .
H8AA H 0.5612 0.0443 0.2349 0.049 Uiso 1 1 d R . .
C9A C 0.4578(6) 0.07572(13) 0.1394(6) 0.0334(19) Uani 1 1 d . . .
H9AA H 0.4854 0.0726 0.0547 0.040 Uiso 1 1 d R . .
C10A C 0.3723(6) 0.09684(12) 0.1570(5) 0.0243(17) Uani 1 1 d . . .
H10B H 0.3422 0.1084 0.0825 0.029 Uiso 1 1 d R . .
C11A C 0.3258(6) 0.10208(12) 0.2761(5) 0.0215(16) Uani 1 1 d . . .
C12A C 0.0182(7) 0.14026(12) 0.1506(7) 0.0295(18) Uani 1 1 d . . .
C13A C -0.0821(7) 0.15071(11) 0.0472(6) 0.0305(18) Uani 1 1 d . . .
H13B H -0.0526 0.1588 -0.0284 0.037 Uiso 1 1 d R . .
C14A C -0.2243(7) 0.14939(13) 0.0591(7) 0.042(2) Uani 1 1 d . . .
H14B H -0.2967 0.1559 -0.0117 0.050 Uiso 1 1 d R . .
C15A C -0.2624(7) 0.13789(13) 0.1687(8) 0.045(2) Uani 1 1 d . . .
H15B H -0.3616 0.1370 0.1736 0.054 Uiso 1 1 d R . .
C16A C -0.1610(8) 0.12781(11) 0.2737(6) 0.037(2) Uani 1 1 d . . .
H16B H -0.1870 0.1203 0.3523 0.044 Uiso 1 1 d R . .
C17A C -0.0208(7) 0.12920(12) 0.2621(6) 0.0255(18) Uani 1 1 d . . .
C18A C 0.2573(6) 0.17177(12) 0.3843(5) 0.0394(19) Uani 1 1 d . . .
H18D H 0.3238 0.1823 0.4443 0.059 Uiso 1 1 d R . .
H18E H 0.2409 0.1795 0.2967 0.059 Uiso 1 1 d R . .
H18F H 0.1691 0.1708 0.4161 0.059 Uiso 1 1 d R . .
O1B O 0.5592(4) 0.05243(7) 0.8514(3) 0.0273(11) Uani 1 1 d . . .
O2B O 0.6062(4) 0.02081(7) 0.6951(3) 0.0294(12) Uani 1 1 d . . .
O3B O 0.7629(4) 0.02275(8) 0.9149(3) 0.0274(11) Uani 1 1 d . . .
N1B N 0.9159(5) 0.05708(10) 1.0637(4) 0.0266(14) Uani 1 1 d . . .
H1BC H 0.8701 0.0423 1.0227 0.032 Uiso 1 1 calc R . .
B1B B 0.6809(8) 0.03837(15) 0.8043(7) 0.023(2) Uani 1 1 d . . .
C1B C 1.0703(6) 0.05283(12) 1.0720(6) 0.044(2) Uani 1 1 d . . .
H1BA H 1.1208 0.0691 1.0890 0.052 Uiso 1 1 d R . .
H1BB H 1.0905 0.0451 0.9915 0.052 Uiso 1 1 d R . .
C2B C 1.1089(6) 0.03475(13) 1.1916(6) 0.047(2) Uani 1 1 d . . .
H2BA H 1.2077 0.0359 1.2326 0.057 Uiso 1 1 d R . .
H2BB H 1.0867 0.0170 1.1647 0.057 Uiso 1 1 d R . .
C3B C 1.0161(7) 0.04436(14) 1.2869(6) 0.068(3) Uani 1 1 d . . .
H3BA H 1.0690 0.0560 1.3519 0.081 Uiso 1 1 d R . .
H3BB H 0.9851 0.0298 1.3336 0.081 Uiso 1 1 d R . .
C4B C 0.8922(7) 0.05705(13) 1.2062(5) 0.042(2) Uani 1 1 d . . .
H4BA H 0.8052 0.0482 1.2129 0.051 Uiso 1 1 d R . .
H4BB H 0.8876 0.0748 1.2359 0.051 Uiso 1 1 d R . .
C5B C 0.8526(6) 0.08035(11) 0.9827(5) 0.0348(18) Uani 1 1 d . . .
H5BA H 0.9031 0.0957 1.0200 0.042 Uiso 1 1 d R . .
H5BB H 0.7545 0.0821 0.9907 0.042 Uiso 1 1 d R . .
C6B C 0.8642(6) 0.07827(13) 0.8370(6) 0.0260(18) Uani 1 1 d . . .
C7B C 0.9471(6) 0.09639(12) 0.7870(6) 0.0352(19) Uani 1 1 d . . .
H7BA H 0.9996 0.1090 0.8467 0.042 Uiso 1 1 d R . .
C8B C 0.9584(6) 0.09634(13) 0.6541(6) 0.0355(19) Uani 1 1 d . . .
H8BA H 1.0126 0.1093 0.6174 0.043 Uiso 1 1 d R . .
C9B C 0.8874(6) 0.07717(13) 0.5697(6) 0.0294(19) Uani 1 1 d . . .
H9BA H 0.8940 0.0765 0.4767 0.035 Uiso 1 1 d R . .
C10B C 0.8066(5) 0.05866(12) 0.6222(5) 0.0252(17) Uani 1 1 d . . .
H10A H 0.7590 0.0453 0.5641 0.030 Uiso 1 1 d R . .
C11B C 0.7893(6) 0.05864(12) 0.7560(5) 0.0180(16) Uani 1 1 d . . .
C12B C 0.4341(7) 0.04152(13) 0.7860(6) 0.0266(18) Uani 1 1 d . . .
C13B C 0.2981(7) 0.04772(12) 0.7976(6) 0.0273(18) Uani 1 1 d . . .
H13A H 0.2806 0.0604 0.8624 0.033 Uiso 1 1 d R . .
C14B C 0.1890(7) 0.03469(14) 0.7120(7) 0.040(2) Uani 1 1 d . . .
H14A H 0.0913 0.0383 0.7161 0.049 Uiso 1 1 d R . .
C15B C 0.2168(7) 0.01652(14) 0.6204(6) 0.040(2) Uani 1 1 d . . .
H15A H 0.1382 0.0080 0.5639 0.048 Uiso 1 1 d R . .
C16B C 0.3552(7) 0.01058(12) 0.6075(6) 0.0326(19) Uani 1 1 d . . .
H16A H 0.3761 -0.0018 0.5430 0.039 Uiso 1 1 d R . .
C17B C 0.4635(7) 0.02344(13) 0.6934(6) 0.0242(17) Uani 1 1 d . . .
C18B C 0.6834(6) 0.00456(11) 0.9790(5) 0.0410(19) Uani 1 1 d . . .
H18A H 0.7466 -0.0046 1.0484 0.061 Uiso 1 1 d R . .
H18B H 0.6131 0.0138 1.0171 0.061 Uiso 1 1 d R . .
H18C H 0.6371 -0.0078 0.9139 0.061 Uiso 1 1 d R . .
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
O1 C17 1.360(6) . ?
O1 B1 1.507(7) . ?
O2 C12 1.366(6) . ?
O2 B1 1.509(7) . ?
O3 C18 1.434(5) . ?
O3 B1 1.486(7) . ?
N1 C1 1.490(5) . ?
N1 C5 1.497(6) . ?
N1 C4 1.509(6) . ?
N1 H1C 0.9300 . ?
B1 C11 1.609(8) . ?
C1 C2 1.521(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9598 . ?
C2 C3 1.524(7) . ?
C2 H2A 0.9603 . ?
C2 H2B 0.9601 . ?
C3 C4 1.529(6) . ?
C3 H3A 0.9596 . ?
C3 H3B 0.9601 . ?
C4 H4A 0.9602 . ?
C4 H4B 0.9599 . ?
C5 C6 1.525(6) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9600 . ?
C6 C7 1.388(7) . ?
C6 C11 1.413(7) . ?
C7 C8 1.391(7) . ?
C7 H7A 0.9603 . ?
C8 C9 1.380(7) . ?
C8 H8A 0.9602 . ?
C9 C10 1.379(6) . ?
C9 H9A 0.9601 . ?
C10 C11 1.404(6) . ?
C10 H10C 0.9600 . ?
C12 C13 1.383(7) . ?
C12 C17 1.390(7) . ?
C13 C14 1.405(7) . ?
C13 H13C 0.9601 . ?
C14 C15 1.369(8) . ?
C14 H14C 0.9602 . ?
C15 C16 1.404(7) . ?
C15 H15C 0.9600 . ?
C16 C17 1.366(7) . ?
C16 H16C 0.9601 . ?
C18 H18G 0.9601 . ?
C18 H18H 0.9599 . ?
C18 H18I 0.9602 . ?
O1A C12A 1.358(6) . ?
O1A B1A 1.499(7) . ?
O2A C17A 1.365(6) . ?
O2A B1A 1.533(7) . ?
O3A C18A 1.430(5) . ?
O3A B1A 1.462(7) . ?
N1A C4A 1.495(5) . ?
N1A C5A 1.507(6) . ?
N1A C1A 1.524(5) . ?
N1A H1AC 0.9300 . ?
B1A C11A 1.616(8) . ?
C1A C2A 1.498(6) . ?
C1A H1AA 0.9597 . ?
C1A H1AB 0.9603 . ?
C2A C3A 1.521(6) . ?
C2A H2AA 0.9601 . ?
C2A H2AB 0.9599 . ?
C3A C4A 1.514(6) . ?
C3A H3AA 0.9601 . ?
C3A H3AB 0.9599 . ?
C4A H4AA 0.9599 . ?
C4A H4AB 0.9602 . ?
C5A C6A 1.499(7) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C6A C7A 1.394(7) . ?
C6A C11A 1.403(7) . ?
C7A C8A 1.371(7) . ?
C7A H7AA 0.9601 . ?
C8A C9A 1.390(7) . ?
C8A H8AA 0.9600 . ?
C9A C10A 1.384(7) . ?
C9A H9AA 0.9600 . ?
C10A C11A 1.393(6) . ?
C10A H10B 0.9601 . ?
C12A C17A 1.379(7) . ?
C12A C13A 1.389(7) . ?
C13A C14A 1.388(7) . ?
C13A H13B 0.9598 . ?
C14A C15A 1.369(7) . ?
C14A H14B 0.9601 . ?
C15A C16A 1.399(7) . ?
C15A H15B 0.9600 . ?
C16A C17A 1.370(7) . ?
C16A H16B 0.9599 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9603 . ?
C18A H18F 0.9599 . ?
O1B C12B 1.372(6) . ?
O1B B1B 1.519(7) . ?
O2B C17B 1.368(6) . ?
O2B B1B 1.500(7) . ?
O3B C18B 1.432(5) . ?
O3B B1B 1.477(7) . ?
N1B C1B 1.479(6) . ?
N1B C5B 1.507(6) . ?
N1B C4B 1.508(5) . ?
N1B H1BC 0.9300 . ?
B1B C11B 1.605(8) . ?
C1B C2B 1.517(6) . ?
C1B H1BA 0.9599 . ?
C1B H1BB 0.9600 . ?
C2B C3B 1.513(6) . ?
C2B H2BA 0.9599 . ?
C2B H2BB 0.9600 . ?
C3B C4B 1.460(6) . ?
C3B H3BA 0.9598 . ?
C3B H3BB 0.9603 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9598 . ?
C5B C6B 1.511(6) . ?
C5B H5BA 0.9605 . ?
C5B H5BB 0.9600 . ?
C6B C7B 1.377(7) . ?
C6B C11B 1.405(7) . ?
C7B C8B 1.377(7) . ?
C7B H7BA 0.9600 . ?
C8B C9B 1.391(7) . ?
C8B H8BA 0.9597 . ?
C9B C10B 1.389(7) . ?
C9B H9BA 0.9600 . ?
C10B C11B 1.402(6) . ?
C10B H10A 0.9602 . ?
C12B C13B 1.364(7) . ?
C12B C17B 1.386(7) . ?
C13B C14B 1.396(7) . ?
C13B H13A 0.9597 . ?
C14B C15B 1.376(7) . ?
C14B H14A 0.9600 . ?
C15B C16B 1.387(7) . ?
C15B H15A 0.9599 . ?
C16B C17B 1.388(7) . ?
C16B H16A 0.9599 . ?
C18B H18A 0.9599 . ?
C18B H18B 0.9602 . ?
C18B H18C 0.9598 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659985
