#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100224.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_4100224
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0522938
_journal_year                    2005
_chemical_formula_sum            'C51 H52 N10 O2'
_chemical_formula_weight         837.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5831(5)
_cell_length_b                   15.3110(5)
_cell_length_c                   18.6423(7)
_cell_measurement_temperature    153(2)
_cell_volume                     4559.5(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.219
_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/c'
_cod_database_code               4100224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.4487(2) 0.2321(2) 0.2117(2) 0.0525(11) Uani 1 1 d . . .
O2 O 0.0692(2) 0.3152(3) 0.2350(2) 0.0697(13) Uani 1 1 d . . .
N1 N 0.2744(3) 0.2797(3) 0.2517(2) 0.0420(12) Uani 1 1 d . . .
N2 N 0.4428(3) 0.2912(3) 0.3224(3) 0.0403(12) Uani 1 1 d . . .
N3 N 0.5227(2) 0.2581(3) 0.4801(2) 0.0435(12) Uani 1 1 d . . .
N4 N 0.4512(3) 0.1485(3) 0.5622(3) 0.0405(13) Uani 1 1 d . . .
N5 N 0.2928(3) 0.2030(3) 0.5263(2) 0.0429(12) Uani 1 1 d . . .
N6 N 0.1349(3) 0.3600(3) 0.4259(2) 0.0446(12) Uani 1 1 d . . .
N7 N 0.1915(3) 0.3912(3) 0.3011(3) 0.0448(12) Uani 1 1 d . . .
C1 C 0.1929(3) 0.2626(4) 0.2264(3) 0.0439(15) Uani 1 1 d . . .
C2 C 0.1509(3) 0.1968(4) 0.1725(3) 0.0528(16) Uani 1 1 d . . .
H2 H 0.0922 0.1875 0.1570 0.063 Uiso 1 1 d R . .
C3 C 0.1973(4) 0.1475(4) 0.1439(3) 0.0538(16) Uani 1 1 d . . .
H3 H 0.1713 0.1003 0.1082 0.065 Uiso 1 1 d R . .
C4 C 0.2808(4) 0.1642(3) 0.1673(3) 0.0513(16) Uani 1 1 d . . .
H4 H 0.3133 0.1316 0.1460 0.062 Uiso 1 1 d R . .
C5 C 0.3171(3) 0.2310(4) 0.2224(3) 0.0403(14) Uani 1 1 d . . .
C6 C 0.4094(3) 0.2506(3) 0.2512(4) 0.0442(15) Uani 1 1 d . . .
C7 C 0.5255(3) 0.3205(3) 0.3624(3) 0.0393(14) Uani 1 1 d . . .
C8 C 0.5659(3) 0.3642(3) 0.3232(3) 0.0474(15) Uani 1 1 d . . .
H8 H 0.5389 0.3707 0.2668 0.057 Uiso 1 1 d R . .
C9 C 0.6456(4) 0.3978(3) 0.3652(4) 0.0547(16) Uani 1 1 d . . .
H9 H 0.6739 0.4292 0.3390 0.066 Uiso 1 1 d R . .
C10 C 0.6860(3) 0.3884(3) 0.4481(4) 0.0528(16) Uani 1 1 d . . .
H10 H 0.7410 0.4120 0.4774 0.063 Uiso 1 1 d R . .
C11 C 0.6453(3) 0.3410(3) 0.4863(3) 0.0462(15) Uani 1 1 d . . .
H11 H 0.6717 0.3335 0.5425 0.055 Uiso 1 1 d R . .
C12 C 0.5657(3) 0.3071(3) 0.4433(3) 0.0375(14) Uani 1 1 d . . .
C13 C 0.5667(3) 0.1997(4) 0.5316(3) 0.0451(15) Uani 1 1 d . . .
H13 H 0.6252 0.1936 0.5437 0.054 Uiso 1 1 d R . .
C14 C 0.5312(3) 0.1433(3) 0.5709(3) 0.0391(14) Uani 1 1 d . . .
C15 C 0.5677(3) 0.0718(3) 0.6194(3) 0.0425(14) Uani 1 1 d . . .
C16 C 0.5073(3) 0.0326(3) 0.6388(3) 0.0450(15) Uani 1 1 d . . .
C17 C 0.4330(3) 0.0813(3) 0.6035(3) 0.0401(14) Uani 1 1 d . . .
C18 C 0.3527(3) 0.0717(3) 0.6042(3) 0.0366(14) Uani 1 1 d . . .
C19 C 0.2856(3) 0.1259(4) 0.5653(3) 0.0405(14) Uani 1 1 d . . .
C20 C 0.1993(3) 0.1182(4) 0.5567(3) 0.0429(14) Uani 1 1 d . . .
C21 C 0.1560(3) 0.1873(4) 0.5108(3) 0.0468(15) Uani 1 1 d . . .
C22 C 0.2157(3) 0.2369(3) 0.4950(3) 0.0433(15) Uani 1 1 d . . .
C23 C 0.2053(3) 0.3205(3) 0.4553(3) 0.0461(15) Uani 1 1 d . . .
H23 H 0.2522 0.3471 0.4502 0.055 Uiso 1 1 d R . .
C24 C 0.1300(3) 0.4439(4) 0.3897(3) 0.0415(14) Uani 1 1 d . . .
C25 C 0.0940(3) 0.5099(4) 0.4152(3) 0.0503(16) Uani 1 1 d . . .
H25 H 0.0743 0.4975 0.4550 0.060 Uiso 1 1 d R . .
C26 C 0.0877(3) 0.5934(4) 0.3838(4) 0.0624(18) Uani 1 1 d . . .
H26 H 0.0650 0.6406 0.4027 0.075 Uiso 1 1 d R . .
C27 C 0.1148(4) 0.6080(4) 0.3254(4) 0.072(2) Uani 1 1 d . . .
H27 H 0.1082 0.6650 0.3021 0.087 Uiso 1 1 d R . .
C28 C 0.1483(3) 0.5412(4) 0.2980(3) 0.0595(17) Uani 1 1 d . . .
H28 H 0.1669 0.5513 0.2571 0.071 Uiso 1 1 d R . .
C29 C 0.1559(3) 0.4589(4) 0.3299(3) 0.0469(15) Uani 1 1 d . . .
C30 C 0.1448(4) 0.3247(4) 0.2550(3) 0.0466(15) Uani 1 1 d . . .
C31 C 0.6598(3) 0.0448(3) 0.6505(3) 0.0575(16) Uani 1 1 d . . .
H31A H 0.6821 0.0319 0.7059 0.069 Uiso 1 1 d R . .
H31B H 0.6912 0.0922 0.6426 0.069 Uiso 1 1 d R . .
C32 C 0.6724(3) -0.0343(4) 0.6077(3) 0.0647(18) Uani 1 1 d . . .
H32A H 0.6523 -0.0212 0.5525 0.078 Uiso 1 1 d R . .
H32B H 0.6399 -0.0815 0.6143 0.078 Uiso 1 1 d R . .
C33 C 0.7652(3) -0.0611(4) 0.6414(3) 0.0706(19) Uani 1 1 d . . .
H33A H 0.7729 -0.1116 0.6146 0.106 Uiso 1 1 d R . .
H33B H 0.7967 -0.0132 0.6345 0.106 Uiso 1 1 d R . .
H33C H 0.7843 -0.0737 0.6966 0.106 Uiso 1 1 d R . .
C34 C 0.5250(3) -0.0464(3) 0.6914(3) 0.0541(16) Uani 1 1 d . . .
H34C H 0.4979 -0.0955 0.6585 0.081 Uiso 1 1 d R . .
H34A H 0.5036 -0.0401 0.7307 0.081 Uiso 1 1 d R . .
H34B H 0.5840 -0.0581 0.7170 0.081 Uiso 1 1 d R . .
C35 C 0.3416(3) -0.0067(3) 0.6458(3) 0.0409(14) Uani 1 1 d . . .
C36 C 0.3477(3) -0.0023(4) 0.7213(3) 0.0454(15) Uani 1 1 d . . .
H36 H 0.3611 0.0529 0.7481 0.054 Uiso 1 1 d R . .
C37 C 0.3333(3) -0.0762(4) 0.7574(3) 0.0473(15) Uani 1 1 d . . .
H37 H 0.3375 -0.0719 0.8103 0.057 Uiso 1 1 d R . .
C38 C 0.3157(3) -0.1564(4) 0.7190(3) 0.0449(15) Uani 1 1 d . . .
C39 C 0.3103(3) -0.1606(4) 0.6437(3) 0.0485(15) Uani 1 1 d . . .
H39 H 0.2968 -0.2153 0.6160 0.058 Uiso 1 1 d R . .
C40 C 0.3231(3) -0.0873(4) 0.6073(3) 0.0469(15) Uani 1 1 d . . .
H40 H 0.3217 -0.0912 0.5554 0.056 Uiso 1 1 d R . .
C41 C 0.3033(3) -0.2382(3) 0.7608(3) 0.0650(18) Uani 1 1 d . . .
H41A H 0.3086 -0.2232 0.8127 0.098 Uiso 1 1 d R . .
H41B H 0.2487 -0.2623 0.7307 0.098 Uiso 1 1 d R . .
H41C H 0.3452 -0.2805 0.7649 0.098 Uiso 1 1 d R . .
C42 C 0.1617(3) 0.0483(3) 0.5903(3) 0.0569(16) Uani 1 1 d . . .
H42A H 0.1031 0.0596 0.5738 0.085 Uiso 1 1 d R . .
H42B H 0.1690 -0.0084 0.5721 0.085 Uiso 1 1 d R . .
H42C H 0.1896 0.0501 0.6469 0.085 Uiso 1 1 d R . .
C43 C 0.0654(3) 0.2029(4) 0.4808(4) 0.0676(19) Uani 1 1 d D . .
H43A H 0.0565 0.2647 0.4816 0.081 Uiso 1 1 d R . .
H43B H 0.0434 0.1749 0.5142 0.081 Uiso 1 1 d R . .
C44 C 0.0132(4) 0.1713(4) 0.3949(4) 0.091(2) Uani 1 1 d D . .
H44C H 0.0208 0.1100 0.3893 0.109 Uiso 0.30 1 d PR . .
H44A H -0.0453 0.1823 0.3795 0.109 Uiso 0.70 1 d PR . .
H44B H 0.0306 0.2029 0.3599 0.109 Uiso 1 1 d R . .
C45 C 0.0264(5) 0.0651(6) 0.3878(5) 0.098(4) Uani 0.70 1 d PD . .
H45C H -0.0098 0.0337 0.4056 0.147 Uiso 0.70 1 d PR . .
H45A H 0.0832 0.0493 0.4208 0.147 Uiso 0.70 1 d PR . .
H45B H 0.0134 0.0479 0.3345 0.147 Uiso 0.70 1 d PR . .
C45A C -0.0873(6) 0.1913(11) 0.3816(10) 0.090(8) Uani 0.30 1 d PD . .
H45D H -0.1252 0.1745 0.3291 0.136 Uiso 0.30 1 d PR . .
H45E H -0.1004 0.1593 0.4193 0.136 Uiso 0.30 1 d PR . .
H45F H -0.0928 0.2527 0.3886 0.136 Uiso 0.30 1 d PR . .
N1A N 0.3735(3) 0.4285(3) 0.4186(3) 0.0612(15) Uani 1 1 d . . .
C2A C 0.4111(3) 0.4220(4) 0.4848(4) 0.0497(17) Uani 1 1 d . . .
C3A C 0.4571(3) 0.4138(3) 0.5700(3) 0.0676(18) Uani 1 1 d . . .
H3AC H 0.4501 0.4658 0.5954 0.101 Uiso 1 1 d R . .
H3AA H 0.5154 0.4048 0.5831 0.101 Uiso 1 1 d R . .
H3AB H 0.4368 0.3642 0.5883 0.101 Uiso 1 1 d R . .
H7N H 0.260(3) 0.394(3) 0.314(3) 0.082(18) Uiso 1 1 d . . .
H4N H 0.411(3) 0.184(3) 0.540(3) 0.050(19) Uiso 1 1 d . . .
H2N H 0.398(3) 0.311(3) 0.348(3) 0.09(2) Uiso 1 1 d . . .
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 C6 1.234(6) . ?
O2 C30 1.230(5) . ?
N1 C5 1.326(6) . ?
N1 C1 1.334(5) . ?
N2 C6 1.358(6) . ?
N2 C7 1.402(6) . ?
N2 H2N 1.12(5) . ?
N3 C13 1.304(6) . ?
N3 C12 1.429(6) . ?
N4 C14 1.350(6) . ?
N4 C17 1.400(6) . ?
N4 H4N 0.85(4) . ?
N5 C22 1.337(5) . ?
N5 C19 1.420(6) . ?
N6 C23 1.278(5) . ?
N6 C24 1.435(6) . ?
N7 C30 1.363(6) . ?
N7 C29 1.428(6) . ?
N7 H7N 1.12(5) . ?
C1 C2 1.396(7) . ?
C1 C30 1.510(7) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9601 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9601 . ?
C4 C5 1.400(6) . ?
C4 H4 0.9602 . ?
C5 C6 1.512(6) . ?
C7 C12 1.386(6) . ?
C7 C8 1.386(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9599 . ?
C9 C10 1.412(7) . ?
C9 H9 0.9600 . ?
C10 C11 1.405(6) . ?
C10 H10 0.9601 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9600 . ?
C13 C14 1.434(7) . ?
C13 H13 0.9601 . ?
C14 C15 1.393(6) . ?
C15 C16 1.394(6) . ?
C15 C31 1.530(6) . ?
C16 C17 1.406(6) . ?
C16 C34 1.506(6) . ?
C17 C18 1.425(6) . ?
C18 C19 1.375(6) . ?
C18 C35 1.487(6) . ?
C19 C20 1.462(6) . ?
C20 C21 1.374(6) . ?
C20 C42 1.524(6) . ?
C21 C22 1.422(6) . ?
C21 C43 1.471(6) . ?
C22 C23 1.451(6) . ?
C23 H23 0.9600 . ?
C24 C25 1.377(7) . ?
C24 C29 1.388(7) . ?
C25 C26 1.391(7) . ?
C25 H25 0.9603 . ?
C26 C27 1.377(7) . ?
C26 H26 0.9599 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9599 . ?
C28 C29 1.375(7) . ?
C28 H28 0.9599 . ?
C31 C32 1.516(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C32 C33 1.539(6) . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9599 . ?
C33 H33A 0.9601 . ?
C33 H33B 0.9598 . ?
C33 H33C 0.9600 . ?
C34 H34C 0.9601 . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9599 . ?
C35 C36 1.367(6) . ?
C35 C40 1.395(6) . ?
C36 C37 1.392(6) . ?
C36 H36 0.9601 . ?
C37 C38 1.390(7) . ?
C37 H37 0.9602 . ?
C38 C39 1.369(7) . ?
C38 C41 1.537(6) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9601 . ?
C40 H40 0.9602 . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9601 . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9599 . ?
C43 C44 1.553(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9599 . ?
C44 C45 1.655(9) . ?
C44 C45A 1.706(11) . ?
C44 H44C 0.9599 . ?
C44 H44A 0.9601 . ?
C44 H44B 0.9599 . ?
C45 H44C 0.6965 . ?
C45 H45C 0.9600 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9600 . ?
C45A H44A 0.7681 . ?
C45A H45D 0.9601 . ?
C45A H45E 0.9599 . ?
C45A H45F 0.9599 . ?
N1A C2A 1.134(6) . ?
C2A C3A 1.456(7) . ?
C3A H3AC 0.9600 . ?
C3A H3AA 0.9601 . ?
C3A H3AB 0.9600 . ?
