
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_CIMTUO
_audit_creation_date 2008-01-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIMTUO
_database_code_depnum_ccdc_archive 'CCDC 645199'
_chemical_formula_sum 'C42 H35 N15 O7'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.7632(15)
_cell_length_b 15.5898(14)
_cell_length_c 15.9840(16)
_cell_angle_alpha 90
_cell_angle_beta 100.484(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.38573(11) 0.13781(11) 0.69254(12)
O2 O 0.66847(13) 0.33425(12) 0.45911(13)
O3 O 0.61911(11) 0.81474(10) 0.58553(11)
N1 N 0.24356(16) 0.51914(15) 0.74186(16)
H1 H 0.26950 0.54670 0.70550
H2 H 0.20770 0.54660 0.76860
N2 N 0.31475(14) 0.39714(14) 0.71301(14)
N3 N 0.38792(13) 0.28278(13) 0.67350(13)
H3 H 0.41240 0.32270 0.64700
N4 N 0.51520(12) 0.26625(11) 0.58216(12)
N5 N 0.59458(12) 0.41071(11) 0.54429(12)
H4 H 0.55310 0.40550 0.57410
N6 N 0.59197(11) 0.55092(11) 0.58455(11)
N7 N 0.58125(12) 0.68670(11) 0.63729(12)
H5 H 0.55180 0.66320 0.67310
N8 N 0.50000 0.77497(16) 0.75000
C1 C 0.25905(16) 0.43385(18) 0.75668(17)
C2 C 0.21877(16) 0.38677(19) 0.81262(16)
H6 H 0.18160 0.41420 0.84490
C3 C 0.23366(16) 0.30073(19) 0.82027(17)
H7 H 0.20590 0.26780 0.85750
C4 C 0.28900(16) 0.26075(17) 0.77420(16)
H8 H 0.29950 0.20080 0.77830
C5 C 0.32796(16) 0.31244(16) 0.72222(15)
C6 C 0.41285(15) 0.20172(15) 0.66189(15)
C7 C 0.48059(15) 0.19431(14) 0.60682(14)
C8 C 0.50616(16) 0.11287(15) 0.58590(15)
H9 H 0.47930 0.06320 0.60360
C9 C 0.57103(17) 0.10547(15) 0.53909(16)
H10 H 0.59040 0.05060 0.52500
C10 C 0.60739(16) 0.17894(15) 0.51303(16)
H11 H 0.65220 0.17580 0.48070
C11 C 0.57665(14) 0.25774(14) 0.53538(14)
C12 C 0.61768(16) 0.33789(15) 0.50815(16)
C13 C 0.62843(14) 0.49350(14) 0.54021(14)
C14 C 0.69487(16) 0.51297(15) 0.49697(16)
H12 H 0.71810 0.47090 0.46450
C15 C 0.72560(16) 0.59584(16) 0.50312(17)
H13 H 0.77180 0.61130 0.47540
C16 C 0.68998(16) 0.65656(15) 0.54916(16)
H14 H 0.71090 0.71380 0.55390
C17 C 0.62256(14) 0.63103(14) 0.58826(14)
C18 C 0.58306(14) 0.77358(14) 0.63395(15)
C19 C 0.53656(15) 0.81983(14) 0.69493(15)
C20 C 0.53743(16) 0.90905(14) 0.69199(16)
H15 H 0.56330 0.93820 0.65080
C21 C 0.50000 0.95458(16) 0.75000
H16 H 0.50000 1.01550 0.75000
O4 O 0.54040 0.57061(16) 0.77820
C22 C 0.50000 0.50701(16) 0.75000
O1B O 0.61427(11) 0.13781(11) 0.80746(12)
O2B O 0.33153(13) 0.33425(12) 1.04089(13)
O3B O 0.38089(11) 0.81474(10) 0.91447(11)
N1B N 0.75644(16) 0.51914(15) 0.75814(16)
H1B H 0.73050 0.54670 0.79450
H2B H 0.79230 0.54660 0.73140
N2B N 0.68525(14) 0.39714(14) 0.78699(14)
N3B N 0.61208(13) 0.28278(13) 0.82650(13)
H3B H 0.58760 0.32270 0.85300
N4B N 0.48480(12) 0.26625(11) 0.91784(12)
N5B N 0.40542(12) 0.41071(11) 0.95571(12)
H4B H 0.44690 0.40550 0.92590
N6B N 0.40803(11) 0.55092(11) 0.91545(11)
N7B N 0.41875(12) 0.68670(11) 0.86271(12)
H5B H 0.44820 0.66320 0.82690
C1B C 0.74095(16) 0.43385(18) 0.74332(17)
C2B C 0.78123(16) 0.38677(19) 0.68738(16)
H6B H 0.81840 0.41420 0.65510
C3B C 0.76634(16) 0.30073(19) 0.67973(17)
H7B H 0.79410 0.26780 0.64250
C4B C 0.71100(16) 0.26075(17) 0.72580(16)
H8B H 0.70050 0.20080 0.72170
C5B C 0.67204(16) 0.31244(16) 0.77778(15)
C6B C 0.58715(15) 0.20172(15) 0.83811(15)
C7B C 0.51941(15) 0.19431(14) 0.89318(14)
C8B C 0.49384(16) 0.11287(15) 0.91410(15)
H9B H 0.52070 0.06320 0.89640
C9B C 0.42897(17) 0.10547(15) 0.96091(16)
H10B H 0.40960 0.05060 0.97500
C10B C 0.39261(16) 0.17894(15) 0.98697(16)
H11B H 0.34780 0.17580 1.01930
C11B C 0.42335(14) 0.25774(14) 0.96462(14)
C12B C 0.38232(16) 0.33789(15) 0.99185(16)
C13B C 0.37157(14) 0.49350(14) 0.95979(14)
C14B C 0.30513(16) 0.51297(15) 1.00303(16)
H12B H 0.28190 0.47090 1.03550
C15B C 0.27440(16) 0.59584(16) 0.99688(17)
H13B H 0.22820 0.61130 1.02460
C16B C 0.31002(16) 0.65656(15) 0.95084(16)
H14B H 0.28910 0.71380 0.94610
C17B C 0.37744(14) 0.63103(14) 0.91174(14)
C18B C 0.41694(14) 0.77358(14) 0.86605(15)
C19B C 0.46344(15) 0.81983(14) 0.80507(15)
C20B C 0.46257(16) 0.90905(14) 0.80801(16)
H15B H 0.43670 0.93820 0.84920
O4B O 0.45960 0.57061(16) 0.72180
#END
