#\#CIF_1.1
# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-05-07 at 18:19:02
# Using CIFtbx version 2.6.2 16 Jun 1998
# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\cifdoc.dat
# CIF files read : msz11 absorb struct
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
data_global
# start Validation Reply Form
_vrf_PLAT029_msz11
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.93
RESPONSE: ...
;
_vrf_PLAT220_msz11
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.09 Ratio
RESPONSE: The U(eq) values for the methyl C atoms of one of the t-Bu
groups are high because of libration about the adjacent C---C bond. The
libration is cleanly visible in an appropriately oriented displacement
ellipsoid plot. Libration also affects the methyl groups of the second
t-Bu moiety, but to a lesser extent. There is no doubt about the element
type of any atom in this structure.
;
_vrf_PLAT222_msz11
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.06 Ratio
RESPONSE: This is due to the disorder of the t-butyl groups
;
_vrf_PLAT761_msz11
;
PROBLEM: CIF Contains no X-H Bonds ...................... ?
RESPONSE: ...
;
_vrf_PLAT762_msz11
;
PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles .......... ?
RESPONSE: ...
;
# end Validation Reply Form
#Added by publCIF (CCDC output) (vie may 15 10:53:57 2009)
#------------------ AUDIT DETAILS -------------------------------------------#
_audit_creation_date 2009-05-07
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.3
_audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record
;
?
2009-05-15 # Formatted by publCIF
;
#------------------ SUBMISSION DETAILS --------------------------------------#
# Name and address of author for correspondence
_publ_contact_author_name 'Javier Garin'
_publ_contact_author_address
;
Departamento de Quimica Organica-ICMA
Universidad de Zaragoza-CSIC
E-50009 Zaragoza
SPAIN
;
_publ_contact_author_email jgarin@unizar.es
_publ_contact_author_fax '34-976-761194'
_publ_contact_author_phone '34-976-761194'
_publ_requested_journal 'Journal'
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
Date of submission ?
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
_publ_requested_category ?
#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes ?
_journal_techeditor_code ?
_journal_techeditor_notes ?
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#------------------ TITLE AND AUTHOR LIST------------------------------------#
_publ_section_title
;
Title (type here to add)
;
_publ_section_title_footnote
.
loop_
_publ_author_name
_publ_author_address
'Javier Garin'
;
Departamento de Quimica Organica-ICMA
Universidad de Zaragoza-CSIC
E-50009 Zaragoza
SPAIN
;
#------------------ TEXT ----------------------------------------------------#
_publ_section_synopsis
;
# Insert blank lines between paragraphs ?
;
_publ_section_abstract
;
# Insert blank lines between paragraphs ?
;
_publ_section_comment
;
# Insert blank lines between paragraphs ?
;
_publ_section_exptl_prep
;
(type here to add preparation details)
;
_publ_section_exptl_refinement
;
(type here to add refinement details)
;
# Insert blank lines between references
_publ_section_references
;
Allen, F. H., Kennard, O. & Taylor, R. (1983). Acc. Chem. Res.
16, 146--153.
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J.
Appl. Cryst. 26, 343--350.
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J.
Appl. Cryst. 32, 115--119.
Blessing, R. H. (1995). Acta Cryst. A51, 33--38.
Blessing, R. H. (1987). Cryst. Rev. 1, 3--58.
Blessing, R. H. (1989). J. Appl. Cryst. 22, 396--397.
Beurskens, P. T., Beurskens, G., de Gelder, R., Garci\'ia-Granda, S., Gould, R.
O., Israel, R. & Smits, J. M. M. (1999). The DIRDIF99 program system,
Technical Report of the Crystallography Laboratory, University of Nijmegen,
The Netherlands.
Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97,
1354--1358.
Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft, The
Netherlands.
Farrugia, L. J. (1997). ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.
Farrugia, L. J. (1999). WinGX, J. Appl. Cryst. 32, 837-838.
Flack, H. D. (1983). Acta Cryst. A39, 876--881.
Harms, K. & Wocadlo, S. (1995). XCAD4. Program for Processing CAD-4
Diffractometer Data. University of Marburg, Germany.
Johnson, C. K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
Laboratory, Tennessee, USA.
Lehman, M. S. & Larsen, F. K. (1974). Acta Cryst. A30, 580--?.
LePage, Y. (1987). J. Appl. Cryst. 20, 264--269.
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst.
A24, 351--359.
Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G. & Taylor,
R. (1992). International Tables for Crystallography, Volume C.
Sheldrick, G. M. (1993). SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.
Sheldrick, G. M. (1997). SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.
Sheldrick, G. M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189. Oxford
University Press.
Sheldrick, G. M. (1997). SHELXS97. Program for Crystal Structure
solution. University of G\"ottingen, Germany.
Spek, A. L. (1990). Acta Cryst. A46, C34--?.
Streltsov, V. A. & Zavodnik, V. E. (1989). Sov. Phys. Crystallogr.
34, 824--828.
Streltsov, V. A. & Zavodnik, V. E. (1990). Sov. Phys. Crystallogr.
35, 281--?.
Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158--? - 166.
Wilson, A. J. C. (1992). International Tables for Crystallography, Volume C,
Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;
_publ_section_table_legends
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)
Table 2. Selected geometric parameters (\%A ,\% )
;
#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#
data_msz11
_audit_creation_date 2009-05-07T18:19:02-00:00
_audit_creation_method 'WinGX routine CIF_UPDATE'
#------------------ CHEMICAL INFORMATION ------------------------------------#
_chemical_formula_moiety 'C29 H29 N3 O1'
_chemical_formula_sum 'C29 H29 N3 O'
_chemical_formula_weight 435.55
#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 20.485(3)
_cell_length_b 9.563(1)
_cell_length_c 7.049(1)
_cell_angle_alpha 78.92(1)
_cell_angle_beta 81.79(1)
_cell_angle_gamma 76.67(2)
_cell_volume 1311.6(3)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 5400
_cell_measurement_theta_min 2.15
_cell_measurement_theta_max 25.85
#------------------ CRYSTAL INFORMATION -------------------------------------#
_exptl_crystal_description needle
_exptl_crystal_colour blue
_exptl_crystal_size_max 0.8
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.1
_exptl_crystal_density_diffrn 1.103
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 464
_exptl_absorpt_coefficient_mu 0.068
_exptl_absorpt_correction_type none
#------------------ DATA COLLECTION INFORMATION -----------------------------#
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_probe x-ray
_diffrn_measurement_device_type 'STOE IPDS'
_diffrn_measurement_method 'Oscillation Phi Incr 1.0 deg'
_diffrn_detector_area_resol_mean 6.66
_diffrn_reflns_number 13030
_diffrn_reflns_av_R_equivalents 0.0628
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_theta_min 2.05
_diffrn_reflns_theta_max 25.96
_diffrn_reflns_theta_full 25.96
_diffrn_measured_fraction_theta_max
0.928
_diffrn_measured_fraction_theta_full
0.928
_reflns_number_total 4772
_reflns_number_gt 2305
_reflns_threshold_expression >2sigma(I)
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
_computing_data_collection 'EXPOSE, STOE IPDS'
_computing_cell_refinement 'SELECT,CELL, STOE IPDS'
_computing_data_reduction 'INTEGRATE, STOE IPDS'
_computing_structure_solution
'Direct methods (Sir92,Altomare et al.,1993)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'DIAMOND 3.1 (Crystal Impact GbR 2004)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999)'
#------------------ REFINEMENT INFORMATION ----------------------------------#
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 4772
_refine_ls_number_parameters 298
_refine_ls_number_restraints 0
_refine_ls_R_factor_gt 0.0542
_refine_ls_wR_factor_ref 0.1521
_refine_ls_goodness_of_fit_ref 0.854
_refine_ls_restrained_S_all 0.854
_refine_ls_shift/su_max 0
_refine_diff_density_max 0.325
_refine_diff_density_min -0.158
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C01 C -0.16632(11) -0.0089(2) -0.0733(3) 0.0491(6) Uani 1 d . . .
H01 H -0.1627 0.0538 -0.191 0.059 Uiso 1 calc R . .
C02 C -0.10786(11) -0.1015(2) -0.0140(3) 0.0457(5) Uani 1 d . . .
H02 H -0.1119 -0.1676 0.1003 0.055 Uiso 1 calc R . .
C03 C -0.04390(11) -0.1048(2) -0.1094(3) 0.0452(5) Uani 1 d . . .
H03 H -0.0385 -0.0393 -0.2235 0.054 Uiso 1 calc R . .
C04 C 0.01249(11) -0.2018(2) -0.0416(3) 0.0436(5) Uani 1 d . . .
H04 H 0.0052 -0.2668 0.0717 0.052 Uiso 1 calc R . .
C05 C 0.07910(10) -0.2129(2) -0.1246(3) 0.0418(5) Uani 1 d . . .
C06 C 0.08998(11) -0.1065(2) -0.2931(3) 0.0486(5) Uani 1 d . . .
C07 C 0.13337(10) -0.3229(2) -0.0515(3) 0.0413(5) Uani 1 d . . .
C08 C 0.11897(10) -0.4155(2) 0.1402(3) 0.0413(5) Uani 1 d . . .
C09 C 0.10495(13) -0.3562(3) 0.3080(3) 0.0595(7) Uani 1 d . . .
H09 H 0.1052 -0.2584 0.3025 0.071 Uiso 1 calc R . .
C10 C 0.09057(15) -0.4402(3) 0.4841(4) 0.0695(7) Uani 1 d . . .
H10 H 0.0815 -0.3994 0.597 0.083 Uiso 1 calc R . .
C11 C 0.08963(13) -0.5840(3) 0.4927(4) 0.0637(7) Uani 1 d . . .
H11 H 0.0791 -0.6403 0.6114 0.076 Uiso 1 calc R . .
C12 C 0.10394(15) -0.6441(3) 0.3290(4) 0.0718(8) Uani 1 d . . .
H12 H 0.1036 -0.742 0.3356 0.086 Uiso 1 calc R . .
C13 C 0.11906(14) -0.5610(2) 0.1526(4) 0.0642(7) Uani 1 d . . .
H13 H 0.1294 -0.6035 0.0409 0.077 Uiso 1 calc R . .
C14 C 0.19798(12) -0.3528(2) -0.1430(3) 0.0521(6) Uani 1 d . . .
C15 C 0.22121(13) -0.2836(3) -0.3298(4) 0.0724(8) Uani 1 d . . .
C16 C 0.24996(14) -0.4644(3) -0.0596(4) 0.0665(7) Uani 1 d . . .
C17 C -0.23021(11) -0.0011(2) 0.0276(3) 0.0475(5) Uani 1 d . . .
C18 C -0.24651(12) -0.0985(3) 0.1977(3) 0.0586(6) Uani 1 d . . .
H18 H -0.2128 -0.1745 0.2468 0.07 Uiso 1 calc R . .
C19 C -0.30898(13) -0.0841(3) 0.2894(4) 0.0620(7) Uani 1 d . . .
C20 C -0.33423(16) -0.1817(4) 0.4671(5) 0.0883(10) Uani 1 d . . .
C21 C -0.3491(4) -0.0965(6) 0.6298(7) 0.210(3) Uani 1 d . . .
H21A H -0.3085 -0.0716 0.6532 0.315 Uiso 1 calc R . .
H21B H -0.3663 -0.1539 0.745 0.315 Uiso 1 calc R . .
H21C H -0.3821 -0.009 0.5962 0.315 Uiso 1 calc R . .
C22 C -0.3974(2) -0.2256(5) 0.4258(8) 0.167(2) Uani 1 d . . .
H22A H -0.3862 -0.2803 0.3205 0.25 Uiso 1 calc R . .
H22B H -0.4311 -0.1397 0.3911 0.25 Uiso 1 calc R . .
H22C H -0.4145 -0.2844 0.5398 0.25 Uiso 1 calc R . .
C23 C -0.28373(19) -0.3241(4) 0.5065(5) 0.1153(13) Uani 1 d . . .
H23A H -0.2765 -0.3729 0.3959 0.173 Uiso 1 calc R . .
H23B H -0.3008 -0.3849 0.6184 0.173 Uiso 1 calc R . .
H23C H -0.2419 -0.3051 0.5301 0.173 Uiso 1 calc R . .
C24 C -0.28548(11) 0.1102(2) -0.0371(3) 0.0548(6) Uani 1 d . . .
H24 H -0.2786 0.175 -0.1509 0.066 Uiso 1 calc R . .
C25 C -0.34697(12) 0.1244(3) 0.0607(4) 0.0604(6) Uani 1 d . . .
C26 C -0.40967(13) 0.2379(3) 0.0190(5) 0.0821(9) Uani 1 d . . .
C27 C -0.42756(19) 0.3271(4) 0.1863(6) 0.1212(14) Uani 1 d . . .
H27A H -0.4676 0.4006 0.1634 0.182 Uiso 1 calc R . .
H27B H -0.391 0.3725 0.1931 0.182 Uiso 1 calc R . .
H27C H -0.4353 0.2636 0.3067 0.182 Uiso 1 calc R . .
C28 C -0.46715(16) 0.1635(4) 0.0089(6) 0.1200(14) Uani 1 d . . .
H28A H -0.5073 0.236 -0.0166 0.18 Uiso 1 calc R . .
H28B H -0.4751 0.1015 0.1304 0.18 Uiso 1 calc R . .
H28C H -0.4552 0.1061 -0.0935 0.18 Uiso 1 calc R . .
C29 C -0.39690(17) 0.3379(4) -0.1737(6) 0.1176(14) Uani 1 d . . .
H29A H -0.437 0.4106 -0.1989 0.176 Uiso 1 calc R . .
H29B H -0.3849 0.2813 -0.277 0.176 Uiso 1 calc R . .
H29C H -0.3608 0.3845 -0.1663 0.176 Uiso 1 calc R . .
N01 N 0.09459(11) -0.0150(2) -0.4221(3) 0.0759(7) Uani 1 d . . .
N02 N 0.24352(14) -0.2345(4) -0.4777(4) 0.1225(12) Uani 1 d . . .
N03 N 0.29389(13) -0.5526(3) -0.0035(4) 0.1042(10) Uani 1 d . . .
O01 O -0.35894(8) 0.02794(19) 0.2249(3) 0.0684(5) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C01 0.0502(14) 0.0472(12) 0.0449(14) -0.0005(10) 0.0014(11) -0.0101(10)
C02 0.0500(13) 0.0438(12) 0.0406(13) -0.0021(9) -0.0007(10) -0.0109(10)
C03 0.0480(13) 0.0438(11) 0.0416(13) -0.0019(9) -0.0033(10) -0.0103(10)
C04 0.0506(13) 0.0410(11) 0.0385(13) -0.0020(9) -0.0041(10) -0.0124(10)
C05 0.0484(12) 0.0410(11) 0.0348(13) -0.0037(9) 0.0004(10) -0.0122(10)
C06 0.0475(13) 0.0514(13) 0.0418(14) -0.0025(11) -0.0001(11) -0.0073(10)
C07 0.0484(13) 0.0424(11) 0.0338(12) -0.0054(9) -0.0030(10) -0.0121(10)
C08 0.0446(12) 0.0403(11) 0.0370(13) -0.0015(9) -0.0031(10) -0.0094(9)
C09 0.0897(18) 0.0517(13) 0.0393(15) -0.0049(11) -0.0013(13) -0.0246(13)
C10 0.099(2) 0.0740(17) 0.0382(15) -0.0068(12) -0.0006(14) -0.0293(15)
C11 0.0719(16) 0.0677(16) 0.0455(16) 0.0133(13) -0.0041(13) -0.0227(13)
C12 0.104(2) 0.0492(14) 0.0619(19) 0.0024(13) -0.0004(16) -0.0292(14)
C13 0.096(2) 0.0472(14) 0.0506(16) -0.0087(11) 0.0007(14) -0.0225(13)
C14 0.0523(14) 0.0563(13) 0.0395(14) 0.0013(10) 0.0014(11) -0.0062(11)
C15 0.0531(15) 0.0859(19) 0.0573(19) 0.0093(14) 0.0085(13) 0.0012(13)
C16 0.0567(16) 0.0790(18) 0.0465(16) 0.0063(13) 0.0070(13) -0.0002(14)
C17 0.0479(13) 0.0478(12) 0.0427(14) -0.0036(10) 0.0002(11) -0.0083(10)
C18 0.0529(15) 0.0610(14) 0.0501(16) 0.0072(11) 0.0026(12) -0.0066(11)
C19 0.0536(15) 0.0677(16) 0.0531(17) 0.0035(12) 0.0036(12) -0.0063(13)
C20 0.076(2) 0.101(2) 0.063(2) 0.0179(17) 0.0157(16) -0.0089(17)
C21 0.381(10) 0.172(5) 0.065(3) -0.020(3) 0.081(4) -0.097(6)
C22 0.106(3) 0.179(4) 0.190(5) 0.076(4) -0.003(3) -0.072(3)
C23 0.116(3) 0.108(3) 0.087(3) 0.039(2) 0.015(2) -0.015(2)
C24 0.0508(14) 0.0549(13) 0.0499(15) 0.0045(10) 0.0016(12) -0.0081(11)
C25 0.0526(15) 0.0590(14) 0.0608(17) 0.0009(12) 0.0009(12) -0.0070(11)
C26 0.0496(16) 0.0800(19) 0.095(2) 0.0043(16) 0.0042(15) 0.0065(14)
C27 0.092(3) 0.097(3) 0.144(4) -0.020(2) 0.023(2) 0.0214(19)
C28 0.060(2) 0.137(3) 0.149(4) 0.007(3) -0.018(2) -0.013(2)
C29 0.075(2) 0.107(3) 0.124(3) 0.038(2) -0.004(2) 0.0224(18)
N01 0.0779(15) 0.0784(15) 0.0532(14) 0.0185(12) 0.0027(12) -0.0096(12)
N02 0.0895(19) 0.143(3) 0.083(2) 0.0400(19) 0.0326(16) 0.0064(17)
N03 0.0708(17) 0.124(2) 0.0762(19) 0.0224(16) 0.0053(14) 0.0231(16)
O01 0.0534(10) 0.0736(11) 0.0623(12) 0.0042(9) 0.0130(8) -0.0054(9)
#------------------ MOLECULAR GEOMETRY --------------------------------------#
_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
C01 C02 1.381(3) . ?
C01 C17 1.391(3) . ?
C02 C03 1.381(3) . ?
C03 C04 1.384(3) . ?
C04 C05 1.394(3) . ?
C05 C07 1.423(3) . ?
C05 C06 1.435(3) . ?
C06 N01 1.144(3) . ?
C07 C14 1.379(3) . ?
C07 C08 1.498(3) . ?
C08 C09 1.374(3) . ?
C08 C13 1.377(3) . ?
C09 C10 1.376(3) . ?
C10 C11 1.368(3) . ?
C11 C12 1.353(4) . ?
C12 C13 1.378(3) . ?
C14 C15 1.425(3) . ?
C14 C16 1.425(4) . ?
C15 N02 1.136(3) . ?
C16 N03 1.141(3) . ?
C17 C18 1.420(3) . ?
C17 C24 1.424(3) . ?
C18 C19 1.338(3) . ?
C19 O01 1.357(3) . ?
C19 C20 1.515(3) . ?
C20 C21 1.490(6) . ?
C20 C23 1.513(5) . ?
C20 C22 1.529(5) . ?
C24 C25 1.338(3) . ?
C25 O01 1.365(3) . ?
C25 C26 1.502(4) . ?
C26 C28 1.526(4) . ?
C26 C29 1.531(4) . ?
C26 C27 1.540(5) . ?
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
C02 C01 C17 125.7(2) . . ?
C01 C02 C03 125.78(19) . . ?
C02 C03 C04 122.56(19) . . ?
C03 C04 C05 127.17(19) . . ?
C04 C05 C07 123.12(18) . . ?
C04 C05 C06 115.64(19) . . ?
C07 C05 C06 121.24(19) . . ?
N01 C06 C05 175.0(3) . . ?
C14 C07 C05 125.63(18) . . ?
C14 C07 C08 117.10(19) . . ?
C05 C07 C08 117.26(18) . . ?
C09 C08 C13 118.55(19) . . ?
C09 C08 C07 120.41(18) . . ?
C13 C08 C07 121.0(2) . . ?
C08 C09 C10 120.6(2) . . ?
C11 C10 C09 119.9(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 C13 120.3(2) . . ?
C08 C13 C12 120.5(2) . . ?
C07 C14 C15 126.1(2) . . ?
C07 C14 C16 122.4(2) . . ?
C15 C14 C16 111.5(2) . . ?
N02 C15 C14 175.7(3) . . ?
N03 C16 C14 175.8(3) . . ?
C01 C17 C18 124.8(2) . . ?
C01 C17 C24 120.51(19) . . ?
C18 C17 C24 114.7(2) . . ?
C19 C18 C17 121.9(2) . . ?
C18 C19 O01 120.6(2) . . ?
C18 C19 C20 127.8(2) . . ?
O01 C19 C20 111.6(2) . . ?
C21 C20 C23 114.0(4) . . ?
C21 C20 C19 106.8(3) . . ?
C23 C20 C19 110.7(3) . . ?
C21 C20 C22 111.4(4) . . ?
C23 C20 C22 104.6(3) . . ?
C19 C20 C22 109.3(3) . . ?
C25 C24 C17 122.1(2) . . ?
C24 C25 O01 120.1(2) . . ?
C24 C25 C26 129.2(2) . . ?
O01 C25 C26 110.7(2) . . ?
C25 C26 C28 109.5(2) . . ?
C25 C26 C29 110.0(2) . . ?
C28 C26 C29 109.9(3) . . ?
C25 C26 C27 107.7(3) . . ?
C28 C26 C27 109.9(3) . . ?
C29 C26 C27 109.9(3) . . ?
C19 O01 C25 120.51(18) . . ?