##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
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##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 961387'
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_journal_date_recd_electronic 2013-09-12
_journal_date_accepted 2013-09-17
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2013
_journal_volume 69
_journal_issue 10
_journal_page_first o1572
_journal_page_last o1573
_journal_paper_category QO
_journal_paper_doi 10.1107/S1600536813025646
_journal_coeditor_code SJ5352
_publ_contact_author_name 'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435, USA
;
_publ_contact_author_email jjasinski@keene.edu
_publ_contact_author_fax ?
_publ_contact_author_phone '603 358-2563'
_publ_section_title
;
3-(1H-Imidazol-1-yl)propanaminium picrate
;
loop_
_publ_author_name
_publ_author_address
'Yamuna, T. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
'Duff, Courtney E.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
'Kaur, Manpreet'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
_chemical_name_systematic
;
3-(1H-Imidazol-1-yl)propanaminium 2,4,6-trinitrophenolate
;
_chemical_name_common
;
3-(1H-Imidazol-1-yl)propanaminium picrate
;
_chemical_formula_moiety 'C6 H2 N3 O7, C6 H12 N3'
_chemical_formula_sum 'C12 H14 N6 O7'
_chemical_formula_iupac 'C6 H12 N3 + , C6 H2 N3 O7 -'
_chemical_formula_weight 354.29
_chemical_melting_point ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_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'
_cell_length_a 11.98275(18)
_cell_length_b 38.5234(6)
_cell_length_c 16.4239(2)
_cell_angle_alpha 90
_cell_angle_beta 94.1970(14)
_cell_angle_gamma 90
_cell_volume 7561.2(2)
_cell_formula_units_Z 20
_cell_measurement_reflns_used 17325
_cell_measurement_theta_min 3.4390
_cell_measurement_theta_max 72.3360
_cell_measurement_temperature 173(2)
_exptl_crystal_description irregular
_exptl_crystal_colour 'clear yellow'
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.08
_exptl_crystal_density_diffrn 1.556
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 3680
_exptl_absorpt_coefficient_mu 1.125
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_T_min 0.87005
_exptl_absorpt_correction_T_max 1.00000
_exptl_special_details ?
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_measurement_device_type 'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_reflns_number 52087
_diffrn_reflns_av_R_equivalents 0.0315
_diffrn_reflns_theta_min 3.542
_diffrn_reflns_theta_max 72.486
_diffrn_reflns_theta_full 67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -47
_diffrn_reflns_limit_k_max 46
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_refine_special_details ?
_reflns_number_total 14795
_reflns_number_gt 12167
_reflns_threshold_expression 'I > 2\s(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0530
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.1082
_refine_ls_wR_factor_ref 0.1163
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_restrained_S_all 1.020
_refine_ls_number_reflns 14795
_refine_ls_number_parameters 1197
_refine_ls_number_restraints 12
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+2.3598P]
where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.506
_refine_diff_density_min -0.292
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_coef 0.000142(14)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
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'
'N' 'N' 0.0311 0.0180
'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'
_computing_data_collection 'CrysAlisPro (Agilent, 2012)'
_computing_cell_refinement 'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction 'CrysAlisRed (Agilent, 2012)'
_computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2008)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.06660(12) 0.70857(4) 0.28122(10) 0.0543(4) Uani d 1 . .
O O2A 0.03780(11) 0.68796(4) 0.40019(10) 0.0477(4) Uani d 1 . .
O O3A 0.11234(9) 0.62090(3) 0.40908(7) 0.0296(3) Uani d 1 . .
O O4A 0.21360(12) 0.56043(3) 0.37863(10) 0.0491(4) Uani d 1 . .
O O5A 0.39119(12) 0.56511(4) 0.39119(12) 0.0636(5) Uani d 1 . .
O O6A 0.55513(10) 0.65993(4) 0.25325(8) 0.0417(3) Uani d 1 . .
O O7A 0.46158(11) 0.70758(4) 0.23205(9) 0.0446(3) Uani d 1 . .
N N1A 0.09133(12) 0.68950(4) 0.33963(10) 0.0329(3) Uani d 1 . .
N N2A 0.29916(12) 0.57781(4) 0.37670(9) 0.0321(3) Uani d 1 . .
N N3A 0.47021(12) 0.67773(4) 0.25701(9) 0.0318(3) Uani d 1 . .
C C1A 0.27832(13) 0.68191(4) 0.29857(10) 0.0259(3) Uani d 1 . .
H H1A 0.2729 0.7046 0.2761 0.031 Uiso calc 1 . .
C C2A 0.19050(12) 0.66773(4) 0.33624(10) 0.0245(3) Uani d 1 . .
C C3A 0.18956(12) 0.63312(4) 0.37119(9) 0.0224(3) Uani d 1 . .
C C4A 0.29093(13) 0.61429(4) 0.35572(9) 0.0246(3) Uani d 1 . .
C C5A 0.38185(13) 0.62869(4) 0.32185(9) 0.0260(3) Uani d 1 . .
H H5A 0.4482 0.6155 0.3178 0.031 Uiso calc 1 . .
C C6A 0.37572(13) 0.66236(4) 0.29393(9) 0.0260(3) Uani d 1 . .
O O1B 0.41038(10) 0.62930(3) 0.10159(8) 0.0377(3) Uani d 1 . .
O O2B 0.50153(9) 0.58259(3) 0.13563(9) 0.0385(3) Uani d 1 . .
O O3B 0.37850(9) 0.52841(3) 0.06265(7) 0.0261(2) Uani d 1 . .
O O4B 0.25989(12) 0.47144(3) 0.10774(9) 0.0432(3) Uani d 1 . .
O O5B 0.08374(12) 0.48134(4) 0.08146(10) 0.0571(4) Uani d 1 . .
O O6B -0.05515(10) 0.58211(4) 0.20725(8) 0.0392(3) Uani d 1 . .
O O7B 0.04050(10) 0.62992(3) 0.20991(8) 0.0386(3) Uani d 1 . .
N N1B 0.02960(11) 0.59876(4) 0.19519(8) 0.0299(3) Uani d 1 . .
N N2B 0.17976(12) 0.49122(4) 0.10008(9) 0.0331(3) Uani d 1 . .
N N3B 0.41401(11) 0.59841(3) 0.11880(8) 0.0243(3) Uani d 1 . .
C C1B 0.22192(12) 0.59790(4) 0.15207(9) 0.0232(3) Uani d 1 . .
H H1B 0.2297 0.6219 0.1648 0.028 Uiso calc 1 . .
C C2B 0.12167(13) 0.58070(4) 0.16165(9) 0.0255(3) Uani d 1 . .
C C3B 0.10926(13) 0.54597(4) 0.14262(9) 0.0253(3) Uani d 1 . .
H H3B 0.0402 0.5345 0.1490 0.030 Uiso calc 1 . .
C C4B 0.19756(13) 0.52809(4) 0.11443(9) 0.0249(3) Uani d 1 . .
C C5B 0.30432(12) 0.54352(4) 0.09843(9) 0.0209(3) Uani d 1 . .
C C6B 0.30933(12) 0.57958(4) 0.12386(9) 0.0214(3) Uani d 1 . .
O O1C 0.93330(11) 0.49777(4) 0.71717(9) 0.0459(3) Uani d 1 . .
O O2C 0.95844(11) 0.51289(4) 0.59358(10) 0.0504(4) Uani d 1 . .
O O3C 0.85836(9) 0.57635(3) 0.56438(7) 0.0274(2) Uani d 1 . .
O O4C 0.70931(11) 0.63065(3) 0.55889(8) 0.0392(3) Uani d 1 . .
O O5C 0.54488(11) 0.60950(4) 0.52653(10) 0.0488(4) Uani d 1 . .
O O6C 0.42608(9) 0.52706(3) 0.72080(8) 0.0357(3) Uani d 1 . .
O O7C 0.53457(10) 0.48321(3) 0.75141(8) 0.0400(3) Uani d 1 . .
N N1C 0.90358(11) 0.51276(4) 0.65333(9) 0.0307(3) Uani d 1 . .
N N2C 0.64000(12) 0.60737(4) 0.56060(9) 0.0306(3) Uani d 1 . .
N N3C 0.51685(11) 0.51198(4) 0.72106(8) 0.0287(3) Uani d 1 . .
C C1C 0.71259(13) 0.51435(4) 0.68752(9) 0.0237(3) Uani d 1 . .
H H1C 0.7274 0.4937 0.7180 0.028 Uiso calc 1 . .
C C2C 0.79609(12) 0.53034(4) 0.64799(9) 0.0230(3) Uani d 1 . .
C C3C 0.78325(12) 0.56224(4) 0.60164(9) 0.0217(3) Uani d 1 . .
C C4C 0.67031(13) 0.57559(4) 0.60354(9) 0.0243(3) Uani d 1 . .
C C5C 0.58477(13) 0.55929(4) 0.63995(9) 0.0255(3) Uani d 1 . .
H H5C 0.5116 0.5689 0.6361 0.031 Uiso calc 1 . .
C C6C 0.60648(12) 0.52896(4) 0.68195(9) 0.0241(3) Uani d 1 . .
O O1D 0.43842(13) 0.41609(4) 0.17945(13) 0.0753(6) Uani d 1 . .
O O2D 0.45803(12) 0.38759(4) 0.06991(9) 0.0483(4) Uani d 1 . .
O O3D 0.39104(9) 0.32112(3) 0.09394(8) 0.0321(3) Uani d 1 . .
O O4D 0.27366(16) 0.26401(4) 0.11869(13) 0.0756(6) Uani d 1 . .
O O5D 0.1088(5) 0.2689(2) 0.132(2) 0.074(6) Uani d 0.53(5) A 1
O O5DA 0.1161(9) 0.2685(2) 0.1739(14) 0.051(3) Uani d 0.47(5) A 2
O O6D -0.04727(10) 0.37181(4) 0.23998(8) 0.0417(3) Uani d 1 . .
O O7D 0.04676(10) 0.41989(3) 0.24429(8) 0.0392(3) Uani d 1 . .
N N1D 0.41073(12) 0.39325(4) 0.13245(10) 0.0335(3) Uani d 1 . .
N N2D 0.19780(13) 0.28171(4) 0.13810(9) 0.0346(3) Uani d 1 . .
N N3D 0.03733(11) 0.38876(4) 0.22938(8) 0.0310(3) Uani d 1 . .
C C1D 0.22787(13) 0.38939(4) 0.18260(10) 0.0259(3) Uani d 1 . .
H H1D 0.2349 0.4132 0.1972 0.031 Uiso calc 1 . .
C C2D 0.31297(13) 0.37241(4) 0.14767(10) 0.0246(3) Uani d 1 . .
C C3D 0.31268(12) 0.33593(4) 0.12588(9) 0.0237(3) Uani d 1 . .
C C4D 0.21039(13) 0.31897(4) 0.14756(9) 0.0258(3) Uani d 1 . .
C C5D 0.12236(13) 0.33613(4) 0.17907(10) 0.0271(3) Uani d 1 . .
H H5D 0.0559 0.3239 0.1889 0.033 Uiso calc 1 . .
C C6D 0.13078(13) 0.37097(4) 0.19620(10) 0.0266(3) Uani d 1 . .
O O1E 0.08024(11) 0.32801(3) 0.38651(11) 0.0522(4) Uani d 1 . .
O O2E 0.00509(10) 0.27786(3) 0.36309(9) 0.0387(3) Uani d 1 . .
O O3E 0.14077(9) 0.23016(3) 0.45016(7) 0.0273(2) Uani d 1 . .
O O4E 0.28681(12) 0.17609(3) 0.42987(9) 0.0453(3) Uani d 1 . .
O O5E 0.45292(11) 0.19515(4) 0.46414(11) 0.0559(4) Uani d 1 . .
O O6E 0.56176(10) 0.29016(4) 0.29897(8) 0.0429(3) Uani d 1 . .
O O7E 0.45539(11) 0.33582(4) 0.29169(8) 0.0457(3) Uani d 1 . .
N N1E 0.08694(11) 0.29654(3) 0.37717(8) 0.0274(3) Uani d 1 . .
N N2E 0.35637(12) 0.19938(4) 0.43450(10) 0.0344(3) Uani d 1 . .
N N3E 0.47330(12) 0.30510(4) 0.30897(8) 0.0337(3) Uani d 1 . .
C C1E 0.28020(13) 0.30019(4) 0.34811(9) 0.0261(3) Uani d 1 . .
H H1E 0.2658 0.3233 0.3298 0.031 Uiso calc 1 . .
C C2E 0.19720(12) 0.28065(4) 0.37890(9) 0.0236(3) Uani d 1 . .
C C3E 0.21231(12) 0.24610(4) 0.41326(9) 0.0221(3) Uani d 1 . .
C C4E 0.32526(13) 0.23366(4) 0.40462(10) 0.0249(3) Uani d 1 . .
C C5E 0.40861(13) 0.25255(4) 0.37280(9) 0.0265(3) Uani d 1 . .
H H5E 0.4814 0.2430 0.3705 0.032 Uiso calc 1 . .
C C6E 0.38536(13) 0.28565(4) 0.34421(9) 0.0270(3) Uani d 1 . .
N N4A 0.75790(11) 0.09105(3) 0.43652(9) 0.0303(3) Uani d 1 . .
N N5A 0.69358(11) 0.14260(3) 0.39781(8) 0.0244(3) Uani d 1 . .
N N6A 0.90342(12) 0.23186(3) 0.47233(9) 0.0253(3) Uani d 1 . .
H H6AA 0.9724(18) 0.2348(5) 0.4655(12) 0.032(5) Uiso d 1 . .
H H6AB 0.8939(15) 0.2239(5) 0.5237(13) 0.030(5) Uiso d 1 . .
H H6AC 0.8659(16) 0.2535(5) 0.4655(12) 0.034(5) Uiso d 1 . .
C C7A 0.66412(14) 0.09844(4) 0.47645(10) 0.0295(3) Uani d 1 . .
H H7A 0.6323 0.0835 0.5146 0.035 Uiso calc 1 . .
C C8A 0.77269(13) 0.11818(4) 0.38983(11) 0.0276(3) Uani d 1 . .
H H8A 0.8319 0.1203 0.3547 0.033 Uiso calc 1 . .
C C9A 0.62334(13) 0.13017(4) 0.45358(10) 0.0279(3) Uani d 1 . .
H H9A 0.5595 0.1414 0.4723 0.033 Uiso calc 1 . .
C C10A 0.68255(14) 0.17569(4) 0.35409(10) 0.0284(3) Uani d 1 . .
H H10A 0.6025 0.1801 0.3383 0.034 Uiso calc 1 . .
H H10B 0.7224 0.1742 0.3035 0.034 Uiso calc 1 . .
C C11A 0.72981(13) 0.20599(4) 0.40554(11) 0.0271(3) Uani d 1 . .
H H11A 0.7011 0.2281 0.3812 0.033 Uiso calc 1 . .
H H11B 0.7038 0.2042 0.4612 0.033 Uiso calc 1 . .
C C12A 0.85708(13) 0.20646(4) 0.41082(11) 0.0277(3) Uani d 1 . .
H H12A 0.8856 0.1830 0.4255 0.033 Uiso calc 1 . .
H H12B 0.8830 0.2125 0.3567 0.033 Uiso calc 1 . .
N N4B 0.73741(12) 0.39002(3) 0.09045(10) 0.0337(3) Uani d 1 . .
N N5B 0.80676(11) 0.44049(3) 0.13254(8) 0.0250(3) Uani d 1 . .
N N6B 0.61280(11) 0.53074(3) 0.04321(9) 0.0245(3) Uani d 1 . .
H H6BA 0.6219(15) 0.5212(5) -0.0074(12) 0.029(5) Uiso d 1 . .
H H6BB 0.5412(18) 0.5353(5) 0.0484(12) 0.040(6) Uiso d 1 . .
H H6BC 0.6517(15) 0.5514(5) 0.0468(11) 0.029(5) Uiso d 1 . .
C C7B 0.83655(14) 0.39557(4) 0.05633(11) 0.0305(4) Uani d 1 . .
H H7B 0.8699 0.3800 0.0204 0.037 Uiso calc 1 . .
C C8B 0.72217(14) 0.41758(4) 0.13569(11) 0.0309(4) Uani d 1 . .
H H8B 0.6592 0.4209 0.1668 0.037 Uiso calc 1 . .
C C9B 0.88023(13) 0.42658(4) 0.08124(10) 0.0280(3) Uani d 1 . .
H H9B 0.9481 0.4367 0.0662 0.034 Uiso calc 1 . .
C C10B 0.81931(14) 0.47403(4) 0.17389(10) 0.0288(3) Uani d 1 . .
H H10C 0.8990 0.4776 0.1924 0.035 Uiso calc 1 . .
H H10D 0.7757 0.4739 0.2228 0.035 Uiso calc 1 . .
C C11B 0.77981(13) 0.50414(4) 0.11863(10) 0.0265(3) Uani d 1 . .
H H11C 0.8114 0.5261 0.1416 0.032 Uiso calc 1 . .
H H11D 0.8080 0.5008 0.0640 0.032 Uiso calc 1 . .
C C12B 0.65295(13) 0.50676(4) 0.11003(10) 0.0269(3) Uani d 1 . .
H H12C 0.6209 0.4834 0.0989 0.032 Uiso calc 1 . .
H H12D 0.6260 0.5151 0.1621 0.032 Uiso calc 1 . .
N N4C 0.77635(12) 0.29279(3) 0.44507(10) 0.0333(3) Uani d 1 . .
N N5C 0.71008(11) 0.34335(3) 0.40054(9) 0.0267(3) Uani d 1 . .
N N6C 0.91077(12) 0.43386(3) 0.47087(9) 0.0238(3) Uani d 1 . .
H H6CA 0.9797(17) 0.4372(5) 0.4660(11) 0.027(5) Uiso d 1 . .
H H6CB 0.9011(15) 0.4268(5) 0.5215(12) 0.026(5) Uiso d 1 . .
H H6CC 0.8729(16) 0.4547(5) 0.4643(12) 0.034(5) Uiso d 1 . .
C C7C 0.68308(15) 0.30101(4) 0.48517(11) 0.0326(4) Uani d 1 . .
H H7C 0.6523 0.2870 0.5255 0.039 Uiso calc 1 . .
C C8C 0.64165(14) 0.33207(4) 0.45851(11) 0.0310(4) Uani d 1 . .
H H8C 0.5779 0.3437 0.4764 0.037 Uiso calc 1 . .
C C9C 0.78943(14) 0.31884(4) 0.39487(11) 0.0302(4) Uani d 1 . .
H H9C 0.8478 0.3202 0.3589 0.036 Uiso calc 1 . .
C C10C 0.69767(14) 0.37533(4) 0.35294(11) 0.0300(4) Uani d 1 . .
H H10E 0.6176 0.3788 0.3355 0.036 Uiso calc 1 . .
H H10F 0.7390 0.3730 0.3032 0.036 Uiso calc 1 . .
C C11C 0.74117(13) 0.40700(4) 0.40111(11) 0.0278(3) Uani d 1 . .
H H11E 0.7123 0.4283 0.3733 0.033 Uiso calc 1 . .
H H11F 0.7129 0.4064 0.4562 0.033 Uiso calc 1 . .
C C12C 0.86828(13) 0.40808(4) 0.40902(10) 0.0273(3) Uani d 1 . .
H H12E 0.8975 0.3848 0.4247 0.033 Uiso calc 1 . .
H H12F 0.8961 0.4141 0.3555 0.033 Uiso calc 1 . .
N N4D 0.22010(12) 0.50702(3) 0.56986(9) 0.0317(3) Uani d 1 . .
N N5D 0.28930(11) 0.46050(3) 0.63391(8) 0.0258(3) Uani d 1 . .
N N6D 0.11287(12) 0.36876(3) 0.55463(9) 0.0233(3) Uani d 1 . .
H H6DA 0.0399(17) 0.3640(5) 0.5526(11) 0.029(5) Uiso d 1 . .
H H6DB 0.1314(16) 0.3766(5) 0.5062(13) 0.035(5) Uiso d 1 . .
H H6DC 0.1483(15) 0.3488(5) 0.5657(11) 0.028(5) Uiso d 1 . .
C C7D 0.36432(14) 0.47005(4) 0.57872(10) 0.0298(3) Uani d 1 . .
H H7D 0.4329 0.4589 0.5693 0.036 Uiso calc 1 . .
C C8D 0.20416(13) 0.48345(4) 0.62573(10) 0.0277(3) Uani d 1 . .
H H8D 0.1403 0.4827 0.6567 0.033 Uiso calc 1 . .
C C9D 0.32091(14) 0.49861(4) 0.54037(11) 0.0318(4) Uani d 1 . .
H H9D 0.3553 0.5111 0.4990 0.038 Uiso calc 1 . .
C C10D 0.29807(14) 0.43027(4) 0.68810(10) 0.0289(3) Uani d 1 . .
H H10G 0.2483 0.4336 0.7330 0.035 Uiso calc 1 . .
H H10H 0.3758 0.4284 0.7126 0.035 Uiso calc 1 . .
C C11D 0.26634(13) 0.39670(4) 0.64306(10) 0.0271(3) Uani d 1 . .
H H11G 0.3086 0.3950 0.5937 0.033 Uiso calc 1 . .
H H11H 0.2875 0.3767 0.6787 0.033 Uiso calc 1 . .
C C12D 0.14198(13) 0.39512(4) 0.61840(10) 0.0282(3) Uani d 1 . .
H H12G 0.1013 0.3898 0.6672 0.034 Uiso calc 1 . .
H H12H 0.1167 0.4182 0.5979 0.034 Uiso calc 1 . .
N N4E 0.23642(12) 0.30890(4) 0.59484(10) 0.0341(3) Uani d 1 . .
N N5E 0.30112(11) 0.26041(3) 0.65175(8) 0.0264(3) Uani d 1 . .
N N6E 0.11830(12) 0.17068(3) 0.55652(9) 0.0244(3) Uani d 1 . .
H H6EA 0.0441(19) 0.1656(5) 0.5537(13) 0.040(6) Uiso d 1 . .
H H6EB 0.1349(16) 0.1796(5) 0.5102(13) 0.031(5) Uiso d 1 . .
H H6EC 0.1545(17) 0.1495(5) 0.5656(12) 0.038(5) Uiso d 1 . .
C C7E 0.34032(15) 0.30216(4) 0.56911(11) 0.0334(4) Uani d 1 . .
H H7E 0.3782 0.3163 0.5326 0.040 Uiso calc 1 . .
C C8E 0.21567(14) 0.28319(4) 0.64442(11) 0.0308(4) Uani d 1 . .
H H8E 0.1488 0.2810 0.6716 0.037 Uiso calc 1 . .
C C9E 0.38128(14) 0.27238(4) 0.60320(11) 0.0314(4) Uani d 1 . .
H H9E 0.4514 0.2619 0.5952 0.038 Uiso calc 1 . .
C C10E 0.30688(15) 0.22809(4) 0.69875(10) 0.0309(4) Uani d 1 . .
H H10I 0.2562 0.2298 0.7436 0.037 Uiso calc 1 . .
H H10J 0.3840 0.2249 0.7235 0.037 Uiso calc 1 . .
C C11E 0.27412(14) 0.19658(4) 0.64595(11) 0.0289(3) Uani d 1 . .
H H11I 0.3144 0.1974 0.5955 0.035 Uiso calc 1 . .
H H11J 0.2970 0.1751 0.6759 0.035 Uiso calc 1 . .
C C12E 0.14910(13) 0.19551(4) 0.62346(10) 0.0285(3) Uani d 1 . .
H H12I 0.1101 0.1889 0.6722 0.034 Uiso calc 1 . .
H H12J 0.1233 0.2190 0.6066 0.034 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1A 0.0449(8) 0.0491(9) 0.0694(10) 0.0187(7) 0.0076(7) 0.0317(8)
O2A 0.0382(7) 0.0381(7) 0.0701(10) 0.0121(6) 0.0267(7) 0.0157(7)
O3A 0.0234(6) 0.0277(6) 0.0385(7) 0.0032(4) 0.0086(5) 0.0102(5)
O4A 0.0497(8) 0.0259(7) 0.0754(10) -0.0009(6) 0.0289(7) 0.0023(6)
O5A 0.0416(8) 0.0411(8) 0.1072(14) 0.0184(7) -0.0008(8) 0.0171(9)
O6A 0.0233(6) 0.0594(9) 0.0435(7) 0.0038(6) 0.0105(5) 0.0068(6)
O7A 0.0383(7) 0.0441(8) 0.0531(8) -0.0064(6) 0.0156(6) 0.0134(6)
N1A 0.0243(7) 0.0262(7) 0.0490(9) 0.0023(6) 0.0077(6) 0.0102(6)
N2A 0.0376(8) 0.0271(7) 0.0323(8) 0.0070(6) 0.0076(6) 0.0011(6)
N3A 0.0255(7) 0.0429(9) 0.0275(7) -0.0041(6) 0.0058(6) 0.0023(6)
C1A 0.0260(8) 0.0261(8) 0.0257(8) -0.0018(6) 0.0018(6) 0.0033(6)
C2A 0.0202(7) 0.0255(8) 0.0278(8) 0.0017(6) 0.0018(6) 0.0035(6)
C3A 0.0203(7) 0.0244(8) 0.0221(7) -0.0002(6) -0.0003(6) 0.0012(6)
C4A 0.0261(8) 0.0250(8) 0.0226(7) 0.0023(6) 0.0011(6) 0.0014(6)
C5A 0.0216(8) 0.0341(9) 0.0227(8) 0.0043(6) 0.0026(6) -0.0016(6)
C6A 0.0219(8) 0.0336(9) 0.0229(8) -0.0027(6) 0.0045(6) -0.0003(6)
O1B 0.0373(7) 0.0221(6) 0.0538(8) -0.0069(5) 0.0042(6) 0.0045(5)
O2B 0.0200(6) 0.0304(6) 0.0647(9) -0.0008(5) 0.0011(5) -0.0070(6)
O3B 0.0235(5) 0.0231(5) 0.0322(6) -0.0030(4) 0.0061(4) -0.0062(4)
O4B 0.0530(8) 0.0236(6) 0.0551(8) -0.0036(6) 0.0182(7) -0.0002(6)
O5B 0.0431(8) 0.0511(9) 0.0791(11) -0.0284(7) 0.0180(8) -0.0235(8)
O6B 0.0230(6) 0.0589(8) 0.0369(7) 0.0004(6) 0.0098(5) -0.0014(6)
O7B 0.0309(6) 0.0438(8) 0.0407(7) 0.0103(5) -0.0015(5) -0.0134(6)
N1B 0.0236(7) 0.0428(8) 0.0231(7) 0.0060(6) 0.0000(5) -0.0044(6)
N2B 0.0387(8) 0.0298(8) 0.0325(8) -0.0143(6) 0.0147(6) -0.0058(6)
N3B 0.0232(7) 0.0208(6) 0.0295(7) -0.0022(5) 0.0050(5) -0.0039(5)
C1B 0.0250(8) 0.0230(7) 0.0212(7) 0.0012(6) -0.0017(6) -0.0012(6)
C2B 0.0207(7) 0.0349(9) 0.0208(7) 0.0031(6) 0.0014(6) -0.0009(6)
C3B 0.0214(7) 0.0341(9) 0.0206(7) -0.0067(6) 0.0031(6) 0.0010(6)
C4B 0.0278(8) 0.0252(8) 0.0220(7) -0.0067(6) 0.0037(6) -0.0015(6)
C5B 0.0199(7) 0.0226(7) 0.0201(7) -0.0010(6) 0.0011(5) 0.0007(6)
C6B 0.0195(7) 0.0222(7) 0.0224(7) -0.0029(6) 0.0013(6) 0.0006(6)
O1C 0.0330(7) 0.0508(8) 0.0523(8) 0.0039(6) -0.0072(6) 0.0256(7)
O2C 0.0337(7) 0.0504(8) 0.0702(10) 0.0179(6) 0.0259(7) 0.0294(7)
O3C 0.0223(5) 0.0256(6) 0.0351(6) 0.0003(4) 0.0075(5) 0.0091(5)
O4C 0.0440(7) 0.0218(6) 0.0542(8) 0.0026(5) 0.0191(6) 0.0055(5)
O5C 0.0311(7) 0.0484(8) 0.0668(10) 0.0159(6) 0.0038(6) 0.0232(7)
O6C 0.0219(6) 0.0472(7) 0.0388(7) -0.0020(5) 0.0091(5) 0.0035(6)
O7C 0.0344(7) 0.0417(7) 0.0449(7) -0.0061(5) 0.0092(6) 0.0163(6)
N1C 0.0206(7) 0.0277(7) 0.0439(8) -0.0014(5) 0.0019(6) 0.0150(6)
N2C 0.0305(8) 0.0259(7) 0.0371(8) 0.0084(6) 0.0140(6) 0.0057(6)
N3C 0.0249(7) 0.0363(8) 0.0253(7) -0.0066(6) 0.0051(5) 0.0024(6)
C1C 0.0250(8) 0.0239(7) 0.0219(7) -0.0031(6) 0.0010(6) 0.0031(6)
C2C 0.0202(7) 0.0249(8) 0.0236(7) -0.0009(6) 0.0004(6) 0.0019(6)
C3C 0.0213(7) 0.0227(7) 0.0213(7) -0.0017(6) 0.0022(6) 0.0017(6)
C4C 0.0267(8) 0.0215(7) 0.0249(8) 0.0021(6) 0.0038(6) 0.0015(6)
C5C 0.0215(7) 0.0290(8) 0.0267(8) 0.0024(6) 0.0057(6) -0.0011(6)
C6C 0.0222(8) 0.0288(8) 0.0218(7) -0.0051(6) 0.0054(6) 0.0000(6)
O1D 0.0514(9) 0.0660(11) 0.1123(15) -0.0325(8) 0.0321(10) -0.0561(11)
O2D 0.0426(8) 0.0415(8) 0.0634(10) -0.0059(6) 0.0214(7) -0.0024(7)
O3D 0.0250(6) 0.0276(6) 0.0445(7) -0.0016(5) 0.0075(5) -0.0118(5)
O4D 0.0878(13) 0.0257(7) 0.1225(16) -0.0057(8) 0.0709(12) -0.0080(8)
O5D 0.038(2) 0.045(2) 0.141(16) -0.0225(16) 0.015(4) -0.031(5)
O5DA 0.045(2) 0.035(2) 0.075(7) -0.0157(16) 0.025(3) -0.008(3)
O6D 0.0262(6) 0.0556(8) 0.0445(8) -0.0018(6) 0.0111(5) -0.0065(6)
O7D 0.0333(7) 0.0399(7) 0.0446(7) 0.0085(5) 0.0031(5) -0.0130(6)
N1D 0.0243(7) 0.0248(7) 0.0523(9) -0.0015(5) 0.0087(6) -0.0080(6)
N2D 0.0384(9) 0.0290(8) 0.0369(8) -0.0069(6) 0.0062(7) -0.0043(6)
N3D 0.0245(7) 0.0423(9) 0.0260(7) 0.0038(6) 0.0007(5) -0.0049(6)
C1D 0.0253(8) 0.0242(8) 0.0280(8) 0.0015(6) -0.0001(6) -0.0052(6)
C2D 0.0211(7) 0.0244(8) 0.0283(8) -0.0016(6) 0.0015(6) -0.0022(6)
C3D 0.0211(7) 0.0251(8) 0.0246(8) 0.0003(6) -0.0004(6) -0.0040(6)
C4D 0.0271(8) 0.0264(8) 0.0238(8) -0.0030(6) 0.0000(6) -0.0025(6)
C5D 0.0220(8) 0.0343(9) 0.0252(8) -0.0041(6) 0.0025(6) -0.0005(6)
C6D 0.0227(8) 0.0334(9) 0.0237(8) 0.0028(6) 0.0020(6) -0.0027(6)
O1E 0.0381(8) 0.0269(7) 0.0914(12) 0.0065(5) 0.0036(7) 0.0034(7)
O2E 0.0224(6) 0.0378(7) 0.0552(8) -0.0012(5) -0.0018(5) 0.0052(6)
O3E 0.0225(6) 0.0262(6) 0.0341(6) -0.0002(4) 0.0068(5) 0.0058(5)
O4E 0.0464(8) 0.0228(6) 0.0692(10) -0.0008(6) 0.0221(7) -0.0001(6)
O5E 0.0317(7) 0.0446(8) 0.0922(12) 0.0163(6) 0.0089(7) 0.0199(8)
O6E 0.0254(7) 0.0687(9) 0.0358(7) -0.0100(6) 0.0100(5) 0.0017(6)
O7E 0.0402(7) 0.0501(8) 0.0457(8) -0.0185(6) -0.0040(6) 0.0210(7)
N1E 0.0236(7) 0.0273(7) 0.0315(7) -0.0001(5) 0.0020(5) 0.0073(6)
N2E 0.0322(8) 0.0280(7) 0.0449(9) 0.0089(6) 0.0164(7) 0.0009(6)
N3E 0.0282(8) 0.0489(9) 0.0234(7) -0.0141(6) -0.0014(6) 0.0073(6)
C1E 0.0277(8) 0.0277(8) 0.0222(8) -0.0055(6) -0.0019(6) 0.0045(6)
C2E 0.0203(7) 0.0263(8) 0.0240(7) -0.0010(6) 0.0003(6) 0.0008(6)
C3E 0.0219(7) 0.0227(7) 0.0219(7) -0.0018(6) 0.0022(6) -0.0019(6)
C4E 0.0247(8) 0.0240(8) 0.0266(8) 0.0001(6) 0.0060(6) -0.0009(6)
C5E 0.0208(7) 0.0341(9) 0.0251(8) -0.0004(6) 0.0051(6) -0.0037(6)
C6E 0.0239(8) 0.0365(9) 0.0206(7) -0.0096(6) 0.0017(6) 0.0015(6)
N4A 0.0278(7) 0.0204(7) 0.0421(8) 0.0044(5) -0.0006(6) 0.0008(6)
N5A 0.0233(6) 0.0186(6) 0.0311(7) 0.0019(5) 0.0003(5) 0.0001(5)
N6A 0.0192(7) 0.0209(7) 0.0364(8) 0.0005(5) 0.0060(6) 0.0041(6)
C7A 0.0299(9) 0.0250(8) 0.0333(9) 0.0003(6) 0.0009(7) 0.0036(7)
C8A 0.0236(8) 0.0211(8) 0.0384(9) 0.0033(6) 0.0039(7) -0.0018(6)
C9A 0.0251(8) 0.0263(8) 0.0325(9) 0.0042(6) 0.0041(6) -0.0012(7)
C10A 0.0293(8) 0.0214(8) 0.0337(9) 0.0026(6) -0.0021(7) 0.0042(6)
C11A 0.0240(8) 0.0193(7) 0.0382(9) 0.0031(6) 0.0035(7) 0.0011(6)
C12A 0.0243(8) 0.0225(8) 0.0372(9) 0.0026(6) 0.0080(7) -0.0010(7)
N4B 0.0290(7) 0.0199(7) 0.0516(9) -0.0043(5) -0.0009(6) 0.0004(6)
N5B 0.0234(7) 0.0219(6) 0.0294(7) -0.0031(5) -0.0003(5) 0.0008(5)
N6B 0.0204(7) 0.0190(6) 0.0347(8) -0.0027(5) 0.0064(6) -0.0037(5)
C7B 0.0298(9) 0.0260(8) 0.0352(9) 0.0004(6) -0.0003(7) -0.0016(7)
C8B 0.0253(8) 0.0244(8) 0.0435(10) -0.0037(6) 0.0058(7) 0.0037(7)
C9B 0.0238(8) 0.0267(8) 0.0338(9) -0.0033(6) 0.0027(6) -0.0003(7)
C10B 0.0299(8) 0.0268(8) 0.0294(8) -0.0037(6) -0.0009(6) -0.0042(7)
C11B 0.0252(8) 0.0204(7) 0.0343(9) -0.0044(6) 0.0048(6) -0.0029(6)
C12B 0.0248(8) 0.0238(8) 0.0329(8) -0.0039(6) 0.0078(6) 0.0002(6)
N4C 0.0319(8) 0.0211(7) 0.0462(9) 0.0051(6) -0.0016(6) -0.0013(6)
N5C 0.0248(7) 0.0193(6) 0.0353(7) 0.0032(5) -0.0013(5) -0.0022(5)
N6C 0.0186(7) 0.0226(7) 0.0304(7) 0.0003(5) 0.0034(5) 0.0042(5)
C7C 0.0349(9) 0.0269(8) 0.0358(9) 0.0014(7) 0.0013(7) 0.0009(7)
C8C 0.0284(8) 0.0283(8) 0.0363(9) 0.0061(7) 0.0026(7) -0.0032(7)
C9C 0.0264(8) 0.0210(8) 0.0433(10) 0.0021(6) 0.0020(7) -0.0036(7)
C10C 0.0299(8) 0.0232(8) 0.0358(9) 0.0019(6) -0.0047(7) 0.0017(7)
C11C 0.0226(8) 0.0206(8) 0.0399(9) 0.0035(6) 0.0002(7) -0.0001(7)
C12C 0.0248(8) 0.0250(8) 0.0325(8) 0.0034(6) 0.0047(6) -0.0012(6)
N4D 0.0304(7) 0.0217(7) 0.0421(8) 0.0027(5) -0.0029(6) -0.0012(6)
N5D 0.0236(7) 0.0222(7) 0.0309(7) 0.0034(5) -0.0024(5) -0.0023(5)
N6D 0.0218(7) 0.0198(7) 0.0290(7) 0.0016(5) 0.0049(5) 0.0026(5)
C7D 0.0245(8) 0.0292(8) 0.0355(9) 0.0028(6) 0.0018(7) -0.0033(7)
C8D 0.0231(8) 0.0232(8) 0.0369(9) 0.0029(6) 0.0020(6) -0.0048(7)
C9D 0.0315(9) 0.0294(9) 0.0342(9) -0.0021(7) 0.0017(7) -0.0004(7)
C10D 0.0286(8) 0.0279(8) 0.0294(8) 0.0044(6) -0.0036(6) 0.0012(7)
C11D 0.0258(8) 0.0236(8) 0.0316(8) 0.0056(6) -0.0009(6) 0.0014(6)
C12D 0.0258(8) 0.0275(8) 0.0317(8) 0.0036(6) 0.0051(6) -0.0048(7)
N4E 0.0329(8) 0.0224(7) 0.0462(9) 0.0037(6) -0.0022(6) 0.0007(6)
N5E 0.0263(7) 0.0217(6) 0.0307(7) 0.0037(5) -0.0018(5) -0.0007(5)
N6E 0.0218(7) 0.0200(7) 0.0319(8) 0.0015(5) 0.0056(6) 0.0022(5)
C7E 0.0328(9) 0.0277(8) 0.0395(10) 0.0000(7) 0.0014(7) 0.0027(7)
C8E 0.0286(9) 0.0238(8) 0.0400(10) 0.0042(6) 0.0027(7) -0.0040(7)
C9E 0.0251(8) 0.0305(9) 0.0386(9) 0.0033(7) 0.0025(7) -0.0006(7)
C10E 0.0345(9) 0.0277(8) 0.0295(9) 0.0030(7) -0.0049(7) 0.0038(7)
C11E 0.0286(9) 0.0232(8) 0.0346(9) 0.0043(6) -0.0008(7) 0.0027(7)
C12E 0.0280(8) 0.0273(8) 0.0307(9) 0.0032(6) 0.0056(7) -0.0030(7)
_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A N1A . 1.227(2) ?
O2A N1A . 1.224(2) ?
O3A C3A . 1.2448(18) ?
O4A N2A . 1.2268(19) ?
O5A N2A . 1.2139(19) ?
O6A N3A . 1.2322(19) ?
O7A N3A . 1.223(2) ?
N1A C2A . 1.459(2) ?
N2A C4A . 1.449(2) ?
N3A C6A . 1.449(2) ?
C1A H1A . 0.9500 ?
C1A C2A . 1.373(2) ?
C1A C6A . 1.396(2) ?
C2A C3A . 1.452(2) ?
C3A C4A . 1.453(2) ?
C4A C5A . 1.376(2) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.376(2) ?
O1B N3B . 1.2231(17) ?
O2B N3B . 1.2270(17) ?
O3B C5B . 1.2451(18) ?
O4B N2B . 1.225(2) ?
O5B N2B . 1.2291(19) ?
O6B N1B . 1.2295(19) ?
O7B N1B . 1.2298(19) ?
N1B C2B . 1.447(2) ?
N2B C4B . 1.453(2) ?
N3B C6B . 1.4567(18) ?
C1B H1B . 0.9500 ?
C1B C2B . 1.391(2) ?
C1B C6B . 1.371(2) ?
C2B C3B . 1.380(2) ?
C3B H3B . 0.9500 ?
C3B C4B . 1.371(2) ?
C4B C5B . 1.452(2) ?
C5B C6B . 1.451(2) ?
O1C N1C . 1.2267(18) ?
O2C N1C . 1.2206(19) ?
O3C C3C . 1.2492(18) ?
O4C N2C . 1.2238(18) ?
O5C N2C . 1.235(2) ?
O6C N3C . 1.2329(18) ?
O7C N3C . 1.2273(19) ?
N1C C2C . 1.4523(19) ?
N2C C4C . 1.446(2) ?
N3C C6C . 1.4474(19) ?
C1C H1C . 0.9500 ?
C1C C2C . 1.377(2) ?
C1C C6C . 1.387(2) ?
C2C C3C . 1.448(2) ?
C3C C4C . 1.450(2) ?
C4C C5C . 1.375(2) ?
C5C H5C . 0.9500 ?
C5C C6C . 1.372(2) ?
O1D N1D . 1.201(2) ?
O2D N1D . 1.229(2) ?
O3D C3D . 1.2469(18) ?
O4D N2D . 1.198(2) ?
O5D N2D . 1.172(6) ?
O5DA N2D . 1.284(6) ?
O6D N3D . 1.2288(19) ?
O7D N3D . 1.2276(19) ?
N1D C2D . 1.457(2) ?
N2D C4D . 1.451(2) ?
N3D C6D . 1.452(2) ?
C1D H1D . 0.9500 ?
C1D C2D . 1.372(2) ?
C1D C6D . 1.395(2) ?
C2D C3D . 1.450(2) ?
C3D C4D . 1.456(2) ?
C4D C5D . 1.378(2) ?
C5D H5D . 0.9500 ?
C5D C6D . 1.374(2) ?
O1E N1E . 1.2253(18) ?
O2E N1E . 1.2249(18) ?
O3E C3E . 1.2472(18) ?
O4E N2E . 1.2234(19) ?
O5E N2E . 1.233(2) ?
O6E N3E . 1.228(2) ?
O7E N3E . 1.232(2) ?
N1E C2E . 1.4546(19) ?
N2E C4E . 1.448(2) ?
N3E C6E . 1.448(2) ?
C1E H1E . 0.9500 ?
C1E C2E . 1.373(2) ?
C1E C6E . 1.385(2) ?
C2E C3E . 1.452(2) ?
C3E C4E . 1.453(2) ?
C4E C5E . 1.370(2) ?
C5E H5E . 0.9500 ?
C5E C6E . 1.380(2) ?
N4A C7A . 1.372(2) ?
N4A C8A . 1.316(2) ?
N5A C8A . 1.3485(19) ?
N5A C9A . 1.374(2) ?
N5A C10A . 1.4645(19) ?
N6A H6AA . 0.85(2) ?
N6A H6AB . 0.91(2) ?
N6A H6AC . 0.95(2) ?
N6A C12A . 1.485(2) ?
C7A H7A . 0.9500 ?
C7A C9A . 1.359(2) ?
C8A H8A . 0.9500 ?
C9A H9A . 0.9500 ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
C10A C11A . 1.525(2) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11A C12A . 1.521(2) ?
C12A H12A . 0.9900 ?
C12A H12B . 0.9900 ?
N4B C7B . 1.367(2) ?
N4B C8B . 1.316(2) ?
N5B C8B . 1.348(2) ?
N5B C9B . 1.371(2) ?
N5B C10B . 1.462(2) ?
N6B H6BA . 0.92(2) ?
N6B H6BB . 0.89(2) ?
N6B H6BC . 0.92(2) ?
N6B C12B . 1.487(2) ?
C7B H7B . 0.9500 ?
C7B C9B . 1.355(2) ?
C8B H8B . 0.9500 ?
C9B H9B . 0.9500 ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
C10B C11B . 1.526(2) ?
C11B H11C . 0.9900 ?
C11B H11D . 0.9900 ?
C11B C12B . 1.520(2) ?
C12B H12C . 0.9900 ?
C12B H12D . 0.9900 ?
N4C C7C . 1.375(2) ?
N4C C9C . 1.315(2) ?
N5C C8C . 1.372(2) ?
N5C C9C . 1.348(2) ?
N5C C10C . 1.461(2) ?
N6C H6CA . 0.85(2) ?
N6C H6CB . 0.89(2) ?
N6C H6CC . 0.92(2) ?
N6C C12C . 1.484(2) ?
C7C H7C . 0.9500 ?
C7C C8C . 1.356(2) ?
C8C H8C . 0.9500 ?
C9C H9C . 0.9500 ?
C10C H10E . 0.9900 ?
C10C H10F . 0.9900 ?
C10C C11C . 1.525(2) ?
C11C H11E . 0.9900 ?
C11C H11F . 0.9900 ?
C11C C12C . 1.520(2) ?
C12C H12E . 0.9900 ?
C12C H12F . 0.9900 ?
N4D C8D . 1.315(2) ?
N4D C9D . 1.373(2) ?
N5D C7D . 1.373(2) ?
N5D C8D . 1.3493(19) ?
N5D C10D . 1.465(2) ?
N6D H6DA . 0.89(2) ?
N6D H6DB . 0.89(2) ?
N6D H6DC . 0.89(2) ?
N6D C12D . 1.482(2) ?
C7D H7D . 0.9500 ?
C7D C9D . 1.353(2) ?
C8D H8D . 0.9500 ?
C9D H9D . 0.9500 ?
C10D H10G . 0.9900 ?
C10D H10H . 0.9900 ?
C10D C11D . 1.524(2) ?
C11D H11G . 0.9900 ?
C11D H11H . 0.9900 ?
C11D C12D . 1.517(2) ?
C12D H12G . 0.9900 ?
C12D H12H . 0.9900 ?
N4E C7E . 1.369(2) ?
N4E C8E . 1.317(2) ?
N5E C8E . 1.347(2) ?
N5E C9E . 1.372(2) ?
N5E C10E . 1.464(2) ?
N6E H6EA . 0.91(2) ?
N6E H6EB . 0.87(2) ?
N6E H6EC . 0.93(2) ?
N6E C12E . 1.483(2) ?
C7E H7E . 0.9500 ?
C7E C9E . 1.353(2) ?
C8E H8E . 0.9500 ?
C9E H9E . 0.9500 ?
C10E H10I . 0.9900 ?
C10E H10J . 0.9900 ?
C10E C11E . 1.526(2) ?
C11E H11I . 0.9900 ?
C11E H11J . 0.9900 ?
C11E C12E . 1.517(2) ?
C12E H12I . 0.9900 ?
C12E H12J . 0.9900 ?
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_3
_geom_angle
_geom_angle_publ_flag
O1A N1A C2A . . 117.71(14) ?
O2A N1A O1A . . 123.60(15) ?
O2A N1A C2A . . 118.68(14) ?
O4A N2A C4A . . 119.55(14) ?
O5A N2A O4A . . 121.60(15) ?
O5A N2A C4A . . 118.85(15) ?
O6A N3A C6A . . 117.84(15) ?
O7A N3A O6A . . 123.80(14) ?
O7A N3A C6A . . 118.35(14) ?
C2A C1A H1A . . 120.6 ?
C2A C1A C6A . . 118.77(15) ?
C6A C1A H1A . . 120.6 ?
C1A C2A N1A . . 116.22(14) ?
C1A C2A C3A . . 124.90(14) ?
C3A C2A N1A . . 118.87(13) ?
O3A C3A C2A . . 124.92(14) ?
O3A C3A C4A . . 124.07(14) ?
C2A C3A C4A . . 111.01(13) ?
N2A C4A C3A . . 119.08(14) ?
C5A C4A N2A . . 116.44(14) ?
C5A C4A C3A . . 124.48(14) ?
C4A C5A H5A . . 120.3 ?
C6A C5A C4A . . 119.37(14) ?
C6A C5A H5A . . 120.3 ?
C1A C6A N3A . . 118.97(15) ?
C5A C6A N3A . . 120.01(14) ?
C5A C6A C1A . . 121.00(14) ?
O6B N1B O7B . . 123.70(14) ?
O6B N1B C2B . . 118.19(14) ?
O7B N1B C2B . . 118.11(14) ?
O4B N2B O5B . . 123.03(15) ?
O4B N2B C4B . . 119.13(14) ?
O5B N2B C4B . . 117.83(15) ?
O1B N3B O2B . . 123.41(13) ?
O1B N3B C6B . . 118.79(13) ?
O2B N3B C6B . . 117.72(13) ?
C2B C1B H1B . . 120.6 ?
C6B C1B H1B . . 120.6 ?
C6B C1B C2B . . 118.72(14) ?
C1B C2B N1B . . 120.21(15) ?
C3B C2B N1B . . 118.68(14) ?
C3B C2B C1B . . 121.07(14) ?
C2B C3B H3B . . 120.3 ?
C4B C3B C2B . . 119.38(14) ?
C4B C3B H3B . . 120.3 ?
C3B C4B N2B . . 115.98(14) ?
C3B C4B C5B . . 124.57(14) ?
C5B C4B N2B . . 119.45(14) ?
O3B C5B C4B . . 124.26(14) ?
O3B C5B C6B . . 124.58(13) ?
C6B C5B C4B . . 110.99(13) ?
C1B C6B N3B . . 116.43(13) ?
C1B C6B C5B . . 125.00(14) ?
C5B C6B N3B . . 118.57(13) ?
O1C N1C C2C . . 118.16(14) ?
O2C N1C O1C . . 123.32(14) ?
O2C N1C C2C . . 118.50(14) ?
O4C N2C O5C . . 123.11(14) ?
O4C N2C C4C . . 119.00(14) ?
O5C N2C C4C . . 117.88(14) ?
O6C N3C C6C . . 117.94(14) ?
O7C N3C O6C . . 123.59(13) ?
O7C N3C C6C . . 118.46(14) ?
C2C C1C H1C . . 120.6 ?
C2C C1C C6C . . 118.77(14) ?
C6C C1C H1C . . 120.6 ?
C1C C2C N1C . . 115.76(13) ?
C1C C2C C3C . . 125.07(14) ?
C3C C2C N1C . . 119.16(13) ?
O3C C3C C2C . . 125.04(14) ?
O3C C3C C4C . . 124.28(14) ?
C2C C3C C4C . . 110.67(13) ?
N2C C4C C3C . . 119.42(13) ?
C5C C4C N2C . . 115.46(14) ?
C5C C4C C3C . . 125.02(14) ?
C4C C5C H5C . . 120.4 ?
C6C C5C C4C . . 119.16(14) ?
C6C C5C H5C . . 120.4 ?
C1C C6C N3C . . 119.58(14) ?
C5C C6C N3C . . 119.24(14) ?
C5C C6C C1C . . 121.18(14) ?
O1D N1D O2D . . 123.01(16) ?
O1D N1D C2D . . 118.78(15) ?
O2D N1D C2D . . 118.13(14) ?
O4D N2D O5DA . . 121.1(4) ?
O4D N2D C4D . . 121.11(15) ?
O5D N2D O4D . . 116.2(6) ?
O5D N2D C4D . . 120.7(4) ?
O5DA N2D C4D . . 114.8(6) ?
O6D N3D C6D . . 117.99(15) ?
O7D N3D O6D . . 123.75(14) ?
O7D N3D C6D . . 118.26(14) ?
C2D C1D H1D . . 120.7 ?
C2D C1D C6D . . 118.59(15) ?
C6D C1D H1D . . 120.7 ?
C1D C2D N1D . . 116.12(14) ?
C1D C2D C3D . . 125.24(14) ?
C3D C2D N1D . . 118.64(13) ?
O3D C3D C2D . . 123.99(14) ?
O3D C3D C4D . . 124.81(14) ?
C2D C3D C4D . . 111.19(13) ?
N2D C4D C3D . . 120.05(14) ?
C5D C4D N2D . . 116.02(14) ?
C5D C4D C3D . . 123.92(15) ?
C4D C5D H5D . . 120.0 ?
C6D C5D C4D . . 119.94(15) ?
C6D C5D H5D . . 120.0 ?
C1D C6D N3D . . 119.68(15) ?
C5D C6D N3D . . 119.38(14) ?
C5D C6D C1D . . 120.93(15) ?
O1E N1E C2E . . 118.81(13) ?
O2E N1E O1E . . 123.10(14) ?
O2E N1E C2E . . 118.02(13) ?
O4E N2E O5E . . 122.89(15) ?
O4E N2E C4E . . 119.37(15) ?
O5E N2E C4E . . 117.74(15) ?
O6E N3E O7E . . 123.84(15) ?
O6E N3E C6E . . 118.14(15) ?
O7E N3E C6E . . 118.01(15) ?
C2E C1E H1E . . 120.6 ?
C2E C1E C6E . . 118.78(15) ?
C6E C1E H1E . . 120.6 ?
C1E C2E N1E . . 116.32(14) ?
C1E C2E C3E . . 124.94(14) ?
C3E C2E N1E . . 118.74(13) ?
O3E C3E C2E . . 124.73(14) ?
O3E C3E C4E . . 124.29(14) ?
C2E C3E C4E . . 110.81(13) ?
N2E C4E C3E . . 119.12(13) ?
C5E C4E N2E . . 115.91(14) ?
C5E C4E C3E . . 124.92(15) ?
C4E C5E H5E . . 120.5 ?
C4E C5E C6E . . 119.08(15) ?
C6E C5E H5E . . 120.5 ?
C1E C6E N3E . . 120.04(15) ?
C5E C6E N3E . . 118.65(15) ?
C5E C6E C1E . . 121.31(14) ?
C8A N4A C7A . . 105.28(13) ?
C8A N5A C9A . . 106.91(13) ?
C8A N5A C10A . . 126.75(14) ?
C9A N5A C10A . . 126.32(13) ?
H6AA N6A H6AB . . 110.8(17) ?
H6AA N6A H6AC . . 109.0(17) ?
H6AB N6A H6AC . . 108.3(16) ?
C12A N6A H6AA . . 108.4(13) ?
C12A N6A H6AB . . 110.0(12) ?
C12A N6A H6AC . . 110.3(12) ?
N4A C7A H7A . . 124.9 ?
C9A C7A N4A . . 110.19(15) ?
C9A C7A H7A . . 124.9 ?
N4A C8A N5A . . 111.82(14) ?
N4A C8A H8A . . 124.1 ?
N5A C8A H8A . . 124.1 ?
N5A C9A H9A . . 127.1 ?
C7A C9A N5A . . 105.80(14) ?
C7A C9A H9A . . 127.1 ?
N5A C10A H10A . . 109.2 ?
N5A C10A H10B . . 109.2 ?
N5A C10A C11A . . 112.22(13) ?
H10A C10A H10B . . 107.9 ?
C11A C10A H10A . . 109.2 ?
C11A C10A H10B . . 109.2 ?
C10A C11A H11A . . 109.3 ?
C10A C11A H11B . . 109.3 ?
H11A C11A H11B . . 107.9 ?
C12A C11A C10A . . 111.75(13) ?
C12A C11A H11A . . 109.3 ?
C12A C11A H11B . . 109.3 ?
N6A C12A C11A . . 111.71(13) ?
N6A C12A H12A . . 109.3 ?
N6A C12A H12B . . 109.3 ?
C11A C12A H12A . . 109.3 ?
C11A C12A H12B . . 109.3 ?
H12A C12A H12B . . 107.9 ?
C8B N4B C7B . . 105.42(14) ?
C8B N5B C9B . . 106.63(13) ?
C8B N5B C10B . . 127.79(14) ?
C9B N5B C10B . . 125.57(13) ?
H6BA N6B H6BB . . 110.2(17) ?
H6BA N6B H6BC . . 108.0(16) ?
H6BB N6B H6BC . . 108.1(17) ?
C12B N6B H6BA . . 111.4(11) ?
C12B N6B H6BB . . 108.3(13) ?
C12B N6B H6BC . . 110.8(12) ?
N4B C7B H7B . . 125.0 ?
C9B C7B N4B . . 110.00(15) ?
C9B C7B H7B . . 125.0 ?
N4B C8B N5B . . 111.75(15) ?
N4B C8B H8B . . 124.1 ?
N5B C8B H8B . . 124.1 ?
N5B C9B H9B . . 126.9 ?
C7B C9B N5B . . 106.18(14) ?
C7B C9B H9B . . 126.9 ?
N5B C10B H10C . . 109.2 ?
N5B C10B H10D . . 109.2 ?
N5B C10B C11B . . 112.23(13) ?
H10C C10B H10D . . 107.9 ?
C11B C10B H10C . . 109.2 ?
C11B C10B H10D . . 109.2 ?
C10B C11B H11C . . 109.3 ?
C10B C11B H11D . . 109.3 ?
H11C C11B H11D . . 107.9 ?
C12B C11B C10B . . 111.74(13) ?
C12B C11B H11C . . 109.3 ?
C12B C11B H11D . . 109.3 ?
N6B C12B C11B . . 112.16(13) ?
N6B C12B H12C . . 109.2 ?
N6B C12B H12D . . 109.2 ?
C11B C12B H12C . . 109.2 ?
C11B C12B H12D . . 109.2 ?
H12C C12B H12D . . 107.9 ?
C9C N4C C7C . . 105.23(14) ?
C8C N5C C10C . . 126.59(14) ?
C9C N5C C8C . . 106.65(14) ?
C9C N5C C10C . . 126.75(15) ?
H6CA N6C H6CB . . 109.2(17) ?
H6CA N6C H6CC . . 109.4(17) ?
H6CB N6C H6CC . . 106.2(16) ?
C12C N6C H6CA . . 109.0(12) ?
C12C N6C H6CB . . 111.9(12) ?
C12C N6C H6CC . . 111.1(12) ?
N4C C7C H7C . . 125.1 ?
C8C C7C N4C . . 109.87(16) ?
C8C C7C H7C . . 125.1 ?
N5C C8C H8C . . 126.9 ?
C7C C8C N5C . . 106.29(15) ?
C7C C8C H8C . . 126.9 ?
N4C C9C N5C . . 111.97(15) ?
N4C C9C H9C . . 124.0 ?
N5C C9C H9C . . 124.0 ?
N5C C10C H10E . . 109.1 ?
N5C C10C H10F . . 109.1 ?
N5C C10C C11C . . 112.30(14) ?
H10E C10C H10F . . 107.9 ?
C11C C10C H10E . . 109.1 ?
C11C C10C H10F . . 109.1 ?
C10C C11C H11E . . 109.3 ?
C10C C11C H11F . . 109.3 ?
H11E C11C H11F . . 108.0 ?
C12C C11C C10C . . 111.63(13) ?
C12C C11C H11E . . 109.3 ?
C12C C11C H11F . . 109.3 ?
N6C C12C C11C . . 111.62(13) ?
N6C C12C H12E . . 109.3 ?
N6C C12C H12F . . 109.3 ?
C11C C12C H12E . . 109.3 ?
C11C C12C H12F . . 109.3 ?
H12E C12C H12F . . 108.0 ?
C8D N4D C9D . . 105.07(14) ?
C7D N5D C10D . . 126.36(13) ?
C8D N5D C7D . . 106.60(14) ?
C8D N5D C10D . . 126.98(14) ?
H6DA N6D H6DB . . 110.1(17) ?
H6DA N6D H6DC . . 106.3(16) ?
H6DB N6D H6DC . . 109.1(17) ?
C12D N6D H6DA . . 110.3(12) ?
C12D N6D H6DB . . 109.7(13) ?
C12D N6D H6DC . . 111.3(12) ?
N5D C7D H7D . . 127.0 ?
C9D C7D N5D . . 106.10(14) ?
C9D C7D H7D . . 127.0 ?
N4D C8D N5D . . 111.99(15) ?
N4D C8D H8D . . 124.0 ?
N5D C8D H8D . . 124.0 ?
N4D C9D H9D . . 124.9 ?
C7D C9D N4D . . 110.24(15) ?
C7D C9D H9D . . 124.9 ?
N5D C10D H10G . . 109.2 ?
N5D C10D H10H . . 109.2 ?
N5D C10D C11D . . 112.06(13) ?
H10G C10D H10H . . 107.9 ?
C11D C10D H10G . . 109.2 ?
C11D C10D H10H . . 109.2 ?
C10D C11D H11G . . 109.3 ?
C10D C11D H11H . . 109.3 ?
H11G C11D H11H . . 108.0 ?
C12D C11D C10D . . 111.64(13) ?
C12D C11D H11G . . 109.3 ?
C12D C11D H11H . . 109.3 ?
N6D C12D C11D . . 113.07(13) ?
N6D C12D H12G . . 109.0 ?
N6D C12D H12H . . 109.0 ?
C11D C12D H12G . . 109.0 ?
C11D C12D H12H . . 109.0 ?
H12G C12D H12H . . 107.8 ?
C8E N4E C7E . . 105.39(14) ?
C8E N5E C9E . . 106.80(14) ?
C8E N5E C10E . . 127.40(15) ?
C9E N5E C10E . . 125.74(14) ?
H6EA N6E H6EB . . 109.0(18) ?
H6EA N6E H6EC . . 105.3(17) ?
H6EB N6E H6EC . . 110.5(17) ?
C12E N6E H6EA . . 111.4(13) ?
C12E N6E H6EB . . 109.5(13) ?
C12E N6E H6EC . . 111.0(13) ?
N4E C7E H7E . . 124.9 ?
C9E C7E N4E . . 110.10(16) ?
C9E C7E H7E . . 124.9 ?
N4E C8E N5E . . 111.62(15) ?
N4E C8E H8E . . 124.2 ?
N5E C8E H8E . . 124.2 ?
N5E C9E H9E . . 127.0 ?
C7E C9E N5E . . 106.09(15) ?
C7E C9E H9E . . 127.0 ?
N5E C10E H10I . . 109.2 ?
N5E C10E H10J . . 109.2 ?
N5E C10E C11E . . 112.11(13) ?
H10I C10E H10J . . 107.9 ?
C11E C10E H10I . . 109.2 ?
C11E C10E H10J . . 109.2 ?
C10E C11E H11I . . 109.3 ?
C10E C11E H11J . . 109.3 ?
H11I C11E H11J . . 108.0 ?
C12E C11E C10E . . 111.61(13) ?
C12E C11E H11I . . 109.3 ?
C12E C11E H11J . . 109.3 ?
N6E C12E C11E . . 112.69(13) ?
N6E C12E H12I . . 109.1 ?
N6E C12E H12J . . 109.1 ?
C11E C12E H12I . . 109.1 ?
C11E C12E H12J . . 109.1 ?
H12I C12E H12J . . 107.8 ?
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
O1A N1A C2A C1A . . . . 35.4(2) ?
O1A N1A C2A C3A . . . . -143.82(17) ?
O2A N1A C2A C1A . . . . -144.20(17) ?
O2A N1A C2A C3A . . . . 36.5(2) ?
O3A C3A C4A N2A . . . . 7.5(2) ?
O3A C3A C4A C5A . . . . -172.60(15) ?
O4A N2A C4A C3A . . . . 26.1(2) ?
O4A N2A C4A C5A . . . . -153.79(16) ?
O5A N2A C4A C3A . . . . -154.60(17) ?
O5A N2A C4A C5A . . . . 25.5(2) ?
O6A N3A C6A C1A . . . . -179.68(14) ?
O6A N3A C6A C5A . . . . -1.3(2) ?
O7A N3A C6A C1A . . . . 0.9(2) ?
O7A N3A C6A C5A . . . . 179.23(15) ?
N1A C2A C3A O3A . . . . -4.7(2) ?
N1A C2A C3A C4A . . . . 174.90(14) ?
N2A C4A C5A C6A . . . . 174.32(14) ?
C1A C2A C3A O3A . . . . 176.05(16) ?
C1A C2A C3A C4A . . . . -4.3(2) ?
C2A C1A C6A N3A . . . . -177.65(14) ?
C2A C1A C6A C5A . . . . 4.0(2) ?
C2A C3A C4A N2A . . . . -172.17(14) ?
C2A C3A C4A C5A . . . . 7.7(2) ?
C3A C4A C5A C6A . . . . -5.6(2) ?
C4A C5A C6A N3A . . . . -179.10(14) ?
C4A C5A C6A C1A . . . . -0.8(2) ?
C6A C1A C2A N1A . . . . 179.61(14) ?
C6A C1A C2A C3A . . . . -1.2(2) ?
O1B N3B C6B C1B . . . . -33.8(2) ?
O1B N3B C6B C5B . . . . 145.57(15) ?
O2B N3B C6B C1B . . . . 143.09(15) ?
O2B N3B C6B C5B . . . . -37.5(2) ?
O3B C5B C6B N3B . . . . -9.6(2) ?
O3B C5B C6B C1B . . . . 169.72(15) ?
O4B N2B C4B C3B . . . . -150.42(15) ?
O4B N2B C4B C5B . . . . 29.8(2) ?
O5B N2B C4B C3B . . . . 28.9(2) ?
O5B N2B C4B C5B . . . . -150.98(15) ?
O6B N1B C2B C1B . . . . -175.70(14) ?
O6B N1B C2B C3B . . . . 1.8(2) ?
O7B N1B C2B C1B . . . . 4.4(2) ?
O7B N1B C2B C3B . . . . -178.12(14) ?
N1B C2B C3B C4B . . . . -176.94(14) ?
N2B C4B C5B O3B . . . . 10.0(2) ?
N2B C4B C5B C6B . . . . -174.48(14) ?
C1B C2B C3B C4B . . . . 0.5(2) ?
C2B C1B C6B N3B . . . . -177.07(13) ?
C2B C1B C6B C5B . . . . 3.6(2) ?
C2B C3B C4B N2B . . . . 176.73(14) ?
C2B C3B C4B C5B . . . . -3.5(2) ?
C3B C4B C5B O3B . . . . -169.83(15) ?
C3B C4B C5B C6B . . . . 5.7(2) ?
C4B C5B C6B N3B . . . . 174.87(13) ?
C4B C5B C6B C1B . . . . -5.8(2) ?
C6B C1B C2B N1B . . . . 176.85(13) ?
C6B C1B C2B C3B . . . . -0.6(2) ?
O1C N1C C2C C1C . . . . -35.9(2) ?
O1C N1C C2C C3C . . . . 145.17(15) ?
O2C N1C C2C C1C . . . . 142.27(16) ?
O2C N1C C2C C3C . . . . -36.7(2) ?
O3C C3C C4C N2C . . . . -0.5(2) ?
O3C C3C C4C C5C . . . . 175.73(15) ?
O4C N2C C4C C3C . . . . -36.2(2) ?
O4C N2C C4C C5C . . . . 147.29(15) ?
O5C N2C C4C C3C . . . . 143.12(16) ?
O5C N2C C4C C5C . . . . -33.4(2) ?
O6C N3C C6C C1C . . . . 174.06(14) ?
O6C N3C C6C C5C . . . . -5.9(2) ?
O7C N3C C6C C1C . . . . -7.1(2) ?
O7C N3C C6C C5C . . . . 172.89(15) ?
N1C C2C C3C O3C . . . . 0.4(2) ?
N1C C2C C3C C4C . . . . 179.80(13) ?
N2C C4C C5C C6C . . . . 179.99(14) ?
C1C C2C C3C O3C . . . . -178.42(15) ?
C1C C2C C3C C4C . . . . 1.0(2) ?
C2C C1C C6C N3C . . . . 178.18(14) ?
C2C C1C C6C C5C . . . . -1.8(2) ?
C2C C3C C4C N2C . . . . -179.86(14) ?
C2C C3C C4C C5C . . . . -3.7(2) ?
C3C C4C C5C C6C . . . . 3.7(2) ?
C4C C5C C6C N3C . . . . 179.33(14) ?
C4C C5C C6C C1C . . . . -0.7(2) ?
C6C C1C C2C N1C . . . . -177.26(14) ?
C6C C1C C2C C3C . . . . 1.6(2) ?
O1D N1D C2D C1D . . . . 34.2(2) ?
O1D N1D C2D C3D . . . . -145.42(19) ?
O2D N1D C2D C1D . . . . -142.63(16) ?
O2D N1D C2D C3D . . . . 37.8(2) ?
O3D C3D C4D N2D . . . . 4.8(2) ?
O3D C3D C4D C5D . . . . -176.62(16) ?
O4D N2D C4D C3D . . . . 5.9(3) ?
O4D N2D C4D C5D . . . . -172.77(19) ?
O5D N2D C4D C3D . . . . -158(2) ?
O5D N2D C4D C5D . . . . 24(2) ?
O5DA N2D C4D C3D . . . . 166.4(11) ?
O5DA N2D C4D C5D . . . . -12.3(11) ?
O6D N3D C6D C1D . . . . 179.42(15) ?
O6D N3D C6D C5D . . . . -0.9(2) ?
O7D N3D C6D C1D . . . . 0.3(2) ?
O7D N3D C6D C5D . . . . 179.93(15) ?
N1D C2D C3D O3D . . . . -0.7(2) ?
N1D C2D C3D C4D . . . . 178.26(14) ?
N2D C4D C5D C6D . . . . 174.80(15) ?
C1D C2D C3D O3D . . . . 179.78(16) ?
C1D C2D C3D C4D . . . . -1.3(2) ?
C2D C1D C6D N3D . . . . -176.99(14) ?
C2D C1D C6D C5D . . . . 3.4(2) ?
C2D C3D C4D N2D . . . . -174.13(14) ?
C2D C3D C4D C5D . . . . 4.4(2) ?
C3D C4D C5D C6D . . . . -3.8(2) ?
C4D C5D C6D N3D . . . . 179.98(14) ?
C4D C5D C6D C1D . . . . -0.4(2) ?
C6D C1D C2D N1D . . . . 178.02(14) ?
C6D C1D C2D C3D . . . . -2.4(3) ?
O1E N1E C2E C1E . . . . -33.6(2) ?
O1E N1E C2E C3E . . . . 145.62(16) ?
O2E N1E C2E C1E . . . . 143.49(15) ?
O2E N1E C2E C3E . . . . -37.3(2) ?
O3E C3E C4E N2E . . . . 5.2(2) ?
O3E C3E C4E C5E . . . . -171.92(15) ?
O4E N2E C4E C3E . . . . 34.7(2) ?
O4E N2E C4E C5E . . . . -147.92(16) ?
O5E N2E C4E C3E . . . . -144.93(16) ?
O5E N2E C4E C5E . . . . 32.4(2) ?
O6E N3E C6E C1E . . . . -172.73(14) ?
O6E N3E C6E C5E . . . . 6.7(2) ?
O7E N3E C6E C1E . . . . 8.1(2) ?
O7E N3E C6E C5E . . . . -172.40(15) ?
N1E C2E C3E O3E . . . . -8.5(2) ?
N1E C2E C3E C4E . . . . 176.08(13) ?
N2E C4E C5E C6E . . . . -179.10(14) ?
C1E C2E C3E O3E . . . . 170.70(15) ?
C1E C2E C3E C4E . . . . -4.8(2) ?
C2E C1E C6E N3E . . . . 177.47(14) ?
C2E C1E C6E C5E . . . . -2.0(2) ?
C2E C3E C4E N2E . . . . -179.32(14) ?
C2E C3E C4E C5E . . . . 3.6(2) ?
C3E C4E C5E C6E . . . . -1.9(2) ?
C4E C5E C6E N3E . . . . -178.58(14) ?
C4E C5E C6E C1E . . . . 0.9(2) ?
C6E C1E C2E N1E . . . . -176.60(14) ?
C6E C1E C2E C3E . . . . 4.2(2) ?
N4A C7A C9A N5A . . . . 0.25(19) ?
N5A C10A C11A C12A . . . . 75.73(17) ?
C7A N4A C8A N5A . . . . 0.13(19) ?
C8A N4A C7A C9A . . . . -0.24(19) ?
C8A N5A C9A C7A . . . . -0.17(18) ?
C8A N5A C10A C11A . . . . -99.79(18) ?
C9A N5A C8A N4A . . . . 0.02(19) ?
C9A N5A C10A C11A . . . . 81.85(19) ?
C10A N5A C8A N4A . . . . -178.60(14) ?
C10A N5A C9A C7A . . . . 178.46(15) ?
C10A C11A C12A N6A . . . . -169.81(13) ?
N4B C7B C9B N5B . . . . 0.42(19) ?
N5B C10B C11B C12B . . . . 77.05(17) ?
C7B N4B C8B N5B . . . . -0.2(2) ?
C8B N4B C7B C9B . . . . -0.1(2) ?
C8B N5B C9B C7B . . . . -0.53(18) ?
C8B N5B C10B C11B . . . . -96.84(19) ?
C9B N5B C8B N4B . . . . 0.48(19) ?
C9B N5B C10B C11B . . . . 82.11(19) ?
C10B N5B C8B N4B . . . . 179.59(15) ?
C10B N5B C9B C7B . . . . -179.66(14) ?
C10B C11B C12B N6B . . . . -167.69(13) ?
N4C C7C C8C N5C . . . . 0.2(2) ?
N5C C10C C11C C12C . . . . 74.86(18) ?
C7C N4C C9C N5C . . . . 0.14(19) ?
C8C N5C C9C N4C . . . . -0.01(19) ?
C8C N5C C10C C11C . . . . 79.6(2) ?
C9C N4C C7C C8C . . . . -0.2(2) ?
C9C N5C C8C C7C . . . . -0.12(19) ?
C9C N5C C10C C11C . . . . -101.93(19) ?
C10C N5C C8C C7C . . . . 178.57(15) ?
C10C N5C C9C N4C . . . . -178.70(15) ?
C10C C11C C12C N6C . . . . -166.96(13) ?
N5D C7D C9D N4D . . . . -0.43(19) ?
N5D C10D C11D C12D . . . . -70.02(18) ?
C7D N5D C8D N4D . . . . -0.51(19) ?
C7D N5D C10D C11D . . . . -77.33(19) ?
C8D N4D C9D C7D . . . . 0.13(19) ?
C8D N5D C7D C9D . . . . 0.56(18) ?
C8D N5D C10D C11D . . . . 99.47(18) ?
C9D N4D C8D N5D . . . . 0.24(19) ?
C10D N5D C7D C9D . . . . 177.90(15) ?
C10D N5D C8D N4D . . . . -177.83(14) ?
C10D C11D C12D N6D . . . . 162.89(13) ?
N4E C7E C9E N5E . . . . -0.4(2) ?
N5E C10E C11E C12E . . . . -73.02(18) ?
C7E N4E C8E N5E . . . . 0.1(2) ?
C8E N4E C7E C9E . . . . 0.2(2) ?
C8E N5E C9E C7E . . . . 0.41(19) ?
C8E N5E C10E C11E . . . . 95.96(19) ?
C9E N5E C8E N4E . . . . -0.3(2) ?
C9E N5E C10E C11E . . . . -80.7(2) ?
C10E N5E C8E N4E . . . . -177.52(15) ?
C10E N5E C9E C7E . . . . 177.67(15) ?
C10E C11E C12E N6E . . . . 165.79(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N6A H6AA O3E 1_655 0.85(2) 2.06(2) 2.8943(18) 167.5(18)
N6A H6AB O3D 4_666 0.91(2) 2.08(2) 2.8671(18) 143.1(16)
N6A H6AB O4D 4_666 0.91(2) 2.25(2) 2.961(2) 134.6(15)
N6A H6AC N4C . 0.95(2) 1.87(2) 2.8157(19) 172.5(18)
N6B H6BA O3B 3_665 0.92(2) 2.117(19) 2.8728(17) 138.5(15)
N6B H6BA O4B 3_665 0.92(2) 2.268(19) 3.006(2) 136.6(15)
N6B H6BB O3B . 0.89(2) 2.00(2) 2.8502(17) 161.0(19)
N6B H6BC N4A 2_655 0.92(2) 1.88(2) 2.7988(19) 173.4(17)
N6C H6CA O2C 3_766 0.85(2) 2.305(18) 2.8334(19) 120.9(15)
N6C H6CA O3C 3_766 0.85(2) 2.10(2) 2.8944(18) 155.4(17)
N6C H6CB O3A 3_666 0.89(2) 2.174(19) 2.9145(18) 140.2(16)
N6C H6CB O4A 3_666 0.89(2) 2.270(19) 2.986(2) 137.3(15)
N6C H6CC N4D 3_666 0.92(2) 1.91(2) 2.8179(19) 167.6(17)
N6D H6DA O2A 3_566 0.89(2) 2.361(19) 2.9631(19) 124.9(15)
N6D H6DA O3A 3_566 0.89(2) 2.06(2) 2.8340(17) 145.0(16)
N6D H6DB O3C 3_666 0.89(2) 2.16(2) 2.9171(17) 142.0(17)
N6D H6DB O4C 3_666 0.89(2) 2.27(2) 2.9323(19) 130.5(16)
N6D H6DC N4E . 0.89(2) 1.91(2) 2.7932(19) 174.0(17)
N6E H6EA O2D 4_566 0.91(2) 2.32(2) 2.973(2) 128.7(17)
N6E H6EA O3D 4_566 0.91(2) 2.06(2) 2.8527(18) 145.4(18)
N6E H6EB O3E . 0.87(2) 2.19(2) 2.9056(18) 139.6(17)
N6E H6EB O4E . 0.87(2) 2.33(2) 3.010(2) 135.3(16)
N6E H6EC N4B 4_566 0.93(2) 1.85(2) 2.7750(19) 174.0(19)
C8A H8A O2B 2_645 0.95 2.46 3.0887(19) 123.2
C9A H9A O5E . 0.95 2.43 3.243(2) 143.5
C12A H12B O7A 2_645 0.99 2.46 3.313(2) 144.7
C9B H9B O5B 1_655 0.95 2.37 3.224(2) 149.7
C12B H12D O7C 3_666 0.99 2.47 3.335(2) 145.2
C8C H8C O5C 3_666 0.95 2.33 3.194(2) 151.7
C9C H9C O2E 1_655 0.95 2.49 3.105(2) 122.5
C7D H7D O5A 3_666 0.95 2.35 3.233(2) 154.5
C11D H11H O6A 3_666 0.99 2.55 3.421(2) 147.1
C12D H12G O6B 3_566 0.99 2.43 3.238(2) 138.7
C9E H9E O5D 4_666 0.95 2.27 3.162(6) 155.5
C9E H9E O5DA 4_666 0.95 2.56 3.357(17) 141.3
C12E H12I O6E 4_566 0.99 2.34 3.186(2) 142.3
_shelxl_version_number .000002012
_iucr_refine_instructions_details
;
TITL CF solution in P21/n
CELL 1.54184 11.98275 38.52339 16.42387 90 94.197 90
ZERR 20 0.00018 0.00059 0.00024 0 0.0014 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 240 280 120 140
EQIV $1 1.5-X,-0.5+Y,0.5-Z
EQIV $2 1-X,1-Y,1-Z
EQIV $3 2-X,1-Y,1-Z
EQIV $4 -X,1-Y,1-Z
EQIV $5 -0.5+X,0.5-Y,0.5+Z
EQIV $6 0.5-X,0.5+Y,0.5-Z
EQIV $7 0.5+X,0.5-Y,0.5+Z
EQIV $8 1-X,1-Y,-Z
EQIV $9 1+X,+Y,+Z
EQIV $10 0.5+X,0.5-Y,-0.5+Z
EQIV $11 1.5-X,0.5+Y,0.5-Z
EQIV $12 0.5-X,-0.5+Y,0.5-Z
SIMU O5D
ISOR O5D O5DA
L.S. 10
PLAN 10
TEMP -100(2)
HTAB N6A O3D_$7
HTAB N6A O4D_$7
HTAB N6A O3E_$9
HTAB N6B O3B
HTAB N6B N4A_$11
HTAB N6C O3A_$2
HTAB N6C O4A_$2
HTAB N6C O3C_$3
HTAB N6D O3A_$4
HTAB N6D N4E
HTAB N6E O2D_$5
HTAB N6E O3D_$5
HTAB N6E N4B_$5
HTAB C1B O4E_$6
HTAB C1D O4B
HTAB C9A O5E
HTAB C12A O7A_$1
HTAB C7B O4E_$10
HTAB C9B O5B_$9
HTAB C12B O7C_$2
HTAB C7C O4D_$7
HTAB C8C O5C_$2
HTAB C10C O7E
HTAB C12C O6D_$9
HTAB C7D O5A_$2
HTAB C11D O6A_$2
HTAB C12D O6B_$4
HTAB C7E O4C_$2
HTAB C9E O5DA_$7
HTAB C9E O5D_$7
HTAB C10E O2E_$7
HTAB C12E O6E_$5
HTAB C8A O2B_$1
HTAB C10A O7B_$12
HTAB C11A N4C
HTAB C12A O6A_$1
HTAB C12B O6C_$2
HTAB N6C O2C_$3
HTAB C9C O2E_$9
HTAB C11C N4D_$2
HTAB N6D O2A_$4
HTAB N6B O3B_$8
HTAB N6B O4B_$8
HTAB N6D O3C_$2
HTAB N6D O4C_$2
HTAB N6E O3E
HTAB N6E O4E
HTAB N6A N4C
HTAB N6C N4D_$2
HTAB
BOND $H
CONF
fmap 2
acta
OMIT 0 0 2
OMIT 2 2 4
OMIT -14 4 7
OMIT -14 8 7
OMIT -12 0 12
OMIT 1 14 7
OMIT -13 2 10
OMIT 5 10 2
OMIT -4 0 4
OMIT -2 5 4
OMIT -13 2 9
OMIT -1 10 2
OMIT -3 8 1
OMIT -11 0 13
OMIT -12 2 11
OMIT -4 11 4
OMIT -13 3 8
OMIT -14 9 6
OMIT -14 6 5
OMIT -13 6 6
OMIT -4 15 2
OMIT -12 3 12
OMIT -4 1 2
OMIT 0 26 0
OMIT -12 3 9
OMIT 4 1 4
OMIT -14 0 6
OMIT 0 20 6
OMIT -12 10 10
OMIT -12 1 6
OMIT 1 4 0
OMIT -3 4 9
OMIT -14 3 7
OMIT -1 20 1
OMIT -1 13 2
REM F:/Yathi-2012-2013-#2/Yathi-April-2013/HSY-568-SJ5352-Duff/Olex2-HSY-
REM 568-jpj-sj5352-Duff/HSY-568.hkl
WGHT 0.058500 2.359800
EXTI 0.000142
FVAR 1.46548 0.52868
O1A 4 0.066601 0.708573 0.281220 11.00000 0.04492 0.04911 =
0.06941 0.03175 0.00756 0.01867
O2A 4 0.037800 0.687959 0.400189 11.00000 0.03819 0.03815 =
0.07009 0.01565 0.02674 0.01209
O3A 4 0.112337 0.620901 0.409081 11.00000 0.02343 0.02774 =
0.03847 0.01016 0.00861 0.00320
O4A 4 0.213599 0.560427 0.378630 11.00000 0.04972 0.02588 =
0.07541 0.00230 0.02889 -0.00090
O5A 4 0.391188 0.565112 0.391186 11.00000 0.04158 0.04106 =
0.10724 0.01709 -0.00082 0.01843
O6A 4 0.555129 0.659931 0.253247 11.00000 0.02334 0.05943 =
0.04345 0.00677 0.01045 0.00384
O7A 4 0.461583 0.707576 0.232050 11.00000 0.03831 0.04411 =
0.05308 0.01336 0.01558 -0.00640
N1A 3 0.091326 0.689500 0.339628 11.00000 0.02429 0.02617 =
0.04901 0.01016 0.00770 0.00227
N2A 3 0.299158 0.577807 0.376704 11.00000 0.03765 0.02705 =
0.03227 0.00111 0.00761 0.00704
N3A 3 0.470215 0.677726 0.257011 11.00000 0.02548 0.04289 =
0.02755 0.00233 0.00580 -0.00409
C1A 1 0.278320 0.681914 0.298565 11.00000 0.02598 0.02610 =
0.02567 0.00326 0.00177 -0.00179
AFIX 43
H1A 2 0.272910 0.704621 0.276060 11.00000 -1.20000
AFIX 0
C2A 1 0.190502 0.667728 0.336238 11.00000 0.02024 0.02553 =
0.02777 0.00347 0.00177 0.00168
C3A 1 0.189560 0.633120 0.371186 11.00000 0.02027 0.02445 =
0.02206 0.00120 -0.00033 -0.00015
C4A 1 0.290929 0.614291 0.355725 11.00000 0.02607 0.02498 =
0.02258 0.00140 0.00110 0.00226
C5A 1 0.381846 0.628694 0.321845 11.00000 0.02156 0.03405 =
0.02266 -0.00156 0.00258 0.00432
AFIX 43
H5A 2 0.448217 0.615516 0.317766 11.00000 -1.20000
AFIX 0
C6A 1 0.375723 0.662360 0.293933 11.00000 0.02189 0.03364 =
0.02289 -0.00031 0.00446 -0.00268
O1B 4 0.410384 0.629303 0.101592 11.00000 0.03735 0.02205 =
0.05379 0.00452 0.00422 -0.00694
O2B 4 0.501534 0.582593 0.135635 11.00000 0.01997 0.03040 =
0.06470 -0.00704 0.00106 -0.00083
O3B 4 0.378503 0.528410 0.062653 11.00000 0.02352 0.02312 =
0.03220 -0.00623 0.00612 -0.00301
O4B 4 0.259891 0.471438 0.107742 11.00000 0.05296 0.02361 =
0.05510 -0.00019 0.01821 -0.00363
O5B 4 0.083743 0.481339 0.081458 11.00000 0.04308 0.05108 =
0.07905 -0.02351 0.01800 -0.02842
O6B 4 -0.055154 0.582107 0.207248 11.00000 0.02295 0.05892 =
0.03690 -0.00141 0.00976 0.00040
O7B 4 0.040498 0.629924 0.209907 11.00000 0.03086 0.04377 =
0.04069 -0.01341 -0.00150 0.01034
N1B 3 0.029600 0.598759 0.195187 11.00000 0.02355 0.04281 =
0.02308 -0.00442 0.00001 0.00603
N2B 3 0.179758 0.491224 0.100076 11.00000 0.03872 0.02977 =
0.03251 -0.00577 0.01471 -0.01433
N3B 3 0.414007 0.598415 0.118799 11.00000 0.02317 0.02083 =
0.02947 -0.00390 0.00502 -0.00216
C1B 1 0.221915 0.597896 0.152070 11.00000 0.02496 0.02298 =
0.02123 -0.00117 -0.00167 0.00122
AFIX 43
H1B 2 0.229693 0.621867 0.164823 11.00000 -1.20000
AFIX 0
C2B 1 0.121673 0.580703 0.161650 11.00000 0.02070 0.03493 =
0.02077 -0.00088 0.00143 0.00312
C3B 1 0.109255 0.545968 0.142624 11.00000 0.02140 0.03409 =
0.02061 0.00098 0.00309 -0.00674
AFIX 43
H3B 2 0.040175 0.534545 0.148999 11.00000 -1.20000
AFIX 0
C4B 1 0.197563 0.528089 0.114426 11.00000 0.02777 0.02519 =
0.02197 -0.00152 0.00367 -0.00669
C5B 1 0.304325 0.543515 0.098426 11.00000 0.01988 0.02255 =
0.02007 0.00073 0.00105 -0.00099
C6B 1 0.309326 0.579579 0.123858 11.00000 0.01952 0.02218 =
0.02236 0.00060 0.00127 -0.00287
O1C 4 0.933299 0.497772 0.717170 11.00000 0.03298 0.05080 =
0.05228 0.02565 -0.00721 0.00388
O2C 4 0.958444 0.512886 0.593579 11.00000 0.03367 0.05040 =
0.07024 0.02937 0.02586 0.01793
O3C 4 0.858360 0.576349 0.564376 11.00000 0.02232 0.02561 =
0.03515 0.00905 0.00752 0.00030
O4C 4 0.709312 0.630645 0.558890 11.00000 0.04395 0.02183 =
0.05420 0.00548 0.01906 0.00257
O5C 4 0.544877 0.609505 0.526527 11.00000 0.03110 0.04835 =
0.06683 0.02317 0.00381 0.01592
O6C 4 0.426080 0.527059 0.720796 11.00000 0.02194 0.04723 =
0.03882 0.00354 0.00913 -0.00203
O7C 4 0.534569 0.483210 0.751415 11.00000 0.03441 0.04167 =
0.04492 0.01634 0.00922 -0.00609
N1C 3 0.903582 0.512763 0.653333 11.00000 0.02059 0.02771 =
0.04387 0.01505 0.00187 -0.00137
N2C 3 0.640000 0.607374 0.560599 11.00000 0.03051 0.02586 =
0.03708 0.00571 0.01400 0.00841
N3C 3 0.516855 0.511978 0.721059 11.00000 0.02495 0.03629 =
0.02525 0.00236 0.00515 -0.00663
C1C 1 0.712594 0.514352 0.687525 11.00000 0.02504 0.02391 =
0.02190 0.00314 0.00100 -0.00307
AFIX 43
H1C 2 0.727397 0.493704 0.718049 11.00000 -1.20000
AFIX 0
C2C 1 0.796085 0.530343 0.647985 11.00000 0.02025 0.02492 =
0.02357 0.00189 0.00044 -0.00087
C3C 1 0.783253 0.562245 0.601645 11.00000 0.02126 0.02271 =
0.02126 0.00170 0.00217 -0.00171
C4C 1 0.670306 0.575588 0.603536 11.00000 0.02670 0.02154 =
0.02490 0.00151 0.00376 0.00205
C5C 1 0.584770 0.559294 0.639948 11.00000 0.02147 0.02898 =
0.02673 -0.00110 0.00570 0.00236
AFIX 43
H5C 2 0.511584 0.568921 0.636070 11.00000 -1.20000
AFIX 0
C6C 1 0.606481 0.528958 0.681946 11.00000 0.02215 0.02879 =
0.02177 0.00001 0.00537 -0.00511
O1D 4 0.438420 0.416091 0.179448 11.00000 0.05143 0.06604 =
0.11234 -0.05607 0.03212 -0.03249
O2D 4 0.458032 0.387586 0.069915 11.00000 0.04256 0.04150 =
0.06335 -0.00236 0.02139 -0.00594
O3D 4 0.391045 0.321118 0.093935 11.00000 0.02503 0.02760 =
0.04452 -0.01176 0.00748 -0.00161
O4D 4 0.273659 0.264009 0.118695 11.00000 0.08778 0.02571 =
0.12253 -0.00795 0.07086 -0.00570
PART 1
O5D 4 0.108777 0.268938 0.132012 21.00000 0.03830 0.04481 =
0.14094 -0.03105 0.01497 -0.02254
PART 0
PART 2
O5DA 4 0.116100 0.268518 0.173949 -21.00000 0.04527 0.03540 =
0.07515 -0.00761 0.02479 -0.01572
PART 0
O6D 4 -0.047268 0.371812 0.239984 11.00000 0.02621 0.05557 =
0.04447 -0.00652 0.01113 -0.00185
O7D 4 0.046763 0.419888 0.244293 11.00000 0.03331 0.03988 =
0.04456 -0.01300 0.00312 0.00852
N1D 3 0.410726 0.393253 0.132455 11.00000 0.02433 0.02483 =
0.05229 -0.00797 0.00874 -0.00152
N2D 3 0.197804 0.281705 0.138103 11.00000 0.03841 0.02899 =
0.03686 -0.00429 0.00623 -0.00689
N3D 3 0.037332 0.388757 0.229376 11.00000 0.02453 0.04230 =
0.02600 -0.00491 0.00071 0.00384
C1D 1 0.227873 0.389393 0.182599 11.00000 0.02533 0.02423 =
0.02795 -0.00515 -0.00013 0.00152
AFIX 43
H1D 2 0.234945 0.413195 0.197208 11.00000 -1.20000
AFIX 0
C2D 1 0.312970 0.372405 0.147668 11.00000 0.02109 0.02436 =
0.02829 -0.00222 0.00155 -0.00159
C3D 1 0.312679 0.335930 0.125883 11.00000 0.02110 0.02509 =
0.02461 -0.00400 -0.00040 0.00026
C4D 1 0.210388 0.318970 0.147559 11.00000 0.02706 0.02643 =
0.02376 -0.00254 0.00002 -0.00301
C5D 1 0.122357 0.336133 0.179068 11.00000 0.02198 0.03426 =
0.02519 -0.00047 0.00254 -0.00410
AFIX 43
H5D 2 0.055877 0.323883 0.188941 11.00000 -1.20000
AFIX 0
C6D 1 0.130782 0.370974 0.196200 11.00000 0.02271 0.03343 =
0.02368 -0.00268 0.00196 0.00278
O1E 4 0.080243 0.328013 0.386505 11.00000 0.03811 0.02689 =
0.09136 0.00337 0.00365 0.00649
O2E 4 0.005092 0.277859 0.363093 11.00000 0.02242 0.03778 =
0.05519 0.00520 -0.00177 -0.00116
O3E 4 0.140767 0.230161 0.450164 11.00000 0.02246 0.02621 =
0.03407 0.00581 0.00680 -0.00019
O4E 4 0.286810 0.176086 0.429867 11.00000 0.04645 0.02278 =
0.06922 -0.00009 0.02211 -0.00081
O5E 4 0.452917 0.195148 0.464139 11.00000 0.03174 0.04457 =
0.09217 0.01987 0.00888 0.01632
O6E 4 0.561764 0.290163 0.298974 11.00000 0.02539 0.06870 =
0.03579 0.00170 0.00997 -0.01001
O7E 4 0.455390 0.335822 0.291687 11.00000 0.04020 0.05010 =
0.04569 0.02096 -0.00397 -0.01851
N1E 3 0.086942 0.296544 0.377172 11.00000 0.02360 0.02725 =
0.03147 0.00726 0.00196 -0.00009
N2E 3 0.356374 0.199383 0.434501 11.00000 0.03225 0.02800 =
0.04485 0.00094 0.01637 0.00886
N3E 3 0.473296 0.305103 0.308975 11.00000 0.02819 0.04890 =
0.02345 0.00733 -0.00144 -0.01406
C1E 1 0.280204 0.300189 0.348110 11.00000 0.02771 0.02769 =
0.02224 0.00449 -0.00185 -0.00547
AFIX 43
H1E 2 0.265753 0.323260 0.329822 11.00000 -1.20000
AFIX 0
C2E 1 0.197199 0.280647 0.378897 11.00000 0.02028 0.02629 =
0.02399 0.00080 0.00031 -0.00099
C3E 1 0.212306 0.246103 0.413259 11.00000 0.02188 0.02270 =
0.02192 -0.00187 0.00221 -0.00176
C4E 1 0.325255 0.233656 0.404616 11.00000 0.02471 0.02403 =
0.02665 -0.00095 0.00601 0.00007
C5E 1 0.408609 0.252553 0.372804 11.00000 0.02083 0.03406 =
0.02506 -0.00370 0.00515 -0.00045
AFIX 43
H5E 2 0.481403 0.243007 0.370461 11.00000 -1.20000
AFIX 0
C6E 1 0.385356 0.285651 0.344208 11.00000 0.02386 0.03646 =
0.02058 0.00151 0.00175 -0.00960
N4A 3 0.757903 0.091051 0.436520 11.00000 0.02783 0.02038 =
0.04214 0.00083 -0.00061 0.00437
N5A 3 0.693576 0.142598 0.397815 11.00000 0.02327 0.01858 =
0.03112 0.00010 0.00033 0.00190
N6A 3 0.903420 0.231864 0.472331 11.00000 0.01924 0.02086 =
0.03642 0.00413 0.00599 0.00049
H6AA 2 0.972419 0.234763 0.465534 11.00000 0.03194
H6AB 2 0.893887 0.223906 0.523671 11.00000 0.03003
H6AC 2 0.865914 0.253475 0.465460 11.00000 0.03376
C7A 1 0.664115 0.098444 0.476450 11.00000 0.02986 0.02498 =
0.03332 0.00359 0.00087 0.00026
AFIX 43
H7A 2 0.632274 0.083538 0.514582 11.00000 -1.20000
AFIX 0
C8A 1 0.772686 0.118185 0.389833 11.00000 0.02359 0.02109 =
0.03843 -0.00183 0.00394 0.00334
AFIX 43
H8A 2 0.831924 0.120316 0.354749 11.00000 -1.20000
AFIX 0
C9A 1 0.623342 0.130168 0.453577 11.00000 0.02514 0.02625 =
0.03246 -0.00123 0.00414 0.00418
AFIX 43
H9A 2 0.559478 0.141430 0.472269 11.00000 -1.20000
AFIX 0
C10A 1 0.682547 0.175694 0.354095 11.00000 0.02935 0.02136 =
0.03369 0.00420 -0.00214 0.00264
AFIX 23
H10A 2 0.602480 0.180079 0.338265 11.00000 -1.20000
H10B 2 0.722365 0.174168 0.303484 11.00000 -1.20000
AFIX 0
C11A 1 0.729807 0.205994 0.405535 11.00000 0.02405 0.01930 =
0.03820 0.00110 0.00354 0.00314
AFIX 23
H11A 2 0.701113 0.228063 0.381241 11.00000 -1.20000
H11B 2 0.703816 0.204227 0.461232 11.00000 -1.20000
AFIX 0
C12A 1 0.857085 0.206461 0.410817 11.00000 0.02435 0.02249 =
0.03715 -0.00100 0.00797 0.00261
AFIX 23
H12A 2 0.885629 0.183002 0.425544 11.00000 -1.20000
H12B 2 0.882962 0.212487 0.356709 11.00000 -1.20000
AFIX 0
N4B 3 0.737415 0.390022 0.090452 11.00000 0.02896 0.01992 =
0.05156 0.00035 -0.00087 -0.00430
N5B 3 0.806763 0.440490 0.132538 11.00000 0.02339 0.02188 =
0.02941 0.00079 -0.00034 -0.00307
N6B 3 0.612805 0.530742 0.043214 11.00000 0.02041 0.01902 =
0.03467 -0.00370 0.00643 -0.00275
H6BA 2 0.621910 0.521237 -0.007357 11.00000 0.02865
H6BB 2 0.541186 0.535287 0.048419 11.00000 0.04016
H6BC 2 0.651691 0.551431 0.046843 11.00000 0.02853
C7B 1 0.836546 0.395573 0.056325 11.00000 0.02981 0.02597 =
0.03521 -0.00161 -0.00029 0.00045
AFIX 43
H7B 2 0.869914 0.379990 0.020421 11.00000 -1.20000
AFIX 0
C8B 1 0.722175 0.417583 0.135693 11.00000 0.02534 0.02445 =
0.04350 0.00372 0.00580 -0.00371
AFIX 43
H8B 2 0.659227 0.420921 0.166779 11.00000 -1.20000
AFIX 0
C9B 1 0.880234 0.426582 0.081244 11.00000 0.02379 0.02668 =
0.03376 -0.00028 0.00273 -0.00332
AFIX 43
H9B 2 0.948107 0.436655 0.066200 11.00000 -1.20000
AFIX 0
C10B 1 0.819313 0.474034 0.173886 11.00000 0.02991 0.02676 =
0.02938 -0.00420 -0.00089 -0.00370
AFIX 23
H10C 2 0.898995 0.477569 0.192389 11.00000 -1.20000
H10D 2 0.775657 0.473859 0.222783 11.00000 -1.20000
AFIX 0
C11B 1 0.779805 0.504135 0.118629 11.00000 0.02517 0.02042 =
0.03425 -0.00286 0.00479 -0.00443
AFIX 23
H11C 2 0.811355 0.526103 0.141563 11.00000 -1.20000
H11D 2 0.808030 0.500846 0.063992 11.00000 -1.20000
AFIX 0
C12B 1 0.652945 0.506759 0.110029 11.00000 0.02482 0.02381 =
0.03286 0.00017 0.00779 -0.00388
AFIX 23
H12C 2 0.620905 0.483402 0.098915 11.00000 -1.20000
H12D 2 0.626002 0.515081 0.162145 11.00000 -1.20000
AFIX 0
N4C 3 0.776353 0.292792 0.445066 11.00000 0.03187 0.02113 =
0.04620 -0.00133 -0.00155 0.00509
N5C 3 0.710084 0.343353 0.400544 11.00000 0.02478 0.01934 =
0.03533 -0.00221 -0.00132 0.00324
N6C 3 0.910769 0.433858 0.470865 11.00000 0.01864 0.02264 =
0.03036 0.00418 0.00338 0.00027
H6CA 2 0.979694 0.437182 0.465995 11.00000 0.02680
H6CB 2 0.901128 0.426771 0.521505 11.00000 0.02640
H6CC 2 0.872856 0.454687 0.464269 11.00000 0.03353
C7C 1 0.683078 0.301015 0.485172 11.00000 0.03487 0.02691 =
0.03579 0.00087 0.00131 0.00143
AFIX 43
H7C 2 0.652270 0.287018 0.525544 11.00000 -1.20000
AFIX 0
C8C 1 0.641651 0.332069 0.458511 11.00000 0.02842 0.02833 =
0.03632 -0.00317 0.00262 0.00612
AFIX 43
H8C 2 0.577946 0.343698 0.476397 11.00000 -1.20000
AFIX 0
C9C 1 0.789425 0.318842 0.394866 11.00000 0.02637 0.02102 =
0.04329 -0.00364 0.00202 0.00208
AFIX 43
H9C 2 0.847839 0.320218 0.358886 11.00000 -1.20000
AFIX 0
C10C 1 0.697671 0.375326 0.352938 11.00000 0.02992 0.02316 =
0.03582 0.00167 -0.00474 0.00189
AFIX 23
H10E 2 0.617609 0.378828 0.335539 11.00000 -1.20000
H10F 2 0.738998 0.373000 0.303189 11.00000 -1.20000
AFIX 0
C11C 1 0.741174 0.406999 0.401111 11.00000 0.02255 0.02058 =
0.03985 -0.00006 0.00016 0.00345
AFIX 23
H11E 2 0.712335 0.428333 0.373320 11.00000 -1.20000
H11F 2 0.712896 0.406447 0.456244 11.00000 -1.20000
AFIX 0
C12C 1 0.868284 0.408084 0.409017 11.00000 0.02475 0.02501 =
0.03246 -0.00121 0.00466 0.00344
AFIX 23
H12E 2 0.897502 0.384807 0.424743 11.00000 -1.20000
H12F 2 0.896055 0.414100 0.355492 11.00000 -1.20000
AFIX 0
N4D 3 0.220105 0.507022 0.569862 11.00000 0.03043 0.02171 =
0.04205 -0.00119 -0.00290 0.00275
N5D 3 0.289302 0.460505 0.633907 11.00000 0.02359 0.02221 =
0.03087 -0.00234 -0.00240 0.00340
N6D 3 0.112869 0.368756 0.554628 11.00000 0.02176 0.01976 =
0.02897 0.00259 0.00490 0.00164
H6DA 2 0.039943 0.363966 0.552625 11.00000 0.02915
H6DB 2 0.131394 0.376572 0.506164 11.00000 0.03529
H6DC 2 0.148310 0.348791 0.565689 11.00000 0.02778
C7D 1 0.364321 0.470050 0.578721 11.00000 0.02452 0.02922 =
0.03547 -0.00331 0.00184 0.00282
AFIX 43
H7D 2 0.432860 0.458861 0.569349 11.00000 -1.20000
AFIX 0
C8D 1 0.204157 0.483454 0.625733 11.00000 0.02309 0.02320 =
0.03691 -0.00481 0.00204 0.00285
AFIX 43
H8D 2 0.140258 0.482675 0.656681 11.00000 -1.20000
AFIX 0
C9D 1 0.320911 0.498615 0.540375 11.00000 0.03154 0.02944 =
0.03417 -0.00036 0.00172 -0.00207
AFIX 43
H9D 2 0.355259 0.511066 0.498987 11.00000 -1.20000
AFIX 0
C10D 1 0.298068 0.430272 0.688096 11.00000 0.02865 0.02788 =
0.02939 0.00120 -0.00364 0.00437
AFIX 23
H10G 2 0.248274 0.433607 0.732971 11.00000 -1.20000
H10H 2 0.375807 0.428386 0.712600 11.00000 -1.20000
AFIX 0
C11D 1 0.266342 0.396696 0.643064 11.00000 0.02582 0.02356 =
0.03155 0.00142 -0.00092 0.00560
AFIX 23
H11G 2 0.308643 0.394965 0.593655 11.00000 -1.20000
H11H 2 0.287454 0.376672 0.678709 11.00000 -1.20000
AFIX 0
C12D 1 0.141981 0.395125 0.618401 11.00000 0.02576 0.02749 =
0.03167 -0.00476 0.00514 0.00364
AFIX 23
H12G 2 0.101256 0.389779 0.667198 11.00000 -1.20000
H12H 2 0.116712 0.418200 0.597924 11.00000 -1.20000
AFIX 0
N4E 3 0.236420 0.308897 0.594837 11.00000 0.03293 0.02238 =
0.04619 0.00072 -0.00216 0.00372
N5E 3 0.301118 0.260410 0.651748 11.00000 0.02630 0.02172 =
0.03068 -0.00071 -0.00176 0.00373
N6E 3 0.118297 0.170684 0.556516 11.00000 0.02180 0.01996 =
0.03190 0.00221 0.00560 0.00153
H6EA 2 0.044062 0.165647 0.553683 11.00000 0.04017
H6EB 2 0.134902 0.179567 0.510221 11.00000 0.03149
H6EC 2 0.154487 0.149537 0.565569 11.00000 0.03793
C7E 1 0.340321 0.302160 0.569105 11.00000 0.03278 0.02766 =
0.03947 0.00267 0.00140 0.00004
AFIX 43
H7E 2 0.378166 0.316330 0.532620 11.00000 -1.20000
AFIX 0
C8E 1 0.215675 0.283189 0.644421 11.00000 0.02864 0.02377 =
0.04002 -0.00395 0.00274 0.00421
AFIX 43
H8E 2 0.148755 0.280987 0.671638 11.00000 -1.20000
AFIX 0
C9E 1 0.381285 0.272379 0.603201 11.00000 0.02507 0.03052 =
0.03861 -0.00063 0.00249 0.00328
AFIX 43
H9E 2 0.451366 0.261879 0.595161 11.00000 -1.20000
AFIX 0
C10E 1 0.306879 0.228088 0.698753 11.00000 0.03448 0.02772 =
0.02945 0.00384 -0.00491 0.00296
AFIX 23
H10I 2 0.256239 0.229773 0.743589 11.00000 -1.20000
H10J 2 0.384027 0.224904 0.723524 11.00000 -1.20000
AFIX 0
C11E 1 0.274117 0.196584 0.645950 11.00000 0.02857 0.02320 =
0.03459 0.00268 -0.00079 0.00425
AFIX 23
H11I 2 0.314422 0.197372 0.595472 11.00000 -1.20000
H11J 2 0.296951 0.175142 0.675944 11.00000 -1.20000
AFIX 0
C12E 1 0.149104 0.195513 0.623461 11.00000 0.02797 0.02730 =
0.03072 -0.00300 0.00556 0.00319
AFIX 23
H12I 2 0.110086 0.188878 0.672222 11.00000 -1.20000
H12J 2 0.123252 0.219018 0.606587 11.00000 -1.20000
AFIX 0
HKLF 4
REM CF solution in P21/n
REM R1 = 0.0422 for 12167 Fo > 4sig(Fo) and 0.0530 for all 14795 data
REM 1197 parameters refined using 12 restraints
END
WGHT 0.0585 2.3595
REM Instructions for potential hydrogen bonds
HTAB C1B O4E_$6
HTAB C1E O4C_$2
HTAB N6A O2E_$9
HTAB N6A O3E_$9
HTAB N6A O3D_$7
HTAB N6A O4D_$7
HTAB N6A N4C
HTAB C8A O2B_$1
HTAB C9A O5E
HTAB C12A O7A_$1
HTAB N6B O3B_$8
HTAB N6B O4B_$8
HTAB N6B O2B
HTAB N6B O3B
HTAB N6B N4A_$11
HTAB C9B O5B_$9
HTAB C10B O1C_$3
HTAB C10B O6C_$2
HTAB C12B O6C_$2
HTAB C12B O7C_$2
HTAB N6C O2C_$3
HTAB N6C O3C_$3
HTAB N6C O3A_$2
HTAB N6C O4A_$2
HTAB N6C N4D_$2
HTAB C8C O5C_$2
HTAB C9C O2E_$9
HTAB C10C O7E
HTAB C12C O6D_$9
HTAB N6D O2A_$4
HTAB N6D O3A_$4
HTAB N6D O3C_$2
HTAB N6D O4C_$2
HTAB N6D N4E
HTAB C7D O5A_$2
EQIV $13 x-1, y, z
HTAB C8D O2C_$13
HTAB C10D O6B_$4
HTAB C11D N2C_$2
HTAB C11D O6A_$2
HTAB C12D O6B_$4
HTAB N6E O2D_$5
HTAB N6E O3D_$5
HTAB N6E O3E
HTAB N6E O4E
HTAB N6E N4B_$5
HTAB C9E O5D_$7
HTAB C9E O5DA_$7
HTAB C10E O2E_$7
HTAB C12E O6E_$5
HTAB C12E O3E
REM Highest difference peak 0.506, deepest hole -0.292, 1-sigma level 0.045
Q1 1 0.5037 0.3792 0.1447 11.00000 0.05 0.51
Q2 1 0.4019 0.4243 0.1229 11.00000 0.05 0.36
Q3 1 0.0136 0.6775 0.3570 11.00000 0.05 0.32
Q4 1 0.9795 0.5267 0.6385 11.00000 0.05 0.32
Q5 1 0.0744 0.3171 0.3376 11.00000 0.05 0.31
Q6 1 0.2223 0.2728 0.0856 11.00000 0.05 0.30
Q7 1 0.2783 0.2673 0.1584 11.00000 0.05 0.28
Q8 1 0.2624 0.3275 0.1399 11.00000 0.05 0.27
Q9 1 0.1057 0.7217 0.3169 11.00000 0.05 0.26
Q10 1 0.2219 0.6710 0.3098 11.00000 0.05 0.26
REM The information below was added by Olex2.
REM
REM R1 = 0.0422 for 12167 Fo > 4sig(Fo) and 0.0530 for all 52749 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.51, deepest hole -0.29
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0530
REM R1_gt = 0.0422
REM wR_ref = 0.1163
REM GOOF = 1.021
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 52749
REM Reflections_gt = 12167
REM Parameters = n/a
REM Hole = 0.51
REM Peak = -0.29
REM Flack = n/a
;