##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# 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 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. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# 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_global
_audit_creation_method 'form.cif (version 2.0)'
_journal_data_validation_number ?
_journal_date_recd_electronic 2011-02-09
_journal_date_accepted 2011-02-10
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2011
_journal_volume 67
_journal_issue 3
_journal_page_first o636
_journal_page_last o636
_journal_paper_category QO
_journal_coeditor_code JH2267
loop_
_publ_contact_author_name
_publ_contact_author_address
_publ_contact_author_email
'Prof. Islam Ullah Khan'
;
Materials Chemistry Laboratory,
Department of Chemistry,
GC University,
Lahore 54000,
Pakistan
;
'iuklodhi@yahoo.com'
'Kia, Reza'
;
X-ray Crystallography Lab.,
Plasma Physics Research Center,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
;
'zsrkk@yahoo.com, rkia@srbiau.ac.ir'
_publ_contact_author_fax ?
_publ_contact_author_phone ?
_publ_section_title
;\
3,3'-Dimethoxy-2,2'-[(4,5-dimethyl-o-phenylene)\
bis(nitrilomethanylylidene)]diphenol
;
loop_
_publ_author_name
_publ_author_address
'Sahraei, Atefeh'
;
Chemistry Department,
Payame Noor University,
Tehran 19395-4697,
I. R. of Iran
;
'Kargar, Hadi'
;
Chemistry Department,
Payame Noor University,
Tehran 19395-4697,
I. R. of Iran
;
'Kia, Reza'
;
X-ray Crystallography Lab.,
Plasma Physics Research Center,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
;
'Khan, Islam Ullah'
;
Materials Chemistry Laboratory,
Department of Chemistry,
GC University,
Lahore 54000,
Pakistan
;
_publ_section_synopsis .
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
3,3'-Dimethoxy-2,2'-[(4,5-dimethyl-o-
phenylene)bis(nitrilomethanylylidene)]diphenol
;
_chemical_name_common
;
;
_chemical_formula_moiety 'C24 H24 N2 O4'
_chemical_formula_sum 'C24 H24 N2 O4'
_chemical_formula_iupac 'C24 H24 N2 O4'
_chemical_formula_weight 404.45
_chemical_melting_point ?
_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 8.0311(2)
_cell_length_b 12.5836(3)
_cell_length_c 20.6174(5)
_cell_angle_alpha 86.9000(10)
_cell_angle_beta 82.5490(10)
_cell_angle_gamma 81.8060(10)
_cell_volume 2043.57(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 7158
_cell_measurement_theta_min 2.53
_cell_measurement_theta_max 23.98
_cell_measurement_temperature 296(2)
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.11
_exptl_crystal_density_diffrn 1.315
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 856
_exptl_absorpt_coefficient_mu 0.090
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min 0.9717
_exptl_absorpt_correction_T_max 0.9902
_exptl_special_details ?
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 36786
_diffrn_reflns_av_R_equivalents 0.0441
_diffrn_reflns_av_sigmaI/netI 0.0556
_diffrn_reflns_theta_min 1.64
_diffrn_reflns_theta_max 28.35
_diffrn_reflns_theta_full 28.35
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 27
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 10103
_reflns_number_gt 5848
_reflns_threshold_expression I>2\(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.1062
_refine_ls_R_factor_gt 0.0529
_refine_ls_wR_factor_gt 0.1211
_refine_ls_wR_factor_ref 0.1491
_refine_ls_goodness_of_fit_ref 1.009
_refine_ls_restrained_S_all 1.009
_refine_ls_number_reflns 10103
_refine_ls_number_parameters 553
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.3683P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.303
_refine_diff_density_min -0.202
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
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' 0.0000 0.0000
'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 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'APEX2 (Bruker, 2005)'
_computing_cell_refinement 'SAINT (Bruker, 2005)'
_computing_data_reduction 'SAINT (Bruker, 2005)'
_computing_structure_solution 'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.1615(2) 0.40459(12) 0.92569(7) 0.0655(4) Uani d . 1 . .
H H1 0.1569 0.3464 0.9453 0.098 Uiso calc R 1 . .
O O2A 0.4672(2) 0.20064(12) 0.87533(8) 0.0766(5) Uani d . 1 . .
H H2 0.4102 0.1825 0.9090 0.115 Uiso calc R 1 . .
O O3A 0.3431(2) 0.48135(11) 1.12519(7) 0.0643(4) Uani d . 1 . .
O O4A 0.4790(2) -0.16724(11) 0.83813(7) 0.0676(4) Uani d . 1 . .
O O5B 0.3083(2) 0.27459(10) 0.54537(7) 0.0582(4) Uani d . 1 . .
H H5 0.2627 0.3012 0.5138 0.087 Uiso calc R 1 . .
O O6B 0.36319(17) 0.09296(10) 0.44648(8) 0.0538(4) Uani d . 1 . .
H H6 0.3277 0.1533 0.4330 0.081 Uiso calc R 1 . .
O O7B 0.33691(17) 0.64232(9) 0.57086(6) 0.0472(3) Uani d . 1 . .
O O8B -0.15187(15) 0.02857(9) 0.37853(6) 0.0441(3) Uani d . 1 . .
N N1A 0.1970(2) 0.26121(12) 1.02084(7) 0.0459(4) Uani d . 1 . .
N N2A 0.3208(2) 0.07623(12) 0.95799(7) 0.0480(4) Uani d . 1 . .
N N3B 0.20177(18) 0.41821(11) 0.46432(7) 0.0368(3) Uani d . 1 . .
N N4B 0.15172(18) 0.24553(11) 0.39805(7) 0.0374(3) Uani d . 1 . .
C C1A 0.2120(3) 0.47308(15) 0.96424(10) 0.0488(5) Uani d . 1 . .
C C2A 0.2250(3) 0.57696(17) 0.94043(11) 0.0616(6) Uani d . 1 . .
H H2A 0.1960 0.5983 0.8990 0.074 Uiso calc R 1 . .
C C3A 0.2801(3) 0.64792(17) 0.97760(12) 0.0663(6) Uani d . 1 . .
H H3A 0.2897 0.7171 0.9606 0.080 Uiso calc R 1 . .
C C4A 0.3220(3) 0.62050(16) 1.03942(11) 0.0593(6) Uani d . 1 . .
H H4A 0.3601 0.6700 1.0639 0.071 Uiso calc R 1 . .
C C5A 0.3064(2) 0.51812(16) 1.06433(10) 0.0480(5) Uani d . 1 . .
C C6A 0.2518(2) 0.44164(15) 1.02743(9) 0.0434(4) Uani d . 1 . .
C C7A 0.2365(2) 0.33490(15) 1.05401(9) 0.0452(5) Uani d . 1 . .
H H7A 0.2562 0.3188 1.0971 0.054 Uiso calc R 1 . .
C C8A 0.1648(2) 0.16144(15) 1.05199(9) 0.0421(4) Uani d . 1 . .
C C9A 0.0701(3) 0.15609(17) 1.11315(9) 0.0509(5) Uani d . 1 . .
H H9A 0.0333 0.2193 1.1353 0.061 Uiso calc R 1 . .
C C10A 0.0286(3) 0.06034(18) 1.14232(10) 0.0518(5) Uani d . 1 . .
C C11A 0.0802(3) -0.03431(16) 1.10848(10) 0.0518(5) Uani d . 1 . .
C C12A 0.1752(3) -0.02903(16) 1.04781(10) 0.0525(5) Uani d . 1 . .
H H12A 0.2106 -0.0921 1.0254 0.063 Uiso calc R 1 . .
C C13A 0.2203(2) 0.06715(15) 1.01883(9) 0.0427(4) Uani d . 1 . .
C C14A 0.3726(2) -0.00173(15) 0.91988(9) 0.0456(5) Uani d . 1 . .
H H14A 0.3472 -0.0701 0.9328 0.055 Uiso calc R 1 . .
C C15A 0.4693(2) 0.01451(15) 0.85743(9) 0.0439(4) Uani d . 1 . .
C C16A 0.5221(3) -0.07042(16) 0.81420(9) 0.0490(5) Uani d . 1 . .
C C17A 0.6084(3) -0.05346(19) 0.75346(10) 0.0594(6) Uani d . 1 . .
H H17A 0.6423 -0.1100 0.7253 0.071 Uiso calc R 1 . .
C C18A 0.6442(3) 0.0486(2) 0.73471(10) 0.0639(6) Uani d . 1 . .
H H18A 0.7017 0.0601 0.6934 0.077 Uiso calc R 1 . .
C C19A 0.5979(3) 0.13263(19) 0.77483(11) 0.0650(6) Uani d . 1 . .
H H19A 0.6245 0.2004 0.7610 0.078 Uiso calc R 1 . .
C C20A 0.5104(3) 0.11693(16) 0.83664(10) 0.0522(5) Uani d . 1 . .
C C21A 0.4026(4) 0.5531(2) 1.16515(12) 0.0794(8) Uani d . 1 . .
H H21A 0.4231 0.5176 1.2063 0.119 Uiso calc R 1 . .
H H21B 0.3188 0.6151 1.1726 0.119 Uiso calc R 1 . .
H H21C 0.5060 0.5751 1.1435 0.119 Uiso calc R 1 . .
C C22A 0.5095(4) -0.25444(19) 0.79537(13) 0.0937(9) Uani d . 1 . .
H H22A 0.4697 -0.3166 0.8179 0.141 Uiso calc R 1 . .
H H22B 0.6289 -0.2700 0.7815 0.141 Uiso calc R 1 . .
H H22C 0.4505 -0.2357 0.7578 0.141 Uiso calc R 1 . .
C C23A -0.0699(3) 0.0594(2) 1.20956(11) 0.0736(7) Uani d . 1 . .
H H23A -0.1038 0.1319 1.2232 0.110 Uiso calc R 1 . .
H H23B 0.0001 0.0208 1.2399 0.110 Uiso calc R 1 . .
H H23C -0.1687 0.0250 1.2086 0.110 Uiso calc R 1 . .
C C24A 0.0333(3) -0.14094(18) 1.13633(12) 0.0742(7) Uani d . 1 . .
H H24A -0.0874 -0.1353 1.1472 0.111 Uiso calc R 1 . .
H H24B 0.0871 -0.1604 1.1750 0.111 Uiso calc R 1 . .
H H24C 0.0705 -0.1949 1.1045 0.111 Uiso calc R 1 . .
C C25B 0.3553(2) 0.35234(14) 0.57787(9) 0.0398(4) Uani d . 1 . .
C C26B 0.4361(3) 0.32414(15) 0.63297(10) 0.0504(5) Uani d . 1 . .
H H26A 0.4591 0.2524 0.6463 0.060 Uiso calc R 1 . .
C C27B 0.4814(3) 0.40265(16) 0.66741(10) 0.0533(5) Uani d . 1 . .
H H27A 0.5354 0.3833 0.7044 0.064 Uiso calc R 1 . .
C C28B 0.4495(2) 0.51037(15) 0.64902(9) 0.0460(5) Uani d . 1 . .
H H28A 0.4800 0.5625 0.6737 0.055 Uiso calc R 1 . .
C C29B 0.3723(2) 0.53911(13) 0.59388(8) 0.0361(4) Uani d . 1 . .
C C30B 0.3236(2) 0.46071(13) 0.55645(8) 0.0327(4) Uani d . 1 . .
C C31B 0.2480(2) 0.48966(13) 0.49754(8) 0.0347(4) Uani d . 1 . .
H H31A 0.2322 0.5613 0.4832 0.042 Uiso calc R 1 . .
C C32B 0.1357(2) 0.43933(13) 0.40431(8) 0.0327(4) Uani d . 1 . .
C C33B 0.0981(2) 0.54115(13) 0.37580(9) 0.0385(4) Uani d . 1 . .
H H33A 0.1166 0.6004 0.3976 0.046 Uiso calc R 1 . .
C C34B 0.0344(2) 0.55820(14) 0.31619(9) 0.0407(4) Uani d . 1 . .
C C35B 0.0057(2) 0.46919(15) 0.28374(9) 0.0428(4) Uani d . 1 . .
C C36B 0.0440(2) 0.36764(14) 0.31152(9) 0.0416(4) Uani d . 1 . .
H H36A 0.0268 0.3085 0.2893 0.050 Uiso calc R 1 . .
C C37B 0.1071(2) 0.35046(13) 0.37140(8) 0.0345(4) Uani d . 1 . .
C C38B 0.0596(2) 0.17277(13) 0.39149(8) 0.0349(4) Uani d . 1 . .
H H38A -0.0401 0.1925 0.3728 0.042 Uiso calc R 1 . .
C C39B 0.1025(2) 0.06190(12) 0.41158(8) 0.0327(4) Uani d . 1 . .
C C40B -0.0085(2) -0.01310(13) 0.40432(8) 0.0340(4) Uani d . 1 . .
C C41B 0.0316(2) -0.11995(14) 0.42275(9) 0.0421(4) Uani d . 1 . .
H H41A -0.0420 -0.1692 0.4185 0.051 Uiso calc R 1 . .
C C42B 0.1835(2) -0.15232(14) 0.44774(9) 0.0449(5) Uani d . 1 . .
H H42A 0.2108 -0.2243 0.4599 0.054 Uiso calc R 1 . .
C C43B 0.2948(2) -0.08251(14) 0.45517(9) 0.0421(4) Uani d . 1 . .
H H43A 0.3964 -0.1068 0.4717 0.050 Uiso calc R 1 . .
C C44B 0.2538(2) 0.02470(13) 0.43775(8) 0.0368(4) Uani d . 1 . .
C C45B 0.3907(3) 0.72410(15) 0.60485(11) 0.0535(5) Uani d . 1 . .
H H45A 0.3635 0.7924 0.5829 0.080 Uiso calc R 1 . .
H H45B 0.5110 0.7094 0.6058 0.080 Uiso calc R 1 . .
H H45C 0.3340 0.7258 0.6488 0.080 Uiso calc R 1 . .
C C46B -0.2703(3) -0.04164(16) 0.36976(11) 0.0553(5) Uani d . 1 . .
H H46A -0.3665 -0.0014 0.3524 0.083 Uiso calc R 1 . .
H H46B -0.3067 -0.0751 0.4111 0.083 Uiso calc R 1 . .
H H46C -0.2177 -0.0959 0.3398 0.083 Uiso calc R 1 . .
C C47B -0.0004(3) 0.67051(16) 0.28798(11) 0.0607(6) Uani d . 1 . .
H H47A 0.0333 0.7199 0.3160 0.091 Uiso calc R 1 . .
H H47B -0.1193 0.6881 0.2846 0.091 Uiso calc R 1 . .
H H47C 0.0626 0.6753 0.2453 0.091 Uiso calc R 1 . .
C C48B -0.0648(3) 0.48102(19) 0.21901(10) 0.0668(6) Uani d . 1 . .
H H48A -0.0799 0.4116 0.2054 0.100 Uiso calc R 1 . .
H H48B 0.0127 0.5126 0.1868 0.100 Uiso calc R 1 . .
H H48C -0.1720 0.5264 0.2236 0.100 Uiso calc R 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 0.0961(12) 0.0544(9) 0.0514(9) -0.0130(9) -0.0264(8) -0.0013(7)
O2A 0.1169(15) 0.0480(9) 0.0621(10) -0.0258(9) 0.0182(9) -0.0091(7)
O3A 0.0927(12) 0.0568(9) 0.0498(9) -0.0199(8) -0.0179(8) -0.0117(7)
O4A 0.0996(12) 0.0452(8) 0.0569(9) -0.0060(8) -0.0045(8) -0.0139(7)
O5B 0.0943(11) 0.0323(7) 0.0568(9) -0.0174(7) -0.0350(8) 0.0052(6)
O6B 0.0497(8) 0.0384(7) 0.0792(10) -0.0080(6) -0.0283(7) -0.0013(7)
O7B 0.0640(9) 0.0312(7) 0.0513(8) -0.0108(6) -0.0200(6) -0.0029(6)
O8B 0.0419(7) 0.0368(7) 0.0583(8) -0.0125(6) -0.0168(6) 0.0010(6)
N1A 0.0574(10) 0.0401(9) 0.0409(9) -0.0062(7) -0.0066(7) -0.0058(7)
N2A 0.0629(11) 0.0422(9) 0.0382(9) -0.0084(8) -0.0013(8) -0.0045(7)
N3B 0.0435(8) 0.0329(8) 0.0370(8) -0.0093(6) -0.0122(6) 0.0010(6)
N4B 0.0414(8) 0.0302(8) 0.0431(8) -0.0068(6) -0.0121(7) -0.0032(6)
C1A 0.0529(12) 0.0432(11) 0.0506(12) -0.0028(9) -0.0102(9) -0.0057(9)
C2A 0.0744(15) 0.0502(13) 0.0601(14) -0.0037(11) -0.0160(11) 0.0041(10)
C3A 0.0789(16) 0.0409(12) 0.0784(17) -0.0068(11) -0.0107(13) 0.0035(11)
C4A 0.0658(14) 0.0436(12) 0.0699(15) -0.0088(10) -0.0073(11) -0.0120(11)
C5A 0.0475(11) 0.0480(11) 0.0480(12) -0.0033(9) -0.0035(9) -0.0110(9)
C6A 0.0447(11) 0.0401(10) 0.0445(11) -0.0018(8) -0.0043(8) -0.0074(8)
C7A 0.0500(11) 0.0469(11) 0.0382(10) -0.0033(9) -0.0057(8) -0.0069(8)
C8A 0.0489(11) 0.0426(10) 0.0358(10) -0.0060(9) -0.0092(8) -0.0019(8)
C9A 0.0561(12) 0.0537(12) 0.0420(11) -0.0050(10) -0.0031(9) -0.0081(9)
C10A 0.0477(12) 0.0672(14) 0.0399(11) -0.0081(10) -0.0050(9) 0.0029(10)
C11A 0.0521(12) 0.0536(12) 0.0488(12) -0.0080(10) -0.0091(9) 0.0131(10)
C12A 0.0635(13) 0.0428(11) 0.0499(12) -0.0062(10) -0.0045(10) -0.0003(9)
C13A 0.0507(11) 0.0426(10) 0.0352(10) -0.0068(9) -0.0061(8) -0.0016(8)
C14A 0.0584(12) 0.0378(10) 0.0413(11) -0.0073(9) -0.0076(9) -0.0030(8)
C15A 0.0495(11) 0.0462(11) 0.0361(10) -0.0040(9) -0.0079(8) -0.0043(8)
C16A 0.0549(12) 0.0478(12) 0.0441(11) 0.0010(9) -0.0121(9) -0.0065(9)
C17A 0.0634(14) 0.0699(15) 0.0415(12) 0.0064(11) -0.0061(10) -0.0152(10)
C18A 0.0659(15) 0.0836(17) 0.0381(11) -0.0038(13) 0.0001(10) 0.0010(11)
C19A 0.0784(16) 0.0643(14) 0.0503(13) -0.0159(12) 0.0017(11) 0.0072(11)
C20A 0.0632(13) 0.0493(12) 0.0441(11) -0.0094(10) -0.0033(10) -0.0043(9)
C21A 0.108(2) 0.0736(17) 0.0654(16) -0.0224(15) -0.0234(14) -0.0259(13)
C22A 0.146(3) 0.0554(15) 0.0787(19) -0.0001(16) -0.0140(18) -0.0263(13)
C23A 0.0689(16) 0.0964(19) 0.0526(14) -0.0146(14) 0.0040(11) 0.0031(13)
C24A 0.0825(17) 0.0614(15) 0.0742(16) -0.0118(13) -0.0012(13) 0.0222(12)
C25B 0.0483(11) 0.0331(9) 0.0408(10) -0.0099(8) -0.0112(8) 0.0003(7)
C26B 0.0649(13) 0.0380(10) 0.0508(12) -0.0052(9) -0.0217(10) 0.0060(9)
C27B 0.0640(13) 0.0536(12) 0.0468(11) -0.0065(10) -0.0266(10) 0.0017(9)
C28B 0.0538(12) 0.0436(11) 0.0453(11) -0.0118(9) -0.0164(9) -0.0069(8)
C29B 0.0355(9) 0.0341(9) 0.0396(10) -0.0075(7) -0.0044(7) -0.0028(7)
C30B 0.0331(9) 0.0323(9) 0.0337(9) -0.0077(7) -0.0044(7) -0.0013(7)
C31B 0.0380(10) 0.0287(9) 0.0380(9) -0.0065(7) -0.0059(7) 0.0010(7)
C32B 0.0328(9) 0.0333(9) 0.0324(9) -0.0054(7) -0.0058(7) 0.0006(7)
C33B 0.0443(10) 0.0299(9) 0.0419(10) -0.0062(8) -0.0058(8) -0.0022(7)
C34B 0.0424(10) 0.0382(10) 0.0389(10) -0.0023(8) -0.0024(8) 0.0078(8)
C35B 0.0461(11) 0.0478(11) 0.0352(10) -0.0075(9) -0.0089(8) 0.0054(8)
C36B 0.0468(11) 0.0410(10) 0.0399(10) -0.0106(8) -0.0107(8) -0.0038(8)
C37B 0.0342(9) 0.0307(9) 0.0395(10) -0.0052(7) -0.0077(7) 0.0010(7)
C38B 0.0356(9) 0.0329(9) 0.0368(9) -0.0038(7) -0.0073(7) -0.0028(7)
C39B 0.0374(9) 0.0296(9) 0.0316(9) -0.0055(7) -0.0036(7) -0.0044(7)
C40B 0.0374(9) 0.0332(9) 0.0316(9) -0.0051(7) -0.0032(7) -0.0029(7)
C41B 0.0483(11) 0.0342(10) 0.0454(11) -0.0118(8) -0.0041(9) -0.0027(8)
C42B 0.0559(12) 0.0290(9) 0.0481(11) -0.0021(9) -0.0056(9) 0.0023(8)
C43B 0.0430(10) 0.0381(10) 0.0441(10) 0.0017(8) -0.0100(8) 0.0003(8)
C44B 0.0403(10) 0.0332(9) 0.0387(10) -0.0065(8) -0.0083(8) -0.0046(7)
C45B 0.0562(13) 0.0355(10) 0.0734(14) -0.0096(9) -0.0175(11) -0.0115(9)
C46B 0.0483(12) 0.0474(12) 0.0765(15) -0.0180(10) -0.0198(10) 0.0012(10)
C47B 0.0795(16) 0.0448(12) 0.0546(13) 0.0001(11) -0.0120(11) 0.0138(10)
C48B 0.0860(17) 0.0725(15) 0.0456(12) -0.0111(13) -0.0266(12) 0.0077(11)
_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 C1A . 1.340(2) ?
O1A H1 . 0.8200 ?
O2A C20A . 1.335(2) ?
O2A H2 . 0.8200 ?
O3A C5A . 1.367(2) ?
O3A C21A . 1.424(2) ?
O4A C16A . 1.363(2) ?
O4A C22A . 1.419(2) ?
O5B C25B . 1.338(2) ?
O5B H5 . 0.8200 ?
O6B C44B . 1.347(2) ?
O6B H6 . 0.8200 ?
O7B C29B . 1.362(2) ?
O7B C45B . 1.421(2) ?
O8B C40B . 1.356(2) ?
O8B C46B . 1.421(2) ?
N1A C7A . 1.279(2) ?
N1A C8A . 1.420(2) ?
N2A C14A . 1.279(2) ?
N2A C13A . 1.409(2) ?
N3B C31B . 1.282(2) ?
N3B C32B . 1.406(2) ?
N4B C38B . 1.279(2) ?
N4B C37B . 1.418(2) ?
C1A C2A . 1.384(3) ?
C1A C6A . 1.404(3) ?
C2A C3A . 1.362(3) ?
C2A H2A . 0.9300 ?
C3A C4A . 1.374(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.377(3) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.408(2) ?
C6A C7A . 1.439(3) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.389(3) ?
C8A C13A . 1.390(2) ?
C9A C10A . 1.382(3) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.397(3) ?
C10A C23A . 1.505(3) ?
C11A C12A . 1.382(3) ?
C11A C24A . 1.509(3) ?
C12A C13A . 1.394(3) ?
C12A H12A . 0.9300 ?
C14A C15A . 1.435(3) ?
C14A H14A . 0.9300 ?
C15A C20A . 1.407(3) ?
C15A C16A . 1.411(3) ?
C16A C17A . 1.372(3) ?
C17A C18A . 1.379(3) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.358(3) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.392(3) ?
C19A H19A . 0.9300 ?
C21A H21A . 0.9600 ?
C21A H21B . 0.9600 ?
C21A H21C . 0.9600 ?
C22A H22A . 0.9600 ?
C22A H22B . 0.9600 ?
C22A H22C . 0.9600 ?
C23A H23A . 0.9600 ?
C23A H23B . 0.9600 ?
C23A H23C . 0.9600 ?
C24A H24A . 0.9600 ?
C24A H24B . 0.9600 ?
C24A H24C . 0.9600 ?
C25B C26B . 1.385(3) ?
C25B C30B . 1.409(2) ?
C26B C27B . 1.363(3) ?
C26B H26A . 0.9300 ?
C27B C28B . 1.385(3) ?
C27B H27A . 0.9300 ?
C28B C29B . 1.372(2) ?
C28B H28A . 0.9300 ?
C29B C30B . 1.411(2) ?
C30B C31B . 1.434(2) ?
C31B H31A . 0.9300 ?
C32B C33B . 1.390(2) ?
C32B C37B . 1.400(2) ?
C33B C34B . 1.386(2) ?
C33B H33A . 0.9300 ?
C34B C35B . 1.396(2) ?
C34B C47B . 1.501(2) ?
C35B C36B . 1.382(2) ?
C35B C48B . 1.508(3) ?
C36B C37B . 1.389(2) ?
C36B H36A . 0.9300 ?
C38B C39B . 1.440(2) ?
C38B H38A . 0.9300 ?
C39B C44B . 1.403(2) ?
C39B C40B . 1.414(2) ?
C40B C41B . 1.382(2) ?
C41B C42B . 1.385(3) ?
C41B H41A . 0.9300 ?
C42B C43B . 1.367(3) ?
C42B H42A . 0.9300 ?
C43B C44B . 1.382(2) ?
C43B H43A . 0.9300 ?
C45B H45A . 0.9600 ?
C45B H45B . 0.9600 ?
C45B H45C . 0.9600 ?
C46B H46A . 0.9600 ?
C46B H46B . 0.9600 ?
C46B H46C . 0.9600 ?
C47B H47A . 0.9600 ?
C47B H47B . 0.9600 ?
C47B H47C . 0.9600 ?
C48B H48A . 0.9600 ?
C48B H48B . 0.9600 ?
C48B H48C . 0.9600 ?
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
C1A O1A H1 . . 109.5 ?
C20A O2A H2 . . 109.5 ?
C5A O3A C21A . . 117.95(17) ?
C16A O4A C22A . . 118.15(18) ?
C25B O5B H5 . . 109.5 ?
C44B O6B H6 . . 109.5 ?
C29B O7B C45B . . 117.36(14) ?
C40B O8B C46B . . 118.32(14) ?
C7A N1A C8A . . 119.99(16) ?
C14A N2A C13A . . 124.29(16) ?
C31B N3B C32B . . 124.33(14) ?
C38B N4B C37B . . 119.21(14) ?
O1A C1A C2A . . 118.50(18) ?
O1A C1A C6A . . 121.57(18) ?
C2A C1A C6A . . 119.93(18) ?
C3A C2A C1A . . 120.1(2) ?
C3A C2A H2A . . 120.0 ?
C1A C2A H2A . . 120.0 ?
C2A C3A C4A . . 122.0(2) ?
C2A C3A H3A . . 119.0 ?
C4A C3A H3A . . 119.0 ?
C3A C4A C5A . . 118.6(2) ?
C3A C4A H4A . . 120.7 ?
C5A C4A H4A . . 120.7 ?
O3A C5A C4A . . 124.14(18) ?
O3A C5A C6A . . 114.44(17) ?
C4A C5A C6A . . 121.42(19) ?
C1A C6A C5A . . 117.95(18) ?
C1A C6A C7A . . 121.23(17) ?
C5A C6A C7A . . 120.82(17) ?
N1A C7A C6A . . 122.80(17) ?
N1A C7A H7A . . 118.6 ?
C6A C7A H7A . . 118.6 ?
C9A C8A C13A . . 118.96(17) ?
C9A C8A N1A . . 121.67(17) ?
C13A C8A N1A . . 119.25(16) ?
C10A C9A C8A . . 122.42(18) ?
C10A C9A H9A . . 118.8 ?
C8A C9A H9A . . 118.8 ?
C9A C10A C11A . . 118.86(18) ?
C9A C10A C23A . . 119.9(2) ?
C11A C10A C23A . . 121.3(2) ?
C12A C11A C10A . . 118.68(18) ?
C12A C11A C24A . . 119.7(2) ?
C10A C11A C24A . . 121.60(19) ?
C11A C12A C13A . . 122.57(19) ?
C11A C12A H12A . . 118.7 ?
C13A C12A H12A . . 118.7 ?
C8A C13A C12A . . 118.48(17) ?
C8A C13A N2A . . 116.84(16) ?
C12A C13A N2A . . 124.67(17) ?
N2A C14A C15A . . 121.13(18) ?
N2A C14A H14A . . 119.4 ?
C15A C14A H14A . . 119.4 ?
C20A C15A C16A . . 117.82(18) ?
C20A C15A C14A . . 120.72(17) ?
C16A C15A C14A . . 121.43(18) ?
O4A C16A C17A . . 124.52(18) ?
O4A C16A C15A . . 114.31(17) ?
C17A C16A C15A . . 121.2(2) ?
C16A C17A C18A . . 119.1(2) ?
C16A C17A H17A . . 120.5 ?
C18A C17A H17A . . 120.5 ?
C19A C18A C17A . . 122.0(2) ?
C19A C18A H18A . . 119.0 ?
C17A C18A H18A . . 119.0 ?
C18A C19A C20A . . 119.8(2) ?
C18A C19A H19A . . 120.1 ?
C20A C19A H19A . . 120.1 ?
O2A C20A C19A . . 118.66(19) ?
O2A C20A C15A . . 121.15(18) ?
C19A C20A C15A . . 120.19(19) ?
O3A C21A H21A . . 109.5 ?
O3A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
O3A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
O4A C22A H22A . . 109.5 ?
O4A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
O4A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C10A C23A H23A . . 109.5 ?
C10A C23A H23B . . 109.5 ?
H23A C23A H23B . . 109.5 ?
C10A C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C11A C24A H24A . . 109.5 ?
C11A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C11A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
O5B C25B C26B . . 118.66(16) ?
O5B C25B C30B . . 120.71(15) ?
C26B C25B C30B . . 120.62(16) ?
C27B C26B C25B . . 119.35(17) ?
C27B C26B H26A . . 120.3 ?
C25B C26B H26A . . 120.3 ?
C26B C27B C28B . . 122.03(17) ?
C26B C27B H27A . . 119.0 ?
C28B C27B H27A . . 119.0 ?
C29B C28B C27B . . 119.13(17) ?
C29B C28B H28A . . 120.4 ?
C27B C28B H28A . . 120.4 ?
O7B C29B C28B . . 124.06(15) ?
O7B C29B C30B . . 115.01(14) ?
C28B C29B C30B . . 120.93(16) ?
C25B C30B C29B . . 117.91(15) ?
C25B C30B C31B . . 120.75(14) ?
C29B C30B C31B . . 121.33(15) ?
N3B C31B C30B . . 120.99(15) ?
N3B C31B H31A . . 119.5 ?
C30B C31B H31A . . 119.5 ?
C33B C32B C37B . . 118.43(15) ?
C33B C32B N3B . . 124.74(15) ?
C37B C32B N3B . . 116.83(14) ?
C34B C33B C32B . . 122.80(16) ?
C34B C33B H33A . . 118.6 ?
C32B C33B H33A . . 118.6 ?
C33B C34B C35B . . 118.45(16) ?
C33B C34B C47B . . 119.72(17) ?
C35B C34B C47B . . 121.83(17) ?
C36B C35B C34B . . 119.09(16) ?
C36B C35B C48B . . 119.22(17) ?
C34B C35B C48B . . 121.70(17) ?
C35B C36B C37B . . 122.52(16) ?
C35B C36B H36A . . 118.7 ?
C37B C36B H36A . . 118.7 ?
C36B C37B C32B . . 118.70(15) ?
C36B C37B N4B . . 121.79(15) ?
C32B C37B N4B . . 119.42(14) ?
N4B C38B C39B . . 123.34(16) ?
N4B C38B H38A . . 118.3 ?
C39B C38B H38A . . 118.3 ?
C44B C39B C40B . . 118.17(15) ?
C44B C39B C38B . . 121.95(15) ?
C40B C39B C38B . . 119.87(15) ?
O8B C40B C41B . . 124.56(15) ?
O8B C40B C39B . . 114.87(14) ?
C41B C40B C39B . . 120.57(16) ?
C40B C41B C42B . . 118.74(16) ?
C40B C41B H41A . . 120.6 ?
C42B C41B H41A . . 120.6 ?
C43B C42B C41B . . 122.51(16) ?
C43B C42B H42A . . 118.7 ?
C41B C42B H42A . . 118.7 ?
C42B C43B C44B . . 118.90(17) ?
C42B C43B H43A . . 120.6 ?
C44B C43B H43A . . 120.6 ?
O6B C44B C43B . . 118.27(16) ?
O6B C44B C39B . . 120.63(15) ?
C43B C44B C39B . . 121.10(16) ?
O7B C45B H45A . . 109.5 ?
O7B C45B H45B . . 109.5 ?
H45A C45B H45B . . 109.5 ?
O7B C45B H45C . . 109.5 ?
H45A C45B H45C . . 109.5 ?
H45B C45B H45C . . 109.5 ?
O8B C46B H46A . . 109.5 ?
O8B C46B H46B . . 109.5 ?
H46A C46B H46B . . 109.5 ?
O8B C46B H46C . . 109.5 ?
H46A C46B H46C . . 109.5 ?
H46B C46B H46C . . 109.5 ?
C34B C47B H47A . . 109.5 ?
C34B C47B H47B . . 109.5 ?
H47A C47B H47B . . 109.5 ?
C34B C47B H47C . . 109.5 ?
H47A C47B H47C . . 109.5 ?
H47B C47B H47C . . 109.5 ?
C35B C48B H48A . . 109.5 ?
C35B C48B H48B . . 109.5 ?
H48A C48B H48B . . 109.5 ?
C35B C48B H48C . . 109.5 ?
H48A C48B H48C . . 109.5 ?
H48B C48B H48C . . 109.5 ?
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 C1A C2A C3A . . . . -178.3(2) ?
C6A C1A C2A C3A . . . . 1.6(3) ?
C1A C2A C3A C4A . . . . -1.0(4) ?
C2A C3A C4A C5A . . . . -0.4(4) ?
C21A O3A C5A C4A . . . . -0.6(3) ?
C21A O3A C5A C6A . . . . 178.73(19) ?
C3A C4A C5A O3A . . . . -179.6(2) ?
C3A C4A C5A C6A . . . . 1.1(3) ?
O1A C1A C6A C5A . . . . 179.01(18) ?
C2A C1A C6A C5A . . . . -0.9(3) ?
O1A C1A C6A C7A . . . . -1.3(3) ?
C2A C1A C6A C7A . . . . 178.80(19) ?
O3A C5A C6A C1A . . . . -179.84(17) ?
C4A C5A C6A C1A . . . . -0.5(3) ?
O3A C5A C6A C7A . . . . 0.5(3) ?
C4A C5A C6A C7A . . . . 179.84(18) ?
C8A N1A C7A C6A . . . . -172.74(17) ?
C1A C6A C7A N1A . . . . 4.6(3) ?
C5A C6A C7A N1A . . . . -175.78(18) ?
C7A N1A C8A C9A . . . . 42.5(3) ?
C7A N1A C8A C13A . . . . -141.64(18) ?
C13A C8A C9A C10A . . . . -0.1(3) ?
N1A C8A C9A C10A . . . . 175.80(18) ?
C8A C9A C10A C11A . . . . -1.5(3) ?
C8A C9A C10A C23A . . . . 178.14(19) ?
C9A C10A C11A C12A . . . . 1.8(3) ?
C23A C10A C11A C12A . . . . -177.8(2) ?
C9A C10A C11A C24A . . . . -177.59(19) ?
C23A C10A C11A C24A . . . . 2.7(3) ?
C10A C11A C12A C13A . . . . -0.6(3) ?
C24A C11A C12A C13A . . . . 178.85(19) ?
C9A C8A C13A C12A . . . . 1.4(3) ?
N1A C8A C13A C12A . . . . -174.64(17) ?
C9A C8A C13A N2A . . . . -177.88(17) ?
N1A C8A C13A N2A . . . . 6.1(3) ?
C11A C12A C13A C8A . . . . -1.0(3) ?
C11A C12A C13A N2A . . . . 178.15(19) ?
C14A N2A C13A C8A . . . . -175.51(18) ?
C14A N2A C13A C12A . . . . 5.3(3) ?
C13A N2A C14A C15A . . . . 177.59(17) ?
N2A C14A C15A C20A . . . . 0.3(3) ?
N2A C14A C15A C16A . . . . -177.86(18) ?
C22A O4A C16A C17A . . . . -6.7(3) ?
C22A O4A C16A C15A . . . . 172.9(2) ?
C20A C15A C16A O4A . . . . 179.36(17) ?
C14A C15A C16A O4A . . . . -2.4(3) ?
C20A C15A C16A C17A . . . . -1.0(3) ?
C14A C15A C16A C17A . . . . 177.26(18) ?
O4A C16A C17A C18A . . . . 179.79(19) ?
C15A C16A C17A C18A . . . . 0.2(3) ?
C16A C17A C18A C19A . . . . 0.6(3) ?
C17A C18A C19A C20A . . . . -0.5(4) ?
C18A C19A C20A O2A . . . . 179.6(2) ?
C18A C19A C20A C15A . . . . -0.3(3) ?
C16A C15A C20A O2A . . . . -178.89(19) ?
C14A C15A C20A O2A . . . . 2.9(3) ?
C16A C15A C20A C19A . . . . 1.1(3) ?
C14A C15A C20A C19A . . . . -177.19(19) ?
O5B C25B C26B C27B . . . . -178.60(19) ?
C30B C25B C26B C27B . . . . 1.6(3) ?
C25B C26B C27B C28B . . . . -0.1(3) ?
C26B C27B C28B C29B . . . . -1.0(3) ?
C45B O7B C29B C28B . . . . 2.9(3) ?
C45B O7B C29B C30B . . . . -176.97(15) ?
C27B C28B C29B O7B . . . . -179.11(18) ?
C27B C28B C29B C30B . . . . 0.7(3) ?
O5B C25B C30B C29B . . . . 178.35(16) ?
C26B C25B C30B C29B . . . . -1.8(3) ?
O5B C25B C30B C31B . . . . -3.1(3) ?
C26B C25B C30B C31B . . . . 176.74(18) ?
O7B C29B C30B C25B . . . . -179.49(15) ?
C28B C29B C30B C25B . . . . 0.6(3) ?
O7B C29B C30B C31B . . . . 2.0(2) ?
C28B C29B C30B C31B . . . . -177.89(17) ?
C32B N3B C31B C30B . . . . -176.26(15) ?
C25B C30B C31B N3B . . . . 2.6(3) ?
C29B C30B C31B N3B . . . . -178.94(16) ?
C31B N3B C32B C33B . . . . -5.8(3) ?
C31B N3B C32B C37B . . . . 173.94(16) ?
C37B C32B C33B C34B . . . . -0.2(3) ?
N3B C32B C33B C34B . . . . 179.44(17) ?
C32B C33B C34B C35B . . . . 0.4(3) ?
C32B C33B C34B C47B . . . . -179.00(18) ?
C33B C34B C35B C36B . . . . -0.9(3) ?
C47B C34B C35B C36B . . . . 178.50(18) ?
C33B C34B C35B C48B . . . . 179.47(19) ?
C47B C34B C35B C48B . . . . -1.1(3) ?
C34B C35B C36B C37B . . . . 1.3(3) ?
C48B C35B C36B C37B . . . . -179.09(19) ?
C35B C36B C37B C32B . . . . -1.1(3) ?
C35B C36B C37B N4B . . . . -177.56(17) ?
C33B C32B C37B C36B . . . . 0.6(2) ?
N3B C32B C37B C36B . . . . -179.15(16) ?
C33B C32B C37B N4B . . . . 177.10(15) ?
N3B C32B C37B N4B . . . . -2.6(2) ?
C38B N4B C37B C36B . . . . -38.6(2) ?
C38B N4B C37B C32B . . . . 145.00(16) ?
C37B N4B C38B C39B . . . . 174.28(15) ?
N4B C38B C39B C44B . . . . -2.6(3) ?
N4B C38B C39B C40B . . . . 178.22(16) ?
C46B O8B C40B C41B . . . . 0.2(2) ?
C46B O8B C40B C39B . . . . -179.90(16) ?
C44B C39B C40B O8B . . . . -179.79(14) ?
C38B C39B C40B O8B . . . . -0.6(2) ?
C44B C39B C40B C41B . . . . 0.1(2) ?
C38B C39B C40B C41B . . . . 179.35(15) ?
O8B C40B C41B C42B . . . . 179.19(16) ?
C39B C40B C41B C42B . . . . -0.7(3) ?
C40B C41B C42B C43B . . . . 0.3(3) ?
C41B C42B C43B C44B . . . . 0.7(3) ?
C42B C43B C44B O6B . . . . 178.77(17) ?
C42B C43B C44B C39B . . . . -1.3(3) ?
C40B C39B C44B O6B . . . . -179.17(16) ?
C38B C39B C44B O6B . . . . 1.6(3) ?
C40B C39B C44B C43B . . . . 0.9(2) ?
C38B C39B C44B C43B . . . . -178.31(16) ?
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
_geom_hbond_publ_flag
O1A H1 N1A . 0.82 1.88 2.608(2) 147 y
O2A H2 N2A . 0.82 1.81 2.541(2) 148 y
O5B H5 N3B . 0.82 1.79 2.529(2) 149 y
O6B H6 N4B . 0.82 1.89 2.621(2) 148 y