#------------------------------------------------------------------------------
#$Date: 2018-01-16 04:34:49 +0200 (Tue, 16 Jan 2018) $
#$Revision: 205237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7229986
loop_
_publ_author_name
'Dankhoff, Katja'
'Weber, Birgit'
_publ_section_title
;
 Novel Cu(II) complexes with NNO-Schiff base-like ligands -- structures
 and magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE02007D
_journal_year                    2018
_chemical_formula_moiety         'C18 H18 N2 O3'
_chemical_formula_sum            'C18 H18 N2 O3'
_chemical_formula_weight         310.34
_chemical_name_common            HL30f
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-27
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                71.808(7)
_cell_angle_beta                 79.534(7)
_cell_angle_gamma                77.545(7)
_cell_formula_units_Z            2
_cell_length_a                   5.5863(5)
_cell_length_b                   11.6567(11)
_cell_length_c                   13.2094(12)
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      1.64
_cell_volume                     791.86(13)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6984
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_min         1.866
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2285
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02007d2.cif
_cod_data_source_block           cl068
_cod_database_code               7229986
_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.
;
_shelx_res_file
;

    shelx.res created by SHELXL-2014/7


TITL cl068 in P -1
CELL  0.71069   5.5863  11.6567  13.2094   71.808   79.534   77.545
ZERR     2.00   0.0005   0.0011   0.0012    0.007    0.007    0.007
LATT   1
SFAC  C    H    N    O
UNIT  36 36 4 6
MERG   2
EQIV $1 -x-1, -y+1, -z+1
HTAB C1 N1_$1
HTAB C2 O2_$1
HTAB N2 O1
EQIV $2 -x, -y, -z+1
HTAB N2 O1_$2
FMAP   2
PLAN   10
ACTA
HTAB    2.00000
BOND   $H
CONF
LIST   4
L.S.  20
TEMP  -140.00
WGHT    0.077900
FVAR       0.99256
C1    1    0.152046    0.925456    1.120450    11.00000    0.03342    0.02438 =
         0.04384   -0.01194   -0.00922    0.00002
AFIX  43
H1    2   -0.008228    0.970187    1.107248    11.00000   -1.20000
AFIX   0
C2    1    0.226667    0.908991    1.219017    11.00000    0.04999    0.02921 =
         0.03842   -0.01705   -0.00567   -0.00059
AFIX  43
H2B   2    0.119396    0.940454    1.272319    11.00000   -1.20000
AFIX   0
C3    1    0.459753    0.846013    1.237994    11.00000    0.05769    0.03628 =
         0.03343   -0.01604   -0.01843   -0.00180
AFIX  43
H3    2    0.518139    0.834533    1.304270    11.00000   -1.20000
AFIX   0
C4    1    0.608565    0.799414    1.158578    11.00000    0.03701    0.02848 =
         0.03638   -0.01099   -0.01774   -0.00157
AFIX  43
H4    2    0.769939    0.754926    1.169807    11.00000   -1.20000
AFIX   0
C5    1    0.517339    0.819014    1.062809    11.00000    0.02930    0.01947 =
         0.02792   -0.00614   -0.00820   -0.00675
C6    1    0.672997    0.770425    0.973366    11.00000    0.03123    0.02853 =
         0.03044   -0.00926   -0.00609   -0.00797
AFIX  23
H6A   2    0.737106    0.838947    0.916623    11.00000   -1.20000
H6B   2    0.816285    0.710229    1.002240    11.00000   -1.20000
AFIX   0
C7    1    0.418256    0.771519    0.842454    11.00000    0.03074    0.02167 =
         0.02407   -0.00685   -0.00163   -0.00423
AFIX  43
H7    2    0.434123    0.855217    0.811278    11.00000   -1.20000
AFIX   0
C8    1    0.274697    0.725524    0.793535    11.00000    0.02824    0.02399 =
         0.02246   -0.00829   -0.00253   -0.00375
C9    1    0.243536    0.598907    0.834239    11.00000    0.02510    0.02476 =
         0.01898   -0.00822   -0.00155   -0.00251
C10   1    0.139055    0.537716    0.771684    11.00000    0.02589    0.02017 =
         0.02058   -0.00451   -0.00697   -0.00047
C11   1   -0.065939    0.482770    0.818348    11.00000    0.02605    0.02490 =
         0.02439   -0.00618   -0.00385   -0.00102
AFIX  43
H11   2   -0.142105    0.486760    0.887860    11.00000   -1.20000
AFIX   0
C12   1   -0.160202    0.421860    0.763605    11.00000    0.02706    0.02651 =
         0.03156   -0.00352   -0.00948   -0.00473
AFIX  43
H12   2   -0.305048    0.387159    0.794349    11.00000   -1.20000
AFIX   0
C13   1   -0.042906    0.411541    0.663782    11.00000    0.03907    0.02813 =
         0.02980   -0.00876   -0.01668   -0.00339
AFIX  43
H13   2   -0.106170    0.368761    0.626830    11.00000   -1.20000
AFIX   0
C14   1    0.164684    0.463288    0.618595    11.00000    0.03698    0.03387 =
         0.02270   -0.01234   -0.00638   -0.00348
AFIX  43
H14   2    0.246366    0.454748    0.551035    11.00000   -1.20000
AFIX   0
C15   1    0.255289    0.527709    0.670929    11.00000    0.03001    0.02860 =
         0.02060   -0.00554   -0.00343   -0.00580
AFIX  43
H15   2    0.396248    0.565103    0.638496    11.00000   -1.20000
AFIX   0
C16   1    0.159654    0.816509    0.703211    11.00000    0.02997    0.02441 =
         0.02347   -0.00805   -0.00296   -0.00090
C17   1   -0.134146    0.860285    0.580226    11.00000    0.05301    0.03094 =
         0.04511    0.00194   -0.02773   -0.00507
AFIX  23
H17A  2   -0.006262    0.898233    0.525296    11.00000   -1.20000
H17B  2   -0.259938    0.926413    0.599849    11.00000   -1.20000
AFIX   0
C18   1   -0.250835    0.785169    0.537195    11.00000    0.05806    0.04341 =
         0.03928   -0.01336   -0.01655    0.00070
AFIX 133
H18A  2   -0.126940    0.717060    0.522147    11.00000   -1.50000
H18B  2   -0.317772    0.836194    0.470794    11.00000   -1.50000
H18C  2   -0.384781    0.752694    0.590253    11.00000   -1.50000
AFIX   0
N1    3    0.292909    0.881912    1.042410    11.00000    0.03266    0.02419 =
         0.03177   -0.00790   -0.01180   -0.00125
N2    3    0.534141    0.712547    0.926663    11.00000    0.03594    0.02167 =
         0.02453   -0.00777   -0.00575   -0.00746
AFIX  43
H2A   2    0.527170    0.634227    0.956116    11.00000   -1.20000
AFIX   0
O1    4    0.312950    0.533012    0.921551    11.00000    0.03896    0.02612 =
         0.02139   -0.00459   -0.00845   -0.00728
O2    4    0.215896    0.917126    0.659463    11.00000    0.04447    0.02214 =
         0.03342   -0.00211   -0.01128   -0.00514
O3    4   -0.022958    0.780035    0.674551    11.00000    0.04069    0.02826 =
         0.04058    0.00295   -0.01941   -0.00839
HKLF    4

REM  cl068 in P -1
REM R1 =  0.0512 for    2285 Fo > 4sig(Fo)  and  0.0841 for all    3448 data
REM    208 parameters refined using      0 restraints

END

WGHT      0.0779      0.0000

REM Instructions for potential hydrogen bonds
EQIV $3 -x, -y+2, -z+2
HTAB C1 N1_$3
HTAB C2 O2_$3
HTAB N2 O1
EQIV $4 -x+1, -y+1, -z+2
HTAB N2 O1_$4

REM Highest difference peak  0.397,  deepest hole -0.214,  1-sigma level  0.053
Q1    1  -0.0794  0.7971  0.5147  11.00000  0.05    0.40
Q2    1   0.1251  0.5210  0.9327  11.00000  0.05    0.25
Q3    1   0.4920  0.8157  0.6993  11.00000  0.05    0.24
Q4    1   0.2162  0.5139  0.7358  11.00000  0.05    0.24
Q5    1  -0.2239  0.8161  0.6993  11.00000  0.05    0.22
Q6    1  -0.1603  0.9403  0.5774  11.00000  0.05    0.22
Q7    1  -0.3218  0.7860  0.6751  11.00000  0.05    0.22
Q8    1   0.2495  0.7612  0.7399  11.00000  0.05    0.22
Q9    1  -0.1108  0.8812  1.0416  11.00000  0.05    0.21
Q10   1  -0.1371  0.5225  0.9187  11.00000  0.05    0.21
;
_shelx_res_checksum              71838
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.1520(4) 0.92546(19) 1.12045(18) 0.0335(5) Uani 1 1 d . .
H1 H -0.0082 0.9702 1.1072 0.040 Uiso 1 1 calc R U
C2 C 0.2267(4) 0.9090(2) 1.21902(19) 0.0384(5) Uani 1 1 d . .
H2B H 0.1194 0.9405 1.2723 0.046 Uiso 1 1 calc R U
C3 C 0.4598(5) 0.8460(2) 1.23799(19) 0.0403(5) Uani 1 1 d . .
H3 H 0.5181 0.8345 1.3043 0.048 Uiso 1 1 calc R U
C4 C 0.6086(4) 0.79941(19) 1.15858(18) 0.0324(5) Uani 1 1 d . .
H4 H 0.7699 0.7549 1.1698 0.039 Uiso 1 1 calc R U
C5 C 0.5173(3) 0.81901(17) 1.06281(15) 0.0247(4) Uani 1 1 d . .
C6 C 0.6730(4) 0.77043(19) 0.97337(16) 0.0291(4) Uani 1 1 d . .
H6A H 0.7371 0.8389 0.9166 0.035 Uiso 1 1 calc R U
H6B H 0.8163 0.7102 1.0022 0.035 Uiso 1 1 calc R U
C7 C 0.4183(3) 0.77152(17) 0.84245(15) 0.0257(4) Uani 1 1 d . .
H7 H 0.4341 0.8552 0.8113 0.031 Uiso 1 1 calc R U
C8 C 0.2747(3) 0.72552(17) 0.79353(15) 0.0247(4) Uani 1 1 d . .
C9 C 0.2435(3) 0.59891(17) 0.83424(14) 0.0229(4) Uani 1 1 d . .
C10 C 0.1391(3) 0.53772(16) 0.77168(14) 0.0225(4) Uani 1 1 d . .
C11 C -0.0659(3) 0.48277(17) 0.81835(15) 0.0257(4) Uani 1 1 d . .
H11 H -0.1421 0.4868 0.8879 0.031 Uiso 1 1 calc R U
C12 C -0.1602(4) 0.42186(18) 0.76361(17) 0.0287(4) Uani 1 1 d . .
H12 H -0.3050 0.3872 0.7943 0.034 Uiso 1 1 calc R U
C13 C -0.0429(4) 0.41154(19) 0.66378(17) 0.0309(4) Uani 1 1 d . .
H13 H -0.1062 0.3688 0.6268 0.037 Uiso 1 1 calc R U
C14 C 0.1647(4) 0.46329(19) 0.61860(16) 0.0302(4) Uani 1 1 d . .
H14 H 0.2464 0.4547 0.5510 0.036 Uiso 1 1 calc R U
C15 C 0.2553(4) 0.52771(18) 0.67093(15) 0.0266(4) Uani 1 1 d . .
H15 H 0.3962 0.5651 0.6385 0.032 Uiso 1 1 calc R U
C16 C 0.1597(4) 0.81651(17) 0.70321(15) 0.0263(4) Uani 1 1 d . .
C17 C -0.1341(5) 0.8603(2) 0.5802(2) 0.0435(6) Uani 1 1 d . .
H17A H -0.0063 0.8982 0.5253 0.052 Uiso 1 1 calc R U
H17B H -0.2599 0.9264 0.5998 0.052 Uiso 1 1 calc R U
C18 C -0.2508(5) 0.7852(2) 0.5372(2) 0.0466(6) Uani 1 1 d . .
H18A H -0.1269 0.7171 0.5221 0.070 Uiso 1 1 calc R U
H18B H -0.3178 0.8362 0.4708 0.070 Uiso 1 1 calc R U
H18C H -0.3848 0.7527 0.5903 0.070 Uiso 1 1 calc R U
N1 N 0.2929(3) 0.88191(15) 1.04241(14) 0.0291(4) Uani 1 1 d . .
N2 N 0.5341(3) 0.71255(15) 0.92666(13) 0.0264(4) Uani 1 1 d . .
H2A H 0.5272 0.6342 0.9561 0.032 Uiso 1 1 calc R U
O1 O 0.3130(3) 0.53301(12) 0.92155(11) 0.0284(3) Uani 1 1 d . .
O2 O 0.2159(3) 0.91713(13) 0.65946(12) 0.0339(4) Uani 1 1 d . .
O3 O -0.0230(3) 0.78003(13) 0.67455(13) 0.0372(4) Uani 1 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0334(11) 0.0244(10) 0.0438(12) -0.0119(9) -0.0092(9) 0.0000(8)
C2 0.0500(13) 0.0292(11) 0.0384(12) -0.0170(9) -0.0057(9) -0.0006(10)
C3 0.0577(15) 0.0363(12) 0.0334(11) -0.0160(10) -0.0184(10) -0.0018(10)
C4 0.0370(11) 0.0285(10) 0.0364(11) -0.0110(9) -0.0177(8) -0.0016(8)
C5 0.0293(10) 0.0195(8) 0.0279(10) -0.0061(7) -0.0082(7) -0.0068(7)
C6 0.0312(10) 0.0285(10) 0.0304(10) -0.0093(8) -0.0061(8) -0.0080(8)
C7 0.0307(10) 0.0217(9) 0.0241(9) -0.0069(7) -0.0016(7) -0.0042(7)
C8 0.0282(10) 0.0240(9) 0.0225(9) -0.0083(7) -0.0025(7) -0.0037(7)
C9 0.0251(9) 0.0248(9) 0.0190(8) -0.0082(7) -0.0016(7) -0.0025(7)
C10 0.0259(9) 0.0202(8) 0.0206(9) -0.0045(7) -0.0070(7) -0.0005(7)
C11 0.0261(9) 0.0249(9) 0.0244(9) -0.0062(8) -0.0038(7) -0.0010(7)
C12 0.0271(10) 0.0265(10) 0.0316(10) -0.0035(8) -0.0095(7) -0.0047(8)
C13 0.0391(11) 0.0281(10) 0.0298(10) -0.0088(8) -0.0167(8) -0.0034(8)
C14 0.0370(11) 0.0339(11) 0.0227(9) -0.0123(8) -0.0064(8) -0.0035(9)
C15 0.0300(10) 0.0286(10) 0.0206(9) -0.0055(8) -0.0034(7) -0.0058(8)
C16 0.0300(10) 0.0244(9) 0.0235(9) -0.0081(8) -0.0030(7) -0.0009(8)
C17 0.0530(14) 0.0309(11) 0.0451(13) 0.0019(10) -0.0277(11) -0.0051(10)
C18 0.0581(15) 0.0434(14) 0.0393(13) -0.0134(11) -0.0165(11) 0.0007(11)
N1 0.0327(9) 0.0242(8) 0.0318(9) -0.0079(7) -0.0118(7) -0.0012(7)
N2 0.0359(9) 0.0217(8) 0.0245(8) -0.0078(6) -0.0057(6) -0.0075(7)
O1 0.0390(8) 0.0261(7) 0.0214(7) -0.0046(6) -0.0084(5) -0.0073(6)
O2 0.0445(9) 0.0221(7) 0.0334(8) -0.0021(6) -0.0113(6) -0.0051(6)
O3 0.0407(8) 0.0283(7) 0.0406(9) 0.0030(7) -0.0194(7) -0.0084(6)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 123.8(2)
N1 C1 H1 118.1
C2 C1 H1 118.1
C3 C2 C1 118.4(2)
C3 C2 H2B 120.8
C1 C2 H2B 120.8
C2 C3 C4 118.9(2)
C2 C3 H3 120.6
C4 C3 H3 120.6
C5 C4 C3 118.8(2)
C5 C4 H4 120.6
C3 C4 H4 120.6
N1 C5 C4 123.08(19)
N1 C5 C6 116.11(17)
C4 C5 C6 120.81(18)
N2 C6 C5 112.23(16)
N2 C6 H6A 109.2
C5 C6 H6A 109.2
N2 C6 H6B 109.2
C5 C6 H6B 109.2
H6A C6 H6B 107.9
N2 C7 C8 127.46(18)
N2 C7 H7 116.3
C8 C7 H7 116.3
C7 C8 C9 120.17(17)
C7 C8 C16 114.37(17)
C9 C8 C16 125.44(17)
O1 C9 C8 121.29(17)
O1 C9 C10 116.47(16)
C8 C9 C10 122.17(16)
C11 C10 C15 119.62(17)
C11 C10 C9 118.99(16)
C15 C10 C9 121.22(16)
C10 C11 C12 119.99(18)
C10 C11 H11 120.0
C12 C11 H11 120.0
C11 C12 C13 120.07(18)
C11 C12 H12 120.0
C13 C12 H12 120.0
C14 C13 C12 119.96(19)
C14 C13 H13 120.0
C12 C13 H13 120.0
C13 C14 C15 120.39(18)
C13 C14 H14 119.8
C15 C14 H14 119.8
C14 C15 C10 119.90(18)
C14 C15 H15 120.0
C10 C15 H15 120.0
O2 C16 O3 122.05(18)
O2 C16 C8 124.53(19)
O3 C16 C8 113.38(16)
O3 C17 C18 107.96(19)
O3 C17 H17A 110.1
C18 C17 H17A 110.1
O3 C17 H17B 110.1
C18 C17 H17B 110.1
H17A C17 H17B 108.4
C17 C18 H18A 109.5
C17 C18 H18B 109.5
H18A C18 H18B 109.5
C17 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C5 N1 C1 117.10(18)
C7 N2 C6 123.01(17)
C7 N2 H2A 118.5
C6 N2 H2A 118.5
C16 O3 C17 117.10(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.341(3)
C1 C2 1.383(3)
C1 H1 0.9500
C2 C3 1.374(3)
C2 H2B 0.9500
C3 C4 1.390(3)
C3 H3 0.9500
C4 C5 1.384(3)
C4 H4 0.9500
C5 N1 1.336(2)
C5 C6 1.518(3)
C6 N2 1.448(2)
C6 H6A 0.9900
C6 H6B 0.9900
C7 N2 1.312(3)
C7 C8 1.392(3)
C7 H7 0.9500
C8 C9 1.442(3)
C8 C16 1.468(3)
C9 O1 1.246(2)
C9 C10 1.502(3)
C10 C11 1.384(3)
C10 C15 1.399(2)
C11 C12 1.387(3)
C11 H11 0.9500
C12 C13 1.391(3)
C12 H12 0.9500
C13 C14 1.375(3)
C13 H13 0.9500
C14 C15 1.383(3)
C14 H14 0.9500
C15 H15 0.9500
C16 O2 1.216(2)
C16 O3 1.339(2)
C17 O3 1.455(3)
C17 C18 1.485(3)
C17 H17A 0.9900
C17 H17B 0.9900
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
N2 H2A 0.8800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O1 0.88 2.04 2.673(2) 127.6
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
N1 C1 C2 C3 1.0(4)
C1 C2 C3 C4 -1.3(3)
C2 C3 C4 C5 0.5(3)
C3 C4 C5 N1 0.7(3)
C3 C4 C5 C6 179.76(19)
N1 C5 C6 N2 -45.9(2)
C4 C5 C6 N2 135.01(19)
N2 C7 C8 C9 -1.0(3)
N2 C7 C8 C16 177.30(18)
C7 C8 C9 O1 10.3(3)
C16 C8 C9 O1 -167.84(17)
C7 C8 C9 C10 -166.39(16)
C16 C8 C9 C10 15.5(3)
O1 C9 C10 C11 59.1(2)
C8 C9 C10 C11 -124.03(19)
O1 C9 C10 C15 -116.2(2)
C8 C9 C10 C15 60.6(2)
C15 C10 C11 C12 -2.2(3)
C9 C10 C11 C12 -177.66(17)
C10 C11 C12 C13 2.7(3)
C11 C12 C13 C14 -0.9(3)
C12 C13 C14 C15 -1.2(3)
C13 C14 C15 C10 1.6(3)
C11 C10 C15 C14 0.1(3)
C9 C10 C15 C14 175.41(18)
C7 C8 C16 O2 13.5(3)
C9 C8 C16 O2 -168.32(18)
C7 C8 C16 O3 -164.39(16)
C9 C8 C16 O3 13.8(3)
C4 C5 N1 C1 -1.0(3)
C6 C5 N1 C1 179.86(18)
C2 C1 N1 C5 0.2(3)
C8 C7 N2 C6 -178.00(18)
C5 C6 N2 C7 92.4(2)
O2 C16 O3 C17 6.9(3)
C8 C16 O3 C17 -175.19(19)
C18 C17 O3 C16 157.4(2)