#------------------------------------------------------------------------------
#$Date: 2022-12-20 12:58:25 +0200 (Tue, 20 Dec 2022) $
#$Revision: 279947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/85/2108587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108587
loop_
_publ_author_name
'Malinska, Maura'
'Kieliszek, Aleksandra'
'Kozio\/l, Anna E.'
'Miros\/law, Barbara'
'Wo\'zniak, Krzysztof'
_publ_section_title
;
 Interplay between packing, dimer interaction energy and morphology in a
 series of tricyclic imide crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620001304
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C9 H9 N O4'
_chemical_formula_sum            'C9 H9 N O4'
_chemical_formula_weight         195.164
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v15.10 rev. 1113'
_cell_angle_alpha                90
_cell_angle_beta                 99.977(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6065(4)
_cell_length_b                   7.3059(3)
_cell_length_c                   20.0511(8)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.1740
_cell_measurement_theta_min      2.2120
_cell_volume                     1674.54(11)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.06003
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9481
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.869
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.474
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                2994
_reflns_number_total             3787
_reflns_threshold_expression     I>2.0\s(I)
_iucr_refine_instructions_details
; 
! MoPro v16 16/04/2018 18:08:52 /home/mauram/Dropbox/all_backup/imidiazol/CD/P9
#/TAAM/P9_08.par
! reflections hkl file : /home/mauram/Dropbox/all_backup/imidiazol/CD/P9/TAAM/P
#9.hkl refin. vs. F^2
! atomic table file : /home/mauram/MoProSuite/LibMoPro/mopro.tab
! wave functions file : /home/mauram/MoProSuite/LibMoPro/WAVEF_Su_Coppens_relat
#ivistic
! Restraints file : /home/mauram/Dropbox/all_backup/imidiazol/CD/P9/TAAM/restre
#in.txt
! RF factor = 5.340 % RI factor = 4.435%
! wR2F factor = 3.768 % wR2I factor = 6.645%
! g.o.f.(F**2) = 1.204 Nvar= 325 Nref= 3786 Nfree= 0 0.05<sinT/l< 0.67

! P00 Dip Qua Oct Hex l=5 l=6
! O nl = 2 2 2 3 4 4 4
! O zeta= 4.466 4.466 4.466 4.466 4.466 4.466 4.466
! H nl = 1 1 2 2 2 2 2
! H zeta= 2.000 2.000 2.000 2.000 2.000 2.000 2.000
! N nl = 2 2 2 3 4 4 4
! N zeta= 3.839 3.839 3.839 3.839 3.839 3.839 3.839
! C nl = 2 2 2 3 4 4 4
! C zeta= 3.176 3.176 3.176 3.176 3.176 3.176 3.176

WSIG 1.00000 ! weighting scheme
 ! SPACE GROUP P ?

CELL 11.6065 7.3059 20.0511 90.0000 99.9774 90.0000 0.71073
ZERR 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000

SYMM 2 P CENTRO
 X , Y, Z
 1/2-X , 1/2+Y, 1/2-Z

SCALE 1 1.902391

FMULT 1.00000

UOVER 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ANI

SOLVT 0.00000 50.00000

EXTIN 0.00000 GAUSSIAN ISOT TYP1 ! G*10^4


DUMMY 4
DUMY 0.61567 0.60065 0.34420 D1 0 ! atom # 47
DUMY 0.81738 0.86087 0.59944 D2 0 ! atom # 48
DUMY 0.65679 0.73605 0.54460 D3 0 ! atom # 49
DUMY 0.47117 0.46128 0.27653 D4 0 ! atom # 50

KAPPA 16
 0.984000 1.154000 ! # 1 1 MOL O3 2X O
 0.987000 1.134000 ! # 2 1 MOL O2A 4X O
 0.984000 1.123000 ! # 3 1 MOL O4A 2X O
 1.162000 1.396000 ! # 4 1 MOL H4 2X H
 0.995000 0.947000 ! # 5 1 MOL N1A 2X N
 1.166000 1.383000 ! # 6 1 MOL H1A 2X H
 0.994000 0.848000 ! # 7 1 MOL C2A 4X C
 1.006525 0.882997 ! # 8 1 MOL C4 2X C
 1.006000 0.913000 ! # 9 1 MOL C3 2X C
 1.118000 1.160000 ! # 10 1 MOL H3 6X H
 1.005000 0.909000 ! # 11 1 MOL C7A 2X C
 0.997000 0.876000 ! # 12 1 MOL C5A 4X C
 1.110000 1.158000 ! # 13 1 MOL H5A 4X H
 1.018029 0.910913 ! # 14 1 MOL C8A 2X C
 1.010000 0.917000 ! # 15 1 MOL C9 2X C
 1.099000 1.144000 ! # 16 1 MOL H9A 4X H


ATOMS 46

ATOM 1 O3 MOL 1 0.596715 0.554825 0.385848 1.0000 1 O
 ZY D1 C7 HEX K1 V0 M0 Q0
UANI 0.008390 0.010781 0.008253 0.000003 0.001236 -.001313
 6.23786 0. 0. 0. -.100 0. 0. 0. 0.132 0.
 -.025 0. 0. -.039 0. 0. 0.
 -.012 0. 0. -.016 0. 0. 0. 0.007 0.

ATOM 2 O2A MOL 1 0.690464 0.408654 0.529458 1.0000 1 O
 XY C2A N1A HEX K2 V0 M0 Q0
UANI 0.009565 0.009814 0.014472 -.001287 0.003619 -.001654
 6.11484 0. -.103 -.005 0. -.068 0. 0. -.090 0.
 0. -.003 0.002 0. 0. 0.014 0.
 -.004 0. 0. 0.002 0. 0. 0. 0.006 0.

ATOM 3 O3A MOL 1 0.805273 0.819396 0.643027 1.0000 1 O
 ZY D2 C7A HEX K1 V0 M0 Q0
UANI 0.010142 0.011205 0.009533 0.000170 0.001137 -.001026
 6.23786 0. 0. 0. -.100 0. 0. 0. 0.132 0.
 -.025 0. 0. -.039 0. 0. 0.
 -.012 0. 0. -.016 0. 0. 0. 0.007 0.

ATOM 4 O4A MOL 1 0.965858 0.468121 0.564784 1.0000 1 O
 XY C9A H4A HEX K3 V0 M0 Q0
UANI 0.011880 0.008914 0.017788 0.000218 0.003974 -.001127
 6.22518 0. -.060 -.093 0. 0.127 0. 0. -.028 0.053
 0. -.009 -.017 0. 0. 0.045 -.014
 0.011 0. 0. 0. 0.003 0. 0. 0.015 0.013

ATOM 5 O4 MOL 1 0.819605 0.346277 0.427381 1.0000 1 O
 XY C9 H4 HEX K3 V0 M0 Q0
UANI 0.008375 0.013760 0.013758 0.002163 0.000724 0.000268
 6.22518 0. -.060 -.093 0. 0.127 0. 0. -.028 0.053
 0. -.009 -.017 0. 0. 0.045 -.014
 0.011 0. 0. 0. 0.003 0. 0. 0.015 0.013

ATOM 6 H4 MOL 1 0.780781 0.366500 0.465867 1.0000 1 H
 ZY O4 C9 QUA K4 V0 M0 Q0
UISO 0.017948
 0.86960 0. 0. 0. 0.145 0.072 0. 0. 0. 0.

ATOM 7 O1 MOL 1 0.295549 0.625354 0.294860 1.0000 1 O
 XY C1 N1 HEX K2 V0 M0 Q0
UANI 0.009935 0.018488 0.020392 0.003729 0.004298 0.002532
 6.11484 0. -.103 -.005 0. -.068 0. 0. -.090 0.
 0. -.003 0.002 0. 0. 0.014 0.
 -.004 0. 0. 0.002 0. 0. 0. 0.006 0.

ATOM 8 O1A MOL 1 0.500865 0.923966 0.576402 1.0000 1 O
 XY C1A N1A HEX K2 V0 M0 Q0
UANI 0.010505 0.014601 0.019160 0.002169 0.004153 -.003402
 6.11484 0. -.103 -.005 0. -.068 0. 0. -.090 0.
 0. -.003 0.002 0. 0. 0.014 0.
 -.004 0. 0. 0.002 0. 0. 0. 0.006 0.

ATOM 9 O2 MOL 1 0.528561 0.143618 0.261244 1.0000 1 O
 XY C2 N1 HEX K2 V0 M0 Q0
UANI 0.014148 0.012364 0.021357 -.000241 0.000421 -.006317
 6.11484 0. -.103 -.005 0. -.068 0. 0. -.090 0.
 0. -.003 0.002 0. 0. 0.014 0.
 -.004 0. 0. 0.002 0. 0. 0. 0.006 0.

ATOM 10 N1A MOL 1 0.576028 0.644928 0.554337 1.0000 1 N
 XY D3 C2A HEX K5 V0 M0 Q0
UANI 0.008639 0.010447 0.014883 -.000912 0.003877 -.001498
 4.99433 0. 0.026 0. 0. 0. 0. 0. 0. 0.
 0. 0.018 0.009 0. 0. -.172 0.
 0. 0. 0. -.012 0. 0. 0. 0. 0.

ATOM 11 H1A MOL 1 0.508996 0.567866 0.567346 1.0000 1 H
 ZY N1A C2A QUA K6 V0 M0 Q0
UISO 0.016987
 0.82989 0. 0. 0. 0.141 0.059 0. 0. 0. 0.

ATOM 12 N1 MOL 1 0.390903 0.359208 0.276790 1.0000 1 N
 XY D4 C1 HEX K5 V0 M0 Q0
UANI 0.008343 0.014557 0.016843 -.001226 0.001122 -.000791
 4.99433 0. 0.026 0. 0. 0. 0. 0. 0. 0.
 0. 0.018 0.009 0. 0. -.172 0.
 0. 0. 0. -.012 0. 0. 0. 0. 0.

ATOM 13 H1 MOL 1 0.320341 0.272193 0.273564 1.0000 1 H
 ZY N1 C1 QUA K6 V0 M0 Q0
UISO 0.019895
 0.82989 0. 0. 0. 0.141 0.059 0. 0. 0. 0.

ATOM 14 C2A MOL 1 0.676202 0.571787 0.537167 1.0000 1 C
 XY D3 N1A HEX K7 V0 M0 Q0
UANI 0.007801 0.011239 0.009380 0.000505 0.002166 -.002154
 4.11760 0. -.071 0. 0. -.295 0. 0. 0.129 0.
 0. 0. 0. 0. 0. -.408 0.
 0.068 0. 0. -.033 0. 0. 0. -.094 -.035

ATOM 15 C4 MOL 1 0.671417 0.483534 0.341259 1.0000 1 C
 XY O3 C5 HEX K8 V0 M0 Q0
UANI 0.007891 0.008837 0.009609 -.000168 0.002902 -.002012
 3.88798 0. -.062 0.020 0. 0.028 0. 0. -.058 0.007
 0. -.158 -.202 0. 0. 0.211 0.072
 0.071 0. 0. -.042 0.040 0. 0. 0.088 0.031

ATOM 16 C4A MOL 1 0.864079 0.736534 0.592959 1.0000 1 C
 XY O3A C5A HEX K8 V0 M0 Q0
UANI 0.007327 0.008720 0.008999 0.000544 0.000608 -.001177
 3.88798 0. -.062 0.020 0. 0.028 0. 0. -.058 0.007
 0. -.158 -.202 0. 0. 0.211 0.072
 0.071 0. 0. -.042 0.040 0. 0. 0.088 0.031

ATOM 17 C2 MOL 1 0.501589 0.300748 0.269299 1.0000 1 C
 XY D4 N1 HEX K7 V0 M0 Q0
UANI 0.009180 0.012710 0.012768 -.000012 0.000517 -.002815
 4.11760 0. -.071 0. 0. -.295 0. 0. 0.129 0.
 0. 0. 0. 0. 0. -.408 0.
 0.068 0. 0. -.033 0. 0. 0. -.094 -.035

ATOM 18 C3 MOL 1 0.580921 0.467551 0.273013 1.0000 1 C
 XY C2 H3 HEX K9 V0 M0 Q0
UANI 0.009925 0.010490 0.010531 -.000203 0.002079 0.000370
 3.80557 0. 0. 0. 0. 0. 0. 0. 0. 0.
 0. -.143 -.196 0. 0. 0.175 -.056
 0.027 0. 0. -.019 0.079 0. 0. 0.037 0.033

ATOM 19 H3 MOL 1 0.623108 0.467237 0.227998 1.0000 1 H
 ZY C3 C2 QUA K10 V0 M0 Q0
UISO 0.012391
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 20 C1A MOL 1 0.578017 0.833759 0.559189 1.0000 1 C
 XY D3 N1A HEX K7 V0 M0 Q0
UANI 0.008485 0.011547 0.011526 0.002333 0.000956 -.000481
 4.11760 0. -.071 0. 0. -.295 0. 0. 0.129 0.
 0. 0. 0. 0. 0. -.408 0.
 0.068 0. 0. -.033 0. 0. 0. -.094 -.035

ATOM 21 C7A MOL 1 0.770076 0.984849 0.605911 1.0000 1 C
 XY O3A C6A HEX K11 V0 M0 Q0
UANI 0.010667 0.009436 0.014217 0.000316 0.000266 -.001296
 3.83086 0. -.065 0. 0. 0.064 0. 0. -.083 0.
 0. -.170 -.220 0. 0. 0.207 -.059
 0.034 0. 0. -.052 0.101 0. 0. 0.059 0.027

ATOM 22 H7A MOL 1 0.723830 1.081331 0.633937 1.0000 1 H
 ZY C7A O3A QUA K10 V0 M0 Q0
UISO 0.013741
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 23 C5A MOL 1 0.941129 0.892664 0.576140 1.0000 1 C
 XY C6A C4A HEX K12 V0 M0 Q0
UANI 0.008495 0.009808 0.019922 -.001046 0.000716 -.000037
 3.97935 0. 0.101 0.021 0. -.185 0. 0. 0.076 0.
 0. 0.064 0. 0. 0. 0.296 0.
 0.022 0. 0. 0.034 0. 0. 0. 0. 0.

ATOM 24 H5A MOL 1 1.019880 0.866376 0.555680 1.0000 1 H
 ZY C5A C6A QUA K13 V0 M0 Q0
UISO 0.015324
 1.01331 0. 0. 0. 0.182 0.086 0. 0. 0. 0.

ATOM 25 C5 MOL 1 0.744975 0.650634 0.331639 1.0000 1 C
 XY C6 C4 HEX K12 V0 M0 Q0
UANI 0.010165 0.009405 0.018212 -.000693 0.003072 0.000789
 3.97935 0. 0.101 0.021 0. -.185 0. 0. 0.076 0.
 0. 0.064 0. 0. 0. 0.296 0.
 0.022 0. 0. 0.034 0. 0. 0. 0. 0.

ATOM 26 H5 MOL 1 0.828970 0.638200 0.315613 1.0000 1 H
 ZY C5 C6 QUA K13 V0 M0 Q0
UISO 0.015137
 1.01331 0. 0. 0. 0.182 0.086 0. 0. 0. 0.

ATOM 27 C8A MOL 1 0.692383 0.902769 0.541445 1.0000 1 C
 XY D3 C1A HEX K14 V0 M0 Q0
UANI 0.010110 0.009286 0.012002 0.000665 0.000565 0.000921
 3.90165 0. -.018 -.007 0. 0.031 0. 0. 0.050 -.027
 0. -.232 -.004 0. 0. -.179 -.008
 0.031 0. 0. 0.072 0.005 0. 0. -.047 -.004

ATOM 28 H8A MOL 1 0.673335 1.000153 0.499197 1.0000 1 H
 ZY C8A C1A QUA K10 V0 M0 Q0
UISO 0.012581
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 29 C9 MOL 1 0.733552 0.311192 0.369343 1.0000 1 C
 XY O4 C4 HEX K15 V0 M0 Q0
UANI 0.009016 0.008689 0.016228 0.001677 0.002830 0.000666
 3.71233 0. -.066 0. 0. 0.061 0. 0. -.092 0.
 0. -.164 -.217 0. 0. 0.210 -.055
 0.030 0. 0. -.046 0.094 0. 0. 0.054 0.032

ATOM 30 H9A MOL 1 0.669757 0.211796 0.380992 1.0000 1 H
 ZY C9 O4 QUA K16 V0 M0 Q0
UISO 0.013593
 1.04300 0. 0. 0. 0.179 0.086 0. 0. 0. 0.

ATOM 31 H9B MOL 1 0.778360 0.253142 0.330699 1.0000 1 H
 ZY C9 O4 QUA K16 V0 M0 Q0
UISO 0.013586
 1.04300 0. 0. 0. 0.179 0.086 0. 0. 0. 0.

ATOM 32 C3A MOL 1 0.760685 0.726364 0.530399 1.0000 1 C
 XY D3 C2A HEX K14 V0 M0 Q0
UANI 0.007385 0.010357 0.011398 0.001917 0.001913 0.000456
 3.90165 0. -.018 -.007 0. 0.031 0. 0. 0.050 -.027
 0. -.232 -.004 0. 0. -.179 -.008
 0.031 0. 0. 0.072 0.005 0. 0. -.047 -.004

ATOM 33 H3A MOL 1 0.793587 0.713315 0.482422 1.0000 1 H
 ZY C3A C2A QUA K10 V0 M0 Q0
UISO 0.011660
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 34 C1 MOL 1 0.382569 0.546562 0.284463 1.0000 1 C
 XY D4 N1 HEX K7 V0 M0 Q0
UANI 0.009829 0.013455 0.011350 0.000458 0.001037 0.001867
 4.11760 0. -.071 0. 0. -.295 0. 0. 0.129 0.
 0. 0. 0. 0. 0. -.408 0.
 0.068 0. 0. -.033 0. 0. 0. -.094 -.035

ATOM 35 C9A MOL 1 0.922381 0.557482 0.617584 1.0000 1 C
 XY O4A C4A HEX K15 V0 M0 Q0
UANI 0.009610 0.008994 0.012416 0.001219 0.000653 0.000927
 3.71233 0. -.066 0. 0. 0.061 0. 0. -.092 0.
 0. -.164 -.217 0. 0. 0.210 -.055
 0.030 0. 0. -.046 0.094 0. 0. 0.054 0.032

ATOM 36 H9AA MOL 1 0.991714 0.583489 0.660714 1.0000 1 H
 ZY C9A O4A QUA K16 V0 M0 Q0
UISO 0.012417
 1.04300 0. 0. 0. 0.179 0.086 0. 0. 0. 0.

ATOM 37 H9AB MOL 1 0.860973 0.467023 0.636889 1.0000 1 H
 ZY C9A O4A QUA K16 V0 M0 Q0
UISO 0.012420
 1.04300 0. 0. 0. 0.179 0.086 0. 0. 0. 0.

ATOM 38 C8 MOL 1 0.500022 0.631963 0.279520 1.0000 1 C
 XY C1 H8 HEX K9 V0 M0 Q0
UANI 0.009909 0.011491 0.011762 0.001074 0.002041 0.001928
 3.80557 0. 0. 0. 0. 0. 0. 0. 0. 0.
 0. -.143 -.196 0. 0. 0.175 -.056
 0.027 0. 0. -.019 0.079 0. 0. 0.037 0.033

ATOM 39 H8 MOL 1 0.487696 0.731832 0.237910 1.0000 1 H
 ZY C8 C1 QUA K10 V0 M0 Q0
UISO 0.013269
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 40 C7 MOL 1 0.559638 0.717900 0.347426 1.0000 1 C
 XY O3 C6 HEX K11 V0 M0 Q0
UANI 0.010931 0.006530 0.016236 0.001194 0.000813 -.000935
 3.83086 0. -.065 0. 0. 0.064 0. 0. -.083 0.
 0. -.170 -.220 0. 0. 0.207 -.059
 0.034 0. 0. -.052 0.101 0. 0. 0.059 0.027

ATOM 41 H7 MOL 1 0.503937 0.807204 0.372343 1.0000 1 H
 ZY C7 O3 QUA K10 V0 M0 Q0
UISO 0.013485
 0.98889 0. 0. 0. 0.166 0.079 0. 0. 0. 0.

ATOM 42 C6A MOL 1 0.883153 1.046725 0.584603 1.0000 1 C
 XY C5A C7A HEX K12 V0 M0 Q0
UANI 0.010625 0.008180 0.024879 0.000965 0.001590 -.000012
 3.97935 0. 0.101 0.021 0. -.185 0. 0. 0.076 0.
 0. 0.064 0. 0. 0. 0.296 0.
 0.022 0. 0. 0.034 0. 0. 0. 0. 0.

ATOM 43 H6A MOL 1 0.903864 1.187029 0.574121 1.0000 1 H
 ZY C6A C5A QUA K13 V0 M0 Q0
UISO 0.017499
 1.01331 0. 0. 0. 0.182 0.086 0. 0. 0. 0.

ATOM 44 C6 MOL 1 0.675334 0.795390 0.335225 1.0000 1 C
 XY C5 C7 HEX K12 V0 M0 Q0
UANI 0.013752 0.008934 0.023198 0.000201 0.001593 0.001363
 3.97935 0. 0.101 0.021 0. -.185 0. 0. 0.076 0.
 0. 0.064 0. 0. 0. 0.296 0.
 0.022 0. 0. 0.034 0. 0. 0. 0. 0.

ATOM 45 H6 MOL 1 0.688888 0.939791 0.327446 1.0000 1 H
 ZY C6 C5 QUA K13 V0 M0 Q0
UISO 0.018393
 1.01331 0. 0. 0. 0.182 0.086 0. 0. 0. 0.

ATOM 46 H4A MOL 1 1.039378 0.527199 0.561202 1.0000 1 H
 ZY O4A C9A QUA K4 V0 M0 Q0
UISO 0.019295
 0.86960 0. 0. 0. 0.145 0.072 0. 0. 0. 0.

ANHAR 0 3 ! number_of_anharmonic_atoms max_order
! 1 ! atom number
! 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
! 0.00E+00 0.00E+00


STOP
;
_cod_data_source_file            dk5079sup1.cif
_cod_data_source_block           P9_5
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H18 N2 O8'
_cod_original_formula_weight         390.328
_cod_original_formula_moiety         'C18 H18 N2 O8'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1674.55(12)
_cod_database_code               2108587
loop_
_symmetry_equiv_pos_as_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'
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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3 0.59672(8) 0.55483(16) 0.38585(5) 0.00917(14) Uani 1 d . . . .
O O2A 0.69046(8) 0.40865(16) 0.52946(5) 0.01110(15) Uani 1 d . . . .
O O3A 0.80527(8) 0.81940(16) 0.64303(5) 0.01036(14) Uani 1 d . . . .
O O4A 0.96586(8) 0.46812(16) 0.56478(5) 0.01269(14) Uani 1 d . . . .
O O4 0.81961(8) 0.34628(17) 0.42738(5) 0.01211(15) Uani 1 d . . . .
H H4 0.7808(7) 0.366(3) 0.4659(3) 0.0179(2) Uiso 1 d D . . .
O O1 0.29555(8) 0.62535(17) 0.29486(5) 0.01607(16) Uani 1 d . . . .
O O1A 0.50087(8) 0.92397(17) 0.57640(5) 0.01457(15) Uani 1 d . . . .
O O2 0.52856(9) 0.14362(17) 0.26124(5) 0.01627(15) Uani 1 d . . . .
N N1A 0.57603(10) 0.6449(2) 0.55434(6) 0.01110(17) Uani 1 d . . . .
H H1A 0.5090(6) 0.5679(13) 0.5673(6) 0.0170(2) Uiso 1 d D . . .
N N1 0.39090(10) 0.3592(2) 0.27679(7) 0.01337(18) Uani 1 d . . . .
H H1 0.3203(6) 0.2722(11) 0.2736(9) 0.0199(2) Uiso 1 d D . . .
C C2A 0.67620(12) 0.5718(2) 0.53717(7) 0.0094(2) Uani 1 d . . . .
C C4 0.67142(11) 0.4835(2) 0.34126(7) 0.0086(2) Uani 1 d . . . .
C C4A 0.86408(11) 0.7365(2) 0.59296(7) 0.00844(19) Uani 1 d . . . .
C C2 0.50159(12) 0.3007(3) 0.26930(7) 0.0117(2) Uani 1 d . . . .
C C3 0.58092(12) 0.4676(2) 0.27301(7) 0.0103(2) Uani 1 d . . . .
H H3 0.6231(7) 0.467(2) 0.2280(3) 0.01239(15) Uiso 1 d D . . .
C C1A 0.57802(12) 0.8338(2) 0.55919(7) 0.0106(2) Uani 1 d . . . .
C C7A 0.77008(12) 0.9848(2) 0.60591(8) 0.0117(2) Uani 1 d . . . .
H H7A 0.7238(8) 1.0813(11) 0.6339(4) 0.01374(17) Uiso 1 d D . . .
C C5A 0.94113(12) 0.8927(2) 0.57614(8) 0.0129(2) Uani 1 d . . . .
H H5A 1.0199(5) 0.866(2) 0.5557(5) 0.01532(18) Uiso 1 d D . . .
C C5 0.74497(12) 0.6506(3) 0.33164(8) 0.0125(2) Uani 1 d . . . .
H H5 0.8290(4) 0.638(2) 0.3156(5) 0.01514(18) Uiso 1 d D . . .
C C8A 0.69238(11) 0.9028(2) 0.54145(7) 0.0106(2) Uani 1 d . . . .
H H8A 0.6733(12) 1.0002(10) 0.4992(3) 0.01258(15) Uiso 1 d D . . .
C C9 0.73355(12) 0.3112(2) 0.36934(8) 0.0112(2) Uani 1 d . . . .
H H9A 0.6698(6) 0.2118(11) 0.3810(6) 0.01359(16) Uiso 1 d D . . .
H H9B 0.7784(7) 0.2531(16) 0.3307(3) 0.01359(16) Uiso 1 d D . . .
C C3A 0.76068(12) 0.7264(2) 0.53040(7) 0.0097(2) Uani 1 d . . . .
H H3A 0.7936(8) 0.713(2) 0.4824(3) 0.01166(14) Uiso 1 d D . . .
C C1 0.38257(12) 0.5466(2) 0.28446(7) 0.0116(2) Uani 1 d . . . .
C C9A 0.92238(12) 0.5575(2) 0.61758(7) 0.0105(2) Uani 1 d . . . .
H H9AA 0.9917(6) 0.583(2) 0.6607(3) 0.01242(15) Uiso 1 d D . . .
H H9AB 0.8610(6) 0.4670(12) 0.6369(5) 0.01242(15) Uiso 1 d D . . .
C C8 0.50002(12) 0.6320(2) 0.27952(7) 0.0110(2) Uani 1 d . . . .
H H8 0.4877(12) 0.7318(10) 0.2379(3) 0.01327(16) Uiso 1 d D . . .
C C7 0.55964(12) 0.7179(2) 0.34743(8) 0.0114(2) Uani 1 d . . . .
H H7 0.5039(7) 0.8072(12) 0.3723(5) 0.01348(16) Uiso 1 d D . . .
C C6A 0.88315(13) 1.0467(3) 0.58460(8) 0.0147(2) Uani 1 d . . . .
H H6A 0.9039(11) 1.1870(6) 0.5741(7) 0.0175(2) Uiso 1 d D . . .
C C6 0.67533(13) 0.7954(2) 0.33522(8) 0.0155(2) Uani 1 d . . . .
H H6 0.6889(12) 0.9398(5) 0.3274(8) 0.0184(2) Uiso 1 d D . . .
H H4A 1.0394(5) 0.5272(15) 0.5612(7) 0.0193(2) Uiso 1 d 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O3 0.0084(4) 0.0108(6) 0.0083(5) 0.0000(5) 0.0012(4) -0.0013(5)
O2A 0.0096(5) 0.0098(6) 0.0145(5) -0.0013(5) 0.0036(4) -0.0017(5)
O3A 0.0101(5) 0.0112(6) 0.0095(5) 0.0002(5) 0.0011(4) -0.0010(5)
O4A 0.0119(5) 0.0089(6) 0.0178(6) 0.0002(5) 0.0040(4) -0.0011(5)
O4 0.0084(4) 0.0138(7) 0.0138(5) 0.0022(5) 0.0007(4) 0.0003(5)
O1 0.0099(5) 0.0185(7) 0.0204(6) 0.0037(5) 0.0043(4) 0.0025(6)
O1A 0.0105(5) 0.0146(7) 0.0192(6) 0.0022(5) 0.0042(4) -0.0034(5)
O2 0.0141(5) 0.0124(7) 0.0214(6) -0.0002(5) 0.0004(4) -0.0063(6)
N1A 0.0086(5) 0.0104(8) 0.0149(7) -0.0009(6) 0.0039(5) -0.0015(7)
N1 0.0083(5) 0.0146(8) 0.0168(7) -0.0012(6) 0.0011(5) -0.0008(7)
C2A 0.0078(6) 0.0112(9) 0.0094(7) 0.0005(7) 0.0022(5) -0.0022(7)
C4 0.0079(6) 0.0088(9) 0.0096(7) -0.0002(7) 0.0029(5) -0.0020(7)
C4A 0.0073(6) 0.0087(9) 0.0090(7) 0.0005(6) 0.0006(5) -0.0012(7)
C2 0.0092(6) 0.0127(10) 0.0128(7) -0.0000(7) 0.0005(5) -0.0028(7)
C3 0.0099(6) 0.0105(9) 0.0105(7) -0.0002(7) 0.0021(5) 0.0004(7)
C1A 0.0085(6) 0.0115(9) 0.0115(7) 0.0023(7) 0.0010(5) -0.0005(7)
C7A 0.0107(7) 0.0094(9) 0.0142(8) 0.0003(7) 0.0003(6) -0.0013(7)
C5A 0.0085(6) 0.0098(9) 0.0199(8) -0.0010(7) 0.0007(6) -0.0000(8)
C5 0.0102(6) 0.0094(9) 0.0182(8) -0.0007(7) 0.0031(6) 0.0008(8)
C8A 0.0101(6) 0.0093(9) 0.0120(8) 0.0007(7) 0.0006(6) 0.0009(7)
C9 0.0090(6) 0.0087(9) 0.0162(8) 0.0017(7) 0.0028(6) 0.0007(7)
C3A 0.0074(6) 0.0104(9) 0.0114(7) 0.0019(6) 0.0019(5) 0.0005(7)
C1 0.0098(7) 0.0135(9) 0.0114(7) 0.0005(7) 0.0010(5) 0.0019(8)
C9A 0.0096(6) 0.0090(9) 0.0124(7) 0.0012(7) 0.0007(5) 0.0009(8)
C8 0.0099(6) 0.0115(9) 0.0118(7) 0.0011(7) 0.0020(6) 0.0019(7)
C7 0.0109(7) 0.0065(9) 0.0162(8) 0.0012(7) 0.0008(6) -0.0009(7)
C6A 0.0106(7) 0.0082(9) 0.0249(8) 0.0010(7) 0.0016(6) -0.0000(8)
C6 0.0138(7) 0.0089(9) 0.0232(9) 0.0002(7) 0.0016(6) 0.0014(8)
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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O3 C7 97.04(11) . . . ?
C4A O3A C7A 96.82(11) . . . ?
C9A O4A H4A 106.5(9) . . . ?
C9 O4 H4 108.8(6) . . . ?
C2A N1A C1A 113.60(13) . . . ?
C2A N1A H1A 124.0(6) . . . ?
C1A N1A H1A 122.1(6) . . . ?
C1 N1 C2 113.64(13) . . . ?
C1 N1 H1 123.2(5) . . . ?
C2 N1 H1 123.0(5) . . . ?
O2A C2A N1A 123.46(13) . . . ?
O2A C2A C3A 127.84(13) . . . ?
N1A C2A C3A 108.69(12) . . . ?
O3 C4 C9 111.62(11) . . . ?
O3 C4 C3 100.51(10) . . . ?
O3 C4 C5 101.49(11) . . . ?
C9 C4 C3 117.68(11) . . . ?
C9 C4 C5 118.30(12) . . . ?
C3 C4 C5 104.67(11) . . . ?
O3A C4A C9A 111.97(11) . . . ?
O3A C4A C3A 100.75(10) . . . ?
O3A C4A C5A 101.93(11) . . . ?
C9A C4A C3A 116.92(11) . . . ?
C9A C4A C5A 118.19(12) . . . ?
C3A C4A C5A 104.70(11) . . . ?
O2 C2 N1 125.00(13) . . . ?
O2 C2 C3 126.80(14) . . . ?
N1 C2 C3 108.19(12) . . . ?
C2 C3 C4 114.07(11) . . . ?
C2 C3 C8 104.80(12) . . . ?
C2 C3 H3 108.1(8) . . . ?
C4 C3 C8 101.08(11) . . . ?
C4 C3 H3 112.8(4) . . . ?
C8 C3 H3 115.8(8) . . . ?
O1A C1A N1A 124.03(13) . . . ?
O1A C1A C8A 127.33(12) . . . ?
N1A C1A C8A 108.62(12) . . . ?
O3A C7A C8A 100.18(11) . . . ?
O3A C7A C6A 102.34(11) . . . ?
O3A C7A H7A 113.2(5) . . . ?
C8A C7A C6A 106.55(11) . . . ?
C8A C7A H7A 114.0(5) . . . ?
C6A C7A H7A 118.4(5) . . . ?
C4A C5A C6A 105.94(13) . . . ?
C4A C5A H5A 121.2(7) . . . ?
C6A C5A H5A 132.4(7) . . . ?
C4 C5 C6 105.63(14) . . . ?
C4 C5 H5 121.7(8) . . . ?
C6 C5 H5 131.7(7) . . . ?
C1A C8A C7A 109.65(11) . . . ?
C1A C8A C3A 104.30(12) . . . ?
C1A C8A H8A 109.2(7) . . . ?
C7A C8A C3A 101.62(11) . . . ?
C7A C8A H8A 113.5(5) . . . ?
C3A C8A H8A 117.9(6) . . . ?
O4 C9 C4 112.20(11) . . . ?
O4 C9 H9A 110.6(6) . . . ?
O4 C9 H9B 107.3(5) . . . ?
C4 C9 H9A 109.7(5) . . . ?
C4 C9 H9B 108.3(6) . . . ?
H9A C9 H9B 108.5(9) . . . ?
C2A C3A C4A 112.19(11) . . . ?
C2A C3A C8A 104.59(12) . . . ?
C2A C3A H3A 110.0(8) . . . ?
C4A C3A C8A 100.63(11) . . . ?
C4A C3A H3A 111.6(5) . . . ?
C8A C3A H3A 117.5(7) . . . ?
O1 C1 N1 124.47(13) . . . ?
O1 C1 C8 126.93(12) . . . ?
N1 C1 C8 108.58(13) . . . ?
O4A C9A C4A 110.66(12) . . . ?
O4A C9A H9AB 109.1(6) . . . ?
O4A C9A H9AA 111.4(6) . . . ?
C4A C9A H9AB 110.9(5) . . . ?
C4A C9A H9AA 109.5(8) . . . ?
H9AB C9A H9AA 105.2(8) . . . ?
C1 C8 C7 112.24(11) . . . ?
C1 C8 C3 104.59(12) . . . ?
C1 C8 H8 108.8(7) . . . ?
C7 C8 C3 101.77(11) . . . ?
C7 C8 H8 112.2(5) . . . ?
C3 C8 H8 117.0(6) . . . ?
O3 C7 C8 100.43(11) . . . ?
O3 C7 C6 101.77(11) . . . ?
O3 C7 H7 113.1(5) . . . ?
C8 C7 C6 106.42(11) . . . ?
C8 C7 H7 115.6(5) . . . ?
C6 C7 H7 117.4(5) . . . ?
C7A C6A C5A 105.29(13) . . . ?
C7A C6A H6A 124.7(6) . . . ?
C5A C6A H6A 129.7(6) . . . ?
C7 C6 C5 105.86(13) . . . ?
C7 C6 H6 122.9(7) . . . ?
C5 C6 H6 131.1(6) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C4 1.4460(17) . ?
O3 C7 1.4434(19) . ?
O2A C2A 1.217(2) . ?
O3A C4A 1.4414(18) . ?
O3A C7A 1.4410(19) . ?
O4A C9A 1.4096(18) . ?
O4A H4A 0.9700(12) . ?
O4 C9 1.4194(17) . ?
O4 H4 0.9700(12) . ?
O1 C1 1.2116(18) . ?
O1A C1A 1.2093(18) . ?
O2 C2 1.208(2) . ?
N1A C2A 1.3764(18) . ?
N1A C1A 1.383(2) . ?
N1A H1A 1.0299(12) . ?
N1 C1 1.383(2) . ?
N1 C2 1.3864(19) . ?
N1 H1 1.0299(12) . ?
C2A C3A 1.517(2) . ?
C4 C9 1.511(2) . ?
C4 C3 1.5784(19) . ?
C4 C5 1.521(2) . ?
C4A C9A 1.516(2) . ?
C4A C3A 1.5804(18) . ?
C4A C5A 1.523(2) . ?
C2 C3 1.521(2) . ?
C3 C8 1.544(2) . ?
C3 H3 1.0989(12) . ?
C1A C8A 1.519(2) . ?
C7A C8A 1.562(2) . ?
C7A C6A 1.518(2) . ?
C7A H7A 1.0979(12) . ?
C5A C6A 1.337(2) . ?
C5A H5A 1.0819(12) . ?
C5 C6 1.341(2) . ?
C5 H5 1.0819(12) . ?
C8A C3A 1.549(2) . ?
C8A H8A 1.0990(12) . ?
C9 H9A 1.0909(12) . ?
C9 H9B 1.0911(12) . ?
C3A H3A 1.0989(12) . ?
C1 C8 1.518(2) . ?
C9A H9AB 1.0910(12) . ?
C9A H9AA 1.0911(12) . ?
C8 C7 1.549(2) . ?
C8 H8 1.0989(12) . ?
C7 C6 1.516(2) . ?
C7 H7 1.0978(12) . ?
C6A H6A 1.0818(12) . ?
C6 H6 1.0819(12) . ?
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
_geom_hbond_site_symmetry_A
C8 H8 O3A 1.0989(12) 2.617(11) 3.2530(16) 116.1(6) 4_464
N1 H1 O1 1.0299(12) 2.050(11) 2.9307(16) 141.9(6) 2_545
O4 H4 O2A 0.9700(12) 1.812(2) 2.7761(14) 172.28(16) 1
O4 H4 C2A 0.9700(12) 2.523(9) 3.4059(18) 151.2(8) 1
C9A H9AA O2 1.0911(12) 2.589(12) 3.2779(19) 120.3(7) 4
C6A H6A O4A 1.0818(12) 2.195(3) 3.270(2) 172.1(2) 1_565
C6 H6 O2 1.0819(12) 2.566(12) 3.271(2) 122.0(7) 1_565
C5 H5 O2 1.0819(12) 2.448(5) 3.4751(19) 158.0(4) 2_655
N1A H1A O3 1.0299(12) 1.894(4) 2.9019(16) 165.2(4) 3_666
N1 H1 O3A 1.0299(12) 2.493(13) 3.2773(17) 132.4(7) 3_666
C9 H9A O1A 1.0909(12) 2.494(4) 3.5445(19) 161.2(3) 3_666
C9A H9AB O1 1.0910(12) 2.548(5) 3.5781(19) 157.2(4) 3_666
C8A H8A O1A 1.0990(12) 2.373(10) 3.2218(17) 132.8(5) 3_676
C7 H7 O1A 1.0978(12) 2.222(6) 3.169(2) 143.1(3) 3_676
C5A H5A O4 1.0819(12) 2.404(10) 3.2912(18) 138.2(5) 3_766
O4A H4A O4A 0.9700(12) 2.517(14) 2.882(2) 102.2(9) 3_766
O4A H4A O4 0.9700(12) 1.859(4) 2.8157(14) 168.3(4) 3_766
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
O3 C4 C9 O4 . . . . -69.7(2) ?
O3 C4 C9 H9A . . . . 54.(1) ?
O3 C4 C9 H9B . . . . 172.0(5) ?
O3 C4 C3 C2 . . . . -78.5(2) ?
O3 C4 C3 C8 . . . . 33.3(3) ?
O3 C4 C3 H3 . . . . 158.(2) ?
O3 C4 C5 C6 . . . . -31.7(4) ?
O3 C4 C5 H5 . . . . 159.(1) ?
O3 C7 C8 C1 . . . . 73.8(2) ?
O3 C7 C8 C3 . . . . -37.5(3) ?
O3 C7 C8 H8 . . . . -163.(1) ?
O3 C7 C6 C5 . . . . 31.3(4) ?
O3 C7 C6 H6 . . . . -153.(2) ?
O2A C2A N1A C1A . . . . -178.87(19) ?
O2A C2A N1A H1A . . . . 7.(1) ?
O2A C2A C3A C4A . . . . -75.3(2) ?
O2A C2A C3A C8A . . . . 176.6(2) ?
O2A C2A C3A H3A . . . . 50.(2) ?
O3A C4A C9A O4A . . . . 172.34(19) ?
O3A C4A C9A H9AB . . . . 51.(1) ?
O3A C4A C9A H9AA . . . . -64.(1) ?
O3A C4A C3A C2A . . . . -76.6(2) ?
O3A C4A C3A C8A . . . . 34.1(3) ?
O3A C4A C3A H3A . . . . 160.(2) ?
O3A C4A C5A C6A . . . . -30.8(4) ?
O3A C4A C5A H5A . . . . 156.(1) ?
O3A C7A C8A C1A . . . . 72.6(2) ?
O3A C7A C8A C3A . . . . -37.4(3) ?
O3A C7A C8A H8A . . . . -165.(1) ?
O3A C7A C6A C5A . . . . 31.8(4) ?
O3A C7A C6A H6A . . . . -154.(2) ?
O4A C9A C4A C3A . . . . 56.8(2) ?
O4A C9A C4A C5A . . . . -69.7(2) ?
O4 C9 C4 C3 . . . . 174.89(18) ?
O4 C9 C4 C5 . . . . 47.5(2) ?
H4 O4 C9 C4 . . . . 76.(2) ?
H4 O4 C9 H9A . . . . -47.(2) ?
H4 O4 C9 H9B . . . . -165.(3) ?
O1 C1 N1 C2 . . . . -176.4(2) ?
O1 C1 N1 H1 . . . . 8.(1) ?
O1 C1 C8 C7 . . . . 65.0(2) ?
O1 C1 C8 C3 . . . . 174.5(2) ?
O1 C1 C8 H8 . . . . -60.(1) ?
O1A C1A N1A C2A . . . . -176.8(2) ?
O1A C1A N1A H1A . . . . -3.(1) ?
O1A C1A C8A C7A . . . . 66.4(2) ?
O1A C1A C8A C3A . . . . 174.6(2) ?
O1A C1A C8A H8A . . . . -59.(1) ?
O2 C2 N1 C1 . . . . -179.2(2) ?
O2 C2 N1 H1 . . . . -3.(1) ?
O2 C2 C3 C4 . . . . -73.5(2) ?
O2 C2 C3 C8 . . . . 176.8(2) ?
O2 C2 C3 H3 . . . . 53.(2) ?
N1A C2A C3A C4A . . . . 104.6(2) ?
N1A C2A C3A C8A . . . . -3.6(2) ?
N1A C2A C3A H3A . . . . -131.(1) ?
N1A C1A C8A C7A . . . . -112.0(3) ?
N1A C1A C8A C3A . . . . -3.8(2) ?
N1A C1A C8A H8A . . . . 123.(1) ?
H1A N1A C2A C3A . . . . -173.(1) ?
H1A N1A C1A C8A . . . . 175.7(8) ?
N1 C1 C8 C7 . . . . -113.4(3) ?
N1 C1 C8 C3 . . . . -3.9(2) ?
N1 C1 C8 H8 . . . . 122.(1) ?
N1 C2 C3 C4 . . . . 106.5(2) ?
N1 C2 C3 C8 . . . . -3.2(2) ?
N1 C2 C3 H3 . . . . -127.(1) ?
H1 N1 C1 C8 . . . . -174.(1) ?
H1 N1 C2 C3 . . . . 176.7(8) ?
C2A N1A C1A C8A . . . . 1.7(2) ?
C2A C3A C4A C9A . . . . 45.0(3) ?
C2A C3A C4A C5A . . . . 177.9(2) ?
C2A C3A C8A C1A . . . . 4.4(2) ?
C2A C3A C8A C7A . . . . 118.4(3) ?
C2A C3A C8A H8A . . . . -117.(1) ?
C4 O3 C7 C8 . . . . 60.1(2) ?
C4 O3 C7 C6 . . . . -49.3(3) ?
C4 O3 C7 H7 . . . . -176.1(10) ?
C4 C3 C8 C1 . . . . -114.6(2) ?
C4 C3 C8 C7 . . . . 2.4(2) ?
C4 C3 C8 H8 . . . . 125.(1) ?
C4 C5 C6 C7 . . . . 0.3(2) ?
C4 C5 C6 H6 . . . . -175.(1) ?
C4A O3A C7A C8A . . . . 60.4(2) ?
C4A O3A C7A C6A . . . . -49.2(3) ?
C4A O3A C7A H7A . . . . -177.9(9) ?
C4A C9A O4A H4A . . . . 80.(1) ?
C4A C3A C8A C1A . . . . -112.1(2) ?
C4A C3A C8A C7A . . . . 1.9(2) ?
C4A C3A C8A H8A . . . . 127.(1) ?
C4A C5A C6A C7A . . . . -0.6(2) ?
C4A C5A C6A H6A . . . . -175.(1) ?
C2 N1 C1 C8 . . . . 2.1(3) ?
C2 C3 C4 C9 . . . . 42.8(3) ?
C2 C3 C4 C5 . . . . 176.5(2) ?
C2 C3 C8 C1 . . . . 4.2(2) ?
C2 C3 C8 C7 . . . . 121.2(3) ?
C2 C3 C8 H8 . . . . -116.(1) ?
C3 C2 N1 C1 . . . . 0.7(2) ?
C3 C4 O3 C7 . . . . -58.1(2) ?
C3 C4 C9 H9A . . . . -62.(1) ?
C3 C4 C9 H9B . . . . 56.6(10) ?
C3 C4 C5 C6 . . . . 72.5(2) ?
C3 C4 C5 H5 . . . . -97.(1) ?
C3 C8 C7 C6 . . . . 68.1(3) ?
C3 C8 C7 H7 . . . . -160.(1) ?
H3 C3 C4 C9 . . . . -81.(2) ?
H3 C3 C4 C5 . . . . 53.(2) ?
H3 C3 C8 C1 . . . . 123.(1) ?
H3 C3 C8 C7 . . . . -120.(1) ?
H3 C3 C8 H8 . . . . 3.(2) ?
C1A N1A C2A C3A . . . . 1.3(2) ?
C1A C8A C7A C6A . . . . 178.8(2) ?
C1A C8A C7A H7A . . . . -49.(1) ?
C1A C8A C3A H3A . . . . 127.(1) ?
C7A O3A C4A C9A . . . . 175.9(2) ?
C7A O3A C4A C3A . . . . -59.1(2) ?
C7A O3A C4A C5A . . . . 48.6(3) ?
C7A C8A C3A H3A . . . . -119.(1) ?
C7A C6A C5A H5A . . . . 172.(2) ?
H7A C7A C8A C3A . . . . -159.(1) ?
H7A C7A C8A H8A . . . . 74.(2) ?
H7A C7A C6A C5A . . . . 157.(1) ?
H7A C7A C6A H6A . . . . -29.(2) ?
C5A C4A C9A H9AB . . . . 169.(2) ?
C5A C4A C9A H9AA . . . . 54.(1) ?
C5A C4A C3A C8A . . . . -71.4(2) ?
C5A C4A C3A H3A . . . . 54.(2) ?
C5A C6A C7A C8A . . . . -72.9(3) ?
H5A C5A C4A C9A . . . . 33.(2) ?
H5A C5A C4A C3A . . . . -99.(1) ?
H5A C5A C6A H6A . . . . -2.(2) ?
C5 C4 O3 C7 . . . . 49.4(3) ?
C5 C4 C9 H9A . . . . 170.8(7) ?
C5 C4 C9 H9B . . . . -71.(1) ?
C5 C4 C3 C8 . . . . -71.6(2) ?
C5 C6 C7 C8 . . . . -73.5(3) ?
C5 C6 C7 H7 . . . . 155.(1) ?
H5 C5 C4 C9 . . . . 36.(2) ?
H5 C5 C6 C7 . . . . 168.(2) ?
H5 C5 C6 H6 . . . . -7.(2) ?
C8A C7A C6A H6A . . . . 101.(2) ?
C8A C3A C4A C9A . . . . 155.7(5) ?
H8A C8A C7A C6A . . . . -59.(2) ?
H8A C8A C3A H3A . . . . 5.(2) ?
C9 C4 O3 C7 . . . . 176.4(2) ?
C9 C4 C3 C8 . . . . 154.7(5) ?
C9 C4 C5 C6 . . . . -154.2(6) ?
C3A C4A C9A H9AB . . . . -64.(1) ?
C3A C4A C9A H9AA . . . . -179.9(7) ?
C3A C4A C5A C6A . . . . 73.8(2) ?
C3A C8A C7A C6A . . . . 68.9(2) ?
H3A C3A C4A C9A . . . . -79.(2) ?
C1 C8 C7 C6 . . . . 179.4(2) ?
C1 C8 C7 H7 . . . . -48.(1) ?
C9A C4A C5A C6A . . . . -154.0(6) ?
H9AA C9A O4A H4A . . . . -42.(2) ?
H9AB C9A O4A H4A . . . . -158.(2) ?
C8 C7 C6 H6 . . . . 102.(2) ?
H8 C8 C7 C6 . . . . -58.(2) ?
H8 C8 C7 H7 . . . . 75.(2) ?
H7 C7 C6 H6 . . . . -29.(2) ?

_cod_database_fobs_code 2108587