#------------------------------------------------------------------------------
#$Date: 2020-04-24 01:49:31 +0300 (Fri, 24 Apr 2020) $
#$Revision: 251114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240384.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_7240384
loop_
_publ_author_name
'Dai, Xia-Lin'
'Wu, Chao'
'Li, Jin-Hui'
'Liu, Lian-Chao'
'He, Xin'
'Lu, Tong-Bu'
'Chen, Jia-Mei'
_publ_section_title
;
 Modulating the solubility and pharmacokinetic property of 5-fluorouracil
 via cocrystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00409J
_journal_year                    2020
_chemical_formula_moiety         'C4 H3 F N2 O2, C7 H6 O4, 2(H2 O)'
_chemical_formula_sum            'C11 H13 F N2 O8'
_chemical_formula_weight         320.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.754(5)
_cell_angle_beta                 102.275(5)
_cell_angle_gamma                108.186(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2314(4)
_cell_length_b                   9.9761(6)
_cell_length_c                   10.2732(5)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    150(10)
_cell_measurement_theta_max      65.3760
_cell_measurement_theta_min      4.6270
_cell_volume                     650.04(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   38.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  167.0000  -28.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega -158.00  -94.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -126.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega -122.00  -19.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  126.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
  6 omega  -69.00   -5.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega -122.00  -19.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  126.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00  165.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   45.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   60.00  165.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   61.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00  121.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218  -61.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 11 omega    7.00   84.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218  -95.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   16.00   97.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218 -126.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  169.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 16 omega   11.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 17 omega -162.00  -49.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
 18 omega -162.00  -49.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
 19 omega -162.00  -49.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
 20 omega -162.00  -49.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  150.0000 113

#__ type_ start__ end____ width___ exp.time_
 21 omega -162.00  -49.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -150.0000 113

#__ type_ start__ end____ width___ exp.time_
 22 omega   16.00   73.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218  -45.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 23 omega   60.00  165.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   61.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  165.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   61.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 25 omega   63.00  165.00   1.0000    2.0850
omega____ theta____ kappa____ phi______ frames
    -       90.6218   45.0000 -180.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0840556000
_diffrn_orient_matrix_UB_12      -0.1465082000
_diffrn_orient_matrix_UB_13      -0.1248510000
_diffrn_orient_matrix_UB_21      -0.0386455000
_diffrn_orient_matrix_UB_22      -0.0901679000
_diffrn_orient_matrix_UB_23      0.1009729000
_diffrn_orient_matrix_UB_31      -0.2170255000
_diffrn_orient_matrix_UB_32      0.0013433000
_diffrn_orient_matrix_UB_33      -0.0245044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10247
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        63.677
_diffrn_reflns_theta_max         63.677
_diffrn_reflns_theta_min         4.662
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+0.1328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1783
_reflns_number_total             2111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00409j2.cif
_cod_data_source_block           5FU-34DHBA-2H2O
_cod_original_cell_volume        650.05(7)
_cod_database_code               7240384
_shelx_shelxl_version_number     2016/6
_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_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.880
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B), O7(H7A)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2B), N1(H1), C9(H9), C6(H6), C5(H5), C2(H2A)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.29602(17) 0.94276(11) 0.88408(11) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.77328(19) 1.61809(13) 0.93946(12) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.756838 1.672162 0.892902 0.034 Uiso 1 1 calc GR . . . .
O3 O 0.85311(19) 1.47748(12) 1.11720(12) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.899795 1.441098 1.173407 0.034 Uiso 1 1 calc GR . . . .
N2 N 0.2429(2) 1.14417(15) 0.64361(14) 0.0188(3) Uani 1 1 d . . . . .
H2B H 0.169120 1.130369 0.560333 0.023 Uiso 1 1 calc R . . . .
O5 O 0.4253(2) 1.38316(13) 0.66184(13) 0.0288(3) Uani 1 1 d . . . . .
O2 O 1.4519(2) 2.15394(14) 1.38563(13) 0.0292(4) Uani 1 1 d . . . . .
H2 H 1.510911 2.243219 1.399451 0.044 Uiso 1 1 calc GR . . . .
N1 N 0.5033(2) 1.30357(15) 0.84788(15) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.595150 1.390388 0.897894 0.024 Uiso 1 1 calc R . . . .
O1 O 1.2800(2) 2.16177(14) 1.18152(13) 0.0287(3) Uani 1 1 d . . . . .
C3 C 0.9270(3) 1.70139(18) 1.06354(16) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.4746(3) 1.1913(2) 0.90567(18) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.555276 1.208957 0.996297 0.024 Uiso 1 1 calc R . . . .
C6 C 1.2306(3) 1.85660(19) 1.32339(18) 0.0190(4) Uani 1 1 d . . . . .
H6 H 1.330824 1.908495 1.410588 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3304(3) 1.05648(19) 0.83123(18) 0.0189(4) Uani 1 1 d . . . . .
C5 C 1.1178(3) 1.70540(19) 1.28801(18) 0.0192(4) Uani 1 1 d . . . . .
H5 H 1.143261 1.656302 1.352076 0.023 Uiso 1 1 calc R . . . .
C7 C 1.3101(3) 2.09226(19) 1.26081(17) 0.0188(4) Uani 1 1 d . . . . .
C1 C 1.1932(3) 1.93067(19) 1.22754(17) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.1990(3) 1.02458(18) 0.69172(17) 0.0171(4) Uani 1 1 d . . . . .
C2 C 1.0411(3) 1.85145(19) 1.09792(17) 0.0175(4) Uani 1 1 d . . . . .
H2A H 1.016236 1.900495 1.033709 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9679(3) 1.62624(19) 1.15900(18) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.3933(3) 1.28423(19) 0.71510(18) 0.0194(4) Uani 1 1 d . . . . .
O8 O -0.0044(2) 0.36280(15) 0.31573(14) 0.0322(4) Uani 1 1 d . . . . .
H8A H 0.102026 0.424982 0.382429 0.048 Uiso 1 1 d G . . . .
H8B H -0.025725 0.275252 0.319709 0.048 Uiso 1 1 d G . . . .
O7 O 0.2912(2) 0.57217(15) 0.56426(15) 0.0311(4) Uani 1 1 d . . . . .
H7A H 0.338754 0.515647 0.598225 0.047 Uiso 1 1 d G . . . .
O6 O 0.05813(19) 0.90348(13) 0.62046(12) 0.0213(3) Uani 1 1 d . . . . .
H7B H 0.196(6) 0.590(4) 0.601(4) 0.107(14) Uiso 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O4 H4 109.5 . . ?
C4 O3 H3 109.5 . . ?
C11 N2 H2B 116.7 . . ?
C11 N2 C8 126.62(15) . . ?
C8 N2 H2B 116.7 . . ?
C7 O2 H2 109.5 . . ?
C9 N1 H1 118.5 . . ?
C8 N1 H1 118.5 . . ?
C8 N1 C9 123.07(15) . . ?
O4 C3 C2 123.78(15) . . ?
O4 C3 C4 116.62(14) . . ?
C2 C3 C4 119.60(16) . . ?
N1 C9 H9 120.2 . . ?
C10 C9 N1 119.59(16) . . ?
C10 C9 H9 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C1 119.67(16) . . ?
C1 C6 H6 120.2 . . ?
F1 C10 C11 116.08(15) . . ?
C9 C10 F1 121.66(15) . . ?
C9 C10 C11 122.24(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.07(16) . . ?
C4 C5 H5 119.5 . . ?
O2 C7 C1 113.24(15) . . ?
O1 C7 O2 123.06(16) . . ?
O1 C7 C1 123.70(16) . . ?
C6 C1 C7 121.53(16) . . ?
C2 C1 C6 119.38(16) . . ?
C2 C1 C7 119.08(15) . . ?
N2 C11 C10 113.22(15) . . ?
O6 C11 N2 121.93(15) . . ?
O6 C11 C10 124.85(15) . . ?
C3 C2 C1 120.92(16) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
O3 C4 C3 116.65(15) . . ?
O3 C4 C5 124.03(15) . . ?
C5 C4 C3 119.32(15) . . ?
O5 C8 N2 122.01(16) . . ?
O5 C8 N1 122.79(16) . . ?
N1 C8 N2 115.20(15) . . ?
H8A O8 H8B 109.4 . . ?
H7A O7 H7B 112.4 . . ?
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
F1 C10 1.348(2) . ?
O4 H4 0.8200 . ?
O4 C3 1.367(2) . ?
O3 H3 0.8200 . ?
O3 C4 1.361(2) . ?
N2 H2B 0.8600 . ?
N2 C11 1.371(2) . ?
N2 C8 1.378(2) . ?
O5 C8 1.223(2) . ?
O2 H2 0.8200 . ?
O2 C7 1.321(2) . ?
N1 H1 0.8600 . ?
N1 C9 1.369(2) . ?
N1 C8 1.360(2) . ?
O1 C7 1.216(2) . ?
C3 C2 1.378(2) . ?
C3 C4 1.406(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.333(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(3) . ?
C6 C1 1.395(2) . ?
C10 C11 1.440(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(2) . ?
C7 C1 1.482(2) . ?
C1 C2 1.393(2) . ?
C11 O6 1.236(2) . ?
C2 H2A 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8509 . ?
O7 H7A 0.8495 . ?
O7 H7B 0.89(4) . ?
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
O4 H4 O1 0.82 2.05 2.8527(17) 167.2 2_797
O3 H3 O8 0.82 1.92 2.7352(17) 174.7 1_666
N2 H2B O6 0.86 2.08 2.9247(19) 167.6 2_576
N1 H1 O4 0.86 2.12 2.9213(18) 155.5 .
N1 H1 O3 0.86 2.36 3.0110(19) 132.5 .
O8 H8A O7 0.85 1.97 2.7942(19) 163.8 .
O8 H8B O6 0.85 1.98 2.8160(17) 165.8 2_566
O7 H7A O5 0.85 1.82 2.6699(18) 175.9 1_545
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C10 C11 N2 -179.43(14) . . . . ?
F1 C10 C11 O6 1.3(3) . . . . ?
O4 C3 C2 C1 178.71(16) . . . . ?
O4 C3 C4 O3 1.2(2) . . . . ?
O4 C3 C4 C5 -178.19(15) . . . . ?
O2 C7 C1 C6 1.6(2) . . . . ?
O2 C7 C1 C2 -178.96(15) . . . . ?
N1 C9 C10 F1 -179.67(15) . . . . ?
N1 C9 C10 C11 -1.3(3) . . . . ?
O1 C7 C1 C6 -178.59(17) . . . . ?
O1 C7 C1 C2 0.8(3) . . . . ?
C9 N1 C8 N2 2.7(2) . . . . ?
C9 N1 C8 O5 -176.83(17) . . . . ?
C9 C10 C11 N2 2.1(2) . . . . ?
C9 C10 C11 O6 -177.11(17) . . . . ?
C6 C5 C4 O3 179.36(16) . . . . ?
C6 C5 C4 C3 -1.3(3) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C5 C6 C1 C7 -179.97(16) . . . . ?
C5 C6 C1 C2 0.6(3) . . . . ?
C7 C1 C2 C3 -179.18(15) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C11 N2 C8 O5 177.79(16) . . . . ?
C11 N2 C8 N1 -1.8(3) . . . . ?
C2 C3 C4 O3 -178.47(15) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C4 C3 C2 C1 -1.6(3) . . . . ?
C8 N2 C11 C10 -0.5(2) . . . . ?
C8 N2 C11 O6 178.74(16) . . . . ?
C8 N1 C9 C10 -1.3(3) . . . . ?
