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#$Date: 2023-09-28 10:25:49 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107562.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_8107562
loop_
_publ_author_name
'Barrientos, Claudio'
'Galdámez, Antonio'
'Moris, Silvana'
_publ_section_title
;
 The crystal structure of 5-nitronaphthoquinone, C10H5NO4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1515/ncrs-2023-0211
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C10 H5 N O4'
_chemical_formula_sum            'C10 H5 N O4'
_chemical_formula_weight         203.155
_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_Int_Tables_number      2
_cell_angle_alpha                110.132(2)
_cell_angle_beta                 106.157(3)
_cell_angle_gamma                94.770(3)
_cell_formula_units_Z            6
_cell_length_a                   9.2564(8)
_cell_length_b                   11.0464(9)
_cell_length_c                   14.8016(12)
_cell_measurement_reflns_used    6955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.34
_cell_volume                     1337.7(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33183
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             624.524
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.3822
_refine_diff_density_min         -0.3681
_refine_diff_density_rms         0.0671
_refine_ls_d_res_high            0.7983
_refine_ls_d_res_low             10.1387
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0358
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+0.6335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3217
_reflns_number_total             5487
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_j_ncrs-2023-0211_suppl_001.cif
_cod_data_source_block           5_nq
_cod_database_code               8107562
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7958.
The λ/2 correction factor is Not present.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C7B(H7B), C6B(H6B), C8C(H8C), C8A(H8A), C6A(H6A), C3B(H3B),
 C3A(H3A), C6C(H6C), C3C(H3C), C7A(H7A), C2B(H2B), C7C(H7C), C2A(H2A), C2C(H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
C1C C 0.8189(3) -0.0060(3) 1.0218(2) 0.0624(7) Uani 1.000000 .
C1B C 0.8013(3) 0.4327(3) 0.94615(18) 0.0602(7) Uani 1.000000 .
C1A C 0.8264(3) 0.5575(3) 0.6313(2) 0.0656(7) Uani 1.000000 .
C2B C 0.7121(4) 0.5346(3) 0.9383(2) 0.0789(9) Uani 1.000000 .
H2B H 0.7202(4) 0.6053(3) 0.9975(2) 0.0946(11) Uiso 1.000000 R
C2A C 0.7252(3) 0.5477(3) 0.5317(2) 0.0739(8) Uani 1.000000 .
H2A H 0.6624(3) 0.6088(3) 0.5294(2) 0.0887(10) Uiso 1.000000 R
C2C C 0.8341(4) 0.1051(3) 1.1149(2) 0.0784(9) Uani 1.000000 .
H2C H 0.9111(4) 0.1161(3) 1.1746(2) 0.0941(11) Uiso 1.000000 R
C3B C 0.6215(4) 0.5295(3) 0.8510(2) 0.0754(9) Uani 1.000000 .
H3B H 0.5681(4) 0.5971(3) 0.8504(2) 0.0905(10) Uiso 1.000000 R
C3A C 0.7208(3) 0.4552(3) 0.4456(2) 0.0684(8) Uani 1.000000 .
H3A H 0.6536(3) 0.4525(3) 0.3848(2) 0.0821(9) Uiso 1.000000 R
C3C C 0.7426(4) 0.1904(3) 1.1173(2) 0.0736(8) Uani 1.000000 .
H3C H 0.7567(4) 0.2594(3) 1.1787(2) 0.0883(10) Uiso 1.000000 R
C4B C 0.6010(3) 0.4217(2) 0.75449(19) 0.0553(6) Uani 1.000000 .
C4A C 0.8172(3) 0.3567(2) 0.44194(19) 0.0529(6) Uani 1.000000 .
C4C C 0.6198(3) 0.1803(3) 1.0269(2) 0.0604(7) Uani 1.000000 .
C5C C 0.5001(3) 0.0622(2) 0.83660(18) 0.0482(6) Uani 1.000000 .
C5B C 0.6817(3) 0.2112(2) 0.67086(16) 0.0457(5) Uani 1.000000 .
C5A C 1.0114(3) 0.2682(2) 0.54634(18) 0.0512(6) Uani 1.000000 .
C6B C 0.7745(3) 0.1204(2) 0.6723(2) 0.0588(7) Uani 1.000000 .
H6B H 0.7668(3) 0.0510(2) 0.6126(2) 0.0706(8) Uiso 1.000000 R
C6A C 1.1124(3) 0.2755(3) 0.6368(2) 0.0655(7) Uani 1.000000 .
H6A H 1.1747(3) 0.2138(3) 0.6380(2) 0.0787(9) Uiso 1.000000 R
C6C C 0.4883(3) -0.0350(3) 0.7459(2) 0.0652(7) Uani 1.000000 .
H6C H 0.4162(3) -0.0413(3) 0.6856(2) 0.0783(9) Uiso 1.000000 R
C7B C 0.8786(3) 0.1342(3) 0.7635(2) 0.0626(7) Uani 1.000000 .
H7B H 0.9438(3) 0.0747(3) 0.7652(2) 0.0751(9) Uiso 1.000000 R
C7A C 1.1198(3) 0.3758(3) 0.7256(2) 0.0714(8) Uani 1.000000 .
H7A H 1.1880(3) 0.3823(3) 0.7873(2) 0.0857(10) Uiso 1.000000 R
C7C C 0.5853(4) -0.1236(3) 0.7454(2) 0.0753(8) Uani 1.000000 .
H7C H 0.5790(4) -0.1899(3) 0.6843(2) 0.0903(10) Uiso 1.000000 R
C8B C 0.8878(3) 0.2347(3) 0.85228(19) 0.0559(6) Uani 1.000000 .
H8B H 0.9558(3) 0.2410(3) 0.91400(19) 0.0671(8) Uiso 1.000000 R
C8C C 0.6910(3) -0.1143(3) 0.8346(2) 0.0651(7) Uani 1.000000 .
H8C H 0.7549(3) -0.1750(3) 0.8336(2) 0.0781(9) Uiso 1.000000 R
C8A C 1.0273(3) 0.4664(3) 0.72374(19) 0.0628(7) Uani 1.000000 .
H8A H 1.0316(3) 0.5326(3) 0.78432(19) 0.0753(9) Uiso 1.000000 R
C9B C 0.7952(3) 0.3270(2) 0.84968(16) 0.0454(5) Uani 1.000000 .
C9C C 0.7031(3) -0.0155(2) 0.92578(18) 0.0484(6) Uani 1.000000 .
C9A C 0.9275(3) 0.4596(2) 0.63195(17) 0.0488(6) Uani 1.000000 .
C10B C 0.6922(2) 0.3181(2) 0.75754(16) 0.0410(5) Uani 1.000000 .
C10C C 0.6068(3) 0.0761(2) 0.92869(16) 0.0432(5) Uani 1.000000 .
C10A C 0.9188(3) 0.3599(2) 0.54060(16) 0.0443(5) Uani 1.000000 .
N1B N 0.5625(3) 0.1846(2) 0.57292(16) 0.0589(6) Uani 1.000000 .
N1C N 0.3932(3) 0.1528(2) 0.83158(19) 0.0638(6) Uani 1.000000 .
N1A N 1.0014(4) 0.1545(3) 0.45486(19) 0.0751(7) Uani 1.000000 .
O1C O 0.8964(3) -0.0899(2) 1.02191(19) 0.0946(8) Uani 1.000000 .
O1B O 0.8725(3) 0.4325(2) 1.02835(14) 0.0947(8) Uani 1.000000 .
O1A O 0.8271(3) 0.6412(2) 0.70996(18) 0.1060(9) Uani 1.000000 .
O2A O 0.8171(3) 0.2777(2) 0.36167(14) 0.0792(6) Uani 1.000000 .
O2B O 0.5156(3) 0.4185(2) 0.67494(16) 0.0938(8) Uani 1.000000 .
O2C O 0.5290(4) 0.2516(3) 1.0325(2) 0.1314(12) Uani 1.000000 .
O3A O 0.8975(4) 0.0609(2) 0.42725(19) 0.1095(9) Uani 1.000000 .
O3B O 0.5972(3) 0.2115(3) 0.50857(16) 0.0967(8) Uani 1.000000 .
O3C O 0.4323(3) 0.2530(3) 0.8264(3) 0.1441(14) Uani 1.000000 .
O4B O 0.4352(2) 0.1297(2) 0.56118(16) 0.0890(7) Uani 1.000000 .
O4A O 1.0981(3) 0.1581(3) 0.4153(2) 0.1204(10) Uani 1.000000 .
O4C O 0.2674(3) 0.1210(3) 0.8296(3) 0.1398(13) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O3B N1B O4B 124.3(2) . .
C5B N1B O4B 116.4(2) . .
C5B N1B O3B 119.1(2) . .
O4C N1C C5C 119.1(2) . .
O3C N1C C5C 119.9(2) . .
O3C N1C O4C 121.0(3) . .
O4A N1A O3A 125.0(3) . .
C5A N1A O3A 116.5(3) . .
C5A N1A O4A 118.4(3) . .
C4B C10B C9B 120.2(2) . .
C5B C10B C9B 117.40(19) . .
C5B C10B C4B 122.4(2) . .
C5C C10C C9C 117.1(2) . .
C4C C10C C9C 119.9(2) . .
C4C C10C C5C 123.0(2) . .
C4A C10A C9A 120.2(2) . .
C5A C10A C9A 117.3(2) . .
C5A C10A C4A 122.4(2) . .
C8B C9B C10B 120.5(2) . .
C1B C9B C10B 119.7(2) . .
C1B C9B C8B 119.7(2) . .
C1C C9C C10C 119.6(2) . .
C8C C9C C10C 120.5(2) . .
C8C C9C C1C 119.9(2) . .
C8A C9A C10A 120.4(2) . .
C1A C9A C10A 119.9(2) . .
C1A C9A C8A 119.7(2) . .
C10C C5C N1C 121.3(2) . .
C6C C5C N1C 116.0(2) . .
C6C C5C C10C 122.7(2) . .
C10B C4B O2B 121.2(2) . .
C3B C4B O2B 121.3(2) . .
C3B C4B C10B 117.4(2) . .
C10B C5B N1B 121.02(19) . .
C6B C5B N1B 116.4(2) . .
C6B C5B C10B 122.5(2) . .
C10A C4A O2A 121.3(2) . .
C3A C4A O2A 121.1(2) . .
C3A C4A C10A 117.5(2) . .
C10A C5A N1A 120.9(2) . .
C6A C5A N1A 116.4(2) . .
C6A C5A C10A 122.6(2) . .
H8B C8B C9B 120.08(14) . .
C7B C8B C9B 119.8(2) . .
C7B C8B H8B 120.08(14) . .
H7B C7B C8B 119.61(14) . .
C6B C7B C8B 120.8(2) . .
C6B C7B H7B 119.61(15) . .
C9C C1C O1C 120.5(3) . .
C2C C1C O1C 121.7(3) . .
C2C C1C C9C 117.8(2) . .
C9B C1B O1B 121.4(3) . .
C2B C1B O1B 121.1(3) . .
C2B C1B C9B 117.4(2) . .
C7B C6B C5B 118.8(2) . .
H6B C6B C5B 120.58(14) . .
H6B C6B C7B 120.58(15) . .
H8C C8C C9C 119.74(15) . .
C7C C8C C9C 120.5(2) . .
C7C C8C H8C 119.74(16) . .
H8A C8A C9A 119.84(15) . .
C7A C8A C9A 120.3(2) . .
C7A C8A H8A 119.84(16) . .
H6A C6A C5A 120.60(15) . .
C7A C6A C5A 118.8(2) . .
C7A C6A H6A 120.60(15) . .
C9A C1A O1A 121.0(3) . .
C2A C1A O1A 121.5(3) . .
C2A C1A C9A 117.5(2) . .
H3B C3B C4B 118.72(15) . .
C2B C3B C4B 122.6(3) . .
C2B C3B H3B 118.72(17) . .
H3A C3A C4A 118.73(15) . .
C2A C3A C4A 122.5(2) . .
C2A C3A H3A 118.73(16) . .
H6C C6C C5C 120.56(15) . .
C7C C6C C5C 118.9(2) . .
C7C C6C H6C 120.56(17) . .
O2C C4C C10C 120.9(3) . .
C3C C4C C10C 118.0(2) . .
C3C C4C O2C 121.1(3) . .
H3C C3C C4C 118.90(16) . .
C2C C3C C4C 122.2(3) . .
C2C C3C H3C 118.90(18) . .
C6A C7A C8A 120.5(2) . .
H7A C7A C8A 119.73(16) . .
H7A C7A C6A 119.73(15) . .
C3B C2B C1B 122.3(2) . .
H2B C2B C1B 118.85(15) . .
H2B C2B C3B 118.85(17) . .
C6C C7C C8C 120.3(3) . .
H7C C7C C8C 119.84(16) . .
H7C C7C C6C 119.84(17) . .
C3A C2A C1A 122.2(2) . .
H2A C2A C1A 118.91(15) . .
H2A C2A C3A 118.91(16) . .
C3C C2C C1C 122.2(3) . .
H2C C2C C1C 118.88(16) . .
H2C C2C C3C 118.88(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2A C4A 1.208(3) .
O4B N1B 1.217(3) .
N1B O3B 1.203(3) .
N1B C5B 1.473(3) .
O2B C4B 1.209(3) .
N1C C5C 1.470(3) .
N1C O4C 1.177(3) .
N1C O3C 1.170(3) .
O1C C1C 1.218(3) .
N1A O3A 1.220(4) .
N1A O4A 1.202(4) .
N1A C5A 1.470(3) .
C10B C9B 1.395(3) .
C10B C4B 1.484(3) .
C10B C5B 1.385(3) .
O1B C1B 1.213(3) .
O1A C1A 1.210(3) .
C10C C9C 1.401(3) .
C10C C5C 1.392(3) .
C10C C4C 1.476(3) .
C10A C9A 1.396(3) .
C10A C4A 1.488(3) .
C10A C5A 1.389(3) .
C9B C8B 1.389(3) .
C9B C1B 1.484(3) .
C9C C1C 1.488(3) .
C9C C8C 1.381(4) .
C9A C8A 1.388(3) .
C9A C1A 1.488(3) .
C5C C6C 1.369(4) .
C4B C3B 1.461(4) .
C5B C6B 1.375(3) .
C4A C3A 1.460(3) .
O2C C4C 1.199(3) .
C5A C6A 1.375(3) .
C8B H8B 0.9300 .
C8B C7B 1.373(4) .
C7B H7B 0.9300 .
C7B C6B 1.373(4) .
C1C C2C 1.457(4) .
C1B C2B 1.467(4) .
C6B H6B 0.9300 .
C8C H8C 0.9300 .
C8C C7C 1.371(4) .
C8A H8A 0.9300 .
C8A C7A 1.372(4) .
C6A H6A 0.9300 .
C6A C7A 1.376(4) .
C1A C2A 1.473(4) .
C3B H3B 0.9300 .
C3B C2B 1.310(4) .
C3A H3A 0.9300 .
C3A C2A 1.318(4) .
C6C H6C 0.9300 .
C6C C7C 1.382(4) .
C4C C3C 1.457(4) .
C3C H3C 0.9300 .
C3C C2C 1.317(4) .
C7A H7A 0.9300 .
C2B H2B 0.9300 .
C7C H7C 0.9300 .
C2A H2A 0.9300 .
C2C H2C 0.9300 .
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
O2A C4A C10A C9A 174.0(3) . . . .
O2A C4A C10A C5A -4.0(3) . . . .
O2A C4A C3A C2A -175.8(3) . . . .
O4B N1B C5B C10B -80.4(3) . . . .
O4B N1B C5B C6B 95.9(3) . . . .
N1B C5B C10B C9B 172.0(2) . . . .
N1B C5B C10B C4B -9.0(3) . . . .
N1B C5B C6B C7B -174.4(2) . . . .
O2B C4B C10B C9B 177.1(3) . . . .
O2B C4B C10B C5B -1.8(3) . . . .
O2B C4B C3B C2B 179.3(3) . . . .
N1C C5C C10C C9C 179.6(2) . . . .
N1C C5C C10C C4C 0.5(3) . . . .
N1C C5C C6C C7C -179.9(3) . . . .
O1C C1C C9C C10C 174.9(3) . . . .
O1C C1C C9C C8C -5.0(3) . . . .
O1C C1C C2C C3C -174.3(3) . . . .
N1A C5A C10A C9A 175.5(3) . . . .
N1A C5A C10A C4A -6.4(3) . . . .
N1A C5A C6A C7A -176.3(3) . . . .
C10B C9B C8B C7B 0.3(3) . . . .
C10B C9B C1B O1B 169.2(3) . . . .
C10B C9B C1B C2B -8.1(3) . . . .
C10B C4B C3B C2B -2.3(3) . . . .
C10B C5B C6B C7B 1.8(3) . . . .
O1B C1B C9B C8B -8.3(3) . . . .
O1B C1B C2B C3B -172.6(3) . . . .
O1A C1A C9A C10A 176.7(3) . . . .
O1A C1A C9A C8A -1.8(4) . . . .
O1A C1A C2A C3A -178.5(3) . . . .
C10C C9C C1C C2C -4.1(3) . . . .
C10C C9C C8C C7C 0.5(3) . . . .
C10C C5C C6C C7C 0.4(3) . . . .
C10C C4C C3C C2C -4.5(3) . . . .
C10A C9A C8A C7A 0.7(3) . . . .
C10A C9A C1A C2A -2.9(3) . . . .
C10A C4A C3A C2A 2.5(3) . . . .
C10A C5A C6A C7A 1.6(3) . . . .
C9B C8B C7B C6B -2.6(3) . . . .
C9B C1B C2B C3B 4.7(3) . . . .
C9C C1C C2C C3C 4.7(3) . . . .
C9C C8C C7C C6C -0.8(3) . . . .
C9A C8A C7A C6A -1.4(3) . . . .
C9A C1A C2A C3A 1.1(3) . . . .
C5C C6C C7C C8C 0.3(3) . . . .
C4B C3B C2B C1B 0.4(4) . . . .
C5B C6B C7B C8B 1.6(3) . . . .
C4A C3A C2A C1A -1.0(4) . . . .
O2C C4C C3C C2C 173.0(4) . . . .
C5A C6A C7A C8A 0.3(3) . . . .
C1C C2C C3C C4C -0.3(4) . . . .
