#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:49:37 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298209 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249802.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_7249802
loop_
_publ_author_name
'Wen, Xuemei'
'Li, Ying'
'Zhao, Yan'
'Li, Jing'
'Zeng, Hongmei'
'Zou, Guohong'
'Lin, Zhien'
_publ_section_title
;
 Histidine-directed synthesis and optical properties of two indium
 phosphite--oxalates with three-dimensional structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              903
_journal_page_last               907
_journal_paper_doi               10.1039/D4CE01135J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C9 H12 In2 N3 O14 P2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H13 In2 N3 O14.5 P2'
_chemical_formula_weight         686.80
_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     dual
_audit_creation_date             2024-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.8880(10)
_cell_angle_beta                 103.6910(10)
_cell_angle_gamma                104.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7050(2)
_cell_length_b                   10.4508(3)
_cell_length_c                   12.1060(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.18
_cell_volume                     957.24(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0134P)²+1.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3773
_reflns_number_total             4413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01135j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249802--7249803.cif.'
_cod_original_formula_sum        'C9 H13 In2 N3 O14.50 P2'
_cod_database_code               7249802
_shelx_shelxl_version_number     2018/3
_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   0.885
_shelx_estimated_absorpt_t_min   0.673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5)
3.a Riding coordinates:
 P1(H1), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C5(H5)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2A), N3(H3), C8(H8), C9(H9)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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
In1 In -0.07600(2) 0.35623(2) 0.63219(2) 0.01536(6) Uani 1 1 d . . . . .
In2 In 0.54344(2) 0.64006(2) 0.87442(2) 0.01514(6) Uani 1 1 d . . . . .
P1 P 0.20817(9) 0.42809(8) 0.90155(7) 0.01610(15) Uani 1 1 d . . . . .
H1 H 0.125566 0.464999 0.976857 0.012(7) Uiso 1 1 d R . . . .
P2 P 0.25314(9) 0.59385(8) 0.61852(7) 0.01628(15) Uani 1 1 d . . . . .
H2 H 0.194(4) 0.682(3) 0.683(3) 0.016(8) Uiso 1 1 d . . . . .
O1 O 0.0776(3) 0.3274(2) 0.7782(2) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.3129(3) 0.5650(2) 0.8991(2) 0.0248(5) Uani 1 1 d . . . . .
O3 O 0.3130(3) 0.3473(2) 0.95065(19) 0.0227(5) Uani 1 1 d . . . . .
O4 O 0.1255(2) 0.4458(2) 0.5790(2) 0.0215(5) Uani 1 1 d . . . . .
O5 O 0.4279(3) 0.6077(2) 0.69133(19) 0.0238(5) Uani 1 1 d . . . . .
O6 O 0.2615(3) 0.6303(3) 0.5078(2) 0.0265(5) Uani 1 1 d . . . . .
O7 O 0.5623(3) 0.4240(2) 0.7945(2) 0.0218(5) Uani 1 1 d . . . . .
O8 O 0.7152(3) 0.3139(2) 0.7054(2) 0.0215(5) Uani 1 1 d . . . . .
O9 O 0.7804(3) 0.6807(2) 0.8344(2) 0.0227(5) Uani 1 1 d . . . . .
O10 O 0.9365(3) 0.5708(2) 0.7489(2) 0.0248(5) Uani 1 1 d . . . . .
O11 O 0.5653(3) 0.8517(2) 0.9792(2) 0.0276(5) Uani 1 1 d . . . . .
O12 O 0.4601(4) 0.9350(3) 0.8409(2) 0.0403(7) Uani 1 1 d . . . . .
O13 O -0.0773(3) 0.1606(2) 0.5097(2) 0.0232(5) Uani 1 1 d . . . . .
O14 O -0.3533(3) 0.0441(3) 0.4404(2) 0.0308(6) Uani 1 1 d . . . . .
N1 N -0.3603(3) -0.1353(3) 0.2335(2) 0.0226(6) Uani 1 1 d . . . . .
H1A H -0.352205 -0.207162 0.175074 0.027 Uiso 1 1 calc GR . . . .
H1B H -0.405445 -0.082810 0.199384 0.027 Uiso 1 1 calc GR . . . .
H1C H -0.425197 -0.170140 0.271610 0.027 Uiso 1 1 calc GR . . . .
N2 N 0.1847(3) 0.2194(3) 0.4110(3) 0.0305(7) Uani 1 1 d . . . . .
H2A H 0.138957 0.280261 0.440137 0.037 Uiso 1 1 calc R . . . .
N3 N 0.3713(4) 0.1275(4) 0.3838(4) 0.0510(10) Uani 1 1 d . . . . .
H3 H 0.467328 0.116343 0.390727 0.061 Uiso 1 1 calc R . . . .
C1 C 0.6858(3) 0.4236(3) 0.7583(3) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.8110(3) 0.5718(3) 0.7817(3) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.5063(4) 0.9394(3) 0.9463(3) 0.0228(7) Uani 1 1 d . . . . .
C4 C -0.2130(4) 0.0611(3) 0.4324(3) 0.0188(6) Uani 1 1 d . . . . .
C5 C -0.1899(4) -0.0445(3) 0.3243(3) 0.0200(6) Uani 1 1 d . . . . .
H5 H -0.135597 -0.105393 0.353726 0.024 Uiso 1 1 calc R . . . .
C6 C -0.0864(4) 0.0249(4) 0.2580(3) 0.0268(7) Uani 1 1 d . . . . .
H6A H -0.109996 -0.045997 0.176719 0.032 Uiso 1 1 calc R . . . .
H6B H -0.123944 0.101546 0.246729 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0989(4) 0.0839(4) 0.3223(3) 0.0259(7) Uani 1 1 d . . . . .
C8 C 0.2188(5) 0.0264(4) 0.3061(4) 0.0456(11) Uani 1 1 d . . . . .
H8 H 0.201314 -0.065159 0.251993 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3479(4) 0.2421(5) 0.4450(4) 0.0410(10) Uani 1 1 d . . . . .
H9 H 0.431712 0.326229 0.503014 0.049 Uiso 1 1 calc R . . . .
O15 O 0.1772(10) -0.2015(9) 0.0141(8) 0.111(4) Uani 0.5 1 d . . P . .
H15A H 0.238422 -0.187257 -0.029199 0.166 Uiso 0.5 1 d R . P . .
H15B H 0.147642 -0.128117 0.033021 0.166 Uiso 0.5 1 d R . P . .
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'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 '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
O1 In1 O4 94.51(9) . . ?
O1 In1 O6 171.25(9) . 2_566 ?
O1 In1 O8 89.01(9) . 1_455 ?
O1 In1 O10 94.11(9) . 1_455 ?
O1 In1 O13 88.85(9) . . ?
O4 In1 O8 166.82(8) . 1_455 ?
O4 In1 O10 91.61(8) . 1_455 ?
O4 In1 O13 83.23(8) . . ?
O6 In1 O4 94.23(8) 2_566 . ?
O6 In1 O8 82.59(8) 2_566 1_455 ?
O6 In1 O10 86.18(9) 2_566 1_455 ?
O6 In1 O13 91.65(9) 2_566 . ?
O8 In1 O10 75.45(7) 1_455 1_455 ?
O13 In1 O8 109.58(8) . 1_455 ?
O13 In1 O10 174.24(8) . 1_455 ?
O2 In2 O3 93.32(9) . 2_667 ?
O2 In2 O7 95.06(8) . . ?
O2 In2 O9 170.37(8) . . ?
O2 In2 O11 89.12(9) . . ?
O3 In2 O7 87.01(8) 2_667 . ?
O3 In2 O9 86.76(8) 2_667 . ?
O5 In2 O2 92.88(8) . . ?
O5 In2 O3 170.11(8) . 2_667 ?
O5 In2 O7 84.78(9) . . ?
O5 In2 O9 85.84(8) . . ?
O5 In2 O11 105.14(9) . . ?
O9 In2 O7 75.32(7) . . ?
O11 In2 O3 82.65(8) . 2_667 ?
O11 In2 O7 169.05(8) . . ?
O11 In2 O9 100.43(8) . . ?
O1 P1 H1 106.6 . . ?
O1 P1 O2 113.49(13) . . ?
O1 P1 O3 108.97(13) . . ?
O2 P1 H1 106.5 . . ?
O2 P1 O3 113.36(12) . . ?
O3 P1 H1 107.5 . . ?
O4 P2 H2 105.3(13) . . ?
O5 P2 H2 112.1(13) . . ?
O5 P2 O4 112.52(13) . . ?
O5 P2 O6 108.68(12) . . ?
O6 P2 H2 107.2(14) . . ?
O6 P2 O4 110.94(13) . . ?
P1 O1 In1 134.01(14) . . ?
P1 O2 In2 136.75(13) . . ?
P1 O3 In2 137.66(13) . 2_667 ?
P2 O4 In1 136.02(13) . . ?
P2 O5 In2 133.48(13) . . ?
P2 O6 In1 131.67(12) . 2_566 ?
C1 O7 In2 114.47(18) . . ?
C1 O8 In1 113.70(18) . 1_655 ?
C2 O9 In2 115.32(19) . . ?
C2 O10 In1 114.27(19) . 1_655 ?
C3 O11 In2 130.3(2) . . ?
C4 O13 In1 122.55(18) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C7 N2 H2A 125.1 . . ?
C9 N2 H2A 125.1 . . ?
C9 N2 C7 109.9(3) . . ?
C8 N3 H3 125.4 . . ?
C9 N3 H3 125.4 . . ?
C9 N3 C8 109.3(3) . . ?
O7 C1 C2 117.0(3) . . ?
O8 C1 O7 124.9(3) . . ?
O8 C1 C2 118.1(2) . . ?
O9 C2 O10 125.6(3) . . ?
O9 C2 C1 117.7(2) . . ?
O10 C2 C1 116.7(3) . . ?
O11 C3 C3 114.3(4) . 2_677 ?
O12 C3 O11 126.0(3) . . ?
O12 C3 C3 119.7(4) . 2_677 ?
O13 C4 C5 114.6(2) . . ?
O14 C4 O13 125.8(3) . . ?
O14 C4 C5 119.5(3) . . ?
N1 C5 C4 107.3(2) . . ?
N1 C5 H5 108.9 . . ?
N1 C5 C6 108.1(2) . . ?
C4 C5 H5 108.9 . . ?
C4 C5 C6 114.6(3) . . ?
C6 C5 H5 108.9 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.2(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N2 C7 C6 124.5(3) . . ?
C8 C7 N2 104.9(3) . . ?
C8 C7 C6 130.5(3) . . ?
N3 C8 H8 126.2 . . ?
C7 C8 N3 107.6(3) . . ?
C7 C8 H8 126.2 . . ?
N2 C9 H9 125.9 . . ?
N3 C9 N2 108.3(4) . . ?
N3 C9 H9 125.9 . . ?
H15A O15 H15B 104.5 . . ?
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
In1 O1 2.100(2) . ?
In1 O4 2.116(2) . ?
In1 O6 2.112(2) 2_566 ?
In1 O8 2.2127(19) 1_455 ?
In1 O10 2.214(2) 1_455 ?
In1 O13 2.121(2) . ?
In2 O2 2.097(2) . ?
In2 O3 2.135(2) 2_667 ?
In2 O5 2.088(2) . ?
In2 O7 2.230(2) . ?
In2 O9 2.201(2) . ?
In2 O11 2.120(2) . ?
P1 H1 1.3137 . ?
P1 O1 1.510(2) . ?
P1 O2 1.511(2) . ?
P1 O3 1.525(2) . ?
P2 H2 1.30(3) . ?
P2 O4 1.522(2) . ?
P2 O5 1.514(2) . ?
P2 O6 1.515(2) . ?
O7 C1 1.253(3) . ?
O8 C1 1.248(3) . ?
O9 C2 1.247(3) . ?
O10 C2 1.248(3) . ?
O11 C3 1.273(4) . ?
O12 C3 1.226(4) . ?
O13 C4 1.278(4) . ?
O14 C4 1.221(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.488(4) . ?
N2 H2A 0.8600 . ?
N2 C7 1.374(4) . ?
N2 C9 1.320(4) . ?
N3 H3 0.8600 . ?
N3 C8 1.371(5) . ?
N3 C9 1.292(5) . ?
C1 C2 1.560(4) . ?
C3 C3 1.559(6) 2_677 ?
C4 C5 1.523(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.538(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.488(4) . ?
C7 C8 1.349(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?
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
_geom_hbond_publ_flag
N1 H1A O3 0.89 1.92 2.809(3) 173.6 2_556 yes
N1 H1B O11 0.89 2.47 2.944(4) 113.6 1_444 yes
N1 H1B O12 0.89 1.89 2.760(4) 166.4 2_566 yes
N1 H1C O7 0.89 2.41 2.971(3) 121.2 2_556 yes
N2 H2A O4 0.86 2.06 2.852(3) 153.0 . yes
N3 H3 O14 0.86 1.94 2.753(4) 156.5 1_655 yes
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
In1 O8 C1 O7 171.5(2) 1_655 . . . ?
In1 O8 C1 C2 -8.4(3) 1_655 . . . ?
In1 O10 C2 O9 -170.7(2) 1_655 . . . ?
In1 O10 C2 C1 11.5(3) 1_655 . . . ?
In1 O13 C4 O14 -22.5(4) . . . . ?
In1 O13 C4 C5 159.1(2) . . . . ?
In2 O7 C1 O8 -176.3(2) . . . . ?
In2 O7 C1 C2 3.6(3) . . . . ?
In2 O9 C2 O10 178.7(2) . . . . ?
In2 O9 C2 C1 -3.6(3) . . . . ?
In2 O11 C3 O12 -20.4(5) . . . . ?
In2 O11 C3 C3 159.1(2) . . . 2_677 ?
O1 P1 O2 In2 -93.4(2) . . . . ?
O1 P1 O3 In2 -153.31(18) . . . 2_667 ?
O2 P1 O1 In1 -36.1(2) . . . . ?
O2 P1 O3 In2 79.3(2) . . . 2_667 ?
O3 P1 O1 In1 -163.45(17) . . . . ?
O3 P1 O2 In2 31.6(2) . . . . ?
O4 P2 O5 In2 -79.1(2) . . . . ?
O4 P2 O6 In1 58.5(2) . . . 2_566 ?
O5 P2 O4 In1 106.59(19) . . . . ?
O5 P2 O6 In1 -177.27(17) . . . 2_566 ?
O6 P2 O4 In1 -131.41(18) . . . . ?
O6 P2 O5 In2 157.65(17) . . . . ?
O7 C1 C2 O9 -0.1(4) . . . . ?
O7 C1 C2 O10 177.9(3) . . . . ?
O8 C1 C2 O9 179.8(3) . . . . ?
O8 C1 C2 O10 -2.2(4) . . . . ?
O13 C4 C5 N1 -169.9(3) . . . . ?
O13 C4 C5 C6 -49.9(4) . . . . ?
O14 C4 C5 N1 11.5(4) . . . . ?
O14 C4 C5 C6 131.5(3) . . . . ?
N1 C5 C6 C7 -162.8(3) . . . . ?
N2 C7 C8 N3 -0.3(5) . . . . ?
C4 C5 C6 C7 77.6(4) . . . . ?
C5 C6 C7 N2 -86.6(4) . . . . ?
C5 C6 C7 C8 96.9(5) . . . . ?
C6 C7 C8 N3 176.6(4) . . . . ?
C7 N2 C9 N3 -0.9(5) . . . . ?
C8 N3 C9 N2 0.6(5) . . . . ?
C9 N2 C7 C6 -176.5(3) . . . . ?
C9 N2 C7 C8 0.7(4) . . . . ?
C9 N3 C8 C7 -0.2(5) . . . . ?
