#------------------------------------------------------------------------------
#$Date: 2024-06-14 03:08:29 +0200 (Fri 14 de Jun de 2024) $
#$Revision: 292382 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248865.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_7248865
loop_
_publ_author_name
'Pisk, Jana'
'Vrdoljak, Višnja'
'Mandarić, Mirna'
'Hrenar, Tomica'
'Agustin, Dominique'
'Rubčić, Mirta'
_publ_section_title
;
 Impact of POM's coordination mode and Mo-hybrid constituents on the
 binding, stability, and catalytic properties of hybrid (pre)catalysts
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              19029
_journal_page_last               19040
_journal_paper_doi               10.1039/D4RA03563A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '4(C14 H14 Mo N3 O6), 2(Mo6 O19)'
_chemical_formula_sum            'C56 H56 Mo16 N12 O62'
_chemical_formula_weight         3424.16
_chemical_name_systematic
'bis((aquo)-dioxo-(N-(2-oxy-3-methoxybenzylidene)nicotinylhydrazonato)-molybdenum(vi)) hexamolybdate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.717(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.2569(3)
_cell_length_b                   9.2706(2)
_cell_length_c                   21.2974(5)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2690
_cell_measurement_theta_min      4.4450
_cell_volume                     2159.17(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   19.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00   72.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   57.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  179.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994  -57.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega  -34.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -57.0000 -120.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15865
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.927
_diffrn_reflns_theta_min         4.327
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7131
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_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)+(0.0265P)²+2.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5735
_reflns_number_total             7131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03563a2.cif
_cod_data_source_block           1Hw
_cod_database_code               7248865
_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   0.852
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.024) H7(0.023) H12(0.031) H6(0.027) H14A(0.038) H14B(0.038)
 H14C(0.038) H4(0.027) H5(0.031) H13(0.027)
 Fixed X: O12(0) H10(0.101592) H7(0.463409) H12(0.170148) H6(0.594594)
 H14A(0.593776) H14B(0.631855) H14C(0.722606) H4(0.696157) H5(0.704385)
 H13(0.278077)
 Fixed Y: O12(0) H10(0.741329) H7(0.83823) H12(1.2337) H6(0.77506)
 H14A(0.130365) H14B(0.044834) H14C(0.16217) H4(0.361765) H5(0.606667)
 H13(1.081266)
 Fixed Z: O12(0.5) H10(0.800935) H7(0.624041) H12(0.796641) H6(0.555615)
 H14A(0.544321) H14B(0.611367) H14C(0.59331) H4(0.536868) H5(0.51096)
 H13(0.745377)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mo1 Mo 0.32703(2) 0.49796(3) 0.70581(2) 0.01757(6) Uani 1 1 d . . . . .
Mo4 Mo 0.03896(2) 0.02090(3) 0.39844(2) 0.01821(7) Uani 1 1 d . . . . .
Mo2 Mo 0.20111(2) 0.06418(4) 0.54708(2) 0.02197(7) Uani 1 1 d . . . . .
Mo3 Mo -0.05639(3) 0.24084(3) 0.49597(2) 0.02170(7) Uani 1 1 d . . . . .
O12 O 0.000000 0.000000 0.500000 0.0127(6) Uani 1 2 d S T P . .
O10 O 0.18681(19) 0.0751(3) 0.45052(11) 0.0202(5) Uani 1 1 d . . . . .
O9 O 0.21204(19) -0.1365(3) 0.53487(11) 0.0227(5) Uani 1 1 d . . . . .
O13 O 0.0703(2) -0.1780(3) 0.41805(11) 0.0224(5) Uani 1 1 d . . . . .
O15 O -0.0303(2) 0.2075(3) 0.41164(12) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.2497(2) 0.6544(3) 0.74825(11) 0.0202(5) Uani 1 1 d . . . . .
O11 O 0.1134(2) 0.2484(3) 0.52989(13) 0.0272(5) Uani 1 1 d . . . . .
O6 O 0.5035(2) 0.5827(3) 0.78460(12) 0.0246(5) Uani 1 1 d D . . . .
O5 O 0.5809(2) 0.2472(2) 0.62053(11) 0.0200(5) Uani 1 1 d . . . . .
O1 O 0.4563(2) 0.4344(2) 0.66766(11) 0.0215(5) Uani 1 1 d . . . . .
O8 O 0.1373(2) 0.0419(3) 0.61866(11) 0.0278(6) Uani 1 1 d . . . . .
O4 O 0.3231(2) 0.3676(3) 0.76203(13) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.2021(2) 0.4687(3) 0.64530(14) 0.0358(7) Uani 1 1 d . . . . .
O14 O 0.0606(2) 0.0353(3) 0.32254(12) 0.0325(6) Uani 1 1 d . . . . .
N1 N 0.3820(2) 0.7136(3) 0.67252(13) 0.0182(5) Uani 1 1 d . . . . .
O16 O -0.1050(3) 0.4119(3) 0.49520(15) 0.0389(7) Uani 1 1 d . . . . .
O7 O 0.3478(2) 0.1117(4) 0.57588(13) 0.0399(7) Uani 1 1 d . . . . .
N2 N 0.3342(2) 0.8346(3) 0.69748(12) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.0524(3) 0.9353(4) 0.82838(15) 0.0278(7) Uani 1 1 d D . . . .
C2 C 0.5168(3) 0.4858(3) 0.62513(14) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.5854(3) 0.3852(4) 0.59856(15) 0.0181(6) Uani 1 1 d . . . . .
C8 C 0.2663(3) 0.7906(3) 0.73536(14) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.5187(3) 0.6322(4) 0.60803(15) 0.0185(6) Uani 1 1 d . . . . .
C10 C 0.1155(3) 0.8422(4) 0.79932(15) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.101592 0.741329 0.800935 0.024 Uiso 1 1 calc R . . . .
C7 C 0.4532(3) 0.7403(4) 0.63489(15) 0.0194(6) Uani 1 1 d . . . . .
H7 H 0.463409 0.838230 0.624041 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2007(3) 0.8949(3) 0.76708(14) 0.0172(6) Uani 1 1 d . . . . .
C12 C 0.1558(3) 1.1327(4) 0.79670(17) 0.0255(7) Uani 1 1 d . . . . .
H12 H 0.170148 1.233700 0.796641 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5908(3) 0.6758(4) 0.56609(16) 0.0223(7) Uani 1 1 d . . . . .
H6 H 0.594594 0.775060 0.555615 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6367(3) 0.1375(4) 0.58998(18) 0.0254(7) Uani 1 1 d . . . . .
H14A H 0.593776 0.130365 0.544321 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.631855 0.044834 0.611367 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.722606 0.162170 0.593310 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.6524(3) 0.4305(4) 0.55570(16) 0.0222(7) Uani 1 1 d . . . . .
H4 H 0.696157 0.361765 0.536868 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6566(3) 0.5761(4) 0.53976(17) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.704385 0.606667 0.510960 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2199(3) 1.0429(4) 0.76670(16) 0.0222(7) Uani 1 1 d . . . . .
H13 H 0.278077 1.081266 0.745377 0.027 Uiso 1 1 calc R . . . .
C11 C 0.0707(4) 1.0794(4) 0.82707(19) 0.0320(9) Uani 1 1 d . . . . .
H11 H 0.039(4) 1.137(5) 0.848(2) 0.044(13) Uiso 1 1 d . . . . .
H6A H 0.550(4) 0.516(4) 0.795(2) 0.047(15) Uiso 1 1 d D . . . .
H6B H 0.505(4) 0.638(4) 0.8140(16) 0.044(14) Uiso 1 1 d D . . . .
H3 H -0.001(4) 0.902(6) 0.847(2) 0.076(19) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mo Mo -1.6832 0.6857 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O6 79.91(9) . . ?
O2 Mo1 N1 71.49(10) . . ?
O1 Mo1 O2 149.65(10) . . ?
O1 Mo1 O6 79.18(9) . . ?
O1 Mo1 N1 81.19(10) . . ?
O4 Mo1 O2 96.28(11) . . ?
O4 Mo1 O6 84.07(11) . . ?
O4 Mo1 O1 103.16(11) . . ?
O4 Mo1 N1 154.33(12) . . ?
O3 Mo1 O2 95.05(11) . . ?
O3 Mo1 O6 169.79(12) . . ?
O3 Mo1 O1 101.85(12) . . ?
O3 Mo1 O4 105.42(14) . . ?
O3 Mo1 N1 98.23(12) . . ?
N1 Mo1 O6 71.79(9) . . ?
O10 Mo4 O12 78.70(7) . . ?
O10 Mo4 O13 92.20(10) . . ?
O10 Mo4 O15 90.36(10) . . ?
O10 Mo4 O8 154.10(10) . 3_556 ?
O13 Mo4 O12 77.31(7) . . ?
O13 Mo4 O15 152.73(10) . . ?
O13 Mo4 O8 83.31(10) . 3_556 ?
O15 Mo4 O12 76.59(7) . . ?
O15 Mo4 O8 82.62(11) . 3_556 ?
O8 Mo4 O12 75.42(7) 3_556 . ?
O14 Mo4 O12 177.39(9) . . ?
O14 Mo4 O10 103.86(11) . . ?
O14 Mo4 O13 102.95(12) . . ?
O14 Mo4 O15 102.76(12) . . ?
O14 Mo4 O8 102.00(11) . 3_556 ?
O10 Mo2 O12 74.95(6) . . ?
O9 Mo2 O12 77.11(6) . . ?
O9 Mo2 O10 84.35(10) . . ?
O9 Mo2 O11 151.47(10) . . ?
O11 Mo2 O12 75.35(7) . . ?
O11 Mo2 O10 81.48(10) . . ?
O8 Mo2 O12 78.34(7) . . ?
O8 Mo2 O10 153.06(10) . . ?
O8 Mo2 O9 93.11(11) . . ?
O8 Mo2 O11 88.55(11) . . ?
O7 Mo2 O12 176.02(10) . . ?
O7 Mo2 O10 101.07(12) . . ?
O7 Mo2 O9 102.63(13) . . ?
O7 Mo2 O11 104.32(14) . . ?
O7 Mo2 O8 105.64(12) . . ?
O9 Mo3 O12 75.75(7) 3_556 . ?
O13 Mo3 O12 76.18(7) 3_556 . ?
O13 Mo3 O9 84.49(10) 3_556 3_556 ?
O15 Mo3 O12 77.13(7) . . ?
O15 Mo3 O9 86.00(10) . 3_556 ?
O15 Mo3 O13 153.13(10) . 3_556 ?
O11 Mo3 O12 77.11(7) . . ?
O11 Mo3 O9 152.79(10) . 3_556 ?
O11 Mo3 O13 87.20(11) . 3_556 ?
O11 Mo3 O15 89.91(11) . . ?
O16 Mo3 O12 176.17(9) . . ?
O16 Mo3 O9 101.45(12) . 3_556 ?
O16 Mo3 O13 101.07(12) . 3_556 ?
O16 Mo3 O15 105.43(13) . . ?
O16 Mo3 O11 105.57(13) . . ?
Mo4 O12 Mo4 180.0 . 3_556 ?
Mo4 O12 Mo2 90.041(10) . . ?
Mo4 O12 Mo2 89.959(10) 3_556 . ?
Mo4 O12 Mo2 89.958(10) . 3_556 ?
Mo4 O12 Mo2 90.041(10) 3_556 3_556 ?
Mo4 O12 Mo3 89.753(10) . . ?
Mo4 O12 Mo3 89.754(10) 3_556 3_556 ?
Mo4 O12 Mo3 90.247(10) . 3_556 ?
Mo4 O12 Mo3 90.246(10) 3_556 . ?
Mo2 O12 Mo2 180.0 . 3_556 ?
Mo3 O12 Mo2 90.023(11) . 3_556 ?
Mo3 O12 Mo2 90.024(11) 3_556 . ?
Mo3 O12 Mo2 89.977(11) 3_556 3_556 ?
Mo3 O12 Mo2 89.977(11) . . ?
Mo3 O12 Mo3 179.999(15) 3_556 . ?
Mo4 O10 Mo2 116.18(11) . . ?
Mo2 O9 Mo3 116.59(11) . 3_556 ?
Mo4 O13 Mo3 116.12(11) . 3_556 ?
Mo3 O15 Mo4 115.82(12) . . ?
C8 O2 Mo1 120.03(19) . . ?
Mo3 O11 Mo2 117.40(12) . . ?
C3 O5 C14 117.0(3) . . ?
C2 O1 Mo1 137.2(2) . . ?
Mo2 O8 Mo4 116.25(12) . 3_556 ?
N2 N1 Mo1 115.55(19) . . ?
C7 N1 Mo1 128.7(2) . . ?
C7 N1 N2 115.7(3) . . ?
C8 N2 N1 108.6(3) . . ?
C11 N3 C10 121.4(3) . . ?
O1 C2 C3 116.7(3) . . ?
O1 C2 C1 123.9(3) . . ?
C1 C2 C3 119.4(3) . . ?
O5 C3 C2 114.4(3) . . ?
O5 C3 C4 125.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
O2 C8 C9 115.0(3) . . ?
N2 C8 O2 124.3(3) . . ?
N2 C8 C9 120.7(3) . . ?
C2 C1 C7 121.9(3) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 C7 118.7(3) . . ?
N3 C10 C9 119.8(3) . . ?
N1 C7 C1 124.5(3) . . ?
C10 C9 C8 118.3(3) . . ?
C13 C9 C8 123.3(3) . . ?
C13 C9 C10 118.4(3) . . ?
C13 C12 C11 120.7(3) . . ?
C5 C6 C1 120.8(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 119.7(3) . . ?
C12 C13 C9 120.2(3) . . ?
N3 C11 C12 119.5(3) . . ?
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
Mo1 O2 2.013(2) . ?
Mo1 O6 2.408(3) . ?
Mo1 O1 1.919(2) . ?
Mo1 O4 1.709(2) . ?
Mo1 O3 1.689(3) . ?
Mo1 N1 2.256(3) . ?
Mo4 O12 2.3147(3) . ?
Mo4 O10 1.838(2) . ?
Mo4 O13 1.905(2) . ?
Mo4 O15 1.945(2) . ?
Mo4 O8 2.017(2) 3_556 ?
Mo4 O14 1.696(2) . ?
Mo2 O12 2.3255(3) . ?
Mo2 O10 2.027(2) . ?
Mo2 O9 1.887(3) . ?
Mo2 O11 1.964(3) . ?
Mo2 O8 1.844(2) . ?
Mo2 O7 1.679(2) . ?
Mo3 O12 2.3172(3) . ?
Mo3 O9 1.972(2) 3_556 ?
Mo3 O13 1.963(2) 3_556 ?
Mo3 O15 1.912(2) . ?
Mo3 O11 1.877(2) . ?
Mo3 O16 1.677(3) . ?
O2 C8 1.315(4) . ?
O5 C3 1.367(4) . ?
O5 C14 1.430(4) . ?
O1 C2 1.343(4) . ?
N1 N2 1.403(4) . ?
N1 C7 1.285(4) . ?
N2 C8 1.301(4) . ?
N3 C10 1.356(4) . ?
N3 C11 1.353(5) . ?
C2 C3 1.411(4) . ?
C2 C1 1.407(4) . ?
C3 C4 1.380(4) . ?
C8 C9 1.474(4) . ?
C1 C7 1.441(4) . ?
C1 C6 1.401(4) . ?
C10 C9 1.394(4) . ?
C9 C13 1.389(5) . ?
C12 C13 1.357(5) . ?
C12 C11 1.369(6) . ?
C6 C5 1.383(5) . ?
C4 C5 1.396(5) . ?
