#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011279.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_7011279
loop_
_publ_author_name
'Barbara Modec'
'Jurij V. Brenčič'
'Jon Zubieta'
_publ_section_title
;
 A templated synthesis of tetranuclear polyoxoalkoxymolybdates(V).
 Bromo coordinated oxomolybdenum(V) clusters: known core structure with
 new ligands. Oxidation to the Lindquist anion
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1500
_journal_page_last               1507
_journal_paper_doi               10.1039/b110062a
_journal_year                    2002
_chemical_formula_sum            'C24 H30 Br2 Mo4 N4 O10'
_chemical_formula_weight         1078.10
_chemical_name_systematic
; 
Dibromo-di-μ₂-ethoxo-di-μ₃-
oxo-di-μ₂-oxo-tetraoxotetrapyridine
tetramolybdenum(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8953(3)
_cell_length_b                   16.9472(4)
_cell_length_c                   14.4907(3)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3375.96(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13525
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.324
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0480
_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)+(0.0815P)²+9.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                5919
_reflns_number_total             7607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110062a.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+9.4586P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+9.4586P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7011279
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.97954(4) -0.59073(3) 1.03831(3) 0.03619(15) Uani 1 d . . .
Mo2 Mo -0.85490(4) -0.55421(3) 0.92970(3) 0.04169(16) Uani 1 d . . .
Mo3 Mo -0.43140(4) -0.01083(3) 0.91871(3) 0.03648(15) Uani 1 d . . .
Mo4 Mo -0.36114(4) 0.10151(3) 1.02939(4) 0.04034(15) Uani 1 d . . .
O1 O -0.9931(3) -0.6875(3) 1.0141(3) 0.0515(11) Uani 1 d . . .
O2 O -0.8455(4) -0.6453(3) 0.8851(3) 0.0573(12) Uani 1 d . . .
O3 O -0.4064(3) 0.0231(3) 0.8159(3) 0.0469(10) Uani 1 d . . .
O4 O -0.3251(4) 0.1591(3) 0.9461(3) 0.0518(11) Uani 1 d . . .
O5 O -1.1278(3) -0.5744(3) 1.0493(3) 0.0423(9) Uani 1 d . . .
O6 O -0.8423(3) -0.5692(3) 1.0633(3) 0.0448(10) Uani 1 d . . .
O7 O -0.9978(3) -0.5339(2) 0.9174(3) 0.0384(8) Uani 1 d . . .
O8 O -0.3142(3) -0.0037(2) 1.0071(3) 0.0444(9) Uani 1 d . . .
O9 O -0.5677(3) -0.0558(3) 0.8558(3) 0.0431(9) Uani 1 d . . .
O10 O -0.4993(3) 0.0759(2) 0.9767(3) 0.0371(8) Uani 1 d . . .
N1 N -0.9607(4) -0.6196(3) 1.1901(3) 0.0432(11) Uani 1 d . . .
N2 N -0.8647(4) -0.5154(4) 0.7789(4) 0.0544(14) Uani 1 d . . .
N3 N -0.3649(4) -0.1256(3) 0.8891(4) 0.0465(12) Uani 1 d . . .
N4 N -0.4153(4) 0.2164(3) 1.0840(4) 0.0485(12) Uani 1 d . . .
Br2 Br -0.67309(7) -0.52960(7) 0.94898(9) 0.0903(3) Uani 1 d . . .
Br4 Br -0.20248(7) 0.12077(6) 1.14324(7) 0.0758(3) Uani 1 d . . .
C11 C -0.9054(5) -0.5758(4) 1.2526(4) 0.0484(14) Uani 1 d . . .
H11 H -0.8791 -0.5290 1.2338 0.058 Uiso 1 calc R . .
C12 C -0.8857(6) -0.5984(6) 1.3464(5) 0.067(2) Uani 1 d . . .
H12 H -0.8455 -0.5680 1.3894 0.081 Uiso 1 calc R . .
C13 C -0.9272(6) -0.6667(5) 1.3736(5) 0.066(2) Uani 1 d . . .
H13 H -0.9149 -0.6831 1.4354 0.079 Uiso 1 calc R . .
C14 C -0.9854(7) -0.7096(5) 1.3107(5) 0.067(2) Uani 1 d . . .
H14 H -1.0148 -0.7551 1.3290 0.080 Uiso 1 calc R . .
C15 C -1.0014(6) -0.6859(4) 1.2189(5) 0.0559(17) Uani 1 d . . .
H15 H -1.0412 -0.7163 1.1756 0.067 Uiso 1 calc R . .
C21 C -0.8213(6) -0.4499(6) 0.7516(6) 0.072(2) Uani 1 d . . .
H21 H -0.7876 -0.4167 0.7961 0.087 Uiso 1 calc R . .
C22 C -0.8266(7) -0.4316(8) 0.6571(7) 0.088(3) Uani 1 d . . .
H22 H -0.7971 -0.3860 0.6393 0.106 Uiso 1 calc R . .
C23 C -0.8742(9) -0.4797(9) 0.5909(7) 0.102(4) Uani 1 d . . .
H23 H -0.8762 -0.4681 0.5279 0.122 Uiso 1 calc R . .
C24 C -0.9193(9) -0.5453(8) 0.6186(6) 0.095(4) Uani 1 d . . .
H24 H -0.9529 -0.5789 0.5745 0.114 Uiso 1 calc R . .
C25 C -0.9146(7) -0.5617(7) 0.7131(6) 0.075(2) Uani 1 d . . .
H25 H -0.9468 -0.6058 0.7314 0.090 Uiso 1 calc R . .
C31 C -0.3474(7) -0.1429(5) 0.8024(6) 0.068(2) Uani 1 d . . .
H31 H -0.3702 -0.1086 0.7540 0.082 Uiso 1 calc R . .
C32 C -0.2970(8) -0.2094(6) 0.7825(8) 0.088(3) Uani 1 d . . .
H32 H -0.2844 -0.2194 0.7223 0.106 Uiso 1 calc R . .
C33 C -0.2655(7) -0.2614(5) 0.8561(8) 0.081(3) Uani 1 d . . .
H33 H -0.2318 -0.3071 0.8454 0.098 Uiso 1 calc R . .
C34 C -0.2848(7) -0.2441(5) 0.9440(8) 0.081(3) Uani 1 d . . .
H34 H -0.2652 -0.2779 0.9937 0.097 Uiso 1 calc R . .
C35 C -0.3339(6) -0.1755(5) 0.9570(6) 0.0614(18) Uani 1 d . . .
H35 H -0.3459 -0.1635 1.0169 0.074 Uiso 1 calc R . .
C41 C -0.4527(6) 0.2701(4) 1.0208(6) 0.0622(19) Uani 1 d . . .
H41 H -0.4620 0.2561 0.9581 0.075 Uiso 1 calc R . .
C42 C -0.4777(7) 0.3445(5) 1.0448(7) 0.075(2) Uani 1 d . . .
H42 H -0.5054 0.3801 0.9996 0.090 Uiso 1 calc R . .
C43 C -0.4613(7) 0.3652(5) 1.1360(8) 0.082(3) Uani 1 d . . .
H43 H -0.4758 0.4160 1.1538 0.098 Uiso 1 calc R . .
C44 C -0.4247(8) 0.3131(5) 1.1998(7) 0.078(3) Uani 1 d . . .
H44 H -0.4147 0.3271 1.2626 0.094 Uiso 1 calc R . .
C45 C -0.4013(7) 0.2375(5) 1.1731(6) 0.067(2) Uani 1 d . . .
H45 H -0.3755 0.2013 1.2183 0.080 Uiso 1 calc R . .
C51 C -1.1977(6) -0.6358(5) 1.0197(6) 0.069(2) Uani 1 d . . .
H51A H -1.2574 -0.6256 1.0448 0.082 Uiso 1 calc R . .
H51B H -1.1722 -0.6863 1.0436 0.082 Uiso 1 calc R . .
C52 C -1.2183(8) -0.6389(9) 0.9162(8) 0.105(4) Uani 1 d . . .
H52A H -1.2438 -0.5890 0.8927 0.158 Uiso 1 calc R . .
H52B H -1.2652 -0.6796 0.8975 0.158 Uiso 1 calc R . .
H52C H -1.1593 -0.6501 0.8915 0.158 Uiso 1 calc R . .
C91 C -0.6090(6) -0.0302(5) 0.7651(5) 0.0616(19) Uani 1 d . . .
H91A H -0.6629 -0.0645 0.7415 0.074 Uiso 1 calc R . .
H91B H -0.5606 -0.0343 0.7235 0.074 Uiso 1 calc R . .
C92 C -0.6445(7) 0.0529(6) 0.7654(7) 0.084(3) Uani 1 d . . .
H92A H -0.6749 0.0670 0.7039 0.125 Uiso 1 calc R . .
H92B H -0.5906 0.0875 0.7844 0.125 Uiso 1 calc R . .
H92C H -0.6908 0.0576 0.8082 0.125 Uiso 1 calc R . .
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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Mo1 O6 107.6(2) . . ?
O1 Mo1 O7 107.1(2) . . ?
O6 Mo1 O7 94.01(17) . . ?
O1 Mo1 O5 93.6(2) . . ?
O6 Mo1 O5 156.05(18) . . ?
O7 Mo1 O5 90.11(16) . . ?
O1 Mo1 N1 89.2(2) . . ?
O6 Mo1 N1 83.40(18) . . ?
O7 Mo1 N1 163.53(19) . . ?
O5 Mo1 N1 86.00(17) . . ?
O1 Mo1 O7 164.09(19) . 3_347 ?
O6 Mo1 O7 86.78(17) . 3_347 ?
O7 Mo1 O7 77.89(17) . 3_347 ?
O5 Mo1 O7 71.03(16) . 3_347 ?
N1 Mo1 O7 85.72(17) . 3_347 ?
O1 Mo1 Mo2 99.89(16) . . ?
O6 Mo1 Mo2 48.24(12) . . ?
O7 Mo1 Mo2 49.86(11) . . ?
O5 Mo1 Mo2 139.90(12) . . ?
N1 Mo1 Mo2 131.39(14) . . ?
O7 Mo1 Mo2 94.78(10) 3_347 . ?
O2 Mo2 O6 105.2(2) . . ?
O2 Mo2 O7 104.8(2) . . ?
O6 Mo2 O7 93.22(16) . . ?
O2 Mo2 O5 165.5(2) . 3_347 ?
O6 Mo2 O5 89.25(18) . 3_347 ?
O7 Mo2 O5 73.52(16) . 3_347 ?
O2 Mo2 N2 83.9(2) . . ?
O6 Mo2 N2 170.5(2) . . ?
O7 Mo2 N2 86.83(18) . . ?
O5 Mo2 N2 81.7(2) 3_347 . ?
O2 Mo2 Br2 93.53(18) . . ?
O6 Mo2 Br2 88.14(13) . . ?
O7 Mo2 Br2 160.57(13) . . ?
O5 Mo2 Br2 87.12(11) 3_347 . ?
N2 Mo2 Br2 88.70(16) . . ?
O2 Mo2 Mo1 96.33(17) . . ?
O6 Mo2 Mo1 47.88(13) . . ?
O7 Mo2 Mo1 49.37(11) . . ?
O5 Mo2 Mo1 93.20(11) 3_347 . ?
N2 Mo2 Mo1 134.95(16) . . ?
Br2 Mo2 Mo1 135.97(4) . . ?
O3 Mo3 O8 107.7(2) . . ?
O3 Mo3 O10 107.00(19) . . ?
O8 Mo3 O10 94.57(16) . . ?
O3 Mo3 O9 91.6(2) . . ?
O8 Mo3 O9 157.76(18) . . ?
O10 Mo3 O9 89.91(16) . . ?
O3 Mo3 O10 161.4(2) . 3_457 ?
O8 Mo3 O10 89.20(17) . 3_457 ?
O10 Mo3 O10 78.39(17) . 3_457 ?
O9 Mo3 O10 70.37(15) . 3_457 ?
O3 Mo3 N3 89.0(2) . . ?
O8 Mo3 N3 81.27(19) . . ?
O10 Mo3 N3 163.93(19) . . ?
O9 Mo3 N3 88.43(18) . . ?
O10 Mo3 N3 86.01(18) 3_457 . ?
O3 Mo3 Mo4 100.93(16) . . ?
O8 Mo3 Mo4 48.27(12) . . ?
O10 Mo3 Mo4 49.94(12) . . ?
O9 Mo3 Mo4 139.82(12) . . ?
O10 Mo3 Mo4 96.03(10) 3_457 . ?
N3 Mo3 Mo4 129.34(14) . . ?
O4 Mo4 O8 105.7(2) . . ?
O4 Mo4 O10 102.7(2) . . ?
O8 Mo4 O10 93.69(17) . . ?
O4 Mo4 O9 163.88(19) . 3_457 ?
O8 Mo4 O9 90.10(17) . 3_457 ?
O10 Mo4 O9 72.60(15) . 3_457 ?
O4 Mo4 N4 84.3(2) . . ?
O8 Mo4 N4 169.0(2) . . ?
O10 Mo4 N4 88.32(18) . . ?
O9 Mo4 N4 80.17(18) 3_457 . ?
O4 Mo4 Br4 93.99(18) . . ?
O8 Mo4 Br4 86.88(14) . . ?
O10 Mo4 Br4 162.42(11) . . ?
O9 Mo4 Br4 89.84(11) 3_457 . ?
N4 Mo4 Br4 87.95(15) . . ?
O4 Mo4 Mo3 96.16(16) . . ?
O8 Mo4 Mo3 47.70(13) . . ?
O10 Mo4 Mo3 49.58(11) . . ?
O9 Mo4 Mo3 92.26(11) 3_457 . ?
N4 Mo4 Mo3 137.11(14) . . ?
Br4 Mo4 Mo3 134.51(3) . . ?
C51 O5 Mo1 120.3(5) . . ?
C51 O5 Mo2 131.8(4) . 3_347 ?
Mo1 O5 Mo2 105.47(18) . 3_347 ?
Mo1 O6 Mo2 83.88(16) . . ?
Mo1 O7 Mo2 80.78(14) . . ?
Mo1 O7 Mo1 102.11(17) . 3_347 ?
Mo2 O7 Mo1 108.41(18) . 3_347 ?
Mo3 O8 Mo4 84.04(17) . . ?
C91 O9 Mo3 120.2(4) . . ?
C91 O9 Mo4 129.9(4) . 3_457 ?
Mo3 O9 Mo4 105.85(17) . 3_457 ?
Mo3 O10 Mo4 80.49(14) . . ?
Mo3 O10 Mo3 101.61(17) . 3_457 ?
Mo4 O10 Mo3 109.61(17) . 3_457 ?
C11 N1 C15 118.8(6) . . ?
C11 N1 Mo1 121.6(4) . . ?
C15 N1 Mo1 119.5(5) . . ?
C21 N2 C25 118.5(7) . . ?
C21 N2 Mo2 123.7(6) . . ?
C25 N2 Mo2 117.8(6) . . ?
C35 N3 C31 118.2(6) . . ?
C35 N3 Mo3 121.1(5) . . ?
C31 N3 Mo3 120.5(5) . . ?
C45 N4 C41 118.0(7) . . ?
C45 N4 Mo4 124.2(5) . . ?
C41 N4 Mo4 117.3(5) . . ?
N1 C11 C12 121.3(7) . . ?
C13 C12 C11 118.6(8) . . ?
C14 C13 C12 119.8(7) . . ?
C13 C14 C15 119.7(8) . . ?
N1 C15 C14 121.6(7) . . ?
N2 C21 C22 120.6(10) . . ?
C23 C22 C21 120.8(11) . . ?
C22 C23 C24 118.6(9) . . ?
C23 C24 C25 119.6(11) . . ?
N2 C25 C24 121.8(11) . . ?
N3 C31 C32 122.6(9) . . ?
C31 C32 C33 117.8(9) . . ?
C34 C33 C32 119.3(8) . . ?
C35 C34 C33 118.4(9) . . ?
N3 C35 C34 123.7(8) . . ?
N4 C41 C42 122.7(8) . . ?
C43 C42 C41 118.3(9) . . ?
C44 C43 C42 120.2(8) . . ?
C43 C44 C45 120.0(9) . . ?
N4 C45 C44 120.9(9) . . ?
O5 C51 C52 110.3(8) . . ?
O9 C91 C92 112.0(7) . . ?
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 O1 1.682(5) . ?
Mo1 O6 1.924(4) . ?
Mo1 O7 1.983(4) . ?
Mo1 O5 2.107(4) . ?
Mo1 N1 2.232(5) . ?
Mo1 O7 2.243(4) 3_347 ?
Mo1 Mo2 2.5795(7) . ?
Mo2 O2 1.686(5) . ?
Mo2 O6 1.935(4) . ?
Mo2 O7 1.998(4) . ?
Mo2 O5 2.218(4) 3_347 ?
Mo2 N2 2.267(5) . ?
Mo2 Br2 2.5355(11) . ?
Mo3 O3 1.679(4) . ?
Mo3 O8 1.924(4) . ?
Mo3 O10 1.997(4) . ?
Mo3 O9 2.121(4) . ?
Mo3 O10 2.206(4) 3_457 ?
Mo3 N3 2.222(5) . ?
Mo3 Mo4 2.5872(7) . ?
Mo4 O4 1.684(5) . ?
Mo4 O8 1.941(4) . ?
Mo4 O10 2.008(4) . ?
Mo4 O9 2.197(4) 3_457 ?
Mo4 N4 2.271(5) . ?
Mo4 Br4 2.5747(10) . ?
O5 C51 1.446(9) . ?
O5 Mo2 2.218(4) 3_347 ?
O7 Mo1 2.243(4) 3_347 ?
O9 C91 1.423(8) . ?
O9 Mo4 2.197(4) 3_457 ?
O10 Mo3 2.206(4) 3_457 ?
N1 C11 1.327(9) . ?
N1 C15 1.351(9) . ?
N2 C21 1.349(11) . ?
N2 C25 1.346(11) . ?
N3 C35 1.320(9) . ?
N3 C31 1.347(9) . ?
N4 C45 1.326(9) . ?
N4 C41 1.342(10) . ?
C11 C12 1.400(9) . ?
C12 C13 1.376(12) . ?
C13 C14 1.340(13) . ?
C14 C15 1.376(10) . ?
C21 C22 1.395(12) . ?
C22 C23 1.354(18) . ?
C23 C24 1.365(19) . ?
C24 C25 1.389(12) . ?
C31 C32 1.379(12) . ?
C32 C33 1.404(15) . ?
C33 C34 1.372(14) . ?
C34 C35 1.374(11) . ?
C41 C42 1.367(11) . ?
C42 C43 1.354(14) . ?
C43 C44 1.325(14) . ?
C44 C45 1.390(11) . ?
C51 C52 1.486(13) . ?
C91 C92 1.492(14) . ?
