# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 1145/186 
data_sad 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C7 H17 Fe2 N2 O16 P3' 
_chemical_formula_weight          589.84 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    10.8294(9) 
_cell_length_b                    12.7465(11) 
_cell_length_c                    12.3971(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.115(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1704.4(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.724 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              894 
_exptl_absorpt_coefficient_mu     1.560 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6935 
_diffrn_reflns_av_R_equivalents   0.0411 
_diffrn_reflns_av_sigmaI/netI     0.0501 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.30 
_diffrn_reflns_theta_max          23.34 
_reflns_number_total              2445 
_reflns_number_observed           1860 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 7 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.8195P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2438 
_refine_ls_number_parameters      271 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0563 
_refine_ls_R_factor_obs           0.0360 
_refine_ls_wR_factor_all          0.0911 
_refine_ls_wR_factor_obs          0.0825 
_refine_ls_goodness_of_fit_all    1.037 
_refine_ls_goodness_of_fit_obs    1.104 
_refine_ls_restrained_S_all       1.044 
_refine_ls_restrained_S_obs       1.104 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_mean         0.000 
  
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.02977(6) 0.87900(5) 0.65918(5) 0.0088(2) Uani 1 d . . 
Fe2 Fe 0.50946(6) 0.87512(5) 0.85221(5) 0.0081(2) Uani 1 d . . 
P1 P 0.43443(11) 1.12342(9) 0.88142(9) 0.0087(3) Uani 1 d . . 
P2 P 0.07073(11) 1.12737(9) 0.60772(9) 0.0090(3) Uani 1 d . . 
P3 P 0.74803(12) 0.83985(10) 0.69691(11) 0.0127(3) Uani 1 d . . 
O1 O -0.0194(3) 0.8864(2) 0.5087(2) 0.0181(8) Uani 1 d . . 
O2 O -0.1242(3) 0.8880(2) 0.7305(2) 0.0151(8) Uani 1 d . . 
O3 O 0.0483(3) 1.0316(2) 0.6764(2) 0.0142(8) Uani 1 d . . 
O4 O 0.0059(3) 0.7221(2) 0.6607(2) 0.0133(7) Uani 1 d . . 
O5 O 0.2137(3) 0.8663(2) 0.6224(2) 0.0131(8) Uani 1 d . . 
O6 O 0.1284(3) 0.8682(2) 0.8143(2) 0.0120(7) Uani 1 d . . 
O7 O 0.6631(3) 0.8660(2) 0.7828(3) 0.0163(8) Uani 1 d . . 
O8 O 0.5853(3) 0.8693(2) 0.9998(2) 0.0154(8) Uani 1 d . . 
O9 O 0.4828(3) 0.7223(2) 0.8403(3) 0.0179(8) Uani 1 d . . 
O10 O 0.5105(3) 1.0296(2) 0.8515(3) 0.0152(8) Uani 1 d . . 
O11 O 0.3224(3) 0.8797(2) 0.8940(2) 0.0120(7) Uani 1 d . . 
O12 O 0.4075(3) 0.8821(2) 0.6984(2) 0.0152(8) Uani 1 d . . 
O13 O 0.2978(3) 1.1151(2) 0.8243(3) 0.0184(8) Uani 1 d . . 
H40 H 0.3005(3) 1.1108(2) 0.7586(3) 0.028 Uiso 1 calc R . 
O14 O 0.2158(3) 1.1401(2) 0.6051(3) 0.0180(8) Uani 1 d . . 
H30 H 0.2480(3) 1.1479(2) 0.6670(3) 0.027 Uiso 1 calc R . 
O15 O 0.7669(3) 0.7151(2) 0.7028(3) 0.0202(8) Uani 1 d . . 
H20 H 0.8176(3) 0.6974(2) 0.6610(3) 0.030 Uiso 1 calc R . 
O16 O 0.7019(3) 0.8716(3) 0.5844(3) 0.0231(9) Uani 1 d . . 
C11 C 0.2940(4) 0.8740(3) 0.7019(4) 0.0090(10) Uani 1 d . . 
C10 C 0.2444(4) 0.8734(3) 0.8139(4) 0.0086(10) Uani 1 d . . 
C1 C 1.0659(5) 0.9128(4) 1.0500(4) 0.0260(13) Uani 1 d . . 
H1 H 1.0405(5) 0.9157(4) 1.1231(4) 0.031 Uiso 1 calc R . 
H2 H 1.1225(5) 0.8542(4) 1.0461(4) 0.031 Uiso 1 calc R . 
C2 C 0.8685(4) 0.9871(4) 0.9740(4) 0.0213(12) Uani 1 d . . 
H3 H 0.8378(4) 0.9918(4) 1.0450(4) 0.026 Uiso 1 calc R . 
H4 H 0.7980(4) 0.9772(4) 0.9210(4) 0.026 Uiso 1 calc R . 
N1 N 0.9536(4) 0.8954(3) 0.9712(3) 0.0153(9) Uani 1 d . . 
H5 H 0.9805(4) 0.8933(3) 0.9038(3) 0.018 Uiso 1 calc R . 
C3 C 0.8915(5) 0.7915(4) 0.9893(4) 0.0224(13) Uani 1 d . . 
H6 H 0.8963(5) 0.7762(4) 1.0662(4) 0.027 Uiso 1 calc R . 
H7 H 0.8047(5) 0.7953(4) 0.9625(4) 0.027 Uiso 1 calc R . 
C4 C 0.9538(5) 0.7058(4) 0.9314(4) 0.0249(13) Uani 1 d . . 
H8 H 1.0388(5) 0.6999(4) 0.9629(4) 0.030 Uiso 1 calc R . 
H9 H 0.9563(5) 0.7262(4) 0.8563(4) 0.030 Uiso 1 calc R . 
C5 C 0.8935(5) 0.5988(4) 0.9346(4) 0.0273(14) Uani 1 d . . 
H10 H 0.9335(5) 0.5519(4) 0.8869(4) 0.033 Uiso 1 calc R . 
H11 H 0.9074(5) 0.5710(4) 1.0076(4) 0.033 Uiso 1 calc R . 
N2 N 0.7582(4) 0.5997(3) 0.9022(4) 0.0295(12) Uani 1 d . . 
H12 H 0.7284(4) 0.5349(3) 0.9057(4) 0.044 Uiso 1 calc R . 
H13 H 0.7447(4) 0.6236(3) 0.8347(4) 0.044 Uiso 1 calc R . 
H14 H 0.7205(4) 0.6413(3) 0.9467(4) 0.044 Uiso 1 calc R . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.0070(4) 0.0093(4) 0.0102(4) 0.0001(3) 0.0011(3) -0.0009(3) 
Fe2 0.0064(4) 0.0080(4) 0.0099(4) 0.0002(3) 0.0012(3) 0.0003(3) 
P1 0.0080(7) 0.0072(6) 0.0107(7) 0.0005(5) 0.0003(5) -0.0006(5) 
P2 0.0091(7) 0.0075(6) 0.0101(7) 0.0000(5) -0.0004(5) -0.0002(5) 
P3 0.0073(7) 0.0155(7) 0.0155(7) 0.0005(6) 0.0028(5) 0.0004(5) 
O1 0.024(2) 0.019(2) 0.010(2) -0.001(2) -0.0050(15) -0.004(2) 
O2 0.010(2) 0.016(2) 0.020(2) -0.0051(15) 0.0067(14) -0.0016(15) 
O3 0.020(2) 0.009(2) 0.014(2) 0.0013(14) 0.0024(15) -0.0006(15) 
O4 0.013(2) 0.008(2) 0.020(2) -0.0008(14) 0.0052(14) -0.0014(14) 
O5 0.008(2) 0.023(2) 0.009(2) -0.0018(15) 0.0036(14) 0.0007(15) 
O6 0.006(2) 0.018(2) 0.012(2) 0.0032(14) 0.0017(13) -0.0001(14) 
O7 0.011(2) 0.019(2) 0.019(2) -0.0019(15) 0.0056(14) 0.0005(15) 
O8 0.012(2) 0.022(2) 0.012(2) -0.0012(15) 0.0007(14) -0.0013(15) 
O9 0.024(2) 0.010(2) 0.021(2) -0.0015(15) 0.010(2) -0.0024(15) 
O10 0.013(2) 0.009(2) 0.025(2) -0.0013(14) 0.0062(15) -0.0005(14) 
O11 0.006(2) 0.016(2) 0.014(2) -0.0022(15) 0.0002(14) 0.0002(14) 
O12 0.007(2) 0.025(2) 0.014(2) -0.001(2) 0.0024(14) -0.001(2) 
O13 0.014(2) 0.029(2) 0.012(2) -0.001(2) -0.0008(14) -0.004(2) 
O14 0.009(2) 0.026(2) 0.018(2) 0.000(2) -0.0025(14) -0.0031(15) 
O15 0.016(2) 0.014(2) 0.031(2) -0.001(2) 0.008(2) 0.000(2) 
O16 0.017(2) 0.036(2) 0.016(2) 0.008(2) 0.0014(15) 0.006(2) 
C11 0.008(3) 0.007(2) 0.012(3) 0.001(2) 0.001(2) 0.003(2) 
C10 0.005(3) 0.005(2) 0.016(3) 0.002(2) 0.000(2) 0.000(2) 
C1 0.022(3) 0.028(3) 0.026(3) 0.003(3) -0.010(2) -0.002(3) 
C2 0.010(3) 0.020(3) 0.034(3) -0.007(2) 0.003(2) 0.005(2) 
N1 0.013(2) 0.022(2) 0.012(2) -0.001(2) 0.004(2) -0.001(2) 
C3 0.025(3) 0.020(3) 0.024(3) -0.003(2) 0.010(2) -0.005(2) 
C4 0.023(3) 0.021(3) 0.030(3) -0.004(2) 0.002(3) 0.003(2) 
C5 0.036(4) 0.021(3) 0.026(3) -0.004(2) 0.006(3) 0.005(3) 
N2 0.040(3) 0.024(3) 0.027(3) -0.006(2) 0.016(2) -0.010(2) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 
Fe1 O1 1.896(3) . ? 
Fe1 O2 1.959(3) . ? 
Fe1 O3 1.965(3) . ? 
Fe1 O4 2.017(3) . ? 
Fe1 O5 2.089(3) . ? 
Fe1 O6 2.119(3) . ? 
Fe2 O8 1.939(3) . ? 
Fe2 O7 1.943(3) . ? 
Fe2 O10 1.969(3) . ? 
Fe2 O9 1.972(3) . ? 
Fe2 O12 2.118(3) . ? 
Fe2 O11 2.135(3) . ? 
P1 O8 1.509(3) 3_677 ? 
P1 O10 1.517(3) . ? 
P1 O4 1.527(3) 2_556 ? 
P1 O13 1.586(3) . ? 
P2 O1 1.510(3) 3_576 ? 
P2 O9 1.511(3) 2_556 ? 
P2 O3 1.520(3) . ? 
P2 O14 1.583(3) . ? 
P3 O16 1.495(3) . ? 
P3 O7 1.506(3) . ? 
P3 O2 1.537(3) 1_655 ? 
P3 O15 1.604(3) . ? 
O1 P2 1.510(3) 3_576 ? 
O2 P3 1.537(3) 1_455 ? 
O4 P1 1.528(3) 2_546 ? 
O5 C11 1.259(5) . ? 
O6 C10 1.258(5) . ? 
O8 P1 1.509(3) 3_677 ? 
O9 P2 1.511(3) 2_546 ? 
O11 C10 1.248(5) . ? 
O12 C11 1.238(5) . ? 
O13 H40 0.82 . ? 
O14 H30 0.82 . ? 
O15 H20 0.82 . ? 
C11 C10 1.532(7) . ? 
C1 C2 1.503(7) 3_777 ? 
C1 N1 1.507(6) . ? 
C1 H1 0.97 . ? 
C1 H2 0.97 . ? 
C2 N1 1.491(6) . ? 
C2 C1 1.503(7) 3_777 ? 
C2 H3 0.97 . ? 
C2 H4 0.97 . ? 
N1 C3 1.510(6) . ? 
N1 H5 0.91 . ? 
C3 C4 1.500(7) . ? 
C3 H6 0.97 . ? 
C3 H7 0.97 . ? 
C4 C5 1.514(7) . ? 
C4 H8 0.97 . ? 
C4 H9 0.97 . ? 
C5 N2 1.484(7) . ? 
C5 H10 0.97 . ? 
C5 H11 0.97 . ? 
N2 H12 0.89 . ? 
N2 H13 0.89 . ? 
N2 H14 0.89 . ? 
  
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 Fe1 O2 105.41(14) . . ? 
O1 Fe1 O3 94.26(13) . . ? 
O2 Fe1 O3 88.63(13) . . ? 
O1 Fe1 O4 91.94(13) . . ? 
O2 Fe1 O4 86.49(12) . . ? 
O3 Fe1 O4 172.94(13) . . ? 
O1 Fe1 O5 88.76(13) . . ? 
O2 Fe1 O5 165.82(12) . . ? 
O3 Fe1 O5 90.57(13) . . ? 
O4 Fe1 O5 92.92(12) . . ? 
O1 Fe1 O6 166.04(14) . . ? 
O2 Fe1 O6 88.55(12) . . ? 
O3 Fe1 O6 85.85(12) . . ? 
O4 Fe1 O6 88.94(12) . . ? 
O5 Fe1 O6 77.28(12) . . ? 
O8 Fe2 O7 96.21(14) . . ? 
O8 Fe2 O10 92.34(13) . . ? 
O7 Fe2 O10 93.02(13) . . ? 
O8 Fe2 O9 94.53(13) . . ? 
O7 Fe2 O9 91.89(13) . . ? 
O10 Fe2 O9 171.08(13) . . ? 
O8 Fe2 O12 173.66(13) . . ? 
O7 Fe2 O12 90.12(13) . . ? 
O10 Fe2 O12 87.50(13) . . ? 
O9 Fe2 O12 85.04(13) . . ? 
O8 Fe2 O11 95.92(13) . . ? 
O7 Fe2 O11 167.64(12) . . ? 
O10 Fe2 O11 88.82(12) . . ? 
O9 Fe2 O11 84.82(13) . . ? 
O12 Fe2 O11 77.74(12) . . ? 
O8 P1 O10 114.5(2) 3_677 . ? 
O8 P1 O4 112.6(2) 3_677 2_556 ? 
O10 P1 O4 108.1(2) . 2_556 ? 
O8 P1 O13 103.4(2) 3_677 . ? 
O10 P1 O13 110.1(2) . . ? 
O4 P1 O13 108.0(2) 2_556 . ? 
O1 P2 O9 112.2(2) 3_576 2_556 ? 
O1 P2 O3 112.2(2) 3_576 . ? 
O9 P2 O3 108.6(2) 2_556 . ? 
O1 P2 O14 105.9(2) 3_576 . ? 
O9 P2 O14 110.2(2) 2_556 . ? 
O3 P2 O14 107.6(2) . . ? 
O16 P3 O7 115.2(2) . . ? 
O16 P3 O2 111.3(2) . 1_655 ? 
O7 P3 O2 108.2(2) . 1_655 ? 
O16 P3 O15 110.0(2) . . ? 
O7 P3 O15 105.7(2) . . ? 
O2 P3 O15 106.0(2) 1_655 . ? 
P2 O1 Fe1 169.0(2) 3_576 . ? 
P3 O2 Fe1 129.5(2) 1_455 . ? 
P2 O3 Fe1 138.9(2) . . ? 
P1 O4 Fe1 139.0(2) 2_546 . ? 
C11 O5 Fe1 115.3(3) . . ? 
C10 O6 Fe1 114.5(3) . . ? 
P3 O7 Fe2 158.1(2) . . ? 
P1 O8 Fe2 146.4(2) 3_677 . ? 
P2 O9 Fe2 144.9(2) 2_546 . ? 
P1 O10 Fe2 141.6(2) . . ? 
C10 O11 Fe2 113.3(3) . . ? 
C11 O12 Fe2 113.9(3) . . ? 
P1 O13 H40 109.47(13) . . ? 
P2 O14 H30 109.47(13) . . ? 
P3 O15 H20 109.47(14) . . ? 
O12 C11 O5 126.7(4) . . ? 
O12 C11 C10 117.5(4) . . ? 
O5 C11 C10 115.8(4) . . ? 
O11 C10 O6 127.3(4) . . ? 
O11 C10 C11 116.9(4) . . ? 
O6 C10 C11 115.8(4) . . ? 
C2 C1 N1 111.4(4) 3_777 . ? 
C2 C1 H1 109.3(3) 3_777 . ? 
N1 C1 H1 109.3(3) . . ? 
C2 C1 H2 109.3(3) 3_777 . ? 
N1 C1 H2 109.3(3) . . ? 
H1 C1 H2 108.0 . . ? 
N1 C2 C1 110.9(4) . 3_777 ? 
N1 C2 H3 109.5(3) . . ? 
C1 C2 H3 109.5(3) 3_777 . ? 
N1 C2 H4 109.5(2) . . ? 
C1 C2 H4 109.5(3) 3_777 . ? 
H3 C2 H4 108.0 . . ? 
C2 N1 C1 109.5(4) . . ? 
C2 N1 C3 113.6(4) . . ? 
C1 N1 C3 112.2(4) . . ? 
C2 N1 H5 107.1(3) . . ? 
C1 N1 H5 107.1(3) . . ? 
C3 N1 H5 107.1(2) . . ? 
C4 C3 N1 110.0(4) . . ? 
C4 C3 H6 109.7(3) . . ? 
N1 C3 H6 109.7(2) . . ? 
C4 C3 H7 109.7(3) . . ? 
N1 C3 H7 109.7(2) . . ? 
H6 C3 H7 108.2 . . ? 
C3 C4 C5 115.5(5) . . ? 
C3 C4 H8 108.4(3) . . ? 
C5 C4 H8 108.4(3) . . ? 
C3 C4 H9 108.4(3) . . ? 
C5 C4 H9 108.4(3) . . ? 
H8 C4 H9 107.5 . . ? 
N2 C5 C4 113.8(4) . . ? 
N2 C5 H10 108.8(3) . . ? 
C4 C5 H10 108.8(3) . . ? 
N2 C5 H11 108.8(3) . . ? 
C4 C5 H11 108.8(3) . . ? 
H10 C5 H11 107.7 . . ? 
C5 N2 H12 109.5(3) . . ? 
C5 N2 H13 109.5(3) . . ? 
H12 N2 H13 109.5 . . ? 
C5 N2 H14 109.5(3) . . ? 
H12 N2 H14 109.5 . . ? 
H13 N2 H14 109.5 . . ? 
  
_refine_diff_density_max    0.622 
_refine_diff_density_min   -0.476 
_refine_diff_density_rms    0.108