# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_publ_contact_author_email       CNRRAO@JNCASR.AC.IN

_publ_contact_author_name        'Prof C. N. R. Rao'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
Chemistry & Physics of Materials Unit
Jawaharlal Nehru Center for Advanced Scientific Research
Jakkur P.O.
Bangalore
Karnataka
560 064
INDIA
;

_publ_section_title              
;
An organically templated Co(II) sulfate with the
kagome lattice
;

loop_
_publ_author_name
C.N.R.Rao
J.N.Behera
'Geo Paul'

data_test1
_database_code_depnum_ccdc_archive 'CCDC 211914'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C4 H20 Co3 F6 N4 O8 S2'
_chemical_formula_weight         607.15
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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)/c

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'

_cell_length_a                   17.6655(5)
_cell_length_b                   7.47170(10)
_cell_length_c                   12.8216(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.361(2)
_cell_angle_gamma                90.00
_cell_volume                     1639.46(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2885
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      23.00

_exptl_crystal_description       Rhombhohedral
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.858224
_exptl_absorpt_correction_T_max  1.000000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 CCD-diffractometer'
_diffrn_measurement_method       \W
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6465
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         23.21
_reflns_number_total             2331
_reflns_number_observed          1688
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       SMART(Siemens,1996)
_computing_cell_refinement       SAINT(Siemens,1996)
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL v5.0'
_computing_publication_material  'SHELXTL v5.0'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2
^
or flagged by the user for potential systematic errors.  Weighted R-factor
s
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 criteri
on
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 w1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2331
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0310
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_obs         0.0709
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.110
_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
Co1 Co 0.25322(3) -0.00067(8) 0.77772(5) 0.0125(2) Uani 1 d . .
Co2 Co 0.24668(3) 0.77060(7) 0.52019(5) 0.0125(2) Uani 1 d . .
Co3 Co 0.25115(3) 0.26612(7) 0.52869(4) 0.0122(2) Uani 1 d . .
S1 S 0.39445(6) 1.01224(14) 0.65525(9) 0.0142(3) Uani 1 d . .
S2 S 0.10676(6) 0.51066(14) 0.39443(9) 0.0142(3) Uani 1 d . .
F1 F 0.29100(14) 0.1850(3) 0.8950(2) 0.0189(6) Uani 1 d . .
F2 F 0.21167(14) -0.1821(3) 0.6579(2) 0.0214(6) Uani 1 d . .
F3 F 0.28174(15) -0.2100(3) 0.8834(2) 0.0194(6) Uani 1 d . .
F4 F 0.22259(14) 0.2082(3) 0.6707(2) 0.0190(6) Uani 1 d . .
O1 O 0.1390(2) 0.0102(4) 0.8009(2) 0.0246(8) Uani 1 d . .
O2 O 0.3703(2) -0.0204(4) 0.7569(2) 0.0225(8) Uani 1 d . .
F5 F 0.21220(15) 1.0219(3) 0.4620(2) 0.0203(6) Uani 1 d . .
F6 F 0.28052(14) 0.5215(3) 0.5848(2) 0.0188(6) Uani 1 d . .
O3 O 0.3596(2) 0.8783(4) 0.5748(2) 0.0223(8) Uani 1 d . .
O4 O 0.1311(2) 0.6873(4) 0.4466(2) 0.0232(8) Uani 1 d . .
O5 O 0.1354(2) 0.3656(4) 0.4735(2) 0.0235(8) Uani 1 d . .
O6 O 0.3674(2) 0.1927(4) 0.6143(2) 0.0223(8) Uani 1 d . .
O7 O 0.4799(2) 1.0070(4) 0.6777(2) 0.0207(8) Uani 1 d . .
O8 O 0.0206(2) 0.5034(4) 0.3628(2) 0.0186(7) Uani 1 d . .
N100 N 0.3459(3) -0.5053(7) 0.8034(4) 0.0244(11) Uani 1 d . .
N200 N 0.1545(3) 0.5089(7) 0.7361(5) 0.0264(11) Uani 1 d . .
N1 N 0.5088(2) -0.1077(5) 0.9122(3) 0.0222(10) Uani 1 d . .
H1 H 0.5380(2) -0.1785(5) 0.8809(3) 0.027 Uiso 1 calc R .
H2 H 0.4610(2) -0.0984(5) 0.8670(3) 0.027 Uiso 1 calc R .
C1 C 0.5451(3) 0.0727(6) 0.9305(4) 0.0218(12) Uani 1 d . .
H3 H 0.5475(3) 0.1250(6) 0.8622(4) 0.026 Uiso 1 calc R .
H4 H 0.5980(3) 0.0624(6) 0.9750(4) 0.026 Uiso 1 calc R .
C2 C 0.4982(3) 0.1910(6) 0.9851(4) 0.0235(12) Uani 1 d . .
H5 H 0.5234(3) 0.3068(6) 0.9997(4) 0.028 Uiso 1 calc R .
H6 H 0.4466(3) 0.2091(6) 0.9381(4) 0.028 Uiso 1 calc R .
N2 N -0.0005(2) 0.1893(5) 0.4922(3) 0.0249(10) Uani 1 d . .
H7 H 0.0234(2) 0.2940(5) 0.4865(3) 0.030 Uiso 1 calc R .
H8 H -0.0503(2) 0.2132(5) 0.4929(3) 0.030 Uiso 1 calc R .
C3 C 0.0392(3) 0.1012(6) 0.5946(4) 0.0289(13) Uani 1 d . .
H9 H 0.0365(3) 0.1773(6) 0.6548(4) 0.035 Uiso 1 calc R .
H10 H 0.0938(3) 0.0816(6) 0.5965(4) 0.035 Uiso 1 calc R .
C4 C -0.0002(3) -0.0757(7) 0.6033(4) 0.0274(13) Uani 1 d . .
H11 H 0.0270(3) -0.1368(7) 0.6686(4) 0.033 Uiso 1 calc R .
H12 H -0.0537(3) -0.0551(7) 0.6070(4) 0.033 Uiso 1 calc R .
H13 H 0.3348(26) -0.4160(62) 0.8321(35) 0.010(14) Uiso 1 d . .
H14 H 0.3321(32) -0.6017(76) 0.8333(42) 0.043(18) Uiso 1 d . .
H15 H 0.3936(48) -0.5141(80) 0.8184(59) 0.077(28) Uiso 1 d . .
H16 H 0.3170(52) -0.4974(88) 0.7244(82) 0.126(34) Uiso 1 d . .
H17 H 0.1042(32) 0.5046(54) 0.7179(37) 0.016(14) Uiso 1 d . .
H18 H 0.1646(28) 0.5049(54) 0.8073(46) 0.021(15) Uiso 1 d . .
H19 H 0.1747(30) 0.6060(73) 0.7133(39) 0.036(17) Uiso 1 d . .
H20 H 0.1711(30) 0.4140(74) 0.7115(40) 0.036(17) Uiso 1 d . .

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
Co1 0.0145(3) 0.0124(3) 0.0114(4) 0.0001(2) 0.0045(3) 0.0004(2)
Co2 0.0146(4) 0.0111(3) 0.0126(4) -0.0015(3) 0.0047(3) -0.0010(3)
Co3 0.0146(4) 0.0106(4) 0.0122(4) 0.0004(2) 0.0048(3) 0.0002(3)
S1 0.0110(6) 0.0157(6) 0.0161(6) 0.0006(5) 0.0035(5) -0.0005(5)
S2 0.0118(6) 0.0152(6) 0.0156(7) -0.0014(5) 0.0036(5) -0.0012(5)
F1 0.021(2) 0.0226(14) 0.0152(14) -0.0050(11) 0.0086(12) -0.0040(12)
F2 0.025(2) 0.0218(14) 0.0203(15) -0.0061(12) 0.0107(12) -0.0035(12)
F3 0.026(2) 0.0208(13) 0.0141(14) 0.0047(12) 0.0090(12) 0.0048(12)
F4 0.0208(15) 0.0175(13) 0.0192(15) 0.0044(12) 0.0062(12) 0.0032(12)
O1 0.014(2) 0.044(2) 0.017(2) 0.005(2) 0.0074(15) 0.005(2)
O2 0.018(2) 0.037(2) 0.013(2) 0.0058(15) 0.0038(14) 0.002(2)
F5 0.025(2) 0.0144(13) 0.0192(15) -0.0007(11) 0.0008(12) -0.0012(12)
F6 0.0198(14) 0.0134(14) 0.021(2) 0.0001(11) 0.0009(12) 0.0010(11)
O3 0.017(2) 0.023(2) 0.027(2) -0.009(2) 0.007(2) -0.0022(15)
O4 0.013(2) 0.020(2) 0.036(2) -0.007(2) 0.004(2) -0.0015(15)
O5 0.013(2) 0.026(2) 0.030(2) 0.010(2) 0.002(2) -0.0008(15)
O6 0.015(2) 0.020(2) 0.031(2) 0.007(2) 0.004(2) -0.0004(15)
O7 0.012(2) 0.026(2) 0.023(2) -0.0024(14) 0.0042(15) -0.0005(14)
O8 0.009(2) 0.021(2) 0.024(2) -0.0003(14) 0.0025(14) 0.0001(14)
N100 0.027(3) 0.021(3) 0.026(3) -0.003(2) 0.009(2) 0.000(2)
N200 0.024(3) 0.027(3) 0.030(3) -0.004(2) 0.007(2) -0.001(3)
N1 0.023(2) 0.023(2) 0.022(2) -0.007(2) 0.007(2) 0.005(2)
C1 0.022(3) 0.021(3) 0.024(3) 0.003(2) 0.008(2) -0.007(2)
C2 0.025(3) 0.016(3) 0.030(3) 0.003(2) 0.006(2) -0.002(2)
N2 0.027(2) 0.015(2) 0.033(3) 0.003(2) 0.010(2) 0.000(2)
C3 0.030(3) 0.031(3) 0.021(3) -0.005(2) -0.002(3) -0.003(3)
C4 0.033(3) 0.032(3) 0.019(3) -0.003(2) 0.011(3) -0.001(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
Co1 F1 2.033(2) . ?
Co1 F2 2.044(2) . ?
Co1 F3 2.049(2) . ?
Co1 F4 2.060(2) . ?
Co1 O1 2.113(3) . ?
Co1 O2 2.155(3) . ?
Co2 F2 2.041(2) 1_565 ?
Co2 F3 2.050(2) 4_565 ?
Co2 F5 2.056(2) . ?
Co2 F6 2.064(2) . ?
Co2 O3 2.104(3) . ?
Co2 O4 2.120(3) . ?
Co3 F1 2.040(2) 4_565 ?
Co3 F4 2.053(2) . ?
Co3 F5 2.059(2) 1_545 ?
Co3 F6 2.060(2) . ?
Co3 O5 2.126(3) . ?
Co3 O6 2.145(3) . ?
S1 O3 1.459(3) . ?
S1 O7 1.465(3) . ?
S1 O6 1.482(3) 1_565 ?
S1 O2 1.488(3) 1_565 ?
S2 O1 1.458(3) 4_565 ?
S2 O8 1.475(3) . ?
S2 O5 1.485(3) . ?
S2 O4 1.494(3) . ?
F1 Co3 2.040(2) 4_566 ?
F2 Co2 2.041(2) 1_545 ?
F3 Co2 2.050(2) 4_566 ?
O1 S2 1.458(3) 4_566 ?
O2 S1 1.488(3) 1_545 ?
F5 Co3 2.059(2) 1_565 ?
O6 S1 1.482(3) 1_545 ?
N100 H13 0.81(5) . ?
N100 H14 0.88(6) . ?
N100 H15 0.82(8) . ?
N100 H16 1.02(10) . ?
N200 H17 0.86(5) . ?
N200 H18 0.89(5) . ?
N200 H19 0.89(6) . ?
N200 H20 0.86(6) . ?
N1 C1 1.486(6) . ?
N1 C2 1.489(5) 3_657 ?
N1 H1 0.90 . ?
N1 H2 0.90 . ?
C1 C2 1.498(6) . ?
C1 H3 0.97 . ?
C1 H4 0.97 . ?
C2 N1 1.489(5) 3_657 ?
C2 H5 0.97 . ?
C2 H6 0.97 . ?
N2 C3 1.481(5) . ?
N2 C4 1.492(6) 3_556 ?
N2 H7 0.90 . ?
N2 H8 0.90 . ?
C3 C4 1.511(7) . ?
C3 H9 0.97 . ?
C3 H10 0.97 . ?
C4 N2 1.492(6) 3_556 ?
C4 H11 0.97 . ?
C4 H12 0.97 . ?

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
F1 Co1 F2 177.96(10) . . ?
F1 Co1 F3 92.86(10) . . ?
F2 Co1 F3 88.54(10) . . ?
F1 Co1 F4 87.68(10) . . ?
F2 Co1 F4 90.91(10) . . ?
F3 Co1 F4 179.01(10) . . ?
F1 Co1 O1 91.12(11) . . ?
F2 Co1 O1 87.35(11) . . ?
F3 Co1 O1 91.33(11) . . ?
F4 Co1 O1 87.83(11) . . ?
F1 Co1 O2 89.40(11) . . ?
F2 Co1 O2 92.17(11) . . ?
F3 Co1 O2 86.77(11) . . ?
F4 Co1 O2 94.07(11) . . ?
O1 Co1 O2 178.05(12) . . ?
F2 Co2 F3 177.21(10) 1_565 4_565 ?
F2 Co2 F5 91.70(10) 1_565 . ?
F3 Co2 F5 90.94(10) 4_565 . ?
F2 Co2 F6 85.92(10) 1_565 . ?
F3 Co2 F6 91.44(10) 4_565 . ?
F5 Co2 F6 177.59(10) . . ?
F2 Co2 O3 96.42(11) 1_565 . ?
F3 Co2 O3 84.62(11) 4_565 . ?
F5 Co2 O3 86.71(11) . . ?
F6 Co2 O3 93.14(11) . . ?
F2 Co2 O4 88.30(11) 1_565 . ?
F3 Co2 O4 90.97(11) 4_565 . ?
F5 Co2 O4 86.60(11) . . ?
F6 Co2 O4 93.73(11) . . ?
O3 Co2 O4 171.92(12) . . ?
F1 Co3 F4 174.05(10) 4_565 . ?
F1 Co3 F5 87.67(10) 4_565 1_545 ?
F4 Co3 F5 92.94(10) . 1_545 ?
F1 Co3 F6 91.02(10) 4_565 . ?
F4 Co3 F6 88.94(10) . . ?
F5 Co3 F6 174.24(10) 1_545 . ?
F1 Co3 O5 99.32(11) 4_565 . ?
F4 Co3 O5 86.61(11) . . ?
F5 Co3 O5 88.67(11) 1_545 . ?
F6 Co3 O5 86.02(11) . . ?
F1 Co3 O6 89.43(11) 4_565 . ?
F4 Co3 O6 84.64(11) . . ?
F5 Co3 O6 99.47(11) 1_545 . ?
F6 Co3 O6 86.11(11) . . ?
O5 Co3 O6 168.32(13) . . ?
O3 S1 O7 110.7(2) . . ?
O3 S1 O6 109.3(2) . 1_565 ?
O7 S1 O6 108.7(2) . 1_565 ?
O3 S1 O2 110.1(2) . 1_565 ?
O7 S1 O2 109.2(2) . 1_565 ?
O6 S1 O2 108.7(2) 1_565 1_565 ?
O1 S2 O8 110.9(2) 4_565 . ?
O1 S2 O5 110.4(2) 4_565 . ?
O8 S2 O5 108.3(2) . . ?
O1 S2 O4 109.6(2) 4_565 . ?
O8 S2 O4 108.5(2) . . ?
O5 S2 O4 109.1(2) . . ?
Co1 F1 Co3 128.68(12) . 4_566 ?
Co2 F2 Co1 129.48(13) 1_545 . ?
Co1 F3 Co2 131.10(13) . 4_566 ?
Co3 F4 Co1 131.96(13) . . ?
S2 O1 Co1 133.9(2) 4_566 . ?
S1 O2 Co1 126.1(2) 1_545 . ?
Co2 F5 Co3 128.31(12) . 1_565 ?
Co3 F6 Co2 132.26(12) . . ?
S1 O3 Co2 134.1(2) . . ?
S2 O4 Co2 126.6(2) . . ?
S2 O5 Co3 128.2(2) . . ?
S1 O6 Co3 126.7(2) 1_545 . ?
H13 N100 H14 110.7(49) . . ?
H13 N100 H15 108.1(56) . . ?
H14 N100 H15 102.3(55) . . ?
H13 N100 H16 106.7(50) . . ?
H14 N100 H16 110.9(53) . . ?
H15 N100 H16 118.1(72) . . ?
H17 N200 H18 102.0(44) . . ?
H17 N200 H19 114.4(44) . . ?
H18 N200 H19 111.8(43) . . ?
H17 N200 H20 107.1(45) . . ?
H18 N200 H20 110.6(44) . . ?
H19 N200 H20 110.5(51) . . ?
C1 N1 C2 111.5(3) . 3_657 ?
C1 N1 H1 109.3(2) . . ?
C2 N1 H1 109.3(2) 3_657 . ?
C1 N1 H2 109.3(2) . . ?
C2 N1 H2 109.3(2) 3_657 . ?
H1 N1 H2 108.0 . . ?
N1 C1 C2 110.0(4) . . ?
N1 C1 H3 109.7(2) . . ?
C2 C1 H3 109.7(2) . . ?
N1 C1 H4 109.7(2) . . ?
C2 C1 H4 109.7(3) . . ?
H3 C1 H4 108.2 . . ?
N1 C2 C1 110.1(4) 3_657 . ?
N1 C2 H5 109.6(2) 3_657 . ?
C1 C2 H5 109.6(2) . . ?
N1 C2 H6 109.6(2) 3_657 . ?
C1 C2 H6 109.6(3) . . ?
H5 C2 H6 108.2 . . ?
C3 N2 C4 112.1(4) . 3_556 ?
C3 N2 H7 109.2(2) . . ?
C4 N2 H7 109.2(2) 3_556 . ?
C3 N2 H8 109.2(3) . . ?
C4 N2 H8 109.2(2) 3_556 . ?
H7 N2 H8 107.9 . . ?
N2 C3 C4 109.2(4) . . ?
N2 C3 H9 109.8(2) . . ?
C4 C3 H9 109.8(3) . . ?
N2 C3 H10 109.8(3) . . ?
C4 C3 H10 109.8(3) . . ?
H9 C3 H10 108.3 . . ?
N2 C4 C3 109.8(4) 3_556 . ?
N2 C4 H11 109.7(2) 3_556 . ?
C3 C4 H11 109.7(3) . . ?
N2 C4 H12 109.7(2) 3_556 . ?
C3 C4 H12 109.7(3) . . ?
H11 C4 H12 108.2 . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.091