data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_audit_creation_method           SHELXL-97
_publ_contact_author             'ZhiRong Chen'
_publ_contact_author_address     
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
_publ_contact_author_email       zrchen@fzu.edu.cn
_publ_contact_author_fax         +86-591-87893239
_publ_contact_author_phone       +86-591-87893236
_publ_contact_letter             
;
This file is a new data for deposit, which expected to be
published in CrystEngComm.
;
loop_
_publ_author_name
_publ_author_address
'HaoHong Li'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
'YunJie Wang'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
'HaiJun Dong'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
'ZhiRong Chen'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
'Yan-Ling Wu'
; Center of Analysis and Measurement
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
;
Min Wang
;
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
'hu-Wei Huang'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350002
P.R.China
;
_publ_contact_author_name        'ZhiRong Chen'

data_yjb04
_database_code_depnum_ccdc_archive 'CCDC 653061'
#TrackingRef '- CE-COM-10-2010-000754-cif file.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H8 Cu2 I2 N6 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C10 H22 Cu2 I2 N8 O2 S2 '
_chemical_formula_weight         731.40

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.125(3)
_cell_length_b                   10.7039(7)
_cell_length_c                   21.391(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.741(5)
_cell_angle_gamma                90.00
_cell_volume                     4642.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800.0
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   
'TEXRAY software (Molecular Structure Corporation, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            17421
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5313
_reflns_number_gt                4415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'TEXRAY software (Molecular Structure Corporation, 1999)'
_computing_cell_refinement       'TEXRAY software'
_computing_data_reduction        
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  "SHELXL-97/2 (Sheldrick,1997)')"

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^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    ref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5313
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26021(3) -0.12017(6) 0.01669(4) 0.04465(18) Uani 1 1 d . . .
Cu2 Cu 0.26973(3) 0.13401(6) 0.02179(4) 0.04480(18) Uani 1 1 d . . .
I1 I 0.220096(17) 0.00906(3) 0.094013(19) 0.04017(12) Uani 1 1 d . . .
I2 I 0.347494(17) 0.00090(3) -0.00928(2) 0.04501(13) Uani 1 1 d . . .
S1 S 0.31596(5) -0.30150(12) 0.09343(6) 0.0358(3) Uani 1 1 d . . .
S2 S 0.31736(5) 0.30623(12) 0.09746(6) 0.0369(3) Uani 1 1 d . . .
N2 N 0.40477(17) -0.3239(4) 0.0498(2) 0.0341(8) Uani 1 1 d . . .
H2 H 0.3755 -0.3674 0.0153 0.041 Uiso 1 1 calc R . .
N5 N 0.40445(18) 0.3157(4) 0.0516(2) 0.0356(9) Uani 1 1 d . . .
H5A H 0.3759 0.2726 0.0163 0.043 Uiso 1 1 calc R . .
N6 N 0.46185(18) 0.3487(4) 0.0535(2) 0.0357(8) Uani 1 1 d . . .
N3 N 0.46351(17) -0.2994(4) 0.0524(2) 0.0348(8) Uani 1 1 d . . .
N4 N 0.4351(2) 0.4134(4) 0.1579(2) 0.0421(10) Uani 1 1 d . . .
H4A H 0.476(4) 0.434(7) 0.161(4) 0.08(2) Uiso 1 1 d . . .
H4B H 0.426(2) 0.427(5) 0.187(3) 0.035(15) Uiso 1 1 d . . .
N1 N 0.4397(2) -0.2248(5) 0.1566(3) 0.0466(11) Uani 1 1 d . . .
H1A H 0.477(3) -0.206(6) 0.158(3) 0.067(19) Uiso 1 1 d . . .
H1B H 0.435(4) -0.190(7) 0.181(4) 0.09(3) Uiso 1 1 d . . .
N8 N 0.3357(2) 0.6055(4) 0.2658(2) 0.0458(10) Uani 1 1 d . . .
N7 N 0.4147(2) 0.0711(5) 0.3117(3) 0.0634(14) Uani 1 1 d . . .
O2 O 0.4259(2) 0.4938(3) 0.2824(3) 0.0564(11) Uani 1 1 d . . .
O1 O 0.4320(2) -0.1098(4) 0.2705(2) 0.0643(11) Uani 1 1 d . . .
C1 C 0.3921(2) -0.2809(4) 0.1007(2) 0.0331(9) Uani 1 1 d . . .
C2 C 0.4704(2) -0.3394(4) 0.0003(3) 0.0369(10) Uani 1 1 d . . .
H2A H 0.4370 -0.3846 -0.0365 0.044 Uiso 1 1 calc R . .
C3 C 0.3916(2) 0.3491(4) 0.1037(2) 0.0324(9) Uani 1 1 d . . .
C4 C 0.4686(2) 0.3128(5) 0.0006(3) 0.0368(10) Uani 1 1 d . . .
H4 H 0.4347 0.2701 -0.0371 0.044 Uiso 1 1 calc R . .
C5 C 0.4086(3) -0.0038(6) 0.2617(4) 0.0649(19) Uani 1 1 d . . .
H5 H 0.3846 0.0246 0.2150 0.078 Uiso 1 1 calc R . .
C6 C 0.4529(5) 0.0299(7) 0.3857(4) 0.090(3) Uani 1 1 d . . .
H6A H 0.4533 0.0947 0.4169 0.136 Uiso 1 1 calc R . .
H6B H 0.4974 0.0121 0.3961 0.136 Uiso 1 1 calc R . .
H6C H 0.4333 -0.0441 0.3927 0.136 Uiso 1 1 calc R . .
C7 C 0.38397(19) 0.1906(3) 0.2986(2) 0.113(3) Uani 1 1 d . . .
H7A H 0.3949 0.2303 0.3431 0.170 Uiso 1 1 calc R . .
H7B H 0.3370 0.1808 0.2712 0.170 Uiso 1 1 calc R . .
H7C H 0.3993 0.2413 0.2725 0.170 Uiso 1 1 calc R . .
C8 C 0.39984(19) 0.5889(3) 0.2911(2) 0.0506(13) Uani 1 1 d R . .
H8 H 0.4276 0.6536 0.3177 0.061 Uiso 1 1 calc R . .
C9 C 0.28849(19) 0.5120(3) 0.2239(2) 0.0615(17) Uani 1 1 d R . .
H9A H 0.2448 0.5412 0.2106 0.092 Uiso 1 1 calc R . .
H9B H 0.2971 0.4367 0.2513 0.092 Uiso 1 1 calc R . .
H9C H 0.2920 0.4955 0.1817 0.092 Uiso 1 1 calc R . .
C10 C 0.3103(3) 0.7242(6) 0.2743(4) 0.0703(19) Uani 1 1 d . . .
H10A H 0.2632 0.7197 0.2531 0.106 Uiso 1 1 calc R . .
H10B H 0.3222 0.7885 0.2512 0.106 Uiso 1 1 calc R . .
H10C H 0.3289 0.7431 0.3241 0.106 Uiso 1 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
Cu1 0.0394(3) 0.0477(4) 0.0545(4) -0.0060(3) 0.0286(3) -0.0056(3)
Cu2 0.0426(3) 0.0437(4) 0.0579(4) -0.0034(3) 0.0319(3) -0.0027(3)
I1 0.0419(2) 0.0470(2) 0.0415(2) -0.00450(13) 0.02797(16) -0.00399(12)
I2 0.0375(2) 0.0413(2) 0.0698(3) 0.00110(14) 0.03670(19) -0.00001(12)
S1 0.0323(5) 0.0464(6) 0.0366(6) 0.0007(5) 0.0228(5) -0.0012(5)
S2 0.0296(5) 0.0506(7) 0.0368(6) -0.0084(5) 0.0211(5) -0.0082(5)
N2 0.0288(18) 0.041(2) 0.038(2) -0.0062(17) 0.0202(16) -0.0061(15)
N5 0.0302(18) 0.049(2) 0.036(2) -0.0099(18) 0.0223(16) -0.0110(16)
N6 0.0298(18) 0.042(2) 0.042(2) 0.0000(17) 0.0219(17) -0.0010(16)
N3 0.0297(18) 0.039(2) 0.042(2) 0.0002(17) 0.0228(17) -0.0022(15)
N4 0.034(2) 0.057(3) 0.039(2) -0.013(2) 0.0202(19) -0.0100(18)
N1 0.032(2) 0.064(3) 0.045(3) -0.011(2) 0.019(2) -0.006(2)
N8 0.048(2) 0.049(2) 0.046(3) 0.001(2) 0.027(2) -0.0003(19)
N7 0.053(3) 0.055(3) 0.067(4) -0.004(3) 0.017(3) 0.008(2)
O2 0.048(2) 0.065(3) 0.053(3) -0.0018(18) 0.022(2) 0.0114(17)
O1 0.055(2) 0.068(3) 0.065(3) -0.012(2) 0.025(2) 0.013(2)
C1 0.032(2) 0.035(2) 0.036(2) 0.0034(19) 0.0188(19) 0.0035(17)
C2 0.030(2) 0.042(3) 0.044(3) 0.000(2) 0.022(2) -0.0033(19)
C3 0.025(2) 0.036(2) 0.037(2) 0.0004(19) 0.0155(18) -0.0001(17)
C4 0.033(2) 0.045(3) 0.038(3) -0.001(2) 0.021(2) -0.0025(19)
C5 0.050(4) 0.079(5) 0.046(4) 0.002(3) 0.007(3) 0.002(3)
C6 0.125(8) 0.081(5) 0.059(5) -0.005(4) 0.040(5) 0.012(5)
C7 0.110(7) 0.058(4) 0.128(8) -0.012(5) 0.022(6) 0.022(4)
C8 0.047(3) 0.056(3) 0.053(3) 0.001(3) 0.027(3) -0.002(2)
C9 0.050(4) 0.083(5) 0.054(4) -0.013(3) 0.027(3) -0.007(3)
C10 0.082(5) 0.053(4) 0.098(6) 0.012(3) 0.062(4) 0.017(3)

_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
Cu1 S1 2.3161(14) 7_545 ?
Cu1 S1 2.4676(14) . ?
Cu1 I1 2.6430(8) . ?
Cu1 I2 2.6721(7) . ?
Cu1 Cu2 2.7276(10) . ?
Cu1 Cu1 2.8519(13) 7_545 ?
Cu2 S2 2.3487(14) . ?
Cu2 S2 2.4559(15) 7 ?
Cu2 I2 2.6183(7) . ?
Cu2 Cu2 2.6550(13) 7 ?
Cu2 I1 2.6829(8) . ?
S1 C1 1.707(4) . ?
S1 Cu1 2.3161(14) 7_545 ?
S2 C3 1.720(4) . ?
S2 Cu2 2.4559(15) 7 ?
N2 C1 1.336(6) . ?
N2 N3 1.358(5) . ?
N2 H2 0.8600 . ?
N5 C3 1.333(6) . ?
N5 N6 1.356(5) . ?
N5 H5A 0.8600 . ?
N6 C4 1.274(6) . ?
N3 C2 1.276(6) . ?
N4 C3 1.306(6) . ?
N4 H4A 0.95(7) . ?
N4 H4B 0.75(5) . ?
N1 C1 1.317(6) . ?
N1 H1A 0.89(6) . ?
N1 H1B 0.69(7) . ?
N8 C8 1.325(5) . ?
N8 C9 1.433(6) . ?
N8 C10 1.446(7) . ?
N7 C5 1.291(9) . ?
N7 C7 1.424(6) . ?
N7 C6 1.461(9) . ?
O2 C8 1.243(5) . ?
O1 C5 1.230(7) . ?
C2 C4 1.447(6) 5_655 ?
C2 H2A 0.9300 . ?
C4 C2 1.447(6) 5_655 ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
S1 Cu1 S1 106.88(4) 7_545 . ?
S1 Cu1 I1 120.12(4) 7_545 . ?
S1 Cu1 I1 102.92(4) . . ?
S1 Cu1 I2 104.20(4) 7_545 . ?
S1 Cu1 I2 108.33(4) . . ?
I1 Cu1 I2 113.82(3) . . ?
S1 Cu1 Cu2 114.15(4) 7_545 . ?
S1 Cu1 Cu2 138.74(4) . . ?
I1 Cu1 Cu2 59.92(2) . . ?
I2 Cu1 Cu2 58.001(18) . . ?
S1 Cu1 Cu1 55.89(4) 7_545 7_545 ?
S1 Cu1 Cu1 51.00(4) . 7_545 ?
I1 Cu1 Cu1 126.94(4) . 7_545 ?
I2 Cu1 Cu1 118.12(3) . 7_545 ?
Cu2 Cu1 Cu1 169.30(4) . 7_545 ?
S2 Cu2 S2 112.95(4) . 7 ?
S2 Cu2 I2 116.76(4) . . ?
S2 Cu2 I2 101.44(4) 7 . ?
S2 Cu2 Cu2 58.40(4) . 7 ?
S2 Cu2 Cu2 54.55(4) 7 7 ?
I2 Cu2 Cu2 125.58(4) . 7 ?
S2 Cu2 I1 100.55(4) . . ?
S2 Cu2 I1 111.33(4) 7 . ?
I2 Cu2 I1 114.27(3) . . ?
Cu2 Cu2 I1 119.90(3) 7 . ?
S2 Cu2 Cu1 144.34(5) . . ?
S2 Cu2 Cu1 102.01(4) 7 . ?
I2 Cu2 Cu1 59.94(2) . . ?
Cu2 Cu2 Cu1 155.69(4) 7 . ?
I1 Cu2 Cu1 58.48(2) . . ?
Cu1 I1 Cu2 61.61(2) . . ?
Cu2 I2 Cu1 62.06(2) . . ?
C1 S1 Cu1 112.70(17) . 7_545 ?
C1 S1 Cu1 98.34(16) . . ?
Cu1 S1 Cu1 73.12(4) 7_545 . ?
C3 S2 Cu2 112.52(16) . . ?
C3 S2 Cu2 107.50(16) . 7 ?
Cu2 S2 Cu2 67.05(4) . 7 ?
C1 N2 N3 120.4(4) . . ?
C1 N2 H2 119.8 . . ?
N3 N2 H2 119.8 . . ?
C3 N5 N6 120.9(4) . . ?
C3 N5 H5A 119.5 . . ?
N6 N5 H5A 119.5 . . ?
C4 N6 N5 115.6(4) . . ?
C2 N3 N2 116.3(4) . . ?
C3 N4 H4A 120(4) . . ?
C3 N4 H4B 115(4) . . ?
H4A N4 H4B 124(6) . . ?
C1 N1 H1A 121(4) . . ?
C1 N1 H1B 124(7) . . ?
H1A N1 H1B 112(7) . . ?
C8 N8 C9 121.9(4) . . ?
C8 N8 C10 120.5(5) . . ?
C9 N8 C10 117.4(4) . . ?
C5 N7 C7 123.3(6) . . ?
C5 N7 C6 118.6(6) . . ?
C7 N7 C6 118.0(5) . . ?
N1 C1 N2 118.8(4) . . ?
N1 C1 S1 121.0(4) . . ?
N2 C1 S1 120.1(3) . . ?
N3 C2 C4 118.5(4) . 5_655 ?
N3 C2 H2A 120.7 . . ?
C4 C2 H2A 120.7 5_655 . ?
N4 C3 N5 119.9(4) . . ?
N4 C3 S2 121.5(4) . . ?
N5 C3 S2 118.6(3) . . ?
N6 C4 C2 119.2(4) . 5_655 ?
N6 C4 H4 120.4 . . ?
C2 C4 H4 120.4 5_655 . ?
O1 C5 N7 125.4(7) . . ?
O1 C5 H5 117.3 . . ?
N7 C5 H5 117.3 . . ?
N7 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 N8 125.3(4) . . ?
O2 C8 H8 117.3 . . ?
N8 C8 H8 117.3 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.375