#==============================================================================
data_global
loop_
_journal_name_full                 'European Journal of Chemistry'
_journal_coden_ASTM                EJCUA9
_journal_volume                    11
_journal_issue                     1
_journal_year                      2020
_journal_page_first                50
_journal_page_last                 59
#===============================================================================
data_3
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             2-(4,5-diphenyl-1H-imidazol-2-yl)phenol
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C21 H16 N2 O'
_chemical_formula_weight          312.36

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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    	'P -1'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.5451(9)
_cell_length_b                    12.4531(9)
_cell_length_c                    13.8175(10)
_cell_angle_alpha                 68.757(7)
_cell_angle_beta                  86.626(7)
_cell_angle_gamma                 85.711(7)
_cell_volume                      1685.5(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9060
_cell_measurement_theta_min       3.02
_cell_measurement_theta_max       29.12

_exptl_crystal_description        'cubic'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.48
_exptl_crystal_size_mid           0.46
_exptl_crystal_size_min           0.44
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.231
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              656
_exptl_absorpt_coefficient_mu     0.077
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.952
_exptl_absorpt_correction_T_max   0.957
_exptl_absorpt_process_details    '(Blessing,1995)'

_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_type   'Xcalibur, Eos'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             14658
_diffrn_reflns_av_R_equivalents   0.0424
_diffrn_reflns_av_sigmaI/netI     0.1099
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          29.12
_reflns_number_total              9060
_reflns_number_gt                 3011
_reflns_threshold_expression      >2\s(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^ > 2\s(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^)+(0.0330P)^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     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0073(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          9060
_refine_ls_number_parameters      442
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1860
_refine_ls_R_factor_gt            0.0638
_refine_ls_wR_factor_ref          0.1457
_refine_ls_wR_factor_gt           0.0985
_refine_ls_goodness_of_fit_ref    0.988
_refine_ls_restrained_S_all       0.988
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.001

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
O1 O 0.1892(2) 0.68731(16) 0.44981(12) 0.0803(7) Uani 1 1 d . . .
H1 H 0.1937 0.6946 0.3883 0.120 Uiso 1 1 calc R . .
O2 O 0.8537(2) 0.78247(16) 0.61704(14) 0.0982(8) Uani 1 1 d . . .
H2 H 0.8073 0.8217 0.5700 0.147 Uiso 1 1 calc R . .
C C 0.6035(3) 1.2541(3) 0.3626(2) 0.0565(8) Uani 1 1 d . . .
C99 C 0.6078(3) 1.3008(3) 0.2556(2) 0.0755(10) Uani 1 1 d . . .
H99 H 0.6419 1.2565 0.2176 0.091 Uiso 1 1 calc R . .
C100 C 0.5494(3) 1.3214(3) 0.4165(2) 0.0736(9) Uani 1 1 d . . .
H100 H 0.5429 1.2910 0.4887 0.088 Uiso 1 1 calc R . .
C103 C 0.5619(4) 1.4129(4) 0.2043(3) 0.0971(12) Uani 1 1 d . . .
H103 H 0.5649 1.4433 0.1320 0.116 Uiso 1 1 calc R . .
C102 C 0.5123(4) 1.4795(3) 0.2582(4) 0.1017(12) Uani 1 1 d . . .
H102 H 0.4836 1.5556 0.2233 0.122 Uiso 1 1 calc R . .
C101 C 0.5051(3) 1.4334(3) 0.3639(3) 0.0941(11) Uani 1 1 d . . .
H101 H 0.4697 1.4780 0.4010 0.113 Uiso 1 1 calc R . .
H87 H 0.176(2) 0.379(2) 0.3241(17) 0.070(9) Uiso 1 1 d . . .
H H 0.774(3) 1.193(2) 0.5077(19) 0.093(10) Uiso 1 1 d . . .
N1 N 0.1854(2) 0.4564(2) 0.29618(16) 0.0529(6) Uani 1 1 d . . .
N2 N 0.1972(2) 0.63419(18) 0.28952(14) 0.0523(6) Uani 1 1 d . . .
N3 N 0.7415(2) 0.95610(19) 0.48791(15) 0.0540(6) Uani 1 1 d . . .
N4 N 0.7512(2) 1.1297(2) 0.49185(16) 0.0536(6) Uani 1 1 d . . .
C005 C 0.7973(3) 1.0194(3) 0.53133(19) 0.0506(7) Uani 1 1 d . . .
C006 C 0.1674(2) 0.4916(2) 0.46414(17) 0.0482(7) Uani 1 1 d . . .
C007 C 0.1828(2) 0.5260(2) 0.35203(17) 0.0490(7) Uani 1 1 d . . .
C008 C 0.8900(3) 0.9712(2) 0.61227(18) 0.0495(7) Uani 1 1 d . . .
C009 C 0.1446(3) 0.3799(2) 0.52941(18) 0.0635(9) Uani 1 1 d . . .
H009 H 0.1412 0.3228 0.5012 0.076 Uiso 1 1 calc R . .
C010 C 0.1698(3) 0.5755(2) 0.50917(19) 0.0547(8) Uani 1 1 d . . .
C011 C 0.6620(3) 1.1398(3) 0.41869(19) 0.0523(7) Uani 1 1 d . . .
C012 C 0.1526(3) 0.5463(3) 0.61556(19) 0.0659(9) Uani 1 1 d . . .
H012 H 0.1560 0.6025 0.6448 0.079 Uiso 1 1 calc R . .
C013 C 0.9134(3) 0.8529(3) 0.6534(2) 0.0632(8) Uani 1 1 d . . .
C014 C 0.5808(3) 0.9843(3) 0.35669(18) 0.0556(8) Uani 1 1 d . . .
C015 C 0.6573(3) 1.0297(2) 0.41726(18) 0.0514(7) Uani 1 1 d . . .
C016 C 0.2085(2) 0.6337(2) 0.18900(18) 0.0520(7) Uani 1 1 d . . .
C018 C 0.2298(3) 0.7440(3) 0.10339(19) 0.0596(8) Uani 1 1 d . . .
C019 C 0.1305(3) 0.4352(3) 0.67781(19) 0.0689(9) Uani 1 1 d . . .
H019 H 0.1178 0.4164 0.7491 0.083 Uiso 1 1 calc R . .
C020 C 0.2008(3) 0.5236(2) 0.19218(18) 0.0532(7) Uani 1 1 d . . .
C021 C 0.2104(3) 0.4707(3) 0.11204(19) 0.0578(8) Uani 1 1 d . . .
C022 C 0.1269(3) 0.3515(2) 0.63541(19) 0.0684(9) Uani 1 1 d . . .
H022 H 0.1126 0.2759 0.6779 0.082 Uiso 1 1 calc R . .
C023 C 0.6211(3) 0.8822(3) 0.34409(19) 0.0715(9) Uani 1 1 d . . .
H023 H 0.6967 0.8442 0.3733 0.086 Uiso 1 1 calc R . .
C024 C 1.0583(3) 0.8717(3) 0.7720(2) 0.0785(10) Uani 1 1 d . . .
H024 H 1.1138 0.8382 0.8261 0.094 Uiso 1 1 calc R . .
C025 C 0.9538(3) 1.0381(3) 0.6522(2) 0.0696(9) Uani 1 1 d . . .
H025 H 0.9398 1.1179 0.6252 0.084 Uiso 1 1 calc R . .
C026 C 0.1611(3) 0.8427(3) 0.1026(2) 0.0811(10) Uani 1 1 d . . .
H026 H 0.0976 0.8378 0.1534 0.097 Uiso 1 1 calc R . .
C027 C 0.1609(3) 0.5283(3) 0.0153(2) 0.0719(9) Uani 1 1 d . . .
H027 H 0.1220 0.6018 0.0000 0.086 Uiso 1 1 calc R . .
C028 C 0.2672(3) 0.3618(3) 0.1325(2) 0.0803(10) Uani 1 1 d . . .
H028 H 0.3013 0.3219 0.1973 0.096 Uiso 1 1 calc R . .
C029 C 0.4684(3) 1.0392(3) 0.31212(19) 0.0675(9) Uani 1 1 d . . .
H029 H 0.4390 1.1082 0.3195 0.081 Uiso 1 1 calc R . .
C030 C 1.0375(3) 0.9891(3) 0.7310(2) 0.0797(10) Uani 1 1 d . . .
H030 H 1.0799 1.0356 0.7565 0.096 Uiso 1 1 calc R . .
C031 C 0.4405(4) 0.8903(4) 0.2449(2) 0.0917(13) Uani 1 1 d . . .
H031 H 0.3936 0.8592 0.2075 0.110 Uiso 1 1 calc R . .
C032 C 0.5517(4) 0.8350(3) 0.2890(2) 0.0893(12) Uani 1 1 d . . .
H032 H 0.5804 0.7657 0.2819 0.107 Uiso 1 1 calc R . .
C033 C 0.3992(3) 0.9922(3) 0.2565(2) 0.0846(11) Uani 1 1 d . . .
H033 H 0.3240 1.0302 0.2267 0.101 Uiso 1 1 calc R . .
C034 C 0.9972(3) 0.8036(3) 0.7329(2) 0.0831(10) Uani 1 1 d . . .
H034 H 1.0122 0.7239 0.7601 0.100 Uiso 1 1 calc R . .
C036 C 0.1688(3) 0.4779(3) -0.0588(2) 0.0951(12) Uani 1 1 d . . .
H036 H 0.1357 0.5175 -0.1239 0.114 Uiso 1 1 calc R . .
C037 C 0.3225(3) 0.7537(3) 0.0263(2) 0.0834(11) Uani 1 1 d . . .
H037 H 0.3697 0.6883 0.0244 0.100 Uiso 1 1 calc R . .
C039 C 0.2744(3) 0.3103(3) 0.0580(2) 0.0973(12) Uani 1 1 d . . .
H039 H 0.3124 0.2365 0.0729 0.117 Uiso 1 1 calc R . .
C040 C 0.2254(4) 0.3692(4) -0.0364(3) 0.0996(13) Uani 1 1 d . . .
H040 H 0.2302 0.3354 -0.0867 0.120 Uiso 1 1 calc R . .
C041 C 0.3455(4) 0.8608(4) -0.0482(3) 0.1093(17) Uani 1 1 d . . .
H041 H 0.4084 0.8667 -0.0996 0.131 Uiso 1 1 calc R . .
C044 C 0.2770(5) 0.9571(4) -0.0469(3) 0.1160(18) Uani 1 1 d . . .
H044 H 0.2935 1.0286 -0.0970 0.139 Uiso 1 1 calc R . .
C046 C 0.1848(4) 0.9491(3) 0.0275(3) 0.1076(13) Uani 1 1 d . . .
H046 H 0.1374 1.0149 0.0281 0.129 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
O1 0.141(2) 0.0520(14) 0.0562(11) -0.0245(11) -0.0026(12) -0.0299(14)
O2 0.170(2) 0.0473(15) 0.0861(14) -0.0287(12) -0.0549(14) 0.0025(15)
C 0.0592(19) 0.052(2) 0.0573(18) -0.0180(16) -0.0018(15) -0.0098(16)
C99 0.082(2) 0.070(3) 0.066(2) -0.0150(19) -0.0036(18) -0.006(2)
C100 0.072(2) 0.067(3) 0.082(2) -0.028(2) -0.0005(18) 0.001(2)
C103 0.098(3) 0.089(3) 0.083(3) -0.004(3) -0.015(2) -0.005(3)
C102 0.080(3) 0.069(3) 0.136(4) -0.010(3) -0.032(3) 0.008(2)
C101 0.075(3) 0.080(3) 0.133(3) -0.048(3) -0.011(2) 0.013(2)
N1 0.0725(17) 0.0446(17) 0.0438(13) -0.0179(13) -0.0070(11) -0.0017(14)
N2 0.0652(16) 0.0481(16) 0.0444(12) -0.0164(11) -0.0046(11) -0.0088(13)
N3 0.0686(16) 0.0496(16) 0.0495(13) -0.0231(12) -0.0032(12) -0.0113(13)
N4 0.0688(17) 0.0421(17) 0.0536(14) -0.0202(13) -0.0051(12) -0.0076(14)
C005 0.0614(19) 0.0441(19) 0.0478(15) -0.0174(15) 0.0008(14) -0.0092(16)
C006 0.0586(18) 0.0463(18) 0.0431(15) -0.0192(14) -0.0052(13) -0.0060(15)
C007 0.0626(19) 0.0448(18) 0.0428(15) -0.0186(14) -0.0034(13) -0.0073(15)
C008 0.0616(19) 0.0407(18) 0.0467(15) -0.0159(14) -0.0045(14) -0.0025(15)
C009 0.094(2) 0.051(2) 0.0499(17) -0.0225(15) -0.0021(15) -0.0084(18)
C010 0.069(2) 0.049(2) 0.0491(16) -0.0183(15) -0.0077(14) -0.0132(16)
C011 0.0621(19) 0.050(2) 0.0448(15) -0.0155(15) -0.0013(14) -0.0089(16)
C012 0.092(2) 0.069(2) 0.0487(17) -0.0318(16) -0.0045(16) -0.0185(19)
C013 0.090(2) 0.050(2) 0.0567(17) -0.0273(16) -0.0129(16) -0.0004(18)
C014 0.061(2) 0.066(2) 0.0454(16) -0.0241(16) 0.0037(14) -0.0180(18)
C015 0.0596(19) 0.053(2) 0.0421(15) -0.0170(14) 0.0022(13) -0.0101(16)
C016 0.0576(19) 0.055(2) 0.0442(15) -0.0171(15) -0.0067(13) -0.0067(16)
C018 0.064(2) 0.068(2) 0.0462(16) -0.0173(17) -0.0080(15) -0.0162(18)
C019 0.089(2) 0.077(2) 0.0430(16) -0.0217(17) -0.0068(15) -0.011(2)
C020 0.0625(19) 0.055(2) 0.0435(16) -0.0195(15) -0.0066(13) -0.0036(16)
C021 0.065(2) 0.067(2) 0.0448(16) -0.0234(16) -0.0074(14) -0.0042(17)
C022 0.096(2) 0.053(2) 0.0487(17) -0.0089(16) -0.0034(16) -0.0035(18)
C023 0.090(2) 0.068(2) 0.0677(19) -0.0340(18) -0.0111(17) -0.017(2)
C024 0.081(2) 0.082(3) 0.076(2) -0.030(2) -0.0268(18) 0.009(2)
C025 0.078(2) 0.053(2) 0.083(2) -0.0262(18) -0.0220(18) -0.0089(18)
C026 0.085(3) 0.072(3) 0.072(2) -0.008(2) -0.0016(18) -0.012(2)
C027 0.086(2) 0.080(3) 0.0566(17) -0.0318(18) -0.0160(16) 0.0012(19)
C028 0.106(3) 0.078(3) 0.0620(19) -0.033(2) -0.0235(18) 0.015(2)
C029 0.061(2) 0.084(3) 0.0624(18) -0.0315(18) 0.0054(16) -0.019(2)
C030 0.078(2) 0.082(3) 0.087(2) -0.036(2) -0.0255(19) -0.008(2)
C031 0.098(3) 0.119(4) 0.077(2) -0.050(3) 0.003(2) -0.052(3)
C032 0.113(3) 0.085(3) 0.089(2) -0.049(2) -0.008(2) -0.029(3)
C033 0.067(2) 0.122(3) 0.071(2) -0.037(2) -0.0029(17) -0.028(2)
C034 0.119(3) 0.059(2) 0.073(2) -0.0253(19) -0.032(2) 0.014(2)
C036 0.127(3) 0.109(3) 0.060(2) -0.043(2) -0.031(2) 0.009(3)
C037 0.096(3) 0.097(3) 0.0609(19) -0.029(2) 0.0105(19) -0.034(2)
C039 0.137(3) 0.091(3) 0.080(2) -0.053(2) -0.023(2) 0.022(2)
C040 0.142(4) 0.102(3) 0.073(2) -0.054(3) -0.023(2) 0.009(3)
C041 0.140(4) 0.127(4) 0.059(2) -0.022(3) 0.020(2) -0.068(4)
C044 0.157(5) 0.100(4) 0.070(3) 0.007(3) -0.023(3) -0.060(4)
C046 0.130(4) 0.071(3) 0.097(3) 0.005(2) -0.019(3) -0.016(3)

_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C010 1.360(3) . ?
O1 H1 0.8200 . ?
O2 C013 1.363(3) . ?
O2 H2 0.8200 . ?
C C99 1.379(3) . ?
C C100 1.384(4) . ?
C C011 1.460(4) . ?
C99 C103 1.381(4) . ?
C99 H99 0.9300 . ?
C100 C101 1.378(4) . ?
C100 H100 0.9300 . ?
C103 C102 1.362(5) . ?
C103 H103 0.9300 . ?
C102 C101 1.361(4) . ?
C102 H102 0.9300 . ?
C101 H101 0.9300 . ?
N1 C007 1.352(3) . ?
N1 C020 1.383(3) . ?
N1 H87 0.91(2) . ?
N2 C007 1.325(3) . ?
N2 C016 1.389(3) . ?
N3 C005 1.335(3) . ?
N3 C015 1.383(3) . ?
N4 C005 1.345(3) . ?
N4 C011 1.387(3) . ?
N4 H 0.94(3) . ?
C005 C008 1.456(4) . ?
C006 C009 1.386(3) . ?
C006 C010 1.399(3) . ?
C006 C007 1.452(3) . ?
C008 C013 1.382(3) . ?
C008 C025 1.383(3) . ?
C009 C022 1.381(3) . ?
C009 H009 0.9300 . ?
C010 C012 1.385(3) . ?
C011 C015 1.382(3) . ?
C012 C019 1.368(3) . ?
C012 H012 0.9300 . ?
C013 C034 1.381(4) . ?
C014 C023 1.378(4) . ?
C014 C029 1.382(4) . ?
C014 C015 1.471(3) . ?
C016 C020 1.364(3) . ?
C016 C018 1.475(3) . ?
C018 C026 1.375(4) . ?
C018 C037 1.380(4) . ?
C019 C022 1.372(3) . ?
C019 H019 0.9300 . ?
C020 C021 1.476(3) . ?
C021 C028 1.378(4) . ?
C021 C027 1.380(3) . ?
C022 H022 0.9300 . ?
C023 C032 1.384(3) . ?
C023 H023 0.9300 . ?
C024 C030 1.368(4) . ?
C024 C034 1.372(4) . ?
C024 H024 0.9300 . ?
C025 C030 1.375(4) . ?
C025 H025 0.9300 . ?
C026 C046 1.385(4) . ?
C026 H026 0.9300 . ?
C027 C036 1.377(4) . ?
C027 H027 0.9300 . ?
C028 C039 1.392(3) . ?
C028 H028 0.9300 . ?
C029 C033 1.386(3) . ?
C029 H029 0.9300 . ?
C030 H030 0.9300 . ?
C031 C033 1.371(4) . ?
C031 C032 1.371(5) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C036 C040 1.372(4) . ?
C036 H036 0.9300 . ?
C037 C041 1.385(4) . ?
C037 H037 0.9300 . ?
C039 C040 1.356(4) . ?
C039 H039 0.9300 . ?
C040 H040 0.9300 . ?
C041 C044 1.359(5) . ?
C041 H041 0.9300 . ?
C044 C046 1.353(5) . ?
C044 H044 0.9300 . ?
C046 H046 0.9300 . ?

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
C010 O1 H1 109.5 . . ?
C013 O2 H2 109.5 . . ?
C99 C C100 118.2(3) . . ?
C99 C C011 121.4(3) . . ?
C100 C C011 120.2(3) . . ?
C C99 C103 120.4(3) . . ?
C C99 H99 119.8 . . ?
C103 C99 H99 119.8 . . ?
C101 C100 C 120.4(3) . . ?
C101 C100 H100 119.8 . . ?
C C100 H100 119.8 . . ?
C102 C103 C99 120.8(4) . . ?
C102 C103 H103 119.6 . . ?
C99 C103 H103 119.6 . . ?
C101 C102 C103 119.2(4) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C102 C101 C100 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C007 N1 C020 108.3(2) . . ?
C007 N1 H87 124.3(15) . . ?
C020 N1 H87 127.4(15) . . ?
C007 N2 C016 106.7(2) . . ?
C005 N3 C015 107.0(2) . . ?
C005 N4 C011 109.1(2) . . ?
C005 N4 H 127.9(18) . . ?
C011 N4 H 122.9(18) . . ?
N3 C005 N4 109.8(2) . . ?
N3 C005 C008 123.2(3) . . ?
N4 C005 C008 126.9(2) . . ?
C009 C006 C010 117.6(2) . . ?
C009 C006 C007 123.4(2) . . ?
C010 C006 C007 119.0(2) . . ?
N2 C007 N1 110.2(2) . . ?
N2 C007 C006 123.1(2) . . ?
N1 C007 C006 126.8(2) . . ?
C013 C008 C025 118.1(3) . . ?
C013 C008 C005 118.9(3) . . ?
C025 C008 C005 123.0(3) . . ?
C022 C009 C006 121.5(2) . . ?
C022 C009 H009 119.3 . . ?
C006 C009 H009 119.3 . . ?
O1 C010 C012 118.5(2) . . ?
O1 C010 C006 121.0(2) . . ?
C012 C010 C006 120.6(2) . . ?
C015 C011 N4 105.0(3) . . ?
C015 C011 C 136.7(3) . . ?
N4 C011 C 118.3(2) . . ?
C019 C012 C010 120.3(2) . . ?
C019 C012 H012 119.9 . . ?
C010 C012 H012 119.9 . . ?
O2 C013 C008 120.7(3) . . ?
O2 C013 C034 118.7(3) . . ?
C008 C013 C034 120.6(3) . . ?
C023 C014 C029 118.0(3) . . ?
C023 C014 C015 119.2(3) . . ?
C029 C014 C015 122.8(3) . . ?
C011 C015 N3 109.1(2) . . ?
C011 C015 C014 131.2(3) . . ?
N3 C015 C014 119.7(3) . . ?
C020 C016 N2 109.2(2) . . ?
C020 C016 C018 132.9(2) . . ?
N2 C016 C018 117.9(2) . . ?
C026 C018 C037 118.1(3) . . ?
C026 C018 C016 119.6(3) . . ?
C037 C018 C016 122.2(3) . . ?
C012 C019 C022 120.2(2) . . ?
C012 C019 H019 119.9 . . ?
C022 C019 H019 119.9 . . ?
C016 C020 N1 105.7(2) . . ?
C016 C020 C021 133.5(2) . . ?
N1 C020 C021 120.7(2) . . ?
C028 C021 C027 118.4(3) . . ?
C028 C021 C020 120.8(3) . . ?
C027 C021 C020 120.8(3) . . ?
C019 C022 C009 119.8(3) . . ?
C019 C022 H022 120.1 . . ?
C009 C022 H022 120.1 . . ?
C014 C023 C032 121.5(3) . . ?
C014 C023 H023 119.3 . . ?
C032 C023 H023 119.3 . . ?
C030 C024 C034 119.8(3) . . ?
C030 C024 H024 120.1 . . ?
C034 C024 H024 120.1 . . ?
C030 C025 C008 121.3(3) . . ?
C030 C025 H025 119.3 . . ?
C008 C025 H025 119.3 . . ?
C018 C026 C046 121.2(3) . . ?
C018 C026 H026 119.4 . . ?
C046 C026 H026 119.4 . . ?
C036 C027 C021 120.6(3) . . ?
C036 C027 H027 119.7 . . ?
C021 C027 H027 119.7 . . ?
C021 C028 C039 121.1(3) . . ?
C021 C028 H028 119.4 . . ?
C039 C028 H028 119.4 . . ?
C014 C029 C033 120.5(3) . . ?
C014 C029 H029 119.8 . . ?
C033 C029 H029 119.8 . . ?
C024 C030 C025 119.9(3) . . ?
C024 C030 H030 120.0 . . ?
C025 C030 H030 120.0 . . ?
C033 C031 C032 119.2(3) . . ?
C033 C031 H031 120.4 . . ?
C032 C031 H031 120.4 . . ?
C031 C032 C023 120.0(4) . . ?
C031 C032 H032 120.0 . . ?
C023 C032 H032 120.0 . . ?
C031 C033 C029 120.8(4) . . ?
C031 C033 H033 119.6 . . ?
C029 C033 H033 119.6 . . ?
C024 C034 C013 120.3(3) . . ?
C024 C034 H034 119.9 . . ?
C013 C034 H034 119.9 . . ?
C040 C036 C027 120.0(3) . . ?
C040 C036 H036 120.0 . . ?
C027 C036 H036 120.0 . . ?
C018 C037 C041 120.1(4) . . ?
C018 C037 H037 119.9 . . ?
C041 C037 H037 119.9 . . ?
C040 C039 C028 119.1(3) . . ?
C040 C039 H039 120.4 . . ?
C028 C039 H039 120.4 . . ?
C039 C040 C036 120.8(3) . . ?
C039 C040 H040 119.6 . . ?
C036 C040 H040 119.6 . . ?
C044 C041 C037 120.7(4) . . ?
C044 C041 H041 119.7 . . ?
C037 C041 H041 119.7 . . ?
C046 C044 C041 120.0(4) . . ?
C046 C044 H044 120.0 . . ?
C041 C044 H044 120.0 . . ?
C044 C046 C026 119.9(4) . . ?
C044 C046 H046 120.0 . . ?
C026 C046 H046 120.0 . . ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C100 C C99 C103 1.6(4) . . . . ?
C011 C C99 C103 -174.2(3) . . . . ?
C99 C C100 C101 -2.1(4) . . . . ?
C011 C C100 C101 173.8(3) . . . . ?
C C99 C103 C102 0.3(5) . . . . ?
C99 C103 C102 C101 -1.8(6) . . . . ?
C103 C102 C101 C100 1.2(5) . . . . ?
C C100 C101 C102 0.7(5) . . . . ?
C015 N3 C005 N4 0.6(3) . . . . ?
C015 N3 C005 C008 178.2(2) . . . . ?
C011 N4 C005 N3 -0.5(3) . . . . ?
C011 N4 C005 C008 -178.1(2) . . . . ?
C016 N2 C007 N1 0.4(3) . . . . ?
C016 N2 C007 C006 -179.8(2) . . . . ?
C020 N1 C007 N2 -0.7(3) . . . . ?
C020 N1 C007 C006 179.6(2) . . . . ?
C009 C006 C007 N2 175.9(3) . . . . ?
C010 C006 C007 N2 -1.1(4) . . . . ?
C009 C006 C007 N1 -4.3(4) . . . . ?
C010 C006 C007 N1 178.6(3) . . . . ?
N3 C005 C008 C013 -6.2(4) . . . . ?
N4 C005 C008 C013 171.1(2) . . . . ?
N3 C005 C008 C025 175.6(2) . . . . ?
N4 C005 C008 C025 -7.1(4) . . . . ?
C010 C006 C009 C022 -1.0(4) . . . . ?
C007 C006 C009 C022 -178.1(3) . . . . ?
C009 C006 C010 O1 -178.8(3) . . . . ?
C007 C006 C010 O1 -1.6(4) . . . . ?
C009 C006 C010 C012 1.3(4) . . . . ?
C007 C006 C010 C012 178.6(3) . . . . ?
C005 N4 C011 C015 0.3(3) . . . . ?
C005 N4 C011 C -177.4(2) . . . . ?
C99 C C011 C015 -52.4(4) . . . . ?
C100 C C011 C015 131.9(3) . . . . ?
C99 C C011 N4 124.4(3) . . . . ?
C100 C C011 N4 -51.3(3) . . . . ?
O1 C010 C012 C019 178.8(3) . . . . ?
C006 C010 C012 C019 -1.3(4) . . . . ?
C025 C008 C013 O2 -179.8(2) . . . . ?
C005 C008 C013 O2 1.9(4) . . . . ?
C025 C008 C013 C034 0.7(4) . . . . ?
C005 C008 C013 C034 -177.6(3) . . . . ?
N4 C011 C015 N3 0.1(3) . . . . ?
C C011 C015 N3 177.1(3) . . . . ?
N4 C011 C015 C014 179.5(2) . . . . ?
C C011 C015 C014 -3.4(5) . . . . ?
C005 N3 C015 C011 -0.4(3) . . . . ?
C005 N3 C015 C014 -179.9(2) . . . . ?
C023 C014 C015 C011 159.2(3) . . . . ?
C029 C014 C015 C011 -21.4(4) . . . . ?
C023 C014 C015 N3 -21.4(3) . . . . ?
C029 C014 C015 N3 157.9(2) . . . . ?
C007 N2 C016 C020 0.0(3) . . . . ?
C007 N2 C016 C018 -178.1(3) . . . . ?
C020 C016 C018 C026 139.2(3) . . . . ?
N2 C016 C018 C026 -43.3(4) . . . . ?
C020 C016 C018 C037 -44.8(5) . . . . ?
N2 C016 C018 C037 132.7(3) . . . . ?
C010 C012 C019 C022 0.9(5) . . . . ?
N2 C016 C020 N1 -0.3(3) . . . . ?
C018 C016 C020 N1 177.3(3) . . . . ?
N2 C016 C020 C021 -177.8(3) . . . . ?
C018 C016 C020 C021 -0.2(6) . . . . ?
C007 N1 C020 C016 0.6(3) . . . . ?
C007 N1 C020 C021 178.4(2) . . . . ?
C016 C020 C021 C028 143.9(3) . . . . ?
N1 C020 C021 C028 -33.3(4) . . . . ?
C016 C020 C021 C027 -37.1(5) . . . . ?
N1 C020 C021 C027 145.8(3) . . . . ?
C012 C019 C022 C009 -0.6(5) . . . . ?
C006 C009 C022 C019 0.7(5) . . . . ?
C029 C014 C023 C032 -0.3(4) . . . . ?
C015 C014 C023 C032 179.1(2) . . . . ?
C013 C008 C025 C030 -0.5(4) . . . . ?
C005 C008 C025 C030 177.8(3) . . . . ?
C037 C018 C026 C046 -0.7(5) . . . . ?
C016 C018 C026 C046 175.5(3) . . . . ?
C028 C021 C027 C036 -0.1(4) . . . . ?
C020 C021 C027 C036 -179.2(3) . . . . ?
C027 C021 C028 C039 -0.3(5) . . . . ?
C020 C021 C028 C039 178.8(3) . . . . ?
C023 C014 C029 C033 -0.1(4) . . . . ?
C015 C014 C029 C033 -179.4(2) . . . . ?
C034 C024 C030 C025 1.1(5) . . . . ?
C008 C025 C030 C024 -0.4(5) . . . . ?
C033 C031 C032 C023 -0.3(5) . . . . ?
C014 C023 C032 C031 0.4(5) . . . . ?
C032 C031 C033 C029 -0.1(5) . . . . ?
C014 C029 C033 C031 0.2(4) . . . . ?
C030 C024 C034 C013 -0.9(5) . . . . ?
O2 C013 C034 C024 -179.6(3) . . . . ?
C008 C013 C034 C024 0.0(5) . . . . ?
C021 C027 C036 C040 0.4(5) . . . . ?
C026 C018 C037 C041 0.9(4) . . . . ?
C016 C018 C037 C041 -175.2(3) . . . . ?
C021 C028 C039 C040 0.5(5) . . . . ?
C028 C039 C040 C036 -0.2(6) . . . . ?
C027 C036 C040 C039 -0.2(6) . . . . ?
C018 C037 C041 C044 -0.4(6) . . . . ?
C037 C041 C044 C046 -0.4(7) . . . . ?
C041 C044 C046 C026 0.5(6) . . . . ?
C018 C026 C046 C044 0.0(5) . . . . ?

_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              29.12
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    0.143
_refine_diff_density_min   -0.174
_refine_diff_density_rms    0.034