 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2000-11-27 at 16:58:30
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf030 dreduc struct sortav
 
 
data_ljf030
 
_audit_creation_date            2000-11-27T16:58:30-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C14 H23 Cu1 N5 O7'
_chemical_formula_structural            'C14 H23 CU N5 O7'
_chemical_formula_sum                   'C14 H23 Cu N5 O7'
_chemical_formula_weight                436.91
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_space_group_name_Hall         '-P 1'
_symmetry_Int_Tables_number             2
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          7.3210(2)
_cell_length_b                          8.2780(2)
_cell_length_c                          16.3904(6)
_cell_angle_alpha                       80.8000(10)
_cell_angle_beta                        89.2620(10)
_cell_angle_gamma                       67.2880(10)
_cell_volume                            903.20(5)
_cell_formula_units_Z                   2
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           21280
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   blue
_exptl_crystal_size_max                 0.25
_exptl_crystal_size_mid                 0.23
_exptl_crystal_size_min                 0.03
_exptl_crystal_density_diffrn           1.607
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    454
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.258
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.792
_exptl_absorpt_correction_T_max         0.857
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.102123
_diffrn_orient_matrix_ub_12             -0.106502
_diffrn_orient_matrix_ub_13             -0.147564E-1
_diffrn_orient_matrix_ub_21             0.33462E-2
_diffrn_orient_matrix_ub_22             0.831082E-1
_diffrn_orient_matrix_ub_23             -0.103582
_diffrn_orient_matrix_ub_31             0.415297E-1
_diffrn_orient_matrix_ub_32             -0.418282E-1
_diffrn_orient_matrix_ub_33             -0.188876E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0356
_diffrn_reflns_av_unetI/netI            0.0411
_diffrn_reflns_number                   12462
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              8
_diffrn_reflns_limit_k_min              -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -21
_diffrn_reflns_limit_l_max              21
_diffrn_reflns_theta_min                3.02
_diffrn_reflns_theta_max                27.51
_diffrn_reflns_theta_full               27.51
_diffrn_measured_fraction_theta_full
                                        0.993
_diffrn_measured_fraction_theta_max
                                        0.993
_reflns_number_total                    4145
_reflns_number_gt                       3564
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0663P)²+2.4806P] where P=(Fo²+2Fc²)/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            none
_refine_ls_number_reflns                4145
_refine_ls_number_parameters            254
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0657
_refine_ls_R_factor_gt                  0.0553
_refine_ls_wR_factor_ref                0.1492
_refine_ls_wR_factor_gt                 0.142
_refine_ls_goodness_of_fit_ref          1.046
_refine_ls_restrained_S_all             1.046
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.326
_refine_diff_density_min                -0.798
_refine_diff_density_rms                0.102
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cu Cu 0.3201 1.2651 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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 0.21733(6) 0.00310(6) 0.34116(2) 0.02565(15) Uani 1 1 d ' ' ' ' ' '
N1 N 0.3039(4) -0.1463(4) 0.23472(17) 0.0243(6) Uani 1 1 d ' ' ' ' ' '
N4 N 0.3206(5) -0.2383(4) 0.41181(18) 0.0305(7) Uani 1 1 d ' ' ' ' ' '
H4 H 0.4109 -0.2435 0.4526 0.037 Uiso 1 1 calc R ' ' ' '
N7 N -0.0364(4) -0.0362(4) 0.33259(19) 0.0287(6) Uani 1 1 d ' ' ' ' ' '
H7 H -0.1408 0.0624 0.3455 0.034 Uiso 1 1 calc R ' ' ' '
N100 N 0.0033(4) 0.3546(4) 0.29251(16) 0.0197(5) Uani 1 1 d ' ' ' ' ' '
N200 N 0.4651(4) 0.1346(4) 0.40825(17) 0.0249(6) Uani 1 1 d ' ' ' ' ' '
O1 O 0.5510(7) -0.3386(5) -0.1914(2) 0.0460(13) Uani 0.793(9) 1 d P A 1
H1 H 0.5685 -0.2435 -0.2043 0.069 Uiso 0.793(9) 1 calc PR A 1
O1A O 0.835(3) -0.491(2) -0.1196(11) 0.059(6) Uani 0.207(9) 1 d P A 2
H1A H 0.8642 -0.5448 -0.1601 0.088 Uiso 0.207(9) 1 calc PR A 2
O100 O 0.1272(5) 0.2363(4) 0.27101(19) 0.0445(7) Uani 1 1 d ' ' ' ' ' '
O101 O -0.1050(6) 0.3409(5) 0.3534(2) 0.0606(10) Uani 1 1 d ' ' ' ' ' '
O102 O -0.0383(5) 0.5168(4) 0.2569(2) 0.0538(8) Uani 1 1 d ' ' ' ' ' '
O200 O 0.4754(4) 0.0326(4) 0.35542(17) 0.0331(6) Uani 1 1 d ' ' ' ' ' '
O201 O 0.6054(4) 0.1790(4) 0.41664(17) 0.0336(6) Uani 1 1 d ' ' ' ' ' '
O202 O 0.3176(4) 0.1820(4) 0.44935(18) 0.0416(7) Uani 1 1 d ' ' ' ' ' '
C2 C 0.4631(7) -0.3083(6) 0.2763(3) 0.0438(10) Uani 1 1 d ' ' ' ' ' '
H2A H 0.5848 -0.2845 0.2807 0.053 Uiso 1 1 calc R ' ' ' '
H2B H 0.4909 -0.4019 0.2416 0.053 Uiso 1 1 calc R ' ' ' '
C3 C 0.4180(8) -0.3760(6) 0.3600(3) 0.0460(11) Uani 1 1 d ' ' ' ' ' '
H3A H 0.5433 -0.4626 0.3894 0.055 Uiso 1 1 calc R ' ' ' '
H3B H 0.331 -0.4406 0.3542 0.055 Uiso 1 1 calc R ' ' ' '
C5 C 0.1402(7) -0.2554(7) 0.4512(3) 0.0471(11) Uani 1 1 d ' ' ' ' ' '
H5A H 0.1723 -0.381 0.4759 0.057 Uiso 1 1 calc R ' ' ' '
H5B H 0.1028 -0.1836 0.4961 0.057 Uiso 1 1 calc R ' ' ' '
C6 C -0.0300(6) -0.1946(6) 0.3895(3) 0.0417(10) Uani 1 1 d ' ' ' ' ' '
H6A H -0.0163 -0.2906 0.3579 0.05 Uiso 1 1 calc R ' ' ' '
H6B H -0.1553 -0.1666 0.4185 0.05 Uiso 1 1 calc R ' ' ' '
C8 C -0.0611(6) -0.0448(7) 0.2432(3) 0.0421(10) Uani 1 1 d ' ' ' ' ' '
H8A H -0.1703 -0.0844 0.2357 0.051 Uiso 1 1 calc R ' ' ' '
H8B H -0.0985 0.0756 0.2103 0.051 Uiso 1 1 calc R ' ' ' '
C9 C 0.1234(6) -0.1685(6) 0.2116(2) 0.0354(9) Uani 1 1 d ' ' ' ' ' '
H9A H 0.1389 -0.2922 0.2331 0.042 Uiso 1 1 calc R ' ' ' '
H9B H 0.1085 -0.1505 0.1505 0.042 Uiso 1 1 calc R ' ' ' '
C10 C 0.3751(6) -0.0502(6) 0.1655(2) 0.0347(9) Uani 1 1 d ' ' ' ' ' '
H10A H 0.4845 -0.0246 0.1875 0.042 Uiso 1 1 calc R ' ' ' '
H10B H 0.2657 0.0652 0.145 0.042 Uiso 1 1 calc R ' ' ' '
C11 C 0.6456(7) -0.4258(6) -0.1147(2) 0.0423(10) Uani 0.793(9) 1 d P A 1
H11A H 0.7895 -0.455 -0.1191 0.064 Uiso 0.793(9) 1 calc PR A 1
H11B H 0.6274 -0.5394 -0.1014 0.064 Uiso 0.793(9) 1 calc PR A 1
C11A C 0.6456(7) -0.4258(6) -0.1147(2) 0.0423(10) Uani 0.207(9) 1 d P A 2
H11C H 0.5983 -0.5239 -0.1086 0.064 Uiso 0.207(9) 1 calc PR A 2
H11D H 0.5844 -0.3449 -0.1671 0.064 Uiso 0.207(9) 1 calc PR A 2
C111 C 0.4477(6) -0.1466(5) 0.0925(2) 0.0307(8) Uani 1 1 d ' ' A ' '
C112 C 0.6383(6) -0.2728(6) 0.0929(2) 0.0363(9) Uani 1 1 d ' ' ' ' ' '
H112 H 0.7267 -0.3 0.1397 0.044 Uiso 1 1 calc R ' ' ' '
C113 C 0.7029(6) -0.3610(6) 0.0257(3) 0.0372(9) Uani 1 1 d ' ' A ' '
H113 H 0.8348 -0.4466 0.0271 0.045 Uiso 1 1 calc R ' ' ' '
C114 C 0.5764(6) -0.3248(5) -0.0433(2) 0.0330(8) Uani 1 1 d ' ' ' ' ' '
C115 C 0.3864(6) -0.1981(6) -0.0438(2) 0.0355(9) Uani 1 1 d ' ' A ' '
H115 H 0.2981 -0.1712 -0.0905 0.043 Uiso 1 1 calc R ' ' ' '
C116 C 0.3217(6) -0.1089(5) 0.0231(2) 0.0320(8) Uani 1 1 d ' ' ' ' ' '
H116 H 0.1905 -0.0217 0.0212 0.038 Uiso 1 1 calc R A ' '
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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 O100 1.952(3) ' ' ?
Cu1 N4 2.005(3) ' ' ?
Cu1 N7 2.016(3) ' ' ?
Cu1 O200 2.018(3) ' ' ?
Cu1 N1 2.243(3) ' ' ?
N1 C9 1.465(4) ' ' ?
N1 C2 1.464(5) ' ' ?
N1 C10 1.486(4) ' ' ?
N4 C3 1.482(5) ' ' ?
N4 C5 1.508(5) ' ' ?
N4 H4 0.93 ' ' ?
N7 C6 1.468(5) ' ' ?
N7 C8 1.495(5) ' ' ?
N7 H7 0.93 ' ' ?
N100 O100 1.150(4) ' ' ?
N100 O101 1.284(4) ' ' ?
N100 O102 1.295(4) ' ' ?
N200 O202 1.230(4) ' ' ?
N200 O201 1.233(4) ' ' ?
N200 O200 1.285(4) ' ' ?
O1 C11 1.388(6) ' ' ?
O1 H1 0.84 ' ' ?
O1A H1A 0.84 ' ' ?
C2 C3 1.480(6) ' ' ?
C2 H2A 0.99 ' ' ?
C2 H2B 0.99 ' ' ?
C3 H3A 0.99 ' ' ?
C3 H3B 0.99 ' ' ?
C5 C6 1.488(7) ' ' ?
C5 H5A 0.99 ' ' ?
C5 H5B 0.99 ' ' ?
C6 H6A 0.99 ' ' ?
C6 H6B 0.99 ' ' ?
C8 C9 1.492(6) ' ' ?
C8 H8A 0.99 ' ' ?
C8 H8B 0.99 ' ' ?
C9 H9A 0.99 ' ' ?
C9 H9B 0.99 ' ' ?
C10 C111 1.520(5) ' ' ?
C10 H10A 0.99 ' ' ?
C10 H10B 0.99 ' ' ?
C11 C114 1.516(5) ' ' ?
C11 H11A 0.99 ' ' ?
C11 H11B 0.99 ' ' ?
C111 C112 1.382(6) ' ' ?
C111 C116 1.392(5) ' ' ?
C112 C113 1.395(5) ' ' ?
C112 H112 0.95 ' ' ?
C113 C114 1.390(6) ' ' ?
C113 H113 0.95 ' ' ?
C114 C115 1.380(6) ' ' ?
C115 C116 1.395(5) ' ' ?
C115 H115 0.95 ' ' ?
C116 H116 0.95 ' ' ?
 
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
O100 Cu1 N4 177.77(13) ' ' ' ' ?
O100 Cu1 N7 97.27(13) ' ' ' ' ?
N4 Cu1 N7 84.65(13) ' ' ' ' ?
O100 Cu1 O200 85.63(13) ' ' ' ' ?
N4 Cu1 O200 92.47(13) ' ' ' ' ?
N7 Cu1 O200 176.90(12) ' ' ' ' ?
O100 Cu1 N1 94.16(12) ' ' ' ' ?
N4 Cu1 N1 84.88(12) ' ' ' ' ?
N7 Cu1 N1 84.46(11) ' ' ' ' ?
O200 Cu1 N1 96.47(10) ' ' ' ' ?
C9 N1 C2 115.0(3) ' ' ' ' ?
C9 N1 C10 112.9(3) ' ' ' ' ?
C2 N1 C10 112.3(3) ' ' ' ' ?
C9 N1 Cu1 103.9(2) ' ' ' ' ?
C2 N1 Cu1 99.5(2) ' ' ' ' ?
C10 N1 Cu1 112.1(2) ' ' ' ' ?
C3 N4 C5 112.8(3) ' ' ' ' ?
C3 N4 Cu1 109.9(2) ' ' ' ' ?
C5 N4 Cu1 104.6(3) ' ' ' ' ?
C3 N4 H4 109.8 ' ' ' ' ?
C5 N4 H4 109.8 ' ' ' ' ?
Cu1 N4 H4 109.8 ' ' ' ' ?
C6 N7 C8 114.2(3) ' ' ' ' ?
C6 N7 Cu1 111.9(3) ' ' ' ' ?
C8 N7 Cu1 104.5(2) ' ' ' ' ?
C6 N7 H7 108.7 ' ' ' ' ?
C8 N7 H7 108.7 ' ' ' ' ?
Cu1 N7 H7 108.7 ' ' ' ' ?
O100 N100 O101 124.4(3) ' ' ' ' ?
O100 N100 O102 122.0(3) ' ' ' ' ?
O101 N100 O102 113.5(3) ' ' ' ' ?
O202 N200 O201 122.5(3) ' ' ' ' ?
O202 N200 O200 119.0(3) ' ' ' ' ?
O201 N200 O200 118.5(3) ' ' ' ' ?
C11 O1 H1 109.5 ' ' ' ' ?
N100 O100 Cu1 119.2(2) ' ' ' ' ?
N200 O200 Cu1 111.7(2) ' ' ' ' ?
N1 C2 C3 114.0(3) ' ' ' ' ?
N1 C2 H2A 108.7 ' ' ' ' ?
C3 C2 H2A 108.7 ' ' ' ' ?
N1 C2 H2B 108.7 ' ' ' ' ?
C3 C2 H2B 108.7 ' ' ' ' ?
H2A C2 H2B 107.6 ' ' ' ' ?
C2 C3 N4 115.0(4) ' ' ' ' ?
C2 C3 H3A 108.5 ' ' ' ' ?
N4 C3 H3A 108.5 ' ' ' ' ?
C2 C3 H3B 108.5 ' ' ' ' ?
N4 C3 H3B 108.5 ' ' ' ' ?
H3A C3 H3B 107.5 ' ' ' ' ?
C6 C5 N4 111.3(3) ' ' ' ' ?
C6 C5 H5A 109.4 ' ' ' ' ?
N4 C5 H5A 109.4 ' ' ' ' ?
C6 C5 H5B 109.4 ' ' ' ' ?
N4 C5 H5B 109.4 ' ' ' ' ?
H5A C5 H5B 108 ' ' ' ' ?
N7 C6 C5 110.1(3) ' ' ' ' ?
N7 C6 H6A 109.6 ' ' ' ' ?
C5 C6 H6A 109.6 ' ' ' ' ?
N7 C6 H6B 109.6 ' ' ' ' ?
C5 C6 H6B 109.6 ' ' ' ' ?
H6A C6 H6B 108.2 ' ' ' ' ?
C9 C8 N7 112.2(3) ' ' ' ' ?
C9 C8 H8A 109.2 ' ' ' ' ?
N7 C8 H8A 109.2 ' ' ' ' ?
C9 C8 H8B 109.2 ' ' ' ' ?
N7 C8 H8B 109.2 ' ' ' ' ?
H8A C8 H8B 107.9 ' ' ' ' ?
N1 C9 C8 114.2(3) ' ' ' ' ?
N1 C9 H9A 108.7 ' ' ' ' ?
C8 C9 H9A 108.7 ' ' ' ' ?
N1 C9 H9B 108.7 ' ' ' ' ?
C8 C9 H9B 108.7 ' ' ' ' ?
H9A C9 H9B 107.6 ' ' ' ' ?
N1 C10 C111 115.7(3) ' ' ' ' ?
N1 C10 H10A 108.4 ' ' ' ' ?
C111 C10 H10A 108.4 ' ' ' ' ?
N1 C10 H10B 108.4 ' ' ' ' ?
C111 C10 H10B 108.4 ' ' ' ' ?
H10A C10 H10B 107.4 ' ' ' ' ?
O1 C11 C114 115.8(4) ' ' ' ' ?
O1 C11 H11A 108.3 ' ' ' ' ?
C114 C11 H11A 108.3 ' ' ' ' ?
O1 C11 H11B 108.3 ' ' ' ' ?
C114 C11 H11B 108.3 ' ' ' ' ?
H11A C11 H11B 107.4 ' ' ' ' ?
C112 C111 C116 118.3(3) ' ' ' ' ?
C112 C111 C10 121.6(4) ' ' ' ' ?
C116 C111 C10 120.1(4) ' ' ' ' ?
C111 C112 C113 121.0(4) ' ' ' ' ?
C111 C112 H112 119.5 ' ' ' ' ?
C113 C112 H112 119.5 ' ' ' ' ?
C114 C113 C112 120.7(4) ' ' ' ' ?
C114 C113 H113 119.6 ' ' ' ' ?
C112 C113 H113 119.6 ' ' ' ' ?
C115 C114 C113 118.2(3) ' ' ' ' ?
C115 C114 C11 121.5(4) ' ' ' ' ?
C113 C114 C11 120.3(4) ' ' ' ' ?
C114 C115 C116 121.3(4) ' ' ' ' ?
C114 C115 H115 119.4 ' ' ' ' ?
C116 C115 H115 119.4 ' ' ' ' ?
C111 C116 C115 120.5(4) ' ' ' ' ?
C111 C116 H116 119.7 ' ' ' ' ?
C115 C116 H116 119.7 ' ' ' ' ?
 
