 
data_92src109
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C15 H18 Cl2 N O4'
_chemical_formula_sum
 'C15 H18 Cl2 N O4'
_chemical_formula_weight          347.20
 
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'
 'Cl'  'Cl'   0.1484   0.1585
 '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
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    7.351(4)
_cell_length_b                    13.523(3)
_cell_length_c                    17.741(4)
_cell_angle_alpha                 68.88(2)
_cell_angle_beta                  79.671(11)
_cell_angle_gamma                 82.341(18)
_cell_volume                      1613.9(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.429
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              724
_exptl_absorpt_coefficient_mu     0.419
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'

_diffrn_reflns_number             7021
_diffrn_reflns_av_R_equivalents   0.0593
_diffrn_reflns_av_sigmaI/netI     0.4891
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.36
_diffrn_reflns_theta_max          27.50
_reflns_number_total              6130
_reflns_number_gt                 765
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6130
_refine_ls_number_parameters      407
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2029
_refine_ls_R_factor_gt            0.0354
_refine_ls_wR_factor_ref          0.2518
_refine_ls_wR_factor_gt           0.0840
_refine_ls_goodness_of_fit_ref    0.393
_refine_ls_restrained_S_all       0.393
_refine_ls_shift/su_max           0.000
_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
Cl1 Cl 0.2019(3) -0.11780(18) 0.76344(17) 0.0709(7) Uani 1 1 d . . .
Cl2 Cl 0.3003(3) 0.10468(17) 0.76532(15) 0.0573(6) Uani 1 1 d . . .
O1 O -0.2456(7) 0.0734(4) 0.7240(4) 0.0522(14) Uani 1 1 d . . .
O2 O -0.1354(7) 0.1137(5) 0.9380(3) 0.0543(14) Uani 1 1 d . . .
O3 O -0.0618(8) 0.4658(5) 0.9177(5) 0.074(2) Uani 1 1 d . . .
O4 O 0.0212(8) 0.3603(4) 0.6801(4) 0.0578(15) Uani 1 1 d . . .
N1 N -0.2296(8) 0.1531(5) 0.7549(4) 0.0484(17) Uani 1 1 d . . .
H1 H -0.3212 0.1981 0.7598 0.058 Uiso 1 1 calc R . .
C1 C -0.1627(11) -0.0303(6) 0.7658(5) 0.050(2) Uani 1 1 d . . .
C2 C 0.0375(10) -0.0133(6) 0.7638(5) 0.0467(19) Uani 1 1 d . . .
C3 C 0.0795(9) 0.0760(5) 0.7694(4) 0.0359(16) Uani 1 1 d . . .
C4 C -0.0718(9) 0.1563(6) 0.7755(4) 0.0365(16) Uani 1 1 d . . .
C5 C -0.0578(9) 0.2386(6) 0.8106(5) 0.0411(17) Uani 1 1 d . . .
C6 C -0.0969(10) 0.2164(6) 0.8940(5) 0.0461(19) Uani 1 1 d . . .
C7 C -0.0931(10) 0.2937(7) 0.9285(5) 0.051(2) Uani 1 1 d . . .
H7 H -0.1151 0.2766 0.9849 0.061 Uiso 1 1 calc R . .
C8 C -0.0568(10) 0.3947(7) 0.8786(6) 0.052(2) Uani 1 1 d . . .
C9 C -0.0153(10) 0.4206(6) 0.7949(5) 0.0481(19) Uani 1 1 d . . .
H9 H 0.0145 0.4890 0.7617 0.058 Uiso 1 1 calc R . .
C10 C -0.0190(10) 0.3424(6) 0.7615(5) 0.0442(18) Uani 1 1 d . . .
C11 C -0.2603(12) -0.0731(8) 0.8539(6) 0.071(3) Uani 1 1 d . . .
H11A H -0.2457 -0.0266 0.8822 0.107 Uiso 1 1 calc R . .
H11B H -0.2065 -0.1429 0.8810 0.107 Uiso 1 1 calc R . .
H11C H -0.3898 -0.0764 0.8537 0.107 Uiso 1 1 calc R . .
C12 C -0.1915(12) -0.0971(7) 0.7159(6) 0.071(3) Uani 1 1 d . . .
H12A H -0.3215 -0.0959 0.7141 0.106 Uiso 1 1 calc R . .
H12B H -0.1433 -0.1690 0.7408 0.106 Uiso 1 1 calc R . .
H12C H -0.1277 -0.0682 0.6614 0.106 Uiso 1 1 calc R . .
C13 C -0.1952(14) 0.0850(8) 1.0242(5) 0.079(3) Uani 1 1 d . . .
H13A H -0.0987 0.0955 1.0499 0.119 Uiso 1 1 calc R . .
H13B H -0.2224 0.0117 1.0465 0.119 Uiso 1 1 calc R . .
H13C H -0.3046 0.1287 1.0338 0.119 Uiso 1 1 calc R . .
C14 C -0.0275(13) 0.5730(8) 0.8701(7) 0.078(3) Uani 1 1 d . . .
H14A H 0.0919 0.5752 0.8374 0.116 Uiso 1 1 calc R . .
H14B H -0.0300 0.6127 0.9056 0.116 Uiso 1 1 calc R . .
H14C H -0.1214 0.6035 0.8353 0.116 Uiso 1 1 calc R . .
C15 C 0.0529(13) 0.4651(7) 0.6256(6) 0.067(3) Uani 1 1 d . . .
H15A H -0.0518 0.5126 0.6338 0.101 Uiso 1 1 calc R . .
H15B H 0.0699 0.4662 0.5704 0.101 Uiso 1 1 calc R . .
H15C H 0.1620 0.4873 0.6357 0.101 Uiso 1 1 calc R . .
Cl1A Cl 0.4064(4) 0.8562(2) 0.44666(17) 0.0884(9) Uani 1 1 d . . .
Cl2A Cl 0.2307(3) 0.7089(2) 0.62368(17) 0.0730(7) Uani 1 1 d . . .
O1A O 0.7967(8) 0.7945(5) 0.5873(3) 0.0581(15) Uani 1 1 d . . .
O2A O 0.5650(8) 0.4857(4) 0.6347(3) 0.0562(15) Uani 1 1 d . . .
O3A O 0.4215(7) 0.2982(4) 0.9259(3) 0.0565(15) Uani 1 1 d . . .
O4A O 0.5010(8) 0.6686(4) 0.8167(3) 0.0565(15) Uani 1 1 d . . .
N1A N 0.7475(9) 0.7003(5) 0.6510(4) 0.0532(17) Uani 1 1 d . . .
H1A H 0.8241 0.6640 0.6841 0.064 Uiso 1 1 calc R . .
C1A C 0.7372(11) 0.8092(7) 0.5099(5) 0.053(2) Uani 1 1 d . . .
C2A C 0.5342(12) 0.7957(7) 0.5264(5) 0.056(2) Uani 1 1 d . . .
C3A C 0.4616(11) 0.7299(6) 0.5984(5) 0.049(2) Uani 1 1 d . . .
C4A C 0.5863(10) 0.6702(6) 0.6584(5) 0.0399(17) Uani 1 1 d . . .
C5A C 0.5351(10) 0.5739(6) 0.7277(5) 0.0422(17) Uani 1 1 d . . .
C6A C 0.5285(10) 0.4788(6) 0.7146(5) 0.0445(18) Uani 1 1 d . . .
C7A C 0.4914(10) 0.3831(6) 0.7793(5) 0.0480(19) Uani 1 1 d . . .
H7A H 0.4876 0.3203 0.7697 0.058 Uiso 1 1 calc R . .
C8A C 0.4612(10) 0.3860(6) 0.8564(5) 0.0450(18) Uani 1 1 d . . .
C9A C 0.4609(10) 0.4795(6) 0.8719(5) 0.0456(18) Uani 1 1 d . . .
H9A H 0.4347 0.4796 0.9251 0.055 Uiso 1 1 calc R . .
C10A C 0.4994(10) 0.5711(6) 0.8085(5) 0.048(2) Uani 1 1 d . . .
C11A C 0.8465(13) 0.7291(8) 0.4728(7) 0.085(3) Uani 1 1 d . . .
H11D H 0.8072 0.6592 0.5040 0.128 Uiso 1 1 calc R . .
H11E H 0.9765 0.7299 0.4736 0.128 Uiso 1 1 calc R . .
H11F H 0.8242 0.7480 0.4174 0.128 Uiso 1 1 calc R . .
C12A C 0.7879(15) 0.9230(8) 0.4577(6) 0.090(3) Uani 1 1 d . . .
H12D H 0.7601 0.9396 0.4034 0.136 Uiso 1 1 calc R . .
H12E H 0.9179 0.9281 0.4555 0.136 Uiso 1 1 calc R . .
H12F H 0.7174 0.9722 0.4815 0.136 Uiso 1 1 calc R . .
C13A C 0.5747(13) 0.3922(7) 0.6140(6) 0.066(2) Uani 1 1 d . . .
H13D H 0.6748 0.3438 0.6369 0.098 Uiso 1 1 calc R . .
H13E H 0.5956 0.4112 0.5557 0.098 Uiso 1 1 calc R . .
H13F H 0.4601 0.3587 0.6355 0.098 Uiso 1 1 calc R . .
C14A C 0.3978(11) 0.2034(6) 0.9140(5) 0.056(2) Uani 1 1 d . . .
H14D H 0.3110 0.2176 0.8763 0.084 Uiso 1 1 calc R . .
H14E H 0.3516 0.1520 0.9653 0.084 Uiso 1 1 calc R . .
H14F H 0.5148 0.1761 0.8925 0.084 Uiso 1 1 calc R . .
C15A C 0.4736(12) 0.6706(7) 0.8969(6) 0.066(3) Uani 1 1 d . . .
H15D H 0.3508 0.6512 0.9226 0.099 Uiso 1 1 calc R . .
H15E H 0.4885 0.7408 0.8952 0.099 Uiso 1 1 calc R . .
H15F H 0.5629 0.6211 0.9274 0.099 Uiso 1 1 calc R . .
 
 
_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
Cl1 C2 1.734(7) . ?
Cl2 C3 1.702(7) . ?
O1 N1 1.399(7) . ?
O1 C1 1.440(9) . ?
O2 C6 1.364(9) . ?
O2 C13 1.434(10) . ?
O3 C8 1.367(9) . ?
O3 C14 1.419(11) . ?
O4 C10 1.359(9) . ?
O4 C15 1.420(10) . ?
N1 C4 1.288(8) . ?
N1 H1 0.8600 . ?
C1 C2 1.511(10) . ?
C1 C12 1.529(10) . ?
C1 C11 1.532(12) . ?
C2 C3 1.327(9) . ?
C3 C4 1.465(9) . ?
C4 C5 1.480(9) . ?
C5 C6 1.383(11) . ?
C5 C10 1.396(11) . ?
C6 C7 1.395(10) . ?
C7 C8 1.364(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(12) . ?
C9 C10 1.391(10) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Cl1A C2A 1.730(9) . ?
Cl2A C3A 1.711(8) . ?
O1A N1A 1.403(8) . ?
O1A C1A 1.452(9) . ?
O2A C6A 1.364(9) . ?
O2A C13A 1.429(9) . ?
O3A C8A 1.387(9) . ?
O3A C14A 1.409(8) . ?
O4A C10A 1.380(8) . ?
O4A C15A 1.410(9) . ?
N1A C4A 1.273(9) . ?
N1A H1A 0.8600 . ?
C1A C2A 1.491(12) . ?
C1A C11A 1.531(11) . ?
C1A C12A 1.538(12) . ?
C2A C3A 1.331(12) . ?
C3A C4A 1.469(10) . ?
C4A C5A 1.470(11) . ?
C5A C6A 1.396(10) . ?
C5A C10A 1.398(11) . ?
C6A C7A 1.406(11) . ?
C7A C8A 1.359(11) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.387(10) . ?
C9A C10A 1.362(11) . ?
C9A H9A 0.9300 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 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
N1 O1 C1 115.9(6) . . ?
C6 O2 C13 118.7(6) . . ?
C8 O3 C14 118.7(8) . . ?
C10 O4 C15 119.1(6) . . ?
C4 N1 O1 117.2(5) . . ?
C4 N1 H1 121.4 . . ?
O1 N1 H1 121.4 . . ?
O1 C1 C2 105.0(6) . . ?
O1 C1 C12 103.8(7) . . ?
C2 C1 C12 114.7(7) . . ?
O1 C1 C11 109.9(7) . . ?
C2 C1 C11 110.9(7) . . ?
C12 C1 C11 112.0(8) . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 Cl1 122.3(6) . . ?
C1 C2 Cl1 117.8(5) . . ?
C2 C3 C4 118.1(6) . . ?
C2 C3 Cl2 123.5(6) . . ?
C4 C3 Cl2 118.3(5) . . ?
N1 C4 C3 120.2(6) . . ?
N1 C4 C5 116.8(6) . . ?
C3 C4 C5 122.8(6) . . ?
C6 C5 C10 117.5(6) . . ?
C6 C5 C4 120.3(7) . . ?
C10 C5 C4 122.0(7) . . ?
O2 C6 C5 114.4(6) . . ?
O2 C6 C7 124.0(7) . . ?
C5 C6 C7 121.6(8) . . ?
C8 C7 C6 119.2(8) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 O3 115.1(8) . . ?
C7 C8 C9 121.4(7) . . ?
O3 C8 C9 123.5(9) . . ?
C8 C9 C10 118.6(8) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
O4 C10 C9 122.8(8) . . ?
O4 C10 C5 115.6(6) . . ?
C9 C10 C5 121.6(8) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1A O1A C1A 115.3(6) . . ?
C6A O2A C13A 120.0(7) . . ?
C8A O3A C14A 116.9(6) . . ?
C10A O4A C15A 116.9(7) . . ?
C4A N1A O1A 118.1(7) . . ?
C4A N1A H1A 121.0 . . ?
O1A N1A H1A 121.0 . . ?
O1A C1A C2A 107.2(7) . . ?
O1A C1A C11A 110.1(7) . . ?
C2A C1A C11A 111.8(7) . . ?
O1A C1A C12A 102.7(7) . . ?
C2A C1A C12A 114.0(8) . . ?
C11A C1A C12A 110.5(8) . . ?
C3A C2A C1A 119.4(8) . . ?
C3A C2A Cl1A 122.3(8) . . ?
C1A C2A Cl1A 117.9(7) . . ?
C2A C3A C4A 118.5(8) . . ?
C2A C3A Cl2A 123.2(7) . . ?
C4A C3A Cl2A 118.3(6) . . ?
N1A C4A C3A 120.1(7) . . ?
N1A C4A C5A 117.1(7) . . ?
C3A C4A C5A 122.8(7) . . ?
C6A C5A C10A 117.1(7) . . ?
C6A C5A C4A 120.0(7) . . ?
C10A C5A C4A 122.8(7) . . ?
O2A C6A C5A 114.8(7) . . ?
O2A C6A C7A 123.1(7) . . ?
C5A C6A C7A 122.1(7) . . ?
C8A C7A C6A 117.5(7) . . ?
C8A C7A H7A 121.2 . . ?
C6A C7A H7A 121.2 . . ?
C7A C8A C9A 122.2(8) . . ?
C7A C8A O3A 123.9(7) . . ?
C9A C8A O3A 113.9(7) . . ?
C10A C9A C8A 119.4(7) . . ?
C10A C9A H9A 120.3 . . ?
C8A C9A H9A 120.3 . . ?
C9A C10A O4A 124.3(7) . . ?
C9A C10A C5A 121.6(7) . . ?
O4A C10A C5A 114.0(7) . . ?
C1A C11A H11D 109.5 . . ?
C1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C1A C12A H12D 109.5 . . ?
C1A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C1A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O2A C13A H13D 109.5 . . ?
O2A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
O2A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O3A C14A H14D 109.5 . . ?
O3A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
O3A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O4A C15A H15D 109.5 . . ?
O4A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
O4A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.824
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.824
_refine_diff_density_max    0.182
_refine_diff_density_min   -0.243
_refine_diff_density_rms    0.050
