

data_1

 

_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          'C19 H20 Cd N3 O7'

_chemical_formula_sum

 'C19 H20 Cd N3 O7'

_chemical_formula_weight          514.78

 

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'

 'Cd'  'Cd'  -0.8075   1.2024

 '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            Monoclinic

_symmetry_space_group_name_H-M    'P21/c'
_symmetry_space_group_name_Hall   '-P 2ybc'

 

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                    12.9617(18)

_cell_length_b                    10.2444(8)

_cell_length_c                    19.105(2)

_cell_angle_alpha                 90.00

_cell_angle_beta                  131.546(7)

_cell_angle_gamma                 90.00

_cell_volume                      1898.6(4)

_cell_formula_units_Z             4

_cell_measurement_temperature     296(2)

_cell_measurement_reflns_used     2461

_cell_measurement_theta_min       2.8433

_cell_measurement_theta_max       29.1561

 

_exptl_crystal_description        ?

_exptl_crystal_colour             ?

_exptl_crystal_size_max           0.23

_exptl_crystal_size_mid           0.20

_exptl_crystal_size_min           0.19

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.801

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              1036

_exptl_absorpt_coefficient_mu     1.200

_exptl_absorpt_correction_type    'multi-scan'

_exptl_absorpt_correction_T_min   0.7698

_exptl_absorpt_correction_T_max   0.8040

_exptl_absorpt_process_details    'SADABS(2009)'

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       296(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   'multiwire proportional'

_diffrn_measurement_method        'phi and omega scans'

_diffrn_detector_area_resol_mean  ?

_diffrn_standards_number          ?

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         ?

_diffrn_reflns_number             7910

_diffrn_reflns_av_R_equivalents   0.0380

_diffrn_reflns_av_sigmaI/netI     0.0514

_diffrn_reflns_limit_h_min        -15

_diffrn_reflns_limit_h_max        15

_diffrn_reflns_limit_k_min        -11

_diffrn_reflns_limit_k_max        12

_diffrn_reflns_limit_l_min        -20

_diffrn_reflns_limit_l_max        22

_diffrn_reflns_theta_min          2.85

_diffrn_reflns_theta_max          25.00

_reflns_number_total              3332

_reflns_number_gt                 2756

_reflns_threshold_expression      >2sigma(I)

 

_computing_data_collection        'Bruker FRAMBO'

_computing_cell_refinement        'Bruker FRAMBO'

_computing_data_reduction         'Bruker SAINT'

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics     'Bruker SHELXTL'

_computing_publication_material   'Bruker SHELXTL'

 

_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)+(0.0303P)²+1.1549P] 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          3332

_refine_ls_number_parameters      271

_refine_ls_number_restraints      1

_refine_ls_R_factor_all           0.0463

_refine_ls_R_factor_gt            0.0343

_refine_ls_wR_factor_ref          0.0745

_refine_ls_wR_factor_gt           0.0699

_refine_ls_goodness_of_fit_ref    0.976

_refine_ls_restrained_S_all       0.981

_refine_ls_shift/su_max           0.001

_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

Cd1 Cd 0.44525(3) 0.79358(3) 0.589576(17) 0.02302(11) Uani 1 1 d . . .

O1 O 0.3667(3) 0.8130(3) 0.66456(18) 0.0324(7) Uani 1 1 d . . .

O2 O 0.1853(3) 0.9309(3) 0.5535(2) 0.0493(9) Uani 1 1 d . . .

O3 O 0.4235(3) 0.7103(3) 0.95068(17) 0.0327(7) Uani 1 1 d . . .

O4 O 0.2432(3) 0.7393(3) 0.93749(17) 0.0346(7) Uani 1 1 d . . .

O5 O -0.4639(3) 0.4356(3) 0.38824(18) 0.0367(7) Uani 1 1 d . . .

O1W O 0.4644(3) 1.0157(3) 0.58235(18) 0.0381(7) Uani 1 1 d . . .

H1WA H 0.4693 1.0539 0.6247 0.057 Uiso 1 1 d R . .

H1WB H 0.5042 1.0628 0.5670 0.057 Uiso 1 1 d R . .

O2W O 0.4825(4) 0.5962(3) 0.7664(2) 0.0614(10) Uani 1 1 d . . .

H2WA H 0.4976 0.5609 0.7337 0.092 Uiso 1 1 d R . .

H2WB H 0.4222 0.6558 0.7348 0.092 Uiso 1 1 d R . .

N1 N -0.2412(3) 0.7582(3) 0.5436(2) 0.0223(7) Uani 1 1 d . . .

N2 N 0.6762(3) 0.7943(3) 0.7224(2) 0.0252(7) Uani 1 1 d . . .

N3 N 0.8864(3) 0.8635(3) 0.8400(2) 0.0303(8) Uani 1 1 d . . .

C1 C 0.2514(4) 0.8663(4) 0.6249(2) 0.0230(8) Uani 1 1 d . . .

C2 C 0.2991(4) 0.7369(4) 0.9032(2) 0.0242(9) Uani 1 1 d . . .

C3 C 0.0731(4) 0.8033(4) 0.7493(2) 0.0248(9) Uani 1 1 d . . .

H3 H 0.0332 0.7890 0.7749 0.030 Uiso 1 1 calc R . .

C4 C 0.2120(4) 0.7774(4) 0.8018(2) 0.0210(8) Uani 1 1 d . . .

C5 C 0.2702(4) 0.7963(3) 0.7624(2) 0.0219(8) Uani 1 1 d . . .

H5 H 0.3631 0.7778 0.7973 0.026 Uiso 1 1 calc R . .

C6 C 0.1912(4) 0.8427(4) 0.6709(2) 0.0207(8) Uani 1 1 d . . .

C7 C 0.0535(4) 0.8722(4) 0.6203(2) 0.0226(8) Uani 1 1 d . . .

H7 H 0.0011 0.9067 0.5604 0.027 Uiso 1 1 calc R . .

C8 C -0.0076(3) 0.8510(4) 0.6576(2) 0.0204(8) Uani 1 1 d . . .

C9 C -0.1596(4) 0.8756(4) 0.5994(2) 0.0257(9) Uani 1 1 d . . .

H9A H -0.1772 0.8981 0.6400 0.031 Uiso 1 1 calc R . .

H9B H -0.1881 0.9487 0.5577 0.031 Uiso 1 1 calc R . .

C10 C -0.3400(4) 0.5548(4) 0.5305(3) 0.0282(9) Uani 1 1 d . . .

H10 H -0.3560 0.4924 0.5578 0.034 Uiso 1 1 calc R . .

C11 C -0.2678(4) 0.6642(4) 0.5791(3) 0.0264(9) Uani 1 1 d . . .

H11 H -0.2356 0.6748 0.6391 0.032 Uiso 1 1 calc R . .

C12 C -0.2874(4) 0.7437(4) 0.4563(2) 0.0262(9) Uani 1 1 d . . .

H12 H -0.2690 0.8084 0.4318 0.031 Uiso 1 1 calc R . .

C13 C -0.3606(4) 0.6359(4) 0.4035(3) 0.0277(9) Uani 1 1 d . . .

H13 H -0.3907 0.6286 0.3439 0.033 Uiso 1 1 calc R . .

C14 C -0.3918(4) 0.5341(4) 0.4383(3) 0.0273(9) Uani 1 1 d . . .

C15 C 0.8878(4) 0.7298(4) 0.8486(3) 0.0367(10) Uani 1 1 d . . .

H15 H 0.9626 0.6779 0.8947 0.044 Uiso 1 1 calc R . .

C16 C 0.7577(4) 0.6897(4) 0.7759(3) 0.0319(10) Uani 1 1 d . . .

H16 H 0.7279 0.6035 0.7641 0.038 Uiso 1 1 calc R . .

C17 C 0.7576(4) 0.8975(4) 0.7635(3) 0.0291(9) Uani 1 1 d . . .

H17 H 0.7294 0.9827 0.7422 0.035 Uiso 1 1 calc R . .

C18 C 1.0043(4) 0.9519(5) 0.9032(3) 0.0494(13) Uani 1 1 d U . .

H18A H 0.9806 1.0382 0.8755 0.059 Uiso 1 1 calc R . .

H18B H 1.0823 0.9205 0.9114 0.059 Uiso 1 1 calc R . .

C19 C 1.0458(5) 0.9609(6) 1.0015(4) 0.0766(19) Uani 1 1 d U . .

H19A H 1.0471 0.8739 1.0221 0.092 Uiso 1 1 calc R . .

H19B H 1.1380 0.9969 1.0468 0.092 Uiso 1 1 calc R . .

 


 

_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

Cd1 O1 2.249(2) . ?

Cd1 O1W 2.303(3) . ?

Cd1 O4 2.307(3) 4_575 ?

Cd1 N2 2.308(3) . ?

Cd1 O5 2.369(3) 3_566 ?

Cd1 O3 2.476(2) 4_575 ?

Cd1 C2 2.724(4) 4_575 ?

O1 C1 1.267(4) . ?

O2 C1 1.218(4) . ?

O3 C2 1.248(4) . ?

O3 Cd1 2.476(2) 4_576 ?

O4 C2 1.259(4) . ?

O4 Cd1 2.307(3) 4_576 ?

O5 C14 1.274(5) . ?

O5 Cd1 2.369(3) 3_566 ?

O1W H1WA 0.8614 . ?

O1W H1WB 0.8871 . ?

O2W H2WA 0.8500 . ?

O2W H2WB 0.8501 . ?

N1 C11 1.349(5) . ?

N1 C12 1.354(4) . ?

N1 C9 1.485(5) . ?

N2 C17 1.322(5) . ?

N2 C16 1.369(5) . ?

N3 C17 1.345(5) . ?

N3 C15 1.379(5) . ?

N3 C18 1.471(5) . ?

C1 C6 1.532(5) . ?

C2 C4 1.515(5) . ?

C2 Cd1 2.724(4) 4_576 ?

C3 C4 1.386(5) . ?

C3 C8 1.404(5) . ?

C3 H3 0.9300 . ?

C4 C5 1.389(5) . ?

C5 C6 1.398(5) . ?

C5 H5 0.9300 . ?

C6 C7 1.387(5) . ?

C7 C8 1.389(5) . ?

C7 H7 0.9300 . ?

C8 C9 1.508(5) . ?

C9 H9A 0.9700 . ?

C9 H9B 0.9700 . ?

C10 C11 1.357(5) . ?

C10 C14 1.426(5) . ?

C10 H10 0.9300 . ?

C11 H11 0.9300 . ?

C12 C13 1.366(5) . ?

C12 H12 0.9300 . ?

C13 C14 1.431(5) . ?

C13 H13 0.9300 . ?

C15 C16 1.355(6) . ?

C15 H15 0.9300 . ?

C16 H16 0.9300 . ?

C17 H17 0.9300 . ?

C18 C19 1.577(7) . ?

C18 H18A 0.9700 . ?

C18 H18B 0.9700 . ?

C19 C19 1.400(10) 3_777 ?

C19 H19A 0.9700 . ?

C19 H19B 0.9700 . ?

 

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

O1 Cd1 O1W 93.62(10) . . ?

O1 Cd1 O4 101.52(10) . 4_575 ?

O1W Cd1 O4 98.41(10) . 4_575 ?

O1 Cd1 N2 95.96(10) . . ?

O1W Cd1 N2 87.14(10) . . ?

O4 Cd1 N2 161.24(10) 4_575 . ?

O1 Cd1 O5 90.51(10) . 3_566 ?

O1W Cd1 O5 170.93(10) . 3_566 ?

O4 Cd1 O5 88.65(10) 4_575 3_566 ?

N2 Cd1 O5 84.40(10) . 3_566 ?

O1 Cd1 O3 154.94(9) . 4_575 ?

O1W Cd1 O3 83.79(9) . 4_575 ?

O4 Cd1 O3 54.60(9) 4_575 4_575 ?

N2 Cd1 O3 108.76(9) . 4_575 ?

O5 Cd1 O3 95.83(9) 3_566 4_575 ?

O1 Cd1 C2 128.79(11) . 4_575 ?

O1W Cd1 C2 92.53(10) . 4_575 ?

O4 Cd1 C2 27.42(10) 4_575 4_575 ?

N2 Cd1 C2 135.12(11) . 4_575 ?

O5 Cd1 C2 91.16(10) 3_566 4_575 ?

O3 Cd1 C2 27.24(9) 4_575 4_575 ?

C1 O1 Cd1 120.7(2) . . ?

C2 O3 Cd1 87.5(2) . 4_576 ?

C2 O4 Cd1 95.1(2) . 4_576 ?

C14 O5 Cd1 135.6(2) . 3_566 ?

Cd1 O1W H1WA 109.7 . . ?

Cd1 O1W H1WB 131.8 . . ?

H1WA O1W H1WB 111.5 . . ?

H2WA O2W H2WB 109.5 . . ?

C11 N1 C12 119.3(3) . . ?

C11 N1 C9 121.0(3) . . ?

C12 N1 C9 119.7(3) . . ?

C17 N2 C16 105.4(3) . . ?

C17 N2 Cd1 126.7(3) . . ?

C16 N2 Cd1 127.9(3) . . ?

C17 N3 C15 107.2(3) . . ?

C17 N3 C18 126.7(4) . . ?

C15 N3 C18 126.1(4) . . ?

O2 C1 O1 125.3(4) . . ?

O2 C1 C6 118.7(3) . . ?

O1 C1 C6 115.9(3) . . ?

O3 C2 O4 122.6(3) . . ?

O3 C2 C4 119.8(3) . . ?

O4 C2 C4 117.5(3) . . ?

O3 C2 Cd1 65.25(19) . 4_576 ?

O4 C2 Cd1 57.53(18) . 4_576 ?

C4 C2 Cd1 170.0(3) . 4_576 ?

C4 C3 C8 120.4(3) . . ?

C4 C3 H3 119.8 . . ?

C8 C3 H3 119.8 . . ?

C3 C4 C5 119.5(3) . . ?

C3 C4 C2 119.1(3) . . ?

C5 C4 C2 121.3(3) . . ?

C4 C5 C6 121.0(3) . . ?

C4 C5 H5 119.5 . . ?

C6 C5 H5 119.5 . . ?

C7 C6 C5 118.8(3) . . ?

C7 C6 C1 118.4(3) . . ?

C5 C6 C1 122.7(3) . . ?

C6 C7 C8 121.1(3) . . ?

C6 C7 H7 119.4 . . ?

C8 C7 H7 119.4 . . ?

C7 C8 C3 119.2(3) . . ?

C7 C8 C9 120.4(3) . . ?

C3 C8 C9 120.5(3) . . ?

N1 C9 C8 110.7(3) . . ?

N1 C9 H9A 109.5 . . ?

C8 C9 H9A 109.5 . . ?

N1 C9 H9B 109.5 . . ?

C8 C9 H9B 109.5 . . ?

H9A C9 H9B 108.1 . . ?

C11 C10 C14 120.9(4) . . ?

C11 C10 H10 119.5 . . ?

C14 C10 H10 119.5 . . ?

N1 C11 C10 122.4(3) . . ?

N1 C11 H11 118.8 . . ?

C10 C11 H11 118.8 . . ?

N1 C12 C13 121.4(3) . . ?

N1 C12 H12 119.3 . . ?

C13 C12 H12 119.3 . . ?

C12 C13 C14 121.2(3) . . ?

C12 C13 H13 119.4 . . ?

C14 C13 H13 119.4 . . ?

O5 C14 C10 123.7(4) . . ?

O5 C14 C13 121.4(3) . . ?

C10 C14 C13 114.8(4) . . ?

C16 C15 N3 105.7(4) . . ?

C16 C15 H15 127.2 . . ?

N3 C15 H15 127.2 . . ?

C15 C16 N2 110.4(4) . . ?

C15 C16 H16 124.8 . . ?

N2 C16 H16 124.8 . . ?

N2 C17 N3 111.4(4) . . ?

N2 C17 H17 124.3 . . ?

N3 C17 H17 124.3 . . ?

N3 C18 C19 111.2(4) . . ?

N3 C18 H18A 109.4 . . ?

C19 C18 H18A 109.4 . . ?

N3 C18 H18B 109.4 . . ?

C19 C18 H18B 109.4 . . ?

H18A C18 H18B 108.0 . . ?

C19 C19 C18 111.9(7) 3_777 . ?

C19 C19 H19A 109.2 3_777 . ?

C18 C19 H19A 109.2 . . ?

C19 C19 H19B 109.2 3_777 . ?

C18 C19 H19B 109.2 . . ?

H19A C19 H19B 107.9 . . ?

 

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

O1W Cd1 O1 C1 65.0(3) . . . . ?

O4 Cd1 O1 C1 -34.3(3) 4_575 . . . ?

N2 Cd1 O1 C1 152.5(3) . . . . ?

O5 Cd1 O1 C1 -123.1(3) 3_566 . . . ?

O3 Cd1 O1 C1 -18.1(4) 4_575 . . . ?

C2 Cd1 O1 C1 -31.2(3) 4_575 . . . ?

O1 Cd1 N2 C17 -90.7(3) . . . . ?

O1W Cd1 N2 C17 2.7(3) . . . . ?

O4 Cd1 N2 C17 110.6(4) 4_575 . . . ?

O5 Cd1 N2 C17 179.4(3) 3_566 . . . ?

O3 Cd1 N2 C17 85.1(3) 4_575 . . . ?

C2 Cd1 N2 C17 93.4(3) 4_575 . . . ?

O1 Cd1 N2 C16 88.6(3) . . . . ?

O1W Cd1 N2 C16 -178.1(3) . . . . ?

O4 Cd1 N2 C16 -70.1(5) 4_575 . . . ?

O5 Cd1 N2 C16 -1.3(3) 3_566 . . . ?

O3 Cd1 N2 C16 -95.6(3) 4_575 . . . ?

C2 Cd1 N2 C16 -87.3(3) 4_575 . . . ?

Cd1 O1 C1 O2 -13.8(5) . . . . ?

Cd1 O1 C1 C6 164.5(2) . . . . ?

Cd1 O3 C2 O4 -5.3(4) 4_576 . . . ?

Cd1 O3 C2 C4 170.3(3) 4_576 . . . ?

Cd1 O4 C2 O3 5.7(4) 4_576 . . . ?

Cd1 O4 C2 C4 -170.0(3) 4_576 . . . ?

C8 C3 C4 C5 -1.4(5) . . . . ?

C8 C3 C4 C2 174.9(3) . . . . ?

O3 C2 C4 C3 178.3(4) . . . . ?

O4 C2 C4 C3 -5.8(5) . . . . ?

Cd1 C2 C4 C3 -63.6(16) 4_576 . . . ?

O3 C2 C4 C5 -5.5(6) . . . . ?

O4 C2 C4 C5 170.3(4) . . . . ?

Cd1 C2 C4 C5 112.5(14) 4_576 . . . ?

C3 C4 C5 C6 0.8(6) . . . . ?

C2 C4 C5 C6 -175.3(3) . . . . ?

C4 C5 C6 C7 1.2(5) . . . . ?

C4 C5 C6 C1 179.4(3) . . . . ?

O2 C1 C6 C7 13.0(5) . . . . ?

O1 C1 C6 C7 -165.4(3) . . . . ?

O2 C1 C6 C5 -165.2(4) . . . . ?

O1 C1 C6 C5 16.4(5) . . . . ?

C5 C6 C7 C8 -2.7(5) . . . . ?

C1 C6 C7 C8 179.0(3) . . . . ?

C6 C7 C8 C3 2.2(5) . . . . ?

C6 C7 C8 C9 -176.1(3) . . . . ?

C4 C3 C8 C7 -0.1(5) . . . . ?

C4 C3 C8 C9 178.2(3) . . . . ?

C11 N1 C9 C8 88.1(4) . . . . ?

C12 N1 C9 C8 -90.7(4) . . . . ?

C7 C8 C9 N1 86.8(4) . . . . ?

C3 C8 C9 N1 -91.5(4) . . . . ?

C12 N1 C11 C10 -0.1(5) . . . . ?

C9 N1 C11 C10 -178.9(3) . . . . ?

C14 C10 C11 N1 -0.1(6) . . . . ?

C11 N1 C12 C13 0.0(5) . . . . ?

C9 N1 C12 C13 178.8(3) . . . . ?

N1 C12 C13 C14 0.3(6) . . . . ?

Cd1 O5 C14 C10 -49.3(5) 3_566 . . . ?

Cd1 O5 C14 C13 132.8(3) 3_566 . . . ?

C11 C10 C14 O5 -177.7(4) . . . . ?

C11 C10 C14 C13 0.3(5) . . . . ?

C12 C13 C14 O5 177.6(4) . . . . ?

C12 C13 C14 C10 -0.4(5) . . . . ?

C17 N3 C15 C16 -0.2(4) . . . . ?

C18 N3 C15 C16 179.7(3) . . . . ?

N3 C15 C16 N2 0.3(4) . . . . ?

C17 N2 C16 C15 -0.3(4) . . . . ?

Cd1 N2 C16 C15 -179.7(3) . . . . ?

C16 N2 C17 N3 0.2(4) . . . . ?

Cd1 N2 C17 N3 179.6(2) . . . . ?

C15 N3 C17 N2 0.0(4) . . . . ?

C18 N3 C17 N2 -179.9(3) . . . . ?

C17 N3 C18 C19 110.4(5) . . . . ?

C15 N3 C18 C19 -69.5(5) . . . . ?

N3 C18 C19 C19 -76.1(8) . . . 3_777 ?

 

_diffrn_measured_fraction_theta_max    0.999

_diffrn_reflns_theta_full              25.00

_diffrn_measured_fraction_theta_full   0.999

_refine_diff_density_max    1.389

_refine_diff_density_min   -0.935

_refine_diff_density_rms    0.092

