
data_global

_audit_creation_date              2011-09-19
_audit_creation_method
;
  Olex2 1.1
  (compiled Aug 18 2011 06:34:35, GUI svn.r3819)
;
loop_
  _publ_author_name
  _publ_author_address
 'Hayam A. Nafadi E. El-Sawi'
;
Faculty of Girles, Ain Shams University, Cairo , Egypr
;

_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_fax          ' '
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
# Submission details
_publ_requested_journal           'European Journal of Chemistry'
_publ_section_abstract
;
We present the crystal and molecular structure of
;
_publ_section_acknowledgements
;

;
_publ_section_comment
;
The study of the titled structure was undertaken to establish its three
dimensional structure.  Geometries are tabulated below.  All diagrams and
calculations were performed using maXus (Bruker Nonius, Delft & MacScience,
Japan).
;
_publ_section_exptl_prep
;

;
_publ_section_exptl_refinement
;

;
_publ_section_figure_captions
;

;
_publ_section_references
;
Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K.
(1999). maXus  Computer Program for the Solution and Refinement of
Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan
& The University of Glasgow.

Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276,
edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326,
New York:Academic Press.

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A.,
Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Waasmaier, D. & Kirfel, A. (1995). Acta Cryst. A51, 416-431.
;
_publ_section_synopsis
;

;
_publ_section_title
;
Crystal and molecular structure of C20 H22 N2 O
;
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C20 H22 N2 O'
_chemical_formula_sum             'C20 H22 N2 O '
_chemical_formula_weight          306.409
_chemical_compound_source         'Local laboratory'
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 'Waasmaier & Kirfel, 1995'
 'H ' 'H ' 0.0000 0.0000 'Waasmaier & Kirfel, 1995'
 'O ' 'O ' 0.0106 0.0060 'Waasmaier & Kirfel, 1995'
 'N ' 'N ' 0.0061 0.0033 'Waasmaier & Kirfel, 1995'

_space_group_crystal_system       'tetragonal'
_space_group_IT_number            88
_space_group_name_H-M_alt         'I 41/a'
_space_group_name_Hall            '-I 4ad'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 '+X,+Y,+Z'
 2 '-X,-Y,-Z'
 3 '-X+ 1/2,-Y+ 1/2,-Z+ 1/2'
 4 '+X+ 1/2,+Y+ 1/2,+Z+ 1/2'
 5 '-X,-Y+ 1/2,+Z'
 6 '+X,+Y+ 1/2,-Z'
 7 '+X+ 1/2,+Y,-Z+ 1/2'
 8 '-X+ 1/2,-Y,+Z+ 1/2'
 9 '-Y+ 3/4,+X+ 1/4,+Z+ 1/4'
 10 '+Y+ 3/4,-X+ 1/4,-Z+ 1/4'
 11 '+Y+ 1/4,-X+ 3/4,-Z+ 3/4'
 12 '-Y+ 1/4,+X+ 3/4,+Z+ 3/4'
 13 '+Y+ 1/4,-X+ 1/4,+Z+ 1/4'
 14 '-Y+ 1/4,+X+ 1/4,-Z+ 1/4'
 15 '-Y+ 3/4,+X+ 3/4,-Z+ 3/4'
 16 '+Y+ 3/4,-X+ 3/4,+Z+ 3/4'

_cell_length_a                    28.8600(9)
_cell_length_b                    28.8600(9)
_cell_length_c                    8.7587(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      7295.1(5)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     1643
_cell_measurement_temperature     298
_cell_measurement_theta_max       19.588
_cell_measurement_theta_min       2.910
_exptl_absorpt_coefficient_mu     0.07
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_type    none
_exptl_crystal_colour             'Brown'
_exptl_crystal_density_diffrn     1.116
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        'Prismatic'
_exptl_crystal_F_000              2623
_exptl_special_details
;
?
;
_diffrn_reflns_av_R_equivalents   0.028
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_h_min        -27
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_number             2877
_diffrn_reflns_theta_full         19.57
_diffrn_reflns_theta_max          19.57
_diffrn_reflns_theta_min          2.99
_diffrn_measurement_device        'KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_orient_matrix_type        'X=UH'
_diffrn_orient_matrix_UB_11       -0.02640
_diffrn_orient_matrix_UB_12       0.02100
_diffrn_orient_matrix_UB_13       -0.00790
_diffrn_orient_matrix_UB_21       0.01129
_diffrn_orient_matrix_UB_22       0.00188
_diffrn_orient_matrix_UB_23       -0.03271
_diffrn_orient_matrix_UB_31       -0.06390
_diffrn_orient_matrix_UB_32       -0.09060
_diffrn_orient_matrix_UB_33       -0.02726
_diffrn_radiation_type            ' MoK\a'
loop_
  _diffrn_radiation_wavelength
 0.71073

_diffrn_radiation_wavelength_id   all
_diffrn_source                    'fine-focus sealed tube'
_reflns_d_resolution_high         0.73
_reflns_d_resolution_low          1.80
_reflns_limit_h_max               27
_reflns_limit_h_min               0
_reflns_limit_k_max               18
_reflns_limit_k_min               -18
_reflns_limit_l_max               8
_reflns_limit_l_min               0
_reflns_number_gt                 1158
_reflns_number_total              1721
_reflns_threshold_expression      'I> 3.00 sigma(I)'
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection        'KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_refine_diff_density_max          0.54
_refine_diff_density_min          -0.22
_refine_diff_density_rms          0.05
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_all    3.632
_refine_ls_goodness_of_fit_gt     4.067
_refine_ls_goodness_of_fit_ref    4.068
_refine_ls_hydrogen_treatment     'refxyz'
_refine_ls_matrix_type            full
_refine_ls_number_constraints     22
_refine_ls_number_parameters      208
_refine_ls_number_reflns          1157
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.087
_refine_ls_R_factor_gt            0.063
_refine_ls_shift/su_max           0.034
_refine_ls_shift/su_mean          0.008
_refine_ls_structure_factor_coef  F^2^
_refine_ls_weighting_details
;
 w = 1 / ( s²(Fo²) + 0.10000 * Fo²)
;
_refine_ls_weighting_scheme       sigma
_refine_ls_wR_factor_all          0.130
_refine_ls_wR_factor_gt           0.128
_refine_ls_wR_factor_ref          0.128
_refine_special_details
;
 Refinement on F².
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
#==================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
  _atom_site_label
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_occupancy
  _atom_site_adp_type
 O1 0.31122(11) 0.03584(13) 0.4853(4) 0.073(2) 1.00 Uij
 N1 0.27479(14) 0.10611(16) 0.4501(5) 0.066(3) 1.00 Uij
 H1 0.252041 0.093918 0.380950 0.070173 1.00 Uiso
 N2 0.37194(14) 0.08802(13) 0.6787(5) 0.057(3) 1.00 Uij
 C1 0.30714(17) 0.0774(2) 0.5090(6) 0.059(4) 1.00 Uij
 C2 0.28133(18) 0.15146(19) 0.5064(7) 0.064(4) 1.00 Uij
 C3 0.25514(17) 0.1911(2) 0.4701(8) 0.082(4) 1.00 Uij
 H3 0.230255 0.188235 0.398019 0.086196 1.00 Uiso
 C4 0.2680(2) 0.23204(18) 0.5408(9) 0.091(4) 1.00 Uij
 H4 0.250145 0.259351 0.519557 0.096523 1.00 Uiso
 C5 0.3047(2) 0.23437(19) 0.6400(8) 0.088(4) 1.00 Uij
 H5 0.312151 0.263964 0.683511 0.091506 1.00 Uiso
 C6 0.33018(18) 0.1962(2) 0.6725(7) 0.074(4) 1.00 Uij
 H6 0.355662 0.197275 0.742817 0.079897 1.00 Uiso
 C7 0.31850(17) 0.15370(18) 0.6044(6) 0.058(3) 1.00 Uij
 C8 0.33786(17) 0.10698(16) 0.6118(6) 0.052(3) 1.00 Uij
 C9 0.40155(18) 0.11408(17) 0.7781(7) 0.058(4) 1.00 Uij
 C10 0.39085(19) 0.11561(18) 0.9335(7) 0.069(4) 1.00 Uij
 C11 0.4203(2) 0.1391(2) 1.0286(7) 0.079(4) 1.00 Uij
 H11 0.413373 0.140633 1.135706 0.083130 1.00 Uiso
 C12 0.4585(2) 0.15983(19) 0.9750(9) 0.082(4) 1.00 Uij
 H12 0.478487 0.176830 1.042390 0.086898 1.00 Uiso
 C13 0.46984(18) 0.15701(18) 0.8201(9) 0.077(4) 1.00 Uij
 H13 0.497443 0.171190 0.780666 0.082257 1.00 Uiso
 C14 0.44117(18) 0.13366(18) 0.7197(7) 0.064(4) 1.00 Uij
 C15 0.3488(3) 0.0915(3) 0.9973(8) 0.108(6) 1.00 Uij
 H15 0.333673 0.076145 0.913735 0.113062 1.00 Uiso
 C16 0.3146(2) 0.1252(3) 1.0655(11) 0.141(7) 1.00 Uij
 H16a 0.287854 0.109323 1.104245 0.145907 1.00 Uiso
 H16b 0.305196 0.147281 0.989671 0.145907 1.00 Uiso
 H16c 0.329988 0.140987 1.147568 0.145907 1.00 Uiso
 C17 0.3602(4) 0.0546(3) 1.1100(13) 0.190(9) 1.00 Uij
 H17a 0.332923 0.039475 1.147758 0.195163 1.00 Uiso
 H17b 0.376350 0.069040 1.193257 0.195163 1.00 Uiso
 H17c 0.380082 0.032235 1.062197 0.195163 1.00 Uiso
 C18 0.4542(2) 0.1302(2) 0.5538(8) 0.092(5) 1.00 Uij
 H18 0.430852 0.110844 0.508825 0.096607 1.00 Uiso
 C19 0.4516(3) 0.1765(3) 0.4739(9) 0.123(6) 1.00 Uij
 H19a 0.459354 0.172899 0.367937 0.129348 1.00 Uiso
 H19b 0.473352 0.197135 0.521331 0.129348 1.00 Uiso
 H19c 0.420933 0.189006 0.482788 0.129348 1.00 Uiso
 C20 0.5010(3) 0.1087(2) 0.5292(9) 0.131(6) 1.00 Uij
 H20a 0.507181 0.106815 0.421640 0.137971 1.00 Uiso
 H20b 0.501517 0.078170 0.572561 0.137971 1.00 Uiso
 H20c 0.524309 0.127457 0.577279 0.137971 1.00 Uiso


_geom_special_details
;
All standard uncertainties (except dihedral angles between
l.s. planes) are estimated using the full covariance matrix.
The standard uncertainties in cell dimensions are are used in
calculating the standard uncertainties of bond distances,
angles and torsion angles. Angles between l.s. planes have
standard uncertainties calculated from atomic positional
standard uncertainties; the errors in cell dimensions are
not used in this case.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_1
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O1 C1 1.222(2) . . ?
 O1 H3 0.960(2) . . ?
 O1 C9 1.385(3) . . ?
 N1 O1 0.960(2) . . ?
 N1 C1 1.398(4) . . ?
 N1 C1 1.351(3) . . ?
 N1 C2 1.411(3) . . ?
 N1 C7 1.341(3) . . ?
 N1 H12 0.960(2) . . ?
 N2 C1 1.383(3) . . ?
 N2 C6 1.504(4) . . ?
 N2 C8 1.269(2) . . ?
 N2 C9 1.434(3) . . ?
 C1 H12 0.960(2) . . ?
 C2 O1 1.407(3) . . ?
 C5 H5 0.960(2) . . ?
 C5 C9 1.371(4) . . ?
 C6 H3 0.960(2) . . ?
 C6 C5 1.354(3) . . ?
 C6 H6 0.960(2) . . ?
 C6 C19 1.511(4) . . ?
 C6 C20 1.501(4) . . ?
 C7 C2 1.376(3) . . ?
 C7 C6 1.406(3) . . ?
 C7 C8 1.461(3) . . ?
 C7 H11 0.960(3) . . ?
 C8 H5 0.960(3) . . ?
 C8 C16 1.509(4) . . ?
 C8 C17 1.488(5) . . ?
 C9 N2 1.374(3) . . ?
 C9 C10 1.396(3) . . ?
 C9 H11 0.960(2) . . ?
 C10 C7 1.368(3) . . ?
 C10 C8 1.507(3) . . ?
 C16 H6 0.960(3) . . ?
 C16 C17 0.960(4) . . ?
 C16 C19 0.960(4) . . ?
 C17 N1 0.960(5) . . ?
 C17 N2 0.960(4) . . ?
 C17 C7 0.960(4) . . ?
 C19 C1 0.960(3) . . ?
 C19 C6 0.960(3) . . ?
 C19 C9 0.960(3) . . ?
 C20 C8 0.960(4) . . ?
 C20 C16 0.960(3) . . ?
 C20 C20 0.960(3) . . ?

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_2
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C2 O1 H3 118.7(3) . . . ?
 C2 O1 C9 116.7(2) . . . ?
 C9 O1 H3 124.6(3) . . . ?
 C1 N1 O1 119.2(2) . . . ?
 C1 N1 C2 110.1(2) . . . ?
 C1 N1 H12 119.1(3) . . . ?
 C2 N1 O1 130.7(2) . . . ?
 C7 N1 C1 120.4(2) . . . ?
 C7 N1 H12 120.5(4) . . . ?
 C1 N2 C6 119.8(2) . . . ?
 C9 N2 C1 117.5(2) . . . ?
 C9 N2 C6 122.7(2) . . . ?
 C9 N2 C8 121.1(2) . . . ?
 O1 C1 N1 127.2(2) . . . ?
 N1 C1 H12 121.2(3) . . . ?
 N2 C1 N1 120.4(2) . . . ?
 N2 C1 H12 118.4(3) . . . ?
 N1 C2 O1 127.1(2) . . . ?
 N1 C2 C7 111.5(2) . . . ?
 C7 C2 O1 121.4(2) . . . ?
 C6 C5 H5 121.1(3) . . . ?
 C6 C5 C9 120.9(2) . . . ?
 C9 C5 H5 118.0(3) . . . ?
 N2 C6 H3 105.0(2) . . . ?
 N2 C6 C19 112.1(3) . . . ?
 N2 C6 C20 113.1(3) . . . ?
 C5 C6 H6 121.8(3) . . . ?
 C7 C6 C5 119.4(2) . . . ?
 C7 C6 H6 118.9(3) . . . ?
 C19 C6 H3 106.8(3) . . . ?
 C20 C6 H3 109.5(3) . . . ?
 C20 C6 C19 110.1(2) . . . ?
 N1 C7 H11 119.4(3) . . . ?
 C6 C7 C2 119.5(2) . . . ?
 C6 C7 C8 134.1(2) . . . ?
 C8 C7 C2 106.4(2) . . . ?
 C10 C7 N1 121.2(2) . . . ?
 C10 C7 H11 119.4(3) . . . ?
 N2 C8 C7 135.6(2) . . . ?
 C10 C8 H5 107.3(3) . . . ?
 C10 C8 C16 112.0(2) . . . ?
 C10 C8 C17 113.5(3) . . . ?
 C16 C8 H5 107.5(3) . . . ?
 C16 C8 C17 110.0(3) . . . ?
 C17 C8 H5 106.1(3) . . . ?
 O1 C9 H11 118.0(3) . . . ?
 N2 C9 N2 119.1(2) . . . ?
 N2 C9 C10 118.5(2) . . . ?
 C5 C9 O1 122.1(2) . . . ?
 C5 C9 H11 119.8(3) . . . ?
 C10 C9 N2 122.3(2) . . . ?
 C7 C10 C8 120.1(3) . . . ?
 C9 C10 C7 118.2(2) . . . ?
 C9 C10 C8 121.7(2) . . . ?
 H6 C16 C17 109.5(3) . . . ?
 H6 C16 C19 109.5(4) . . . ?
 C8 C16 H6 111.0(3) . . . ?
 C8 C16 C17 109.9(3) . . . ?
 C8 C16 C19 107.5(3) . . . ?
 C17 C16 C19 109.5(4) . . . ?
 N1 C17 N2 109.5(5) . . . ?
 C7 C17 N1 109.5(4) . . . ?
 C7 C17 N2 109.5(4) . . . ?
 C8 C17 N1 107.6(3) . . . ?
 C8 C17 N2 108.9(4) . . . ?
 C8 C17 C7 111.9(4) . . . ?
 C1 C19 C9 109.5(3) . . . ?
 C6 C19 C1 109.5(3) . . . ?
 C6 C19 C1 108.4(3) . . . ?
 C6 C19 C6 110.0(3) . . . ?
 C6 C19 C9 110.0(3) . . . ?
 C6 C19 C9 109.5(3) . . . ?
 C6 C20 C8 109.5(2) . . . ?
 C6 C20 C16 109.6(3) . . . ?
 C6 C20 C20 109.3(3) . . . ?
 C16 C20 C8 109.5(4) . . . ?
 C20 C20 C8 109.5(3) . . . ?
 C20 C20 C16 109.5(3) . . . ?

loop_
  _geom_contact_atom_site_label_1
  _geom_contact_atom_site_label_2
  _geom_contact_distance
  _geom_contact_site_symmetry_1
  _geom_contact_site_symmetry_2
  _geom_contact_publ_flag
 O1 O1 1.927(2) 1_555 13_555 ?
 O1 O1 1.927(2) 1_555 13_555 ?
 O1 N1 2.878(2) 1_555 13_555 ?
 O1 N1 2.878(2) 1_555 13_555 ?
 O1 H6 2.787(2) 1_555 13_554 ?
 O1 H6 2.787(2) 1_555 13_554 ?
 O1 C7 3.024(2) 1_555 1_554 ?
 O1 C7 3.024(2) 1_555 1_554 ?
 N1 H5 3.037(2) 1_555 15_546 ?
 N1 H5 3.037(2) 1_555 15_546 ?
 N1 H12 2.885(2) 1_555 11_556 ?
 N1 H12 2.885(2) 1_555 11_556 ?
 N2 O1 2.754(2) 1_555 13_555 ?
 N2 O1 2.754(2) 1_555 13_555 ?
 N2 H3 2.760(2) 1_555 13_555 ?
 N2 H3 2.760(2) 1_555 13_555 ?
 C1 O1 2.742(3) 1_555 13_555 ?
 C1 O1 2.742(3) 1_555 13_555 ?
 H3 H3 2.9059 1_555 12_544 ?
 H3 H3 2.9059 1_555 12_544 ?
 H3 C16 2.5721 1_555 12_544 ?
 H3 C16 2.5721 1_555 12_544 ?
 H6 O1 2.6721 1_555 1_556 ?
 H6 O1 2.6721 1_555 1_556 ?
 H6 C7 2.9719 1_555 12_544 ?
 H6 C7 2.9719 1_555 12_544 ?
 H6 H12 2.9840 1_555 11_556 ?
 H6 H12 2.9840 1_555 11_556 ?
 C7 H5 2.939(2) 1_555 15_546 ?
 C7 H5 2.939(2) 1_555 15_546 ?
 H11 C6 2.6011 1_555 1_556 ?
 H11 C6 2.6011 1_555 1_556 ?
 H11 C8 2.6843 1_555 11_556 ?
 H11 C8 2.6843 1_555 11_556 ?
 H11 C16 2.8525 1_555 12_544 ?
 H11 C16 2.8525 1_555 12_544 ?
 H12 C1 3.0121 1_555 15_546 ?
 H12 C1 3.0121 1_555 15_546 ?
 H12 C6 2.9066 1_555 1_556 ?
 H12 C6 2.9066 1_555 1_556 ?
 H12 H12 2.8143 1_555 11_556 ?
 H12 H12 2.8143 1_555 11_556 ?
 C17 N2 3.0049 1_555 12_544 ?
 C17 N2 3.0049 1_555 12_544 ?
 C19 C8 2.8109 1_555 11_556 ?
 C19 C8 2.8109 1_555 11_556 ?
 C20 C9 2.7687 1_555 15_545 ?
 C20 C9 2.7687 1_555 15_545 ?

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
 O1 N1 C1 O1 -0.5(5) . . . . ?
 O1 N1 C2 O1 -1.2(5) . . . . ?
 O1 N1 C2 C7 179.9(8) . . . . ?
 O1 C1 N1 O1 -0.5(5) . . . . ?
 O1 C1 N1 C2 179.3(8) . . . . ?
 O1 C2 N1 O1 -1.2(5) . . . . ?
 O1 C2 N1 C1 179.0(8) . . . . ?
 O1 C2 C7 C6 1.2(5) . . . . ?
 O1 C2 C7 C8 -178.5(7) . . . . ?
 O1 C9 C5 H5 178.7(10) . . . . ?
 O1 C9 C5 C6 0.3(6) . . . . ?
 N1 C1 N2 C6 -178.9(9) . . . . ?
 N1 C1 N2 C9 0.5(6) . . . . ?
 N1 C2 O1 H3 -1.4(5) . . . . ?
 N1 C2 O1 C9 179.6(9) . . . . ?
 N1 C2 C7 C6 -179.7(7) . . . . ?
 N1 C2 C7 C8 0.6(4) . . . . ?
 N1 C7 C10 C8 178.3(10) . . . . ?
 N1 C7 C10 C9 -0.4(6) . . . . ?
 N1 C17 C8 H5 178.1(11) . . . . ?
 N1 C17 C8 C10 60.6(8) . . . . ?
 N1 C17 C8 C16 -65.8(9) . . . . ?
 N2 C1 N1 C7 1.5(6) . . . . ?
 N2 C1 N1 H12 -178.5(10) . . . . ?
 N2 C6 C19 C1 61.8(7) . . . . ?
 N2 C6 C19 C6 -178.5(9) . . . . ?
 N2 C6 C19 C9 -57.8(7) . . . . ?
 N2 C6 C20 C8 -61.2(7) . . . . ?
 N2 C6 C20 C16 58.9(7) . . . . ?
 N2 C6 C20 C20 178.8(9) . . . . ?
 N2 C8 C7 C2 178.3(8) . . . . ?
 N2 C8 C7 C6 -1.3(6) . . . . ?
 N2 C9 N2 C1 -177.5(8) . . . . ?
 N2 C9 N2 C6 1.9(5) . . . . ?
 N2 C9 N2 C8 -93.4(6) . . . . ?
 N2 C9 C10 C7 177.5(8) . . . . ?
 N2 C9 C10 C7 2.5(6) . . . . ?
 N2 C9 C10 C8 -176.2(9) . . . . ?
 N2 C9 C10 C8 -1.2(5) . . . . ?
 N2 C17 C8 H5 59.6(9) . . . . ?
 N2 C17 C8 C10 -58.0(8) . . . . ?
 N2 C17 C8 C16 175.6(11) . . . . ?
 C1 N1 C2 O1 179.0(8) . . . . ?
 C1 N1 C2 C7 0.1(5) . . . . ?
 C1 N1 C7 C10 -1.6(6) . . . . ?
 C1 N1 C7 H11 178.4(10) . . . . ?
 C1 N2 C6 H3 175.8(8) . . . . ?
 C1 N2 C6 C19 -68.6(7) . . . . ?
 C1 N2 C6 C20 56.5(6) . . . . ?
 C1 N2 C9 N2 -177.5(8) . . . . ?
 C1 N2 C9 C10 -2.6(5) . . . . ?
 C1 C19 C6 N2 61.8(7) . . . . ?
 C1 C19 C6 H3 176.3(9) . . . . ?
 C1 C19 C6 C20 -64.9(7) . . . . ?
 C2 O1 C9 C5 0.7(6) . . . . ?
 C2 O1 C9 H11 -178.6(9) . . . . ?
 C2 N1 C1 O1 179.3(8) . . . . ?
 C2 C7 C6 C5 -0.2(6) . . . . ?
 C2 C7 C6 H6 178.3(9) . . . . ?
 C2 C7 C8 N2 178.3(8) . . . . ?
 H3 O1 C2 N1 -1.4(5) . . . . ?
 H3 O1 C2 C7 177.5(9) . . . . ?
 H3 O1 C9 C5 -178.2(11) . . . . ?
 H3 O1 C9 H11 2.5(6) . . . . ?
 H3 C6 N2 C1 175.8(8) . . . . ?
 H3 C6 N2 C9 -3.6(5) . . . . ?
 H3 C6 C19 C1 176.3(9) . . . . ?
 H3 C6 C19 C6 -64.0(7) . . . . ?
 H3 C6 C19 C9 56.6(7) . . . . ?
 H3 C6 C20 C8 -178.0(9) . . . . ?
 H3 C6 C20 C16 -57.9(7) . . . . ?
 H3 C6 C20 C20 62.1(7) . . . . ?
 C5 C6 C7 C2 -0.2(6) . . . . ?
 C5 C6 C7 C8 179.5(10) . . . . ?
 C5 C9 O1 C2 0.7(6) . . . . ?
 C5 C9 O1 H3 -178.2(11) . . . . ?
 H5 C5 C6 H6 2.6(6) . . . . ?
 H5 C5 C6 C7 -179.0(10) . . . . ?
 H5 C5 C9 O1 178.7(10) . . . . ?
 H5 C5 C9 H11 -2.0(6) . . . . ?
 H5 C8 C10 C7 -177.5(9) . . . . ?
 H5 C8 C10 C9 1.1(6) . . . . ?
 H5 C8 C16 H6 61.5(8) . . . . ?
 H5 C8 C16 C17 -59.7(8) . . . . ?
 H5 C8 C16 C19 -178.8(10) . . . . ?
 H5 C8 C17 N1 178.1(11) . . . . ?
 H5 C8 C17 N2 59.6(9) . . . . ?
 H5 C8 C17 C7 -61.6(9) . . . . ?
 C6 N2 C1 N1 -178.9(9) . . . . ?
 C6 N2 C1 H12 1.3(6) . . . . ?
 C6 N2 C9 N2 1.9(5) . . . . ?
 C6 N2 C9 C10 176.8(9) . . . . ?
 C6 C5 C9 O1 0.3(6) . . . . ?
 C6 C5 C9 H11 179.6(10) . . . . ?
 C6 C7 C2 O1 1.2(5) . . . . ?
 C6 C7 C2 N1 -179.7(7) . . . . ?
 C6 C7 C8 N2 -1.3(6) . . . . ?
 C6 C19 C6 N2 -178.5(9) . . . . ?
 C6 C19 C6 H3 -64.0(7) . . . . ?
 C6 C19 C6 C20 54.8(7) . . . . ?
 H6 C6 C5 H5 2.6(6) . . . . ?
 H6 C6 C5 C9 -179.1(10) . . . . ?
 H6 C6 C7 C2 178.3(9) . . . . ?
 H6 C6 C7 C8 -2.1(5) . . . . ?
 H6 C16 C8 H5 61.5(8) . . . . ?
 H6 C16 C8 C10 179.2(10) . . . . ?
 H6 C16 C8 C17 -53.6(8) . . . . ?
 C7 N1 C1 N2 1.5(6) . . . . ?
 C7 N1 C1 H12 -178.7(10) . . . . ?
 C7 C2 O1 H3 177.5(9) . . . . ?
 C7 C2 O1 C9 -1.5(6) . . . . ?
 C7 C2 N1 O1 179.9(8) . . . . ?
 C7 C2 N1 C1 0.1(5) . . . . ?
 C7 C6 C5 H5 -179.0(10) . . . . ?
 C7 C6 C5 C9 -0.6(6) . . . . ?
 C7 C8 N2 C9 1.6(5) . . . . ?
 C7 C10 C8 H5 -177.5(9) . . . . ?
 C7 C10 C8 C16 64.7(7) . . . . ?
 C7 C10 C8 C17 -60.7(7) . . . . ?
 C7 C10 C9 N2 2.5(6) . . . . ?
 C7 C10 C9 N2 177.5(8) . . . . ?
 C7 C17 C8 H5 -61.6(9) . . . . ?
 C7 C17 C8 C10 -179.1(12) . . . . ?
 C7 C17 C8 C16 54.4(9) . . . . ?
 C8 N2 C9 N2 -93.4(6) . . . . ?
 C8 N2 C9 C10 91.4(6) . . . . ?
 C8 C7 C2 O1 -178.5(7) . . . . ?
 C8 C7 C2 N1 0.6(4) . . . . ?
 C8 C7 C6 C5 179.5(10) . . . . ?
 C8 C7 C6 H6 -2.1(5) . . . . ?
 C8 C10 C7 N1 178.3(10) . . . . ?
 C8 C10 C7 H11 -1.7(6) . . . . ?
 C8 C10 C9 N2 -176.2(9) . . . . ?
 C8 C10 C9 N2 -1.2(5) . . . . ?
 C8 C20 C6 N2 -61.2(7) . . . . ?
 C8 C20 C6 H3 -178.0(9) . . . . ?
 C8 C20 C6 C19 65.0(7) . . . . ?
 C9 O1 C2 N1 179.6(9) . . . . ?
 C9 O1 C2 C7 -1.5(6) . . . . ?
 C9 N2 C1 N1 0.5(6) . . . . ?
 C9 N2 C1 H12 -179.2(9) . . . . ?
 C9 N2 C6 H3 -3.6(5) . . . . ?
 C9 N2 C6 C19 112.0(8) . . . . ?
 C9 N2 C6 C20 -122.9(8) . . . . ?
 C9 N2 C8 C7 1.6(5) . . . . ?
 C9 C5 C6 H6 -179.1(10) . . . . ?
 C9 C5 C6 C7 -0.6(6) . . . . ?
 C9 C10 C7 N1 -0.4(6) . . . . ?
 C9 C10 C7 H11 179.6(9) . . . . ?
 C9 C10 C8 H5 1.1(6) . . . . ?
 C9 C10 C8 C16 -116.7(8) . . . . ?
 C9 C10 C8 C17 118.0(9) . . . . ?
 C9 C19 C6 N2 -57.8(7) . . . . ?
 C9 C19 C6 H3 56.6(7) . . . . ?
 C9 C19 C6 C20 175.4(9) . . . . ?
 C10 C7 N1 C1 -1.6(6) . . . . ?
 C10 C7 N1 H12 178.5(11) . . . . ?
 C10 C8 C16 H6 179.2(10) . . . . ?
 C10 C8 C16 C17 57.9(7) . . . . ?
 C10 C8 C16 C19 -61.1(7) . . . . ?
 C10 C8 C17 N1 60.6(8) . . . . ?
 C10 C8 C17 N2 -58.0(8) . . . . ?
 C10 C8 C17 C7 -179.1(12) . . . . ?
 C10 C9 N2 C1 -2.6(5) . . . . ?
 C10 C9 N2 C6 176.8(9) . . . . ?
 C10 C9 N2 C8 91.4(6) . . . . ?
 H11 C7 N1 C1 178.4(10) . . . . ?
 H11 C7 N1 H12 -1.6(6) . . . . ?
 H11 C7 C10 C8 -1.7(6) . . . . ?
 H11 C7 C10 C9 179.6(9) . . . . ?
 H11 C9 O1 C2 -178.6(9) . . . . ?
 H11 C9 O1 H3 2.5(6) . . . . ?
 H11 C9 C5 H5 -2.0(6) . . . . ?
 H11 C9 C5 C6 179.6(10) . . . . ?
 H12 N1 C1 N2 -178.5(10) . . . . ?
 H12 N1 C1 H12 1.2(6) . . . . ?
 H12 N1 C7 C10 178.5(11) . . . . ?
 H12 N1 C7 H11 -1.6(6) . . . . ?
 H12 C1 N1 C7 -178.7(10) . . . . ?
 H12 C1 N1 H12 1.2(6) . . . . ?
 H12 C1 N2 C6 1.3(6) . . . . ?
 H12 C1 N2 C9 -179.2(9) . . . . ?
 C16 C8 C10 C7 64.7(7) . . . . ?
 C16 C8 C10 C9 -116.7(8) . . . . ?
 C16 C8 C17 N1 -65.8(9) . . . . ?
 C16 C8 C17 N2 175.6(11) . . . . ?
 C16 C8 C17 C7 54.4(9) . . . . ?
 C16 C20 C6 N2 58.9(7) . . . . ?
 C16 C20 C6 H3 -57.9(7) . . . . ?
 C16 C20 C6 C19 -175.0(9) . . . . ?
 C17 C8 C10 C7 -60.7(7) . . . . ?
 C17 C8 C10 C9 118.0(9) . . . . ?
 C17 C8 C16 H6 -53.6(8) . . . . ?
 C17 C8 C16 C17 -174.8(10) . . . . ?
 C17 C8 C16 C19 66.1(8) . . . . ?
 C17 C16 C8 H5 -59.7(8) . . . . ?
 C17 C16 C8 C10 57.9(7) . . . . ?
 C17 C16 C8 C17 -174.8(10) . . . . ?
 C19 C6 N2 C1 -68.6(7) . . . . ?
 C19 C6 N2 C9 112.0(8) . . . . ?
 C19 C6 C20 C8 65.0(7) . . . . ?
 C19 C6 C20 C16 -175.0(9) . . . . ?
 C19 C6 C20 C20 -55.0(7) . . . . ?
 C19 C16 C8 H5 -178.8(10) . . . . ?
 C19 C16 C8 C10 -61.1(7) . . . . ?
 C19 C16 C8 C17 66.1(8) . . . . ?
 C20 C6 N2 C1 56.5(6) . . . . ?
 C20 C6 N2 C9 -122.9(8) . . . . ?
 C20 C6 C19 C1 -64.9(7) . . . . ?
 C20 C6 C19 C6 54.8(7) . . . . ?
 C20 C6 C19 C9 175.4(9) . . . . ?
 C20 C20 C6 N2 178.8(9) . . . . ?
 C20 C20 C6 H3 62.1(7) . . . . ?
 C20 C20 C6 C19 -55.0(7) . . . . ?


