# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gr0777
_database_code_depnum_ccdc_archive 'CCDC 1035443'
_audit_update_record             
;
2014-11-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_chemical_formula_sum            'C20 H17 N3 O3'
_chemical_formula_moiety         'C20 H17 N3 O3'
_chemical_formula_weight         347.4
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21_1
_symmetry_space_group_name_Hall  p_2y1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z

_cell_length_a                   5.3666(3)
_cell_length_b                   14.0877(7)
_cell_length_c                   11.0289(6)
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.065(3)
_cell_angle_gamma                90.00000
_cell_volume                     831.72(8)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    8599
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      66.86
_cell_measurement_temperature    100

_exptl_absorpt_coefficient_mu    .779
_exptl_crystal_description       irregular
_exptl_crystal_size_max          1.062
_exptl_crystal_size_mid          0.732
_exptl_crystal_size_min          0.254
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'light brownish'

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_T_max  0.7529

_diffrn_reflns_number            19612
_reflns_number_total             2913
_reflns_Friedel_coverage         .916
_reflns_number_gt                2899
_reflns_threshold_expression     'I >  2.00 sig(I)'

_diffrn_reflns_theta_max         67.18
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .031
_refine_ls_wR_factor_ref         .035
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_number_reflns         2899
_refine_ls_number_parameters     303
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     sigma
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .
_refine_diff_density_min         -.178
_refine_diff_density_max         .199

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       277(125)
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.087(230)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 40 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 34 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 6 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 6 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 .9452(3) 1.02128(17) .43079(14) .0193(7) Uani ? ? 1.00000 ? ?
C7 1.0178(2) .98844(17) .63537(13) .0174(7) Uani ? ? 1.00000 ? ?
C18 .9209(3) 1.00235(18) .20665(14) .0196(7) Uani ? ? 1.00000 ? ?
C9 1.2837(3) 1.04609(17) .77749(14) .0201(7) Uani ? ? 1.00000 ? ?
C17 .8091(3) .96818(18) .09915(14) .0233(7) Uani ? ? 1.00000 ? ?
C2 .9328(3) .80085(18) .86309(14) .0214(7) Uani ? ? 1.00000 ? ?
C4 .5691(3) .70227(18) .82498(15) .0257(7) Uani ? ? 1.00000 ? ?
C13 .8141(2) .98773(17) .31737(14) .0182(6) Uani ? ? 1.00000 ? ?
C14 .5879(3) .93815(17) .31613(15) .0201(7) Uani ? ? 1.00000 ? ?
C15 .4755(3) .90364(17) .20776(15) .0226(7) Uani ? ? 1.00000 ? ?
C3 .7924(3) .72203(18) .89135(15) .0245(8) Uani ? ? 1.00000 ? ?
C8 1.2003(3) 1.05562(17) .65412(14) .0190(6) Uani ? ? 1.00000 ? ?
C10 1.2675(2) 1.12008(17) .55287(13) .0190(7) Uani ? ? 1.00000 ? ?
C11 1.1125(3) 1.09178(17) .44072(14) .0198(7) Uani ? ? 1.00000 ? ?
C20 1.4811(3) 1.10205(18) .84783(15) .0255(8) Uani ? ? 1.00000 ? ?
C6 .6197(3) .84252(18) .70320(13) .0206(7) Uani ? ? 1.00000 ? ?
C19 1.2438(3) 1.22658(18) .58399(14) .0198(7) Uani ? ? 1.00000 ? ?
C5 .4836(3) .76187(18) .73137(14) .0237(8) Uani ? ? 1.00000 ? ?
C1 .8454(3) .86055(17) .76870(14) .0195(7) Uani ? ? 1.00000 ? ?
C16 .5850(3) .91806(18) .09896(16) .0242(7) Uani ? ? 1.00000 ? ?
N3 1.1599(2) .97752(17) .83091(11) .0215(6) Uani ? ? 1.00000 ? ?
N2 .9937(2) .94141(17) .74183(12) .0196(6) Uani ? ? 1.00000 ? ?
N1 .9871(2) 1.24736(16) .61981(14) .0268(7) Uani ? ? 1.00000 ? ?
O1 .88161(17) .96636(16) .53127(9) .0199(5) Uani ? ? 1.00000 ? ?
O2 .8277(2) 1.27005(17) .54064(14) .0450(7) Uani ? ? 1.00000 ? ?
O3 .9488(3) 1.23748(16) .72651(14) .0486(8) Uani ? ? 1.00000 ? ?
H16 .503(3) .8965(13) .0211(17) .019(4) Uiso ? ? 1.00000 ? ?
H20b 1.510(3) 1.0802(14) .9332(19) .028(5) Uiso ? ? 1.00000 ? ?
H2 1.082(4) .8166(13) .9086(17) .022(4) Uiso ? ? 1.00000 ? ?
H14 .508(3) .9287(12) .3904(17) .014(4) Uiso ? ? 1.00000 ? ?
H20a 1.637(4) 1.0987(16) .8087(19) .036(5) Uiso ? ? 1.00000 ? ?
H15 .319(3) .8680(13) .2085(16) .022(4) Uiso ? ? 1.00000 ? ?
H3 .856(3) .6775(14) .9603(19) .030(5) Uiso ? ? 1.00000 ? ?
H18 1.078(4) 1.0315(14) .2102(17) .029(5) Uiso ? ? 1.00000 ? ?
H4 .464(4) .6477(15) .8434(18) .028(5) Uiso ? ? 1.00000 ? ?
H17 .888(3) .9775(14) .0228(19) .028(4) Uiso ? ? 1.00000 ? ?
H20c 1.430(4) 1.1709(17) .852(2) .036(5) Uiso ? ? 1.00000 ? ?
H19b 1.354(3) 1.2438(12) .6543(16) .015(4) Uiso ? ? 1.00000 ? ?
H6 .548(3) .8834(13) .6384(17) .018(4) Uiso ? ? 1.00000 ? ?
H10 1.441(3) 1.1119(13) .5356(15) .020(4) Uiso ? ? 1.00000 ? ?
H5 .334(3) .7509(11) .6837(15) .014(4) Uiso ? ? 1.00000 ? ?
H19a 1.264(3) 1.2640(14) .5138(18) .025(4) Uiso ? ? 1.00000 ? ?
H11 1.138(3) 1.124(6) .369(2) .032(5) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
C12 C11 '2 646' '2 646' 1.338(3) ?
C12 O1 '2 646' '2 646' 1.413(2) ?
C12 C13 '2 646' '2 646' 1.469(2) ?
C7 O1 '2 646' '2 646' 1.3528(18) ?
C7 N2 '2 646' '2 646' 1.362(2) ?
C7 C8 '2 646' '2 646' 1.367(3) ?
C18 H18 '2 646' '2 646' .94(2) ?
C18 C17 '2 646' '2 646' 1.377(2) ?
C18 C13 '2 646' '2 646' 1.400(2) ?
C9 N3 '2 646' '2 646' 1.333(3) ?
C9 C8 '2 646' '2 646' 1.408(2) ?
C9 C20 '2 646' '2 646' 1.493(3) ?
C17 H17 '2 646' '2 646' .98(2) ?
C17 C16 '2 646' '2 646' 1.395(3) ?
C2 H2 '2 646' '2 646' .940(18) ?
C2 C3 '2 646' '2 646' 1.390(3) ?
C2 C1 '2 646' '2 646' 1.394(3) ?
C4 H4 '2 646' '2 646' .98(2) ?
C4 C5 '2 646' '2 646' 1.384(3) ?
C4 C3 '2 646' '2 646' 1.387(2) ?
C13 C14 '2 646' '2 646' 1.400(2) ?
C14 H14 '2 646' '2 646' .961(19) ?
C14 C15 '2 646' '2 646' 1.388(2) ?
C15 H15 '2 646' '2 646' .980(18) ?
C15 C16 '2 646' '2 646' 1.388(2) ?
C3 H3 '2 646' '2 646' 1.03(2) ?
C8 C10 '2 646' '2 646' 1.503(3) ?
C10 H10 '2 646' '2 646' .971(18) ?
C10 C11 '2 646' '2 646' 1.495(2) ?
C10 C19 '2 646' '2 646' 1.546(3) ?
C11 H11 '2 646' '2 646' .93(4) ?
C20 H20a '2 646' '2 646' .97(2) ?
C20 H20b '2 646' '2 646' .99(2) ?
C20 H20c '2 646' '2 646' 1.01(2) ?
C6 H6 '2 646' '2 646' .974(18) ?
C6 C1 '2 646' '2 646' 1.389(2) ?
C6 C5 '2 646' '2 646' 1.398(3) ?
C19 H19a '2 646' '2 646' .95(2) ?
C19 H19b '2 646' '2 646' .973(17) ?
C19 N1 '2 646' '2 646' 1.489(2) ?
C5 H5 '2 646' '2 646' .940(16) ?
C1 N2 '2 646' '2 646' 1.433(3) ?
C16 H16 '2 646' '2 646' .985(18) ?
N3 N2 '2 646' '2 646' 1.377(2) ?
N1 O3 '2 646' '2 646' 1.217(2) ?
N1 O2 '2 646' '2 646' 1.221(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
C11 C12 O1 '2 646' '2 646' '2 646' 122.70(14) ?
C11 C12 C13 '2 646' '2 646' '2 646' 125.91(16) ?
O1 C12 C13 '2 646' '2 646' '2 646' 111.33(17) ?
O1 C7 N2 '2 646' '2 646' '2 646' 122.76(18) ?
O1 C7 C8 '2 646' '2 646' '2 646' 128.74(17) ?
N2 C7 C8 '2 646' '2 646' '2 646' 108.48(14) ?
H18 C18 C17 '2 646' '2 646' '2 646' 121.7(12) ?
H18 C18 C13 '2 646' '2 646' '2 646' 116.8(12) ?
C17 C18 C13 '2 646' '2 646' '2 646' 121.28(16) ?
N3 C9 C8 '2 646' '2 646' '2 646' 111.21(16) ?
N3 C9 C20 '2 646' '2 646' '2 646' 120.69(14) ?
C8 C9 C20 '2 646' '2 646' '2 646' 128.09(18) ?
H17 C17 C18 '2 646' '2 646' '2 646' 120.3(11) ?
H17 C17 C16 '2 646' '2 646' '2 646' 119.6(11) ?
C18 C17 C16 '2 646' '2 646' '2 646' 120.08(15) ?
H2 C2 C3 '2 646' '2 646' '2 646' 121.5(11) ?
H2 C2 C1 '2 646' '2 646' '2 646' 119.1(11) ?
C3 C2 C1 '2 646' '2 646' '2 646' 119.36(14) ?
H4 C4 C5 '2 646' '2 646' '2 646' 117.7(11) ?
H4 C4 C3 '2 646' '2 646' '2 646' 122.2(11) ?
C5 C4 C3 '2 646' '2 646' '2 646' 120.0(2) ?
C14 C13 C18 '2 646' '2 646' '2 646' 118.23(15) ?
C14 C13 C12 '2 646' '2 646' '2 646' 122.11(14) ?
C18 C13 C12 '2 646' '2 646' '2 646' 119.62(14) ?
H14 C14 C15 '2 646' '2 646' '2 646' 119.5(10) ?
H14 C14 C13 '2 646' '2 646' '2 646' 120.0(10) ?
C15 C14 C13 '2 646' '2 646' '2 646' 120.45(15) ?
H15 C15 C14 '2 646' '2 646' '2 646' 119.6(10) ?
H15 C15 C16 '2 646' '2 646' '2 646' 119.9(10) ?
C14 C15 C16 '2 646' '2 646' '2 646' 120.56(16) ?
H3 C3 C4 '2 646' '2 646' '2 646' 120.0(11) ?
H3 C3 C2 '2 646' '2 646' '2 646' 119.7(11) ?
C4 C3 C2 '2 646' '2 646' '2 646' 120.26(18) ?
C7 C8 C9 '2 646' '2 646' '2 646' 104.80(17) ?
C7 C8 C10 '2 646' '2 646' '2 646' 120.86(14) ?
C9 C8 C10 '2 646' '2 646' '2 646' 134.34(17) ?
H10 C10 C11 '2 646' '2 646' '2 646' 106.9(10) ?
H10 C10 C8 '2 646' '2 646' '2 646' 111.0(11) ?
H10 C10 C19 '2 646' '2 646' '2 646' 104.7(11) ?
C11 C10 C8 '2 646' '2 646' '2 646' 107.75(16) ?
C11 C10 C19 '2 646' '2 646' '2 646' 113.12(16) ?
C8 C10 C19 '2 646' '2 646' '2 646' 113.17(14) ?
H11 C11 C12 '2 646' '2 646' '2 646' 115(3) ?
H11 C11 C10 '2 646' '2 646' '2 646' 118(3) ?
C12 C11 C10 '2 646' '2 646' '2 646' 126.61(17) ?
H20a C20 H20b '2 646' '2 646' '2 646' 108.9(16) ?
H20a C20 H20c '2 646' '2 646' '2 646' 108.3(18) ?
H20a C20 C9 '2 646' '2 646' '2 646' 110.3(13) ?
H20b C20 H20c '2 646' '2 646' '2 646' 106.1(17) ?
H20b C20 C9 '2 646' '2 646' '2 646' 112.8(11) ?
H20c C20 C9 '2 646' '2 646' '2 646' 110.4(11) ?
H6 C6 C1 '2 646' '2 646' '2 646' 123.8(10) ?
H6 C6 C5 '2 646' '2 646' '2 646' 117.3(10) ?
C1 C6 C5 '2 646' '2 646' '2 646' 118.90(17) ?
H19a C19 H19b '2 646' '2 646' '2 646' 114.5(15) ?
H19a C19 N1 '2 646' '2 646' '2 646' 105.5(11) ?
H19a C19 C10 '2 646' '2 646' '2 646' 110.0(12) ?
H19b C19 N1 '2 646' '2 646' '2 646' 105.3(10) ?
H19b C19 C10 '2 646' '2 646' '2 646' 111.3(10) ?
N1 C19 C10 '2 646' '2 646' '2 646' 110.00(16) ?
H5 C5 C4 '2 646' '2 646' '2 646' 122.8(10) ?
H5 C5 C6 '2 646' '2 646' '2 646' 116.6(10) ?
C4 C5 C6 '2 646' '2 646' '2 646' 120.54(14) ?
C6 C1 C2 '2 646' '2 646' '2 646' 120.9(2) ?
C6 C1 N2 '2 646' '2 646' '2 646' 120.97(17) ?
C2 C1 N2 '2 646' '2 646' '2 646' 118.14(14) ?
H16 C16 C15 '2 646' '2 646' '2 646' 121.3(11) ?
H16 C16 C17 '2 646' '2 646' '2 646' 119.2(11) ?
C15 C16 C17 '2 646' '2 646' '2 646' 119.39(16) ?
C9 N3 N2 '2 646' '2 646' '2 646' 105.68(13) ?
C7 N2 N3 '2 646' '2 646' '2 646' 109.83(17) ?
C7 N2 C1 '2 646' '2 646' '2 646' 130.77(14) ?
N3 N2 C1 '2 646' '2 646' '2 646' 119.18(15) ?
O3 N1 O2 '2 646' '2 646' '2 646' 124.32(15) ?
O3 N1 C19 '2 646' '2 646' '2 646' 117.19(14) ?
O2 N1 C19 '2 646' '2 646' '2 646' 118.44(14) ?
C7 O1 C12 '2 646' '2 646' '2 646' 113.18(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter yes for value to be published
C11 C12 C13 C18 '2 646' '2 646' '2 646' '2 646' 24.4(3) ?
C11 C12 C13 C14 '2 646' '2 646' '2 646' '2 646' -157.9(2) ?
O1 C12 C13 C18 '2 646' '2 646' '2 646' '2 646' -152.9(2) ?
O1 C12 C13 C14 '2 646' '2 646' '2 646' '2 646' 24.7(3) ?
C13 C12 C11 C10 '2 646' '2 646' '2 646' '2 646' -172.99(18) ?
C13 C12 C11 H11 '2 646' '2 646' '2 646' '2 646' 4(4) ?
O1 C12 C11 C10 '2 646' '2 646' '2 646' '2 646' 4.0(3) ?
O1 C12 C11 H11 '2 646' '2 646' '2 646' '2 646' -179(4) ?
C13 C12 O1 C7 '2 646' '2 646' '2 646' '2 646' 173.46(16) ?
C11 C12 O1 C7 '2 646' '2 646' '2 646' '2 646' -4.0(3) ?
N2 C7 C8 C9 '2 646' '2 646' '2 646' '2 646' .0(2) ?
N2 C7 C8 C10 '2 646' '2 646' '2 646' '2 646' -179.24(17) ?
O1 C7 C8 C9 '2 646' '2 646' '2 646' '2 646' -178.2(2) ?
O1 C7 C8 C10 '2 646' '2 646' '2 646' '2 646' 2.6(3) ?
C8 C7 N2 C1 '2 646' '2 646' '2 646' '2 646' -174.30(19) ?
C8 C7 N2 N3 '2 646' '2 646' '2 646' '2 646' .1(2) ?
O1 C7 N2 C1 '2 646' '2 646' '2 646' '2 646' 4.0(3) ?
O1 C7 N2 N3 '2 646' '2 646' '2 646' '2 646' 178.40(17) ?
C8 C7 O1 C12 '2 646' '2 646' '2 646' '2 646' .8(3) ?
N2 C7 O1 C12 '2 646' '2 646' '2 646' '2 646' -177.22(18) ?
C13 C18 C17 C16 '2 646' '2 646' '2 646' '2 646' .1(3) ?
C13 C18 C17 H17 '2 646' '2 646' '2 646' '2 646' -178.3(13) ?
H18 C18 C17 C16 '2 646' '2 646' '2 646' '2 646' 174.5(14) ?
H18 C18 C17 H17 '2 646' '2 646' '2 646' '2 646' -4(2) ?
C17 C18 C13 C12 '2 646' '2 646' '2 646' '2 646' 177.0(2) ?
C17 C18 C13 C14 '2 646' '2 646' '2 646' '2 646' -.7(3) ?
H18 C18 C13 C12 '2 646' '2 646' '2 646' '2 646' 2.4(14) ?
H18 C18 C13 C14 '2 646' '2 646' '2 646' '2 646' -175.4(14) ?
C20 C9 C8 C7 '2 646' '2 646' '2 646' '2 646' -179.6(2) ?
C20 C9 C8 C10 '2 646' '2 646' '2 646' '2 646' -.5(4) ?
N3 C9 C8 C7 '2 646' '2 646' '2 646' '2 646' -.1(2) ?
N3 C9 C8 C10 '2 646' '2 646' '2 646' '2 646' 179.0(2) ?
C8 C9 C20 H20b '2 646' '2 646' '2 646' '2 646' -178.0(12) ?
C8 C9 C20 H20a '2 646' '2 646' '2 646' '2 646' -56.0(14) ?
C8 C9 C20 H20c '2 646' '2 646' '2 646' '2 646' 63.6(13) ?
N3 C9 C20 H20b '2 646' '2 646' '2 646' '2 646' 2.6(12) ?
N3 C9 C20 H20a '2 646' '2 646' '2 646' '2 646' 124.5(14) ?
N3 C9 C20 H20c '2 646' '2 646' '2 646' '2 646' -115.9(13) ?
C8 C9 N3 N2 '2 646' '2 646' '2 646' '2 646' .1(2) ?
C20 C9 N3 N2 '2 646' '2 646' '2 646' '2 646' 179.67(17) ?
C18 C17 C16 C15 '2 646' '2 646' '2 646' '2 646' .4(3) ?
C18 C17 C16 H16 '2 646' '2 646' '2 646' '2 646' 177.3(12) ?
H17 C17 C16 C15 '2 646' '2 646' '2 646' '2 646' 178.9(13) ?
H17 C17 C16 H16 '2 646' '2 646' '2 646' '2 646' -4.2(18) ?
C1 C2 C3 C4 '2 646' '2 646' '2 646' '2 646' 1.0(3) ?
C1 C2 C3 H3 '2 646' '2 646' '2 646' '2 646' 179.5(13) ?
H2 C2 C3 C4 '2 646' '2 646' '2 646' '2 646' 177.9(14) ?
H2 C2 C3 H3 '2 646' '2 646' '2 646' '2 646' -4(2) ?
C3 C2 C1 C6 '2 646' '2 646' '2 646' '2 646' .3(3) ?
C3 C2 C1 N2 '2 646' '2 646' '2 646' '2 646' 179.82(17) ?
H2 C2 C1 C6 '2 646' '2 646' '2 646' '2 646' -176.7(13) ?
H2 C2 C1 N2 '2 646' '2 646' '2 646' '2 646' 2.8(13) ?
C5 C4 C3 C2 '2 646' '2 646' '2 646' '2 646' -1.0(3) ?
C5 C4 C3 H3 '2 646' '2 646' '2 646' '2 646' -179.5(13) ?
H4 C4 C3 C2 '2 646' '2 646' '2 646' '2 646' -179.1(14) ?
H4 C4 C3 H3 '2 646' '2 646' '2 646' '2 646' 2(2) ?
C3 C4 C5 C6 '2 646' '2 646' '2 646' '2 646' -.3(3) ?
C3 C4 C5 H5 '2 646' '2 646' '2 646' '2 646' 179.5(12) ?
H4 C4 C5 C6 '2 646' '2 646' '2 646' '2 646' 177.9(14) ?
H4 C4 C5 H5 '2 646' '2 646' '2 646' '2 646' -2.3(18) ?
C12 C13 C14 C15 '2 646' '2 646' '2 646' '2 646' -176.9(2) ?
C12 C13 C14 H14 '2 646' '2 646' '2 646' '2 646' 4.1(12) ?
C18 C13 C14 C15 '2 646' '2 646' '2 646' '2 646' .8(3) ?
C18 C13 C14 H14 '2 646' '2 646' '2 646' '2 646' -178.2(12) ?
C13 C14 C15 C16 '2 646' '2 646' '2 646' '2 646' -.3(3) ?
C13 C14 C15 H15 '2 646' '2 646' '2 646' '2 646' 178.9(12) ?
H14 C14 C15 C16 '2 646' '2 646' '2 646' '2 646' 178.7(11) ?
H14 C14 C15 H15 '2 646' '2 646' '2 646' '2 646' -2.2(17) ?
C14 C15 C16 C17 '2 646' '2 646' '2 646' '2 646' -.4(3) ?
C14 C15 C16 H16 '2 646' '2 646' '2 646' '2 646' -177.2(12) ?
H15 C15 C16 C17 '2 646' '2 646' '2 646' '2 646' -179.5(12) ?
H15 C15 C16 H16 '2 646' '2 646' '2 646' '2 646' 3.7(17) ?
C7 C8 C10 C11 '2 646' '2 646' '2 646' '2 646' -2.5(2) ?
C7 C8 C10 C19 '2 646' '2 646' '2 646' '2 646' 123.36(18) ?
C7 C8 C10 H10 '2 646' '2 646' '2 646' '2 646' -119.2(11) ?
C9 C8 C10 C11 '2 646' '2 646' '2 646' '2 646' 178.6(2) ?
C9 C8 C10 C19 '2 646' '2 646' '2 646' '2 646' -55.6(3) ?
C9 C8 C10 H10 '2 646' '2 646' '2 646' '2 646' 61.8(12) ?
C8 C10 C11 C12 '2 646' '2 646' '2 646' '2 646' -.6(3) ?
C8 C10 C11 H11 '2 646' '2 646' '2 646' '2 646' -177(4) ?
C19 C10 C11 C12 '2 646' '2 646' '2 646' '2 646' -126.5(2) ?
C19 C10 C11 H11 '2 646' '2 646' '2 646' '2 646' 57(4) ?
H10 C10 C11 C12 '2 646' '2 646' '2 646' '2 646' 118.8(12) ?
H10 C10 C11 H11 '2 646' '2 646' '2 646' '2 646' -58(4) ?
C8 C10 C19 N1 '2 646' '2 646' '2 646' '2 646' -55.59(15) ?
C8 C10 C19 H19b '2 646' '2 646' '2 646' '2 646' 60.7(11) ?
C8 C10 C19 H19a '2 646' '2 646' '2 646' '2 646' -171.3(11) ?
C11 C10 C19 N1 '2 646' '2 646' '2 646' '2 646' 67.31(16) ?
C11 C10 C19 H19b '2 646' '2 646' '2 646' '2 646' -176.4(11) ?
C11 C10 C19 H19a '2 646' '2 646' '2 646' '2 646' -48.4(11) ?
H10 C10 C19 N1 '2 646' '2 646' '2 646' '2 646' -176.6(10) ?
H10 C10 C19 H19b '2 646' '2 646' '2 646' '2 646' -60.4(15) ?
H10 C10 C19 H19a '2 646' '2 646' '2 646' '2 646' 67.6(15) ?
C1 C6 C5 C4 '2 646' '2 646' '2 646' '2 646' 1.6(3) ?
C1 C6 C5 H5 '2 646' '2 646' '2 646' '2 646' -178.2(12) ?
H6 C6 C5 C4 '2 646' '2 646' '2 646' '2 646' -177.8(12) ?
H6 C6 C5 H5 '2 646' '2 646' '2 646' '2 646' 2.3(17) ?
C5 C6 C1 C2 '2 646' '2 646' '2 646' '2 646' -1.6(3) ?
C5 C6 C1 N2 '2 646' '2 646' '2 646' '2 646' 178.93(17) ?
H6 C6 C1 C2 '2 646' '2 646' '2 646' '2 646' 177.8(13) ?
H6 C6 C1 N2 '2 646' '2 646' '2 646' '2 646' -1.7(13) ?
C10 C19 N1 O2 '2 646' '2 646' '2 646' '2 646' -89.8(2) ?
C10 C19 N1 O3 '2 646' '2 646' '2 646' '2 646' 87.9(2) ?
H19b C19 N1 O2 '2 646' '2 646' '2 646' '2 646' 150.2(10) ?
H19b C19 N1 O3 '2 646' '2 646' '2 646' '2 646' -32.1(11) ?
H19a C19 N1 O2 '2 646' '2 646' '2 646' '2 646' 28.8(12) ?
H19a C19 N1 O3 '2 646' '2 646' '2 646' '2 646' -153.5(12) ?
C2 C1 N2 C7 '2 646' '2 646' '2 646' '2 646' 150.6(2) ?
C2 C1 N2 N3 '2 646' '2 646' '2 646' '2 646' -23.3(3) ?
C6 C1 N2 C7 '2 646' '2 646' '2 646' '2 646' -29.9(3) ?
C6 C1 N2 N3 '2 646' '2 646' '2 646' '2 646' 156.18(17) ?
C9 N3 N2 C7 '2 646' '2 646' '2 646' '2 646' -.1(2) ?
C9 N3 N2 C1 '2 646' '2 646' '2 646' '2 646' 175.01(17) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

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
H20b H20a 1.60(3) '2 646' '2 646' ?
H20b H20c 1.60(3) '2 646' '2 646' ?
H20a H20c 1.61(3) '2 646' '2 646' ?
H19b H19a 1.62(3) '2 646' '2 646' ?
C12 H11 1.93(6) '2 646' '2 646' ?
N1 H19a 1.97(2) '2 646' '2 646' ?
N1 H19b 1.982(16) '2 646' '2 646' ?
C6 H5 2.004(16) '2 646' '2 646' ?
C11 H10 2.006(17) '2 646' '2 646' ?
C13 H18 2.01(2) '2 646' '2 646' ?
C1 H2 2.024(18) '2 646' '2 646' ?
C19 H10 2.024(19) '2 646' '2 646' ?
C17 H18 2.03(2) '2 646' '2 646' ?
C5 H4 2.04(2) '2 646' '2 646' ?
C5 H6 2.038(19) '2 646' '2 646' ?
C15 H14 2.040(18) '2 646' '2 646' ?
C9 H20a 2.04(2) '2 646' '2 646' ?
C3 H2 2.045(19) '2 646' '2 646' ?
C4 H5 2.051(16) '2 646' '2 646' ?
C18 H17 2.05(2) '2 646' '2 646' ?
C13 H14 2.056(17) '2 646' '2 646' ?
C14 H15 2.057(17) '2 646' '2 646' ?
C16 H15 2.060(18) '2 646' '2 646' ?
C8 H10 2.061(18) '2 646' '2 646' ?
C16 H17 2.06(2) '2 646' '2 646' ?
C17 H16 2.063(17) '2 646' '2 646' ?
C9 H20c 2.07(2) '2 646' '2 646' ?
C10 H19a 2.07(2) '2 646' '2 646' ?
C15 H16 2.078(19) '2 646' '2 646' ?
C3 H4 2.08(2) '2 646' '2 646' ?
C9 H20b 2.09(2) '2 646' '2 646' ?
C1 H6 2.093(17) '2 646' '2 646' ?
C2 H3 2.10(2) '2 646' '2 646' ?
C4 H3 2.10(2) '2 646' '2 646' ?
C10 H11 2.10(2) '2 646' '2 646' ?
C10 H19b 2.105(17) '2 646' '2 646' ?
O2 O3 2.156(2) '2 646' '2 646' ?
C9 N2 2.160(3) '2 646' '2 646' ?
H18 H11 2.18(5) '2 646' '2 646' ?
C7 C9 2.199(2) '2 646' '2 646' ?
C8 N2 2.215(3) '2 646' '2 646' ?
C7 N3 2.2413(18) '2 646' '2 646' ?
C8 N3 2.263(2) '2 646' '2 646' ?
H6 H5 2.27(2) '2 646' '2 646' ?
C12 C7 2.309(2) '2 646' '2 646' ?
C19 O3 2.314(2) '2 646' '2 646' ?
C19 O2 2.332(2) '2 646' '2 646' ?
H19b H10 2.34(2) '2 646' '2 646' ?
H14 H15 2.35(2) '2 646' '2 646' ?
H10 H19a 2.35(3) '2 646' '2 646' ?
H4 H5 2.35(3) '2 646' '2 646' ?
H16 H17 2.36(3) '2 646' '2 646' ?
H18 H17 2.36(3) '2 646' '2 646' ?
O3 H19b 2.372(17) '2 646' '2 646' ?
H10 H11 2.37(3) '2 646' '2 646' ?
O2 H19a 2.380(18) '2 646' '2 646' ?
C13 O1 2.3804(19) '2 646' '2 646' ?
N2 O1 2.3833(17) '2 646' '2 646' ?
H16 H15 2.39(3) '2 646' '2 646' ?
H2 H3 2.39(3) '2 646' '2 646' ?
C5 C1 2.400(3) '2 646' '2 646' ?
C3 C5 2.400(2) '2 646' '2 646' ?
C18 C16 2.401(3) '2 646' '2 646' ?
C17 C15 2.402(2) '2 646' '2 646' ?
C3 C1 2.403(3) '2 646' '2 646' ?
C18 C14 2.403(2) '2 646' '2 646' ?
C2 C4 2.408(3) '2 646' '2 646' ?
C14 C16 2.411(2) '2 646' '2 646' ?
C11 O1 2.415(3) '2 646' '2 646' ?
C4 C6 2.415(3) '2 646' '2 646' ?
C13 C15 2.420(2) '2 646' '2 646' ?
C2 C6 2.420(2) '2 646' '2 646' ?
H20c H19b 2.42(3) '2 646' '2 646' ?
C17 C13 2.421(2) '2 646' '2 646' ?
C8 C11 2.422(2) '2 646' '2 646' ?
C1 N3 2.423(3) '2 646' '2 646' ?
C2 N2 2.425(3) '2 646' '2 646' ?
H3 H4 2.43(3) '2 646' '2 646' ?
C8 O1 2.452(2) '2 646' '2 646' ?
C6 N2 2.455(2) '2 646' '2 646' ?
C20 N3 2.457(3) '2 646' '2 646' ?
O3 H15 2.470(18) '2 646' . ?
N3 H2 2.470(18) '2 646' '2 646' ?
C12 C18 2.481(2) '2 646' '2 646' ?
C10 N1 2.486(3) '2 646' '2 646' ?
C7 C10 2.497(3) '2 646' '2 646' ?
C13 C11 2.501(3) '2 646' '2 646' ?
O1 H6 2.502(18) '2 646' '2 646' ?
O1 H14 2.505(17) '2 646' '2 646' ?
C12 C14 2.511(2) '2 646' '2 646' ?
C12 C10 2.532(2) '2 646' '2 646' ?
C11 C19 2.538(3) '2 646' '2 646' ?
C7 C1 2.541(3) '2 646' '2 646' ?
C8 C19 2.545(3) '2 646' '2 646' ?
N2 H2 2.565(18) '2 646' '2 646' ?
N3 H20b 2.569(19) '2 646' '2 646' ?
O2 H5 2.578(17) '2 646' . ?
C12 H18 2.59(2) '2 646' '2 646' ?
H19a H11 2.60(6) '2 646' '2 646' ?
C8 C20 2.609(2) '2 646' '2 646' ?
C13 H11 2.62(6) '2 646' '2 646' ?
H6 H19a 2.63(3) '2 646' '1 445' ?
H20b H17 2.63(3) '2 646' '2 545' ?
H20b H4 2.63(3) '2 646' '1 454' ?
H15 H18 2.64(3) '2 646' '2 746' ?
N3 H17 2.65(2) '2 646' '2 645' ?
C11 H19a 2.67(2) '2 646' '2 646' ?
H3 H20c 2.67(3) '2 646' '1 444' ?
C7 C11 2.672(3) '2 646' '2 646' ?
C11 H18 2.67(2) '2 646' '2 646' ?
C18 H11 2.68(5) '2 646' '2 646' ?
C9 C10 2.683(2) '2 646' '2 646' ?
C12 H14 2.694(16) '2 646' '2 646' ?
N2 H6 2.700(17) '2 646' '2 646' ?
H20b H3 2.73(3) '2 646' '1 454' ?
H16 H2 2.74(3) '2 646' '2 747' ?
C6 H19a 2.75(2) '2 646' '1 445' ?
H14 H19b 2.76(2) '2 646' '1 445' ?
H16 H20b 2.77(3) '2 646' '2 747' ?
C18 C15 2.766(2) '2 646' '2 646' ?
O3 H20a 2.77(2) '2 646' '2 746' ?
C4 C1 2.772(3) '2 646' '2 646' ?
C14 H19b 2.772(17) '2 646' '1 445' ?
C12 C8 2.774(2) '2 646' '2 646' ?
C8 H19b 2.777(17) '2 646' '2 646' ?
C17 C14 2.778(2) '2 646' '2 646' ?
C2 C5 2.780(2) '2 646' '2 646' ?
C14 O1 2.7826(18) '2 646' '2 646' ?
C3 C6 2.788(3) '2 646' '2 646' ?
C15 H18 2.79(2) '2 646' '2 746' ?
H14 H19a 2.80(3) '2 646' '1 445' ?
H14 H6 2.80(3) '2 646' '2 646' ?
C13 C16 2.803(2) '2 646' '2 646' ?
C19 H11 2.80(4) '2 646' '2 646' ?
C2 N3 2.805(3) '2 646' '2 646' ?
H3 H18 2.82(3) '2 646' '1 445' ?
H2 H17 2.83(3) '2 646' '2 645' ?
C17 H20b 2.83(2) '2 646' '2 747' ?
C15 H19b 2.832(17) '2 646' '1 445' ?
H15 H19b 2.84(2) '2 646' '1 445' ?
C18 H15 2.852(18) '2 646' '2 546' ?
C8 H20a 2.86(2) '2 646' '2 646' ?
C7 H6 2.924(17) '2 646' '2 646' ?
N3 H16 2.924(18) '2 646' '2 545' ?
C8 H20c 2.92(2) '2 646' '2 646' ?
C18 H4 2.93(2) '2 646' . ?
O2 H19b 2.935(17) '2 646' '2 746' ?
C16 H20b 2.94(2) '2 646' '2 747' ?
C8 N1 2.947(3) '2 646' '2 646' ?
C4 H11 2.96(4) '2 646' '1 445' ?
C20 H19b 2.966(17) '2 646' '2 646' ?
O1 H19a 2.99(2) '2 646' '1 445' ?
C18 C11 2.989(2) '2 646' '2 646' ?
C10 O1 2.994(3) '2 646' '2 646' ?
O3 H20c 2.99(2) '2 646' '2 646' ?
C6 O1 2.999(2) '2 646' '2 646' ?
O2 H14 3.002(17) '2 646' . ?
C9 H10 3.002(17) '2 646' '2 646' ?
H20a H19b 3.00(3) '2 646' '2 646' ?
C3 H18 3.01(2) '2 646' '1 445' ?
O3 H19a 3.01(2) '2 646' '2 646' ?
C17 H4 3.01(2) '2 646' . ?
O2 H19a 3.022(18) '2 646' '2 746' ?
C8 O3 3.029(3) '2 646' '2 646' ?
C1 O1 3.031(2) '2 646' '2 646' ?
O2 H19b 3.033(16) '2 646' '2 646' ?
H18 H4 3.04(3) '2 646' '1 455' ?
O2 H10 3.042(18) '2 646' '2 746' ?
N2 H20a 3.05(2) '2 646' '2 746' ?
H2 H5 3.05(3) '2 646' '2 546' ?
C11 N1 3.057(3) '2 646' '2 646' ?
C2 H17 3.07(2) '2 646' '2 645' ?
H14 H10 3.07(3) '2 646' '2 746' ?
C20 H3 3.07(2) '2 646' '1 454' ?
C5 H11 3.07(5) '2 646' '1 445' ?
C8 H6 3.075(18) '2 646' '2 546' ?
N3 H20c 3.09(2) '2 646' '2 646' ?
C7 C6 3.094(3) '2 646' '2 646' ?
N1 H15 3.100(18) '2 646' . ?
C12 H10 3.101(17) '2 646' '2 646' ?
C4 H18 3.10(2) '2 646' '1 445' ?
N3 H20a 3.10(2) '2 646' '2 646' ?
C2 H5 3.107(17) '2 646' '2 546' ?
C5 H2 3.11(2) '2 646' '2 746' ?
C5 H19a 3.11(2) '2 646' '1 445' ?
C7 H10 3.123(18) '2 646' '2 646' ?
H5 H11 3.12(5) '2 646' '1 545' ?
H20a H10 3.13(3) '2 646' '2 646' ?
C10 O3 3.129(3) '2 646' '2 646' ?
O1 H10 3.132(18) '2 646' '2 746' ?
H3 H17 3.13(3) '2 646' '1 445' ?
C9 H19b 3.133(17) '2 646' '2 646' ?
H20a H17 3.14(3) '2 646' '2 545' ?
C19 H14 3.148(17) '2 646' '1 455' ?
C9 H6 3.152(18) '2 646' '2 546' ?
C19 H20c 3.15(2) '2 646' '2 646' ?
C14 H19a 3.16(2) '2 646' '1 445' ?
O2 H6 3.156(17) '2 646' . ?
C10 O2 3.163(3) '2 646' '2 646' ?
C13 H4 3.17(2) '2 646' . ?
C11 O2 3.177(3) '2 646' '2 646' ?
H5 H19a 3.18(3) '2 646' '1 445' ?
H15 H20c 3.18(3) '2 646' '1 445' ?
C14 H18 3.18(2) '2 646' '2 746' ?
C11 H14 3.202(17) '2 646' '2 546' ?
C7 H6 3.207(17) '2 646' '2 546' ?
O1 H11 3.22(6) '2 646' '2 646' ?
C4 H20b 3.23(2) '2 646' '1 444' ?
C3 H20c 3.23(2) '2 646' '1 444' ?
N2 H17 3.23(2) '2 646' '2 645' ?
C1 H5 3.229(16) '2 646' '2 646' ?
C3 H11 3.23(4) '2 646' '1 445' ?
C17 H15 3.233(18) '2 646' '2 546' ?
O3 H19b 3.234(16) '2 646' '2 746' ?
C14 H18 3.23(2) '2 646' '2 646' ?
O2 H15 3.238(18) '2 646' . ?
C1 H5 3.240(17) '2 646' '2 546' ?
C1 H17 3.24(2) '2 646' '2 645' ?
H2 H4 3.26(3) '2 646' '2 546' ?
C16 H18 3.26(2) '2 646' '2 646' ?
C6 H2 3.259(18) '2 646' '2 646' ?
C4 H2 3.26(2) '2 646' '2 746' ?
C19 O2 3.2614(19) '2 646' '2 546' ?
C4 H2 3.264(18) '2 646' '2 646' ?
C3 H5 3.265(16) '2 646' '2 646' ?
C9 O3 3.267(3) '2 646' '2 646' ?
H14 H18 3.27(3) '2 646' '2 746' ?
C16 H14 3.273(19) '2 646' '2 646' ?
C4 H6 3.275(18) '2 646' '2 646' ?
C12 H10 3.275(18) '2 646' '2 746' ?
C2 H16 3.276(18) '2 646' '2 645' ?
C18 H14 3.276(18) '2 646' '2 646' ?
N3 H20a 3.28(2) '2 646' '2 746' ?
N1 H10 3.281(18) '2 646' '2 646' ?
C14 C19 3.282(3) '2 646' '1 445' ?
C8 H11 3.28(3) '2 646' '2 646' ?
C18 H16 3.284(17) '2 646' '2 646' ?
C18 C15 3.284(2) '2 646' '2 546' ?
C7 H20a 3.28(2) '2 646' '2 746' ?
C15 H17 3.29(2) '2 646' '2 646' ?
C6 H4 3.29(2) '2 646' '2 646' ?
C3 H16 3.287(18) '2 646' '2 645' ?
C3 H20b 3.29(2) '2 646' '1 444' ?
C17 H15 3.290(18) '2 646' '2 646' ?
H4 H11 3.29(3) '2 646' '1 445' ?
O1 O2 3.299(3) '2 646' '1 445' ?
C13 H15 3.302(18) '2 646' '2 646' ?
C13 H17 3.30(2) '2 646' '2 646' ?
C14 H16 3.306(19) '2 646' '2 646' ?
C2 H4 3.31(2) '2 646' '2 646' ?
C16 H4 3.31(2) '2 646' . ?
C20 H17 3.31(2) '2 646' '2 545' ?
C9 C19 3.317(3) '2 646' '2 646' ?
C2 H6 3.320(17) '2 646' '2 646' ?
O2 H11 3.33(5) '2 646' '2 646' ?
C5 H3 3.33(2) '2 646' '2 646' ?
C5 O2 3.331(2) '2 646' '1 545' ?
O3 H20c 3.33(2) '2 646' '2 746' ?
C1 H3 3.33(2) '2 646' '2 646' ?
N2 H5 3.335(16) '2 646' '2 546' ?
C10 H20a 3.35(2) '2 646' '2 646' ?
C12 H14 3.347(17) '2 646' '2 546' ?
C8 H19a 3.35(2) '2 646' '2 646' ?
C18 H3 3.35(2) '2 646' '1 455' ?
H15 H17 3.35(3) '2 646' '2 746' ?
N3 H6 3.353(18) '2 646' '2 546' ?
H18 H4 3.36(3) '2 646' . ?
N2 H6 3.363(18) '2 646' '2 546' ?
C11 H19b 3.374(17) '2 646' '2 646' ?
C15 O3 3.380(3) '2 646' '1 545' ?
H4 H20c 3.38(3) '2 646' '1 444' ?
C10 C20 3.381(2) '2 646' '2 646' ?
H14 H11 3.39(7) '2 646' '2 746' ?
C15 H20c 3.39(2) '2 646' '1 445' ?
H10 H5 3.40(2) '2 646' '1 455' ?
C17 H2 3.399(19) '2 646' '2 647' ?
C8 H20b 3.41(2) '2 646' '2 646' ?
C1 H19a 3.41(2) '2 646' '1 445' ?
N1 H11 3.42(4) '2 646' '2 646' ?
C2 C5 3.429(2) '2 646' '2 546' ?
C10 H20c 3.43(2) '2 646' '2 646' ?
H5 H11 3.43(5) '2 646' '1 445' ?
C14 H4 3.44(2) '2 646' . ?
C20 H10 3.438(17) '2 646' '2 646' ?
N1 H19b 3.444(16) '2 646' '2 746' ?
H6 H10 3.45(3) '2 646' '2 746' ?
H4 H17 3.45(3) '2 646' '1 545' ?
C16 H18 3.45(2) '2 646' '2 746' ?
C20 H4 3.46(2) '2 646' '1 454' ?
C6 H11 3.46(7) '2 646' '1 445' ?
C20 H16 3.467(18) '2 646' '2 545' ?
C13 H15 3.476(18) '2 646' '2 546' ?
C1 H16 3.478(19) '2 646' '2 645' ?
H16 H20c 3.48(3) '2 646' '1 445' ?
C6 N3 3.490(2) '2 646' '2 746' ?
C11 H5 3.491(16) '2 646' . ?
H16 H17 3.49(3) '2 646' '2 746' ?
C20 O3 3.494(3) '2 646' '2 546' ?
C15 H4 3.50(2) '2 646' . ?
C9 C1 3.513(3) '2 646' '2 646' ?
C9 C6 3.515(3) '2 646' '2 546' ?
C4 H16 3.520(18) '2 646' '2 645' ?
C16 H20c 3.53(2) '2 646' '1 445' ?
C9 O1 3.530(2) '2 646' '2 646' ?
C10 H14 3.531(17) '2 646' '2 546' ?
N3 O1 3.5322(15) '2 646' '2 646' ?
H2 H15 3.53(2) '2 646' '2 545' ?
C17 H3 3.54(2) '2 646' '1 455' ?
N1 H20c 3.54(2) '2 646' '2 646' ?
C19 H6 3.540(19) '2 646' '1 455' ?
C9 H16 3.550(18) '2 646' '2 545' ?
C20 C19 3.555(3) '2 646' '2 646' ?
C9 H3 3.56(2) '2 646' '1 454' ?
C14 N1 3.563(3) '2 646' '1 445' ?
N1 H10 3.564(18) '2 646' '2 746' ?
C14 H10 3.569(18) '2 646' '2 746' ?
C1 H20a 3.57(2) '2 646' '2 746' ?
C13 H19b 3.573(17) '2 646' '1 445' ?
C2 H11 3.57(6) '2 646' '1 445' ?
N1 H20a 3.58(2) '2 646' '2 746' ?
H20a H6 3.58(3) '2 646' '2 546' ?
C4 H20c 3.59(2) '2 646' '1 444' ?
C9 H20a 3.59(2) '2 646' '2 746' ?
C20 N2 3.591(3) '2 646' '2 646' ?
H20c H10 3.59(3) '2 646' '2 646' ?
C2 H4 3.60(2) '2 646' '2 546' ?
C16 H2 3.597(18) '2 646' '2 747' ?
C7 C13 3.599(2) '2 646' '2 646' ?
C7 H11 3.60(5) '2 646' '2 646' ?
N1 O1 3.600(3) '2 646' '1 455' ?
C12 N2 3.602(2) '2 646' '2 646' ?
C13 N1 3.603(3) '2 646' '1 445' ?
H16 H2 3.60(3) '2 646' '2 647' ?
C17 C2 3.608(3) '2 646' '2 647' ?
C20 O3 3.612(3) '2 646' '2 646' ?
H3 H4 3.62(3) '2 646' '2 546' ?
C17 N3 3.620(2) '2 646' '2 647' ?
C19 H20a 3.62(2) '2 646' '2 646' ?
C8 C1 3.622(3) '2 646' '2 646' ?
C6 O2 3.623(2) '2 646' '1 545' ?
C8 H20a 3.62(2) '2 646' '2 746' ?
C7 C19 3.625(3) '2 646' '2 646' ?
C14 H11 3.63(6) '2 646' '2 746' ?
O1 H10 3.634(18) '2 646' '2 646' ?
C9 N1 3.634(3) '2 646' '2 646' ?
C18 O1 3.6368(19) '2 646' '2 646' ?
O3 H3 3.64(2) '2 646' '1 454' ?
C10 N2 3.643(3) '2 646' '2 646' ?
C15 C19 3.644(3) '2 646' '1 445' ?
N3 H3 3.64(2) '2 646' '1 454' ?
C7 H10 3.651(18) '2 646' '2 746' ?
C18 C3 3.654(3) '2 646' '1 455' ?
C7 N1 3.655(3) '2 646' '2 646' ?
C19 O1 3.655(3) '2 646' '1 455' ?
N1 H5 3.655(16) '2 646' . ?
C5 N2 3.656(3) '2 646' '2 746' ?
C14 H6 3.658(19) '2 646' '2 646' ?
C12 C19 3.661(3) '2 646' '2 646' ?
C7 C20 3.662(2) '2 646' '2 646' ?
C16 H19b 3.662(17) '2 646' '1 445' ?
C6 N3 3.664(2) '2 646' '2 646' ?
C6 H14 3.666(18) '2 646' '2 646' ?
C1 H11 3.67(7) '2 646' '1 445' ?
C5 H10 3.669(18) '2 646' '1 445' ?
C2 H16 3.670(17) '2 646' '2 545' ?
C7 O3 3.675(3) '2 646' '2 646' ?
C13 H10 3.679(18) '2 646' '2 746' ?
N1 H14 3.682(17) '2 646' . ?
C6 C19 3.683(2) '2 646' '1 445' ?
C6 H16 3.683(19) '2 646' '2 645' ?
C9 H17 3.68(2) '2 646' '2 645' ?
C14 O2 3.685(3) '2 646' '1 545' ?
C14 C11 3.685(3) '2 646' '2 746' ?
C10 O2 3.685(2) '2 646' '2 546' ?
C6 N2 3.689(2) '2 646' '2 746' ?
C17 C20 3.694(3) '2 646' '2 747' ?
C7 C2 3.696(3) '2 646' '2 646' ?
C2 C16 3.697(3) '2 646' '2 645' ?
C13 H19a 3.70(2) '2 646' '1 445' ?
C16 N3 3.700(2) '2 646' '2 747' ?
C3 N2 3.700(3) '2 646' '2 646' ?
C15 H18 3.70(2) '2 646' '2 646' ?
C5 N3 3.704(3) '2 646' '2 746' ?
C5 H16 3.710(19) '2 646' '2 645' ?
C2 H5 3.719(16) '2 646' '2 646' ?
C5 H2 3.719(18) '2 646' '2 646' ?
C5 N2 3.723(3) '2 646' '2 646' ?
C3 C20 3.726(3) '2 646' '1 444' ?
N3 H5 3.731(17) '2 646' '2 546' ?
N1 H14 3.732(17) '2 646' '1 455' ?
C9 H2 3.734(18) '2 646' '2 646' ?
C14 C11 3.735(3) '2 646' '2 646' ?
C19 H15 3.736(18) '2 646' '1 455' ?
C2 C4 3.738(2) '2 646' '2 546' ?
C17 H14 3.739(19) '2 646' '2 646' ?
C10 N3 3.744(2) '2 646' '2 646' ?
C5 C1 3.746(2) '2 646' '2 746' ?
C18 H15 3.746(18) '2 646' '2 646' ?
C12 H5 3.746(16) '2 646' . ?
C12 O2 3.749(3) '2 646' '1 445' ?
C17 H20a 3.75(2) '2 646' '2 747' ?
C10 H6 3.752(18) '2 646' '2 546' ?
C1 H4 3.75(2) '2 646' '2 646' ?
C12 C17 3.754(2) '2 646' '2 646' ?
C14 H17 3.76(2) '2 646' '2 646' ?
C3 H6 3.761(18) '2 646' '2 646' ?
C7 O2 3.762(3) '2 646' '1 445' ?
O3 H10 3.765(17) '2 646' '2 746' ?
C8 C6 3.768(3) '2 646' '2 546' ?
C18 H14 3.769(16) '2 646' '2 546' ?
C18 H20b 3.77(2) '2 646' '2 747' ?
C7 H5 3.774(16) '2 646' '2 546' ?
C12 H6 3.774(18) '2 646' '2 646' ?
C15 H17 3.776(19) '2 646' '2 746' ?
C12 O2 3.776(3) '2 646' '2 646' ?
C12 C15 3.778(2) '2 646' '2 646' ?
C8 O2 3.786(3) '2 646' '2 646' ?
C13 H16 3.787(18) '2 646' '2 646' ?
C16 H2 3.79(2) '2 646' '2 647' ?
C6 H20a 3.79(2) '2 646' '2 746' ?
C13 O3 3.791(3) '2 646' '1 445' ?
C13 H5 3.791(16) '2 646' . ?
C17 C15 3.800(2) '2 646' '2 546' ?
C7 H14 3.801(17) '2 646' '2 646' ?
C3 C16 3.804(3) '2 646' '2 645' ?
C12 N1 3.804(3) '2 646' '2 646' ?
C18 C14 3.805(2) '2 646' '2 546' ?
O3 H14 3.805(17) '2 646' . ?
C20 C16 3.805(3) '2 646' '2 545' ?
C20 N2 3.810(3) '2 646' '2 546' ?
C6 H2 3.81(2) '2 646' '2 746' ?
C15 O2 3.812(3) '2 646' '1 545' ?
C6 H3 3.81(2) '2 646' '2 646' ?
C14 O3 3.816(3) '2 646' '1 445' ?
C9 C11 3.817(2) '2 646' '2 646' ?
C11 C5 3.824(3) '2 646' '1 455' ?
C7 H19a 3.82(2) '2 646' '1 445' ?
C4 C11 3.826(3) '2 646' '1 445' ?
C15 H19a 3.83(2) '2 646' '1 445' ?
C3 H4 3.83(2) '2 646' '2 546' ?
C11 H10 3.832(18) '2 646' '2 746' ?
O1 H14 3.838(17) '2 646' '2 546' ?
C13 H14 3.844(16) '2 646' '2 546' ?
C3 H5 3.848(17) '2 646' '2 546' ?
C18 C4 3.852(3) '2 646' . ?
C12 H19a 3.85(2) '2 646' '1 445' ?
C13 C19 3.855(3) '2 646' '1 445' ?
C7 C6 3.857(2) '2 646' '2 546' ?
C18 O3 3.858(3) '2 646' '1 445' ?
C19 H5 3.861(17) '2 646' '1 455' ?
C7 H2 3.862(18) '2 646' '2 646' ?
C16 H17 3.864(18) '2 646' '2 746' ?
O1 H6 3.869(17) '2 646' '2 546' ?
O1 H18 3.88(2) '2 646' '2 646' ?
C2 H18 3.88(2) '2 646' '1 445' ?
C8 H14 3.881(18) '2 646' '2 546' ?
C20 H6 3.882(19) '2 646' '2 546' ?
C13 O2 3.889(3) '2 646' '1 445' ?
O1 H20a 3.89(2) '2 646' '2 746' ?
N2 H20b 3.890(19) '2 646' '2 646' ?
C19 C5 3.900(2) '2 646' '1 455' ?
C3 H17 3.90(2) '2 646' '2 645' ?
C4 C20 3.902(3) '2 646' '1 444' ?
C12 H19a 3.90(2) '2 646' '2 646' ?
C15 O3 3.903(3) '2 646' '1 445' ?
C13 C10 3.905(2) '2 646' '2 646' ?
O1 H19b 3.906(17) '2 646' '1 445' ?
C15 N1 3.911(3) '2 646' '1 545' ?
C11 O3 3.913(3) '2 646' '2 646' ?
O3 H10 3.916(18) '2 646' '2 646' ?
C12 N1 3.920(3) '2 646' '1 445' ?
C4 C13 3.921(3) '2 646' '1 545' ?
C12 H15 3.922(18) '2 646' '2 546' ?
C15 H20b 3.93(2) '2 646' '2 747' ?
C3 H17 3.93(2) '2 646' '1 445' ?
C12 C14 3.935(2) '2 646' '2 546' ?
N2 H19a 3.94(2) '2 646' '1 445' ?
C10 H5 3.945(17) '2 646' '1 455' ?
C17 O3 3.949(3) '2 646' '1 445' ?
C5 H11 3.95(4) '2 646' '1 545' ?
C18 H4 3.95(2) '2 646' '1 455' ?
C14 H11 3.96(5) '2 646' '2 646' ?
C20 H15 3.959(18) '2 646' '1 455' ?
C18 C4 3.960(3) '2 646' '1 455' ?
C10 O1 3.965(2) '2 646' '2 546' ?
C17 C1 3.965(2) '2 646' '2 647' ?
C16 O3 3.969(3) '2 646' '1 445' ?
N2 H20b 3.97(2) '2 646' '2 746' ?
C18 H5 3.978(16) '2 646' . ?
O2 H10 3.979(18) '2 646' '2 646' ?
N3 O3 3.980(3) '2 646' '2 646' ?
N1 H19a 3.982(18) '2 646' '2 746' ?
C11 H14 3.982(16) '2 646' '2 646' ?
C15 H2 3.983(18) '2 646' '2 747' ?
C7 H14 3.991(18) '2 646' '2 546' ?
C19 N1 3.992(2) '2 646' '2 546' ?
C17 C4 3.992(3) '2 646' . ?
C9 C1 3.996(3) '2 646' '2 546' ?
C19 O3 3.996(2) '2 646' '2 546' ?
C4 H19a 4.00(2) '2 646' '1 445' ?
C15 N1 4.000(2) '2 646' '1 445' ?
C17 H11 4.00(5) '2 646' '2 646' ?
O2 H20a 4.01(2) '2 646' '2 746' ?
N3 H6 4.006(17) '2 646' '2 646' ?
C13 C15 4.009(2) '2 646' '2 546' ?
C17 H16 4.012(18) '2 646' '2 546' ?
C18 C16 4.015(2) '2 646' '2 546' ?
C7 H19b 4.024(17) '2 646' '2 646' ?
C10 C5 4.024(3) '2 646' '1 455' ?
C12 H4 4.03(2) '2 646' . ?
C7 H20a 4.03(2) '2 646' '2 646' ?
C11 N2 4.028(2) '2 646' '2 646' ?
C5 H18 4.03(2) '2 646' '1 445' ?
C16 H3 4.03(2) '2 646' '2 647' ?
C11 H5 4.037(17) '2 646' '1 455' ?
C14 O3 4.039(3) '2 646' '1 545' ?
C20 C1 4.050(3) '2 646' '2 546' ?
C20 N3 4.060(2) '2 646' '2 546' ?
C20 N1 4.074(2) '2 646' '2 646' ?
C1 C16 4.074(2) '2 646' '2 645' ?
C9 C2 4.077(3) '2 646' '2 646' ?
C20 C6 4.078(3) '2 646' '2 546' ?
C18 N1 4.084(3) '2 646' '1 445' ?
C4 C14 4.098(3) '2 646' '1 545' ?
N1 O1 4.107(3) '2 646' '2 646' ?
N2 O2 4.108(3) '2 646' '1 445' ?
C14 C10 4.120(3) '2 646' '2 746' ?
C12 C9 4.130(2) '2 646' '2 646' ?
C9 N2 4.130(2) '2 646' '2 546' ?
C7 C14 4.132(2) '2 646' '2 646' ?
C1 N3 4.132(2) '2 646' '2 746' ?
C15 O1 4.142(2) '2 646' '2 646' ?
C7 C5 4.145(3) '2 646' '2 546' ?
C1 O2 4.146(2) '2 646' '1 445' ?
C17 N2 4.148(2) '2 646' '2 647' ?
C14 O2 4.152(2) '2 646' '1 445' ?
C17 C3 4.154(3) '2 646' '2 647' ?
C3 C11 4.160(3) '2 646' '1 445' ?
C7 C20 4.160(2) '2 646' '2 746' ?
C17 C3 4.164(3) '2 646' '1 455' ?
C11 C6 4.170(3) '2 646' '1 455' ?
C19 O1 4.171(3) '2 646' '2 646' ?
C3 N3 4.180(3) '2 646' '2 646' ?
N2 O3 4.181(3) '2 646' '2 646' ?
C8 O1 4.182(2) '2 646' '2 546' ?
C4 C16 4.185(4) '2 646' '1 545' ?
C9 C5 4.185(3) '2 646' '2 546' ?
C14 N1 4.190(3) '2 646' '1 545' ?
C9 C16 4.198(3) '2 646' '2 545' ?
C13 C5 4.199(3) '2 646' . ?
C12 C10 4.204(2) '2 646' '2 746' ?
C4 N2 4.205(3) '2 646' '2 646' ?
C7 O2 4.209(3) '2 646' '2 646' ?
C13 C14 4.212(2) '2 646' '2 546' ?
C17 C16 4.223(2) '2 646' '2 546' ?
C4 C15 4.228(3) '2 646' '1 545' ?
C12 C15 4.229(2) '2 646' '2 546' ?
C13 C8 4.232(2) '2 646' '2 646' ?
C2 C6 4.238(2) '2 646' '2 546' ?
C3 C5 4.256(2) '2 646' '2 546' ?
C15 C11 4.258(3) '2 646' '2 746' ?
C6 O2 4.266(2) '2 646' '1 445' ?
C12 C16 4.271(2) '2 646' '2 646' ?
C12 C19 4.274(3) '2 646' '1 445' ?
C10 N1 4.274(2) '2 646' '2 546' ?
C6 C1 4.276(2) '2 646' '2 746' ?
C4 C16 4.283(3) '2 646' '2 645' ?
C5 O1 4.290(3) '2 646' '2 646' ?
O1 O2 4.290(3) '2 646' '2 646' ?
C10 C6 4.290(3) '2 646' '1 455' ?
C4 C3 4.292(2) '2 646' '2 746' ?
C15 C20 4.301(3) '2 646' '1 445' ?
C19 C1 4.319(2) '2 646' '1 455' ?
C11 C5 4.326(3) '2 646' . ?
C18 C5 4.331(3) '2 646' . ?
C2 O1 4.332(2) '2 646' '2 646' ?
C10 O3 4.333(2) '2 646' '2 546' ?
C20 N1 4.343(2) '2 646' '2 546' ?
C13 C11 4.348(2) '2 646' '2 746' ?
C3 O3 4.348(2) '2 646' '1 444' ?
C18 C2 4.356(4) '2 646' '1 455' ?
C17 C11 4.359(2) '2 646' '2 646' ?
C12 C6 4.378(3) '2 646' '2 646' ?
C16 O3 4.378(3) '2 646' '1 545' ?
C8 C6 4.388(3) '2 646' '2 646' ?
C12 C5 4.404(3) '2 646' . ?
C7 N1 4.410(3) '2 646' '1 445' ?
C17 N3 4.4098(18) '2 646' '2 747' ?
C7 C9 4.417(2) '2 646' '2 746' ?
C12 C1 4.426(3) '2 646' '2 646' ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             364

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -12
_reflns_limit_l_max              13
_reflns_number_observed          ?
_reflns_d_resolution_high        .836
_reflns_d_resolution_low         10.977

_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      100
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX II CCD'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .031
_refine_ls_wR_factor_all         .035
_refine_ls_goodness_of_fit_all   1.271
_refine_ls_shift/su_mean         .
