#------------------------------------------------------------------------------
#$Date: 2019-09-04 09:48:50 +0300 (Wed, 04 Sep 2019) $
#$Revision: 217965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233636
loop_
_publ_author_name
'Khadija Hakouk'
'Olivier Oms'
'Anne Dolbecq'
'Jerome Marrot'
'Ali Saad'
'Pierre Mialane'
'Houda El Bekkachi'
'Stephane Jobic'
'Philippe Deniard'
'Remi Dessapt'
_publ_section_title
;
 New photoresponsive charge-transfer spiropyran/polyoxometalate assemblies
 with highly tunable optical properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1628
_journal_page_last               1641
_journal_paper_doi               10.1039/C3TC31992J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C44 H69 Al Mo6 N4 O30'
_chemical_formula_weight         1736.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.733(4)
_cell_angle_beta                 91.033(4)
_cell_angle_gamma                104.028(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8567(5)
_cell_length_b                   13.9952(9)
_cell_length_c                   14.8673(10)
_cell_measurement_reflns_used    13468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      1.45
_cell_volume                     1503.16(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19531
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.214
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+1.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                6660
_reflns_number_total             8641
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_original_cell_volume        1503.16(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Al1 Al 0.0000 0.0000 0.5000 0.0200(3) Uani 1 2 d S . .
Mo1 Mo 0.25302(5) -0.12892(3) 0.36510(2) 0.02733(10) Uani 1 1 d . . .
Mo2 Mo 0.02520(5) 0.24384(3) 0.50429(3) 0.02925(11) Uani 1 1 d . . .
Mo3 Mo 0.26972(5) 0.10950(3) 0.36837(3) 0.03023(11) Uani 1 1 d . . .
O1 O 0.2420(4) 0.0232(2) 0.48101(19) 0.0247(6) Uani 1 1 d D . .
O2 O -0.0119(4) 0.0721(2) 0.4113(2) 0.0258(6) Uani 1 1 d D . .
O3 O -0.0247(4) -0.1321(2) 0.4069(2) 0.0263(6) Uani 1 1 d D . .
O4 O -0.2212(4) 0.1864(2) 0.5278(2) 0.0309(6) Uani 1 1 d . . .
O5 O 0.2536(4) 0.2257(2) 0.4759(2) 0.0325(6) Uani 1 1 d . . .
O6 O 0.2096(4) -0.0377(2) 0.3012(2) 0.0297(6) Uani 1 1 d . . .
O7 O 0.4794(4) -0.0991(3) 0.3789(2) 0.0355(7) Uani 1 1 d . . .
O8 O 0.1870(4) -0.2418(3) 0.2743(2) 0.0373(7) Uani 1 1 d . . .
O9 O 0.2104(5) 0.1476(3) 0.2769(2) 0.0440(8) Uani 1 1 d . . .
O10 O -0.0310(5) 0.2854(3) 0.4146(3) 0.0453(8) Uani 1 1 d . . .
O11 O 0.0870(5) 0.3516(3) 0.6019(3) 0.0447(8) Uani 1 1 d . . .
O12 O 0.4950(4) 0.1347(3) 0.3771(3) 0.0469(9) Uani 1 1 d . . .
O13 O 0.3537(5) 0.6432(3) 0.8396(3) 0.0516(10) Uani 1 1 d . . .
H1 H 0.306(7) 0.048(5) 0.536(2) 0.062 Uiso 1 1 d D . .
H2 H -0.103(6) 0.052(5) 0.369(3) 0.062 Uiso 1 1 d D . .
H3 H -0.094(7) -0.156(5) 0.353(3) 0.062 Uiso 1 1 d D . .
C1 C 0.2255(7) 0.5898(4) 0.8894(3) 0.0403(11) Uani 1 1 d . A .
C2 C 0.0518(8) 0.6002(4) 0.8612(5) 0.0655(19) Uani 1 1 d D . .
C3 C 0.0397(8) 0.7029(5) 0.9249(4) 0.0593(17) Uani 1 1 d . . .
C4 C -0.0694(9) 0.7623(6) 0.9182(6) 0.081(2) Uani 1 1 d . . .
H4 H -0.1541 0.7418 0.8667 0.097 Uiso 1 1 calc R . .
C5 C -0.0494(11) 0.8566(7) 0.9925(6) 0.082(2) Uani 1 1 d . . .
H5 H -0.1201 0.9001 0.9888 0.099 Uiso 1 1 calc R . .
C6 C 0.0703(10) 0.8856(5) 1.0692(5) 0.0634(17) Uani 1 1 d . . .
H6 H 0.0780 0.9471 1.1180 0.076 Uiso 1 1 calc R . .
C7 C 0.1812(10) 0.8236(5) 1.0748(4) 0.0592(16) Uani 1 1 d . . .
H7 H 0.2642 0.8434 1.1268 0.071 Uiso 1 1 calc R . .
C8 C 0.1664(9) 0.7321(4) 1.0020(4) 0.0525(14) Uani 1 1 d . A .
C9 C 0.2343(8) 0.4801(4) 0.8700(4) 0.0483(13) Uani 1 1 d . . .
H9 H 0.1716 0.4427 0.9063 0.058 Uiso 1 1 calc R . .
C10 C 0.3239(7) 0.4323(4) 0.8054(4) 0.0451(12) Uani 1 1 d . . .
H10 H 0.3228 0.3635 0.7968 0.054 Uiso 1 1 calc R . .
C11 C 0.4234(6) 0.4874(4) 0.7483(4) 0.0369(10) Uani 1 1 d . . .
C12 C 0.6074(7) 0.4951(4) 0.6228(4) 0.0472(12) Uani 1 1 d . . .
C13 C 0.6118(8) 0.5987(5) 0.6419(5) 0.0600(16) Uani 1 1 d . . .
H13 H 0.6758 0.6364 0.6061 0.072 Uiso 1 1 calc R . .
C14 C 0.5218(8) 0.6469(4) 0.7136(5) 0.0607(17) Uani 1 1 d . . .
H14 H 0.5244 0.7164 0.7255 0.073 Uiso 1 1 calc R . .
C15 C 0.4288(7) 0.5919(4) 0.7672(4) 0.0422(11) Uani 1 1 d . . .
C16 C -0.1160(15) 0.5156(9) 0.8550(8) 0.147(4) Uani 1 1 d D . .
H16A H -0.1164 0.4548 0.8029 0.220 Uiso 1 1 calc R . .
H16B H -0.2168 0.5400 0.8454 0.220 Uiso 1 1 calc R . .
H16C H -0.1206 0.4986 0.9130 0.220 Uiso 1 1 calc R . .
C17 C 0.0319(15) 0.5940(9) 0.7496(7) 0.147(4) Uani 1 1 d D . .
H17A H 0.1340 0.6396 0.7365 0.220 Uiso 1 1 calc R . .
H17B H -0.0715 0.6148 0.7370 0.220 Uiso 1 1 calc R . .
H17C H 0.0214 0.5240 0.7099 0.220 Uiso 1 1 calc R . .
C18A C 0.4020(17) 0.6713(10) 1.0443(9) 0.056(2) Uiso 0.50 1 d P A 1
C18B C 0.2646(17) 0.5956(10) 1.0629(9) 0.056(2) Uiso 0.50 1 d P A 2
C19 C 0.5117(9) 0.3314(4) 0.6595(4) 0.0522(14) Uani 1 1 d . . .
H19A H 0.6122 0.3169 0.6278 0.078 Uiso 1 1 calc R . .
H19B H 0.4057 0.2873 0.6209 0.078 Uiso 1 1 calc R . .
H19C H 0.5155 0.3187 0.7194 0.078 Uiso 1 1 calc R . .
C20 C 0.7107(10) 0.4434(6) 0.5474(5) 0.0709(19) Uani 1 1 d . . .
H20A H 0.7908 0.4157 0.5751 0.106 Uiso 1 1 calc R . .
H20B H 0.7761 0.4934 0.5203 0.106 Uiso 1 1 calc R . .
H20C H 0.6312 0.3881 0.4987 0.106 Uiso 1 1 calc R . .
N1 N 0.2633(12) 0.6546(4) 0.9908(4) 0.087(2) Uani 1 1 d . . .
N2 N 0.5141(5) 0.4425(3) 0.6759(3) 0.0400(9) Uani 1 1 d . . .
O14 O -0.2785(5) 0.0224(3) 0.2706(3) 0.0479(9) Uani 1 1 d . . .
C21 C -0.2380(8) 0.0833(5) 0.2075(5) 0.0576(15) Uani 1 1 d . . .
H21A H -0.1320 0.0718 0.1786 0.069 Uiso 1 1 calc R . .
H21B H -0.2140 0.1563 0.2441 0.069 Uiso 1 1 calc R . .
C22 C -0.3802(11) 0.0585(7) 0.1325(5) 0.082(2) Uani 1 1 d . . .
H22A H -0.4072 -0.0142 0.0971 0.123 Uiso 1 1 calc R . .
H22B H -0.3435 0.0986 0.0908 0.123 Uiso 1 1 calc R . .
H22C H -0.4831 0.0748 0.1604 0.123 Uiso 1 1 calc R . .
O1W O 1.2122(6) 0.1747(3) 0.7650(3) 0.0557(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O1 Al1 O1 180.0 2_556 .
O1 Al1 O2 95.21(12) 2_556 .
O1 Al1 O2 84.79(12) . .
O1 Al1 O2 84.79(12) 2_556 2_556
O1 Al1 O2 95.21(12) . 2_556
O2 Al1 O2 180.000(1) . 2_556
O1 Al1 O3 94.98(12) 2_556 .
O1 Al1 O3 85.02(12) . .
O2 Al1 O3 95.44(13) . .
O2 Al1 O3 84.56(13) 2_556 .
O1 Al1 O3 85.02(12) 2_556 2_556
O1 Al1 O3 94.98(12) . 2_556
O2 Al1 O3 84.56(13) . 2_556
O2 Al1 O3 95.44(13) 2_556 2_556
O3 Al1 O3 180.00(16) . 2_556
O8 Mo1 O7 106.19(16) . .
O8 Mo1 O6 98.56(14) . .
O7 Mo1 O6 102.64(15) . .
O8 Mo1 O4 98.60(15) . 2_556
O7 Mo1 O4 94.76(14) . 2_556
O6 Mo1 O4 151.01(12) . 2_556
O8 Mo1 O3 93.63(14) . .
O7 Mo1 O3 157.86(13) . .
O6 Mo1 O3 83.61(12) . .
O4 Mo1 O3 72.15(11) 2_556 .
O8 Mo1 O1 160.23(13) . .
O7 Mo1 O1 93.27(13) . .
O6 Mo1 O1 73.19(11) . .
O4 Mo1 O1 82.93(11) 2_556 .
O3 Mo1 O1 67.93(10) . .
O10 Mo2 O11 106.09(18) . .
O10 Mo2 O5 101.46(16) . .
O11 Mo2 O5 98.62(16) . .
O10 Mo2 O4 95.51(16) . .
O11 Mo2 O4 100.22(15) . .
O5 Mo2 O4 149.98(13) . .
O10 Mo2 O2 95.69(15) . .
O11 Mo2 O2 157.85(15) . .
O5 Mo2 O2 72.62(11) . .
O4 Mo2 O2 81.27(11) . .
O10 Mo2 O3 158.70(15) . 2_556
O11 Mo2 O3 92.65(15) . 2_556
O5 Mo2 O3 85.23(12) . 2_556
O4 Mo2 O3 70.79(11) . 2_556
O2 Mo2 O3 66.77(10) . 2_556
O9 Mo3 O12 106.58(19) . .
O9 Mo3 O6 97.06(15) . .
O12 Mo3 O6 99.52(16) . .
O9 Mo3 O5 100.93(16) . .
O12 Mo3 O5 97.24(16) . .
O6 Mo3 O5 150.73(13) . .
O9 Mo3 O2 93.81(15) . .
O12 Mo3 O2 158.84(15) . .
O6 Mo3 O2 83.17(12) . .
O5 Mo3 O2 72.82(11) . .
O9 Mo3 O1 158.75(14) . .
O12 Mo3 O1 93.51(15) . .
O6 Mo3 O1 72.31(11) . .
O5 Mo3 O1 82.89(12) . .
O2 Mo3 O1 67.12(10) . .
Al1 O1 Mo1 102.94(12) . .
Al1 O1 Mo3 103.58(12) . .
Mo1 O1 Mo3 90.23(10) . .
Al1 O1 H1 110(4) . .
Mo1 O1 H1 123(4) . .
Mo3 O1 H1 123(4) . .
Al1 O2 Mo3 104.47(12) . .
Al1 O2 Mo2 104.55(12) . .
Mo3 O2 Mo2 91.20(10) . .
Al1 O2 H2 120(4) . .
Mo3 O2 H2 121(4) . .
Mo2 O2 H2 111(4) . .
Al1 O3 Mo1 104.10(12) . .
Al1 O3 Mo2 104.06(12) . 2_556
Mo1 O3 Mo2 94.74(10) . 2_556
Al1 O3 H3 125(4) . .
Mo1 O3 H3 106(4) . .
Mo2 O3 H3 118(4) 2_556 .
Mo1 O4 Mo2 117.01(15) 2_556 .
Mo2 O5 Mo3 118.31(15) . .
Mo1 O6 Mo3 118.93(15) . .
C15 O13 C1 122.2(4) . .
O13 C1 C2 107.0(5) . .
O13 C1 N1 105.5(5) . .
C2 C1 N1 103.9(5) . .
O13 C1 C9 110.9(4) . .
C2 C1 C9 114.0(4) . .
N1 C1 C9 114.8(5) . .
C1 C2 C3 105.5(5) . .
C1 C2 C16 121.2(7) . .
C3 C2 C16 111.4(6) . .
C1 C2 C17 111.8(6) . .
C3 C2 C17 111.1(7) . .
C16 C2 C17 95.8(6) . .
C4 C3 C8 122.1(6) . .
C4 C3 C2 130.9(6) . .
C8 C3 C2 107.0(6) . .
C3 C4 C5 117.2(7) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C6 C5 C4 121.8(8) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 120.2(6) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.0(6) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C3 119.7(6) . .
C7 C8 N1 130.0(6) . .
C3 C8 N1 110.2(5) . .
C10 C9 C1 124.9(5) . .
C10 C9 H9 117.5 . .
C1 C9 H9 117.5 . .
C9 C10 C11 119.3(5) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
N2 C11 C15 118.3(5) . .
N2 C11 C10 123.4(4) . .
C15 C11 C10 118.3(5) . .
N2 C12 C13 118.5(5) . .
N2 C12 C20 120.7(5) . .
C13 C12 C20 120.8(6) . .
C12 C13 C14 120.6(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.9(5) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O13 C15 C14 117.9(5) . .
O13 C15 C11 122.2(5) . .
C14 C15 C11 119.8(5) . .
C2 C16 H16A 109.5 . .
C2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2 C17 H17A 109.5 . .
C2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C12 C20 H20A 109.5 . .
C12 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C12 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18A N1 C8 121.5(8) . .
C18A N1 C1 126.4(9) . .
C8 N1 C1 105.6(5) . .
C18A N1 C18B 59.5(8) . .
C8 N1 C18B 122.0(7) . .
C1 N1 C18B 116.0(6) . .
C12 N2 C11 122.9(4) . .
C12 N2 C19 119.9(5) . .
C11 N2 C19 117.2(5) . .
O14 C21 C22 113.2(6) . .
O14 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
O14 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.891(3) 2_556
Al1 O1 1.891(3) .
Al1 O2 1.902(3) .
Al1 O2 1.902(3) 2_556
Al1 O3 1.905(3) .
Al1 O3 1.905(3) 2_556
Mo1 O8 1.692(3) .
Mo1 O7 1.719(3) .
Mo1 O6 1.894(3) .
Mo1 O4 1.986(3) 2_556
Mo1 O3 2.274(3) .
Mo1 O1 2.317(3) .
Mo2 O10 1.700(3) .
Mo2 O11 1.704(3) .
Mo2 O5 1.909(3) .
Mo2 O4 1.989(3) .
Mo2 O2 2.322(3) .
Mo2 O3 2.333(3) 2_556
Mo3 O9 1.700(3) .
Mo3 O12 1.713(3) .
Mo3 O6 1.929(3) .
Mo3 O5 1.934(3) .
Mo3 O2 2.296(3) .
Mo3 O1 2.330(3) .
O1 H1 0.87(2) .
O2 H2 0.88(2) .
O3 Mo2 2.333(3) 2_556
O3 H3 0.89(2) .
O4 Mo1 1.986(3) 2_556
O13 C15 1.334(6) .
O13 C1 1.455(6) .
C1 C2 1.473(9) .
C1 N1 1.484(7) .
C1 C9 1.492(7) .
C2 C3 1.488(8) .
C2 C16 1.524(13) .
C2 C17 1.638(11) .
C3 C4 1.353(10) .
C3 C8 1.396(9) .
C4 C5 1.411(10) .
C4 H4 0.9300 .
C5 C6 1.358(11) .
C5 H5 0.9300 .
C6 C7 1.388(9) .
C6 H6 0.9300 .
C7 C8 1.379(8) .
C7 H7 0.9300 .
C8 N1 1.441(9) .
C9 C10 1.314(8) .
C9 H9 0.9300 .
C10 C11 1.435(7) .
C10 H10 0.9300 .
C11 N2 1.376(6) .
C11 C15 1.392(6) .
C12 N2 1.347(7) .
C12 C13 1.381(8) .
C12 C20 1.505(8) .
C13 C14 1.383(8) .
C13 H13 0.9300 .
C14 C15 1.372(8) .
C14 H14 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18A N1 1.268(14) .
C18B N1 1.541(14) .
C19 N2 1.494(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O14 C21 1.440(7) .
C21 C22 1.464(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
