#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509570
loop_
_publ_author_name
'Meng, Jing-Xin'
'Lu, Ying'
'Li, Yang-Guang'
'Fu, Hai'
'Wang, En-Bo'
_publ_section_title
;
 Base-Directed Self-Assembly of Octamolybdate-Based Frameworks Decorated
 by Flexible N-Containing Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4116
_journal_paper_doi               10.1021/cg900352e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C42 H50 Mo8 N12 O28'
_chemical_formula_weight         1938.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.03(3)
_cell_angle_beta                 96.54(3)
_cell_angle_gamma                103.21(3)
_cell_formula_units_Z            1
_cell_length_a                   10.799(2)
_cell_length_b                   12.472(3)
_cell_length_c                   12.879(3)
_cell_measurement_reflns_used    13795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     1485.9(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13795
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.360
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+9.0267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4975
_reflns_number_total             6538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900352esup8.cif
_cod_data_source_block           269a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1485.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509570
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
Mo1 Mo 0.49024(6) 0.28531(6) 0.05136(5) 0.01498(15) Uani 1 1 d .
Mo2 Mo 0.60908(6) 0.29688(6) 0.29953(5) 0.01453(15) Uani 1 1 d .
Mo3 Mo 0.66888(6) -0.02340(6) 0.17763(5) 0.01452(15) Uani 1 1 d .
Mo4 Mo 0.39375(5) 0.02067(5) 0.09187(5) 0.01286(15) Uani 1 1 d .
O1 O 0.7619(5) 0.3379(5) 0.3840(5) 0.0222(11) Uani 1 1 d .
O2 O 0.5746(5) 0.3271(5) -0.0379(5) 0.0218(11) Uani 1 1 d .
O3 O 0.6446(5) 0.3161(5) 0.1679(4) 0.0179(10) Uani 1 1 d .
O4 O 0.8290(5) 0.0529(5) 0.2531(5) 0.0240(12) Uani 1 1 d .
O5 O 0.5865(5) 0.1077(4) 0.2113(4) 0.0146(10) Uani 1 1 d .
O6 O 0.7290(5) 0.0347(5) 0.0361(4) 0.0185(10) Uani 1 1 d .
O7 O 0.3240(5) 0.1775(5) -0.0583(4) 0.0162(10) Uani 1 1 d .
O8 O 0.5538(5) 0.4219(5) 0.3663(5) 0.0223(11) Uani 1 1 d .
O9 O 0.4368(5) 0.4069(5) 0.1293(5) 0.0218(11) Uani 1 1 d .
O10 O 0.4137(5) 0.1936(5) 0.1620(4) 0.0156(10) Uani 1 1 d .
O11 O 0.5999(5) -0.0812(5) 0.2647(5) 0.0224(11) Uani 1 1 d .
O12 O 0.5078(4) 0.0928(4) -0.0299(4) 0.0133(9) Uani 1 1 d .
O13 O 0.3137(5) -0.0296(5) 0.1771(4) 0.0174(10) Uani 1 1 d .
C1 C 0.1721(8) 0.3417(8) 0.5915(7) 0.0251(17) Uani 1 1 d .
H1A H 0.2230 0.4073 0.5832 0.030 Uiso 1 1 calc R
C2 C 0.4703(7) 0.3129(7) 0.5027(6) 0.0212(15) Uani 1 1 d .
H2A H 0.4719 0.3926 0.5160 0.025 Uiso 1 1 calc R
C3 C 0.2330(7) 0.2815(7) 0.6428(6) 0.0173(14) Uani 1 1 d .
C4 C 0.4412(7) 0.1416(7) 0.5226(6) 0.0174(14) Uani 1 1 d .
H4A H 0.4203 0.0838 0.5506 0.021 Uiso 1 1 calc R
C5 C 0.3794(6) 0.3190(7) 0.6767(6) 0.0166(14) Uani 1 1 d .
H5A H 0.4151 0.4088 0.7124 0.020 Uiso 1 1 calc R
H5B H 0.4068 0.2929 0.7342 0.020 Uiso 1 1 calc R
C6 C 0.4887(6) 0.1272(6) 0.4261(6) 0.0134(13) Uani 1 1 d .
H6A H 0.5064 0.0561 0.3756 0.016 Uiso 1 1 calc R
C7 C -0.2827(8) 0.4017(10) 0.7574(8) 0.039(2) Uani 1 1 d .
H7A H -0.2948 0.4791 0.7973 0.047 Uiso 1 1 calc R
C8 C 0.1574(8) 0.1862(8) 0.6546(8) 0.0291(19) Uani 1 1 d .
H8A H 0.1974 0.1454 0.6875 0.035 Uiso 1 1 calc R
C9 C -0.1858(7) 0.1702(8) 0.5315(7) 0.0273(18) Uani 1 1 d .
H9A H -0.2120 0.1844 0.4651 0.033 Uiso 1 1 calc R
H9B H -0.2233 0.0824 0.5077 0.033 Uiso 1 1 calc R
C10 C -0.2386(8) 0.3625(8) 0.6607(8) 0.0281(18) Uani 1 1 d .
H10A H -0.2148 0.4069 0.6197 0.034 Uiso 1 1 calc R
C11 C 0.0359(8) 0.3035(9) 0.5529(8) 0.0284(18) Uani 1 1 d .
H11A H -0.0043 0.3426 0.5181 0.034 Uiso 1 1 calc R
C12 C -0.2773(7) 0.2127(9) 0.7102(7) 0.0300(19) Uani 1 1 d .
H12A H -0.2851 0.1371 0.7108 0.036 Uiso 1 1 calc R
C13 C 0.0212(8) 0.1480(8) 0.6186(8) 0.0275(18) Uani 1 1 d .
H13A H -0.0293 0.0838 0.6291 0.033 Uiso 1 1 calc R
C14 C -0.0380(7) 0.2068(7) 0.5672(7) 0.0203(15) Uani 1 1 d .
C15 C 0.1303(10) 0.2949(11) 0.2825(9) 0.044(3) Uani 1 1 d .
H15A H 0.1583 0.3053 0.3581 0.052 Uiso 1 1 calc R
C16 C 0.1235(8) 0.2580(9) 0.1004(8) 0.036(2) Uani 1 1 d .
H16A H 0.1448 0.2388 0.0280 0.043 Uiso 1 1 calc R
C17 C 0.0242(8) 0.3909(8) -0.0659(7) 0.0279(17) Uani 1 1 d .
H17A H 0.0416 0.3173 -0.1103 0.033 Uiso 1 1 calc R
C18 C 0.0178(9) 0.3068(11) 0.2396(9) 0.041(2) Uani 1 1 d .
H18A H -0.0462 0.3275 0.2800 0.050 Uiso 1 1 calc R
C19 C -0.0896(7) 0.2888(9) 0.0453(8) 0.0285(18) Uani 1 1 d .
H19A H -0.1647 0.2950 0.0796 0.034 Uiso 1 1 calc R
H19B H -0.1170 0.2122 -0.0284 0.034 Uiso 1 1 calc R
C20 C -0.0679(8) 0.5092(9) 0.0869(8) 0.0304(19) Uani 1 1 d .
H20A H -0.1126 0.5166 0.1459 0.036 Uiso 1 1 calc R
C21 C -0.0454(7) 0.3973(8) 0.0203(7) 0.0222(16) Uani 1 1 d .
N1 N 0.4303(5) 0.2611(6) 0.5709(5) 0.0173(12) Uani 1 1 d .
N2 N 0.5068(6) 0.2345(6) 0.4143(5) 0.0156(12) Uani 1 1 d .
N3 N -0.2343(6) 0.2442(6) 0.6315(5) 0.0204(13) Uani 1 1 d .
N4 N -0.3075(7) 0.3080(10) 0.7884(7) 0.044(2) Uani 1 1 d .
N5 N 0.1969(7) 0.2645(7) 0.1943(7) 0.0301(16) Uani 1 1 d .
N6 N 0.0150(6) 0.2833(6) 0.1270(6) 0.0235(14) Uani 1 1 d .
OW1 O -0.0223(12) 0.0405(15) -0.1448(15) 0.072(5) Uani 0.50 1 d PU
OW2 O -0.150(3) -0.072(3) 0.661(3) 0.161(13) Uani 0.50 1 d PU
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'
Mo Mo -1.6832 0.6857 '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'
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
O9 Mo1 O2 105.9(3) . .
O9 Mo1 O7 96.8(2) . .
O2 Mo1 O7 101.3(2) . .
O9 Mo1 O3 100.7(2) . .
O2 Mo1 O3 96.3(2) . .
O7 Mo1 O3 150.8(2) . .
O9 Mo1 O12 160.3(2) . .
O2 Mo1 O12 93.0(2) . .
O7 Mo1 O12 73.57(19) . .
O3 Mo1 O12 82.37(19) . .
O9 Mo1 O10 89.0(2) . .
O2 Mo1 O10 163.9(2) . .
O7 Mo1 O10 82.57(19) . .
O3 Mo1 O10 74.52(19) . .
O12 Mo1 O10 72.93(17) . .
O1 Mo2 O8 105.1(3) . .
O1 Mo2 O3 102.6(2) . .
O8 Mo2 O3 99.6(2) . .
O1 Mo2 O5 95.7(2) . .
O8 Mo2 O5 153.6(2) . .
O3 Mo2 O5 91.3(2) . .
O1 Mo2 N2 94.4(2) . .
O8 Mo2 N2 82.2(2) . .
O3 Mo2 N2 161.7(2) . .
O5 Mo2 N2 80.2(2) . .
O1 Mo2 O10 165.2(2) . .
O8 Mo2 O10 89.6(2) . .
O3 Mo2 O10 76.02(19) . .
O5 Mo2 O10 69.74(18) . .
N2 Mo2 O10 85.83(19) . .
O4 Mo3 O11 104.4(3) . .
O4 Mo3 O7 103.1(2) . 2_655
O11 Mo3 O7 97.1(2) . 2_655
O4 Mo3 O5 104.7(2) . .
O11 Mo3 O5 96.7(2) . .
O7 Mo3 O5 144.6(2) 2_655 .
O4 Mo3 O12 156.1(2) . 2_655
O11 Mo3 O12 99.5(2) . 2_655
O7 Mo3 O12 73.89(19) 2_655 2_655
O5 Mo3 O12 71.77(19) . 2_655
O4 Mo3 O6 85.2(2) . .
O11 Mo3 O6 170.4(2) . .
O7 Mo3 O6 79.0(2) 2_655 .
O5 Mo3 O6 82.01(19) . .
O12 Mo3 O6 70.97(17) 2_655 .
O13 Mo4 O6 103.0(2) . 2_655
O13 Mo4 O10 104.1(2) . .
O6 Mo4 O10 100.9(2) 2_655 .
O13 Mo4 O12 104.2(2) . 2_655
O6 Mo4 O12 98.8(2) 2_655 2_655
O10 Mo4 O12 140.5(2) . 2_655
O13 Mo4 O5 97.5(2) . .
O6 Mo4 O5 159.4(2) 2_655 .
O10 Mo4 O5 75.5(2) . .
O12 Mo4 O5 73.99(19) 2_655 .
O13 Mo4 O12 179.9(2) . .
O6 Mo4 O12 77.0(2) 2_655 .
O10 Mo4 O12 75.76(18) . .
O12 Mo4 O12 76.0(2) 2_655 .
O5 Mo4 O12 82.53(17) . .
Mo2 O3 Mo1 115.1(2) . .
Mo3 O5 Mo2 147.1(3) . .
Mo3 O5 Mo4 106.2(2) . .
Mo2 O5 Mo4 106.2(2) . .
Mo4 O6 Mo3 115.9(2) 2_655 .
Mo3 O7 Mo1 114.4(2) 2_655 .
Mo4 O10 Mo2 108.3(2) . .
Mo4 O10 Mo1 113.1(2) . .
Mo2 O10 Mo1 90.06(18) . .
Mo4 O12 Mo1 151.5(2) 2_655 .
Mo4 O12 Mo3 104.3(2) 2_655 2_655
Mo1 O12 Mo3 92.23(17) . 2_655
Mo4 O12 Mo4 104.0(2) 2_655 .
Mo1 O12 Mo4 96.98(16) . .
Mo3 O12 Mo4 95.96(17) 2_655 .
C11 C1 C3 120.5(8) . .
C11 C1 H1A 119.8 . .
C3 C1 H1A 119.8 . .
N2 C2 N1 110.4(7) . .
N2 C2 H2A 124.8 . .
N1 C2 H2A 124.8 . .
C8 C3 C1 119.0(7) . .
C8 C3 C5 121.5(7) . .
C1 C3 C5 119.4(7) . .
C6 C4 N1 105.4(6) . .
C6 C4 H4A 127.3 . .
N1 C4 H4A 127.3 . .
N1 C5 C3 110.1(6) . .
N1 C5 H5A 109.7 . .
C3 C5 H5A 109.7 . .
N1 C5 H5B 109.7 . .
C3 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C4 C6 N2 109.6(6) . .
C4 C6 H6A 125.2 . .
N2 C6 H6A 125.2 . .
C10 C7 N4 107.6(9) . .
C10 C7 H7A 126.2 . .
N4 C7 H7A 126.2 . .
C3 C8 C13 121.5(8) . .
C3 C8 H8A 119.3 . .
C13 C8 H8A 119.3 . .
N3 C9 C14 109.4(6) . .
N3 C9 H9A 109.8 . .
C14 C9 H9A 109.8 . .
N3 C9 H9B 109.8 . .
C14 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
C7 C10 N3 107.6(9) . .
C7 C10 H10A 126.2 . .
N3 C10 H10A 126.2 . .
C14 C11 C1 119.0(7) . .
C14 C11 H11A 120.5 . .
C1 C11 H11A 120.5 . .
N3 C12 N4 108.2(9) . .
N3 C12 H12A 125.9 . .
N4 C12 H12A 125.9 . .
C14 C13 C8 119.2(7) . .
C14 C13 H13A 120.4 . .
C8 C13 H13A 120.4 . .
C11 C14 C13 120.9(7) . .
C11 C14 C9 119.0(7) . .
C13 C14 C9 120.1(7) . .
C18 C15 N5 107.7(8) . .
C18 C15 H15A 126.2 . .
N5 C15 H15A 126.2 . .
N6 C16 N5 108.8(8) . .
N6 C16 H16A 125.6 . .
N5 C16 H16A 125.6 . .
C20 C17 C21 121.7(8) 2_565 .
C20 C17 H17A 119.1 2_565 .
C21 C17 H17A 119.1 . .
C15 C18 N6 107.1(8) . .
C15 C18 H18A 126.4 . .
N6 C18 H18A 126.4 . .
N6 C19 C21 112.6(6) . .
N6 C19 H19A 109.1 . .
C21 C19 H19A 109.1 . .
N6 C19 H19B 109.1 . .
C21 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C17 C20 C21 120.4(7) 2_565 .
C17 C20 H20A 119.8 2_565 .
C21 C20 H20A 119.8 . .
C20 C21 C17 117.9(7) . .
C20 C21 C19 120.5(7) . .
C17 C21 C19 121.5(8) . .
C2 N1 C4 108.0(6) . .
C2 N1 C5 126.3(6) . .
C4 N1 C5 125.7(6) . .
C2 N2 C6 106.6(6) . .
C2 N2 Mo2 120.8(5) . .
C6 N2 Mo2 131.7(4) . .
C12 N3 C10 108.2(7) . .
C12 N3 C9 127.5(8) . .
C10 N3 C9 124.3(7) . .
C12 N4 C7 108.4(7) . .
C16 N5 C15 107.2(7) . .
C16 N6 C18 109.2(8) . .
C16 N6 C19 124.5(7) . .
C18 N6 C19 126.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.698(5) .
Mo1 O2 1.718(5) .
Mo1 O7 1.934(5) .
Mo1 O3 1.957(5) .
Mo1 O12 2.241(5) .
Mo1 O10 2.289(5) .
Mo2 O1 1.704(5) .
Mo2 O8 1.713(5) .
Mo2 O3 1.878(5) .
Mo2 O5 2.080(5) .
Mo2 N2 2.228(6) .
Mo2 O10 2.285(5) .
Mo3 O4 1.710(5) .
Mo3 O11 1.721(5) .
Mo3 O7 1.912(5) 2_655
Mo3 O5 1.950(5) .
Mo3 O12 2.244(5) 2_655
Mo3 O6 2.333(5) .
Mo4 O13 1.702(5) .
Mo4 O6 1.753(5) 2_655
Mo4 O10 1.900(5) .
Mo4 O12 1.922(5) 2_655
Mo4 O5 2.169(5) .
Mo4 O12 2.432(5) .
O6 Mo4 1.753(5) 2_655
O7 Mo3 1.912(5) 2_655
O12 Mo4 1.922(5) 2_655
O12 Mo3 2.244(5) 2_655
C1 C11 1.397(11) .
C1 C3 1.406(11) .
C1 H1A 0.9300 .
C2 N2 1.321(9) .
C2 N1 1.346(10) .
C2 H2A 0.9300 .
C3 C8 1.356(11) .
C3 C5 1.498(9) .
C4 C6 1.356(9) .
C4 N1 1.391(9) .
C4 H4A 0.9300 .
C5 N1 1.483(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N2 1.382(9) .
C6 H6A 0.9300 .
C7 C10 1.320(12) .
C7 N4 1.368(14) .
C7 H7A 0.9300 .
C8 C13 1.395(11) .
C8 H8A 0.9300 .
C9 N3 1.467(10) .
C9 C14 1.513(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N3 1.374(11) .
C10 H10A 0.9300 .
C11 C14 1.381(12) .
C11 H11A 0.9300 .
C12 N3 1.326(10) .
C12 N4 1.331(13) .
C12 H12A 0.9300 .
C13 C14 1.384(11) .
C13 H13A 0.9300 .
C15 C18 1.343(13) .
C15 N5 1.377(12) .
C15 H15A 0.9300 .
C16 N6 1.326(10) .
C16 N5 1.328(12) .
C16 H16A 0.9300 .
C17 C20 1.375(12) 2_565
C17 C21 1.396(11) .
C17 H17A 0.9300 .
C18 N6 1.347(11) .
C18 H18A 0.9300 .
C19 N6 1.488(10) .
C19 C21 1.507(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C17 1.375(12) 2_565
C20 C21 1.390(12) .
C20 H20A 0.9300 .
