#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509568.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_4509568
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 H47 Cu3 Mo8 N12 O28'
_chemical_formula_weight         2126.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.486(5)
_cell_length_b                   13.712(3)
_cell_length_c                   20.241(4)
_cell_measurement_reflns_used    27900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     5990(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27900
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.536
_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    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0519
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                4542
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900352esup6.cif
_cod_data_source_block           94a
_cod_original_cell_volume        5990(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.0000 0.0000 0.5000 0.0651(6) Uani 1 2 d S
Cu2 Cu 0.20381(7) 0.24670(9) 0.28568(8) 0.0478(3) Uani 1 1 d .
Mo1 Mo -0.05750(3) 0.46151(5) 0.02356(4) 0.02443(18) Uani 1 1 d .
Mo2 Mo 0.12158(3) 0.62083(5) 0.15847(4) 0.0294(2) Uani 1 1 d .
Mo3 Mo 0.08307(3) 0.39213(5) 0.13102(4) 0.0288(2) Uani 1 1 d .
Mo4 Mo 0.01957(3) 0.31077(5) -0.04829(4) 0.0288(2) Uani 1 1 d .
O1 O -0.0716(3) 0.4649(4) 0.0982(3) 0.0321(13) Uani 1 1 d .
O2 O 0.0286(2) 0.5356(4) 0.0719(3) 0.0245(11) Uani 1 1 d .
O3 O 0.1020(3) 0.6188(5) 0.2290(4) 0.0437(16) Uani 1 1 d .
O4 O 0.0001(3) 0.3513(4) 0.0509(3) 0.0274(12) Uani 1 1 d .
O5 O 0.0353(3) 0.3152(5) -0.1221(4) 0.0393(15) Uani 1 1 d .
O6 O 0.0656(3) 0.7217(4) 0.0973(3) 0.0320(13) Uani 1 1 d .
O7 O 0.1906(3) 0.6787(5) 0.1959(4) 0.0392(15) Uani 1 1 d .
O8 O 0.0652(3) 0.3970(5) 0.2036(4) 0.0450(17) Uani 1 1 d .
O9 O 0.1252(3) 0.2890(5) 0.1450(4) 0.0428(16) Uani 1 1 d .
O10 O -0.1207(3) 0.4004(4) -0.0455(3) 0.0314(13) Uani 1 1 d .
O11 O -0.0823(3) 0.5923(4) -0.0161(4) 0.0331(14) Uani 1 1 d .
O12 O 0.0498(3) 0.2040(5) -0.0047(4) 0.0428(16) Uani 1 1 d .
O13 O 0.1467(3) 0.4878(4) 0.1623(3) 0.0314(13) Uani 1 1 d .
N1 N 0.0397(4) 0.0485(7) 0.4481(5) 0.051(2) Uani 1 1 d .
C1 C 0.0517(6) -0.0024(9) 0.3984(8) 0.066(4) Uani 1 1 d .
H1A H 0.0414 -0.0674 0.3854 0.079 Uiso 1 1 calc R
C2 C 0.0807(7) 0.0558(9) 0.3712(9) 0.075(4) Uani 1 1 d .
H2A H 0.0937 0.0390 0.3363 0.090 Uiso 1 1 calc R
N2 N 0.0872(5) 0.1450(7) 0.4053(6) 0.055(2) Uani 1 1 d .
C3 C 0.0624(5) 0.1377(9) 0.4511(7) 0.056(3) Uani 1 1 d .
H3A H 0.0610 0.1880 0.4811 0.068 Uiso 1 1 calc R
C4 C 0.1185(6) 0.2292(8) 0.3948(8) 0.059(3) Uani 1 1 d .
H4A H 0.0969 0.2876 0.3966 0.071 Uiso 1 1 calc R
H4B H 0.1150 0.2255 0.3451 0.071 Uiso 1 1 calc R
C5 C 0.1867(6) 0.2401(8) 0.4514(7) 0.050(3) Uani 1 1 d .
C6 C 0.2266(6) 0.1588(8) 0.4727(7) 0.055(3) Uani 1 1 d .
H6A H 0.2111 0.0969 0.4548 0.066 Uiso 1 1 calc R
C7 C 0.2114(6) 0.3281(8) 0.4800(7) 0.052(3) Uani 1 1 d .
H7A H 0.1854 0.3821 0.4671 0.062 Uiso 1 1 calc R
N3 N 0.1721(4) 0.1178(6) 0.2584(4) 0.0415(19) Uani 1 1 d .
C8 C 0.1145(5) 0.0842(8) 0.2087(6) 0.051(3) Uani 1 1 d .
H8A H 0.0814 0.1220 0.1753 0.062 Uiso 1 1 calc R
C9 C 0.1143(6) -0.0144(9) 0.2169(7) 0.061(3) Uani 1 1 d .
H9A H 0.0811 -0.0563 0.1908 0.073 Uiso 1 1 calc R
N4 N 0.1715(4) -0.0396(6) 0.2700(4) 0.0407(18) Uani 1 1 d .
C10 C 0.2038(5) 0.0416(7) 0.2929(5) 0.041(2) Uani 1 1 d .
H10A H 0.2450 0.0439 0.3298 0.050 Uiso 1 1 calc R
C11 C 0.1927(6) -0.1367(7) 0.3008(6) 0.046(2) Uani 1 1 d .
H11A H 0.2280 -0.1549 0.2938 0.055 Uiso 1 1 calc R
H11B H 0.1599 -0.1837 0.2744 0.055 Uiso 1 1 calc R
N5 N 0.2398(4) 0.3655(6) 0.3286(4) 0.0392(19) Uani 1 1 d .
C12 C 0.2143(5) 0.4513(7) 0.3321(5) 0.039(2) Uani 1 1 d .
H12A H 0.1718 0.4617 0.3106 0.046 Uiso 1 1 calc R
N6 N 0.2553(4) 0.5178(6) 0.3685(4) 0.0424(19) Uani 1 1 d .
C13 C 0.3117(5) 0.4768(9) 0.3934(6) 0.050(3) Uani 1 1 d .
H13A H 0.3497 0.5074 0.4215 0.060 Uiso 1 1 calc R
C14 C 0.3032(5) 0.3845(9) 0.3705(5) 0.056(3) Uani 1 1 d .
H14A H 0.3347 0.3394 0.3808 0.067 Uiso 1 1 calc R
C15 C 0.2443(5) 0.6186(7) 0.3851(5) 0.043(2) Uani 1 1 d .
H15A H 0.2013 0.6359 0.3526 0.051 Uiso 1 1 calc R
H15B H 0.2701 0.6631 0.3748 0.051 Uiso 1 1 calc R
C16 C 0.2585(4) 0.6289(6) 0.4661(5) 0.0299(18) Uani 1 1 d .
C17 C 0.2147(4) 0.6047(7) 0.4884(6) 0.037(2) Uani 1 1 d .
H17A H 0.1754 0.5842 0.4533 0.045 Uiso 1 1 calc R
C18 C 0.2302(4) 0.6113(7) 0.5640(6) 0.040(2) Uani 1 1 d .
H18A H 0.2003 0.5974 0.5787 0.048 Uiso 1 1 calc R
C19 C 0.2891(5) 0.6382(6) 0.6176(5) 0.036(2) Uani 1 1 d .
C20 C 0.3325(4) 0.6625(7) 0.5938(5) 0.039(2) Uani 1 1 d .
H20A H 0.3722 0.6817 0.6289 0.046 Uiso 1 1 calc R
C21 C 0.3172(4) 0.6584(7) 0.5192(6) 0.039(2) Uani 1 1 d .
H21A H 0.3465 0.6755 0.5042 0.047 Uiso 1 1 calc R
OW1 O 0.0000 0.5416(8) 0.2500 0.056(3) Uani 1 2 d S
OW2 O 0.0000 0.1860(13) -0.2500 0.145(8) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 180.0(4) 5_556 .
N5 Cu2 N3 170.5(3) . .
O1 Mo1 O10 104.6(3) . .
O1 Mo1 O11 100.8(3) . .
O10 Mo1 O11 97.3(3) . .
O1 Mo1 O4 101.0(3) . .
O10 Mo1 O4 96.0(3) . .
O11 Mo1 O4 150.6(2) . .
O1 Mo1 O2 98.7(2) . .
O10 Mo1 O2 156.7(2) . .
O11 Mo1 O2 78.2(2) . .
O4 Mo1 O2 79.2(2) . .
O1 Mo1 O2 174.3(2) . 5_565
O10 Mo1 O2 81.1(2) . 5_565
O11 Mo1 O2 78.5(2) . 5_565
O4 Mo1 O2 77.8(2) . 5_565
O2 Mo1 O2 75.6(2) . 5_565
O7 Mo2 O3 104.4(3) . .
O7 Mo2 O13 101.3(3) . .
O3 Mo2 O13 99.3(3) . .
O7 Mo2 O6 102.0(3) . .
O3 Mo2 O6 98.9(3) . .
O13 Mo2 O6 145.7(2) . .
O7 Mo2 O10 92.5(3) . 5_565
O3 Mo2 O10 163.0(3) . 5_565
O13 Mo2 O10 76.8(2) . 5_565
O6 Mo2 O10 77.4(2) . 5_565
O7 Mo2 O2 162.2(3) . .
O3 Mo2 O2 93.3(3) . .
O13 Mo2 O2 75.2(2) . .
O6 Mo2 O2 75.0(2) . .
O10 Mo2 O2 69.72(19) 5_565 .
O9 Mo3 O8 105.7(3) . .
O9 Mo3 O13 100.4(3) . .
O8 Mo3 O13 100.8(3) . .
O9 Mo3 O4 102.0(3) . .
O8 Mo3 O4 97.7(3) . .
O13 Mo3 O4 145.7(2) . .
O9 Mo3 O11 87.7(3) . 5_565
O8 Mo3 O11 164.7(3) . 5_565
O13 Mo3 O11 83.6(2) . 5_565
O4 Mo3 O11 71.8(2) . 5_565
O9 Mo3 O2 159.0(3) . .
O8 Mo3 O2 95.2(3) . .
O13 Mo3 O2 76.8(2) . .
O4 Mo3 O2 72.9(2) . .
O11 Mo3 O2 71.36(19) 5_565 .
O12 Mo4 O5 105.2(3) . .
O12 Mo4 O6 99.9(3) . 5_565
O5 Mo4 O6 101.4(3) . 5_565
O12 Mo4 O11 103.1(3) . 5_565
O5 Mo4 O11 97.2(3) . 5_565
O6 Mo4 O11 145.3(2) 5_565 5_565
O12 Mo4 O4 88.5(3) . .
O5 Mo4 O4 164.2(3) . .
O6 Mo4 O4 83.4(2) 5_565 .
O11 Mo4 O4 71.6(2) 5_565 .
O12 Mo4 O2 159.6(3) . 5_565
O5 Mo4 O2 95.1(3) . 5_565
O6 Mo4 O2 77.3(2) 5_565 5_565
O11 Mo4 O2 72.0(2) 5_565 5_565
O4 Mo4 O2 71.05(18) . 5_565
Mo1 O2 Mo1 104.4(2) . 5_565
Mo1 O2 Mo4 92.4(2) . 5_565
Mo1 O2 Mo4 97.76(19) 5_565 5_565
Mo1 O2 Mo3 92.0(2) . .
Mo1 O2 Mo3 96.53(19) 5_565 .
Mo4 O2 Mo3 163.5(2) 5_565 .
Mo1 O2 Mo2 163.2(3) . .
Mo1 O2 Mo2 92.42(18) 5_565 .
Mo4 O2 Mo2 85.70(17) 5_565 .
Mo3 O2 Mo2 85.55(17) . .
Mo1 O4 Mo3 109.6(3) . .
Mo1 O4 Mo4 110.6(2) . .
Mo3 O4 Mo4 102.9(2) . .
Mo4 O6 Mo2 116.2(3) 5_565 .
Mo1 O10 Mo2 116.8(3) . 5_565
Mo1 O11 Mo4 110.7(3) . 5_565
Mo1 O11 Mo3 110.6(3) . 5_565
Mo4 O11 Mo3 103.5(2) 5_565 5_565
Mo3 O13 Mo2 116.5(3) . .
C3 N1 C1 105.9(9) . .
C3 N1 Cu1 128.3(8) . .
C1 N1 Cu1 125.8(8) . .
C2 C1 N1 109.6(11) . .
C2 C1 H1A 125.2 . .
N1 C1 H1A 125.2 . .
C1 C2 N2 106.3(11) . .
C1 C2 H2A 126.9 . .
N2 C2 H2A 126.9 . .
C3 N2 C2 107.4(10) . .
C3 N2 C4 127.3(10) . .
C2 N2 C4 125.2(9) . .
N2 C3 N1 110.8(10) . .
N2 C3 H3A 124.6 . .
N1 C3 H3A 124.6 . .
N2 C4 C5 115.7(10) . .
N2 C4 H4A 108.4 . .
C5 C4 H4A 108.4 . .
N2 C4 H4B 108.4 . .
C5 C4 H4B 108.4 . .
H4A C4 H4B 107.4 . .
C7 C5 C6 118.0(11) . .
C7 C5 C4 121.4(10) . .
C6 C5 C4 120.5(11) . .
C7 C6 C5 119.3(11) 7_556 .
C7 C6 H6A 120.4 7_556 .
C5 C6 H6A 120.4 . .
C5 C7 C6 122.8(10) . 7_556
C5 C7 H7A 118.6 . .
C6 C7 H7A 118.6 7_556 .
C10 N3 C8 105.9(9) . .
C10 N3 Cu2 122.3(7) . .
C8 N3 Cu2 131.5(7) . .
C9 C8 N3 107.8(10) . .
C9 C8 H8A 126.1 . .
N3 C8 H8A 126.1 . .
N4 C9 C8 106.8(10) . .
N4 C9 H9A 126.6 . .
C8 C9 H9A 126.6 . .
C10 N4 C9 106.8(9) . .
C10 N4 C11 126.0(8) . .
C9 N4 C11 127.0(9) . .
N3 C10 N4 112.7(9) . .
N3 C10 H10A 123.7 . .
N4 C10 H10A 123.7 . .
N4 C11 C19 110.1(7) . 7_556
N4 C11 H11A 109.6 . .
C19 C11 H11A 109.6 7_556 .
N4 C11 H11B 109.6 . .
C19 C11 H11B 109.6 7_556 .
H11A C11 H11B 108.1 . .
C12 N5 C14 102.4(8) . .
C12 N5 Cu2 131.2(7) . .
C14 N5 Cu2 126.3(7) . .
N6 C12 N5 112.9(9) . .
N6 C12 H12A 123.6 . .
N5 C12 H12A 123.6 . .
C12 N6 C13 107.5(8) . .
C12 N6 C15 127.6(9) . .
C13 N6 C15 124.8(9) . .
C14 C13 N6 107.6(10) . .
C14 C13 H13A 126.2 . .
N6 C13 H13A 126.2 . .
C13 C14 N5 109.6(10) . .
C13 C14 H14A 125.2 . .
N5 C14 H14A 125.2 . .
N6 C15 C16 111.1(7) . .
N6 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
N6 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C21 119.6(8) . .
C17 C16 C15 120.8(9) . .
C21 C16 C15 119.5(8) . .
C16 C17 C18 119.4(9) . .
C16 C17 H17A 120.3 . .
C18 C17 H17A 120.3 . .
C19 C18 C17 121.4(8) . .
C19 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
C18 C19 C20 118.3(8) . .
C18 C19 C11 121.3(9) . 7_556
C20 C19 C11 120.3(9) . 7_556
C21 C20 C19 120.7(9) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C16 120.6(8) . .
C20 C21 H21A 119.7 . .
C16 C21 H21A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.860(9) 5_556
Cu1 N1 1.860(9) .
Cu2 N5 1.861(8) .
Cu2 N3 1.905(8) .
Mo1 O1 1.702(5) .
Mo1 O10 1.734(6) .
Mo1 O11 1.941(6) .
Mo1 O4 1.960(5) .
Mo1 O2 2.119(5) .
Mo1 O2 2.350(5) 5_565
Mo2 O7 1.688(6) .
Mo2 O3 1.708(6) .
Mo2 O13 1.915(6) .
Mo2 O6 1.929(6) .
Mo2 O10 2.295(6) 5_565
Mo2 O2 2.418(5) .
Mo3 O9 1.695(7) .
Mo3 O8 1.721(6) .
Mo3 O13 1.902(6) .
Mo3 O4 1.990(6) .
Mo3 O11 2.327(6) 5_565
Mo3 O2 2.361(5) .
Mo4 O12 1.689(6) .
Mo4 O5 1.712(6) .
Mo4 O6 1.892(6) 5_565
Mo4 O11 1.983(6) 5_565
Mo4 O4 2.338(6) .
Mo4 O2 2.350(5) 5_565
O2 Mo1 2.350(5) 5_565
O2 Mo4 2.350(5) 5_565
O6 Mo4 1.892(6) 5_565
O10 Mo2 2.295(6) 5_565
O11 Mo4 1.983(6) 5_565
O11 Mo3 2.327(6) 5_565
N1 C3 1.331(15) .
N1 C1 1.364(15) .
C1 C2 1.347(17) .
C1 H1A 0.9300 .
C2 N2 1.377(15) .
C2 H2A 0.9300 .
N2 C3 1.331(13) .
N2 C4 1.456(13) .
C3 H3A 0.9300 .
C4 C5 1.521(18) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C7 1.352(16) .
C5 C6 1.411(14) .
C6 C7 1.371(17) 7_556
C6 H6A 0.9300 .
C7 C6 1.371(17) 7_556
C7 H7A 0.9300 .
N3 C10 1.291(12) .
N3 C8 1.369(13) .
C8 C9 1.363(16) .
C8 H8A 0.9300 .
C9 N4 1.347(14) .
C9 H9A 0.9300 .
N4 C10 1.317(13) .
N4 C11 1.458(12) .
C10 H10A 0.9300 .
C11 C19 1.494(13) 7_556
C11 H11A 0.9700 .
C11 H11B 0.9700 .
N5 C12 1.349(12) .
N5 C14 1.398(14) .
C12 N6 1.298(12) .
C12 H12A 0.9300 .
N6 C13 1.349(13) .
N6 C15 1.477(12) .
C13 C14 1.330(15) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.513(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.388(12) .
C16 C21 1.388(13) .
C17 C18 1.394(13) .
C17 H17A 0.9300 .
C18 C19 1.384(14) .
C18 H18A 0.9300 .
C19 C20 1.400(13) .
C19 C11 1.494(13) 7_556
C20 C21 1.375(13) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
