#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/80/4508075.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_4508075
loop_
_publ_author_name
'Vrdoljak, Višnja'
'Prugovečki, Biserka'
'Matković-Čalogović, Dubravka'
'Hrenar, Tomica'
'Dreos, Renata'
'Siega, Patrizia'
_publ_section_title
;
 Three Polymorphic Forms of a Monomeric Mo(VI) Complex: Building Blocks
 for Two Metal--Organic Supramolecular Isomers. Intermolecular
 Interactions and Ligand Substituent Effects
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3773
_journal_paper_doi               10.1021/cg400782c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C30.5 H27 Cl5 Mo2 N6 O10'
_chemical_formula_weight         1006.71
_chemical_name_systematic
;
cyclo-(tetrakis(2-oxo-4-methoxybenzaldehyde isonicotinylhydrazonato-O,O',N,N')
tetrakis(cis-dioxo molybdenum(VI))-dichloromethane(1/2.5)
;
_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                 90.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8951(7)
_cell_length_b                   9.6243(2)
_cell_length_c                   27.6282(6)
_cell_measurement_reflns_used    41499
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3145
_cell_measurement_theta_min      4.1032
_cell_volume                     7682.8(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction,2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction,2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction,2008)'
_computing_molecular_graphics    'PLATON98 (Spek, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38231
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95999
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0340
_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)+(0.0296P)²+22.4776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                8134
_reflns_number_total             9249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400782c_si_005.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C30.50 H27 Cl5 Mo2 N6 O10'
_cod_database_code               4508075
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.224634(7) 0.11877(2) 0.201018(7) 0.02090(6) Uani 1 1 d . . .
Mo21 Mo -0.049298(7) 0.18539(2) 0.016626(7) 0.01880(6) Uani 1 1 d . . .
O11 O 0.27393(6) 0.0668(2) 0.22988(7) 0.0309(4) Uani 1 1 d . . .
O12 O 0.23273(7) 0.28726(19) 0.18433(7) 0.0300(4) Uani 1 1 d . . .
O13 O 0.23232(6) 0.01763(18) 0.14115(6) 0.0238(4) Uani 1 1 d . . .
O14 O 0.18433(6) 0.15949(18) 0.25807(6) 0.0244(4) Uani 1 1 d . . .
O15 O 0.30021(7) -0.3054(2) 0.03960(7) 0.0376(5) Uani 1 1 d . . .
O21 O -0.02080(6) 0.21831(19) -0.03580(6) 0.0274(4) Uani 1 1 d . . .
O22 O -0.06984(6) 0.01997(18) 0.01170(6) 0.0259(4) Uani 1 1 d . . .
O23 O -0.10447(6) 0.29413(17) 0.00616(6) 0.0224(4) Uani 1 1 d . . .
O24 O 0.00624(6) 0.14477(17) 0.05869(6) 0.0226(4) Uani 1 1 d . . .
O25 O -0.21087(6) 0.62603(19) -0.04656(7) 0.0317(4) Uani 1 1 d . . .
N11 N 0.18740(7) -0.0763(2) 0.22076(7) 0.0210(4) Uani 1 1 d . . .
N12 N 0.15745(7) -0.0669(2) 0.25999(7) 0.0241(4) Uani 1 1 d . . .
N13 N 0.08271(7) 0.1621(2) 0.40292(7) 0.0227(4) Uani 1 1 d . . .
N21 N -0.02715(7) 0.3835(2) 0.05261(7) 0.0195(4) Uani 1 1 d . . .
N22 N 0.01165(7) 0.3743(2) 0.08286(8) 0.0233(4) Uani 1 1 d . . .
N23 N 0.14924(7) 0.1516(2) 0.16260(8) 0.0238(4) Uani 1 1 d . . .
C11 C 0.19443(8) -0.1987(3) 0.20324(9) 0.0221(5) Uani 1 1 d . . .
H11 H 0.1797 -0.2755 0.2182 0.027 Uiso 1 1 calc R . .
C13 C 0.13089(9) 0.0962(3) 0.31908(9) 0.0230(5) Uani 1 1 d . . .
C12 C 0.15898(8) 0.0590(3) 0.27638(9) 0.0232(5) Uani 1 1 d . . .
C14 C 0.13754(9) 0.2224(3) 0.34221(9) 0.0238(5) Uani 1 1 d . . .
H14 H 0.1587 0.2884 0.3298 0.029 Uiso 1 1 calc R . .
C15 C 0.11282(8) 0.2508(3) 0.38374(9) 0.0230(5) Uani 1 1 d . . .
H15 H 0.1176 0.3378 0.3993 0.028 Uiso 1 1 calc R . .
C16 C 0.07514(10) 0.0414(3) 0.37942(10) 0.0302(6) Uani 1 1 d . . .
H16 H 0.0530 -0.0215 0.3921 0.036 Uiso 1 1 calc R . .
C17 C 0.09803(10) 0.0052(3) 0.33776(10) 0.0317(6) Uani 1 1 d . . .
H17 H 0.0915 -0.0805 0.3220 0.038 Uiso 1 1 calc R . .
C18 C 0.24059(8) -0.1178(3) 0.13246(9) 0.0214(5) Uani 1 1 d . . .
C19 C 0.22329(8) -0.2247(3) 0.16227(9) 0.0219(5) Uani 1 1 d . . .
C110 C 0.23352(9) -0.3627(3) 0.14993(9) 0.0257(5) Uani 1 1 d . . .
H110 H 0.2222 -0.4358 0.1696 0.031 Uiso 1 1 calc R . .
C111 C 0.25971(9) -0.3951(3) 0.10982(10) 0.0289(6) Uani 1 1 d . . .
H111 H 0.2671 -0.4890 0.1026 0.035 Uiso 1 1 calc R . .
C113 C 0.26553(9) -0.1501(3) 0.09133(9) 0.0245(5) Uani 1 1 d . . .
H113 H 0.2761 -0.0779 0.0708 0.029 Uiso 1 1 calc R . .
C114 C 0.31408(11) -0.4431(3) 0.02728(13) 0.0469(8) Uani 1 1 d . . .
H11A H 0.3321 -0.4408 -0.0026 0.070 Uiso 1 1 calc R . .
H11B H 0.2866 -0.5012 0.0224 0.070 Uiso 1 1 calc R . .
H11C H 0.3331 -0.4818 0.0536 0.070 Uiso 1 1 calc R . .
C21 C -0.04330(8) 0.5073(2) 0.04550(9) 0.0210(5) Uani 1 1 d . . .
H21 H -0.0269 0.5836 0.0592 0.025 Uiso 1 1 calc R . .
C22 C 0.02617(8) 0.2470(3) 0.08289(9) 0.0222(5) Uani 1 1 d . . .
C23 C 0.06819(9) 0.2124(3) 0.11154(9) 0.0236(5) Uani 1 1 d . . .
C24 C 0.08808(9) 0.0822(3) 0.10844(9) 0.0245(5) Uani 1 1 d . . .
H24 H 0.0744 0.0118 0.0889 0.029 Uiso 1 1 calc R . .
C25 C 0.12832(9) 0.0569(3) 0.13448(9) 0.0258(5) Uani 1 1 d . . .
H25 H 0.1419 -0.0328 0.1323 0.031 Uiso 1 1 calc R . .
C26 C 0.12907(10) 0.2758(3) 0.16598(11) 0.0359(7) Uani 1 1 d . . .
H26 H 0.1430 0.3439 0.1863 0.043 Uiso 1 1 calc R . .
C27 C 0.08900(10) 0.3101(3) 0.14134(12) 0.0373(7) Uani 1 1 d . . .
H27 H 0.0758 0.3999 0.1448 0.045 Uiso 1 1 calc R . .
C28 C -0.11451(8) 0.4301(2) 0.00091(8) 0.0202(5) Uani 1 1 d . . .
C29 C -0.08449(8) 0.5354(2) 0.01825(8) 0.0197(5) Uani 1 1 d . . .
C210 C -0.09755(9) 0.6746(3) 0.01111(9) 0.0243(5) Uani 1 1 d . . .
H210 H -0.0774 0.7463 0.0220 0.029 Uiso 1 1 calc R . .
C211 C -0.13868(9) 0.7100(3) -0.01110(9) 0.0249(5) Uani 1 1 d . . .
H211 H -0.1466 0.8048 -0.0162 0.030 Uiso 1 1 calc R . .
C212 C -0.16860(9) 0.6039(3) -0.02609(9) 0.0236(5) Uani 1 1 d . . .
C213 C -0.15638(9) 0.4652(3) -0.02030(9) 0.0248(5) Uani 1 1 d . . .
H213 H -0.1769 0.3942 -0.0310 0.030 Uiso 1 1 calc R . .
C112 C 0.27502(9) -0.2876(3) 0.08011(9) 0.0275(5) Uani 1 1 d . . .
C214 C -0.22335(10) 0.7635(3) -0.06028(10) 0.0319(6) Uani 1 1 d . . .
H21A H -0.2547 0.7632 -0.0743 0.048 Uiso 1 1 calc R . .
H21B H -0.2015 0.7981 -0.0843 0.048 Uiso 1 1 calc R . .
H21C H -0.2225 0.8238 -0.0317 0.048 Uiso 1 1 calc R . .
Cl1A Cl -0.15453(6) 0.6608(3) 0.11942(9) 0.0897(8) Uani 0.733(6) 1 d PD A 1
Cl2A Cl -0.07289(6) 0.5962(3) 0.17311(8) 0.0923(9) Uani 0.733(6) 1 d PD A 1
C1A C -0.13229(18) 0.6288(7) 0.1772(2) 0.0608(19) Uani 0.733(6) 1 d PD A 1
H1A H -0.1480 0.5475 0.1916 0.073 Uiso 0.733(6) 1 calc PR A 1
H1B H -0.1377 0.7103 0.1983 0.073 Uiso 0.733(6) 1 calc PR A 1
Cl1B Cl -0.1230(6) 0.6260(7) 0.1399(4) 0.185(9) Uani 0.267(6) 1 d PD A 2
Cl2B Cl -0.0698(3) 0.5051(10) 0.2200(6) 0.209(9) Uani 0.267(6) 1 d PD A 2
C1B C -0.1155(7) 0.607(2) 0.2022(5) 0.102(10) Uani 0.267(6) 1 d PD A 2
H1B1 H -0.1114 0.6999 0.2167 0.122 Uiso 0.267(6) 1 calc PR A 2
H1B2 H -0.1441 0.5663 0.2157 0.122 Uiso 0.267(6) 1 calc PR A 2
C2A C -0.0489(3) 0.2957(13) -0.1435(3) 0.041(3) Uani 0.50 1 d PD B 3
H2A1 H -0.0282 0.3648 -0.1279 0.049 Uiso 0.50 1 calc PR B 3
H2A2 H -0.0366 0.2016 -0.1365 0.049 Uiso 0.50 1 calc PR B 3
Cl3A Cl -0.10489(19) 0.3118(6) -0.12098(12) 0.0478(6) Uani 0.50 1 d PD B 3
Cl4A Cl -0.05146(11) 0.3235(4) -0.20550(8) 0.0983(10) Uani 0.50 1 d PD B 3
C2B C -0.0430(4) 0.2979(19) -0.1493(6) 0.093(6) Uani 0.50 1 d PD C 4
H2B1 H -0.0308 0.3891 -0.1597 0.112 Uiso 0.50 1 calc PR C 4
H2B2 H -0.0259 0.2696 -0.1196 0.112 Uiso 0.50 1 calc PR C 4
Cl3B Cl -0.1016(2) 0.3144(7) -0.1361(2) 0.114(2) Uani 0.50 1 d PD C 4
Cl4B Cl -0.03371(16) 0.1765(4) -0.19440(12) 0.1293(14) Uani 0.50 1 d PD C 4
Cl5 Cl 0.02458(16) 0.0601(6) 0.22581(14) 0.1499(16) Uani 0.50 1 d PD . 5
Cl6 Cl -0.02153(18) 0.3060(6) 0.2260(3) 0.202(3) Uani 0.50 1 d PD . 5
C3 C 0.0063(7) 0.1887(15) 0.2666(4) 0.150 Uiso 0.50 1 d PD . 5
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'
Cl Cl 0.1484 0.1585 '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
O11 Mo11 O12 106.88(9) . .
O11 Mo11 O13 98.61(8) . .
O12 Mo11 O13 103.32(8) . .
O11 Mo11 O14 100.33(8) . .
O12 Mo11 O14 96.27(8) . .
O13 Mo11 O14 147.37(7) . .
O11 Mo11 N11 92.37(8) . .
O12 Mo11 N11 159.11(8) . .
O13 Mo11 N11 81.13(7) . .
O14 Mo11 N11 71.80(7) . .
O11 Mo11 N23 169.82(9) . .
O12 Mo11 N23 83.30(8) . .
O13 Mo11 N23 78.61(7) . .
O14 Mo11 N23 78.06(7) . .
N11 Mo11 N23 77.55(7) . .
O21 Mo21 O22 106.08(9) . .
O21 Mo21 O23 100.26(8) . .
O22 Mo21 O23 102.04(8) . .
O21 Mo21 O24 97.91(8) . .
O22 Mo21 O24 98.03(8) . .
O23 Mo21 O24 147.89(7) . .
O21 Mo21 N21 94.62(8) . .
O22 Mo21 N21 158.15(8) . .
O23 Mo21 N21 80.58(7) . .
O24 Mo21 N21 71.72(7) . .
O21 Mo21 N13 171.87(8) . 2
O22 Mo21 N13 81.15(8) . 2
O23 Mo21 N13 81.50(7) . 2
O24 Mo21 N13 77.10(7) . 2
N21 Mo21 N13 77.78(7) . 2
C18 O13 Mo11 131.43(15) . .
C12 O14 Mo11 119.18(15) . .
C112 O15 C114 118.1(2) . .
C28 O23 Mo21 136.09(15) . .
C22 O24 Mo21 119.34(15) . .
C212 O25 C214 118.8(2) . .
C11 N11 N12 116.8(2) . .
C11 N11 Mo11 126.67(17) . .
N12 N11 Mo11 116.04(15) . .
C12 N12 N11 108.2(2) . .
C15 N13 C16 117.7(2) . .
C15 N13 Mo21 124.64(16) . 2
C16 N13 Mo21 117.00(17) . 2
C21 N21 N22 115.9(2) . .
C21 N21 Mo21 127.98(16) . .
N22 N21 Mo21 115.84(14) . .
C22 N22 N21 108.6(2) . .
C26 N23 C25 117.1(2) . .
C26 N23 Mo11 118.39(17) . .
C25 N23 Mo11 124.18(16) . .
N11 C11 C19 123.4(2) . .
C14 C13 C17 118.1(2) . .
C14 C13 C12 120.3(2) . .
C17 C13 C12 121.6(2) . .
N12 C12 O14 124.8(2) . .
N12 C12 C13 119.2(2) . .
O14 C12 C13 116.1(2) . .
C13 C14 C15 119.0(2) . .
N13 C15 C14 123.1(2) . .
N13 C16 C17 122.9(2) . .
C16 C17 C13 119.0(2) . .
O13 C18 C113 117.2(2) . .
O13 C18 C19 122.4(2) . .
C113 C18 C19 120.3(2) . .
C110 C19 C18 118.1(2) . .
C110 C19 C11 118.8(2) . .
C18 C19 C11 123.1(2) . .
C111 C110 C19 121.7(2) . .
C110 C111 C112 118.9(2) . .
C18 C113 C112 120.2(2) . .
N21 C21 C29 123.5(2) . .
N22 C22 O24 124.5(2) . .
N22 C22 C23 118.5(2) . .
O24 C22 C23 117.1(2) . .
C24 C23 C27 118.4(2) . .
C24 C23 C22 120.7(2) . .
C27 C23 C22 121.0(2) . .
C23 C24 C25 118.4(2) . .
N23 C25 C24 123.7(2) . .
N23 C26 C27 123.1(3) . .
C26 C27 C23 119.3(2) . .
O23 C28 C213 118.0(2) . .
O23 C28 C29 121.9(2) . .
C213 C28 C29 120.0(2) . .
C210 C29 C28 118.2(2) . .
C210 C29 C21 118.4(2) . .
C28 C29 C21 123.2(2) . .
C211 C210 C29 121.9(2) . .
C210 C211 C212 118.7(2) . .
O25 C212 C213 115.1(2) . .
O25 C212 C211 124.1(2) . .
C213 C212 C211 120.8(2) . .
C28 C213 C212 120.3(2) . .
O15 C112 C113 114.5(2) . .
O15 C112 C111 124.7(2) . .
C113 C112 C111 120.7(2) . .
Cl1A C1A Cl2A 108.9(3) . .
Cl2B C1B Cl1B 115.7(10) . .
Cl4A C2A Cl3A 107.9(5) . .
Cl4B C2B Cl3B 111.7(7) . .
C3 Cl5 C3 34.0(7) 2 .
C3 Cl5 Cl5 58.9(5) 2 2
C3 Cl5 Cl5 48.6(7) . 2
C3 Cl6 C3 32.1(7) 2 .
C3 Cl6 Cl6 68.6(6) 2 2
C3 Cl6 Cl6 40.0(6) . 2
C3 C3 Cl6 106.5(10) 2 2
C3 C3 Cl5 85.2(15) 2 2
Cl6 C3 Cl5 157.3(13) 2 2
C3 C3 Cl5 60.8(13) 2 .
Cl6 C3 Cl5 130.1(16) 2 .
Cl5 C3 Cl5 72.6(7) 2 .
C3 C3 Cl6 41.4(9) 2 .
Cl6 C3 Cl6 71.3(7) 2 .
Cl5 C3 Cl6 109.6(10) 2 .
Cl5 C3 Cl6 100.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo11 O11 1.7004(18) .
Mo11 O12 1.7028(19) .
Mo11 O13 1.9339(17) .
Mo11 O14 2.0082(17) .
Mo11 N11 2.234(2) .
Mo11 N23 2.434(2) .
Mo21 O21 1.7036(18) .
Mo21 O22 1.7040(17) .
Mo21 O23 1.9264(17) .
Mo21 O24 2.0098(17) .
Mo21 N21 2.241(2) .
Mo21 N13 2.443(2) 2
O13 C18 1.348(3) .
O14 C12 1.317(3) .
O15 C112 1.353(3) .
O15 C114 1.426(4) .
O23 C28 1.348(3) .
O24 C22 1.318(3) .
O25 C212 1.357(3) .
O25 C214 1.421(3) .
N11 C11 1.290(3) .
N11 N12 1.397(3) .
N12 C12 1.294(3) .
N13 C15 1.333(3) .
N13 C16 1.347(3) .
N13 Mo21 2.443(2) 2
N21 C21 1.294(3) .
N21 N22 1.394(3) .
N22 C22 1.295(3) .
N23 C26 1.334(3) .
N23 C25 1.338(3) .
C11 C19 1.435(3) .
C13 C14 1.385(3) .
C13 C17 1.395(4) .
C13 C12 1.483(3) .
C14 C15 1.385(3) .
C16 C17 1.378(4) .
C18 C113 1.387(3) .
C18 C19 1.412(4) .
C19 C110 1.404(3) .
C110 C111 1.384(4) .
C111 C112 1.396(4) .
C113 C112 1.387(4) .
C21 C29 1.427(3) .
C22 C23 1.480(3) .
C23 C24 1.382(3) .
C23 C27 1.383(4) .
C24 C25 1.383(3) .
C26 C27 1.377(4) .
C28 C213 1.380(3) .
C28 C29 1.414(3) .
C29 C210 1.405(3) .
C210 C211 1.375(3) .
C211 C212 1.398(3) .
C212 C213 1.390(3) .
Cl1A C1A 1.743(6) .
Cl2A C1A 1.750(5) .
Cl1B C1B 1.744(9) .
Cl2B C1B 1.710(10) .
C2A Cl4A 1.735(9) .
C2A Cl3A 1.746(8) .
C2B Cl4B 1.732(9) .
C2B Cl3B 1.742(9) .
Cl5 C3 1.54(2) 2
Cl5 C3 1.759(9) .
Cl5 Cl5 1.961(8) 2
Cl6 C3 1.228(17) 2
Cl6 C3 1.780(9) .
Cl6 Cl6 1.811(10) 2
C3 C3 0.99(2) 2
C3 Cl6 1.228(17) 2
C3 Cl5 1.54(2) 2
