#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300087.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_4300087
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Lee M. Daniels'
'Kim R. Dunbar'
'Carlos A. Murillo'
'Isabel Pascual'
_publ_section_title
;
Linear Trichromium Complexes with Direct Cr to Cr Contacts. 1. Compounds
with Cr3(dipyridylamide)42+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              748
_journal_page_last               751
_journal_paper_doi               10.1021/ic990793u
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C42 H36 B Cl5 Cr3 F4 N12'
_chemical_formula_weight         1128.89
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.114(2)
_cell_length_b                   16.7460(10)
_cell_length_c                   15.6554(10)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      4.2
_cell_volume                     4680.7(7)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHEXLTL (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid mask-fitting'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10557
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         'none (area detector)'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          2782
_reflns_number_total             2984
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4680.7(6)
_cod_database_code               4300087
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.5000 0.90625(4) 0.2500 0.0211(2) Uani 1 d S .
Cr2 Cr 0.5000 0.78710(4) 0.2500 0.0183(2) Uani 1 d S .
Cr3 Cr 0.5000 0.62929(3) 0.2500 0.0195(2) Uani 1 d S .
Cl1 Cl 0.5000 0.47822(6) 0.2500 0.0363(3) Uani 1 d S .
B1 B 0.5000 1.1304(4) 0.2500 0.053(2) Uani 1 d S .
F1 F 0.5000 1.04802(15) 0.2500 0.0435(7) Uani 1 d SD .
F2 F 0.5764(4) 1.1505(4) 0.3088(11) 0.109(3) Uani 0.50 d PD -1
F3 F 0.4575(8) 1.1613(6) 0.2870(13) 0.126(7) Uani 0.50 d PD -1
F4 F 0.4946(14) 1.1545(6) 0.1688(9) 0.158(7) Uani 0.50 d PD -1
N1 N 0.60362(13) 0.90746(13) 0.35521(15) 0.0212(5) Uani 1 d . .
N2 N 0.57354(13) 0.77922(13) 0.3806(2) 0.0210(5) Uani 1 d . .
N3 N 0.54895(13) 0.64502(13) 0.3964(2) 0.0211(5) Uani 1 d . .
N4 N 0.55873(12) 0.90811(13) 0.1606(2) 0.0220(5) Uani 1 d . .
N5 N 0.58562(13) 0.77656(13) 0.2028(2) 0.0210(5) Uani 1 d . .
N6 N 0.60918(13) 0.64292(13) 0.24387(15) 0.0213(5) Uani 1 d . .
C1 C 0.6540(2) 0.9677(2) 0.3668(2) 0.0259(7) Uani 1 d . .
H1 H 0.6356(18) 1.0078(21) 0.3261(23) 0.036(9) Uiso 1 d . .
C2 C 0.7243(2) 0.9656(2) 0.4312(2) 0.0318(7) Uani 1 d . .
H2 H 0.7544(19) 1.0051(21) 0.4349(22) 0.036(9) Uiso 1 d . .
C3 C 0.7444(2) 0.8998(2) 0.4890(2) 0.0313(7) Uani 1 d . .
H3 H 0.7906(20) 0.8998(18) 0.5320(22) 0.031(8) Uiso 1 d . .
C4 C 0.6949(2) 0.8385(2) 0.4790(2) 0.0281(7) Uani 1 d . .
H4 H 0.7090(16) 0.7946(17) 0.5179(20) 0.018(7) Uiso 1 d . .
C5 C 0.62415(15) 0.8410(2) 0.4084(2) 0.0202(6) Uani 1 d . .
C6 C 0.57326(15) 0.7166(2) 0.4379(2) 0.0206(6) Uani 1 d . .
C7 C 0.5922(2) 0.7249(2) 0.5330(2) 0.0294(7) Uani 1 d . .
H7 H 0.6009(17) 0.7748(19) 0.5573(20) 0.023(8) Uiso 1 d . .
C8 C 0.5938(2) 0.6592(2) 0.5859(2) 0.0363(8) Uani 1 d . .
H8 H 0.6037(19) 0.6652(19) 0.6466(26) 0.037(9) Uiso 1 d . .
C9 C 0.5752(2) 0.5853(2) 0.5446(2) 0.0349(8) Uani 1 d . .
H9 H 0.5752(18) 0.5402(20) 0.5770(23) 0.035(9) Uiso 1 d . .
C10 C 0.5512(2) 0.5813(2) 0.4509(2) 0.0268(7) Uani 1 d . .
H10 H 0.5373(17) 0.5361(19) 0.4200(21) 0.031(9) Uiso 1 d . .
C11 C 0.5637(2) 0.9737(2) 0.1120(2) 0.0262(7) Uani 1 d . .
H11 H 0.5393(16) 1.0177(19) 0.1202(19) 0.023(8) Uiso 1 d . .
C12 C 0.6026(2) 0.9746(2) 0.0544(2) 0.0345(8) Uani 1 d . .
H12 H 0.6033(18) 1.0172(21) 0.0251(22) 0.034(9) Uiso 1 d . .
C13 C 0.6365(2) 0.9049(2) 0.0415(2) 0.0350(8) Uani 1 d . .
H13 H 0.6629(18) 0.9018(18) 0.0017(21) 0.030(8) Uiso 1 d . .
C14 C 0.6329(2) 0.8374(2) 0.0900(2) 0.0306(7) Uani 1 d . .
H14 H 0.6510(18) 0.7911(20) 0.0781(22) 0.030(9) Uiso 1 d . .
C15 C 0.5949(2) 0.8399(2) 0.1517(2) 0.0212(6) Uani 1 d . .
C16 C 0.6362(2) 0.7140(2) 0.2271(2) 0.0212(6) Uani 1 d . .
C17 C 0.7127(2) 0.7218(2) 0.2398(2) 0.0294(7) Uani 1 d . .
H17 H 0.7300(18) 0.7698(19) 0.2325(20) 0.026(8) Uiso 1 d . .
C18 C 0.7587(2) 0.6562(2) 0.2604(2) 0.0366(8) Uani 1 d . .
H18 H 0.8097(20) 0.6624(19) 0.2656(22) 0.037(9) Uiso 1 d . .
C19 C 0.7297(2) 0.5827(2) 0.2717(2) 0.0378(8) Uani 1 d . .
H19 H 0.7600(23) 0.5368(23) 0.2861(27) 0.059(11) Uiso 1 d . .
C20 C 0.6564(2) 0.5793(2) 0.2650(2) 0.0299(7) Uani 1 d . .
H20 H 0.6366(16) 0.5346(18) 0.2758(19) 0.021(8) Uiso 1 d . .
C21 C 0.5981(2) 0.6756(3) -0.0968(3) 0.0488(9) Uani 1 d . .
H21B H 0.5795(23) 0.7292(27) -0.1031(27) 0.058(12) Uiso 1 d . .
H21A H 0.5662(31) 0.6431(31) -0.1339(38) 0.094(18) Uiso 1 d . .
Cl2 Cl 0.62052(6) 0.63072(5) 0.01116(7) 0.0565(3) Uani 1 d . .
Cl3 Cl 0.6738(2) 0.6564(5) -0.1366(2) 0.089(2) Uani 0.596(15) d P 1
Cl3A Cl 0.6759(3) 0.7159(11) -0.1133(7) 0.123(4) Uani 0.404(15) d P 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
Cr2 Cr1 N1 90.56(6) . 2_655 ?
Cr2 Cr1 N1 90.56(6) . . ?
N1 Cr1 N1 178.88(12) 2_655 . ?
Cr2 Cr1 N4 90.86(6) . 2_655 ?
N1 Cr1 N4 86.71(9) 2_655 2_655 ?
N1 Cr1 N4 93.27(9) . 2_655 ?
Cr2 Cr1 N4 90.86(6) . . ?
N1 Cr1 N4 93.27(9) 2_655 . ?
N1 Cr1 N4 86.71(9) . . ?
N4 Cr1 N4 178.28(12) 2_655 . ?
Cr2 Cr1 F1 180.0 . . ?
N1 Cr1 F1 89.44(6) 2_655 . ?
N1 Cr1 F1 89.44(6) . . ?
N4 Cr1 F1 89.14(6) 2_655 . ?
N4 Cr1 F1 89.14(6) . . ?
Cr2 Cr1 Cr3 0.0 . . ?
N1 Cr1 Cr3 90.56(6) 2_655 . ?
N1 Cr1 Cr3 90.56(6) . . ?
N4 Cr1 Cr3 90.86(6) 2_655 . ?
N4 Cr1 Cr3 90.86(6) . . ?
F1 Cr1 Cr3 180.0 . . ?
Cr1 Cr2 N5 94.99(6) . 2_655 ?
Cr1 Cr2 N5 94.99(6) . . ?
N5 Cr2 N5 170.02(12) 2_655 . ?
Cr1 Cr2 N2 93.73(6) . 2_655 ?
N5 Cr2 N2 90.13(9) 2_655 2_655 ?
N5 Cr2 N2 89.22(9) . 2_655 ?
Cr1 Cr2 N2 93.73(6) . . ?
N5 Cr2 N2 89.22(9) 2_655 . ?
N5 Cr2 N2 90.13(9) . . ?
N2 Cr2 N2 172.54(12) 2_655 . ?
Cr1 Cr2 Cr3 180.0 . . ?
N5 Cr2 Cr3 85.01(6) 2_655 . ?
N5 Cr2 Cr3 85.01(6) . . ?
N2 Cr2 Cr3 86.27(6) 2_655 . ?
N2 Cr2 Cr3 86.27(6) . . ?
N6 Cr3 N6 167.73(12) 2_655 . ?
N6 Cr3 N3 88.56(8) 2_655 2_655 ?
N6 Cr3 N3 89.95(8) . 2_655 ?
N6 Cr3 N3 89.95(8) 2_655 . ?
N6 Cr3 N3 88.56(8) . . ?
N3 Cr3 N3 166.00(12) 2_655 . ?
N6 Cr3 Cl1 96.14(6) 2_655 . ?
N6 Cr3 Cl1 96.13(6) . . ?
N3 Cr3 Cl1 97.00(6) 2_655 . ?
N3 Cr3 Cl1 97.00(6) . . ?
N6 Cr3 Cr2 83.86(6) 2_655 . ?
N6 Cr3 Cr2 83.87(6) . . ?
N3 Cr3 Cr2 83.00(6) 2_655 . ?
N3 Cr3 Cr2 83.00(6) . . ?
Cl1 Cr3 Cr2 180.0 . . ?
N6 Cr3 Cr1 83.86(6) 2_655 . ?
N6 Cr3 Cr1 83.87(6) . . ?
N3 Cr3 Cr1 83.00(6) 2_655 . ?
N3 Cr3 Cr1 83.00(6) . . ?
Cl1 Cr3 Cr1 180.0 . . ?
Cr2 Cr3 Cr1 0.0 . . ?
F3 B1 F3 131.6(11) . 2_655 ?
F3 B1 F4 42.8(7) . 2_655 ?
F3 B1 F4 118.6(6) 2_655 2_655 ?
F3 B1 F4 118.6(6) . . ?
F3 B1 F4 42.8(7) 2_655 . ?
F4 B1 F4 143.8(11) 2_655 . ?
F3 B1 F1 114.2(6) . . ?
F3 B1 F1 114.2(6) 2_655 . ?
F4 B1 F1 108.1(5) 2_655 . ?
F4 B1 F1 108.1(6) . . ?
F3 B1 F2 62.1(6) . 2_655 ?
F3 B1 F2 106.1(6) 2_655 2_655 ?
F4 B1 F2 104.9(8) 2_655 2_655 ?
F4 B1 F2 66.4(7) . 2_655 ?
F1 B1 F2 103.4(4) . 2_655 ?
F3 B1 F2 106.1(6) . . ?
F3 B1 F2 62.1(6) 2_655 . ?
F4 B1 F2 66.4(7) 2_655 . ?
F4 B1 F2 104.9(8) . . ?
F1 B1 F2 103.4(4) . . ?
F2 B1 F2 153.2(7) 2_655 . ?
B1 F1 Cr1 180.000(1) . . ?
C5 N1 C1 119.3(2) . . ?
C5 N1 Cr1 117.5(2) . . ?
C1 N1 Cr1 122.8(2) . . ?
C5 N2 C6 122.0(2) . . ?
C5 N2 Cr2 115.2(2) . . ?
C6 N2 Cr2 122.8(2) . . ?
C10 N3 C6 117.6(2) . . ?
C10 N3 Cr3 118.4(2) . . ?
C6 N3 Cr3 123.8(2) . . ?
C11 N4 C15 118.7(2) . . ?
C11 N4 Cr1 123.3(2) . . ?
C15 N4 Cr1 118.0(2) . . ?
C15 N5 C16 121.3(2) . . ?
C15 N5 Cr2 115.6(2) . . ?
C16 N5 Cr2 122.8(2) . . ?
C20 N6 C16 117.9(2) . . ?
C20 N6 Cr3 118.7(2) . . ?
C16 N6 Cr3 123.2(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 112.2(21) . . ?
C2 C1 H1 124.9(21) . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 119.1(22) . . ?
C3 C2 H2 122.7(22) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 122.7(20) . . ?
C2 C3 H3 117.2(20) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 119.5(18) . . ?
C5 C4 H4 120.6(18) . . ?
N1 C5 N2 113.9(2) . . ?
N1 C5 C4 119.4(2) . . ?
N2 C5 C4 126.5(3) . . ?
N3 C6 N2 116.0(2) . . ?
N3 C6 C7 120.3(3) . . ?
N2 C6 C7 123.6(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 121.6(19) . . ?
C6 C7 H7 118.2(19) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 119.7(21) . . ?
C9 C8 H8 120.8(21) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 119.3(20) . . ?
C8 C9 H9 122.2(20) . . ?
N3 C10 C9 123.8(3) . . ?
N3 C10 H10 113.1(20) . . ?
C9 C10 H10 123.0(20) . . ?
C12 C11 N4 123.0(3) . . ?
C12 C11 H11 121.1(18) . . ?
N4 C11 H11 115.9(18) . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 119.1(22) . . ?
C13 C12 H12 121.9(22) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 117.9(19) . . ?
C12 C13 H13 122.5(19) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 119.8(20) . . ?
C15 C14 H14 120.2(20) . . ?
N4 C15 N5 114.1(2) . . ?
N4 C15 C14 120.0(3) . . ?
N5 C15 C14 125.7(3) . . ?
N6 C16 N5 116.0(2) . . ?
N6 C16 C17 120.0(3) . . ?
N5 C16 C17 123.8(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 121.2(20) . . ?
C16 C17 H17 118.6(20) . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 118.8(20) . . ?
C19 C18 H18 121.9(20) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 H19 120.6(24) . . ?
C18 C19 H19 121.1(24) . . ?
N6 C20 C19 124.0(3) . . ?
N6 C20 H20 114.8(19) . . ?
C19 C20 H20 121.2(19) . . ?
Cl3A C21 Cl2 112.4(3) . . ?
Cl2 C21 Cl3 107.9(3) . . ?
Cl3A C21 H21B 85.8(25) . . ?
Cl2 C21 H21B 117.1(24) . . ?
Cl3 C21 H21B 116.6(25) . . ?
Cl3A C21 H21A 125.4(37) . . ?
Cl2 C21 H21A 104.3(35) . . ?
Cl3 C21 H21A 96.6(36) . . ?
H21B C21 H21A 111.9(42) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cr2 1.9953(8) . ?
Cr1 N1 2.075(2) 2_655 ?
Cr1 N1 2.075(2) . ?
Cr1 N4 2.084(2) 2_655 ?
Cr1 N4 2.084(2) . ?
Cr1 F1 2.374(3) . ?
Cr1 Cr3 4.6379(9) . ?
Cr2 N5 2.029(2) 2_655 ?
Cr2 N5 2.029(2) . ?
Cr2 N2 2.030(2) 2_655 ?
Cr2 N2 2.030(2) . ?
Cr2 Cr3 2.6426(8) . ?
Cr3 N6 2.135(2) 2_655 ?
Cr3 N6 2.135(2) . ?
Cr3 N3 2.161(2) 2_655 ?
Cr3 N3 2.161(2) . ?
Cr3 Cl1 2.5299(11) . ?
B1 F3 1.265(8) . ?
B1 F3 1.265(8) 2_655 ?
B1 F4 1.303(9) 2_655 ?
B1 F4 1.303(9) . ?
B1 F1 1.379(7) . ?
B1 F2 1.461(6) 2_655 ?
B1 F2 1.461(6) . ?
N1 C5 1.361(4) . ?
N1 C1 1.362(4) . ?
N2 C5 1.377(4) . ?
N2 C6 1.381(4) . ?
N3 C10 1.357(4) . ?
N3 C6 1.364(4) . ?
N4 C11 1.359(4) . ?
N4 C15 1.367(4) . ?
N5 C15 1.378(4) . ?
N5 C16 1.384(4) . ?
N6 C20 1.358(4) . ?
N6 C16 1.361(4) . ?
C1 C2 1.363(5) . ?
C1 H1 0.90(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.87(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.90(4) . ?
C4 C5 1.409(4) . ?
C4 H4 0.93(3) . ?
C6 C7 1.409(4) . ?
C7 C8 1.371(5) . ?
C7 H7 0.91(3) . ?
C8 C9 1.383(5) . ?
C8 H8 0.91(4) . ?
C9 C10 1.372(5) . ?
C9 H9 0.91(3) . ?
C10 H10 0.89(3) . ?
C11 C12 1.358(4) . ?
C11 H11 0.90(3) . ?
C12 C13 1.385(5) . ?
C12 H12 0.85(4) . ?
C13 C14 1.377(5) . ?
C13 H13 0.93(3) . ?
C14 C15 1.401(4) . ?
C14 H14 0.90(3) . ?
C16 C17 1.409(4) . ?
C17 C18 1.371(5) . ?
C17 H17 0.89(3) . ?
C18 C19 1.387(5) . ?
C18 H18 0.96(4) . ?
C19 C20 1.368(5) . ?
C19 H19 0.94(4) . ?
C20 H20 0.88(3) . ?
C21 Cl3A 1.734(8) . ?
C21 Cl2 1.757(4) . ?
C21 Cl3 1.799(6) . ?
C21 H21B 0.96(4) . ?
C21 H21A 0.87(6) . ?
