#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117203.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_4117203
loop_
_publ_author_name
'Daniel J. Nurco'
'Craig J. Medforth'
'Timothy P. Forsyth'
'Marilyn M. Olmstead'
'Kevin M. Smith'
_publ_contact_author
; 
        Daniel J. Nurco 
        Chemistry Department 
        University of California 
        Davis, CA 
        95616 
        USA 
;
_publ_contact_author_email       nurco@chem.ucdavis.edu
_publ_section_title
;
 Conformational Flexibility in Dodecasubstituted Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10918
_journal_page_last               10919
_journal_paper_doi               10.1021/ja962164e
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C92 H60 N4 Ni, 5.84(C6 H12), 0.85(C H Cl3)'
_chemical_formula_sum            'C127.9 H130.9 Cl2.6 N4 Ni'
_chemical_formula_weight         1875.06
_chemical_name_common            'Ni(II) DPP'
_chemical_name_systematic
; 
 Ni(II) 2,3,5,7,8,10,12,13,15,17,18,20-dodecaphenylporphyrin
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   40.950(5)
_cell_length_b                   40.950(5)
_cell_length_c                   40.950(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      44.21
_cell_measurement_theta_min      8.94
_cell_volume                     68669(15)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'Siemens SHELXTL V. 5.03'
_computing_structure_solution    'Siemens SHELXTL V. 5.03'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ - 2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19913
_diffrn_reflns_theta_max         57.07
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             23964
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.64
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.365
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment
;
Hydrogens on the porphyrin were treated as riding.  Solvent cyclohexanes 
and chloroform were not assigned hydrogens.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.279
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_obs          0.0891
_refine_ls_shift/esd_max         -0.085
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1451P)²+763.3912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2883
_refine_ls_wR_factor_obs         0.2250
_reflns_number_observed          2739
_reflns_number_total             3151
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja962164e_4.cif
_cod_data_source_block           djn95w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1451P)^2^+763.3912P] 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^)+(0.1451P)^2^+763.3912P] 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        68669.2(137)
_cod_database_code               4117203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+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
Ni Ni 0.0000 0.2500 0.2500 0.0202(5) Uani 1 d S
N1 N -0.00035(15) 0.22932(13) 0.29178(13) 0.0211(13) Uani 1 d .
C1 C 0.0120(2) 0.1984(2) 0.2985(2) 0.023(2) Uani 1 d .
C2 C 0.0083(2) 0.1918(2) 0.3331(2) 0.022(2) Uani 1 d .
C2A C 0.01778(12) 0.16366(11) 0.35321(12) 0.027(2) Uiso 1 d G
C2B C 0.05061(11) 0.15778(14) 0.35954(14) 0.049(2) Uani 1 d GU
H2B H 0.06685(13) 0.1715(2) 0.3502(2) 0.058 Uiso 1 calc R
C2C C 0.05967(13) 0.1319(2) 0.3795(2) 0.067(3) Uani 1 d GU
H2C H 0.08211(14) 0.1279(2) 0.3839(2) 0.081 Uiso 1 calc R
C2D C 0.0359(2) 0.11189(13) 0.39321(15) 0.073(3) Uani 1 d GU
H2D H 0.0421(2) 0.0942(2) 0.4069(2) 0.088 Uiso 1 calc R
C2E C 0.0031(2) 0.11776(12) 0.38688(14) 0.065(3) Uani 1 d GU
H2E H -0.0132(2) 0.1041(2) 0.3962(2) 0.078 Uiso 1 calc R
C2F C -0.00598(11) 0.14365(12) 0.36688(13) 0.040(2) Uani 1 d GU
H2F H -0.02842(11) 0.1477(2) 0.3626(2) 0.048 Uiso 1 calc R
C3 C -0.00917(15) 0.2181(2) 0.3461(2) 0.019(2) Uani 1 d .
C3A C -0.01844(10) 0.21932(12) 0.38131(8) 0.023(2) Uani 1 d G
C3B C 0.00626(8) 0.22138(11) 0.40450(10) 0.027(2) Uani 1 d G
H3B H 0.02832(8) 0.2238(2) 0.39775(14) 0.032 Uiso 1 calc R
C3C C -0.00131(11) 0.21984(12) 0.43755(9) 0.033(2) Uani 1 d G
H3C H 0.01558(14) 0.2213(2) 0.45340(11) 0.040 Uiso 1 calc R
C3D C -0.03358(13) 0.21624(13) 0.44742(8) 0.033(2) Uani 1 d G
H3D H -0.0388(2) 0.2152(2) 0.47001(9) 0.040 Uiso 1 calc R
C3E C -0.05829(9) 0.21418(13) 0.42424(12) 0.045(2) Uani 1 d G
H3E H -0.08035(10) 0.2117(2) 0.4310(2) 0.054 Uiso 1 calc R
C3F C -0.05072(9) 0.21572(13) 0.39118(11) 0.034(2) Uani 1 d G
H3F H -0.06761(11) 0.2143(2) 0.37534(14) 0.041 Uiso 1 calc R
C4 C -0.0124(2) 0.2418(2) 0.3200(2) 0.018(2) Uani 1 d .
C5 C -0.0209(2) 0.2746(2) 0.3242(2) 0.023(2) Uani 1 d .
C5A C -0.03753(11) 0.28493(12) 0.35536(9) 0.025(2) Uani 1 d G
C5B C -0.01939(9) 0.29488(12) 0.38227(11) 0.029(2) Uani 1 d G
H5B H 0.00379(9) 0.2949(2) 0.3813(2) 0.035 Uiso 1 calc R
C5C C -0.03516(14) 0.30482(13) 0.41064(9) 0.047(2) Uani 1 d G
H5C H -0.0228(2) 0.3116(2) 0.42902(12) 0.057 Uiso 1 calc R
C5D C -0.06907(14) 0.30480(13) 0.41210(11) 0.047(2) Uani 1 d G
H5D H -0.0798(2) 0.3116(2) 0.43148(13) 0.057 Uiso 1 calc R
C5E C -0.08721(10) 0.29485(14) 0.38519(14) 0.048(2) Uani 1 d G
H5E H -0.11039(10) 0.2948(2) 0.3862(2) 0.058 Uiso 1 calc R
C5F C -0.07144(10) 0.28491(13) 0.35682(11) 0.039(2) Uani 1 d G
H5F H -0.08384(14) 0.2781(2) 0.33843(14) 0.047 Uiso 1 calc R
C30 C -0.1497(11) 0.2127(11) 0.3985(12) 0.105(7) Uiso 0.35(2) d P
C30' C -0.1591(6) 0.2027(6) 0.4280(6) 0.105(7) Uiso 0.65(2) d P
C31 C -0.2040(8) 0.2258(8) 0.3788(8) 0.103(6) Uiso 0.50(2) d P
C31' C -0.2204(8) 0.2156(8) 0.4055(8) 0.103(6) Uiso 0.50(2) d P
C32 C -0.1720(4) 0.1819(4) 0.3978(4) 0.100 Uiso 1 d .
C33 C -0.2038(4) 0.1935(4) 0.3853(4) 0.100 Uiso 1 d .
C34 C -0.1964(4) 0.2475(4) 0.4109(4) 0.100 Uiso 1 d .
C35 C -0.1591(4) 0.2365(4) 0.4233(4) 0.100 Uiso 1 d .
Cl1 Cl -0.08741(11) 0.13661(11) 0.41246(11) 0.070 Uiso 0.63 d P
C40 C -0.1122(4) 0.1122(4) 0.3878(4) 0.070 Uiso 0.63 d SP
C50 C -0.0235(4) 0.0928(3) 0.4813(4) 0.060(4) Uani 0.67 d P
C51 C 0.0000 0.0751(7) 0.5000 0.100 Uiso 0.67 d SP
C52 C -0.0236(3) 0.1287(3) 0.4810(4) 0.051(4) Uani 0.67 d P
C53 C 0.0000 0.1443(7) 0.5000 0.100 Uiso 0.67 d SP
C54 C -0.2139(12) 0.2861(12) 0.2861(12) 0.090 Uiso 0.30(5) d SP
C55 C -0.2041(23) 0.2723(18) 0.3071(18) 0.090 Uiso 0.21(3) d P
C55' C -0.1827(17) 0.2765(13) 0.3073(12) 0.090 Uiso 0.29(3) d P
C56 C -0.1596(8) 0.2903(8) 0.3204(8) 0.090 Uiso 0.43(3) d P
C57 C -0.1685(6) 0.3315(6) 0.3315(6) 0.090 Uiso 0.61(4) d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 Ni N1 90.003(3) 67_454 28
N1 Ni N1 90.003(3) 67_454 .
N1 Ni N1 179.1(4) 28 .
N1 Ni N1 179.1(4) 67_454 90_445
N1 Ni N1 90.003(3) 28 90_445
N1 Ni N1 90.003(3) . 90_445
C4 N1 C1 107.9(5) . .
C4 N1 Ni 126.8(4) . .
C1 N1 Ni 125.3(4) . .
N1 C1 C5 124.2(6) . 67_454
N1 C1 C2 108.9(6) . .
C5 C1 C2 126.0(6) 67_454 .
C3 C2 C1 106.4(6) . .
C3 C2 C2A 121.8(6) . .
C1 C2 C2A 131.8(6) . .
C2B C2A C2F 120.0 . .
C2B C2A C2 119.8(4) . .
C2F C2A C2 120.2(4) . .
C2C C2B C2A 120.0 . .
C2B C2C C2D 120.0 . .
C2C C2D C2E 120.0 . .
C2F C2E C2D 120.0 . .
C2E C2F C2A 120.0 . .
C2 C3 C4 106.2(5) . .
C2 C3 C3A 121.6(6) . .
C4 C3 C3A 132.0(6) . .
C3B C3A C3F 120.0 . .
C3B C3A C3 118.5(3) . .
C3F C3A C3 121.3(3) . .
C3C C3B C3A 120.0 . .
C3B C3C C3D 120.0 . .
C3E C3D C3C 120.0 . .
C3D C3E C3F 120.0 . .
C3E C3F C3A 120.0 . .
N1 C4 C5 123.8(6) . .
N1 C4 C3 110.1(5) . .
C5 C4 C3 125.1(6) . .
C1 C5 C4 121.8(6) 90_445 .
C1 C5 C5A 119.0(6) 90_445 .
C4 C5 C5A 119.0(6) . .
C5B C5A C5F 120.0 . .
C5B C5A C5 120.8(4) . .
C5F C5A C5 119.2(4) . .
C5C C5B C5A 120.0 . .
C5B C5C C5D 120.0 . .
C5C C5D C5E 120.0 . .
C5F C5E C5D 120.0 . .
C5E C5F C5A 120.0 . .
C30' C30 C35 59.7(23) . .
C30' C30 C32 66.3(24) . .
C35 C30 C32 113.3(31) . .
C30 C30' C35 64.7(24) . .
C30 C30' C32 63.6(23) . .
C35 C30' C32 115.0(19) . .
C33 C31 C31' 62.6(20) . .
C33 C31 C34 112.1(23) . .
C31' C31 C34 66.9(20) . .
C31 C31' C33 58.8(20) . .
C31 C31' C34 64.4(19) . .
C33 C31' C34 107.5(21) . .
C33 C32 C30 105.3(20) . .
C33 C32 C30' 113.0(15) . .
C30 C32 C30' 50.1(18) . .
C31 C33 C31' 58.6(18) . .
C31 C33 C32 113.0(18) . .
C31' C33 C32 115.6(18) . .
C31 C34 C31' 48.7(15) . .
C31 C34 C35 106.0(15) . .
C31' C34 C35 111.9(15) . .
C30' C35 C30 55.6(21) . .
C30' C35 C34 108.0(15) . .
C30 C35 C34 102.1(21) . .
Cl1 C40 Cl1 109.1(10) . 54_455
Cl1 C40 Cl1 109.1(10) . 36
Cl1 C40 Cl1 109.1(10) 54_455 36
C51 C50 C52 120.9(14) . .
C50 C51 C50 118.9(22) . 3_556
C53 C52 C50 116.8(15) . .
C52 C53 C52 125.7(24) 3_556 .
C55 C54 C55 107.5(69) . 57_455
C55 C54 C55 107.5(69) . 77_455
C55 C54 C55 107.5(69) 57_455 77_455
C55 C54 C55' 75.1(54) . 57_455
C55 C54 C55' 32.8(48) 57_455 57_455
C55 C54 C55' 113.8(81) 77_455 57_455
C55 C54 C55' 32.7(48) . .
C55 C54 C55' 113.8(82) 57_455 .
C55 C54 C55' 75.1(54) 77_455 .
C55' C54 C55' 84.0(46) 57_455 .
C55 C54 C55' 113.8(81) . 77_455
C55 C54 C55' 75.1(54) 57_455 77_455
C55 C54 C55' 32.7(48) 77_455 77_455
C55' C54 C55' 84.0(46) 57_455 77_455
C55' C54 C55' 83.9(46) . 77_455
C55' C55 C54 105.3(98) . .
C55' C55 C55' 107.2(85) . 57_455
C54 C55 C55' 65.7(51) . 57_455
C55' C55 C55 112.3(67) . 57_455
C54 C55 C55 36.2(34) . 57_455
C55' C55 C55 29.7(33) 57_455 57_455
C55' C55 C55 69.4(78) . 77_455
C54 C55 C55 36.3(34) . 77_455
C55' C55 C55 81.9(33) 57_455 77_455
C55 C55 C55 60.000(9) 57_455 77_455
C55 C55' C56 148.1(81) . .
C55 C55' C54 41.9(63) . .
C56 C55' C54 138.0(48) . .
C55 C55' C55 80.9(88) . 77_455
C56 C55' C55 110.2(42) . 77_455
C54 C55' C55 39.2(30) . 77_455
C55' C56 C57 112.9(34) . .
C56 C57 C56 90.4(21) . 77_455
C56 C57 C56 90.4(21) . 57_455
C56 C57 C56 90.4(21) 77_455 57_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N1 1.909(5) 67_454
Ni N1 1.909(5) 28
Ni N1 1.909(5) .
Ni N1 1.909(5) 90_445
N1 C4 1.355(8) .
N1 C1 1.389(9) .
C1 C5 1.393(10) 67_454
C1 C2 1.451(10) .
C2 C3 1.398(9) .
C2 C2A 1.471(7) .
C2A C2B 1.39 .
C2A C2F 1.39 .
C2B C2C 1.39 .
C2C C2D 1.39 .
C2D C2E 1.39 .
C2E C2F 1.39 .
C3 C4 1.449(9) .
C3 C3A 1.492(7) .
C3A C3B 1.39 .
C3A C3F 1.39 .
C3B C3C 1.39 .
C3C C3D 1.39 .
C3D C3E 1.39 .
C3E C3F 1.39 .
C4 C5 1.400(10) .
C5 C1 1.393(10) 90_445
C5 C5A 1.508(8) .
C5A C5B 1.39 .
C5A C5F 1.39 .
C5B C5C 1.39 .
C5C C5D 1.39 .
C5D C5E 1.39 .
C5E C5F 1.39 .
C30 C30' 1.33(5) .
C30 C35 1.46(5) .
C30 C32 1.56(5) .
C30' C35 1.40(3) .
C30' C32 1.59(3) .
C31 C33 1.35(3) .
C31 C31' 1.35(4) .
C31 C34 1.62(3) .
C31' C33 1.40(3) .
C31' C34 1.65(3) .
C32 C33 1.48(2) .
C34 C35 1.67(2) .
Cl1 C40 1.746(12) .
C40 Cl1 1.746(12) 54_455
C40 Cl1 1.747(12) 36
C50 C51 1.43(2) .
C50 C52 1.47(2) .
C51 C50 1.43(2) 3_556
C52 C53 1.39(2) .
C53 C52 1.39(2) 3_556
C54 C55 1.11(8) .
C54 C55 1.11(8) 57_455
C54 C55 1.11(8) 77_455
C54 C55' 1.60(8) 57_455
C54 C55' 1.60(8) .
C54 C55' 1.60(9) 77_455
C55 C55' 0.90(8) .
C55 C55' 1.69(9) 57_455
C55 C55 1.79(13) 57_455
C55 C55 1.79(13) 77_455
C55' C56 1.23(6) .
C55' C55 1.69(9) 77_455
C56 C57 1.78(4) .
C57 C56 1.78(4) 77_455
C57 C56 1.78(4) 57_455
