#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323736.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_4323736
loop_
_publ_author_name
'Mathias O. Senge'
'Werner W. Kalisch'
_publ_section_title
;
 Synthesis and Structural Characterization of Nonplanar
 Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of
 β-Ethyl Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6103
_journal_page_last               6116
_journal_paper_doi               10.1021/ic970765g
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_moiety         C52H44N4Ni
_chemical_formula_structural     'C52 H44 N4 Ni'
_chemical_formula_sum            'C52 H44 N4 Ni'
_chemical_formula_weight         783.62
_chemical_name_common            Ni(II)cTEtTPP
_chemical_name_systematic
; 
 (2,3,7,8-Tetraethyl-5,10,15,20-tetraphenylpoprhyrinato)nickel(II) 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                113.53(4)
_cell_angle_beta                 92.84(6)
_cell_angle_gamma                99.34(4)
_cell_formula_units_Z            2
_cell_length_a                   10.602(5)
_cell_length_b                   13.112(7)
_cell_length_c                   16.085(11)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2007(2)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, Shelxtl-Plus, Siemens, 1994'
_computing_molecular_graphics    'XP, Shelxtl-Plus, Siemens, 1994'
_computing_publication_material  'XCIF, Shelxtl-Plus, Siemens, 1994'
_computing_structure_refinement  'XL-94 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω-scans
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9478
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        stable
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             824
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     n/d
_refine_ls_goodness_of_fit_all   0.776
_refine_ls_goodness_of_fit_obs   0.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9203
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.787
_refine_ls_restrained_S_obs      0.736
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1027P)²+4.8751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1964
_refine_ls_wR_factor_obs         0.1455
_reflns_number_observed          5878
_reflns_number_total             9206
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_07.cif
_cod_data_source_block           ms263
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/d' 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^)+(0.1027P)^2^+4.8751P] 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^)+(0.1027P)^2^+4.8751P] 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        2006.7(20)
_cod_database_code               4323736
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.21198(5) 0.42625(4) 0.41758(3) 0.04048(15) Uani 1 d . .
N21 N 0.2734(3) 0.2897(3) 0.4024(2) 0.0434(7) Uani 1 d . .
N22 N 0.3048(3) 0.5026(3) 0.5374(2) 0.0435(7) Uani 1 d . .
N23 N 0.1264(3) 0.5513(3) 0.4395(2) 0.0420(7) Uani 1 d . .
N24 N 0.1455(3) 0.3615(3) 0.2895(2) 0.0436(7) Uani 1 d . .
C1 C 0.2465(4) 0.1886(3) 0.3250(3) 0.0502(9) Uani 1 d . .
C2 C 0.2611(4) 0.0955(4) 0.3500(3) 0.0588(11) Uani 1 d . .
C21 C 0.2131(7) -0.0295(4) 0.2927(4) 0.095(2) Uani 1 d . .
H21A H 0.2503(7) -0.0725(4) 0.3210(4) 0.114 Uiso 1 calc R .
H21B H 0.2413(7) -0.0492(4) 0.2327(4) 0.114 Uiso 1 calc R .
C22 C 0.0667(8) -0.0620(6) 0.2821(6) 0.144(4) Uani 1 d . .
H22A H 0.0397(8) -0.1419(6) 0.2454(6) 0.215 Uiso 1 calc R .
H22B H 0.0296(8) -0.0207(6) 0.2528(6) 0.215 Uiso 1 calc R .
H22C H 0.0385(8) -0.0437(6) 0.3412(6) 0.215 Uiso 1 calc R .
C3 C 0.3092(4) 0.1416(4) 0.4395(3) 0.0551(10) Uani 1 d . .
C31 C 0.3247(5) 0.0763(4) 0.4969(4) 0.0747(15) Uani 1 d . .
H31A H 0.4006(5) 0.1147(4) 0.5416(4) 0.090 Uiso 1 calc R .
H31B H 0.3377(5) 0.0012(4) 0.4580(4) 0.090 Uiso 1 calc R .
C32 C 0.2078(7) 0.0651(7) 0.5461(6) 0.126(3) Uani 1 d . .
H32A H 0.2213(7) 0.0232(7) 0.5818(6) 0.188 Uiso 1 calc R .
H32B H 0.1327(7) 0.0257(7) 0.5020(6) 0.188 Uiso 1 calc R .
H32C H 0.1955(7) 0.1392(7) 0.5855(6) 0.188 Uiso 1 calc R .
C4 C 0.3234(4) 0.2631(3) 0.4709(3) 0.0460(9) Uani 1 d . .
C5 C 0.3922(4) 0.3470(3) 0.5522(3) 0.0465(9) Uani 1 d . .
C51 C 0.4758(4) 0.3187(3) 0.6147(3) 0.0484(9) Uani 1 d D .
C52 C 0.5955(4) 0.2953(4) 0.5950(3) 0.0574(11) Uani 1 d D .
H52A H 0.6246(4) 0.2960(4) 0.5416(3) 0.069 Uiso 1 calc R .
C53 C 0.6731(5) 0.2706(4) 0.6529(4) 0.0745(14) Uani 1 d D .
H53A H 0.7532(5) 0.2541(4) 0.6379(4) 0.089 Uiso 1 calc R .
C54 C 0.6331(6) 0.2702(5) 0.7323(4) 0.081(2) Uani 1 d D .
H54A H 0.6852(6) 0.2534(5) 0.7714(4) 0.097 Uiso 1 calc R .
C55 C 0.5143(6) 0.2951(5) 0.7533(4) 0.084(2) Uani 1 d D .
H55A H 0.4860(6) 0.2948(5) 0.8070(4) 0.101 Uiso 1 calc R .
C56 C 0.4364(5) 0.3206(5) 0.6957(3) 0.0726(14) Uani 1 d D .
H56A H 0.3573(5) 0.3391(5) 0.7115(3) 0.087 Uiso 1 calc R .
C6 C 0.3899(4) 0.4617(3) 0.5783(3) 0.0460(9) Uani 1 d . .
C7 C 0.4641(4) 0.5511(4) 0.6578(3) 0.0533(10) Uani 1 d . .
H7A H 0.5297(4) 0.5450(4) 0.6950(3) 0.064 Uiso 1 calc R .
C8 C 0.4209(4) 0.6460(4) 0.6686(3) 0.0545(10) Uani 1 d . .
H8A H 0.4511(4) 0.7178(4) 0.7151(3) 0.065 Uiso 1 calc R .
C9 C 0.3197(4) 0.6161(3) 0.5952(3) 0.0443(8) Uani 1 d . .
C10 C 0.2357(4) 0.6852(3) 0.5903(3) 0.0456(9) Uani 1 d . .
C101 C 0.2557(4) 0.8035(3) 0.6631(3) 0.0503(9) Uani 1 d D .
C102 C 0.1805(5) 0.8333(4) 0.7329(3) 0.0754(15) Uani 1 d D .
H10A H 0.1135(5) 0.7795(4) 0.7353(3) 0.090 Uiso 1 calc R .
C103 C 0.2046(7) 0.9431(5) 0.7995(4) 0.099(2) Uani 1 d D .
H10B H 0.1539(7) 0.9621(5) 0.8469(4) 0.119 Uiso 1 calc R .
C104 C 0.3007(6) 1.0241(5) 0.7973(4) 0.095(2) Uani 1 d D .
H10C H 0.3145(6) 1.0982(5) 0.8418(4) 0.114 Uiso 1 calc R .
C105 C 0.3760(6) 0.9947(4) 0.7290(4) 0.088(2) Uani 1 d D .
H10D H 0.4427(6) 1.0491(4) 0.7271(4) 0.106 Uiso 1 calc R .
C106 C 0.3547(5) 0.8852(4) 0.6624(3) 0.0710(14) Uani 1 d D .
H10E H 0.4078(5) 0.8663(4) 0.6165(3) 0.085 Uiso 1 calc R .
C11 C 0.1360(4) 0.6481(3) 0.5192(3) 0.0432(8) Uani 1 d . .
C12 C 0.0372(4) 0.7085(3) 0.5129(3) 0.0508(9) Uani 1 d . .
H12A H 0.0231(4) 0.7755(3) 0.5580(3) 0.061 Uiso 1 calc R .
C13 C -0.0316(4) 0.6499(3) 0.4295(3) 0.0505(9) Uani 1 d . .
H13A H -0.1038(4) 0.6674(3) 0.4071(3) 0.061 Uiso 1 calc R .
C14 C 0.0275(3) 0.5557(3) 0.3821(3) 0.0430(8) Uani 1 d . .
C15 C 0.0063(4) 0.4920(3) 0.2876(3) 0.0439(8) Uani 1 d . .
C151 C -0.0951(4) 0.5152(3) 0.2329(3) 0.0487(9) Uani 1 d D .
C152 C -0.0834(5) 0.6169(4) 0.2238(3) 0.0597(11) Uani 1 d D .
H15A H -0.0137(5) 0.6754(4) 0.2564(3) 0.072 Uiso 1 calc R .
C153 C -0.1728(5) 0.6335(5) 0.1673(3) 0.0748(15) Uani 1 d D .
H15B H -0.1621(5) 0.7021(5) 0.1614(3) 0.090 Uiso 1 calc R .
C154 C -0.2774(5) 0.5485(5) 0.1197(3) 0.079(2) Uani 1 d D .
H15C H -0.3373(5) 0.5586(5) 0.0809(3) 0.095 Uiso 1 calc R .
C155 C -0.2924(5) 0.4487(5) 0.1304(3) 0.076(2) Uani 1 d D .
H15D H -0.3637(5) 0.3913(5) 0.0993(3) 0.092 Uiso 1 calc R .
C156 C -0.2028(4) 0.4324(4) 0.1869(3) 0.0633(12) Uani 1 d D .
H15E H -0.2153(4) 0.3646(4) 0.1940(3) 0.076 Uiso 1 calc R .
C16 C 0.0783(4) 0.4110(3) 0.2441(3) 0.0432(8) Uani 1 d . .
C17 C 0.0946(4) 0.3632(3) 0.1477(3) 0.0480(9) Uani 1 d . .
C171 C 0.0598(5) 0.4067(4) 0.0776(3) 0.0600(11) Uani 1 d . .
H17A H 0.0625(5) 0.3496(4) 0.0170(3) 0.072 Uiso 1 calc R .
H17B H -0.0274(5) 0.4202(4) 0.0815(3) 0.072 Uiso 1 calc R .
C172 C 0.1502(6) 0.5146(6) 0.0919(4) 0.093(2) Uani 1 d . .
H17C H 0.1255(6) 0.5399(6) 0.0463(4) 0.139 Uiso 1 calc R .
H17D H 0.2365(6) 0.5012(6) 0.0871(4) 0.139 Uiso 1 calc R .
H17E H 0.1465(6) 0.5717(6) 0.1515(4) 0.139 Uiso 1 calc R .
C18 C 0.1665(4) 0.2822(3) 0.1349(3) 0.0501(9) Uani 1 d . .
C181 C 0.2304(5) 0.2283(4) 0.0504(3) 0.0624(12) Uani 1 d . .
H18A H 0.1880(5) 0.2376(4) -0.0002(3) 0.075 Uiso 1 calc R .
H18B H 0.2207(5) 0.1476(4) 0.0345(3) 0.075 Uiso 1 calc R .
C182 C 0.3727(5) 0.2812(5) 0.0654(4) 0.091(2) Uani 1 d . .
H18C H 0.4104(5) 0.2452(5) 0.0107(4) 0.136 Uiso 1 calc R .
H18D H 0.4150(5) 0.2711(5) 0.1148(4) 0.136 Uiso 1 calc R .
H18E H 0.3825(5) 0.3608(5) 0.0800(4) 0.136 Uiso 1 calc R .
C19 C 0.1885(4) 0.2744(3) 0.2222(3) 0.0479(9) Uani 1 d . .
C20 C 0.2246(4) 0.1847(3) 0.2375(3) 0.0514(10) Uani 1 d . .
C201 C 0.2397(4) 0.0809(4) 0.1578(3) 0.0607(12) Uani 1 d D .
C202 C 0.1342(5) 0.0076(4) 0.0966(3) 0.0732(14) Uani 1 d D .
H20A H 0.0526(5) 0.0245(4) 0.1048(3) 0.088 Uiso 1 calc R .
C203 C 0.1481(6) -0.0896(5) 0.0243(4) 0.101(2) Uani 1 d D .
H20B H 0.0764(6) -0.1374(5) -0.0162(4) 0.121 Uiso 1 calc R .
C204 C 0.2678(7) -0.1158(6) 0.0120(5) 0.124(3) Uani 1 d D .
H20C H 0.2773(7) -0.1822(6) -0.0361(5) 0.148 Uiso 1 calc R .
C205 C 0.3733(6) -0.0438(5) 0.0709(4) 0.116(3) Uani 1 d D .
H20D H 0.4550(6) -0.0602(5) 0.0615(4) 0.140 Uiso 1 calc R .
C206 C 0.3590(5) 0.0528(4) 0.1441(4) 0.080(2) Uani 1 d D .
H20E H 0.4309(5) 0.0996(4) 0.1847(4) 0.097 Uiso 1 calc R .
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'
Ni Ni 0.3393 1.1124 '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
N22 Ni N23 90.34(14) . . ?
N22 Ni N24 169.47(13) . . ?
N23 Ni N24 90.41(14) . . ?
N22 Ni N21 90.26(14) . . ?
N23 Ni N21 170.45(13) . . ?
N24 Ni N21 90.74(14) . . ?
C1 N21 C4 105.2(3) . . ?
C1 N21 Ni 125.9(3) . . ?
C4 N21 Ni 127.0(3) . . ?
C9 N22 C6 104.7(3) . . ?
C9 N22 Ni 127.3(3) . . ?
C6 N22 Ni 127.1(3) . . ?
C14 N23 C11 104.9(3) . . ?
C14 N23 Ni 126.4(3) . . ?
C11 N23 Ni 128.1(3) . . ?
C19 N24 C16 105.9(3) . . ?
C19 N24 Ni 124.5(3) . . ?
C16 N24 Ni 127.1(2) . . ?
N21 C1 C20 122.2(4) . . ?
N21 C1 C2 109.5(4) . . ?
C20 C1 C2 127.9(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C21 125.0(4) . . ?
C1 C2 C21 127.0(4) . . ?
C2 C21 C22 111.8(6) . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 C31 125.5(4) . . ?
C4 C3 C31 127.3(4) . . ?
C3 C31 C32 112.0(5) . . ?
N21 C4 C5 121.6(3) . . ?
N21 C4 C3 110.4(4) . . ?
C5 C4 C3 127.4(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 C51 116.5(4) . . ?
C4 C5 C51 121.6(4) . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 C5 121.1(4) . . ?
C56 C51 C5 120.4(4) . . ?
C51 C52 C53 121.2(4) . . ?
C54 C53 C52 120.5(5) . . ?
C53 C54 C55 118.8(5) . . ?
C54 C55 C56 121.0(5) . . ?
C51 C56 C55 120.1(5) . . ?
N22 C6 C5 124.6(4) . . ?
N22 C6 C7 110.8(3) . . ?
C5 C6 C7 124.1(4) . . ?
C8 C7 C6 106.9(4) . . ?
C7 C8 C9 107.5(4) . . ?
N22 C9 C10 124.2(4) . . ?
N22 C9 C8 109.9(4) . . ?
C10 C9 C8 125.2(4) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 C101 119.5(4) . . ?
C9 C10 C101 118.6(4) . . ?
C106 C101 C102 118.3(4) . . ?
C106 C101 C10 119.5(4) . . ?
C102 C101 C10 122.2(4) . . ?
C101 C102 C103 119.9(5) . . ?
C104 C103 C102 121.5(5) . . ?
C105 C104 C103 118.7(5) . . ?
C104 C105 C106 120.7(5) . . ?
C101 C106 C105 120.8(5) . . ?
C10 C11 N23 123.7(4) . . ?
C10 C11 C12 125.9(4) . . ?
N23 C11 C12 110.2(3) . . ?
C13 C12 C11 107.2(4) . . ?
C12 C13 C14 107.0(4) . . ?
N23 C14 C15 124.3(3) . . ?
N23 C14 C13 110.3(3) . . ?
C15 C14 C13 124.2(4) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 C151 120.1(3) . . ?
C14 C15 C151 118.3(3) . . ?
C156 C151 C152 117.6(4) . . ?
C156 C151 C15 120.0(4) . . ?
C152 C151 C15 122.3(4) . . ?
C151 C152 C153 121.5(5) . . ?
C154 C153 C152 119.9(5) . . ?
C153 C154 C155 119.1(5) . . ?
C154 C155 C156 120.8(5) . . ?
C151 C156 C155 120.9(5) . . ?
C15 C16 N24 122.9(3) . . ?
C15 C16 C17 127.3(4) . . ?
N24 C16 C17 109.7(3) . . ?
C18 C17 C16 106.9(4) . . ?
C18 C17 C171 125.1(4) . . ?
C16 C17 C171 127.2(4) . . ?
C172 C171 C17 111.6(4) . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 C181 124.8(4) . . ?
C19 C18 C181 127.1(4) . . ?
C18 C181 C182 111.4(4) . . ?
N24 C19 C20 122.1(4) . . ?
N24 C19 C18 109.4(4) . . ?
C20 C19 C18 127.6(4) . . ?
C1 C20 C19 122.3(4) . . ?
C1 C20 C201 118.5(4) . . ?
C19 C20 C201 119.2(4) . . ?
C206 C201 C202 117.8(4) . . ?
C206 C201 C20 120.7(4) . . ?
C202 C201 C20 121.4(4) . . ?
C203 C202 C201 121.3(5) . . ?
C202 C203 C204 119.9(5) . . ?
C203 C204 C205 119.7(5) . . ?
C204 C205 C206 120.3(6) . . ?
C201 C206 C205 121.0(5) . . ?
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
Ni N22 1.907(4) . ?
Ni N23 1.921(3) . ?
Ni N24 1.930(4) . ?
Ni N21 1.932(3) . ?
N21 C1 1.383(5) . ?
N21 C4 1.388(5) . ?
N22 C9 1.382(5) . ?
N22 C6 1.384(5) . ?
N23 C14 1.385(5) . ?
N23 C11 1.382(5) . ?
N24 C19 1.384(5) . ?
N24 C16 1.392(5) . ?
C1 C20 1.395(6) . ?
C1 C2 1.457(6) . ?
C2 C3 1.353(6) . ?
C2 C21 1.507(6) . ?
C21 C22 1.524(10) . ?
C3 C4 1.445(6) . ?
C3 C31 1.509(6) . ?
C31 C32 1.522(9) . ?
C4 C5 1.396(6) . ?
C5 C6 1.395(5) . ?
C5 C51 1.500(6) . ?
C51 C52 1.376(5) . ?
C51 C56 1.379(5) . ?
C52 C53 1.379(6) . ?
C53 C54 1.366(6) . ?
C54 C55 1.376(6) . ?
C55 C56 1.384(6) . ?
C6 C7 1.425(6) . ?
C7 C8 1.344(6) . ?
C8 C9 1.438(6) . ?
C9 C10 1.391(6) . ?
C10 C11 1.390(6) . ?
C10 C101 1.497(5) . ?
C101 C106 1.376(5) . ?
C101 C102 1.374(5) . ?
C102 C103 1.381(6) . ?
C103 C104 1.360(7) . ?
C104 C105 1.357(7) . ?
C105 C106 1.380(6) . ?
C11 C12 1.435(6) . ?
C12 C13 1.349(6) . ?
C13 C14 1.431(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.388(5) . ?
C15 C151 1.500(5) . ?
C151 C156 1.380(5) . ?
C151 C152 1.386(5) . ?
C152 C153 1.382(6) . ?
C153 C154 1.376(6) . ?
C154 C155 1.373(6) . ?
C155 C156 1.381(6) . ?
C16 C17 1.453(5) . ?
C17 C18 1.361(6) . ?
C17 C171 1.509(6) . ?
C171 C172 1.500(8) . ?
C18 C19 1.458(6) . ?
C18 C181 1.512(6) . ?
C181 C182 1.518(7) . ?
C19 C20 1.400(6) . ?
C20 C201 1.490(6) . ?
C201 C206 1.378(6) . ?
C201 C202 1.389(5) . ?
C202 C203 1.376(6) . ?
C203 C204 1.372(7) . ?
C204 C205 1.371(7) . ?
C205 C206 1.379(6) . ?
