#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323737.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_4323737
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         'C52 H44 Cu N4'
_chemical_formula_structural     'C52 H44 Cu N4'
_chemical_formula_sum            'C52 H44 Cu N4'
_chemical_formula_weight         788.45
_chemical_name_common            Cu(II)cTEtTPP
_chemical_name_systematic
; 
 (2,3,7,8-Tetraethyl-5,10,15,20-tetraphenyl- 
 porphyrinato)copper(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                113.74(2)
_cell_angle_beta                 92.77(3)
_cell_angle_gamma                99.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.471(3)
_cell_length_b                   13.201(3)
_cell_length_c                   16.211(6)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2010.5(11)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       omega-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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7308
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       fiber
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     n/d
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_obs          0.0776
_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)+(0.0774P)²+4.6951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2210
_refine_ls_wR_factor_obs         0.1713
_reflns_number_observed          4195
_reflns_number_total             7109
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_08.cif
_cod_data_source_block           ms270
_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^)+(0.0774P)^2^+4.6951P] 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^)+(0.0774P)^2^+4.6951P] 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        2010.5(10)
_cod_database_code               4323737
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
Cu Cu 0.20918(7) 0.42688(6) 0.41882(5) 0.0421(2) Uani 1 d . .
N21 N 0.1380(5) 0.3592(4) 0.2881(3) 0.0428(12) Uani 1 d . .
N22 N 0.2786(5) 0.2897(4) 0.4019(3) 0.0445(12) Uani 1 d . .
N23 N 0.3021(5) 0.5047(4) 0.5422(3) 0.0424(12) Uani 1 d . .
N24 N 0.1220(5) 0.5558(4) 0.4409(3) 0.0421(12) Uani 1 d . .
C1 C 0.0750(6) 0.4107(5) 0.2438(4) 0.0423(14) Uani 1 d . .
C2 C 0.0931(6) 0.3630(5) 0.1479(4) 0.0466(15) Uani 1 d D .
C21 C 0.0602(7) 0.4075(6) 0.0787(4) 0.059(2) Uani 1 d D .
H21A H 0.0614(7) 0.3503(6) 0.0182(4) 0.071 Uiso 1 calc R .
H21B H -0.0270(7) 0.4238(6) 0.0832(4) 0.071 Uiso 1 calc R .
C22 C 0.1550(9) 0.5126(7) 0.0928(6) 0.093(3) Uani 1 d D .
H22A H 0.1314(9) 0.5388(7) 0.0479(6) 0.139 Uiso 1 calc R .
H22B H 0.2412(9) 0.4964(7) 0.0872(6) 0.139 Uiso 1 calc R .
H22C H 0.1530(9) 0.5698(7) 0.1523(6) 0.139 Uiso 1 calc R .
C3 C 0.1636(6) 0.2801(5) 0.1351(4) 0.047(2) Uani 1 d D .
C31 C 0.2273(6) 0.2245(6) 0.0506(4) 0.061(2) Uani 1 d D .
H31A H 0.1831(6) 0.2318(6) -0.0001(4) 0.073 Uiso 1 calc R .
H31B H 0.2193(6) 0.1448(6) 0.0361(4) 0.073 Uiso 1 calc R .
C32 C 0.3713(7) 0.2789(8) 0.0649(5) 0.089(3) Uani 1 d D .
H32A H 0.4100(7) 0.2427(8) 0.0107(5) 0.133 Uiso 1 calc R .
H32B H 0.4152(7) 0.2706(8) 0.1146(5) 0.133 Uiso 1 calc R .
H32C H 0.3791(7) 0.3576(8) 0.0785(5) 0.133 Uiso 1 calc R .
C4 C 0.1828(6) 0.2724(5) 0.2218(4) 0.047(2) Uani 1 d . .
C5 C 0.2233(6) 0.1853(5) 0.2377(4) 0.054(2) Uani 1 d . .
C51 C 0.2389(6) 0.0807(6) 0.1589(5) 0.061(2) Uiso 1 d D .
C52 C 0.3618(7) 0.0549(6) 0.1455(5) 0.076(2) Uiso 1 d D .
H52A H 0.4338(7) 0.1022(6) 0.1860(5) 0.091 Uiso 1 calc R .
C53 C 0.3778(10) -0.0419(7) 0.0713(6) 0.104(3) Uiso 1 d D .
H53A H 0.4607(10) -0.0576(7) 0.0614(6) 0.125 Uiso 1 calc R .
C54 C 0.2699(9) -0.1141(9) 0.0127(7) 0.115(3) Uiso 1 d D .
H54A H 0.2806(9) -0.1789(9) -0.0362(7) 0.138 Uiso 1 calc R .
C55 C 0.1466(9) -0.0908(7) 0.0262(6) 0.094(3) Uiso 1 d D .
H55A H 0.0739(9) -0.1405(7) -0.0120(6) 0.113 Uiso 1 calc R .
C56 C 0.1333(7) 0.0079(6) 0.0974(5) 0.070(2) Uiso 1 d D .
H56A H 0.0511(7) 0.0261(6) 0.1044(5) 0.084 Uiso 1 calc R .
C6 C 0.2504(6) 0.1900(5) 0.3244(5) 0.051(2) Uani 1 d . .
C7 C 0.2673(7) 0.0976(5) 0.3497(5) 0.059(2) Uani 1 d D .
C71 C 0.2177(9) -0.0275(6) 0.2930(6) 0.097(3) Uani 1 d D .
H71A H 0.2550(9) -0.0701(6) 0.3213(6) 0.117 Uiso 1 calc R .
H71B H 0.2459(9) -0.0482(6) 0.2332(6) 0.117 Uiso 1 calc R .
C72 C 0.0697(10) -0.0580(9) 0.2833(9) 0.148(5) Uani 1 d D .
H72A H 0.0418(10) -0.1375(9) 0.2474(9) 0.223 Uiso 1 calc R .
H72B H 0.0324(10) -0.0171(9) 0.2540(9) 0.223 Uiso 1 calc R .
H72C H 0.0415(10) -0.0385(9) 0.3423(9) 0.223 Uiso 1 calc R .
C8 C 0.3167(6) 0.1430(5) 0.4383(5) 0.054(2) Uani 1 d D .
C81 C 0.3335(7) 0.0777(6) 0.4947(5) 0.071(2) Uani 1 d D .
H81A H 0.4097(7) 0.1161(6) 0.5394(5) 0.085 Uiso 1 calc R .
H81B H 0.3478(7) 0.0034(6) 0.4558(5) 0.085 Uiso 1 calc R .
C82 C 0.2150(9) 0.0659(10) 0.5428(8) 0.120(4) Uani 1 d D .
H82A H 0.2287(9) 0.0239(10) 0.5778(8) 0.180 Uiso 1 calc R .
H82B H 0.1396(9) 0.0270(10) 0.4986(8) 0.180 Uiso 1 calc R .
H82C H 0.2017(9) 0.1394(10) 0.5823(8) 0.180 Uiso 1 calc R .
C9 C 0.3298(6) 0.2647(5) 0.4700(4) 0.0465(15) Uani 1 d . .
C10 C 0.3932(6) 0.3489(5) 0.5524(4) 0.0435(14) Uani 1 d . .
C101 C 0.4781(6) 0.3201(5) 0.6136(4) 0.049(2) Uiso 1 d D .
C102 C 0.5992(6) 0.2957(5) 0.5928(4) 0.057(2) Uiso 1 d D .
H10A H 0.6285(6) 0.2970(5) 0.5400(4) 0.068 Uiso 1 calc R .
C103 C 0.6772(8) 0.2695(6) 0.6496(5) 0.075(2) Uiso 1 d D .
H10B H 0.7580(8) 0.2520(6) 0.6346(5) 0.090 Uiso 1 calc R .
C104 C 0.6346(7) 0.2693(7) 0.7280(5) 0.077(2) Uiso 1 d D .
H10C H 0.6872(7) 0.2515(7) 0.7661(5) 0.093 Uiso 1 calc R .
C105 C 0.5154(7) 0.2950(6) 0.7518(5) 0.077(2) Uiso 1 d D .
H10D H 0.4874(7) 0.2944(6) 0.8051(5) 0.093 Uiso 1 calc R .
C106 C 0.4376(7) 0.3219(6) 0.6942(4) 0.068(2) Uiso 1 d D .
H10E H 0.3578(7) 0.3413(6) 0.7102(4) 0.082 Uiso 1 calc R .
C11 C 0.3869(6) 0.4632(5) 0.5827(4) 0.0450(15) Uani 1 d . .
C12 C 0.4571(7) 0.5523(5) 0.6637(4) 0.054(2) Uani 1 d . .
H12A H 0.5224(7) 0.5463(5) 0.7015(4) 0.064 Uiso 1 calc R .
C13 C 0.4121(7) 0.6458(5) 0.6753(4) 0.052(2) Uani 1 d . .
H13A H 0.4396(7) 0.7167(5) 0.7228(4) 0.063 Uiso 1 calc R .
C14 C 0.3131(6) 0.6164(5) 0.6006(4) 0.0425(14) Uani 1 d . .
C15 C 0.2294(6) 0.6856(5) 0.5928(4) 0.0435(15) Uani 1 d . .
C151 C 0.2499(6) 0.8034(5) 0.6651(4) 0.0469(15) Uiso 1 d D .
C152 C 0.1797(8) 0.8335(6) 0.7380(5) 0.077(2) Uiso 1 d D .
H15A H 0.1143(8) 0.7804(6) 0.7427(5) 0.092 Uiso 1 calc R .
C153 C 0.2068(9) 0.9436(6) 0.8046(6) 0.094(3) Uiso 1 d D .
H15B H 0.1621(9) 0.9622(6) 0.8553(6) 0.113 Uiso 1 calc R .
C154 C 0.2974(8) 1.0248(7) 0.7972(6) 0.082(2) Uiso 1 d D .
H15C H 0.3090(8) 1.0993(7) 0.8398(6) 0.098 Uiso 1 calc R .
C155 C 0.3711(9) 0.9961(7) 0.7269(5) 0.089(3) Uiso 1 d D .
H15D H 0.4371(9) 1.0494(7) 0.7229(5) 0.107 Uiso 1 calc R .
C156 C 0.3452(7) 0.8853(5) 0.6612(5) 0.067(2) Uiso 1 d D .
H15E H 0.3943(7) 0.8660(5) 0.6128(5) 0.081 Uiso 1 calc R .
C16 C 0.1324(6) 0.6517(5) 0.5204(4) 0.0444(15) Uani 1 d . .
C17 C 0.0356(6) 0.7147(5) 0.5134(4) 0.050(2) Uani 1 d . .
H17A H 0.0218(6) 0.7818(5) 0.5582(4) 0.060 Uiso 1 calc R .
C18 C -0.0317(6) 0.6582(5) 0.4296(4) 0.050(2) Uani 1 d . .
H18A H -0.1027(6) 0.6778(5) 0.4069(4) 0.059 Uiso 1 calc R .
C19 C 0.0265(6) 0.5620(5) 0.3818(4) 0.0433(14) Uani 1 d . .
C20 C 0.0054(6) 0.4950(5) 0.2881(4) 0.0421(14) Uani 1 d . .
C201 C -0.0945(6) 0.5205(5) 0.2325(4) 0.049(2) Uiso 1 d D .
C202 C -0.0804(7) 0.6220(5) 0.2250(4) 0.056(2) Uiso 1 d D .
H20A H -0.0102(7) 0.6793(5) 0.2585(4) 0.067 Uiso 1 calc R .
C203 C -0.1686(7) 0.6401(6) 0.1685(5) 0.070(2) Uiso 1 d D .
H20B H -0.1576(7) 0.7085(6) 0.1635(5) 0.084 Uiso 1 calc R .
C204 C -0.2725(7) 0.5559(6) 0.1203(5) 0.073(2) Uiso 1 d D .
H20C H -0.3313(7) 0.5668(6) 0.0812(5) 0.088 Uiso 1 calc R .
C205 C -0.2909(8) 0.4562(6) 0.1286(5) 0.075(2) Uiso 1 d D .
H20D H -0.3628(8) 0.4002(6) 0.0960(5) 0.090 Uiso 1 calc R .
C206 C -0.2029(6) 0.4376(6) 0.1855(4) 0.061(2) Uiso 1 d D .
H20E H -0.2166(6) 0.3700(6) 0.1919(4) 0.073 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'
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
_geom_angle_publ_flag
N23 Cu N24 89.7(2) . . ?
N23 Cu N22 90.4(2) . . ?
N24 Cu N22 173.1(2) . . ?
N23 Cu N21 171.4(2) . . ?
N24 Cu N21 90.4(2) . . ?
N22 Cu N21 90.5(2) . . ?
C1 N21 C4 106.4(5) . . ?
C1 N21 Cu 126.2(4) . . ?
C4 N21 Cu 123.8(4) . . ?
C9 N22 C6 106.7(5) . . ?
C9 N22 Cu 126.2(4) . . ?
C6 N22 Cu 124.7(4) . . ?
C14 N23 C11 105.4(5) . . ?
C14 N23 Cu 127.4(4) . . ?
C11 N23 Cu 126.4(4) . . ?
C16 N24 C19 106.0(5) . . ?
C16 N24 Cu 127.6(4) . . ?
C19 N24 Cu 126.0(4) . . ?
N21 C1 C20 122.6(5) . . ?
N21 C1 C2 109.7(5) . . ?
C20 C1 C2 127.6(6) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 C21 125.6(5) . . ?
C1 C2 C21 127.0(6) . . ?
C22 C21 C2 111.5(6) . . ?
C2 C3 C4 106.9(5) . . ?
C2 C3 C31 124.3(6) . . ?
C4 C3 C31 128.0(6) . . ?
C3 C31 C32 110.6(5) . . ?
N21 C4 C5 122.5(6) . . ?
N21 C4 C3 109.6(5) . . ?
C5 C4 C3 127.4(6) . . ?
C6 C5 C4 123.3(6) . . ?
C6 C5 C51 117.2(6) . . ?
C4 C5 C51 119.5(6) . . ?
C56 C51 C52 118.3(7) . . ?
C56 C51 C5 121.9(6) . . ?
C52 C51 C5 119.8(6) . . ?
C51 C52 C53 120.3(8) . . ?
C54 C53 C52 119.8(9) . . ?
C55 C54 C53 120.6(10) . . ?
C56 C55 C54 118.8(9) . . ?
C55 C56 C51 122.1(8) . . ?
N22 C6 C5 123.3(6) . . ?
N22 C6 C7 108.2(6) . . ?
C5 C6 C7 128.3(6) . . ?
C8 C7 C6 108.1(5) . . ?
C8 C7 C71 124.4(7) . . ?
C6 C7 C71 126.7(6) . . ?
C7 C71 C72 111.7(7) . . ?
C7 C8 C9 106.3(6) . . ?
C7 C8 C81 125.5(6) . . ?
C9 C8 C81 127.5(6) . . ?
C8 C81 C82 111.6(6) . . ?
N22 C9 C10 121.9(6) . . ?
N22 C9 C8 109.9(6) . . ?
C10 C9 C8 128.1(6) . . ?
C9 C10 C11 124.3(6) . . ?
C9 C10 C101 120.1(5) . . ?
C11 C10 C101 115.6(5) . . ?
C102 C101 C106 118.9(6) . . ?
C102 C101 C10 121.0(5) . . ?
C106 C101 C10 120.0(6) . . ?
C103 C102 C101 120.8(7) . . ?
C104 C103 C102 119.5(7) . . ?
C103 C104 C105 121.4(8) . . ?
C104 C105 C106 118.7(8) . . ?
C101 C106 C105 120.6(7) . . ?
N23 C11 C10 124.3(6) . . ?
N23 C11 C12 109.8(5) . . ?
C10 C11 C12 125.6(6) . . ?
C13 C12 C11 107.6(6) . . ?
C12 C13 C14 107.2(6) . . ?
N23 C14 C15 124.1(6) . . ?
N23 C14 C13 109.8(5) . . ?
C15 C14 C13 125.7(6) . . ?
C16 C15 C14 123.4(5) . . ?
C16 C15 C151 119.1(5) . . ?
C14 C15 C151 117.5(6) . . ?
C152 C151 C156 117.7(6) . . ?
C152 C151 C15 122.7(6) . . ?
C156 C151 C15 119.6(5) . . ?
C151 C152 C153 119.9(8) . . ?
C154 C153 C152 121.4(9) . . ?
C153 C154 C155 119.6(9) . . ?
C154 C155 C156 118.6(8) . . ?
C151 C156 C155 122.7(7) . . ?
N24 C16 C15 124.3(6) . . ?
N24 C16 C17 110.0(5) . . ?
C15 C16 C17 125.6(6) . . ?
C18 C17 C16 107.1(5) . . ?
C17 C18 C19 107.6(6) . . ?
N24 C19 C20 124.3(5) . . ?
N24 C19 C18 109.0(5) . . ?
C20 C19 C18 126.1(6) . . ?
C1 C20 C19 123.7(6) . . ?
C1 C20 C201 119.0(5) . . ?
C19 C20 C201 117.2(5) . . ?
C202 C201 C206 118.7(6) . . ?
C202 C201 C20 122.6(5) . . ?
C206 C201 C20 118.7(5) . . ?
C201 C202 C203 121.3(6) . . ?
C204 C203 C202 119.1(7) . . ?
C205 C204 C203 120.9(8) . . ?
C204 C205 C206 120.4(8) . . ?
C201 C206 C205 119.6(7) . . ?
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
Cu N23 1.962(5) . ?
Cu N24 1.970(5) . ?
Cu N22 1.979(5) . ?
Cu N21 1.989(5) . ?
N21 C1 1.379(7) . ?
N21 C4 1.383(7) . ?
N22 C9 1.380(8) . ?
N22 C6 1.382(7) . ?
N23 C14 1.378(7) . ?
N23 C11 1.380(8) . ?
N24 C16 1.380(7) . ?
N24 C19 1.387(7) . ?
C1 C20 1.395(8) . ?
C1 C2 1.459(8) . ?
C2 C3 1.368(8) . ?
C2 C21 1.509(7) . ?
C21 C22 1.501(8) . ?
C3 C4 1.456(9) . ?
C3 C31 1.514(7) . ?
C31 C32 1.528(8) . ?
C4 C5 1.396(9) . ?
C5 C6 1.395(9) . ?
C5 C51 1.495(9) . ?
C51 C56 1.389(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.399(8) . ?
C53 C54 1.385(8) . ?
C54 C55 1.381(8) . ?
C55 C56 1.382(7) . ?
C6 C7 1.466(9) . ?
C7 C8 1.352(9) . ?
C7 C71 1.518(8) . ?
C71 C72 1.523(9) . ?
C8 C9 1.457(8) . ?
C8 C81 1.509(8) . ?
C81 C82 1.517(9) . ?
C9 C10 1.397(8) . ?
C10 C11 1.400(8) . ?
C10 C101 1.497(8) . ?
C101 C102 1.381(7) . ?
C101 C106 1.385(7) . ?
C102 C103 1.380(7) . ?
C103 C104 1.369(7) . ?
C104 C105 1.376(7) . ?
C105 C106 1.394(7) . ?
C11 C12 1.429(9) . ?
C12 C13 1.336(9) . ?
C13 C14 1.437(8) . ?
C14 C15 1.397(8) . ?
C15 C16 1.389(8) . ?
C15 C151 1.497(8) . ?
C151 C152 1.375(7) . ?
C151 C156 1.375(7) . ?
C152 C153 1.392(8) . ?
C153 C154 1.364(8) . ?
C154 C155 1.367(8) . ?
C155 C156 1.393(7) . ?
C16 C17 1.435(8) . ?
C17 C18 1.351(8) . ?
C18 C19 1.443(8) . ?
C19 C20 1.401(8) . ?
C20 C201 1.510(8) . ?
C201 C202 1.380(7) . ?
C201 C206 1.388(7) . ?
C202 C203 1.382(7) . ?
C203 C204 1.367(7) . ?
C204 C205 1.361(7) . ?
C205 C206 1.389(7) . ?
