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#$Date: 2023-12-04 17:11:31 +0200 (Mon, 04 Dec 2023) $
#$Revision: 287993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/11/7101183.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_7101183
loop_
_publ_author_name
'Hill, Jonathan P.'
'Wakayama, Yutaka'
'Schmitt, Wolfgang'
'Tsuruoka, Tohru'
'Nakanishi, Takashi'
'Zandler, Melvin L.'
'McCarty, Amy L.'
'D'Souza, Francis'
'Milgrom, Lionel R.'
'Ariga, Katsuhiko'
_publ_section_title
;
 Regulating the stability of 2D crystal structures using an oxidation
 state-dependent molecular conformation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2320
_journal_page_last               2322
_journal_paper_doi               10.1039/b517668a
_journal_year                    2006
_chemical_formula_sum            'C94 H122 N4 O4'
_chemical_formula_weight         1371.96
_chemical_name_common
5,10,15,20-tetrakis(3,5-di-t-butyl-4-hydroxyphenyl)porphyrin
_chemical_name_systematic
;
5,10,15,20-tetrakis(3,5-di-t-butyl-4-hydroxyphenyl)porphyrin
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.08(3)
_cell_angle_beta                 102.40(3)
_cell_angle_gamma                110.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.643(2)
_cell_length_b                   14.476(3)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    522
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      1.39
_cell_volume                     2113.5(7)
_computing_cell_refinement       'Bruker SMART Apex'
_computing_data_collection       'Bruker SMART Apex'
_computing_data_reduction        'Bruker SMART Apex'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'area detector'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17899
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3903
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517668a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101183
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.1366(2) 0.08202(16) 0.01190(15) 0.0524(6) Uani 1 1 d .
H1 H 0.1087 0.0266 -0.0225 0.079 Uiso 1 1 calc R
O2 O 1.3317(3) 0.6084(2) 0.61517(14) 0.0728(8) Uani 1 1 d .
H2 H 1.3290 0.5571 0.6336 0.109 Uiso 1 1 calc R
N1 N 0.8161(2) 0.41384(17) -0.09530(15) 0.0341(6) Uani 1 1 d .
N2 N 0.9169(2) 0.43725(18) 0.10060(16) 0.0327(6) Uani 1 1 d .
C1 C 0.7839(3) 0.4170(2) -0.18614(19) 0.0334(7) Uani 1 1 d .
C2 C 0.6373(3) 0.3574(2) -0.2274(2) 0.0383(7) Uani 1 1 d .
H2A H 0.5889 0.3473 -0.2881 0.046 Uiso 1 1 calc R
C3 C 0.5834(3) 0.3193(2) -0.16252(19) 0.0380(7) Uani 1 1 d .
H3 H 0.4905 0.2781 -0.1700 0.046 Uiso 1 1 calc R
C4 C 0.6939(3) 0.3530(2) -0.07936(18) 0.0333(7) Uani 1 1 d .
C5 C 0.6788(3) 0.3294(2) 0.00444(18) 0.0312(7) Uani 1 1 d .
C6 C 0.7837(3) 0.3687(2) 0.08711(18) 0.0326(7) Uani 1 1 d .
C7 C 0.7708(3) 0.3462(2) 0.1735(2) 0.0367(7) Uani 1 1 d .
H7 H 0.6921 0.2999 0.1839 0.044 Uiso 1 1 calc R
C8 C 0.8910(3) 0.4029(2) 0.2368(2) 0.0354(7) Uani 1 1 d .
C9 C 0.9856(3) 0.4608(2) 0.19150(18) 0.0334(7) Uani 1 1 d .
C10 C 1.1243(3) 0.5291(2) 0.23250(18) 0.0330(7) Uani 1 1 d .
C11 C 0.5366(3) 0.2615(2) 0.00693(19) 0.0356(7) Uani 1 1 d .
C12 C 0.4700(3) 0.1628(2) -0.04475(19) 0.0365(7) Uani 1 1 d .
H12 H 0.5162 0.1384 -0.0808 0.044 Uiso 1 1 calc R
C13 C 0.3372(3) 0.0995(2) -0.04442(19) 0.0363(7) Uani 1 1 d .
C14 C 0.2710(3) 0.1392(2) 0.0111(2) 0.0383(7) Uani 1 1 d .
C15 C 0.3346(3) 0.2370(2) 0.06685(19) 0.0351(7) Uani 1 1 d .
C16 C 0.4667(3) 0.2956(2) 0.0617(2) 0.0373(7) Uani 1 1 d .
H16 H 0.5109 0.3612 0.0968 0.045 Uiso 1 1 calc R
C17 C 1.1786(3) 0.5461(2) 0.33314(18) 0.0352(7) Uani 1 1 d .
C18 C 1.1820(3) 0.4687(2) 0.3768(2) 0.0376(7) Uani 1 1 d .
C19 C 1.2312(3) 0.4843(2) 0.47135(19) 0.0419(8) Uani 1 1 d .
C20 C 1.2809(3) 0.5846(3) 0.52146(19) 0.0463(8) Uani 1 1 d .
C21 C 1.2837(3) 0.6660(2) 0.4801(2) 0.0418(8) Uani 1 1 d .
C22 C 1.2296(3) 0.6441(2) 0.3868(2) 0.0388(7) Uani 1 1 d .
C23 C 0.2665(3) -0.0099(2) -0.1033(2) 0.0443(8) Uani 1 1 d .
C24 C 0.3653(5) -0.0368(3) -0.1513(3) 0.0587(11) Uani 1 1 d .
C25 C 0.1388(4) -0.0201(3) -0.1779(3) 0.0595(10) Uani 1 1 d .
C26 C 0.2264(5) -0.0875(3) -0.0442(3) 0.0583(10) Uani 1 1 d .
C27 C 0.2646(3) 0.2783(2) 0.1308(2) 0.0458(8) Uani 1 1 d .
C28 C 0.3632(4) 0.3839(3) 0.1899(3) 0.0624(11) Uani 1 1 d .
C29 C 0.1353(4) 0.2902(4) 0.0761(3) 0.0651(11) Uani 1 1 d .
C30 C 0.2272(5) 0.2101(4) 0.1975(3) 0.0681(12) Uani 1 1 d .
C31 C 1.3464(4) 0.7756(3) 0.5353(2) 0.0584(10) Uani 1 1 d .
C32 C 1.2693(7) 0.7908(4) 0.6063(4) 0.0889(16) Uani 1 1 d .
C33 C 1.3372(6) 0.8494(3) 0.4735(3) 0.0733(13) Uani 1 1 d .
C34 C 1.5031(5) 0.8039(3) 0.5804(3) 0.0973(16) Uani 1 1 d .
H34A H 1.5134 0.7590 0.6198 0.146 Uiso 1 1 calc R
H34B H 1.5442 0.8722 0.6154 0.146 Uiso 1 1 calc R
H34C H 1.5492 0.7982 0.5339 0.146 Uiso 1 1 calc R
C35 C 1.2302(4) 0.3960(3) 0.5177(2) 0.0515(9) Uani 1 1 d .
C36 C 1.1739(6) 0.2967(3) 0.4469(3) 0.0671(12) Uani 1 1 d .
C37 C 1.3772(6) 0.4107(5) 0.5710(4) 0.0780(14) Uani 1 1 d .
C38 C 1.1315(6) 0.3818(4) 0.5793(3) 0.0756(13) Uani 1 1 d .
C39 C -0.3075(5) 0.5847(3) 0.1362(4) 0.0986(16) Uani 1 1 d .
H39A H -0.4013 0.5804 0.1295 0.148 Uiso 1 1 calc R
H39B H -0.2855 0.5470 0.1801 0.148 Uiso 1 1 calc R
H39C H -0.2995 0.5572 0.0785 0.148 Uiso 1 1 calc R
C40 C -0.2089(5) 0.6919(4) 0.1677(4) 0.0933(15) Uani 1 1 d .
H40A H -0.2348 0.7297 0.1241 0.112 Uiso 1 1 calc R
H40B H -0.2187 0.7190 0.2256 0.112 Uiso 1 1 calc R
C41 C -0.0614(5) 0.7081(4) 0.1790(3) 0.0842(13) Uani 1 1 d .
H41A H -0.0539 0.6735 0.1233 0.101 Uiso 1 1 calc R
H41B H -0.0329 0.6768 0.2277 0.101 Uiso 1 1 calc R
C42 C 0.0405(5) 0.8179(4) 0.2005(4) 0.0958(15) Uani 1 1 d .
H42A H 0.0038 0.8515 0.1568 0.115 Uiso 1 1 calc R
H42B H 0.0424 0.8497 0.2603 0.115 Uiso 1 1 calc R
C43 C 0.1868(5) 0.8371(3) 0.1997(3) 0.0897(14) Uani 1 1 d .
H43A H 0.2220 0.8000 0.2402 0.108 Uiso 1 1 calc R
H43B H 0.1863 0.8101 0.1386 0.108 Uiso 1 1 calc R
C44 C 0.2839(6) 0.9438(4) 0.2270(4) 0.119(2) Uani 1 1 d .
H44A H 0.3753 0.9489 0.2243 0.178 Uiso 1 1 calc R
H44B H 0.2880 0.9710 0.2882 0.178 Uiso 1 1 calc R
H44C H 0.2518 0.9812 0.1865 0.178 Uiso 1 1 calc R
C45 C 1.2896(17) 0.1192(12) 0.6293(11) 0.097(5) Uiso 0.50 1 d P
C47 C 1.0486(14) 0.0281(10) 0.5417(9) 0.107(4) Uiso 0.50 1 d P
C46A C 1.1914(16) 0.0465(11) 0.5575(11) 0.126(4) Uiso 0.50 1 d P
C47A C 1.110(2) 0.0141(15) 0.4886(15) 0.188(7) Uiso 0.50 1 d P
C46 C 1.112(3) 0.0647(16) 0.5892(15) 0.188(8) Uiso 0.50 1 d P
C45A C 1.3238(18) 0.1089(13) 0.6313(11) 0.108(6) Uiso 0.50 1 d P
H1A H 0.950(5) 0.468(3) 0.063(3) 0.101(16) Uiso 1 1 d .
H8 H 0.912(3) 0.404(2) 0.302(2) 0.042(8) Uiso 1 1 d .
H18 H 1.145(3) 0.397(2) 0.3391(19) 0.038(8) Uiso 1 1 d .
H22 H 1.226(3) 0.695(2) 0.351(2) 0.044(9) Uiso 1 1 d .
H24A H 0.448(4) -0.033(3) -0.112(3) 0.069(13) Uiso 1 1 d .
H24C H 0.312(3) -0.104(3) -0.191(2) 0.055(10) Uiso 1 1 d .
H24B H 0.390(3) 0.004(3) -0.198(2) 0.056(10) Uiso 1 1 d .
H25A H 0.066(4) -0.006(3) -0.154(3) 0.086(14) Uiso 1 1 d .
H25B H 0.167(4) 0.029(3) -0.218(3) 0.081(13) Uiso 1 1 d .
H25C H 0.095(4) -0.098(3) -0.220(3) 0.078(11) Uiso 1 1 d .
H26A H 0.155(4) -0.088(3) -0.011(2) 0.066(11) Uiso 1 1 d .
H26B H 0.304(6) -0.093(4) 0.000(4) 0.122(19) Uiso 1 1 d .
H26C H 0.190(4) -0.160(3) -0.080(3) 0.071(11) Uiso 1 1 d .
H28A H 0.454(4) 0.382(3) 0.227(3) 0.074(12) Uiso 1 1 d .
H28B H 0.400(4) 0.441(3) 0.148(3) 0.080(12) Uiso 1 1 d .
H28C H 0.307(4) 0.406(3) 0.232(2) 0.070(11) Uiso 1 1 d .
H29A H 0.062(4) 0.221(3) 0.032(3) 0.087(13) Uiso 1 1 d .
H29B H 0.069(5) 0.303(3) 0.118(3) 0.099(14) Uiso 1 1 d .
H29C H 0.156(5) 0.339(4) 0.042(3) 0.099(17) Uiso 1 1 d .
H30A H 0.163(5) 0.139(4) 0.161(3) 0.108(17) Uiso 1 1 d .
H30B H 0.173(5) 0.244(3) 0.244(3) 0.104(14) Uiso 1 1 d .
H30C H 0.316(5) 0.207(3) 0.231(3) 0.093(15) Uiso 1 1 d .
H32A H 1.145(9) 0.766(6) 0.589(6) 0.24(4) Uiso 1 1 d .
H32B H 1.275(5) 0.751(3) 0.645(3) 0.086(16) Uiso 1 1 d .
H32C H 1.315(5) 0.872(4) 0.641(3) 0.105(15) Uiso 1 1 d .
H33A H 1.391(4) 0.845(3) 0.427(3) 0.070(12) Uiso 1 1 d .
H33B H 1.374(4) 0.919(3) 0.508(2) 0.068(11) Uiso 1 1 d .
H33C H 1.225(5) 0.833(3) 0.443(3) 0.105(16) Uiso 1 1 d .
H36A H 1.172(4) 0.245(3) 0.477(3) 0.066(11) Uiso 1 1 d .
H36B H 1.073(4) 0.280(3) 0.407(2) 0.063(11) Uiso 1 1 d .
H36C H 1.229(4) 0.299(3) 0.403(3) 0.077(13) Uiso 1 1 d .
H37A H 1.424(5) 0.402(4) 0.523(4) 0.115(19) Uiso 1 1 d .
H37B H 1.368(5) 0.349(4) 0.598(3) 0.107(16) Uiso 1 1 d .
H37C H 1.427(5) 0.468(4) 0.609(4) 0.11(2) Uiso 1 1 d .
H38A H 1.028(6) 0.368(4) 0.541(4) 0.14(2) Uiso 1 1 d .
H38B H 1.160(5) 0.429(3) 0.628(3) 0.085(15) Uiso 1 1 d .
H38C H 1.120(4) 0.315(3) 0.601(3) 0.084(13) Uiso 1 1 d .
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'
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
C1 N1 C4 106.7(2) . .
C6 N2 C9 108.7(2) . .
N1 C1 C10 126.7(3) . 2_765
N1 C1 C2 109.0(2) . .
C10 C1 C2 124.3(3) 2_765 .
C3 C2 C1 107.5(3) . .
C2 C3 C4 108.0(3) . .
N1 C4 C5 126.0(3) . .
N1 C4 C3 108.8(2) . .
C5 C4 C3 125.1(3) . .
C6 C5 C4 125.2(3) . .
C6 C5 C11 117.2(2) . .
C4 C5 C11 117.5(2) . .
N2 C6 C5 126.3(2) . .
N2 C6 C7 107.4(2) . .
C5 C6 C7 126.3(3) . .
C8 C7 C6 108.5(3) . .
C7 C8 C9 107.6(3) . .
N2 C9 C10 125.9(3) . .
N2 C9 C8 107.8(2) . .
C10 C9 C8 126.4(2) . .
C1 C10 C9 125.3(3) 2_765 .
C1 C10 C17 117.2(3) 2_765 .
C9 C10 C17 117.5(2) . .
C16 C11 C12 117.7(3) . .
C16 C11 C5 120.5(3) . .
C12 C11 C5 121.8(3) . .
C13 C12 C11 122.4(3) . .
C12 C13 C14 117.1(3) . .
C12 C13 C23 120.8(3) . .
C14 C13 C23 122.1(2) . .
O1 C14 C15 116.7(3) . .
O1 C14 C13 120.2(3) . .
C15 C14 C13 123.1(3) . .
C16 C15 C14 116.1(3) . .
C16 C15 C27 121.0(3) . .
C14 C15 C27 122.9(2) . .
C15 C16 C11 123.5(3) . .
C18 C17 C22 117.9(3) . .
C18 C17 C10 122.6(3) . .
C22 C17 C10 119.5(3) . .
C17 C18 C19 122.7(3) . .
C18 C19 C20 116.7(3) . .
C18 C19 C35 121.2(3) . .
C20 C19 C35 122.2(3) . .
O2 C20 C21 115.8(3) . .
O2 C20 C19 121.4(3) . .
C21 C20 C19 122.8(3) . .
C22 C21 C20 117.1(3) . .
C22 C21 C31 120.9(3) . .
C20 C21 C31 122.0(3) . .
C21 C22 C17 122.8(3) . .
C25 C23 C26 111.0(3) . .
C25 C23 C24 106.9(3) . .
C26 C23 C24 106.1(3) . .
C25 C23 C13 110.0(3) . .
C26 C23 C13 111.1(3) . .
C24 C23 C13 111.5(3) . .
C30 C27 C29 110.9(3) . .
C30 C27 C15 110.7(3) . .
C29 C27 C15 110.8(3) . .
C30 C27 C28 106.0(3) . .
C29 C27 C28 106.5(3) . .
C15 C27 C28 111.7(3) . .
C33 C31 C32 106.5(4) . .
C33 C31 C21 111.3(3) . .
C32 C31 C21 112.2(3) . .
C33 C31 C34 106.9(4) . .
C32 C31 C34 111.7(4) . .
C21 C31 C34 108.2(3) . .
C37 C35 C36 106.2(4) . .
C37 C35 C19 111.9(3) . .
C36 C35 C19 110.9(3) . .
C37 C35 C38 111.3(4) . .
C36 C35 C38 106.4(4) . .
C19 C35 C38 109.9(3) . .
C41 C40 C39 114.4(4) . .
C40 C41 C42 115.6(4) . .
C43 C42 C41 117.1(4) . .
C44 C43 C42 115.3(5) . .
C46A C45 C46 42.2(9) . .
C46 C47 C47A 104(3) . .
C46 C47 C47 175(3) . 2_756
C47A C47 C47 71.1(16) . 2_756
C46 C47 C46A 54.7(19) . .
C47A C47 C46A 51.2(13) . .
C47 C47 C46A 121.5(17) 2_756 .
C46 C47 C47A 137(3) . 2_756
C47A C47 C47A 119.0(17) . 2_756
C47 C47 C47A 47.9(10) 2_756 2_756
C46A C47 C47A 166.9(16) . 2_756
C47A C46A C46 90.1(19) . .
C47A C46A C45 157.3(19) . .
C46 C46A C45 84.7(18) . .
C47A C46A C47 54.3(12) . .
C46 C46A C47 36.9(12) . .
C45 C46A C47 121.1(15) . .
C47A C46A C45A 162.3(19) . .
C46 C46A C45A 99.7(19) . .
C45 C46A C45A 16.6(10) . .
C47 C46A C45A 136.5(16) . .
C46A C47A C47 74.5(17) . .
C46A C47A C47 134(2) . 2_756
C47 C47A C47 61.0(17) . 2_756
C46A C47A C46 45.2(12) . .
C47 C47A C46 30.4(11) . .
C47 C47A C46 91(2) 2_756 .
C47 C46 C46A 88(2) . .
C47 C46 C47A 45.3(18) . .
C46A C46 C47A 44.7(12) . .
C47 C46 C45 141(3) . .
C46A C46 C45 53.0(14) . .
C47A C46 C45 95.3(17) . .
C47 C46 C45A 135(3) . .
C46A C46 C45A 46.6(15) . .
C47A C46 C45A 90.3(16) . .
C45 C46 C45A 8.6(9) . .
C46A C45A C46 33.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C14 1.381(3) .
O2 C20 1.378(4) .
N1 C1 1.376(3) .
N1 C4 1.382(3) .
N2 C6 1.367(4) .
N2 C9 1.368(4) .
C1 C10 1.404(4) 2_765
C1 C2 1.440(4) .
C2 C3 1.337(4) .
C3 C4 1.433(4) .
C4 C5 1.401(4) .
C5 C6 1.397(4) .
C5 C11 1.498(4) .
C6 C7 1.430(4) .
C7 C8 1.337(4) .
C8 C9 1.432(4) .
C9 C10 1.404(4) .
C10 C1 1.404(4) 2_765
C10 C17 1.487(4) .
C11 C16 1.391(4) .
C11 C12 1.392(4) .
C12 C13 1.388(4) .
C13 C14 1.406(4) .
C13 C23 1.552(4) .
C14 C15 1.405(4) .
C15 C16 1.388(4) .
C15 C27 1.537(4) .
C17 C18 1.383(4) .
C17 C22 1.402(4) .
C18 C19 1.395(4) .
C19 C20 1.410(4) .
C19 C35 1.536(5) .
C20 C21 1.402(5) .
C21 C22 1.376(4) .
C21 C31 1.537(5) .
C23 C25 1.527(5) .
C23 C26 1.533(5) .
C23 C24 1.535(5) .
C27 C30 1.528(5) .
C27 C29 1.529(5) .
C27 C28 1.544(5) .
C31 C33 1.529(6) .
C31 C32 1.537(6) .
C31 C34 1.543(6) .
C35 C37 1.528(6) .
C35 C36 1.529(5) .
C35 C38 1.539(6) .
C39 C40 1.481(6) .
C40 C41 1.471(6) .
C41 C42 1.521(6) .
C42 C43 1.486(6) .
C43 C44 1.470(6) .
C45 C46A 1.37(2) .
C45 C46 1.70(3) .
C47 C46 0.84(2) .
C47 C47A 1.19(2) .
C47 C47 1.40(3) 2_756
C47 C46A 1.41(2) .
C47 C47A 1.51(2) 2_756
C46A C47A 1.14(2) .
C46A C46 1.15(2) .
C46A C45A 1.50(2) .
C47A C47 1.51(2) 2_756
C47A C46 1.62(3) .
C46 C45A 2.04(3) .
