#------------------------------------------------------------------------------
#$Date: 2015-03-12 05:28:40 +0200 (Thu, 12 Mar 2015) $
#$Revision: 133847 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060553.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_4060553
loop_
_publ_author_name
'Yeung, Siu Kwan'
'Chan, Kin Shing'
_publ_section_title
;
1,2-Rearrangements of β-Nitrogen-Substituted (Porphyrinato)rhodium(III) Ethyls
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2561
_journal_page_last               2563
_journal_paper_doi               10.1021/om0501475
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C54 H46 N5 O Rh'
_chemical_formula_weight         883.87
_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                94.28(3)
_cell_angle_beta                 100.58(3)
_cell_angle_gamma                113.76(3)
_cell_formula_units_Z            2
_cell_length_a                   13.263(3)
_cell_length_b                   13.699(3)
_cell_length_c                   14.462(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2331.5(8)
_computing_cell_refinement       'BIOTEX RIGAKU'
_computing_data_collection       'RAXIS-IIC RIGAKU'
_computing_data_reduction        'BIOTEX RIGAKU'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'RAXIS-IIC RIGAKU'
_diffrn_measurement_method       IP
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7725
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.038
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1586P)²+1.7311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                7533
_reflns_number_total             7725
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060553
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.47968(3) 0.80035(3) 0.50051(2) 0.04767(18) Uani 1 1 d . . .
O1 O 0.3388(5) 0.5720(5) 0.7797(4) 0.1023(15) Uani 1 1 d . . .
N1 N 0.5957(3) 0.8528(3) 0.6263(3) 0.0519(9) Uani 1 1 d . . .
N2 N 0.4129(3) 0.8997(3) 0.5428(3) 0.0518(9) Uani 1 1 d . . .
N3 N 0.3597(3) 0.7468(3) 0.3767(3) 0.0513(8) Uani 1 1 d . . .
N4 N 0.5553(3) 0.7120(3) 0.4520(3) 0.0527(9) Uani 1 1 d . . .
N5 N 0.2383(4) 0.5862(4) 0.6396(3) 0.0691(11) Uani 1 1 d . . .
C1 C 0.6800(4) 0.8183(4) 0.6540(3) 0.0553(11) Uani 1 1 d . . .
C2 C 0.7292(4) 0.8561(4) 0.7543(3) 0.0601(11) Uani 1 1 d . . .
H2A H 0.7867 0.8432 0.7906 0.072 Uiso 1 1 calc R . .
C3 C 0.6766(4) 0.9141(4) 0.7866(3) 0.0577(11) Uani 1 1 d . . .
H3A H 0.6906 0.9472 0.8490 0.069 Uiso 1 1 calc R . .
C4 C 0.5956(4) 0.9143(4) 0.7065(3) 0.0529(10) Uani 1 1 d . . .
C5 C 0.5312(4) 0.9746(4) 0.7066(3) 0.0518(10) Uani 1 1 d . . .
C6 C 0.5399(4) 1.0396(4) 0.7988(3) 0.0532(10) Uani 1 1 d . . .
C7 C 0.6400(4) 1.1185(4) 0.8535(3) 0.0609(12) Uani 1 1 d . . .
H7A H 0.7061 1.1353 0.8321 0.073 Uiso 1 1 calc R . .
C8 C 0.6448(5) 1.1734(5) 0.9397(4) 0.0674(13) Uani 1 1 d . . .
H8A H 0.7140 1.2260 0.9753 0.081 Uiso 1 1 calc R . .
C9 C 0.5487(5) 1.1513(5) 0.9734(4) 0.0669(13) Uani 1 1 d . . .
C10 C 0.4478(5) 1.0737(6) 0.9179(4) 0.0754(15) Uani 1 1 d . . .
H10A H 0.3816 1.0585 0.9388 0.090 Uiso 1 1 calc R . .
C11 C 0.4420(5) 1.0177(5) 0.8319(4) 0.0644(12) Uani 1 1 d . . .
H11A H 0.3727 0.9653 0.7962 0.077 Uiso 1 1 calc R . .
C12 C 0.5552(8) 1.2142(7) 1.0683(5) 0.095(2) Uani 1 1 d . . .
H12A H 0.6324 1.2644 1.0960 0.143 Uiso 1 1 calc R . .
H12B H 0.5284 1.1646 1.1111 0.143 Uiso 1 1 calc R . .
H12C H 0.5090 1.2529 1.0572 0.143 Uiso 1 1 calc R . .
C13 C 0.4545(4) 0.9749(4) 0.6265(3) 0.0522(10) Uani 1 1 d . . .
C14 C 0.3987(4) 1.0451(4) 0.6204(3) 0.0552(10) Uani 1 1 d . . .
H14A H 0.4144 1.1046 0.6653 0.066 Uiso 1 1 calc R . .
C15 C 0.3190(4) 1.0090(4) 0.5374(3) 0.0553(10) Uani 1 1 d . . .
H15A H 0.2697 1.0393 0.5153 0.066 Uiso 1 1 calc R . .
C16 C 0.3237(4) 0.9157(4) 0.4892(3) 0.0517(10) Uani 1 1 d . . .
C17 C 0.2472(4) 0.8463(4) 0.4083(3) 0.0520(10) Uani 1 1 d . . .
C18 C 0.1376(4) 0.8570(4) 0.3781(3) 0.0534(10) Uani 1 1 d . . .
C19 C 0.0712(4) 0.8517(4) 0.4425(4) 0.0606(11) Uani 1 1 d . . .
H19A H 0.0967 0.8447 0.5049 0.073 Uiso 1 1 calc R . .
C20 C -0.0333(4) 0.8565(5) 0.4165(4) 0.0639(12) Uani 1 1 d . . .
H20A H -0.0754 0.8542 0.4618 0.077 Uiso 1 1 calc R . .
C21 C -0.0743(4) 0.8647(5) 0.3236(4) 0.0642(12) Uani 1 1 d . . .
C22 C -0.0070(4) 0.8716(5) 0.2593(4) 0.0634(12) Uani 1 1 d . . .
H22A H -0.0327 0.8781 0.1967 0.076 Uiso 1 1 calc R . .
C23 C 0.0982(4) 0.8688(4) 0.2860(4) 0.0606(11) Uani 1 1 d . . .
H23A H 0.1422 0.8750 0.2416 0.073 Uiso 1 1 calc R . .
C24 C -0.1884(5) 0.8663(6) 0.2928(6) 0.0859(19) Uani 1 1 d . . .
H24A H -0.2025 0.8721 0.2264 0.129 Uiso 1 1 calc R . .
H24B H -0.1894 0.9272 0.3296 0.129 Uiso 1 1 calc R . .
H24C H -0.2462 0.8008 0.3030 0.129 Uiso 1 1 calc R . .
C25 C 0.2629(4) 0.7642(4) 0.3573(3) 0.0518(10) Uani 1 1 d . . .
C26 C 0.1842(4) 0.6889(4) 0.2749(4) 0.0593(11) Uani 1 1 d . . .
H26A H 0.1115 0.6817 0.2491 0.071 Uiso 1 1 calc R . .
C27 C 0.2350(4) 0.6307(4) 0.2419(4) 0.0602(11) Uani 1 1 d . . .
H27A H 0.2043 0.5772 0.1882 0.072 Uiso 1 1 calc R . .
C28 C 0.3453(4) 0.6660(4) 0.3046(3) 0.0546(10) Uani 1 1 d . . .
C29 C 0.4239(4) 0.6249(4) 0.2951(3) 0.0549(11) Uani 1 1 d . . .
C30 C 0.3991(4) 0.5486(4) 0.2041(4) 0.0570(11) Uani 1 1 d . . .
C31 C 0.3887(5) 0.5840(5) 0.1172(4) 0.0681(13) Uani 1 1 d . . .
H31A H 0.3970 0.6545 0.1154 0.082 Uiso 1 1 calc R . .
C32 C 0.3662(5) 0.5161(5) 0.0333(4) 0.0737(15) Uani 1 1 d . . .
H32A H 0.3591 0.5419 -0.0242 0.088 Uiso 1 1 calc R . .
C33 C 0.3541(5) 0.4129(5) 0.0323(4) 0.0713(15) Uani 1 1 d . . .
C34 C 0.3661(5) 0.3757(5) 0.1190(4) 0.0692(13) Uani 1 1 d . . .
H34A H 0.3580 0.3052 0.1201 0.083 Uiso 1 1 calc R . .
C35 C 0.3905(5) 0.4448(5) 0.2042(4) 0.0635(12) Uani 1 1 d . . .
H35A H 0.4011 0.4205 0.2619 0.076 Uiso 1 1 calc R . .
C36 C 0.3292(6) 0.3381(6) -0.0614(5) 0.094(2) Uani 1 1 d . . .
H36A H 0.3251 0.3765 -0.1139 0.141 Uiso 1 1 calc R . .
H36B H 0.2584 0.2762 -0.0690 0.141 Uiso 1 1 calc R . .
H36C H 0.3887 0.3149 -0.0601 0.141 Uiso 1 1 calc R . .
C37 C 0.5233(4) 0.6485(4) 0.3643(3) 0.0545(10) Uani 1 1 d . . .
C38 C 0.6065(4) 0.6085(5) 0.3553(4) 0.0627(12) Uani 1 1 d . . .
H38A H 0.6061 0.5657 0.3021 0.075 Uiso 1 1 calc R . .
C39 C 0.6848(4) 0.6444(5) 0.4379(4) 0.0628(12) Uani 1 1 d . . .
H39A H 0.7484 0.6304 0.4521 0.075 Uiso 1 1 calc R . .
C40 C 0.6545(4) 0.7081(4) 0.5006(4) 0.0566(11) Uani 1 1 d . . .
C41 C 0.7106(4) 0.7563(4) 0.5948(4) 0.0555(11) Uani 1 1 d . . .
C42 C 0.8172(4) 0.7436(4) 0.6359(3) 0.0558(11) Uani 1 1 d . . .
C43 C 0.8186(5) 0.6468(5) 0.6502(4) 0.0667(13) Uani 1 1 d . . .
H43A H 0.7519 0.5836 0.6323 0.080 Uiso 1 1 calc R . .
C44 C 0.9207(5) 0.6427(5) 0.6920(4) 0.0743(15) Uani 1 1 d . . .
H44A H 0.9201 0.5760 0.7012 0.089 Uiso 1 1 calc R . .
C45 C 1.0196(5) 0.7317(6) 0.7193(4) 0.0725(15) Uani 1 1 d . . .
C46 C 1.0187(5) 0.8305(5) 0.7023(4) 0.0763(15) Uani 1 1 d . . .
H46A H 1.0863 0.8928 0.7188 0.092 Uiso 1 1 calc R . .
C47 C 0.9211(4) 0.8377(5) 0.6621(4) 0.0675(13) Uani 1 1 d . . .
H47A H 0.9227 0.9045 0.6518 0.081 Uiso 1 1 calc R . .
C48 C 1.1300(6) 0.7287(8) 0.7688(6) 0.106(3) Uani 1 1 d . . .
H48A H 1.1165 0.6556 0.7756 0.160 Uiso 1 1 calc R . .
H48B H 1.1580 0.7730 0.8306 0.160 Uiso 1 1 calc R . .
H48C H 1.1850 0.7556 0.7312 0.160 Uiso 1 1 calc R . .
C49 C 0.3828(5) 0.6666(4) 0.5505(4) 0.0635(12) Uani 1 1 d . . .
H49A H 0.3277 0.6139 0.4969 0.076 Uiso 1 1 calc R . .
H49B H 0.4313 0.6348 0.5803 0.076 Uiso 1 1 calc R . .
C50 C 0.3208(5) 0.6881(5) 0.6215(5) 0.0739(15) Uani 1 1 d . . .
H50A H 0.3748 0.7291 0.6808 0.089 Uiso 1 1 calc R . .
H50B H 0.2821 0.7309 0.5969 0.089 Uiso 1 1 calc R . .
C51 C 0.1280(6) 0.5321(6) 0.5768(6) 0.091(2) Uani 1 1 d . . .
H51A H 0.1333 0.5085 0.5137 0.110 Uiso 1 1 calc R . .
H51B H 0.0900 0.5796 0.5717 0.110 Uiso 1 1 calc R . .
C52 C 0.0649(7) 0.4360(7) 0.6217(8) 0.114(3) Uani 1 1 d . . .
H52A H -0.0024 0.4396 0.6358 0.137 Uiso 1 1 calc R . .
H52B H 0.0423 0.3690 0.5790 0.137 Uiso 1 1 calc R . .
C53 C 0.1433(7) 0.4419(6) 0.7092(6) 0.096(2) Uani 1 1 d . . .
H53A H 0.1562 0.3770 0.7075 0.115 Uiso 1 1 calc R . .
H53B H 0.1126 0.4488 0.7640 0.115 Uiso 1 1 calc R . .
C54 C 0.2529(6) 0.5401(5) 0.7158(5) 0.0739(15) Uani 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'
Rh Rh -1.1178 0.9187 '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
N2 Rh1 N4 174.57(15) . . ?
N2 Rh1 N1 89.36(16) . . ?
N4 Rh1 N1 91.08(16) . . ?
N2 Rh1 N3 89.59(16) . . ?
N4 Rh1 N3 90.09(16) . . ?
N1 Rh1 N3 178.26(13) . . ?
N2 Rh1 C49 98.27(19) . . ?
N4 Rh1 C49 87.14(19) . . ?
N1 Rh1 C49 90.5(2) . . ?
N3 Rh1 C49 88.3(2) . . ?
C4 N1 C1 106.3(4) . . ?
C4 N1 Rh1 127.2(3) . . ?
C1 N1 Rh1 125.7(3) . . ?
C13 N2 C16 106.2(4) . . ?
C13 N2 Rh1 126.9(3) . . ?
C16 N2 Rh1 126.6(3) . . ?
C25 N3 C28 106.3(4) . . ?
C25 N3 Rh1 126.4(3) . . ?
C28 N3 Rh1 125.8(3) . . ?
C37 N4 C40 106.7(4) . . ?
C37 N4 Rh1 127.3(3) . . ?
C40 N4 Rh1 125.9(3) . . ?
C54 N5 C51 114.3(5) . . ?
C54 N5 C50 125.3(5) . . ?
C51 N5 C50 120.2(5) . . ?
C41 C1 N1 125.4(4) . . ?
C41 C1 C2 125.7(5) . . ?
N1 C1 C2 108.9(4) . . ?
C3 C2 C1 107.8(4) . . ?
C2 C3 C4 107.0(4) . . ?
N1 C4 C5 124.4(4) . . ?
N1 C4 C3 109.9(4) . . ?
C5 C4 C3 125.5(4) . . ?
C13 C5 C4 124.2(4) . . ?
C13 C5 C6 116.6(4) . . ?
C4 C5 C6 119.2(4) . . ?
C7 C6 C11 117.9(4) . . ?
C7 C6 C5 123.4(4) . . ?
C11 C6 C5 118.7(4) . . ?
C6 C7 C8 121.5(5) . . ?
C9 C8 C7 121.0(5) . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 C12 120.3(6) . . ?
C10 C9 C12 122.0(6) . . ?
C9 C10 C11 121.9(5) . . ?
C10 C11 C6 120.1(5) . . ?
N2 C13 C5 124.6(4) . . ?
N2 C13 C14 109.4(4) . . ?
C5 C13 C14 125.7(4) . . ?
C15 C14 C13 107.4(4) . . ?
C14 C15 C16 108.2(4) . . ?
C17 C16 N2 124.7(5) . . ?
C17 C16 C15 126.7(4) . . ?
N2 C16 C15 108.4(4) . . ?
C16 C17 C25 124.3(4) . . ?
C16 C17 C18 116.7(4) . . ?
C25 C17 C18 118.9(4) . . ?
C19 C18 C23 117.8(4) . . ?
C19 C18 C17 119.9(4) . . ?
C23 C18 C17 122.2(4) . . ?
C18 C19 C20 121.8(5) . . ?
C21 C20 C19 120.2(5) . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 C24 120.7(6) . . ?
C20 C21 C24 121.3(5) . . ?
C21 C22 C23 121.6(5) . . ?
C18 C23 C22 120.5(5) . . ?
N3 C25 C17 124.6(4) . . ?
N3 C25 C26 109.4(4) . . ?
C17 C25 C26 125.9(4) . . ?
C27 C26 C25 107.5(4) . . ?
C26 C27 C28 107.8(4) . . ?
C29 C28 N3 125.7(4) . . ?
C29 C28 C27 125.5(4) . . ?
N3 C28 C27 108.8(4) . . ?
C28 C29 C37 124.5(4) . . ?
C28 C29 C30 117.4(4) . . ?
C37 C29 C30 118.1(4) . . ?
C35 C30 C31 117.8(5) . . ?
C35 C30 C29 122.4(5) . . ?
C31 C30 C29 119.7(5) . . ?
C32 C31 C30 120.9(6) . . ?
C33 C32 C31 121.7(6) . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 C36 121.3(6) . . ?
C34 C33 C36 120.1(6) . . ?
C33 C34 C35 119.8(6) . . ?
C30 C35 C34 121.2(5) . . ?
N4 C37 C29 125.2(4) . . ?
N4 C37 C38 109.3(4) . . ?
C29 C37 C38 125.4(5) . . ?
C39 C38 C37 107.2(4) . . ?
C38 C39 C40 108.8(4) . . ?
C41 C40 N4 124.9(4) . . ?
C41 C40 C39 127.1(5) . . ?
N4 C40 C39 108.0(4) . . ?
C1 C41 C40 126.1(5) . . ?
C1 C41 C42 116.4(4) . . ?
C40 C41 C42 117.5(4) . . ?
C43 C42 C47 118.3(5) . . ?
C43 C42 C41 123.6(5) . . ?
C47 C42 C41 118.1(5) . . ?
C42 C43 C44 119.9(6) . . ?
C45 C44 C43 122.5(6) . . ?
C44 C45 C46 117.6(5) . . ?
C44 C45 C48 122.8(6) . . ?
C46 C45 C48 119.6(6) . . ?
C47 C46 C45 121.6(6) . . ?
C46 C47 C42 120.1(6) . . ?
C50 C49 Rh1 114.5(4) . . ?
N5 C50 C49 110.4(5) . . ?
N5 C51 C52 105.1(6) . . ?
C53 C52 C51 106.2(6) . . ?
C52 C53 C54 107.1(6) . . ?
O1 C54 N5 126.3(6) . . ?
O1 C54 C53 126.4(7) . . ?
N5 C54 C53 107.4(6) . . ?
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
Rh1 N2 2.014(4) . ?
Rh1 N4 2.019(4) . ?
Rh1 N1 2.020(4) . ?
Rh1 N3 2.023(4) . ?
Rh1 C49 2.043(5) . ?
O1 C54 1.223(8) . ?
N1 C4 1.383(6) . ?
N1 C1 1.387(6) . ?
N2 C13 1.393(6) . ?
N2 C16 1.395(6) . ?
N3 C25 1.382(6) . ?
N3 C28 1.391(6) . ?
N4 C37 1.373(6) . ?
N4 C40 1.396(6) . ?
N5 C54 1.332(8) . ?
N5 C51 1.432(8) . ?
N5 C50 1.465(7) . ?
C1 C41 1.383(7) . ?
C1 C2 1.438(7) . ?
C2 C3 1.358(7) . ?
C3 C4 1.429(7) . ?
C4 C5 1.407(7) . ?
C5 C13 1.396(7) . ?
C5 C6 1.508(6) . ?
C6 C7 1.373(7) . ?
C6 C11 1.392(7) . ?
C7 C8 1.384(7) . ?
C8 C9 1.376(8) . ?
C9 C10 1.378(9) . ?
C9 C12 1.533(8) . ?
C10 C11 1.385(7) . ?
C13 C14 1.428(7) . ?
C14 C15 1.352(7) . ?
C15 C16 1.439(7) . ?
C16 C17 1.386(7) . ?
C17 C25 1.405(7) . ?
C17 C18 1.507(6) . ?
C18 C19 1.383(7) . ?
C18 C23 1.385(7) . ?
C19 C20 1.397(7) . ?
C20 C21 1.385(8) . ?
C21 C22 1.386(7) . ?
C21 C24 1.507(7) . ?
C22 C23 1.395(7) . ?
C25 C26 1.437(7) . ?
C26 C27 1.345(7) . ?
C27 C28 1.440(7) . ?
C28 C29 1.391(7) . ?
C29 C37 1.403(7) . ?
C29 C30 1.513(6) . ?
C30 C35 1.379(8) . ?
C30 C31 1.384(8) . ?
C31 C32 1.379(8) . ?
C32 C33 1.356(9) . ?
C33 C34 1.394(9) . ?
C33 C36 1.534(7) . ?
C34 C35 1.397(7) . ?
C37 C38 1.437(7) . ?
C38 C39 1.338(7) . ?
C39 C40 1.430(7) . ?
C40 C41 1.394(7) . ?
C41 C42 1.513(6) . ?
C42 C43 1.364(8) . ?
C42 C47 1.417(8) . ?
C43 C44 1.403(8) . ?
C44 C45 1.346(9) . ?
C45 C46 1.397(9) . ?
C45 C48 1.526(8) . ?
C46 C47 1.363(8) . ?
C49 C50 1.509(7) . ?
C51 C52 1.515(10) . ?
C52 C53 1.458(12) . ?
C53 C54 1.512(10) . ?
