#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/34/7213404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213404
loop_
_publ_author_name
'Kohmoto, Shigeo'
'Masu, Hyuma'
'Tatsuno, Chuya'
'Kishikawa, Keiki'
'Yamamoto, Makoto'
'Yamaguchi, Kentaro'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Diastereoselective intramolecular [4 + 4]
 photocycloaddition reaction of
 N-(naphthylcarbonyl)anthracene-9-carboxamides: temperature effects and
 reversal of diastereoselectivity
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              4464
_journal_paper_doi               10.1039/b005142j
_journal_year                    2000
_chemical_formula_moiety         'C34 H25 N O2 '
_chemical_formula_sum            'C34 H25 N O2'
_chemical_formula_weight         479.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Sep  5 18:21:26 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.294(2)
_cell_length_b                   15.467(2)
_cell_length_c                   12.047(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      17.1
_cell_volume                     2477.1(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.06406
_diffrn_orient_matrix_UB_12      0.00555
_diffrn_orient_matrix_UB_13      -0.04292
_diffrn_orient_matrix_UB_21      0.02214
_diffrn_orient_matrix_UB_22      0.05784
_diffrn_orient_matrix_UB_23      -0.02790
_diffrn_orient_matrix_UB_31      0.03263
_diffrn_orient_matrix_UB_32      -0.02835
_diffrn_orient_matrix_UB_33      -0.06534
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2584
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         69.12
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     335
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0887
_refine_ls_shift/esd_max         0.0435
_refine_ls_shift/esd_mean        0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00141|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0896
_reflns_number_observed          1589
_reflns_number_total             2584
_reflns_observed_criterion       >0.7sigma(I)
_cod_data_source_file            b005142jsup1.cif
_cod_data_source_block           compound_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 'w = 1/[\s^2^(Fo) +
0.00141|Fo|^2^]' 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) + 0.00141|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2477.0(5)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C34 H25 N O2 '
_cod_database_code               7213404
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,   -y,1/2+z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_occupancy
O1 0.8226(5) 0.0887(5) 0.7977(6) 0.058(2) Uani d 1.00
O2 1.1634(4) 0.0910(4) 0.8366(5) 0.046(2) Uani d 1.00
N1 0.9946(6) 0.0959(5) 0.7939(6) 0.042(2) Uani d 1.00
C1 0.9996(7) 0.1244(7) 0.6770(9) 0.053(3) Uani d 1.00
C2 1.0746(9) 0.1994(6) 0.6576(9) 0.059(3) Uani d 1.00
C3 1.0168(7) 0.0448(7) 0.6051(8) 0.051(3) Uani d 1.00
C4 0.9355(8) -0.0002(8) 0.565(1) 0.064(4) Uani d 1.00
C5 0.945(1) -0.0775(8) 0.507(1) 0.080(5) Uani d 1.00
C6 1.040(1) -0.1091(8) 0.485(1) 0.083(5) Uani d 1.00
C7 1.123(1) -0.065(1) 0.523(1) 0.083(5) Uani d 1.00
C8 1.1096(9) 0.0071(9) 0.583(1) 0.076(4) Uani d 1.00
C9 0.9020(7) 0.0770(6) 0.8422(8) 0.043(3) Uani d 1.00
C10 0.9201(7) 0.0372(7) 0.9563(9) 0.044(3) Uani d 1.00
C11 0.8657(6) 0.0878(6) 1.0455(8) 0.037(3) Uani d 1.00
C12 0.8351(7) 0.1725(6) 1.0381(9) 0.043(3) Uani d 1.00
C13 0.7881(7) 0.2123(7) 1.1235(10) 0.056(4) Uani d 1.00
C14 0.7793(7) 0.1669(8) 1.2260(9) 0.052(3) Uani d 1.00
C15 0.8124(7) 0.0884(8) 1.2391(9) 0.051(3) Uani d 1.00
C16 0.8571(7) 0.0437(6) 1.1463(9) 0.044(3) Uani d 1.00
C17 0.8977(7) -0.0469(7) 1.1582(8) 0.047(3) Uani d 1.00
C18 0.8673(7) -0.0951(6) 1.0525(9) 0.046(3) Uani d 1.00
C19 0.8760(7) -0.0548(6) 0.9581(8) 0.035(3) Uani d 1.00
C20 1.0767(7) 0.0775(6) 0.8594(8) 0.036(3) Uani d 1.00
C21 1.0399(7) 0.0366(6) 0.9711(8) 0.037(3) Uani d 1.00
C22 1.0732(6) 0.0838(6) 1.0723(9) 0.042(3) Uani d 1.00
C23 1.1060(8) 0.1740(6) 1.0690(9) 0.048(3) Uani d 1.00
C24 1.1281(7) 0.2140(6) 1.1674(8) 0.045(3) Uani d 1.00
C25 1.1139(8) 0.1729(7) 1.2698(9) 0.056(4) Uani d 1.00
C26 1.0816(8) 0.0904(7) 1.2706(9) 0.055(3) Uani d 1.00
C27 1.0599(7) 0.0473(7) 1.1718(9) 0.047(3) Uani d 1.00
C28 1.0181(8) -0.0460(6) 1.1742(8) 0.046(3) Uani d 1.00
C29 1.0693(7) -0.0992(7) 1.0810(7) 0.044(3) Uani d 1.00
C30 1.0990(8) -0.1794(7) 1.099(1) 0.062(4) Uani d 1.00
C31 1.1418(9) -0.2274(7) 1.007(1) 0.064(4) Uani d 1.00
C32 1.1557(8) -0.1881(7) 0.907(1) 0.059(4) Uani d 1.00
C33 1.1238(7) -0.1008(7) 0.8931(9) 0.052(3) Uani d 1.00
C34 1.0822(6) -0.0549(6) 0.9779(8) 0.038(3) Uani d 1.00
H1 0.9299 0.1444 0.6497 0.0423 Uiso calc 1.00
H2 1.0558 0.2460 0.7117 0.0790 Uiso calc 1.00
H3 1.1448 0.1791 0.6634 0.0556 Uiso calc 1.00
H4 1.0796 0.2244 0.5763 0.1087 Uiso calc 1.00
H5 0.8800 0.0168 0.5819 0.0503 Uiso calc 1.00
H6 0.8792 -0.1249 0.4662 0.0774 Uiso calc 1.00
H7 1.0345 -0.1432 0.4257 0.1318 Uiso calc 1.00
H8 1.1865 -0.0853 0.5120 0.1324 Uiso calc 1.00
H9 1.1654 0.0420 0.6262 0.0970 Uiso calc 1.00
H10 0.8380 0.2024 0.9902 0.0605 Uiso calc 1.00
H11 0.7633 0.2633 1.1205 0.0294 Uiso calc 1.00
H12 0.7493 0.1935 1.2914 0.0983 Uiso calc 1.00
H13 0.8172 0.0500 1.3104 0.1040 Uiso calc 1.00
H14 0.8674 -0.0692 1.2049 0.0121 Uiso calc 1.00
H15 0.8299 -0.1419 1.0683 0.0384 Uiso calc 1.00
H16 0.8542 -0.0720 0.8856 0.0212 Uiso calc 1.00
H17 1.1145 0.2001 1.0024 0.0411 Uiso calc 1.00
H18 1.1523 0.2763 1.1639 0.0497 Uiso calc 1.00
H19 1.1421 0.2011 1.3463 0.0887 Uiso calc 1.00
H20 1.0737 0.0566 1.3614 0.0621 Uiso calc 1.00
H21 1.0325 -0.0640 1.2600 0.0437 Uiso calc 1.00
H22 1.1010 -0.2117 1.1707 0.0430 Uiso calc 1.00
H23 1.1742 -0.2842 1.0392 0.0473 Uiso calc 1.00
H24 1.1670 -0.2196 0.8390 0.0486 Uiso calc 1.00
H25 1.1276 -0.0800 0.8239 0.0385 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 136 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 100 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 4 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 8 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -3 -5
0 -2 -5
-1 -3 -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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(9) 120.0(8) 1_555 1_555 1_555 yes
C(1) N(1) C(20) 125.0(8) 1_555 1_555 1_555 yes
C(9) N(1) C(20) 114.7(7) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 113.3(8) 1_555 1_555 1_555 yes
N(1) C(1) C(3) 108.0(8) 1_555 1_555 1_555 yes
N(1) C(1) H(1) 110.7(9) 1_555 1_555 1_555 no
C(2) C(1) C(3) 115.0(9) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 107.8(9) 1_555 1_555 1_555 no
C(3) C(1) H(1) 101.3(8) 1_555 1_555 1_555 no
C(1) C(2) H(2) 106.2(9) 1_555 1_555 1_555 no
C(1) C(2) H(3) 111.0(9) 1_555 1_555 1_555 no
C(1) C(2) H(4) 117.1(10) 1_555 1_555 1_555 no
H(2) C(2) H(3) 114(1) 1_555 1_555 1_555 no
H(2) C(2) H(4) 110.9(9) 1_555 1_555 1_555 no
H(3) C(2) H(4) 97.1(9) 1_555 1_555 1_555 no
C(1) C(3) C(4) 119.5(9) 1_555 1_555 1_555 yes
C(1) C(3) C(8) 125(1) 1_555 1_555 1_555 yes
C(4) C(3) C(8) 114(1) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 122(1) 1_555 1_555 1_555 yes
C(3) C(4) H(5) 117(1) 1_555 1_555 1_555 no
C(5) C(4) H(5) 119(1) 1_555 1_555 1_555 no
C(4) C(5) C(6) 118(1) 1_555 1_555 1_555 yes
C(4) C(5) H(6) 130(1) 1_555 1_555 1_555 no
C(6) C(5) H(6) 110(1) 1_555 1_555 1_555 no
C(5) C(6) C(7) 119(1) 1_555 1_555 1_555 yes
C(5) C(6) H(7) 106(1) 1_555 1_555 1_555 no
C(7) C(6) H(7) 129(1) 1_555 1_555 1_555 no
C(6) C(7) C(8) 119(1) 1_555 1_555 1_555 yes
C(6) C(7) H(8) 121(1) 1_555 1_555 1_555 no
C(8) C(7) H(8) 118(1) 1_555 1_555 1_555 no
C(3) C(8) C(7) 124(1) 1_555 1_555 1_555 yes
C(3) C(8) H(9) 108(1) 1_555 1_555 1_555 no
C(7) C(8) H(9) 127(1) 1_555 1_555 1_555 no
O(1) C(9) N(1) 124.1(9) 1_555 1_555 1_555 yes
O(1) C(9) C(10) 127.1(9) 1_555 1_555 1_555 yes
N(1) C(9) C(10) 108.7(8) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 110.9(8) 1_555 1_555 1_555 yes
C(9) C(10) C(19) 109.0(8) 1_555 1_555 1_555 yes
C(9) C(10) C(21) 105.0(8) 1_555 1_555 1_555 yes
C(11) C(10) C(19) 106.7(8) 1_555 1_555 1_555 yes
C(11) C(10) C(21) 113.5(8) 1_555 1_555 1_555 yes
C(19) C(10) C(21) 111.8(8) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 126.0(10) 1_555 1_555 1_555 yes
C(10) C(11) C(16) 113.8(9) 1_555 1_555 1_555 yes
C(12) C(11) C(16) 119.8(9) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 121.4(10) 1_555 1_555 1_555 yes
C(11) C(12) H(10) 129(1) 1_555 1_555 1_555 no
C(13) C(12) H(10) 109(1) 1_555 1_555 1_555 no
C(12) C(13) C(14) 118.3(9) 1_555 1_555 1_555 yes
C(12) C(13) H(11) 124(1) 1_555 1_555 1_555 no
C(14) C(13) H(11) 117(1) 1_555 1_555 1_555 no
C(13) C(14) C(15) 122.4(10) 1_555 1_555 1_555 yes
C(13) C(14) H(12) 121(1) 1_555 1_555 1_555 no
C(15) C(14) H(12) 115(1) 1_555 1_555 1_555 no
C(14) C(15) C(16) 119(1) 1_555 1_555 1_555 yes
C(14) C(15) H(13) 130(1) 1_555 1_555 1_555 no
C(16) C(15) H(13) 109(1) 1_555 1_555 1_555 no
C(11) C(16) C(15) 118.2(9) 1_555 1_555 1_555 yes
C(11) C(16) C(17) 120.4(9) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 121(1) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 106.2(9) 1_555 1_555 1_555 yes
C(16) C(17) C(28) 111.0(8) 1_555 1_555 1_555 yes
C(16) C(17) H(14) 107.3(10) 1_555 1_555 1_555 no
C(18) C(17) C(28) 111.5(8) 1_555 1_555 1_555 yes
C(18) C(17) H(14) 104(1) 1_555 1_555 1_555 no
C(28) C(17) H(14) 115(1) 1_555 1_555 1_555 no
C(17) C(18) C(19) 118.1(8) 1_555 1_555 1_555 yes
C(17) C(18) H(15) 111(1) 1_555 1_555 1_555 no
C(19) C(18) H(15) 128(1) 1_555 1_555 1_555 no
C(10) C(19) C(18) 119.2(9) 1_555 1_555 1_555 yes
C(10) C(19) H(16) 111.0(9) 1_555 1_555 1_555 no
C(18) C(19) H(16) 129.6(9) 1_555 1_555 1_555 no
O(2) C(20) N(1) 126.3(8) 1_555 1_555 1_555 yes
O(2) C(20) C(21) 124.5(9) 1_555 1_555 1_555 yes
N(1) C(20) C(21) 109.2(7) 1_555 1_555 1_555 yes
C(10) C(21) C(20) 102.2(8) 1_555 1_555 1_555 yes
C(10) C(21) C(22) 112.5(8) 1_555 1_555 1_555 yes
C(10) C(21) C(34) 112.2(8) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 114.4(8) 1_555 1_555 1_555 yes
C(20) C(21) C(34) 107.8(8) 1_555 1_555 1_555 yes
C(22) C(21) C(34) 107.6(8) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 122.3(9) 1_555 1_555 1_555 yes
C(21) C(22) C(27) 119.2(9) 1_555 1_555 1_555 yes
C(23) C(22) C(27) 117.8(10) 1_555 1_555 1_555 yes
C(22) C(23) C(24) 118.1(9) 1_555 1_555 1_555 yes
C(22) C(23) H(17) 119(1) 1_555 1_555 1_555 no
C(24) C(23) H(17) 122(1) 1_555 1_555 1_555 no
C(23) C(24) C(25) 121.9(9) 1_555 1_555 1_555 yes
C(23) C(24) H(18) 117.4(10) 1_555 1_555 1_555 no
C(25) C(24) H(18) 120.6(10) 1_555 1_555 1_555 no
C(24) C(25) C(26) 118(1) 1_555 1_555 1_555 yes
C(24) C(25) H(19) 121.2(10) 1_555 1_555 1_555 no
C(26) C(25) H(19) 118(1) 1_555 1_555 1_555 no
C(25) C(26) C(27) 120(1) 1_555 1_555 1_555 yes
C(25) C(26) H(20) 116(1) 1_555 1_555 1_555 no
C(27) C(26) H(20) 122(1) 1_555 1_555 1_555 no
C(22) C(27) C(26) 122(1) 1_555 1_555 1_555 yes
C(22) C(27) C(28) 117.3(10) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 120.3(10) 1_555 1_555 1_555 yes
C(17) C(28) C(27) 111.3(8) 1_555 1_555 1_555 yes
C(17) C(28) C(29) 110.2(8) 1_555 1_555 1_555 yes
C(17) C(28) H(21) 106.6(8) 1_555 1_555 1_555 no
C(27) C(28) C(29) 108.9(8) 1_555 1_555 1_555 yes
C(27) C(28) H(21) 101.2(8) 1_555 1_555 1_555 no
C(29) C(28) H(21) 118.4(8) 1_555 1_555 1_555 no
C(28) C(29) C(30) 120.9(9) 1_555 1_555 1_555 yes
C(28) C(29) C(34) 115.4(9) 1_555 1_555 1_555 yes
C(30) C(29) C(34) 123(1) 1_555 1_555 1_555 yes
C(29) C(30) C(31) 118(1) 1_555 1_555 1_555 yes
C(29) C(30) H(22) 128(1) 1_555 1_555 1_555 no
C(31) C(30) H(22) 113.4(10) 1_555 1_555 1_555 no
C(30) C(31) C(32) 120.1(10) 1_555 1_555 1_555 yes
C(30) C(31) H(23) 107(1) 1_555 1_555 1_555 no
C(32) C(31) H(23) 130(1) 1_555 1_555 1_555 no
C(31) C(32) C(33) 119(1) 1_555 1_555 1_555 yes
C(31) C(32) H(24) 123(1) 1_555 1_555 1_555 no
C(33) C(32) H(24) 115(1) 1_555 1_555 1_555 no
C(32) C(33) C(34) 121(1) 1_555 1_555 1_555 yes
C(32) C(33) H(25) 115(1) 1_555 1_555 1_555 no
C(34) C(33) H(25) 122(1) 1_555 1_555 1_555 no
C(21) C(34) C(29) 116.5(9) 1_555 1_555 1_555 yes
C(21) C(34) C(33) 126.4(10) 1_555 1_555 1_555 yes
C(29) C(34) C(33) 116.9(9) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(9) 1.20(1) 1_555 1_555 yes
O(2) C(20) 1.204(10) 1_555 1_555 yes
N(1) C(1) 1.48(1) 1_555 1_555 yes
N(1) C(9) 1.39(1) 1_555 1_555 yes
N(1) C(20) 1.38(1) 1_555 1_555 yes
C(1) C(2) 1.55(1) 1_555 1_555 yes
C(1) C(3) 1.52(1) 1_555 1_555 yes
C(3) C(4) 1.37(1) 1_555 1_555 yes
C(3) C(8) 1.39(1) 1_555 1_555 yes
C(4) C(5) 1.39(2) 1_555 1_555 yes
C(5) C(6) 1.39(2) 1_555 1_555 yes
C(6) C(7) 1.37(2) 1_555 1_555 yes
C(7) C(8) 1.34(2) 1_555 1_555 yes
C(9) C(10) 1.53(1) 1_555 1_555 yes
C(10) C(11) 1.51(1) 1_555 1_555 yes
C(10) C(19) 1.54(1) 1_555 1_555 yes
C(10) C(21) 1.60(1) 1_555 1_555 yes
C(11) C(12) 1.37(1) 1_555 1_555 yes
C(11) C(16) 1.40(1) 1_555 1_555 yes
C(12) C(13) 1.35(1) 1_555 1_555 yes
C(13) C(14) 1.42(2) 1_555 1_555 yes
C(14) C(15) 1.30(1) 1_555 1_555 yes
C(15) C(16) 1.44(1) 1_555 1_555 yes
C(16) C(17) 1.51(1) 1_555 1_555 yes
C(17) C(18) 1.53(1) 1_555 1_555 yes
C(17) C(28) 1.61(1) 1_555 1_555 yes
C(18) C(19) 1.30(1) 1_555 1_555 yes
C(20) C(21) 1.57(1) 1_555 1_555 yes
C(21) C(22) 1.49(1) 1_555 1_555 yes
C(21) C(34) 1.53(1) 1_555 1_555 yes
C(22) C(23) 1.46(1) 1_555 1_555 yes
C(22) C(27) 1.34(1) 1_555 1_555 yes
C(23) C(24) 1.37(1) 1_555 1_555 yes
C(24) C(25) 1.40(1) 1_555 1_555 yes
C(25) C(26) 1.35(1) 1_555 1_555 yes
C(26) C(27) 1.39(1) 1_555 1_555 yes
C(27) C(28) 1.55(1) 1_555 1_555 yes
C(28) C(29) 1.55(1) 1_555 1_555 yes
C(29) C(30) 1.32(1) 1_555 1_555 yes
C(29) C(34) 1.43(1) 1_555 1_555 yes
C(30) C(31) 1.45(2) 1_555 1_555 yes
C(31) C(32) 1.36(2) 1_555 1_555 yes
C(32) C(33) 1.43(1) 1_555 1_555 yes
C(33) C(34) 1.36(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) C(15) 3.35(1) 1_555 2_654
O(1) C(17) 3.44(1) 1_555 2_654
O(2) C(13) 3.50(1) 1_555 3_557
C(14) C(30) 3.57(1) 1_555 4_757
C(25) C(32) 3.49(2) 1_555 2_755
