#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:22:40 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020632
loop_
_publ_author_name
'Seidel, Rüdiger W.'
'Goddard, Richard'
'Mayer-Gall, Thomas'
'Oppel, Iris M.'
_publ_section_title
;
 A synchrotron study of
 [5,10,15,20-tetrakis(3-cyanophenyl)porphyrinato-κ⁴N⁵,N¹⁰,N¹⁵,N²⁰]copper(II)
 nitrobenzene trisolvate at 80K
;
_journal_coeditor_code           YP3128
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               866
_journal_paper_doi               10.1107/S2053229616015515
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C48 H24 N8)], 3C6 H5 N O2'
_chemical_formula_moiety         'C48 H24 Cu N8, 3(C6 H5 N O2)'
_chemical_formula_sum            'C66 H39 Cu N11 O6'
_chemical_formula_weight         1145.62
_chemical_name_systematic
;
5,10,15,20-tetrakis(3-cyanophenyl)porphyrinatocopper(II) nitrobenzene trisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.37(3)
_cell_angle_beta                 94.85(10)
_cell_angle_gamma                96.85(8)
_cell_formula_units_Z            1
_cell_length_a                   8.234(4)
_cell_length_b                   11.872(9)
_cell_length_c                   14.212(7)
_cell_measurement_reflns_used    34070
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      23.723
_cell_measurement_theta_min      1.180
_cell_volume                     1326.8(14)
_computing_cell_refinement
;
XDS (Kabsch, 2010)
;
_computing_data_collection
;
P11 Crystallography Control (Meents et al.,  2013)
;
_computing_data_reduction
;
XDS (Kabsch, 2010)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
enCIFer (Allen et al.,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007) and EDMA (Palatinus et al.,
2012)'
;
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
P11 beamline at PETRA III with Pilatus 6M detector (Kraft et al.,
2009)
;
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56305
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43137
_diffrn_reflns_theta_full        19.745
_diffrn_reflns_theta_max         23.723
_diffrn_reflns_theta_min         1.180
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XDS; Kabsch, 2010)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             589
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+2.9063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                7176
_reflns_number_total             7802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3128sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020632.cif.'
_cod_database_code               2020632
_cod_database_fobs_code          2020632
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.0000 0.5000 0.5000 0.00671(8) Uani d 1 . .
N N1 0.6994(2) 0.32906(15) 0.95871(12) 0.0144(3) Uani d 1 . .
N N2 0.5750(2) -0.08604(15) 0.23767(14) 0.0190(3) Uani d 1 . .
N N21 0.02618(18) 0.58412(12) 0.64199(10) 0.0059(2) Uani d 1 . .
N N22 0.09972(18) 0.36511(12) 0.53325(10) 0.0066(2) Uani d 1 . .
C C1 -0.0107(2) 0.69490(14) 0.68306(12) 0.0070(3) Uani d 1 . .
C C2 0.0317(2) 0.72614(15) 0.78785(12) 0.0105(3) Uani d 1 . .
H H2 0.0167 0.7971 0.8327 0.013 Uiso calc 1 . .
C C3 0.0970(2) 0.63481(15) 0.81011(12) 0.0093(3) Uani d 1 . .
H H3 0.1386 0.6304 0.8733 0.011 Uiso calc 1 . .
C C4 0.0909(2) 0.54588(14) 0.71940(11) 0.0065(3) Uani d 1 . .
C C5 0.1438(2) 0.43677(14) 0.71330(11) 0.0061(3) Uani d 1 . .
C C6 0.1465(2) 0.35264(14) 0.62531(12) 0.0073(3) Uani d 1 . .
C C7 0.1955(2) 0.23842(15) 0.61857(13) 0.0114(3) Uani d 1 . .
H H7 0.2324 0.2086 0.6715 0.014 Uiso calc 1 . .
C C8 0.1785(2) 0.18180(15) 0.52180(13) 0.0121(3) Uani d 1 . .
H H8 0.2018 0.1048 0.4942 0.014 Uiso calc 1 . .
C C9 0.1184(2) 0.26042(14) 0.46891(12) 0.0081(3) Uani d 1 . .
C C10 0.0780(2) 0.23160(14) 0.36749(12) 0.0071(3) Uani d 1 . .
C C51 0.3989(2) 0.36336(14) 0.91937(12) 0.0074(3) Uani d 1 . .
C C52 0.3537(2) 0.38807(14) 0.83029(12) 0.0077(3) Uani d 1 . .
H H52 0.4323 0.3912 0.7854 0.009 Uiso calc 1 . .
C C53 0.1939(2) 0.40814(13) 0.80724(11) 0.0063(3) Uani d 1 . .
C C54 0.0792(2) 0.40126(14) 0.87430(12) 0.0074(3) Uani d 1 . .
H H54 -0.0307 0.4138 0.8591 0.009 Uiso calc 1 . .
C C55 0.1251(2) 0.37619(15) 0.96280(12) 0.0090(3) Uani d 1 . .
H H55 0.0461 0.3717 1.0072 0.011 Uiso calc 1 . .
C C56 0.2850(2) 0.35780(15) 0.98655(12) 0.0094(3) Uani d 1 . .
H H56 0.3166 0.3418 1.0472 0.011 Uiso calc 1 . .
C C57 0.5659(2) 0.34414(15) 0.94157(12) 0.0101(3) Uani d 1 . .
C C101 0.2809(2) -0.02879(14) 0.24570(12) 0.0085(3) Uani d 1 . .
C C102 0.2607(2) 0.08212(14) 0.30248(12) 0.0082(3) Uani d 1 . .
H H102 0.3541 0.1363 0.3363 0.010 Uiso calc 1 . .
C C103 0.1031(2) 0.11283(14) 0.30923(12) 0.0074(3) Uani d 1 . .
C C104 -0.0328(2) 0.03053(14) 0.25935(12) 0.0090(3) Uani d 1 . .
H H104 -0.1408 0.0502 0.2644 0.011 Uiso calc 1 . .
C C105 -0.0118(2) -0.07955(15) 0.20254(13) 0.0104(3) Uani d 1 . .
H H105 -0.1053 -0.1341 0.1693 0.012 Uiso calc 1 . .
C C106 0.1452(2) -0.10993(14) 0.19439(13) 0.0099(3) Uani d 1 . .
H H106 0.1603 -0.1843 0.1548 0.012 Uiso calc 1 . .
C C107 0.4445(2) -0.06028(15) 0.24046(14) 0.0124(3) Uani d 1 . .
O O1 0.3979(3) 0.43185(19) 0.34409(16) 0.0379(5) Uani d 1 . .
O O2 0.2887(2) 0.50260(17) 0.23127(13) 0.0279(4) Uani d 1 . .
N N3 0.3365(2) 0.50953(18) 0.31689(15) 0.0236(4) Uani d 1 . .
C C11 0.3205(3) 0.6179(2) 0.39096(16) 0.0206(4) Uani d 1 . .
C C12 0.3550(3) 0.6213(2) 0.48943(17) 0.0260(5) Uani d 1 . .
H H12 0.3869 0.5552 0.5086 0.031 Uiso calc 1 . .
C C13 0.3415(3) 0.7241(3) 0.55864(17) 0.0302(6) Uani d 1 . .
H H13 0.3645 0.7289 0.6263 0.036 Uiso calc 1 . .
C C14 0.2944(3) 0.8202(2) 0.52978(18) 0.0308(5) Uani d 1 . .
H H14 0.2863 0.8905 0.5776 0.037 Uiso calc 1 . .
C C15 0.2591(3) 0.8136(2) 0.43061(18) 0.0288(5) Uani d 1 . .
H H15 0.2259 0.8793 0.4112 0.035 Uiso calc 1 . .
C C16 0.2721(3) 0.7120(2) 0.36030(16) 0.0232(4) Uani d 1 . .
H H16 0.2483 0.7070 0.2927 0.028 Uiso calc 1 . .
O O3 0.2297(14) 0.1246(8) 0.0730(7) 0.054(3) Uiso d 0.261(5) A -1
O O4 0.1129(11) -0.0405(8) -0.0211(7) 0.047(2) Uiso d 0.261(5) A -1
N N4 0.2302(11) 0.0300(8) 0.0159(7) 0.032(2) Uiso d 0.261(5) A -1
C C21 0.3953(6) -0.0015(6) -0.0055(5) 0.0237(19) Uiso d 0.261(5) A -1
C C22 0.4071(6) -0.1080(5) -0.0709(4) 0.0148(16) Uiso d 0.261(5) A -1
H H22 0.3100 -0.1594 -0.1029 0.018 Uiso calc 0.261(5) A -1
C C23 0.5609(9) -0.1392(5) -0.0897(4) 0.0233(18) Uiso d 0.261(5) A -1
H H23 0.5689 -0.2119 -0.1344 0.028 Uiso calc 0.261(5) A -1
C C24 0.7029(6) -0.0639(7) -0.0430(6) 0.0197(18) Uiso d 0.261(5) A -1
H H24 0.8080 -0.0853 -0.0558 0.024 Uiso calc 0.261(5) A -1
C C25 0.6912(7) 0.0425(7) 0.0225(5) 0.034(2) Uiso d 0.261(5) A -1
H H25 0.7883 0.0939 0.0545 0.041 Uiso calc 0.261(5) A -1
C C26 0.5374(10) 0.0737(5) 0.0413(5) 0.035(2) Uiso d 0.261(5) A -1
H H26 0.5294 0.1464 0.0860 0.042 Uiso calc 0.261(5) A -1
O O3' 0.8337(16) -0.0624(14) -0.0272(11) 0.077(4) Uiso d 0.239(5) A -2
O O4' 0.6299(16) -0.1808(11) -0.1247(9) 0.067(4) Uiso d 0.239(5) A -2
N N4' 0.6860(16) -0.0956(14) -0.0589(12) 0.050(5) Uiso d 0.239(5) A -2
C C21' 0.5619(9) -0.0248(7) -0.0149(7) 0.029(2) Uiso d 0.239(5) A -2
C C22' 0.6144(8) 0.0833(8) 0.0522(7) 0.026(3) Uiso d 0.239(5) A -2
H H22' 0.7288 0.1111 0.0692 0.031 Uiso calc 0.239(5) A -2
C C23' 0.4994(12) 0.1506(6) 0.0943(6) 0.041(3) Uiso d 0.239(5) A -2
H H23' 0.5353 0.2245 0.1401 0.049 Uiso calc 0.239(5) A -2
C C24' 0.3321(11) 0.1099(8) 0.0694(7) 0.026(3) Uiso d 0.239(5) A -2
H H24' 0.2535 0.1560 0.0982 0.031 Uiso calc 0.239(5) A -2
C C25' 0.2796(8) 0.0019(8) 0.0023(6) 0.024(2) Uiso d 0.239(5) A -2
H H25' 0.1652 -0.0259 -0.0147 0.029 Uiso calc 0.239(5) A -2
C C26' 0.3945(11) -0.0655(6) -0.0398(5) 0.020(2) Uiso d 0.239(5) A -2
H H26' 0.3587 -0.1394 -0.0857 0.024 Uiso calc 0.239(5) A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0010 '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 0.0034 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0062 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3281 0.8399 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N21 Cu1 N21 . 2_566 180.0 yes
N21 Cu1 N22 2_566 2_566 89.84(8) no
N21 Cu1 N22 . 2_566 90.16(8) yes
N21 Cu1 N22 2_566 . 90.16(8) no
N21 Cu1 N22 . . 89.84(8) yes
N22 Cu1 N22 . 2_566 180.0 yes
C1 N21 C4 . . 105.46(14) ?
C1 N21 Cu1 . . 127.15(11) ?
C4 N21 Cu1 . . 127.35(12) ?
C6 N22 C9 . . 105.52(14) ?
C6 N22 Cu1 . . 127.29(11) ?
C9 N22 Cu1 . . 126.86(12) ?
N21 C1 C10 . 2_566 126.02(15) ?
N21 C1 C2 . . 110.28(14) ?
C10 C1 C2 2_566 . 123.70(15) ?
C3 C2 C1 . . 106.98(15) ?
C3 C2 H2 . . 126.5 ?
C1 C2 H2 . . 126.5 ?
C2 C3 C4 . . 106.81(15) ?
C2 C3 H3 . . 126.6 ?
C4 C3 H3 . . 126.6 ?
N21 C4 C5 . . 126.06(15) ?
N21 C4 C3 . . 110.45(15) ?
C5 C4 C3 . . 123.49(15) ?
C6 C5 C4 . . 123.85(15) ?
C6 C5 C53 . . 118.75(15) ?
C4 C5 C53 . . 117.36(14) ?
N22 C6 C5 . . 125.38(15) ?
N22 C6 C7 . . 110.42(14) ?
C5 C6 C7 . . 124.18(15) ?
C8 C7 C6 . . 106.68(15) ?
C8 C7 H7 . . 126.7 ?
C6 C7 H7 . . 126.7 ?
C7 C8 C9 . . 107.17(16) ?
C7 C8 H8 . . 126.4 ?
C9 C8 H8 . . 126.4 ?
N22 C9 C10 . . 125.42(15) ?
N22 C9 C8 . . 110.20(15) ?
C10 C9 C8 . . 124.30(15) ?
C1 C10 C9 2_566 . 124.28(15) ?
C1 C10 C103 2_566 . 117.53(15) ?
C9 C10 C103 . . 118.16(15) ?
C52 C51 C56 . . 120.95(16) ?
C52 C51 C57 . . 118.88(17) ?
C56 C51 C57 . . 120.17(16) ?
C53 C52 C51 . . 120.19(17) ?
C53 C52 H52 . . 119.9 ?
C51 C52 H52 . . 119.9 ?
C52 C53 C54 . . 118.77(16) ?
C52 C53 C5 . . 121.07(16) ?
C54 C53 C5 . . 120.16(15) ?
C55 C54 C53 . . 120.69(16) ?
C55 C54 H54 . . 119.7 ?
C53 C54 H54 . . 119.7 ?
C56 C55 C54 . . 120.64(17) ?
C56 C55 H55 . . 119.7 ?
C54 C55 H55 . . 119.7 ?
C55 C56 C51 . . 118.75(16) ?
C55 C56 H56 . . 120.6 ?
C51 C56 H56 . . 120.6 ?
N1 C57 C51 . . 179.5(2) ?
C102 C101 C106 . . 121.22(17) ?
C102 C101 C107 . . 119.30(18) ?
C106 C101 C107 . . 119.48(16) ?
C103 C102 C101 . . 119.80(18) ?
C103 C102 H102 . . 120.1 ?
C101 C102 H102 . . 120.1 ?
C102 C103 C104 . . 118.85(16) ?
C102 C103 C10 . . 121.02(17) ?
C104 C103 C10 . . 120.12(16) ?
C105 C104 C103 . . 121.07(17) ?
C105 C104 H104 . . 119.5 ?
C103 C104 H104 . . 119.5 ?
C106 C105 C104 . . 120.29(18) ?
C106 C105 H105 . . 119.9 ?
C104 C105 H105 . . 119.9 ?
C105 C106 C101 . . 118.74(16) ?
C105 C106 H106 . . 120.6 ?
C101 C106 H106 . . 120.6 ?
N2 C107 C101 . . 178.9(2) ?
O2 N3 O1 . . 123.8(2) ?
O2 N3 C11 . . 117.9(2) ?
O1 N3 C11 . . 118.4(2) ?
C16 C11 C12 . . 122.6(2) ?
C16 C11 N3 . . 119.0(2) ?
C12 C11 N3 . . 118.5(2) ?
C13 C12 C11 . . 118.1(2) ?
C13 C12 H12 . . 121.0 ?
C11 C12 H12 . . 121.0 ?
C12 C13 C14 . . 120.5(2) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.1(2) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.4(2) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C11 . . 118.4(2) ?
C15 C16 H16 . . 120.8 ?
C11 C16 H16 . . 120.8 ?
O4 N4 O3 . . 126.3(11) ?
O4 N4 C21 . . 117.8(8) ?
O3 N4 C21 . . 115.9(9) ?
C22 C21 C26 . . 120.0 ?
C22 C21 N4 . . 119.6(6) ?
C26 C21 N4 . . 120.3(6) ?
C23 C22 C21 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C26 C25 C24 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C21 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
O4' N4' O3' . . 126.6(14) ?
O4' N4' C21' . . 114.6(12) ?
O3' N4' C21' . . 118.8(13) ?
C22' C21' C26' . . 120.0 ?
C22' C21' N4' . . 119.3(8) ?
C26' C21' N4' . . 120.7(8) ?
C21' C22' C23' . . 120.0 ?
C21' C22' H22' . . 120.0 ?
C23' C22' H22' . . 120.0 ?
C22' C23' C24' . . 120.0 ?
C22' C23' H23' . . 120.0 ?
C24' C23' H23' . . 120.0 ?
C23' C24' C25' . . 120.0 ?
C23' C24' H24' . . 120.0 ?
C25' C24' H24' . . 120.0 ?
C26' C25' C24' . . 120.0 ?
C26' C25' H25' . . 120.0 ?
C24' C25' H25' . . 120.0 ?
C25' C26' C21' . . 120.0 ?
C25' C26' H26' . . 120.0 ?
C21' C26' H26' . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N21 2_566 1.9977(17) no
Cu1 N21 . 1.9977(17) yes
Cu1 N22 2_566 2.021(2) no
Cu1 N22 . 2.021(2) yes
N1 C57 . 1.150(3) ?
N2 C107 . 1.153(3) ?
N21 C1 . 1.381(2) ?
N21 C4 . 1.381(2) ?
N22 C6 . 1.381(2) ?
N22 C9 . 1.382(2) ?
C1 C10 2_566 1.394(2) ?
C1 C2 . 1.444(2) ?
C2 C3 . 1.358(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.442(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.400(2) ?
C5 C6 . 1.397(2) ?
C5 C53 . 1.495(2) ?
C6 C7 . 1.443(2) ?
C7 C8 . 1.360(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.441(2) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.397(2) ?
C10 C1 2_566 1.394(2) ?
C10 C103 . 1.495(2) ?
C51 C52 . 1.400(2) ?
C51 C56 . 1.402(3) ?
C51 C57 . 1.442(3) ?
C52 C53 . 1.391(2) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.407(3) ?
C54 C55 . 1.395(2) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.387(3) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
C101 C102 . 1.400(2) ?
C101 C106 . 1.402(3) ?
C101 C107 . 1.444(3) ?
C102 C103 . 1.393(2) ?
C102 H102 . 0.9500 ?
C103 C104 . 1.404(3) ?
C104 C105 . 1.394(2) ?
C104 H104 . 0.9500 ?
C105 C106 . 1.390(3) ?
C105 H105 . 0.9500 ?
C106 H106 . 0.9500 ?
O1 N3 . 1.229(3) ?
O2 N3 . 1.226(3) ?
N3 C11 . 1.474(3) ?
C11 C16 . 1.385(3) ?
C11 C12 . 1.394(3) ?
C12 C13 . 1.387(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.389(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.396(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.384(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O3 N4 . 1.212(11) ?
O4 N4 . 1.188(11) ?
N4 C21 . 1.489(9) ?
C21 C22 . 1.3900 ?
C21 C26 . 1.3900 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.3900 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.3900 ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
O3' N4' . 1.242(13) ?
O4' N4' . 1.207(14) ?
N4' C21' . 1.481(11) ?
C21' C22' . 1.3900 ?
C21' C26' . 1.3900 ?
C22' C23' . 1.3900 ?
C22' H22' . 0.9500 ?
C23' C24' . 1.3900 ?
C23' H23' . 0.9500 ?
C24' C25' . 1.3900 ?
C24' H24' . 0.9500 ?
C25' C26' . 1.3900 ?
C25' H25' . 0.9500 ?
C26' H26' . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 N1 2_667 0.95 2.54 3.463(4) 163.9
C7 H7 N2 2_656 0.95 2.73 3.608(4) 154.6
C55 H55 N1 1_455 0.95 2.83 3.477(3) 125.8
C104 H104 N2 1_455 0.95 2.62 3.316(3) 130.2
C105 H105 N2 1_455 0.95 2.95 3.475(3) 116.0
C106 H106 N1 2_656 0.95 2.51 3.405(3) 156.9
