#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501621.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_1501621
loop_
_publ_author_name
'Eric Gagnon'
'Thierry Maris'
'Kenneth E. Maly'
'James D. Wuest'
_publ_section_title
;
 The potential of intermolecular N/O interactions of nitro groups in
 crystal engineering, as revealed by structures of
 hexakis(4-nitrophenyl)benzene
;
_journal_name_full               Tetrahedron
_journal_page_first              6603
_journal_page_last               6613
_journal_paper_doi               10.1016/j.tet.2007.03.101
_journal_volume                  63
_journal_year                    2007
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C42 H24 N6 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H38 N8 O14'
_chemical_formula_weight         950.859
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.183(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6772(13)
_cell_length_b                   17.9809(19)
_cell_length_c                   11.9334(13)
_cell_measurement_reflns_used    7796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.52
_cell_measurement_theta_min      4.22
_cell_volume                     2248.5(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20684
_diffrn_reflns_theta_full        56.28
_diffrn_reflns_theta_max         56.28
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0567
_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)+(0.0356P)²+3.9503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3946
_reflns_number_total             4938
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1167
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1501621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O10 O 0.9020(5) -0.1929(3) 0.2641(5) 0.0541(17) Uani 1 1 d . . .
O11 O 0.9088(5) -0.1366(3) 0.1083(6) 0.0401(16) Uani 1 1 d . . .
O20 O 0.1213(7) -0.1908(4) -0.0522(7) 0.091(3) Uani 1 1 d . . .
O21 O 0.1215(6) -0.1445(3) -0.2181(7) 0.066(2) Uani 1 1 d . . .
O30 O -0.2047(5) 0.1835(4) -0.1979(6) 0.066(2) Uani 1 1 d . . .
O31 O -0.2235(5) 0.1329(4) -0.0430(6) 0.076(2) Uani 1 1 d . . .
O40 O 0.0967(5) 0.4436(3) 0.4037(7) 0.0533(19) Uani 1 1 d . . .
O41 O 0.0640(5) 0.4895(3) 0.2215(6) 0.0559(18) Uani 1 1 d . . .
O50 O 0.9031(5) 0.4727(3) 0.7262(6) 0.0547(18) Uani 1 1 d . . .
O51 O 0.8282(5) 0.5352(3) 0.5546(5) 0.0558(18) Uani 1 1 d . . .
O60 O 1.2340(5) 0.1306(3) 0.7137(6) 0.060(2) Uani 1 1 d . . .
O61 O 1.2497(5) 0.2107(3) 0.5861(6) 0.0535(18) Uani 1 1 d . . .
N10 N 0.8767(6) -0.1398(3) 0.1921(7) 0.0344(19) Uani 1 1 d . . .
N20 N 0.1502(6) -0.1420(4) -0.1069(9) 0.054(2) Uani 1 1 d . . .
N30 N -0.1587(6) 0.1585(4) -0.0925(7) 0.050(2) Uani 1 1 d . . .
N40 N 0.1152(6) 0.4450(4) 0.3082(8) 0.047(2) Uani 1 1 d . . .
N50 N 0.8426(6) 0.4773(4) 0.6107(7) 0.0427(19) Uani 1 1 d . . .
N60 N 1.1872(6) 0.1684(4) 0.6187(7) 0.044(2) Uani 1 1 d . . .
C1 C 0.5840(6) 0.1000(3) 0.2503(6) 0.0196(17) Uani 1 1 d . . .
C2 C 0.4488(6) 0.1006(3) 0.1844(6) 0.0205(18) Uani 1 1 d . . .
C3 C 0.3822(6) 0.1624(3) 0.1930(6) 0.0200(18) Uani 1 1 d . . .
C4 C 0.4445(6) 0.2226(3) 0.2690(6) 0.0197(18) Uani 1 1 d . . .
C5 C 0.5773(6) 0.2219(3) 0.3349(6) 0.0204(18) Uani 1 1 d . . .
C6 C 0.6472(5) 0.1602(3) 0.3258(6) 0.0213(18) Uani 1 1 d . . .
C10 C 0.6594(6) 0.0360(3) 0.2368(7) 0.0217(19) Uani 1 1 d . . .
C11 C 0.6905(6) -0.0250(3) 0.3123(7) 0.0278(19) Uani 1 1 d . . .
H11 H 0.6614 -0.0281 0.3750 0.033 Uiso 1 1 calc R . .
C12 C 0.7635(7) -0.0827(4) 0.3005(8) 0.037(2) Uani 1 1 d . . .
H12 H 0.7843 -0.1248 0.3541 0.044 Uiso 1 1 calc R . .
C13 C 0.8044(6) -0.0775(4) 0.2101(7) 0.0228(19) Uani 1 1 d . . .
C14 C 0.7752(6) -0.0171(4) 0.1305(7) 0.034(2) Uani 1 1 d . . .
H14 H 0.8031 -0.0144 0.0670 0.041 Uiso 1 1 calc R . .
C15 C 0.7034(7) 0.0390(4) 0.1475(8) 0.036(2) Uani 1 1 d . . .
H15 H 0.6836 0.0815 0.0950 0.043 Uiso 1 1 calc R . .
C20 C 0.3760(6) 0.0358(3) 0.1068(7) 0.0235(19) Uani 1 1 d . . .
C21 C 0.3241(6) -0.0153(4) 0.1590(7) 0.032(2) Uani 1 1 d . . .
H21 H 0.3414 -0.0108 0.2443 0.038 Uiso 1 1 calc R . .
C22 C 0.2478(7) -0.0725(4) 0.0881(8) 0.039(2) Uani 1 1 d . . .
H22 H 0.2112 -0.1071 0.1233 0.047 Uiso 1 1 calc R . .
C23 C 0.2258(6) -0.0783(4) -0.0345(8) 0.028(2) Uani 1 1 d . . .
C24 C 0.2727(6) -0.0290(4) -0.0899(7) 0.034(2) Uani 1 1 d . . .
H24 H 0.2538 -0.0336 -0.1756 0.041 Uiso 1 1 calc R . .
C25 C 0.3494(6) 0.0285(4) -0.0170(8) 0.035(2) Uani 1 1 d . . .
H25 H 0.3840 0.0634 -0.0536 0.042 Uiso 1 1 calc R . .
C30 C 0.2395(6) 0.1620(3) 0.1193(7) 0.0199(18) Uani 1 1 d . . .
C31 C 0.1829(6) 0.1814(3) -0.0054(7) 0.028(2) Uani 1 1 d . . .
H31 H 0.2356 0.1954 -0.0439 0.034 Uiso 1 1 calc R . .
C32 C 0.0541(6) 0.1811(4) -0.0749(7) 0.030(2) Uani 1 1 d . . .
H32 H 0.0163 0.1951 -0.1605 0.036 Uiso 1 1 calc R . .
C33 C -0.0199(6) 0.1599(4) -0.0164(7) 0.0275(19) Uani 1 1 d . . .
C34 C 0.0301(7) 0.1401(4) 0.1076(7) 0.032(2) Uani 1 1 d . . .
H34 H -0.0234 0.1256 0.1450 0.039 Uiso 1 1 calc R . .
C35 C 0.1631(6) 0.1422(3) 0.1766(6) 0.0249(19) Uani 1 1 d . . .
H35 H 0.2013 0.1301 0.2629 0.030 Uiso 1 1 calc R . .
C40 C 0.3654(6) 0.2843(3) 0.2827(8) 0.024(2) Uani 1 1 d . . .
C41 C 0.2987(6) 0.3326(3) 0.1833(7) 0.036(2) Uani 1 1 d . . .
H41 H 0.3095 0.3298 0.1091 0.043 Uiso 1 1 calc R . .
C42 C 0.2161(6) 0.3849(4) 0.1942(8) 0.033(2) Uani 1 1 d . . .
H42 H 0.1703 0.4181 0.1273 0.040 Uiso 1 1 calc R . .
C43 C 0.2014(6) 0.3881(3) 0.3020(8) 0.028(2) Uani 1 1 d . . .
C44 C 0.2668(6) 0.3414(3) 0.4009(8) 0.033(2) Uani 1 1 d . . .
H44 H 0.2556 0.3444 0.4749 0.040 Uiso 1 1 calc R . .
C45 C 0.3498(6) 0.2896(4) 0.3904(8) 0.030(2) Uani 1 1 d . . .
H45 H 0.3966 0.2574 0.4585 0.036 Uiso 1 1 calc R . .
C50 C 0.6491(6) 0.2876(3) 0.4105(7) 0.025(2) Uani 1 1 d . . .
C51 C 0.7069(6) 0.2856(4) 0.5400(7) 0.033(2) Uani 1 1 d . . .
H51 H 0.7009 0.2422 0.5826 0.039 Uiso 1 1 calc R . .
C52 C 0.7741(6) 0.3477(4) 0.6073(8) 0.038(2) Uani 1 1 d . . .
H52 H 0.8152 0.3470 0.6960 0.046 Uiso 1 1 calc R . .
C53 C 0.7794(6) 0.4103(3) 0.5420(8) 0.031(2) Uani 1 1 d . . .
C54 C 0.7269(7) 0.4126(4) 0.4159(8) 0.040(2) Uani 1 1 d . . .
H54 H 0.7356 0.4554 0.3737 0.048 Uiso 1 1 calc R . .
C55 C 0.6607(7) 0.3514(3) 0.3507(8) 0.039(2) Uani 1 1 d . . .
H55 H 0.6216 0.3528 0.2620 0.047 Uiso 1 1 calc R . .
C60 C 0.7887(6) 0.1600(3) 0.3989(7) 0.025(2) Uani 1 1 d . . .
C61 C 0.8456(6) 0.1192(3) 0.5077(7) 0.029(2) Uani 1 1 d . . .
H61 H 0.7944 0.0894 0.5336 0.035 Uiso 1 1 calc R . .
C62 C 0.9778(6) 0.1210(4) 0.5803(7) 0.034(2) Uani 1 1 d . . .
H62 H 1.0173 0.0920 0.6541 0.041 Uiso 1 1 calc R . .
C63 C 1.0481(6) 0.1654(4) 0.5425(7) 0.0242(19) Uani 1 1 d . . .
C64 C 0.9952(6) 0.2053(4) 0.4337(7) 0.030(2) Uani 1 1 d . . .
H64 H 1.0469 0.2345 0.4077 0.036 Uiso 1 1 calc R . .
C65 C 0.8656(6) 0.2020(4) 0.3633(7) 0.0265(19) Uani 1 1 d . . .
H65 H 0.8278 0.2294 0.2876 0.032 Uiso 1 1 calc R . .
O70 O 0.4895(5) 0.4782(3) 0.5443(7) 0.0524(17) Uani 1 1 d . A 1
N70 N 0.4840(6) 0.5365(3) 0.3720(7) 0.043(2) Uani 1 1 d . A 1
C70 C 0.4802(7) 0.4777(5) 0.4383(10) 0.040(2) Uani 1 1 d . A 1
H70 H 0.4692 0.4306 0.3990 0.048 Uiso 1 1 calc R A 1
C71 C 0.4755(8) 0.5300(5) 0.2472(8) 0.053(3) Uani 1 1 d . A 1
H71A H 0.4686 0.4774 0.2236 0.080 Uiso 1 1 calc R A 1
H71B H 0.5523 0.5513 0.2461 0.080 Uiso 1 1 calc R A 1
H71C H 0.4001 0.5568 0.1879 0.080 Uiso 1 1 calc R A 1
C72 C 0.5024(8) 0.6103(4) 0.4283(9) 0.064(3) Uani 1 1 d . A 1
H72A H 0.4927 0.6075 0.5057 0.096 Uiso 1 1 calc R A 1
H72B H 0.4386 0.6446 0.3700 0.096 Uiso 1 1 calc R A 1
H72C H 0.5881 0.6283 0.4470 0.096 Uiso 1 1 calc R A 1
O80 O 0.4761(5) 0.3539(3) 1.0484(7) 0.0498(18) Uani 1 1 d . B 1
N80 N 0.5108(6) 0.2918(3) 0.9008(7) 0.0388(19) Uani 1 1 d . B 1
C80 C 0.4903(7) 0.3522(4) 0.9539(10) 0.037(3) Uani 1 1 d . B 1
H80 H 0.4863 0.3984 0.9137 0.045 Uiso 1 1 calc R B 1
C81 C 0.5204(9) 0.2187(4) 0.9582(10) 0.078(4) Uani 1 1 d . B 1
H81A H 0.5195 0.2246 1.0394 0.117 Uiso 1 1 calc R B 1
H81B H 0.6002 0.1947 0.9697 0.117 Uiso 1 1 calc R B 1
H81C H 0.4479 0.1878 0.9038 0.117 Uiso 1 1 calc R B 1
C82 C 0.5259(7) 0.2931(4) 0.7874(9) 0.056(3) Uani 1 1 d . B 1
H82A H 0.5139 0.3440 0.7548 0.084 Uiso 1 1 calc R B 1
H82B H 0.4623 0.2603 0.7255 0.084 Uiso 1 1 calc R B 1
H82C H 0.6118 0.2758 0.8049 0.084 Uiso 1 1 calc R B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_publ_flag
O11 N10 O10 123.0(7) y
O11 N10 C13 119.3(7) y
O10 N10 C13 117.7(8) y
O21 N20 O20 123.0(8) y
O21 N20 C23 118.3(9) y
O20 N20 C23 118.6(9) y
O30 N30 O31 123.2(6) y
O30 N30 C33 119.9(8) y
O31 N30 C33 116.9(7) y
O41 N40 O40 124.3(7) y
O41 N40 C43 120.1(9) y
O40 N40 C43 115.7(8) y
O51 N50 O50 123.0(6) y
O51 N50 C53 119.1(7) y
O50 N50 C53 117.7(7) y
O60 N60 O61 123.5(6) y
O60 N60 C63 118.1(7) y
O61 N60 C63 118.3(6) y
C6 C1 C2 119.7(6) y
C6 C1 C10 119.8(5) y
C2 C1 C10 120.5(5) y
C3 C2 C1 119.2(5) y
C3 C2 C20 119.0(5) y
C1 C2 C20 121.7(6) y
C2 C3 C4 121.5(5) y
C2 C3 C30 117.8(5) y
C4 C3 C30 120.7(6) y
C5 C4 C3 119.3(6) y
C5 C4 C40 122.1(5) y
C3 C4 C40 118.5(5) y
C4 C5 C6 120.1(5) y
C4 C5 C50 121.3(5) y
C6 C5 C50 118.5(5) y
C1 C6 C5 120.1(5) y
C1 C6 C60 120.7(6) y
C5 C6 C60 119.1(5) y
C11 C10 C15 117.5(6) y
C11 C10 C1 123.0(8) y
C15 C10 C1 119.5(6) y
C10 C11 C12 122.1(8) y
C10 C11 H11 119 ?
C12 C11 H11 119 ?
C13 C12 C11 118.3(7) y
C13 C12 H12 120.9 ?
C11 C12 H12 120.9 ?
C12 C13 C14 122.1(7) y
C12 C13 N10 119.1(7) y
C14 C13 N10 118.7(8) y
C15 C14 C13 117.0(8) y
C15 C14 H14 121.5 ?
C13 C14 H14 121.5 ?
C10 C15 C14 122.9(7) y
C10 C15 H15 118.5 ?
C14 C15 H15 118.5 ?
C25 C20 C21 118.8(6) y
C25 C20 C2 122.4(6) y
C21 C20 C2 118.6(7) y
C22 C21 C20 120.7(8) y
C22 C21 H21 119.7 ?
C20 C21 H21 119.7 ?
C23 C22 C21 118.4(7) y
C23 C22 H22 120.8 ?
C21 C22 H22 120.8 ?
C24 C23 C22 122.9(7) y
C24 C23 N20 119.3(8) y
C22 C23 N20 117.8(8) y
C23 C24 C25 117.9(8) y
C23 C24 H24 121.1 ?
C25 C24 H24 121.1 ?
C20 C25 C24 121.3(7) y
C20 C25 H25 119.4 ?
C24 C25 H25 119.4 ?
C31 C30 C35 119.3(6) y
C31 C30 C3 120.6(7) y
C35 C30 C3 120.0(6) y
C32 C31 C30 122.1(8) y
C32 C31 H31 119 ?
C30 C31 H31 119 ?
C31 C32 C33 117.5(7) y
C31 C32 H32 121.2 ?
C33 C32 H32 121.2 ?
C34 C33 C32 123.4(6) y
C34 C33 N30 119.4(8) y
C32 C33 N30 117.2(7) y
C33 C34 C35 117.3(7) y
C33 C34 H34 121.4 ?
C35 C34 H34 121.4 ?
C30 C35 C34 120.3(6) y
C30 C35 H35 119.8 ?
C34 C35 H35 119.8 ?
C45 C40 C41 119.6(6) y
C45 C40 C4 119.6(6) y
C41 C40 C4 120.5(8) y
C42 C41 C40 119.4(8) y
C42 C41 H41 120.3 ?
C40 C41 H41 120.3 ?
C43 C42 C41 119.6(7) y
C43 C42 H42 120.2 ?
C41 C42 H42 120.2 ?
C42 C43 C44 121.8(7) y
C42 C43 N40 116.9(7) y
C44 C43 N40 121.3(9) y
C43 C44 C45 118.6(8) y
C43 C44 H44 120.7 ?
C45 C44 H44 120.7 ?
C40 C45 C44 121.0(7) y
C40 C45 H45 119.5 ?
C44 C45 H45 119.5 ?
C51 C50 C55 118.9(6) y
C51 C50 C5 121.2(6) y
C55 C50 C5 119.8(7) y
C50 C51 C52 119.6(7) y
C50 C51 H51 120.2 ?
C52 C51 H51 120.2 ?
C53 C52 C51 118.6(7) y
C53 C52 H52 120.7 ?
C51 C52 H52 120.7 ?
C54 C53 C52 122.7(6) y
C54 C53 N50 117.9(7) y
C52 C53 N50 119.4(7) y
C53 C54 C55 118.1(7) y
C53 C54 H54 120.9 ?
C55 C54 H54 120.9 ?
C54 C55 C50 121.9(8) y
C54 C55 H55 119 ?
C50 C55 H55 119 ?
C65 C60 C61 118.2(6) y
C65 C60 C6 121.6(6) y
C61 C60 C6 120.1(7) y
C60 C61 C62 120.8(7) y
C60 C61 H61 119.6 ?
C62 C61 H61 119.6 ?
C63 C62 C61 118.2(7) y
C63 C62 H62 120.9 ?
C61 C62 H62 120.9 ?
C62 C63 C64 122.5(6) y
C62 C63 N60 118.7(6) y
C64 C63 N60 118.7(7) y
C63 C64 C65 118.3(7) y
C63 C64 H64 120.9 ?
C65 C64 H64 120.9 ?
C64 C65 C60 121.9(7) y
C64 C65 H65 119 ?
C60 C65 H65 119 ?
C70 N70 C71 122.6(7) y
C70 N70 C72 119.0(8) y
C71 N70 C72 118.4(7) y
O70 C70 N70 126.8(8) y
O70 C70 H70 116.6 ?
N70 C70 H70 116.6 ?
N70 C71 H71A 109.5 ?
N70 C71 H71B 109.5 ?
H71A C71 H71B 109.5 ?
N70 C71 H71C 109.5 ?
H71A C71 H71C 109.5 ?
H71B C71 H71C 109.5 ?
N70 C72 H72A 109.5 ?
N70 C72 H72B 109.5 ?
H72A C72 H72B 109.5 ?
N70 C72 H72C 109.5 ?
H72A C72 H72C 109.5 ?
H72B C72 H72C 109.5 ?
C80 N80 C82 123.8(8) y
C80 N80 C81 120.2(9) y
C82 N80 C81 116.0(8) y
O80 C80 N80 126.3(8) y
O80 C80 H80 116.9 ?
N80 C80 H80 116.9 ?
N80 C81 H81A 109.5 ?
N80 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
N80 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
N80 C82 H82A 109.5 ?
N80 C82 H82B 109.5 ?
H82A C82 H82B 109.5 ?
N80 C82 H82C 109.5 ?
H82A C82 H82C 109.5 ?
H82B C82 H82C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O10 N10 1.230(8) y
O11 N10 1.215(8) y
O20 N20 1.227(11) y
O21 N20 1.217(10) y
O30 N30 1.215(8) y
O31 N30 1.236(9) y
O40 N40 1.249(9) y
O41 N40 1.233(9) y
O50 N50 1.244(8) y
O51 N50 1.208(8) y
O60 N60 1.224(8) y
O61 N60 1.230(8) y
N10 C13 1.474(9) y
N20 C23 1.471(9) y
N30 C33 1.467(9) y
N40 C43 1.459(10) y
N50 C53 1.462(9) y
N60 C63 1.471(8) y
C1 C6 1.393(8) y
C1 C2 1.419(9) y
C1 C10 1.499(9) y
C2 C3 1.386(9) y
C2 C20 1.497(9) y
C3 C4 1.394(8) y
C3 C30 1.503(9) y
C4 C5 1.395(9) y
C4 C40 1.498(9) y
C5 C6 1.410(9) y
C5 C50 1.499(9) y
C6 C60 1.489(8) y
C10 C11 1.363(9) y
C10 C15 1.373(10) y
C11 C12 1.389(10) y
C11 H11 0.95 ?
C12 C13 1.362(10) y
C12 H12 0.95 ?
C13 C14 1.382(10) y
C14 C15 1.383(10) y
C14 H14 0.95 ?
C15 H15 0.95 ?
C20 C25 1.375(10) y
C20 C21 1.39(1) y
C21 C22 1.38(1) y
C21 H21 0.95 ?
C22 C23 1.374(11) y
C22 H22 0.95 ?
C23 C24 1.357(11) y
C24 C25 1.393(10) y
C24 H24 0.95 ?
C25 H25 0.95 ?
C30 C31 1.38(1) y
C30 C35 1.388(10) y
C31 C32 1.360(9) y
C31 H31 0.95 ?
C32 C33 1.384(11) y
C32 H32 0.95 ?
C33 C34 1.376(10) y
C34 C35 1.402(9) y
C34 H34 0.95 ?
C35 H35 0.95 ?
C40 C45 1.379(10) y
C40 C41 1.397(9) y
C41 C42 1.393(10) y
C41 H41 0.95 ?
C42 C43 1.373(11) y
C42 H42 0.95 ?
C43 C44 1.373(10) y
C44 C45 1.388(10) y
C44 H44 0.95 ?
C45 H45 0.95 ?
C50 C51 1.387(10) y
C50 C55 1.39(1) y
C51 C52 1.397(9) y
C51 H51 0.95 ?
C52 C53 1.386(11) y
C52 H52 0.95 ?
C53 C54 1.351(10) y
C54 C55 1.373(9) y
C54 H54 0.95 ?
C55 H55 0.95 ?
C60 C65 1.377(10) y
C60 C61 1.381(9) y
C61 C62 1.398(9) y
C61 H61 0.95 ?
C62 C63 1.357(10) y
C62 H62 0.95 ?
C63 C64 1.369(10) y
C64 C65 1.370(9) y
C64 H64 0.95 ?
C65 H65 0.95 ?
O70 C70 1.222(9) y
N70 C70 1.332(11) y
N70 C71 1.453(10) y
N70 C72 1.459(10) y
C70 H70 0.95 ?
C71 H71a 0.98 ?
C71 H71b 0.98 ?
C71 H71c 0.98 ?
C72 H72a 0.98 ?
C72 H72b 0.98 ?
C72 H72c 0.98 ?
O80 C80 1.21(1) y
N80 C80 1.332(11) y
N80 C82 1.439(11) y
N80 C81 1.464(10) y
C80 H80 0.95 ?
C81 H81a 0.98 ?
C81 H81b 0.98 ?
C81 H81c 0.98 ?
C82 H82a 0.98 ?
C82 H82b 0.98 ?
C82 H82c 0.98 ?
