#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115802.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_4115802
loop_
_publ_author_name
'Daisuke Shiomi'
'Takayasu Kanaya'
'Kazunobu Sato'
'Masaki Mito'
'Kazuyoshi Takeda'
'Takeji Takui'
_publ_contact_author             'Takeji Takui'
_publ_contact_author_email       takui@sci.osaka-cu.ac.jp
_publ_section_title
;
 Single-Component Molecule-Based Ferrimagnetics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11823
_journal_page_last               11824
_journal_paper_doi               10.1021/ja016827q
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C40 H57 N6 O8'
_chemical_formula_weight         749.93
_chemical_name_systematic
; 
4-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-2-imidazolin-2-yl)-benzoic acid
 2,4-bis(1-oxyl-3-oxido-4,4,5,5-tetramethyl-2-imidazolin-2-yl)-phenyl ester
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.68(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.16(2)
_cell_length_b                   12.551(9)
_cell_length_c                   17.77(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.1
_cell_volume                     7487(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.5357
_diffrn_measured_fraction_theta_max 1.5357
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       needle
_exptl_crystal_preparation       'ethyl acetate and hexane'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.771
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     458
_refine_ls_number_reflns         3746
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0356
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                3746
_reflns_number_total             10138
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja016827q_s2.cif
_cod_data_source_block           global
_cod_original_cell_volume        7486(13)
_cod_original_formula_sum        'C40 H57 N6 O8 '
_cod_database_code               4115802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-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_calc_flag
O(1) O 0.6001(2) -0.3522(4) 0.4887(4) 0.088(2) Uani 1.00 d
O(2) O 0.6215(2) -0.2370(4) 0.7394(3) 0.086(2) Uani 1.00 d
O(3) O 0.6341(2) 0.1296(4) 0.6572(4) 0.092(2) Uani 1.00 d
O(4) O 0.7651(1) 0.0232(3) 0.7057(2) 0.055(1) Uani 1.00 d
O(5) O 0.7355(1) 0.0120(3) 0.5469(2) 0.046(1) Uani 1.00 d
O(6) O 0.7850(1) -0.1095(4) 0.5559(3) 0.066(2) Uani 1.00 d
O(7) O 0.8435(1) 0.4632(4) 0.6360(4) 0.100(2) Uani 1.00 d
O(8) O 0.9363(1) 0.2619(4) 0.5385(3) 0.087(2) Uani 1.00 d
N(1) N 0.5982(2) -0.3438(4) 0.5596(4) 0.061(2) Uani 1.00 d
N(2) N 0.6082(2) -0.2874(4) 0.6776(4) 0.057(2) Uani 1.00 d
N(3) N 0.6714(2) 0.1306(4) 0.6827(3) 0.057(2) Uani 1.00 d
N(4) N 0.7341(2) 0.0811(4) 0.7045(3) 0.046(2) Uani 1.00 d
N(5) N 0.8755(2) 0.4325(4) 0.6152(4) 0.067(2) Uani 1.00 d
N(6) N 0.9191(2) 0.3368(4) 0.5684(3) 0.058(2) Uani 1.00 d
C(1) C 0.7001(2) -0.1553(5) 0.5203(4) 0.051(2) Uani 1.00 d
C(2) C 0.6705(2) -0.2235(5) 0.5363(4) 0.050(2) Uani 1.00 d
C(3) C 0.6488(2) -0.2001(5) 0.5928(4) 0.041(2) Uani 1.00 d
C(4) C 0.6574(2) -0.1055(4) 0.6357(3) 0.041(2) Uani 1.00 d
C(5) C 0.6873(2) -0.0381(4) 0.6203(4) 0.041(2) Uani 1.00 d
C(6) C 0.7076(2) -0.0635(5) 0.5631(4) 0.043(2) Uani 1.00 d
C(7) C 0.6187(2) -0.2741(5) 0.6093(4) 0.045(2) Uani 1.00 d
C(8) C 0.5676(2) -0.4026(6) 0.5959(5) 0.077(3) Uani 1.00 d
C(9) C 0.5831(2) -0.3874(6) 0.6808(5) 0.072(3) Uani 1.00 d
C(10) C 0.5641(3) -0.5162(7) 0.5663(7) 0.140(5) Uani 1.00 d
C(11) C 0.5277(3) -0.3421(8) 0.5662(7) 0.142(5) Uani 1.00 d
C(12) C 0.6126(3) -0.4726(7) 0.7156(6) 0.118(4) Uani 1.00 d
C(13) C 0.5531(3) -0.3683(7) 0.7305(6) 0.126(4) Uani 1.00 d
C(14) C 0.6972(2) 0.0571(5) 0.6671(4) 0.044(2) Uani 1.00 d
C(15) C 0.6921(2) 0.2253(5) 0.7227(4) 0.055(2) Uani 1.00 d
C(16) C 0.7336(2) 0.1761(5) 0.7552(4) 0.058(2) Uani 1.00 d
C(17) C 0.6700(3) 0.2677(6) 0.7813(5) 0.100(3) Uani 1.00 d
C(18) C 0.6933(3) 0.3090(6) 0.6600(5) 0.089(3) Uani 1.00 d
C(19) C 0.7374(3) 0.1333(6) 0.8347(5) 0.089(3) Uani 1.00 d
C(20) C 0.7690(2) 0.2470(6) 0.7491(5) 0.085(3) Uani 1.00 d
C(21) C 0.7747(2) -0.0187(6) 0.5526(4) 0.048(2) Uani 1.00 d
C(22) C 0.8007(2) 0.0756(5) 0.5535(3) 0.045(2) Uani 1.00 d
C(23) C 0.7879(2) 0.1792(5) 0.5585(4) 0.050(2) Uani 1.00 d
C(24) C 0.8133(2) 0.2641(5) 0.5666(4) 0.057(2) Uani 1.00 d
C(25) C 0.8541(2) 0.2479(5) 0.5696(4) 0.049(2) Uani 1.00 d
C(26) C 0.8674(2) 0.1447(6) 0.5620(4) 0.062(3) Uani 1.00 d
C(27) C 0.8413(2) 0.0589(5) 0.5556(4) 0.063(3) Uani 1.00 d
C(28) C 0.8822(2) 0.3374(5) 0.5839(4) 0.054(2) Uani 1.00 d
C(29) C 0.9133(2) 0.4957(5) 0.6347(5) 0.058(3) Uani 1.00 d
C(30) C 0.9381(2) 0.4451(5) 0.5813(4) 0.060(2) Uani 1.00 d
C(31) C 0.9291(2) 0.4744(7) 0.7190(6) 0.096(3) Uani 1.00 d
C(32) C 0.9051(2) 0.6141(6) 0.6243(6) 0.115(4) Uani 1.00 d
C(33) C 0.9315(3) 0.4974(7) 0.5024(6) 0.111(4) Uani 1.00 d
C(34) C 0.9818(2) 0.4348(6) 0.6131(5) 0.097(3) Uani 1.00 d
C(35) C 0.5601(4) 0.2193(10) 0.6196(7) 0.146(4) Uiso 1.00 d
C(36) C 0.4673(6) 0.385(1) 0.628(1) 0.248(8) Uiso 1.00 d
C(37) C 0.5196(6) 0.333(1) 0.716(1) 0.276(9) Uiso 1.00 d
C(38) C 0.4412(8) 0.369(2) 0.666(1) 0.32(1) Uiso 1.00 d
C(39) C 0.514(1) 0.211(3) 0.612(2) 0.54(2) Uiso 1.00 d
C(40) C 0.5749(8) 0.241(2) 0.697(2) 0.38(1) Uiso 1.00 d
H(1) H 0.6669 -0.2806 0.5017 0.0750 Uiso 1.00 calc
H(2) H 0.6372 -0.0740 0.6746 0.0750 Uiso 1.00 calc
H(3) H 0.8016 0.3326 0.5592 0.0750 Uiso 1.00 calc
H(4) H 0.7147 -0.1717 0.4811 0.0614 Uiso 1.00 calc
H(5) H 0.5447 -0.5532 0.5882 0.1684 Uiso 1.00 calc
H(6) H 0.5563 -0.5156 0.5121 0.1684 Uiso 1.00 calc
H(7) H 0.5891 -0.5509 0.5800 0.1684 Uiso 1.00 calc
H(8) H 0.5302 -0.2700 0.5826 0.1703 Uiso 1.00 calc
H(9) H 0.5218 -0.3447 0.5119 0.1703 Uiso 1.00 calc
H(10) H 0.5067 -0.3750 0.5861 0.1703 Uiso 1.00 calc
H(11) H 0.5987 -0.5369 0.7208 0.1415 Uiso 1.00 calc
H(12) H 0.6314 -0.4843 0.6833 0.1415 Uiso 1.00 calc
H(13) H 0.6261 -0.4497 0.7646 0.1415 Uiso 1.00 calc
H(14) H 0.5664 -0.3505 0.7808 0.1515 Uiso 1.00 calc
H(15) H 0.5361 -0.3114 0.7102 0.1515 Uiso 1.00 calc
H(16) H 0.5377 -0.4310 0.7324 0.1515 Uiso 1.00 calc
H(17) H 0.6838 0.3274 0.8062 0.1196 Uiso 1.00 calc
H(18) H 0.6440 0.2889 0.7570 0.1196 Uiso 1.00 calc
H(19) H 0.6680 0.2139 0.8179 0.1196 Uiso 1.00 calc
H(20) H 0.7055 0.3723 0.6826 0.1067 Uiso 1.00 calc
H(21) H 0.7082 0.2820 0.6241 0.1067 Uiso 1.00 calc
H(22) H 0.6669 0.3244 0.6346 0.1067 Uiso 1.00 calc
H(23) H 0.7155 0.0875 0.8374 0.1067 Uiso 1.00 calc
H(24) H 0.7616 0.0943 0.8476 0.1067 Uiso 1.00 calc
H(25) H 0.7375 0.1906 0.8696 0.1067 Uiso 1.00 calc
H(26) H 0.7930 0.2079 0.7640 0.1019 Uiso 1.00 calc
H(27) H 0.7670 0.2706 0.6977 0.1019 Uiso 1.00 calc
H(28) H 0.7692 0.3070 0.7818 0.1019 Uiso 1.00 calc
H(29) H 0.7603 0.1920 0.5562 0.0597 Uiso 1.00 calc
H(30) H 0.8947 0.1325 0.5612 0.0749 Uiso 1.00 calc
H(31) H 0.8512 -0.0115 0.5526 0.0758 Uiso 1.00 calc
H(32) H 0.9099 0.4961 0.7483 0.1156 Uiso 1.00 calc
H(33) H 0.9342 0.4003 0.7264 0.1156 Uiso 1.00 calc
H(34) H 0.9530 0.5132 0.7350 0.1156 Uiso 1.00 calc
H(35) H 0.9292 0.6525 0.6392 0.1379 Uiso 1.00 calc
H(36) H 0.8944 0.6284 0.5721 0.1379 Uiso 1.00 calc
H(37) H 0.8865 0.6354 0.6552 0.1379 Uiso 1.00 calc
H(38) H 0.9439 0.5655 0.5063 0.1331 Uiso 1.00 calc
H(39) H 0.9428 0.4541 0.4682 0.1331 Uiso 1.00 calc
H(40) H 0.9038 0.5052 0.4838 0.1331 Uiso 1.00 calc
H(41) H 0.9854 0.4003 0.6615 0.1161 Uiso 1.00 calc
H(42) H 0.9941 0.3939 0.5790 0.1161 Uiso 1.00 calc
H(43) H 0.9935 0.5036 0.6190 0.1161 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
C(6) O(5) C(21) 118.7(5) yes
O(1) N(1) C(7) 125.8(6) yes
O(1) N(1) C(8) 123.0(6) yes
C(7) N(1) C(8) 110.7(6) yes
O(2) N(2) C(7) 127.3(6) yes
O(2) N(2) C(9) 119.2(7) yes
C(7) N(2) C(9) 112.6(6) yes
O(3) N(3) C(14) 125.0(5) yes
O(3) N(3) C(15) 122.2(5) yes
C(14) N(3) C(15) 112.1(5) yes
O(4) N(4) C(14) 125.2(5) yes
O(4) N(4) C(16) 122.9(5) yes
C(14) N(4) C(16) 111.2(5) yes
O(7) N(5) C(28) 127.2(6) yes
O(7) N(5) C(29) 121.3(6) yes
C(28) N(5) C(29) 110.9(5) yes
O(8) N(6) C(28) 127.7(6) yes
O(8) N(6) C(30) 120.7(5) yes
C(28) N(6) C(30) 111.1(6) yes
C(2) C(1) C(6) 117.8(6) yes
C(1) C(2) C(3) 121.7(6) yes
C(2) C(3) C(4) 118.8(5) yes
C(2) C(3) C(7) 120.3(6) yes
C(4) C(3) C(7) 120.9(6) yes
C(3) C(4) C(5) 119.5(6) yes
C(4) C(5) C(6) 119.7(5) yes
C(4) C(5) C(14) 119.1(6) yes
C(6) C(5) C(14) 121.1(6) yes
O(5) C(6) C(1) 120.8(6) yes
O(5) C(6) C(5) 116.7(5) yes
C(1) C(6) C(5) 122.5(6) yes
N(1) C(7) N(2) 108.5(6) yes
N(1) C(7) C(3) 125.8(7) yes
N(2) C(7) C(3) 125.6(6) yes
N(1) C(8) C(9) 102.7(6) yes
N(1) C(8) C(10) 109.0(7) yes
N(1) C(8) C(11) 104.2(7) yes
C(9) C(8) C(10) 117.0(8) yes
C(9) C(8) C(11) 113.5(7) yes
C(10) C(8) C(11) 109.4(8) yes
N(2) C(9) C(8) 99.3(6) yes
N(2) C(9) C(12) 105.1(6) yes
N(2) C(9) C(13) 110.0(6) yes
C(8) C(9) C(12) 113.6(7) yes
C(8) C(9) C(13) 117.2(8) yes
C(12) C(9) C(13) 110.4(8) yes
N(3) C(14) N(4) 109.6(5) yes
N(3) C(14) C(5) 126.1(6) yes
N(4) C(14) C(5) 124.2(5) yes
N(3) C(15) C(16) 100.3(5) yes
N(3) C(15) C(17) 111.0(6) yes
N(3) C(15) C(18) 105.8(6) yes
C(16) C(15) C(17) 115.2(6) yes
C(16) C(15) C(18) 113.3(6) yes
C(17) C(15) C(18) 110.3(6) yes
N(4) C(16) C(15) 101.8(5) yes
N(4) C(16) C(19) 105.9(6) yes
N(4) C(16) C(20) 109.0(5) yes
C(15) C(16) C(19) 114.1(6) yes
C(15) C(16) C(20) 115.0(6) yes
C(19) C(16) C(20) 110.3(6) yes
O(5) C(21) O(6) 123.1(6) yes
O(5) C(21) C(22) 110.6(6) yes
O(6) C(21) C(22) 126.2(6) yes
C(21) C(22) C(23) 123.8(6) yes
C(21) C(22) C(27) 118.3(6) yes
C(23) C(22) C(27) 117.6(6) yes
C(22) C(23) C(24) 122.7(6) yes
C(23) C(24) C(25) 120.0(6) yes
C(24) C(25) C(26) 118.3(6) yes
C(24) C(25) C(28) 120.6(6) yes
C(26) C(25) C(28) 121.0(6) yes
C(25) C(26) C(27) 121.0(6) yes
C(22) C(27) C(26) 120.3(6) yes
N(5) C(28) N(6) 109.1(6) yes
N(5) C(28) C(25) 126.2(6) yes
N(6) C(28) C(25) 124.8(6) yes
N(5) C(29) C(30) 101.0(5) yes
N(5) C(29) C(31) 105.5(6) yes
N(5) C(29) C(32) 111.0(6) yes
C(30) C(29) C(31) 113.8(6) yes
C(30) C(29) C(32) 116.3(7) yes
C(31) C(29) C(32) 108.5(7) yes
N(6) C(30) C(29) 101.3(5) yes
N(6) C(30) C(33) 105.3(6) yes
N(6) C(30) C(34) 110.5(5) yes
C(29) C(30) C(33) 112.8(6) yes
C(29) C(30) C(34) 115.6(7) yes
C(33) C(30) C(34) 110.5(7) yes
C(39) C(35) C(40) 105(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) N(1) 1.278(7) yes
O(2) N(2) 1.275(7) yes
O(3) N(3) 1.271(6) yes
O(4) N(4) 1.281(6) yes
O(5) C(6) 1.412(7) yes
O(5) C(21) 1.378(7) yes
O(6) C(21) 1.192(7) yes
O(7) N(5) 1.276(7) yes
O(8) N(6) 1.274(6) yes
N(1) C(7) 1.344(8) yes
N(1) C(8) 1.518(9) yes
N(2) C(7) 1.339(8) yes
N(2) C(9) 1.526(8) yes
N(3) C(14) 1.340(7) yes
N(3) C(15) 1.493(7) yes
N(4) C(14) 1.346(7) yes
N(4) C(16) 1.495(7) yes
N(5) C(28) 1.353(8) yes
N(5) C(29) 1.501(8) yes
N(6) C(28) 1.341(8) yes
N(6) C(30) 1.505(8) yes
C(1) C(2) 1.394(8) yes
C(1) C(6) 1.377(8) yes
C(2) C(3) 1.385(8) yes
C(3) C(4) 1.412(8) yes
C(3) C(7) 1.455(8) yes
C(4) C(5) 1.390(8) yes
C(5) C(6) 1.370(8) yes
C(5) C(14) 1.460(8) yes
C(8) C(9) 1.51(1) yes
C(8) C(10) 1.52(1) yes
C(8) C(11) 1.56(1) yes
C(9) C(12) 1.52(1) yes
C(9) C(13) 1.49(1) yes
C(15) C(16) 1.556(9) yes
C(15) C(17) 1.493(9) yes
C(15) C(18) 1.538(10) yes
C(16) C(19) 1.493(10) yes
C(16) C(20) 1.523(9) yes
C(21) C(22) 1.480(8) yes
C(22) C(23) 1.380(8) yes
C(22) C(27) 1.396(8) yes
C(23) C(24) 1.364(8) yes
C(24) C(25) 1.397(8) yes
C(25) C(26) 1.387(8) yes
C(25) C(28) 1.469(8) yes
C(26) C(27) 1.387(9) yes
C(29) C(30) 1.523(9) yes
C(29) C(31) 1.52(1) yes
C(29) C(32) 1.517(9) yes
C(30) C(33) 1.53(1) yes
C(30) C(34) 1.500(9) yes
C(35) C(39) 1.57(4) yes
C(35) C(40) 1.40(3) yes
C(36) C(38) 1.23(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(36) 2.83(2) 3_656
O(1) C(38) 2.85(3) 3_656
O(1) C(27) 3.454(9) 7_646
O(1) C(32) 3.59(1) 7_656
O(2) C(28) 3.300(9) 6_646
O(2) C(31) 3.322(10) 6_646
O(2) N(5) 3.333(8) 6_646
O(2) C(25) 3.348(8) 6_646
O(2) O(7) 3.416(8) 6_646
O(3) C(40) 2.66(3) .
O(3) C(35) 2.73(1) .
O(6) C(2) 3.209(8) 7_646
O(6) C(1) 3.324(8) 7_646
O(6) C(17) 3.387(10) 6_646
O(8) C(35) 2.84(1) 7_656
O(8) C(11) 3.34(1) 5_555
O(8) C(39) 3.45(4) 7_656
O(8) C(10) 3.60(1) 7_646
C(4) C(20) 3.468(9) 6_646
C(10) C(35) 3.46(2) 1_545
C(11) C(36) 3.53(2) 3_656
C(17) C(40) 3.33(3) .
C(23) C(23) 3.49(1) 7_656
C(32) C(38) 3.46(2) 5_555
C(32) C(40) 3.51(3) 6_656
C(33) C(35) 3.52(2) 7_656
C(35) C(37) 2.78(2) .
C(36) C(39) 2.74(4) .
C(36) C(37) 2.81(3) 2_656
C(37) C(38) 2.70(3) .
C(38) C(40) 3.05(4) 2_656
C(38) C(39) 3.44(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) N(1) C(7) N(2) 178.5(6) yes
O(1) N(1) C(7) C(3) -4(1) yes
O(1) N(1) C(8) C(9) 167.6(6) yes
O(1) N(1) C(8) C(10) 42(1) yes
O(1) N(1) C(8) C(11) -73.8(8) yes
O(2) N(2) C(7) N(1) 179.1(6) yes
O(2) N(2) C(7) C(3) 1(1) yes
O(2) N(2) C(9) C(8) 168.3(6) yes
O(2) N(2) C(9) C(12) -74.0(8) yes
O(2) N(2) C(9) C(13) 44(1) yes
O(3) N(3) C(14) N(4) -178.8(6) yes
O(3) N(3) C(14) C(5) -1(1) yes
O(3) N(3) C(15) C(16) 168.9(6) yes
O(3) N(3) C(15) C(17) 46.7(9) yes
O(3) N(3) C(15) C(18) -73.1(8) yes
O(4) N(4) C(14) N(3) 175.3(5) yes
O(4) N(4) C(14) C(5) -1.7(9) yes
O(4) N(4) C(16) C(15) 171.9(5) yes
O(4) N(4) C(16) C(19) -68.5(7) yes
O(4) N(4) C(16) C(20) 50.1(8) yes
O(5) C(6) C(1) C(2) -176.3(5) yes
O(5) C(6) C(5) C(4) 175.6(5) yes
O(5) C(6) C(5) C(14) -6.2(8) yes
O(5) C(21) C(22) C(23) 8.2(9) yes
O(5) C(21) C(22) C(27) -177.2(6) yes
O(6) C(21) O(5) C(6) 15.0(9) yes
O(6) C(21) C(22) C(23) -172.2(7) yes
O(6) C(21) C(22) C(27) 2(1) yes
O(7) N(5) C(28) N(6) 178.6(7) yes
O(7) N(5) C(28) C(25) -1(1) yes
O(7) N(5) C(29) C(30) -165.7(6) yes
O(7) N(5) C(29) C(31) 75.7(8) yes
O(7) N(5) C(29) C(32) -41(1) yes
O(8) N(6) C(28) N(5) -179.6(6) yes
O(8) N(6) C(28) C(25) 0(1) yes
O(8) N(6) C(30) C(29) -166.2(6) yes
O(8) N(6) C(30) C(33) 76.1(7) yes
O(8) N(6) C(30) C(34) -43.2(9) yes
N(1) C(7) N(2) C(9) 10.5(8) yes
N(1) C(7) C(3) C(2) -27.0(10) yes
N(1) C(7) C(3) C(4) 155.3(6) yes
N(1) C(8) C(9) N(2) 23.0(6) yes
N(1) C(8) C(9) C(12) -88.1(7) yes
N(1) C(8) C(9) C(13) 141.2(7) yes
N(2) C(7) N(1) C(8) 6.4(7) yes
N(2) C(7) C(3) C(2) 149.8(6) yes
N(2) C(7) C(3) C(4) -27.9(9) yes
N(2) C(9) C(8) C(10) 142.2(7) yes
N(2) C(9) C(8) C(11) -88.9(7) yes
N(3) C(14) N(4) C(16) 4.4(7) yes
N(3) C(14) C(5) C(4) -51.1(9) yes
N(3) C(14) C(5) C(6) 130.7(7) yes
N(3) C(15) C(16) N(4) 21.0(6) yes
N(3) C(15) C(16) C(19) -92.6(6) yes
N(3) C(15) C(16) C(20) 138.5(6) yes
N(4) C(14) N(3) C(15) 11.3(7) yes
N(4) C(14) C(5) C(4) 125.5(6) yes
N(4) C(14) C(5) C(6) -52.7(9) yes
N(4) C(16) C(15) C(17) 140.2(6) yes
N(4) C(16) C(15) C(18) -91.4(6) yes
N(5) C(28) N(6) C(30) -7.3(8) yes
N(5) C(28) C(25) C(24) 18(1) yes
N(5) C(28) C(25) C(26) -158.1(7) yes
N(5) C(29) C(30) N(6) -24.1(6) yes
N(5) C(29) C(30) C(33) 88.0(6) yes
N(5) C(29) C(30) C(34) -143.5(6) yes
N(6) C(28) N(5) C(29) -10.2(8) yes
N(6) C(28) C(25) C(24) -161.7(7) yes
N(6) C(28) C(25) C(26) 21(1) yes
N(6) C(30) C(29) C(31) 88.4(6) yes
N(6) C(30) C(29) C(32) -144.4(6) yes
C(1) C(2) C(3) C(4) -0.9(9) yes
C(1) C(2) C(3) C(7) -178.6(6) yes
C(1) C(6) O(5) C(21) -61.3(8) yes
C(1) C(6) C(5) C(4) -1.3(9) yes
C(1) C(6) C(5) C(14) 176.9(6) yes
C(2) C(1) C(6) C(5) 0.5(10) yes
C(2) C(3) C(4) C(5) 0.1(9) yes
C(3) C(2) C(1) C(6) 0.6(10) yes
C(3) C(4) C(5) C(6) 0.9(9) yes
C(3) C(4) C(5) C(14) -177.3(5) yes
C(3) C(7) N(1) C(8) -176.4(6) yes
C(3) C(7) N(2) C(9) -166.7(6) yes
C(5) C(4) C(3) C(7) 177.8(6) yes
C(5) C(6) O(5) C(21) 121.8(6) yes
C(5) C(14) N(3) C(15) -171.7(6) yes
C(5) C(14) N(4) C(16) -172.7(6) yes
C(6) O(5) C(21) C(22) -165.4(5) yes
C(7) N(1) C(8) C(9) -20.0(7) yes
C(7) N(1) C(8) C(10) -144.7(8) yes
C(7) N(1) C(8) C(11) 98.6(7) yes
C(7) N(2) C(9) C(8) -22.1(7) yes
C(7) N(2) C(9) C(12) 95.7(8) yes
C(7) N(2) C(9) C(13) -145.5(8) yes
C(10) C(8) C(9) C(12) 31.1(10) yes
C(10) C(8) C(9) C(13) -99.5(9) yes
C(11) C(8) C(9) C(12) 160.0(7) yes
C(11) C(8) C(9) C(13) 29.3(10) yes
C(14) N(3) C(15) C(16) -20.8(7) yes
C(14) N(3) C(15) C(17) -143.1(7) yes
C(14) N(3) C(15) C(18) 97.2(6) yes
C(14) N(4) C(16) C(15) -16.9(6) yes
C(14) N(4) C(16) C(19) 102.7(6) yes
C(14) N(4) C(16) C(20) -138.7(6) yes
C(17) C(15) C(16) C(19) 26.7(8) yes
C(17) C(15) C(16) C(20) -102.2(7) yes
C(18) C(15) C(16) C(19) 155.1(6) yes
C(18) C(15) C(16) C(20) 26.2(8) yes
C(21) C(22) C(23) C(24) 173.5(6) yes
C(21) C(22) C(27) C(26) -175.4(6) yes
C(22) C(23) C(24) C(25) 0(1) yes
C(22) C(27) C(26) C(25) 2(1) yes
C(23) C(22) C(27) C(26) 0(1) yes
C(23) C(24) C(25) C(26) 1(1) yes
C(23) C(24) C(25) C(28) -175.5(6) yes
C(24) C(23) C(22) C(27) -1(1) yes
C(24) C(25) C(26) C(27) -3(1) yes
C(25) C(28) N(5) C(29) 169.2(6) yes
C(25) C(28) N(6) C(30) 173.2(6) yes
C(27) C(26) C(25) C(28) 173.9(7) yes
C(28) N(5) C(29) C(30) 22.5(7) yes
C(28) N(5) C(29) C(31) -96.2(7) yes
C(28) N(5) C(29) C(32) 146.5(7) yes
C(28) N(6) C(30) C(29) 20.8(7) yes
C(28) N(6) C(30) C(33) -96.9(7) yes
C(28) N(6) C(30) C(34) 143.8(7) yes
C(31) C(29) C(30) C(33) -159.5(6) yes
C(31) C(29) C(30) C(34) -31.0(8) yes
C(32) C(29) C(30) C(33) -32.3(9) yes
C(32) C(29) C(30) C(34) 96.2(8) yes
C(32) C(29) C(30) C(34) 96.2(8) yes
