#------------------------------------------------------------------------------
#$Date: 2022-05-06 19:53:11 +0300 (Fri, 06 May 2022) $
#$Revision: 275120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/43/7204378.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_7204378
loop_
_publ_author_name
'Yoshitake, Yasuyuki'
'Misaka, Junichi'
'Setoguchi, Koji'
'Abe, Masaki'
'Kawaji, Tomohiro'
'Eto, Masashi'
'Harano, Kazunobu'
_publ_section_title
;
 Non-hydroxylic clathrate hosts of [4 + 2]π cycloadducts of
 phencyclone and N-arylmaleimides: recognition of aromatic guests
;
_journal_coden_ASTM              JCSPGI
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1611
_journal_page_last               1619
_journal_paper_doi               10.1039/b201915a
_journal_year                    2002
_chemical_formula_sum            'C48 H37 N O3'
_chemical_formula_weight         675.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat May 11 19:35:11 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                101.11(3)
_cell_angle_beta                 114.33(2)
_cell_angle_gamma                95.93(3)
_cell_formula_units_Z            2
_cell_length_a                   11.385(4)
_cell_length_b                   16.895(5)
_cell_length_c                   10.483(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      18.5
_cell_volume                     1764.8(12)
_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    SAPI91
_diffrn_measured_fraction_theta_full 1.0011
_diffrn_measured_fraction_theta_max 1.0011
_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  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8513
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_number_parameters     565
_refine_ls_number_reflns         4962
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0259
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00490|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4962
_reflns_number_total             8103
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b201915a.txt
_cod_data_source_block           yy_pcmx_pc-m-Me_p-xylene
_cod_original_cell_volume        1764(1)
_cod_original_sg_symbol_H-M      'P -1        '
_cod_original_formula_sum        'C48 H37 N O3 '
_cod_database_code               7204378
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(8) O 0.5291(1) 0.45038(9) 0.1497(2) 0.0528(4) Uani 1.00 d . . .
O(34) O 0.5551(2) 0.1578(1) -0.1720(2) 0.0643(5) Uani 1.00 d . . .
O(37) O 0.1627(2) 0.23723(10) -0.3682(2) 0.0601(5) Uani 1.00 d . . .
N(35) N 0.3446(2) 0.1789(1) -0.2852(2) 0.0446(4) Uani 1.00 d . . .
C(1) C 0.3333(2) 0.3550(1) -0.0584(2) 0.0372(5) Uani 1.00 d . . .
C(2) C 0.2947(2) 0.2796(1) -0.0117(2) 0.0360(4) Uani 1.00 d . . .
C(3) C 0.4046(2) 0.2475(1) 0.0489(2) 0.0361(4) Uani 1.00 d . . .
C(4) C 0.5239(2) 0.3023(1) 0.0553(2) 0.0363(5) Uani 1.00 d . . .
C(5) C 0.5032(2) 0.2914(1) -0.1057(2) 0.0379(5) Uani 1.00 d . . .
C(6) C 0.3734(2) 0.3211(1) -0.1811(2) 0.0388(5) Uani 1.00 d . . .
C(7) C 0.4743(2) 0.3845(1) 0.0685(2) 0.0376(5) Uani 1.00 d . . .
C(9) C 0.2516(2) 0.4205(1) -0.0768(2) 0.0422(5) Uani 1.00 d . . .
C(10) C 0.2391(2) 0.4633(1) 0.0420(3) 0.0558(6) Uani 1.00 d . . .
C(11) C 0.1635(3) 0.5237(2) 0.0286(4) 0.0680(8) Uani 1.00 d . . .
C(12) C 0.1014(3) 0.5415(2) -0.1021(4) 0.0716(9) Uani 1.00 d . . .
C(13) C 0.1136(3) 0.4995(2) -0.2207(4) 0.0708(9) Uani 1.00 d . . .
C(14) C 0.1885(2) 0.4391(1) -0.2089(3) 0.0536(6) Uani 1.00 d . . .
C(15) C 0.6589(2) 0.3050(1) 0.1709(2) 0.0412(5) Uani 1.00 d . . .
C(16) C 0.7587(2) 0.2805(1) 0.1393(3) 0.0499(6) Uani 1.00 d . . .
C(17) C 0.8804(2) 0.2821(2) 0.2514(3) 0.0618(7) Uani 1.00 d . . .
C(18) C 0.9039(2) 0.3093(2) 0.3930(3) 0.0683(7) Uani 1.00 d . . .
C(19) C 0.8059(3) 0.3352(2) 0.4253(3) 0.0674(8) Uani 1.00 d . . .
C(20) C 0.6833(2) 0.3327(2) 0.3148(2) 0.0538(6) Uani 1.00 d . . .
C(21) C 0.1676(2) 0.2412(1) -0.0320(2) 0.0396(5) Uani 1.00 d . . .
C(22) C 0.0513(2) 0.2706(1) -0.0985(3) 0.0519(6) Uani 1.00 d . . .
C(23) C -0.0655(2) 0.2333(2) -0.1081(3) 0.0629(7) Uani 1.00 d . . .
C(24) C -0.0732(2) 0.1657(2) -0.0537(3) 0.0646(8) Uani 1.00 d . . .
C(25) C 0.0366(2) 0.1341(1) 0.0082(3) 0.0558(7) Uani 1.00 d . . .
C(26) C 0.1599(2) 0.1696(1) 0.0196(2) 0.0418(5) Uani 1.00 d . . .
C(27) C 0.2747(2) 0.1331(1) 0.0759(2) 0.0430(5) Uani 1.00 d . . .
C(28) C 0.2682(2) 0.0584(1) 0.1172(3) 0.0571(7) Uani 1.00 d . . .
C(29) C 0.3748(3) 0.0220(2) 0.1628(3) 0.0654(8) Uani 1.00 d . . .
C(30) C 0.4930(3) 0.0572(1) 0.1686(3) 0.0595(7) Uani 1.00 d . . .
C(31) C 0.5047(2) 0.1308(1) 0.1334(2) 0.0493(6) Uani 1.00 d . . .
C(32) C 0.3973(2) 0.1704(1) 0.0881(2) 0.0390(5) Uani 1.00 d . . .
C(33) C 0.4770(2) 0.2026(1) -0.1877(2) 0.0434(5) Uani 1.00 d . . .
C(36) C 0.2775(2) 0.2439(1) -0.2908(2) 0.0432(5) Uani 1.00 d . . .
C(38) C 0.2804(2) 0.0935(1) -0.3596(2) 0.0480(5) Uani 1.00 d . . .
C(39) C 0.3032(3) 0.0523(2) -0.4707(3) 0.0700(8) Uani 1.00 d . . .
C(40) C 0.2415(4) -0.0301(2) -0.5349(4) 0.085(1) Uani 1.00 d . . .
C(41) C 0.1616(3) -0.0690(2) -0.4876(3) 0.0763(8) Uani 1.00 d . . .
C(42) C 0.1414(2) -0.0283(1) -0.3744(3) 0.0598(6) Uani 1.00 d . . .
C(43) C 0.0586(3) -0.0706(2) -0.3180(4) 0.090(1) Uani 1.00 d . . .
C(44) C 0.2015(2) 0.0549(1) -0.3110(3) 0.0534(6) Uani 1.00 d . . .
H(1) H 0.577(2) 0.321(1) -0.108(2) 0.038(5) Uiso 1.00 calc . . .
H(2) H 0.382(2) 0.364(1) -0.229(2) 0.042(5) Uiso 1.00 calc . . .
H(3) H 0.285(3) 0.451(2) 0.140(3) 0.070(7) Uiso 1.00 calc . . .
H(4) H 0.157(4) 0.552(2) 0.118(4) 0.110(9) Uiso 1.00 calc . . .
H(5) H 0.046(3) 0.582(2) -0.108(4) 0.099(8) Uiso 1.00 calc . . .
H(6) H 0.075(3) 0.512(2) -0.313(3) 0.082(8) Uiso 1.00 calc . . .
H(7) H 0.199(3) 0.410(2) -0.295(3) 0.078(8) Uiso 1.00 calc . . .
H(8) H 0.744(2) 0.261(2) 0.038(3) 0.061(7) Uiso 1.00 calc . . .
H(9) H 0.949(3) 0.265(2) 0.229(3) 0.078(8) Uiso 1.00 calc . . .
H(10) H 0.990(3) 0.305(2) 0.470(3) 0.084(8) Uiso 1.00 calc . . .
H(11) H 0.822(3) 0.354(2) 0.530(4) 0.082(8) Uiso 1.00 calc . . .
H(12) H 0.618(3) 0.351(2) 0.338(3) 0.059(7) Uiso 1.00 calc . . .
H(13) H 0.055(3) 0.317(2) -0.137(3) 0.065(7) Uiso 1.00 calc . . .
H(14) H -0.143(3) 0.253(2) -0.148(3) 0.073(7) Uiso 1.00 calc . . .
H(15) H -0.148(3) 0.140(2) -0.056(3) 0.067(7) Uiso 1.00 calc . . .
H(16) H 0.032(2) 0.086(2) 0.047(3) 0.056(6) Uiso 1.00 calc . . .
H(17) H 0.185(3) 0.035(2) 0.120(3) 0.072(7) Uiso 1.00 calc . . .
H(18) H 0.365(3) -0.029(2) 0.190(4) 0.099(8) Uiso 1.00 calc . . .
H(19) H 0.572(3) 0.032(2) 0.201(3) 0.063(7) Uiso 1.00 calc . . .
H(20) H 0.578(3) 0.155(2) 0.132(3) 0.065(7) Uiso 1.00 calc . . .
H(21) H 0.360(3) 0.084(2) -0.496(3) 0.081(8) Uiso 1.00 calc . . .
H(22) H 0.261(3) -0.058(2) -0.617(4) 0.109(9) Uiso 1.00 calc . . .
H(23) H 0.115(3) -0.127(2) -0.537(4) 0.102(9) Uiso 1.00 calc . . .
H(24) H 0.192(2) 0.085(2) -0.224(3) 0.063(7) Uiso 1.00 calc . . .
H(25) H -0.0145 -0.0447 -0.3210 0.0994 Uiso 1.00 calc . . .
H(26) H 0.0219 -0.1277 -0.3683 0.0994 Uiso 1.00 calc . . .
H(27) H 0.1091 -0.0697 -0.2151 0.0624 Uiso 1.00 calc . . .
C(45) C 0.5932(4) 0.2159(3) 0.5404(4) 0.105(1) Uani 1.00 d . . .
C(46) C 0.5035(3) 0.2755(2) 0.5187(3) 0.0721(9) Uani 1.00 d . . .
C(47) C 0.5459(3) 0.3583(2) 0.5924(3) 0.0807(9) Uani 1.00 d . . .
C(48) C 0.4626(3) 0.4131(2) 0.5681(3) 0.0792(9) Uani 1.00 d . . .
C(49) C 0.3322(3) 0.3879(2) 0.4672(3) 0.0715(9) Uani 1.00 d . . .
C(50) C 0.2414(4) 0.4466(2) 0.4391(5) 0.102(1) Uani 1.00 d . . .
C(51) C 0.2902(3) 0.3050(2) 0.3930(3) 0.0819(9) Uani 1.00 d . . .
C(52) C 0.3731(4) 0.2510(2) 0.4201(3) 0.0797(9) Uani 1.00 d . . .
H(28) H 0.6391 0.3789 0.6666 0.0995 Uiso 1.00 calc . . .
H(29) H 0.4958 0.4710 0.6235 0.0925 Uiso 1.00 calc . . .
H(30) H 0.1966 0.2858 0.3224 0.0995 Uiso 1.00 calc . . .
H(31) H 0.3404 0.1919 0.3634 0.0624 Uiso 1.00 calc . . .
H(32) H 0.5685 0.1721 0.5762 0.1228 Uiso 1.00 calc . . .
H(33) H 0.6044 0.1930 0.4572 0.1228 Uiso 1.00 calc . . .
H(34) H 0.6847 0.2440 0.6172 0.0925 Uiso 1.00 calc . . .
H(35) H 0.2845 0.5030 0.4970 0.1194 Uiso 1.00 calc . . .
H(36) H 0.2042 0.4502 0.3383 0.1194 Uiso 1.00 calc . . .
H(37) H 0.1672 0.4326 0.4584 0.0947 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)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(33) N(35) C(36) 113.3(2) . . . yes
C(33) N(35) C(38) 122.6(2) . . . yes
C(36) N(35) C(38) 123.7(2) . . . yes
C(2) C(1) C(6) 105.8(1) . . . yes
C(2) C(1) C(7) 96.2(1) . . . yes
C(2) C(1) C(9) 120.3(2) . . . yes
C(6) C(1) C(7) 97.6(1) . . . yes
C(6) C(1) C(9) 118.4(2) . . . yes
C(7) C(1) C(9) 114.2(2) . . . yes
C(1) C(2) C(3) 108.3(2) . . . yes
C(1) C(2) C(21) 129.4(2) . . . yes
C(3) C(2) C(21) 122.1(2) . . . yes
C(2) C(3) C(4) 109.5(2) . . . yes
C(2) C(3) C(32) 121.7(2) . . . yes
C(4) C(3) C(32) 128.7(2) . . . yes
C(3) C(4) C(5) 106.8(1) . . . yes
C(3) C(4) C(7) 96.8(1) . . . yes
C(3) C(4) C(15) 119.1(2) . . . yes
C(5) C(4) C(7) 96.0(1) . . . yes
C(5) C(4) C(15) 118.8(2) . . . yes
C(7) C(4) C(15) 114.9(2) . . . yes
C(4) C(5) C(6) 104.4(1) . . . yes
C(4) C(5) C(33) 113.5(1) . . . yes
C(6) C(5) C(33) 105.2(2) . . . yes
C(1) C(6) C(5) 105.7(1) . . . yes
C(1) C(6) C(36) 112.6(2) . . . yes
C(5) C(6) C(36) 104.3(2) . . . yes
O(8) C(7) C(1) 130.6(2) . . . yes
O(8) C(7) C(4) 130.3(2) . . . yes
C(1) C(7) C(4) 99.1(1) . . . yes
C(1) C(9) C(10) 118.8(2) . . . yes
C(1) C(9) C(14) 122.2(2) . . . yes
C(10) C(9) C(14) 119.0(2) . . . yes
C(9) C(10) C(11) 120.3(2) . . . yes
C(10) C(11) C(12) 120.2(3) . . . yes
C(11) C(12) C(13) 119.9(2) . . . yes
C(12) C(13) C(14) 120.4(3) . . . yes
C(9) C(14) C(13) 120.1(3) . . . yes
C(4) C(15) C(16) 122.7(2) . . . yes
C(4) C(15) C(20) 118.1(2) . . . yes
C(16) C(15) C(20) 119.1(2) . . . yes
C(15) C(16) C(17) 119.9(2) . . . yes
C(16) C(17) C(18) 120.8(3) . . . yes
C(17) C(18) C(19) 119.7(2) . . . yes
C(18) C(19) C(20) 120.3(3) . . . yes
C(15) C(20) C(19) 120.2(2) . . . yes
C(2) C(21) C(22) 123.9(2) . . . yes
C(2) C(21) C(26) 117.4(2) . . . yes
C(22) C(21) C(26) 118.7(2) . . . yes
C(21) C(22) C(23) 120.8(2) . . . yes
C(22) C(23) C(24) 121.0(2) . . . yes
C(23) C(24) C(25) 120.0(2) . . . yes
C(24) C(25) C(26) 121.4(2) . . . yes
C(21) C(26) C(25) 118.0(2) . . . yes
C(21) C(26) C(27) 120.2(2) . . . yes
C(25) C(26) C(27) 121.8(2) . . . yes
C(26) C(27) C(28) 121.8(2) . . . yes
C(26) C(27) C(32) 120.7(2) . . . yes
C(28) C(27) C(32) 117.5(2) . . . yes
C(27) C(28) C(29) 121.5(2) . . . yes
C(28) C(29) C(30) 120.6(2) . . . yes
C(29) C(30) C(31) 119.7(2) . . . yes
C(30) C(31) C(32) 121.0(2) . . . yes
C(3) C(32) C(27) 117.4(2) . . . yes
C(3) C(32) C(31) 123.0(2) . . . yes
C(27) C(32) C(31) 119.5(2) . . . yes
O(34) C(33) N(35) 124.4(2) . . . yes
O(34) C(33) C(5) 127.2(2) . . . yes
N(35) C(33) C(5) 108.3(2) . . . yes
O(37) C(36) N(35) 124.3(2) . . . yes
O(37) C(36) C(6) 127.3(2) . . . yes
N(35) C(36) C(6) 108.4(2) . . . yes
N(35) C(38) C(39) 120.7(2) . . . yes
N(35) C(38) C(44) 117.7(2) . . . yes
C(39) C(38) C(44) 121.5(2) . . . yes
C(38) C(39) C(40) 117.9(3) . . . yes
C(39) C(40) C(41) 120.9(3) . . . yes
C(40) C(41) C(42) 121.2(3) . . . yes
C(41) C(42) C(43) 121.8(3) . . . yes
C(41) C(42) C(44) 118.1(3) . . . yes
C(43) C(42) C(44) 120.1(3) . . . yes
C(38) C(44) C(42) 120.4(2) . . . yes
C(45) C(46) C(47) 122.8(3) . . . yes
C(45) C(46) C(52) 120.9(3) . . . yes
C(47) C(46) C(52) 116.2(3) . . . yes
C(46) C(47) C(48) 122.1(3) . . . yes
C(47) C(48) C(49) 121.2(3) . . . yes
C(48) C(49) C(50) 121.7(3) . . . yes
C(48) C(49) C(51) 116.6(3) . . . yes
C(50) C(49) C(51) 121.7(3) . . . yes
C(49) C(51) C(52) 121.7(3) . . . yes
C(46) C(52) C(51) 122.2(3) . . . 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(8) C(7) 1.187(2) . . yes
O(34) C(33) 1.206(2) . . yes
O(37) C(36) 1.200(2) . . yes
N(35) C(33) 1.388(3) . . yes
N(35) C(36) 1.397(3) . . yes
N(35) C(38) 1.451(3) . . yes
C(1) C(2) 1.536(3) . . yes
C(1) C(6) 1.563(3) . . yes
C(1) C(7) 1.554(3) . . yes
C(1) C(9) 1.508(3) . . yes
C(2) C(3) 1.371(3) . . yes
C(2) C(21) 1.435(3) . . yes
C(3) C(4) 1.533(3) . . yes
C(3) C(32) 1.444(3) . . yes
C(4) C(5) 1.574(3) . . yes
C(4) C(7) 1.554(3) . . yes
C(4) C(15) 1.504(3) . . yes
C(5) C(6) 1.550(3) . . yes
C(5) C(33) 1.510(3) . . yes
C(6) C(36) 1.520(3) . . yes
C(9) C(10) 1.384(3) . . yes
C(9) C(14) 1.388(3) . . yes
C(10) C(11) 1.393(3) . . yes
C(11) C(12) 1.368(4) . . yes
C(12) C(13) 1.375(4) . . yes
C(13) C(14) 1.388(3) . . yes
C(15) C(16) 1.389(3) . . yes
C(15) C(20) 1.388(3) . . yes
C(16) C(17) 1.392(3) . . yes
C(17) C(18) 1.367(4) . . yes
C(18) C(19) 1.381(4) . . yes
C(19) C(20) 1.389(3) . . yes
C(21) C(22) 1.412(3) . . yes
C(21) C(26) 1.426(3) . . yes
C(22) C(23) 1.367(3) . . yes
C(23) C(24) 1.380(4) . . yes
C(24) C(25) 1.369(4) . . yes
C(25) C(26) 1.417(3) . . yes
C(26) C(27) 1.452(3) . . yes
C(27) C(28) 1.415(3) . . yes
C(27) C(32) 1.415(3) . . yes
C(28) C(29) 1.367(3) . . yes
C(29) C(30) 1.386(4) . . yes
C(30) C(31) 1.372(3) . . yes
C(31) C(32) 1.408(3) . . yes
C(38) C(39) 1.371(4) . . yes
C(38) C(44) 1.371(3) . . yes
C(39) C(40) 1.390(4) . . yes
C(40) C(41) 1.372(5) . . yes
C(41) C(42) 1.369(4) . . yes
C(42) C(43) 1.494(4) . . yes
C(42) C(44) 1.397(3) . . yes
C(45) C(46) 1.489(5) . . yes
C(46) C(47) 1.386(4) . . yes
C(46) C(52) 1.374(4) . . yes
C(47) C(48) 1.376(5) . . yes
C(48) C(49) 1.380(4) . . yes
C(49) C(50) 1.487(5) . . yes
C(49) C(51) 1.390(4) . . yes
C(51) C(52) 1.364(4) . . 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
_geom_contact_publ_flag
O(8) C(14) 3.299(3) . 2_665 ?
O(8) C(48) 3.343(3) . 2_666 ?
O(8) C(9) 3.559(3) . 2_665 ?
O(34) C(29) 3.228(3) . 2_655 ?
O(34) C(45) 3.518(4) . 1_554 ?
O(37) C(18) 3.502(3) . 1_454 ?
C(11) C(11) 3.496(5) . 2_565 ?
C(11) C(12) 3.529(4) . 2_565 ?
C(12) C(16) 3.422(4) . 2_665 ?
C(27) C(52) 3.417(4) . . ?
C(42) C(42) 3.584(5) . 2_554 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O(8) C(7) C(1) C(2) -129.9(2) . . . . yes
O(8) C(7) C(1) C(6) 123.2(2) . . . . yes
O(8) C(7) C(1) C(9) -2.7(3) . . . . yes
O(8) C(7) C(4) C(3) 131.9(2) . . . . yes
O(8) C(7) C(4) C(5) -120.3(2) . . . . yes
O(8) C(7) C(4) C(15) 5.4(3) . . . . yes
O(34) C(33) N(35) C(36) -175.2(2) . . . . yes
O(34) C(33) N(35) C(38) 11.9(3) . . . . yes
O(34) C(33) C(5) C(4) -72.6(3) . . . . yes
O(34) C(33) C(5) C(6) 173.9(2) . . . . yes
O(34) C(33) C(5) H(1) 51(1) . . . . no
O(37) C(36) N(35) C(33) 179.5(2) . . . . yes
O(37) C(36) N(35) C(38) -7.6(3) . . . . yes
O(37) C(36) C(6) C(1) 61.6(3) . . . . yes
O(37) C(36) C(6) C(5) 175.7(2) . . . . yes
O(37) C(36) C(6) H(2) -61(1) . . . . no
N(35) C(33) C(5) C(4) 106.1(2) . . . . yes
N(35) C(33) C(5) C(6) -7.4(2) . . . . yes
N(35) C(33) C(5) H(1) -129(1) . . . . no
N(35) C(36) C(6) C(1) -116.8(2) . . . . yes
N(35) C(36) C(6) C(5) -2.8(2) . . . . yes
N(35) C(36) C(6) H(2) 119(1) . . . . no
N(35) C(38) C(39) C(40) 178.3(3) . . . . yes
N(35) C(38) C(39) H(21) -2(2) . . . . no
N(35) C(38) C(44) C(42) -177.3(2) . . . . yes
N(35) C(38) C(44) H(24) -2(1) . . . . no
C(1) C(2) C(3) C(4) 3.6(2) . . . . yes
C(1) C(2) C(3) C(32) -172.5(2) . . . . yes
C(1) C(2) C(21) C(22) -2.3(3) . . . . yes
C(1) C(2) C(21) C(26) 178.2(2) . . . . yes
C(1) C(6) C(5) C(4) 5.1(2) . . . . yes
C(1) C(6) C(5) C(33) 124.8(2) . . . . yes
C(1) C(6) C(5) H(1) -115(1) . . . . no
C(1) C(7) C(4) C(3) -49.4(2) . . . . yes
C(1) C(7) C(4) C(5) 58.4(1) . . . . yes
C(1) C(7) C(4) C(15) -175.9(2) . . . . yes
C(1) C(9) C(10) C(11) -179.4(2) . . . . yes
C(1) C(9) C(10) H(3) 0(1) . . . . no
C(1) C(9) C(14) C(13) 179.5(2) . . . . yes
C(1) C(9) C(14) H(7) -1(1) . . . . no
C(2) C(1) C(6) C(5) -68.4(2) . . . . yes
C(2) C(1) C(6) C(36) 44.8(2) . . . . yes
C(2) C(1) C(6) H(2) 168(1) . . . . no
C(2) C(1) C(7) C(4) 51.4(2) . . . . yes
C(2) C(1) C(9) C(10) 61.3(2) . . . . yes
C(2) C(1) C(9) C(14) -118.6(2) . . . . yes
C(2) C(3) C(4) C(5) -69.3(2) . . . . yes
C(2) C(3) C(4) C(7) 29.1(2) . . . . yes
C(2) C(3) C(4) C(15) 152.6(2) . . . . yes
C(2) C(3) C(32) C(27) -6.5(3) . . . . yes
C(2) C(3) C(32) C(31) 171.8(2) . . . . yes
C(2) C(21) C(22) C(23) -176.8(2) . . . . yes
C(2) C(21) C(22) H(13) 3(1) . . . . no
C(2) C(21) C(26) C(25) 176.2(2) . . . . yes
C(2) C(21) C(26) C(27) -6.4(3) . . . . yes
C(3) C(2) C(1) C(6) 65.0(2) . . . . yes
C(3) C(2) C(1) C(7) -34.7(2) . . . . yes
C(3) C(2) C(1) C(9) -157.5(2) . . . . yes
C(3) C(2) C(21) C(22) -177.7(2) . . . . yes
C(3) C(2) C(21) C(26) 2.8(3) . . . . yes
C(3) C(4) C(5) C(6) 60.7(2) . . . . yes
C(3) C(4) C(5) C(33) -53.3(2) . . . . yes
C(3) C(4) C(5) H(1) -176(1) . . . . no
C(3) C(4) C(15) C(16) 118.6(2) . . . . yes
C(3) C(4) C(15) C(20) -61.0(2) . . . . yes
C(3) C(32) C(27) C(26) 2.8(3) . . . . yes
C(3) C(32) C(27) C(28) -178.7(2) . . . . yes
C(3) C(32) C(31) C(30) -179.5(2) . . . . yes
C(3) C(32) C(31) H(20) -3(1) . . . . no
C(4) C(3) C(2) C(21) 179.9(2) . . . . yes
C(4) C(3) C(32) C(27) 178.2(2) . . . . yes
C(4) C(3) C(32) C(31) -3.5(3) . . . . yes
C(4) C(5) C(6) C(36) -113.7(2) . . . . yes
C(4) C(5) C(6) H(2) 125(1) . . . . no
C(4) C(7) C(1) C(6) -55.5(2) . . . . yes
C(4) C(7) C(1) C(9) 178.6(2) . . . . yes
C(4) C(15) C(16) C(17) -178.1(2) . . . . yes
C(4) C(15) C(16) H(8) 1(1) . . . . no
C(4) C(15) C(20) C(19) 179.1(2) . . . . yes
C(4) C(15) C(20) H(12) -1(1) . . . . no
C(5) C(4) C(3) C(32) 106.5(2) . . . . yes
C(5) C(4) C(15) C(16) -14.6(3) . . . . yes
C(5) C(4) C(15) C(20) 165.9(2) . . . . yes
C(5) C(6) C(1) C(7) 30.2(2) . . . . yes
C(5) C(6) C(1) C(9) 153.1(2) . . . . yes
C(5) C(33) N(35) C(36) 6.0(2) . . . . yes
C(5) C(33) N(35) C(38) -166.9(2) . . . . yes
C(6) C(1) C(2) C(21) -110.9(2) . . . . yes
C(6) C(1) C(9) C(10) -166.4(2) . . . . yes
C(6) C(1) C(9) C(14) 13.8(3) . . . . yes
C(6) C(5) C(4) C(7) -38.2(2) . . . . yes
C(6) C(5) C(4) C(15) -161.1(2) . . . . yes
C(6) C(36) N(35) C(33) -2.0(2) . . . . yes
C(6) C(36) N(35) C(38) 170.9(2) . . . . yes
C(7) C(1) C(2) C(21) 149.4(2) . . . . yes
C(7) C(1) C(6) C(36) 143.5(2) . . . . yes
C(7) C(1) C(6) H(2) -92(1) . . . . no
C(7) C(1) C(9) C(10) -52.3(2) . . . . yes
C(7) C(1) C(9) C(14) 127.8(2) . . . . yes
C(7) C(4) C(3) C(32) -155.1(2) . . . . yes
C(7) C(4) C(5) C(33) -152.2(2) . . . . yes
C(7) C(4) C(5) H(1) 84(1) . . . . no
C(7) C(4) C(15) C(16) -127.4(2) . . . . yes
C(7) C(4) C(15) C(20) 53.0(2) . . . . yes
C(9) C(1) C(2) C(21) 26.6(3) . . . . yes
C(9) C(1) C(6) C(36) -93.7(2) . . . . yes
C(9) C(1) C(6) H(2) 30(1) . . . . no
C(9) C(10) C(11) C(12) -0.3(4) . . . . yes
C(9) C(10) C(11) H(4) 179(2) . . . . no
C(9) C(14) C(13) C(12) 0.1(4) . . . . yes
C(9) C(14) C(13) H(6) 177(2) . . . . no
C(10) C(9) C(14) C(13) -0.3(3) . . . . yes
C(10) C(9) C(14) H(7) 178(1) . . . . no
C(10) C(11) C(12) C(13) 0.0(4) . . . . yes
C(10) C(11) C(12) H(5) 176(2) . . . . no
C(11) C(10) C(9) C(14) 0.4(3) . . . . yes
C(11) C(12) C(13) C(14) 0.1(4) . . . . yes
C(11) C(12) C(13) H(6) -176(2) . . . . no
C(12) C(11) C(10) H(3) 179(1) . . . . no
C(12) C(13) C(14) H(7) -178(1) . . . . no
C(13) C(12) C(11) H(4) -179(2) . . . . no
C(14) C(9) C(10) H(3) -179(1) . . . . no
C(14) C(13) C(12) H(5) -176(2) . . . . no
C(15) C(4) C(3) C(32) -31.7(3) . . . . yes
C(15) C(4) C(5) C(33) 85.0(2) . . . . yes
C(15) C(4) C(5) H(1) -38(1) . . . . no
C(15) C(16) C(17) C(18) -1.3(4) . . . . yes
C(15) C(16) C(17) H(9) -179(1) . . . . no
C(15) C(20) C(19) C(18) -0.8(4) . . . . yes
C(15) C(20) C(19) H(11) -178(1) . . . . no
C(16) C(15) C(20) C(19) -0.5(3) . . . . yes
C(16) C(15) C(20) H(12) 178(1) . . . . no
C(16) C(17) C(18) C(19) 0.1(4) . . . . yes
C(16) C(17) C(18) H(10) 174(1) . . . . no
C(17) C(16) C(15) C(20) 1.5(3) . . . . yes
C(17) C(18) C(19) C(20) 0.9(4) . . . . yes
C(17) C(18) C(19) H(11) 178(1) . . . . no
C(18) C(17) C(16) H(8) 179(1) . . . . no
C(18) C(19) C(20) H(12) -179(1) . . . . no
C(19) C(18) C(17) H(9) 178(1) . . . . no
C(20) C(15) C(16) H(8) -179(1) . . . . no
C(20) C(19) C(18) H(10) -173(2) . . . . no
C(21) C(2) C(3) C(32) 3.7(3) . . . . yes
C(21) C(22) C(23) C(24) -0.3(4) . . . . yes
C(21) C(22) C(23) H(14) 177(2) . . . . no
C(21) C(26) C(25) C(24) 1.7(3) . . . . yes
C(21) C(26) C(25) H(16) -177(1) . . . . no
C(21) C(26) C(27) C(28) -174.8(2) . . . . yes
C(21) C(26) C(27) C(32) 3.6(3) . . . . yes
C(22) C(21) C(26) C(25) -3.3(3) . . . . yes
C(22) C(21) C(26) C(27) 174.1(2) . . . . yes
C(22) C(23) C(24) C(25) -1.4(4) . . . . yes
C(22) C(23) C(24) H(15) 178(2) . . . . no
C(23) C(22) C(21) C(26) 2.7(3) . . . . yes
C(23) C(24) C(25) C(26) 0.6(4) . . . . yes
C(23) C(24) C(25) H(16) -179(1) . . . . no
C(24) C(23) C(22) H(13) 179(1) . . . . no
C(24) C(25) C(26) C(27) -175.7(2) . . . . yes
C(25) C(24) C(23) H(14) -179(1) . . . . no
C(25) C(26) C(27) C(28) 2.5(3) . . . . yes
C(25) C(26) C(27) C(32) -179.1(2) . . . . yes
C(26) C(21) C(22) H(13) -177(1) . . . . no
C(26) C(25) C(24) H(15) -179(1) . . . . no
C(26) C(27) C(28) C(29) 176.4(2) . . . . yes
C(26) C(27) C(28) H(17) -8(1) . . . . no
C(26) C(27) C(32) C(31) -175.6(2) . . . . yes
C(27) C(26) C(25) H(16) 4(1) . . . . no
C(27) C(28) C(29) C(30) -0.6(4) . . . . yes
C(27) C(28) C(29) H(18) 179(2) . . . . no
C(27) C(32) C(31) C(30) -1.2(3) . . . . yes
C(27) C(32) C(31) H(20) 174(1) . . . . no
C(28) C(27) C(32) C(31) 2.9(3) . . . . yes
C(28) C(29) C(30) C(31) 2.4(4) . . . . yes
C(28) C(29) C(30) H(19) -179(1) . . . . no
C(29) C(28) C(27) C(32) -2.1(4) . . . . yes
C(29) C(30) C(31) C(32) -1.5(4) . . . . yes
C(29) C(30) C(31) H(20) -177(2) . . . . no
C(30) C(29) C(28) H(17) -175(1) . . . . no
C(31) C(30) C(29) H(18) -178(2) . . . . no
C(32) C(27) C(28) H(17) 173(1) . . . . no
C(32) C(31) C(30) H(19) -179(1) . . . . no
C(33) N(35) C(38) C(39) -73.8(3) . . . . yes
C(33) N(35) C(38) C(44) 103.4(2) . . . . yes
C(33) C(5) C(6) C(36) 6.0(2) . . . . yes
C(33) C(5) C(6) H(2) -114(1) . . . . no
C(36) N(35) C(38) C(39) 114.0(3) . . . . yes
C(36) N(35) C(38) C(44) -68.8(3) . . . . yes
C(36) C(6) C(5) H(1) 125(1) . . . . no
C(38) C(39) C(40) C(41) -0.7(5) . . . . yes
C(38) C(39) C(40) H(22) -179(2) . . . . no
C(38) C(44) C(42) C(41) -1.4(4) . . . . yes
C(38) C(44) C(42) C(43) 178.3(2) . . . . yes
C(39) C(38) C(44) C(42) -0.2(4) . . . . yes
C(39) C(38) C(44) H(24) 174(1) . . . . no
C(39) C(40) C(41) C(42) -0.9(5) . . . . yes
C(39) C(40) C(41) H(23) 177(2) . . . . no
C(40) C(39) C(38) C(44) 1.2(4) . . . . yes
C(40) C(41) C(42) C(43) -177.7(3) . . . . yes
C(40) C(41) C(42) C(44) 1.9(4) . . . . yes
C(41) C(40) C(39) H(21) -179(2) . . . . no
C(41) C(42) C(43) H(25) -122.3 . . . . no
C(41) C(42) C(43) H(26) -0.1 . . . . no
C(41) C(42) C(43) H(27) 119.6 . . . . no
C(41) C(42) C(44) H(24) -176(1) . . . . no
C(42) C(41) C(40) H(22) 178(2) . . . . no
C(43) C(42) C(41) H(23) 3(2) . . . . no
C(43) C(42) C(44) H(24) 3(1) . . . . no
C(44) C(38) C(39) H(21) -179(2) . . . . no
C(44) C(42) C(41) H(23) -176(2) . . . . no
C(44) C(42) C(43) H(25) 58.0 . . . . no
C(44) C(42) C(43) H(26) -179.7 . . . . no
C(44) C(42) C(43) H(27) -60.1 . . . . no
H(1) C(5) C(6) H(2) 4(1) . . . . no
H(3) C(10) C(11) H(4) 0(2) . . . . no
H(4) C(11) C(12) H(5) -2(3) . . . . no
H(5) C(12) C(13) H(6) 6(3) . . . . no
H(6) C(13) C(14) H(7) -1(2) . . . . no
H(8) C(16) C(17) H(9) 1(2) . . . . no
H(9) C(17) C(18) H(10) -7(2) . . . . no
H(10) C(18) C(19) H(11) 4(2) . . . . no
H(11) C(19) C(20) H(12) 2(2) . . . . no
H(13) C(22) C(23) H(14) -2(2) . . . . no
H(14) C(23) C(24) H(15) 0(2) . . . . no
H(15) C(24) C(25) H(16) 0(2) . . . . no
H(17) C(28) C(29) H(18) 4(2) . . . . no
H(18) C(29) C(30) H(19) 0(2) . . . . no
H(19) C(30) C(31) H(20) 4(2) . . . . no
H(21) C(39) C(40) H(22) 0(3) . . . . no
H(22) C(40) C(41) H(23) -3(3) . . . . no
C(45) C(46) C(47) C(48) 178.1(3) . . . . yes
C(45) C(46) C(47) H(28) -2.9 . . . . no
C(45) C(46) C(52) C(51) -176.9(3) . . . . yes
C(45) C(46) C(52) H(31) 0.0 . . . . no
C(46) C(47) C(48) C(49) -0.6(5) . . . . yes
C(46) C(47) C(48) H(29) 179.0 . . . . no
C(46) C(52) C(51) C(49) -2.0(5) . . . . yes
C(46) C(52) C(51) H(30) -179.3 . . . . no
C(47) C(46) C(45) H(32) 118.8 . . . . no
C(47) C(46) C(45) H(33) -115.6 . . . . no
C(47) C(46) C(45) H(34) 2.3 . . . . no
C(47) C(46) C(52) C(51) 1.6(4) . . . . yes
C(47) C(46) C(52) H(31) 178.4 . . . . no
C(47) C(48) C(49) C(50) -179.5(3) . . . . yes
C(47) C(48) C(49) C(51) 0.3(4) . . . . yes
C(48) C(47) C(46) C(52) -0.3(4) . . . . yes
C(48) C(49) C(50) H(35) 1.3 . . . . no
C(48) C(49) C(50) H(36) 120.0 . . . . no
C(48) C(49) C(50) H(37) -119.6 . . . . no
C(48) C(49) C(51) C(52) 1.0(4) . . . . yes
C(48) C(49) C(51) H(30) 178.4 . . . . no
C(49) C(48) C(47) H(28) -179.6 . . . . no
C(49) C(51) C(52) H(31) -178.8 . . . . no
C(50) C(49) C(48) H(29) 0.9 . . . . no
C(50) C(49) C(51) C(52) -179.2(3) . . . . yes
C(50) C(49) C(51) H(30) -1.8 . . . . no
C(51) C(49) C(48) H(29) -179.3 . . . . no
C(51) C(49) C(50) H(35) -178.5 . . . . no
C(51) C(49) C(50) H(36) -59.8 . . . . no
C(51) C(49) C(50) H(37) 60.6 . . . . no
C(52) C(46) C(45) H(32) -62.9 . . . . no
C(52) C(46) C(45) H(33) 62.7 . . . . no
C(52) C(46) C(45) H(34) -179.4 . . . . no
C(52) C(46) C(47) H(28) 178.7 . . . . no
H(28) C(47) C(48) H(29) 0.0 . . . . no
H(30) C(51) C(52) H(31) 3.9 . . . . no
H(30) C(51) C(52) H(31) 3.9 . . . . no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T19:50:00+03:00
'Updated bibliographic information.'
