#------------------------------------------------------------------------------
#$Date: 2021-01-30 08:09:20 +0200 (Sat, 30 Jan 2021) $
#$Revision: 261318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243736.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_2243736
loop_
_publ_author_name
'Nguyen Tien, Cong'
'Vu Quoc, Trung'
'Nguyen Dang, Dat'
'Le Duc, Giang'
'Van Meervelt, Luc'
_publ_section_title
;
 Synthesis and structure of
 (E)-N-(4-methoxyphenyl)-2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide
;
_journal_coeditor_code           EY2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              184
_journal_page_last               189
_journal_paper_doi               10.1107/S2056989021000864
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C24 H21 N O4'
_chemical_formula_moiety         'C24 H21 N O4'
_chemical_formula_sum            'C24 H21 N O4'
_chemical_formula_weight         387.42
_chemical_name_systematic
(E)-N-(4-Methoxyphenyl)-2[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.443(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.3693(9)
_cell_length_b                   10.0956(4)
_cell_length_c                   39.1991(16)
_cell_measurement_reflns_used    10524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3040
_cell_measurement_theta_min      2.5470
_cell_volume                     7973.6(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2016/4 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.139
_refine_ls_abs_structure_details
;
Flack x determined using 3066 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         13137
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0451
_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)+(0.0536P)²+3.8381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                10463
_reflns_number_total             13137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ey2003sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7973.5(6)
_cod_database_code               2243736
_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   0.957
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C C1 0.52538(18) 0.3310(4) 0.51031(10) 0.0526(9) Uani d 1 . .
C C2 0.54903(19) 0.3342(4) 0.47879(11) 0.0575(10) Uani d 1 . .
H H2 0.582601 0.275806 0.475129 0.069 Uiso calc 1 . .
C C3 0.52457(19) 0.4208(4) 0.45271(11) 0.0573(10) Uani d 1 . .
H H3 0.542349 0.421858 0.432172 0.069 Uiso calc 1 . .
C C4 0.47359(18) 0.5058(4) 0.45736(10) 0.0502(9) Uani d 1 . .
C C5 0.4473(2) 0.5021(4) 0.48813(11) 0.0594(10) Uani d 1 . .
H H5 0.411984 0.557216 0.491147 0.071 Uiso calc 1 . .
C C6 0.47331(19) 0.4169(4) 0.51426(11) 0.0573(10) Uani d 1 . .
H H6 0.455802 0.416758 0.534873 0.069 Uiso calc 1 . .
C C7 0.5573(2) 0.2467(4) 0.53826(12) 0.0587(10) Uani d 1 . .
H H7 0.591131 0.192774 0.532646 0.070 Uiso calc 1 . .
C C8 0.5452(2) 0.2361(4) 0.57022(12) 0.0599(10) Uani d 1 . .
H H8 0.508842 0.280461 0.576615 0.072 Uiso calc 1 . .
C C9 0.5873(2) 0.1562(4) 0.59613(12) 0.0620(11) Uani d 1 . .
O O10 0.64060(17) 0.1112(4) 0.59019(9) 0.0906(11) Uani d 1 . .
O O11 0.45280(14) 0.5899(3) 0.43058(7) 0.0605(7) Uani d 1 . .
C C12 0.39867(19) 0.6763(4) 0.43359(11) 0.0557(10) Uani d 1 . .
H H12A 0.407276 0.724061 0.455258 0.067 Uiso calc 1 . .
H H12B 0.358500 0.624732 0.433597 0.067 Uiso calc 1 . .
C C13 0.3889(2) 0.7738(4) 0.40405(11) 0.0533(9) Uani d 1 . .
O O14 0.34232(14) 0.8522(3) 0.40251(8) 0.0680(8) Uani d 1 . .
N N15 0.43297(19) 0.7680(3) 0.38221(9) 0.0578(9) Uani d 1 . .
H H15 0.465(2) 0.713(5) 0.3875(14) 0.090(18) Uiso d 1 . .
C C16 0.44092(19) 0.8534(4) 0.35437(10) 0.0500(9) Uani d 1 . .
C C17 0.4945(2) 0.8326(4) 0.33725(12) 0.0629(11) Uani d 1 . .
H H17 0.524200 0.764848 0.344451 0.076 Uiso calc 1 . .
C C18 0.5046(2) 0.9100(5) 0.30983(13) 0.0727(13) Uani d 1 . .
H H18 0.541150 0.894121 0.298688 0.087 Uiso calc 1 . .
C C19 0.4613(2) 1.0113(4) 0.29851(11) 0.0558(10) Uani d 1 . .
C C20 0.4082(2) 1.0352(4) 0.31552(11) 0.0593(10) Uani d 1 . .
H H20 0.379305 1.104514 0.308508 0.071 Uiso calc 1 . .
C C21 0.3976(2) 0.9561(4) 0.34316(11) 0.0586(10) Uani d 1 . .
H H21 0.361163 0.972090 0.354312 0.070 Uiso calc 1 . .
O O22 0.47526(17) 1.0813(3) 0.27015(9) 0.0785(9) Uani d 1 . .
C C23 0.4348(3) 1.1920(5) 0.25957(13) 0.0838(15) Uani d 1 . .
H H23A 0.437403 1.254665 0.278138 0.126 Uiso calc 1 . .
H H23B 0.389620 1.163502 0.253399 0.126 Uiso calc 1 . .
H H23C 0.449795 1.232871 0.240003 0.126 Uiso calc 1 . .
C C24 0.5659(2) 0.1334(4) 0.63042(11) 0.0569(10) Uani d 1 . .
C C25 0.4990(2) 0.1271(5) 0.63412(13) 0.0710(12) Uani d 1 . .
H H25 0.466491 0.145226 0.615464 0.085 Uiso calc 1 . .
C C26 0.4814(3) 0.0938(5) 0.66570(16) 0.0843(15) Uani d 1 . .
H H26 0.436651 0.086164 0.667741 0.101 Uiso calc 1 . .
C C27 0.5276(3) 0.0719(5) 0.69399(15) 0.0863(15) Uani d 1 . .
H H27 0.514432 0.050205 0.715027 0.104 Uiso calc 1 . .
C C28 0.5939(3) 0.0821(6) 0.69107(13) 0.0891(15) Uani d 1 . .
H H28 0.625908 0.069040 0.710285 0.107 Uiso calc 1 . .
C C29 0.6130(2) 0.1121(5) 0.65942(12) 0.0722(12) Uani d 1 . .
H H29 0.657875 0.117932 0.657541 0.087 Uiso calc 1 . .
C C88 0.71540(18) 0.9620(4) 0.47620(10) 0.0510(9) Uani d 1 . .
C C89 0.7682(2) 0.8784(4) 0.47261(11) 0.0578(10) Uani d 1 . .
H H89 0.786685 0.880066 0.452281 0.069 Uiso calc 1 . .
C C90 0.7937(2) 0.7927(4) 0.49876(11) 0.0610(11) Uani d 1 . .
H H90 0.829296 0.738307 0.495928 0.073 Uiso calc 1 . .
C C91 0.76653(19) 0.7872(4) 0.52917(10) 0.0520(9) Uani d 1 . .
C C92 0.71456(19) 0.8711(4) 0.53360(11) 0.0573(10) Uani d 1 . .
H H92 0.696222 0.869185 0.553964 0.069 Uiso calc 1 . .
C C93 0.69038(19) 0.9573(4) 0.50755(11) 0.0615(11) Uani d 1 . .
H H93 0.656147 1.014576 0.510927 0.074 Uiso calc 1 . .
C C94 0.6835(2) 1.0468(4) 0.44841(12) 0.0611(11) Uani d 1 . .
H H94 0.649897 1.101436 0.454069 0.073 Uiso calc 1 . .
C C95 0.6959(2) 1.0566(4) 0.41620(11) 0.0582(10) Uani d 1 . .
H H95 0.732344 1.012856 0.409788 0.070 Uiso calc 1 . .
C C96 0.6526(2) 1.1356(4) 0.39051(12) 0.0640(11) Uani d 1 . .
O O97 0.60033(18) 1.1850(4) 0.39709(9) 0.0937(11) Uani d 1 . .
O O98 0.78686(14) 0.7032(3) 0.55599(7) 0.0620(7) Uani d 1 . .
C C99 0.8402(2) 0.6152(4) 0.55292(11) 0.0594(10) Uani d 1 . .
H H99A 0.880941 0.665389 0.553548 0.071 Uiso calc 1 . .
H H99B 0.831705 0.569556 0.530948 0.071 Uiso calc 1 . .
C C100 0.8481(2) 0.5145(4) 0.58202(11) 0.0545(9) Uani d 1 . .
O O101 0.89334(14) 0.4346(3) 0.58359(8) 0.0686(8) Uani d 1 . .
N N102 0.80389(19) 0.5237(3) 0.60418(9) 0.0611(9) Uani d 1 . .
H H102 0.774(2) 0.583(4) 0.5981(11) 0.059(12) Uiso d 1 . .
C C103 0.7953(2) 0.4403(4) 0.63206(10) 0.0543(9) Uani d 1 . .
C C104 0.7429(2) 0.4676(5) 0.64987(13) 0.0754(13) Uani d 1 . .
H H104 0.714696 0.537950 0.642796 0.090 Uiso calc 1 . .
C C105 0.7317(3) 0.3927(5) 0.67778(14) 0.0834(15) Uani d 1 . .
H H105 0.696575 0.413396 0.689564 0.100 Uiso calc 1 . .
C C106 0.7729(2) 0.2864(4) 0.68831(11) 0.0619(10) Uani d 1 . .
C C107 0.8236(2) 0.2568(4) 0.67065(11) 0.0642(11) Uani d 1 . .
H H107 0.850896 0.184672 0.677401 0.077 Uiso calc 1 . .
C C108 0.8353(2) 0.3330(4) 0.64263(12) 0.0688(12) Uani d 1 . .
H H108 0.870313 0.311638 0.630873 0.083 Uiso calc 1 . .
O O109 0.75760(18) 0.2193(3) 0.71677(9) 0.0859(10) Uani d 1 . .
C C110 0.7891(3) 0.0976(5) 0.72520(14) 0.0794(14) Uani d 1 . .
H H11A 0.771350 0.058445 0.744225 0.119 Uiso calc 1 . .
H H11B 0.835878 0.111699 0.731508 0.119 Uiso calc 1 . .
H H11C 0.781475 0.039459 0.705648 0.119 Uiso calc 1 . .
C C111 0.6718(2) 1.1522(4) 0.35509(12) 0.0570(10) Uani d 1 . .
C C112 0.7367(2) 1.1578(5) 0.34995(14) 0.0754(13) Uani d 1 . .
H H112 0.770263 1.145380 0.368483 0.090 Uiso calc 1 . .
C C113 0.7530(3) 1.1818(5) 0.31752(17) 0.0925(17) Uani d 1 . .
H H113 0.797270 1.189023 0.314471 0.111 Uiso calc 1 . .
C C114 0.7033(3) 1.1950(5) 0.28952(16) 0.0919(17) Uani d 1 . .
H H114 0.713993 1.210841 0.267622 0.110 Uiso calc 1 . .
C C115 0.6381(3) 1.1846(5) 0.29442(14) 0.0869(15) Uani d 1 . .
H H115 0.604606 1.190101 0.275623 0.104 Uiso calc 1 . .
C C116 0.6221(2) 1.1661(5) 0.32712(13) 0.0715(12) Uani d 1 . .
H H116 0.577831 1.162845 0.330387 0.086 Uiso calc 1 . .
C C30 0.21747(18) 0.9533(4) 0.48202(10) 0.0496(9) Uani d 1 . .
C C31 0.2688(2) 0.8659(4) 0.47755(11) 0.0558(10) Uani d 1 . .
H H31 0.286239 0.866489 0.456916 0.067 Uiso calc 1 . .
C C32 0.2939(2) 0.7789(4) 0.50326(11) 0.0564(10) Uani d 1 . .
H H32 0.328645 0.722834 0.499982 0.068 Uiso calc 1 . .
C C33 0.26782(18) 0.7743(4) 0.53404(10) 0.0501(9) Uani d 1 . .
C C34 0.21765(19) 0.8619(4) 0.53938(10) 0.0546(9) Uani d 1 . .
H H34 0.200294 0.860738 0.560032 0.066 Uiso calc 1 . .
C C35 0.19397(19) 0.9501(4) 0.51382(11) 0.0564(10) Uani d 1 . .
H H35 0.161172 1.009884 0.517789 0.068 Uiso calc 1 . .
C C36 0.1881(2) 1.0426(4) 0.45481(11) 0.0599(10) Uani d 1 . .
H H36 0.157097 1.102365 0.460922 0.072 Uiso calc 1 . .
C C37 0.1998(2) 1.0500(4) 0.42242(11) 0.0586(10) Uani d 1 . .
H H37 0.230420 0.992554 0.414903 0.070 Uiso calc 1 . .
C C38 0.1654(2) 1.1472(4) 0.39823(11) 0.0648(11) Uani d 1 . .
O O39 0.1217(2) 1.2194(4) 0.40610(9) 0.1044(14) Uani d 1 . .
O O40 0.28783(13) 0.6884(3) 0.56044(7) 0.0577(7) Uani d 1 . .
C C41 0.3425(2) 0.6041(4) 0.55772(11) 0.0571(10) Uani d 1 . .
H H41A 0.382700 0.656515 0.558958 0.069 Uiso calc 1 . .
H H41B 0.335574 0.559114 0.535619 0.069 Uiso calc 1 . .
C C42 0.3503(2) 0.5029(4) 0.58653(11) 0.0557(10) Uani d 1 . .
O O43 0.39865(15) 0.4300(3) 0.58989(8) 0.0778(9) Uani d 1 . .
N N44 0.30178(18) 0.5002(3) 0.60640(9) 0.0562(8) Uani d 1 . .
H H44 0.2711(16) 0.550(3) 0.5984(10) 0.058(12) Uiso d 1 . .
C C45 0.2971(2) 0.4147(4) 0.63466(10) 0.0532(9) Uani d 1 . .
C C46 0.3525(2) 0.3725(5) 0.65661(12) 0.0683(11) Uani d 1 . .
H H46 0.394592 0.395325 0.652004 0.082 Uiso calc 1 . .
C C47 0.3462(2) 0.2969(5) 0.68534(12) 0.0732(12) Uani d 1 . .
H H47 0.383861 0.269683 0.699975 0.088 Uiso calc 1 . .
C C48 0.2845(2) 0.2617(4) 0.69238(11) 0.0659(12) Uani d 1 . .
C C49 0.2284(2) 0.3034(5) 0.67035(13) 0.0680(12) Uani d 1 . .
H H49 0.186471 0.280207 0.675023 0.082 Uiso calc 1 . .
C C50 0.2345(2) 0.3792(4) 0.64155(11) 0.0597(10) Uani d 1 . .
H H50 0.196850 0.406161 0.626867 0.072 Uiso calc 1 . .
O O51 0.27261(19) 0.1882(4) 0.72034(9) 0.0913(11) Uani d 1 . .
C C52 0.3286(3) 0.1255(6) 0.74011(15) 0.116(2) Uani d 1 . .
H H52C 0.350910 0.071550 0.725238 0.174 Uiso calc 1 . .
H H52A 0.313871 0.070994 0.757582 0.174 Uiso calc 1 . .
H H52B 0.358526 0.191849 0.750803 0.174 Uiso calc 1 . .
C C53 0.18558(18) 1.1576(4) 0.36303(10) 0.0537(9) Uani d 1 . .
C C54 0.2096(2) 1.0521(4) 0.34642(12) 0.0666(12) Uani d 1 . .
H H54 0.214911 0.970349 0.357439 0.080 Uiso calc 1 . .
C C55 0.2258(3) 1.0657(5) 0.31364(14) 0.0847(15) Uani d 1 . .
H H55 0.241093 0.992980 0.302515 0.102 Uiso calc 1 . .
C C56 0.2194(3) 1.1880(6) 0.29730(15) 0.0879(16) Uani d 1 . .
H H56 0.231169 1.198326 0.275402 0.105 Uiso calc 1 . .
C C57 0.1955(3) 1.2938(5) 0.31388(14) 0.0806(14) Uani d 1 . .
H H57 0.191220 1.376129 0.303136 0.097 Uiso calc 1 . .
C C58 0.1778(2) 1.2789(4) 0.34613(12) 0.0692(12) Uani d 1 . .
H H58 0.160503 1.350535 0.356776 0.083 Uiso calc 1 . .
C C59 0.51946(19) -0.1497(4) 0.50151(11) 0.0551(9) Uani d 1 . .
C C60 0.5433(2) -0.1457(4) 0.47008(11) 0.0595(10) Uani d 1 . .
H H60 0.576815 -0.204088 0.466273 0.071 Uiso calc 1 . .
C C61 0.51886(19) -0.0577(4) 0.44428(10) 0.0551(9) Uani d 1 . .
H H61 0.536705 -0.054912 0.423771 0.066 Uiso calc 1 . .
C C62 0.46741(18) 0.0262(4) 0.44940(10) 0.0498(9) Uani d 1 . .
C C63 0.4409(2) 0.0206(4) 0.48009(12) 0.0614(11) Uani d 1 . .
H H63 0.405358 0.074887 0.483238 0.074 Uiso calc 1 . .
C C64 0.4670(2) -0.0653(4) 0.50581(11) 0.0576(10) Uani d 1 . .
H H64 0.449456 -0.067137 0.526405 0.069 Uiso calc 1 . .
C C65 0.5502(2) -0.2382(4) 0.52870(12) 0.0611(11) Uani d 1 . .
H H65 0.582285 -0.295401 0.522506 0.073 Uiso calc 1 . .
C C66 0.5388(2) -0.2481(4) 0.56086(11) 0.0626(11) Uani d 1 . .
H H66 0.506992 -0.193547 0.568359 0.075 Uiso calc 1 . .
C C67 0.5750(2) -0.3434(4) 0.58526(12) 0.0677(12) Uani d 1 . .
O O68 0.6213(2) -0.4079(4) 0.57737(10) 0.1051(14) Uani d 1 . .
O O69 0.44651(14) 0.1113(3) 0.42267(7) 0.0626(7) Uani d 1 . .
C C70 0.3923(2) 0.1975(4) 0.42533(12) 0.0601(10) Uani d 1 . .
H H70A 0.398817 0.240882 0.447654 0.072 Uiso calc 1 . .
H H70B 0.351460 0.146815 0.423353 0.072 Uiso calc 1 . .
C C71 0.3872(2) 0.3005(4) 0.39695(11) 0.0579(10) Uani d 1 . .
O O72 0.33986(15) 0.3769(3) 0.39345(9) 0.0806(9) Uani d 1 . .
N N73 0.43728(18) 0.3014(3) 0.37827(9) 0.0602(9) Uani d 1 . .
H H73 0.469(2) 0.247(5) 0.3849(12) 0.071(14) Uiso d 1 . .
C C74 0.4471(2) 0.3866(4) 0.35075(10) 0.0539(9) Uani d 1 . .
C C75 0.5107(2) 0.4094(5) 0.34443(11) 0.0656(11) Uani d 1 . .
H H75 0.545996 0.374761 0.359556 0.079 Uiso calc 1 . .
C C76 0.5241(2) 0.4822(5) 0.31633(12) 0.0701(12) Uani d 1 . .
H H76 0.567623 0.494669 0.312459 0.084 Uiso calc 1 . .
C C77 0.4723(2) 0.5358(4) 0.29421(11) 0.0624(11) Uani d 1 . .
C C78 0.4079(2) 0.5185(4) 0.30088(12) 0.0654(11) Uani d 1 . .
H H78 0.372937 0.557152 0.286339 0.078 Uiso calc 1 . .
C C79 0.3947(2) 0.4444(4) 0.32889(11) 0.0620(11) Uani d 1 . .
H H79 0.351291 0.433365 0.333057 0.074 Uiso calc 1 . .
O O80 0.47978(19) 0.6065(4) 0.26502(9) 0.0856(10) Uani d 1 . .
C C81 0.5450(3) 0.6318(5) 0.25895(15) 0.1006(17) Uani d 1 . .
H H81A 0.568257 0.680799 0.277965 0.151 Uiso calc 1 . .
H H81B 0.543744 0.682508 0.238141 0.151 Uiso calc 1 . .
H H81C 0.567377 0.549416 0.256585 0.151 Uiso calc 1 . .
C C82 0.5543(2) -0.3619(4) 0.61985(11) 0.0583(10) Uani d 1 . .
C C83 0.5653(2) -0.4838(4) 0.63590(13) 0.0722(13) Uani d 1 . .
H H83 0.585934 -0.550590 0.625061 0.087 Uiso calc 1 . .
C C84 0.5461(3) -0.5082(5) 0.66765(15) 0.0887(16) Uani d 1 . .
H H84 0.553008 -0.591133 0.677863 0.106 Uiso calc 1 . .
C C85 0.5166(3) -0.4089(6) 0.68410(14) 0.0920(17) Uani d 1 . .
H H85 0.503552 -0.424451 0.705510 0.110 Uiso calc 1 . .
C C86 0.5064(3) -0.2870(5) 0.66883(14) 0.0911(17) Uani d 1 . .
H H86 0.487663 -0.219444 0.680331 0.109 Uiso calc 1 . .
C C87 0.5238(2) -0.2630(5) 0.63633(13) 0.0749(13) Uani d 1 . .
H H87 0.514999 -0.181081 0.625773 0.090 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 C1 C6 . . 116.9(4) ?
C2 C1 C7 . . 120.4(3) ?
C6 C1 C7 . . 122.7(4) ?
C1 C2 H2 . . 118.7 ?
C3 C2 C1 . . 122.5(4) ?
C3 C2 H2 . . 118.7 ?
C2 C3 H3 . . 120.3 ?
C4 C3 C2 . . 119.5(4) ?
C4 C3 H3 . . 120.3 ?
C3 C4 C5 . . 119.5(4) ?
O11 C4 C3 . . 116.0(3) ?
O11 C4 C5 . . 124.5(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 C4 . . 120.3(4) ?
C6 C5 H5 . . 119.9 ?
C1 C6 H6 . . 119.3 ?
C5 C6 C1 . . 121.3(4) ?
C5 C6 H6 . . 119.3 ?
C1 C7 H7 . . 115.3 ?
C8 C7 C1 . . 129.5(4) ?
C8 C7 H7 . . 115.3 ?
C7 C8 H8 . . 119.0 ?
C7 C8 C9 . . 122.0(4) ?
C9 C8 H8 . . 119.0 ?
C8 C9 C24 . . 119.3(4) ?
O10 C9 C8 . . 120.9(4) ?
O10 C9 C24 . . 119.8(4) ?
C4 O11 C12 . . 118.2(3) ?
O11 C12 H12A . . 109.5 ?
O11 C12 H12B . . 109.5 ?
O11 C12 C13 . . 110.6(3) ?
H12A C12 H12B . . 108.1 ?
C13 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
O14 C13 C12 . . 118.1(4) ?
O14 C13 N15 . . 125.9(4) ?
N15 C13 C12 . . 116.0(4) ?
C13 N15 H15 . . 115(4) ?
C13 N15 C16 . . 129.2(4) ?
C16 N15 H15 . . 114(4) ?
C17 C16 N15 . . 118.0(4) ?
C17 C16 C21 . . 118.1(4) ?
C21 C16 N15 . . 123.9(4) ?
C16 C17 H17 . . 119.4 ?
C18 C17 C16 . . 121.2(4) ?
C18 C17 H17 . . 119.4 ?
C17 C18 H18 . . 119.6 ?
C17 C18 C19 . . 120.8(4) ?
C19 C18 H18 . . 119.6 ?
C18 C19 O22 . . 116.1(4) ?
C20 C19 C18 . . 119.1(4) ?
C20 C19 O22 . . 124.8(4) ?
C19 C20 H20 . . 119.9 ?
C19 C20 C21 . . 120.1(4) ?
C21 C20 H20 . . 119.9 ?
C16 C21 H21 . . 119.6 ?
C20 C21 C16 . . 120.8(4) ?
C20 C21 H21 . . 119.6 ?
C19 O22 C23 . . 117.4(4) ?
O22 C23 H23A . . 109.5 ?
O22 C23 H23B . . 109.5 ?
O22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C9 . . 121.4(4) ?
C29 C24 C9 . . 120.2(4) ?
C29 C24 C25 . . 118.4(4) ?
C24 C25 H25 . . 120.3 ?
C26 C25 C24 . . 119.4(5) ?
C26 C25 H25 . . 120.3 ?
C25 C26 H26 . . 119.0 ?
C27 C26 C25 . . 122.0(5) ?
C27 C26 H26 . . 119.0 ?
C26 C27 H27 . . 120.4 ?
C26 C27 C28 . . 119.3(5) ?
C28 C27 H27 . . 120.4 ?
C27 C28 H28 . . 120.1 ?
C27 C28 C29 . . 119.9(5) ?
C29 C28 H28 . . 120.1 ?
C24 C29 H29 . . 119.5 ?
C28 C29 C24 . . 121.0(5) ?
C28 C29 H29 . . 119.5 ?
C89 C88 C93 . . 117.1(4) ?
C89 C88 C94 . . 123.1(4) ?
C93 C88 C94 . . 119.7(3) ?
C88 C89 H89 . . 119.5 ?
C90 C89 C88 . . 121.1(4) ?
C90 C89 H89 . . 119.5 ?
C89 C90 H90 . . 119.7 ?
C89 C90 C91 . . 120.6(4) ?
C91 C90 H90 . . 119.7 ?
C92 C91 C90 . . 119.4(4) ?
O98 C91 C90 . . 124.9(3) ?
O98 C91 C92 . . 115.7(3) ?
C91 C92 H92 . . 120.3 ?
C93 C92 C91 . . 119.4(4) ?
C93 C92 H92 . . 120.3 ?
C88 C93 H93 . . 118.8 ?
C92 C93 C88 . . 122.4(4) ?
C92 C93 H93 . . 118.8 ?
C88 C94 H94 . . 115.6 ?
C95 C94 C88 . . 128.8(4) ?
C95 C94 H94 . . 115.6 ?
C94 C95 H95 . . 119.6 ?
C94 C95 C96 . . 120.9(4) ?
C96 C95 H95 . . 119.6 ?
C95 C96 C111 . . 118.8(4) ?
O97 C96 C95 . . 121.5(4) ?
O97 C96 C111 . . 119.7(4) ?
C91 O98 C99 . . 118.1(3) ?
O98 C99 H99A . . 109.5 ?
O98 C99 H99B . . 109.5 ?
O98 C99 C100 . . 110.7(3) ?
H99A C99 H99B . . 108.1 ?
C100 C99 H99A . . 109.5 ?
C100 C99 H99B . . 109.5 ?
O101 C100 C99 . . 118.5(4) ?
O101 C100 N102 . . 125.9(4) ?
N102 C100 C99 . . 115.6(4) ?
C100 N102 H102 . . 112(3) ?
C100 N102 C103 . . 129.1(4) ?
C103 N102 H102 . . 118(3) ?
C104 C103 N102 . . 117.7(4) ?
C108 C103 N102 . . 124.4(4) ?
C108 C103 C104 . . 117.9(4) ?
C103 C104 H104 . . 119.3 ?
C105 C104 C103 . . 121.4(4) ?
C105 C104 H104 . . 119.3 ?
C104 C105 H105 . . 120.1 ?
C104 C105 C106 . . 119.8(5) ?
C106 C105 H105 . . 120.1 ?
C107 C106 C105 . . 119.4(4) ?
C107 C106 O109 . . 125.6(4) ?
O109 C106 C105 . . 115.0(4) ?
C106 C107 H107 . . 119.6 ?
C106 C107 C108 . . 120.7(4) ?
C108 C107 H107 . . 119.6 ?
C103 C108 C107 . . 120.6(4) ?
C103 C108 H108 . . 119.7 ?
C107 C108 H108 . . 119.7 ?
C106 O109 C110 . . 118.1(4) ?
O109 C110 H11A . . 109.5 ?
O109 C110 H11B . . 109.5 ?
O109 C110 H11C . . 109.5 ?
H11A C110 H11B . . 109.5 ?
H11A C110 H11C . . 109.5 ?
H11B C110 H11C . . 109.5 ?
C112 C111 C96 . . 121.9(4) ?
C112 C111 C116 . . 119.3(4) ?
C116 C111 C96 . . 118.8(4) ?
C111 C112 H112 . . 119.6 ?
C111 C112 C113 . . 120.7(5) ?
C113 C112 H112 . . 119.6 ?
C112 C113 H113 . . 120.0 ?
C112 C113 C114 . . 120.0(5) ?
C114 C113 H113 . . 120.0 ?
C113 C114 H114 . . 120.3 ?
C115 C114 C113 . . 119.4(5) ?
C115 C114 H114 . . 120.3 ?
C114 C115 H115 . . 119.8 ?
C114 C115 C116 . . 120.4(5) ?
C116 C115 H115 . . 119.8 ?
C111 C116 H116 . . 119.9 ?
C115 C116 C111 . . 120.2(5) ?
C115 C116 H116 . . 119.9 ?
C31 C30 C35 . . 117.2(3) ?
C31 C30 C36 . . 122.2(4) ?
C35 C30 C36 . . 120.6(3) ?
C30 C31 H31 . . 119.5 ?
C32 C31 C30 . . 121.0(4) ?
C32 C31 H31 . . 119.5 ?
C31 C32 H32 . . 119.7 ?
C31 C32 C33 . . 120.6(4) ?
C33 C32 H32 . . 119.7 ?
C32 C33 C34 . . 119.5(4) ?
O40 C33 C32 . . 124.8(3) ?
O40 C33 C34 . . 115.7(3) ?
C33 C34 H34 . . 120.3 ?
C35 C34 C33 . . 119.3(4) ?
C35 C34 H34 . . 120.3 ?
C30 C35 H35 . . 118.8 ?
C34 C35 C30 . . 122.3(4) ?
C34 C35 H35 . . 118.8 ?
C30 C36 H36 . . 115.7 ?
C37 C36 C30 . . 128.5(4) ?
C37 C36 H36 . . 115.7 ?
C36 C37 H37 . . 119.4 ?
C36 C37 C38 . . 121.2(4) ?
C38 C37 H37 . . 119.4 ?
C37 C38 C53 . . 118.0(4) ?
O39 C38 C37 . . 122.1(4) ?
O39 C38 C53 . . 119.9(4) ?
C33 O40 C41 . . 118.3(3) ?
O40 C41 H41A . . 109.6 ?
O40 C41 H41B . . 109.6 ?
O40 C41 C42 . . 110.3(3) ?
H41A C41 H41B . . 108.1 ?
C42 C41 H41A . . 109.6 ?
C42 C41 H41B . . 109.6 ?
O43 C42 C41 . . 118.8(4) ?
O43 C42 N44 . . 125.1(4) ?
N44 C42 C41 . . 116.1(3) ?
C42 N44 H44 . . 110(3) ?
C42 N44 C45 . . 127.1(3) ?
C45 N44 H44 . . 122(3) ?
C46 C45 N44 . . 122.1(4) ?
C46 C45 C50 . . 119.3(4) ?
C50 C45 N44 . . 118.6(3) ?
C45 C46 H46 . . 119.6 ?
C45 C46 C47 . . 120.7(4) ?
C47 C46 H46 . . 119.6 ?
C46 C47 H47 . . 119.8 ?
C48 C47 C46 . . 120.3(4) ?
C48 C47 H47 . . 119.8 ?
C47 C48 C49 . . 119.3(4) ?
C47 C48 O51 . . 125.0(4) ?
O51 C48 C49 . . 115.7(4) ?
C48 C49 H49 . . 119.7 ?
C50 C49 C48 . . 120.6(4) ?
C50 C49 H49 . . 119.7 ?
C45 C50 H50 . . 120.1 ?
C49 C50 C45 . . 119.8(4) ?
C49 C50 H50 . . 120.1 ?
C48 O51 C52 . . 116.9(4) ?
O51 C52 H52C . . 109.5 ?
O51 C52 H52A . . 109.5 ?
O51 C52 H52B . . 109.5 ?
H52C C52 H52A . . 109.5 ?
H52C C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C54 C53 C38 . . 123.1(4) ?
C54 C53 C58 . . 118.7(4) ?
C58 C53 C38 . . 118.2(4) ?
C53 C54 H54 . . 119.5 ?
C53 C54 C55 . . 120.9(4) ?
C55 C54 H54 . . 119.5 ?
C54 C55 H55 . . 120.0 ?
C54 C55 C56 . . 119.9(5) ?
C56 C55 H55 . . 120.0 ?
C55 C56 H56 . . 120.4 ?
C57 C56 C55 . . 119.2(5) ?
C57 C56 H56 . . 120.4 ?
C56 C57 H57 . . 119.7 ?
C58 C57 C56 . . 120.6(5) ?
C58 C57 H57 . . 119.7 ?
C53 C58 H58 . . 119.7 ?
C57 C58 C53 . . 120.6(4) ?
C57 C58 H58 . . 119.7 ?
C60 C59 C64 . . 117.6(4) ?
C60 C59 C65 . . 119.7(3) ?
C64 C59 C65 . . 122.7(4) ?
C59 C60 H60 . . 118.9 ?
C61 C60 C59 . . 122.1(4) ?
C61 C60 H60 . . 118.9 ?
C60 C61 H61 . . 120.5 ?
C60 C61 C62 . . 119.1(4) ?
C62 C61 H61 . . 120.5 ?
C61 C62 C63 . . 119.9(4) ?
O69 C62 C61 . . 115.4(3) ?
O69 C62 C63 . . 124.7(3) ?
C62 C63 H63 . . 120.0 ?
C64 C63 C62 . . 120.1(4) ?
C64 C63 H63 . . 120.0 ?
C59 C64 H64 . . 119.4 ?
C63 C64 C59 . . 121.1(4) ?
C63 C64 H64 . . 119.4 ?
C59 C65 H65 . . 115.6 ?
C66 C65 C59 . . 128.8(4) ?
C66 C65 H65 . . 115.6 ?
C65 C66 H66 . . 119.1 ?
C65 C66 C67 . . 121.8(4) ?
C67 C66 H66 . . 119.1 ?
C66 C67 C82 . . 119.4(4) ?
O68 C67 C66 . . 120.9(4) ?
O68 C67 C82 . . 119.7(4) ?
C62 O69 C70 . . 118.9(3) ?
O69 C70 H70A . . 109.7 ?
O69 C70 H70B . . 109.7 ?
O69 C70 C71 . . 109.6(3) ?
H70A C70 H70B . . 108.2 ?
C71 C70 H70A . . 109.7 ?
C71 C70 H70B . . 109.7 ?
O72 C71 C70 . . 118.8(4) ?
O72 C71 N73 . . 125.7(4) ?
N73 C71 C70 . . 115.5(3) ?
C71 N73 H73 . . 116(3) ?
C71 N73 C74 . . 128.6(4) ?
C74 N73 H73 . . 116(3) ?
C75 C74 N73 . . 118.7(3) ?
C75 C74 C79 . . 118.4(4) ?
C79 C74 N73 . . 122.8(4) ?
C74 C75 H75 . . 118.9 ?
C74 C75 C76 . . 122.2(4) ?
C76 C75 H75 . . 118.9 ?
C75 C76 H76 . . 120.4 ?
C77 C76 C75 . . 119.3(4) ?
C77 C76 H76 . . 120.4 ?
C76 C77 C78 . . 119.4(4) ?
C76 C77 O80 . . 124.1(4) ?
O80 C77 C78 . . 116.5(4) ?
C77 C78 H78 . . 119.5 ?
C77 C78 C79 . . 121.0(4) ?
C79 C78 H78 . . 119.5 ?
C74 C79 H79 . . 120.2 ?
C78 C79 C74 . . 119.6(4) ?
C78 C79 H79 . . 120.2 ?
C77 O80 C81 . . 117.2(4) ?
O80 C81 H81A . . 109.5 ?
O80 C81 H81B . . 109.5 ?
O80 C81 H81C . . 109.5 ?
H81A C81 H81B . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
C83 C82 C67 . . 118.5(4) ?
C83 C82 C87 . . 118.8(4) ?
C87 C82 C67 . . 122.7(4) ?
C82 C83 H83 . . 119.3 ?
C84 C83 C82 . . 121.3(4) ?
C84 C83 H83 . . 119.3 ?
C83 C84 H84 . . 120.2 ?
C85 C84 C83 . . 119.6(5) ?
C85 C84 H84 . . 120.2 ?
C84 C85 H85 . . 120.1 ?
C86 C85 C84 . . 119.8(5) ?
C86 C85 H85 . . 120.1 ?
C85 C86 H86 . . 119.5 ?
C85 C86 C87 . . 120.9(5) ?
C87 C86 H86 . . 119.5 ?
C82 C87 C86 . . 119.5(4) ?
C82 C87 H87 . . 120.2 ?
C86 C87 H87 . . 120.2 ?
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
C1 C2 . 1.391(6) ?
C1 C6 . 1.396(5) ?
C1 C7 . 1.462(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.381(6) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.379(5) ?
C4 C5 . 1.391(5) ?
C4 O11 . 1.368(4) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.382(6) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C7 C8 . 1.316(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.471(6) ?
C9 O10 . 1.230(5) ?
C9 C24 . 1.491(6) ?
O11 C12 . 1.425(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 C13 . 1.510(5) ?
C13 O14 . 1.230(5) ?
C13 N15 . 1.330(5) ?
N15 H15 . 0.85(5) ?
N15 C16 . 1.419(5) ?
C16 C17 . 1.378(5) ?
C16 C21 . 1.390(5) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.369(6) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.381(6) ?
C19 C20 . 1.372(6) ?
C19 O22 . 1.382(5) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.388(6) ?
C21 H21 . 0.9300 ?
O22 C23 . 1.414(5) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 C25 . 1.393(6) ?
C24 C29 . 1.392(6) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.380(7) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.363(8) ?
C27 H27 . 0.9300 ?
C27 C28 . 1.377(8) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.386(7) ?
C29 H29 . 0.9300 ?
C88 C89 . 1.391(5) ?
C88 C93 . 1.399(6) ?
C88 C94 . 1.461(5) ?
C89 H89 . 0.9300 ?
C89 C90 . 1.382(5) ?
C90 H90 . 0.9300 ?
C90 C91 . 1.387(5) ?
C91 C92 . 1.386(5) ?
C91 O98 . 1.367(4) ?
C92 H92 . 0.9300 ?
C92 C93 . 1.376(6) ?
C93 H93 . 0.9300 ?
C94 H94 . 0.9300 ?
C94 C95 . 1.327(6) ?
C95 H95 . 0.9300 ?
C95 C96 . 1.471(6) ?
C96 O97 . 1.238(5) ?
C96 C111 . 1.506(6) ?
O98 C99 . 1.421(5) ?
C99 H99A . 0.9700 ?
C99 H99B . 0.9700 ?
C99 C100 . 1.519(5) ?
C100 O101 . 1.219(5) ?
C100 N102 . 1.343(5) ?
N102 H102 . 0.86(4) ?
N102 C103 . 1.411(5) ?
C103 C104 . 1.385(6) ?
C103 C108 . 1.382(6) ?
C104 H104 . 0.9300 ?
C104 C105 . 1.376(6) ?
C105 H105 . 0.9300 ?
C105 C106 . 1.387(6) ?
C106 C107 . 1.360(6) ?
C106 O109 . 1.379(5) ?
C107 H107 . 0.9300 ?
C107 C108 . 1.390(6) ?
C108 H108 . 0.9300 ?
O109 C110 . 1.403(5) ?
C110 H11A . 0.9600 ?
C110 H11B . 0.9600 ?
C110 H11C . 0.9600 ?
C111 C112 . 1.367(6) ?
C111 C116 . 1.386(6) ?
C112 H112 . 0.9300 ?
C112 C113 . 1.381(7) ?
C113 H113 . 0.9300 ?
C113 C114 . 1.386(8) ?
C114 H114 . 0.9300 ?
C114 C115 . 1.373(7) ?
C115 H115 . 0.9300 ?
C115 C116 . 1.381(7) ?
C116 H116 . 0.9300 ?
C30 C31 . 1.399(5) ?
C30 C35 . 1.400(5) ?
C30 C36 . 1.456(5) ?
C31 H31 . 0.9300 ?
C31 C32 . 1.377(5) ?
C32 H32 . 0.9300 ?
C32 C33 . 1.389(5) ?
C33 C34 . 1.390(5) ?
C33 O40 . 1.366(4) ?
C34 H34 . 0.9300 ?
C34 C35 . 1.374(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C36 C37 . 1.328(6) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.470(6) ?
C38 O39 . 1.223(5) ?
C38 C53 . 1.501(6) ?
O40 C41 . 1.418(5) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C41 C42 . 1.514(5) ?
C42 O43 . 1.221(5) ?
C42 N44 . 1.345(5) ?
N44 H44 . 0.83(2) ?
N44 C45 . 1.419(5) ?
C45 C46 . 1.383(6) ?
C45 C50 . 1.388(6) ?
C46 H46 . 0.9300 ?
C46 C47 . 1.382(6) ?
C47 H47 . 0.9300 ?
C47 C48 . 1.372(7) ?
C48 C49 . 1.391(6) ?
C48 O51 . 1.375(5) ?
C49 H49 . 0.9300 ?
C49 C50 . 1.384(6) ?
C50 H50 . 0.9300 ?
O51 C52 . 1.429(6) ?
C52 H52C . 0.9600 ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C53 C54 . 1.375(6) ?
C53 C58 . 1.390(6) ?
C54 H54 . 0.9300 ?
C54 C55 . 1.380(6) ?
C55 H55 . 0.9300 ?
C55 C56 . 1.389(7) ?
C56 H56 . 0.9300 ?
C56 C57 . 1.376(7) ?
C57 H57 . 0.9300 ?
C57 C58 . 1.373(7) ?
C58 H58 . 0.9300 ?
C59 C60 . 1.390(6) ?
C59 C64 . 1.396(5) ?
C59 C65 . 1.460(6) ?
C60 H60 . 0.9300 ?
C60 C61 . 1.383(6) ?
C61 H61 . 0.9300 ?
C61 C62 . 1.385(5) ?
C62 C63 . 1.391(6) ?
C62 O69 . 1.374(5) ?
C63 H63 . 0.9300 ?
C63 C64 . 1.376(6) ?
C64 H64 . 0.9300 ?
C65 H65 . 0.9300 ?
C65 C66 . 1.319(6) ?
C66 H66 . 0.9300 ?
C66 C67 . 1.475(6) ?
C67 O68 . 1.223(5) ?
C67 C82 . 1.490(6) ?
O69 C70 . 1.422(5) ?
C70 H70A . 0.9700 ?
C70 H70B . 0.9700 ?
C70 C71 . 1.516(6) ?
C71 O72 . 1.226(5) ?
C71 N73 . 1.340(5) ?
N73 H73 . 0.86(4) ?
N73 C74 . 1.417(5) ?
C74 C75 . 1.375(6) ?
C74 C79 . 1.394(5) ?
C75 H75 . 0.9300 ?
C75 C76 . 1.384(6) ?
C76 H76 . 0.9300 ?
C76 C77 . 1.375(6) ?
C77 C78 . 1.386(6) ?
C77 O80 . 1.376(5) ?
C78 H78 . 0.9300 ?
C78 C79 . 1.387(6) ?
C79 H79 . 0.9300 ?
O80 C81 . 1.406(6) ?
C81 H81A . 0.9600 ?
C81 H81B . 0.9600 ?
C81 H81C . 0.9600 ?
C82 C83 . 1.385(6) ?
C82 C87 . 1.386(6) ?
C83 H83 . 0.9300 ?
C83 C84 . 1.380(7) ?
C84 H84 . 0.9300 ?
C84 C85 . 1.377(7) ?
C85 H85 . 0.9300 ?
C85 C86 . 1.370(7) ?
C86 H86 . 0.9300 ?
C86 C87 . 1.393(7) ?
C87 H87 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N15 H15 O11 1_555 1_555 1_555 0.84(5) 2.14(5) 2.602(4) 115(4) y
N44 H44 O40 1_555 1_555 1_555 0.83(3) 2.11(3) 2.605(4) 118(3) y
N73 H73 O69 1_555 1_555 1_555 0.86(4) 2.12(4) 2.579(4) 113(3) y
N102 H102 O98 1_555 1_555 1_555 0.86(4) 2.09(4) 2.603(4) 118(3) y
C7 H7 O10 1_555 1_555 1_555 0.93 2.47 2.807(5) 101 y
C21 H21 O14 1_555 1_555 1_555 0.93 2.32 2.925(5) 122 y
C36 H36 O39 1_555 1_555 1_555 0.93 2.47 2.811(6) 102 y
C46 H46 O43 1_555 1_555 1_555 0.93 2.47 2.964(5) 113 y
C65 H65 O68 1_555 1_555 1_555 0.93 2.46 2.803(6) 102 y
C79 H79 O72 1_555 1_555 1_555 0.93 2.48 2.992(5) 115 y
C94 H94 O97 1_555 1_555 1_555 0.93 2.46 2.804(6) 102 y
C108 H108 O101 1_555 1_555 1_555 0.93 2.33 2.934(5) 122 y
C31 H31 O14 1_555 1_555 1_555 0.93 2.57 3.494(5) 175 y
C56 H56 O109 1_555 1_555 4_464 0.93 2.57 3.487(6) 167 y
C75 H75 O97 1_555 1_555 1_545 0.93 2.57 3.409(6) 151 y
C114 H114 O51 1_555 1_555 4_564 0.93 2.56 3.444(7) 159 y
C12 H12A Cg7 1_555 1_555 1_565 0.97 2.81 3.522(4) 131 y
C23 H23A Cg8 1_555 1_555 1_565 0.96 2.72 3.669(5) 168 y
C41 H41B Cg10 1_555 1_555 3_445 0.97 2.84 3.592(4) 135 y
C70 H70A Cg1 1_555 1_555 1_555 0.97 2.92 3.667(5) 135 y
C99 H99B Cg4 1_555 1_555 3_545 0.97 2.80 3.517(4) 131 y
C110 H11C Cg5 1_555 1_555 3_545 0.96 2.64 3.569(5) 162 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . -1.7(6) ?
C1 C7 C8 C9 . . . . -173.2(4) ?
C2 C1 C6 C5 . . . . -0.8(6) ?
C2 C1 C7 C8 . . . . 175.4(4) ?
C2 C3 C4 C5 . . . . -0.5(6) ?
C2 C3 C4 O11 . . . . 179.0(3) ?
C3 C4 C5 C6 . . . . 2.0(6) ?
C3 C4 O11 C12 . . . . 177.8(3) ?
C4 C5 C6 C1 . . . . -1.3(6) ?
C4 O11 C12 C13 . . . . 172.3(3) ?
C5 C4 O11 C12 . . . . -2.7(6) ?
C6 C1 C2 C3 . . . . 2.3(6) ?
C6 C1 C7 C8 . . . . -0.7(7) ?
C7 C1 C2 C3 . . . . -173.9(4) ?
C7 C1 C6 C5 . . . . 175.4(4) ?
C7 C8 C9 O10 . . . . 10.1(7) ?
C7 C8 C9 C24 . . . . -171.9(4) ?
C8 C9 C24 C25 . . . . 30.9(6) ?
C8 C9 C24 C29 . . . . -151.9(4) ?
C9 C24 C25 C26 . . . . 174.1(4) ?
C9 C24 C29 C28 . . . . -175.7(4) ?
O10 C9 C24 C25 . . . . -151.0(5) ?
O10 C9 C24 C29 . . . . 26.1(6) ?
O11 C4 C5 C6 . . . . -177.5(4) ?
O11 C12 C13 O14 . . . . 177.5(3) ?
O11 C12 C13 N15 . . . . -3.6(5) ?
C12 C13 N15 C16 . . . . -173.1(4) ?
C13 N15 C16 C17 . . . . 174.5(4) ?
C13 N15 C16 C21 . . . . -6.1(7) ?
O14 C13 N15 C16 . . . . 5.6(7) ?
N15 C16 C17 C18 . . . . 179.0(4) ?
N15 C16 C21 C20 . . . . -179.4(4) ?
C16 C17 C18 C19 . . . . -0.1(8) ?
C17 C16 C21 C20 . . . . 0.0(6) ?
C17 C18 C19 C20 . . . . 1.1(7) ?
C17 C18 C19 O22 . . . . -178.5(4) ?
C18 C19 C20 C21 . . . . -1.6(6) ?
C18 C19 O22 C23 . . . . -175.3(4) ?
C19 C20 C21 C16 . . . . 1.0(6) ?
C20 C19 O22 C23 . . . . 5.1(6) ?
C21 C16 C17 C18 . . . . -0.5(7) ?
O22 C19 C20 C21 . . . . 178.0(4) ?
C24 C25 C26 C27 . . . . 2.7(8) ?
C25 C24 C29 C28 . . . . 1.5(7) ?
C25 C26 C27 C28 . . . . -0.5(8) ?
C26 C27 C28 C29 . . . . -1.2(8) ?
C27 C28 C29 C24 . . . . 0.7(8) ?
C29 C24 C25 C26 . . . . -3.1(7) ?
C88 C89 C90 C91 . . . . 0.7(6) ?
C88 C94 C95 C96 . . . . 172.1(4) ?
C89 C88 C93 C92 . . . . -2.3(6) ?
C89 C88 C94 C95 . . . . 2.7(7) ?
C89 C90 C91 C92 . . . . -1.7(6) ?
C89 C90 C91 O98 . . . . 177.9(4) ?
C90 C91 C92 C93 . . . . 0.7(6) ?
C90 C91 O98 C99 . . . . 0.6(6) ?
C91 C92 C93 C88 . . . . 1.4(6) ?
C91 O98 C99 C100 . . . . -170.4(3) ?
C92 C91 O98 C99 . . . . -179.8(3) ?
C93 C88 C89 C90 . . . . 1.3(6) ?
C93 C88 C94 C95 . . . . -173.7(4) ?
C94 C88 C89 C90 . . . . -175.2(4) ?
C94 C88 C93 C92 . . . . 174.3(4) ?
C94 C95 C96 O97 . . . . -6.8(7) ?
C94 C95 C96 C111 . . . . 175.3(4) ?
C95 C96 C111 C112 . . . . -32.9(6) ?
C95 C96 C111 C116 . . . . 149.0(4) ?
C96 C111 C112 C113 . . . . -175.7(4) ?
C96 C111 C116 C115 . . . . 178.5(4) ?
O97 C96 C111 C112 . . . . 149.1(5) ?
O97 C96 C111 C116 . . . . -29.0(6) ?
O98 C91 C92 C93 . . . . -178.9(4) ?
O98 C99 C100 O101 . . . . -177.7(4) ?
O98 C99 C100 N102 . . . . 1.7(5) ?
C99 C100 N102 C103 . . . . 175.1(4) ?
C100 N102 C103 C104 . . . . -176.3(4) ?
C100 N102 C103 C108 . . . . 3.3(7) ?
O101 C100 N102 C103 . . . . -5.6(7) ?
N102 C103 C104 C105 . . . . -178.7(5) ?
N102 C103 C108 C107 . . . . 179.3(4) ?
C103 C104 C105 C106 . . . . -0.8(8) ?
C104 C103 C108 C107 . . . . -1.1(7) ?
C104 C105 C106 C107 . . . . -0.6(8) ?
C104 C105 C106 O109 . . . . 179.3(5) ?
C105 C106 C107 C108 . . . . 1.1(7) ?
C105 C106 O109 C110 . . . . 168.8(5) ?
C106 C107 C108 C103 . . . . -0.3(7) ?
C107 C106 O109 C110 . . . . -11.4(7) ?
C108 C103 C104 C105 . . . . 1.6(7) ?
O109 C106 C107 C108 . . . . -178.7(4) ?
C111 C112 C113 C114 . . . . -2.6(8) ?
C112 C111 C116 C115 . . . . 0.4(7) ?
C112 C113 C114 C115 . . . . 0.2(8) ?
C113 C114 C115 C116 . . . . 2.4(8) ?
C114 C115 C116 C111 . . . . -2.7(8) ?
C116 C111 C112 C113 . . . . 2.3(7) ?
C30 C31 C32 C33 . . . . 1.3(6) ?
C30 C36 C37 C38 . . . . 180.0(4) ?
C31 C30 C35 C34 . . . . -2.7(6) ?
C31 C30 C36 C37 . . . . 5.5(7) ?
C31 C32 C33 C34 . . . . -2.5(6) ?
C31 C32 C33 O40 . . . . 177.6(4) ?
C32 C33 C34 C35 . . . . 1.1(6) ?
C32 C33 O40 C41 . . . . 5.0(5) ?
C33 C34 C35 C30 . . . . 1.6(6) ?
C33 O40 C41 C42 . . . . -171.3(3) ?
C34 C33 O40 C41 . . . . -174.9(3) ?
C35 C30 C31 C32 . . . . 1.3(6) ?
C35 C30 C36 C37 . . . . -173.2(4) ?
C36 C30 C31 C32 . . . . -177.5(4) ?
C36 C30 C35 C34 . . . . 176.1(4) ?
C36 C37 C38 O39 . . . . -4.6(7) ?
C36 C37 C38 C53 . . . . 174.7(4) ?
C37 C38 C53 C54 . . . . 30.4(6) ?
C37 C38 C53 C58 . . . . -151.5(4) ?
C38 C53 C54 C55 . . . . 178.2(5) ?
C38 C53 C58 C57 . . . . -179.9(4) ?
O39 C38 C53 C54 . . . . -150.3(5) ?
O39 C38 C53 C58 . . . . 27.8(7) ?
O40 C33 C34 C35 . . . . -179.0(3) ?
O40 C41 C42 O43 . . . . -173.5(4) ?
O40 C41 C42 N44 . . . . 7.3(5) ?
C41 C42 N44 C45 . . . . 179.5(4) ?
C42 N44 C45 C46 . . . . 34.6(6) ?
C42 N44 C45 C50 . . . . -149.4(4) ?
O43 C42 N44 C45 . . . . 0.2(7) ?
N44 C45 C46 C47 . . . . 175.4(4) ?
N44 C45 C50 C49 . . . . -175.5(4) ?
C45 C46 C47 C48 . . . . 0.4(7) ?
C46 C45 C50 C49 . . . . 0.6(7) ?
C46 C47 C48 C49 . . . . -0.2(7) ?
C46 C47 C48 O51 . . . . -179.3(5) ?
C47 C48 C49 C50 . . . . 0.2(7) ?
C47 C48 O51 C52 . . . . -11.1(7) ?
C48 C49 C50 C45 . . . . -0.4(7) ?
C49 C48 O51 C52 . . . . 169.8(5) ?
C50 C45 C46 C47 . . . . -0.6(7) ?
O51 C48 C49 C50 . . . . 179.4(4) ?
C53 C54 C55 C56 . . . . 1.4(8) ?
C54 C53 C58 C57 . . . . -1.8(7) ?
C54 C55 C56 C57 . . . . -1.3(9) ?
C55 C56 C57 C58 . . . . -0.3(8) ?
C56 C57 C58 C53 . . . . 1.8(8) ?
C58 C53 C54 C55 . . . . 0.1(7) ?
C59 C60 C61 C62 . . . . -2.2(6) ?
C59 C65 C66 C67 . . . . -179.6(4) ?
C60 C59 C64 C63 . . . . -1.3(6) ?
C60 C59 C65 C66 . . . . 173.6(4) ?
C60 C61 C62 C63 . . . . -0.4(6) ?
C60 C61 C62 O69 . . . . 179.4(3) ?
C61 C62 C63 C64 . . . . 2.1(6) ?
C61 C62 O69 C70 . . . . 177.7(3) ?
C62 C63 C64 C59 . . . . -1.2(6) ?
C62 O69 C70 C71 . . . . 168.3(3) ?
C63 C62 O69 C70 . . . . -2.5(6) ?
C64 C59 C60 C61 . . . . 3.0(6) ?
C64 C59 C65 C66 . . . . -5.1(7) ?
C65 C59 C60 C61 . . . . -175.8(4) ?
C65 C59 C64 C63 . . . . 177.5(4) ?
C65 C66 C67 O68 . . . . 6.9(8) ?
C65 C66 C67 C82 . . . . -172.5(4) ?
C66 C67 C82 C83 . . . . 151.2(4) ?
C66 C67 C82 C87 . . . . -27.8(7) ?
C67 C82 C83 C84 . . . . -178.7(5) ?
C67 C82 C87 C86 . . . . -179.4(5) ?
O68 C67 C82 C83 . . . . -28.2(7) ?
O68 C67 C82 C87 . . . . 152.8(5) ?
O69 C62 C63 C64 . . . . -177.7(4) ?
O69 C70 C71 O72 . . . . 174.1(4) ?
O69 C70 C71 N73 . . . . -7.7(5) ?
C70 C71 N73 C74 . . . . -178.7(4) ?
C71 N73 C74 C75 . . . . 153.5(4) ?
C71 N73 C74 C79 . . . . -29.1(6) ?
O72 C71 N73 C74 . . . . -0.6(7) ?
N73 C74 C75 C76 . . . . 174.4(4) ?
N73 C74 C79 C78 . . . . -175.0(4) ?
C74 C75 C76 C77 . . . . 1.2(7) ?
C75 C74 C79 C78 . . . . 2.4(6) ?
C75 C76 C77 C78 . . . . 1.4(7) ?
C75 C76 C77 O80 . . . . -178.1(4) ?
C76 C77 C78 C79 . . . . -2.1(7) ?
C76 C77 O80 C81 . . . . -4.1(7) ?
C77 C78 C79 C74 . . . . 0.1(6) ?
C78 C77 O80 C81 . . . . 176.3(4) ?
C79 C74 C75 C76 . . . . -3.1(7) ?
O80 C77 C78 C79 . . . . 177.5(4) ?
C82 C83 C84 C85 . . . . -1.2(9) ?
C83 C82 C87 C86 . . . . 1.6(7) ?
C83 C84 C85 C86 . . . . 0.1(10) ?
C84 C85 C86 C87 . . . . 1.9(10) ?
C85 C86 C87 C82 . . . . -2.7(9) ?
C87 C82 C83 C84 . . . . 0.4(7) ?

_cod_database_fobs_code 2243736
