#------------------------------------------------------------------------------
#$Date: 2021-02-12 07:08:29 +0200 (Fri, 12 Feb 2021) $
#$Revision: 261909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242258.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_7242258
loop_
_publ_author_name
'Raynal, Matthieu'
'Li, Yan'
'Troufflard, Claire'
'Przybylski, Cédric'
'Gontard, Geoffrey'
'Maistriaux, Thomas'
'Idé, Julien'
'Lazzaroni, Roberto'
'Bouteiller, Laurent'
'Brocorens, Patrick'
_publ_section_title
;
 Experimental and computational diagnosis of the fluxional nature of a
 benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06128J
_journal_year                    2021
_chemical_formula_moiety         'C27 H39 N3 O9'
_chemical_formula_sum            'C27 H39 N3 O9'
_chemical_formula_weight         549.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6976(2)
_cell_length_b                   15.5866(3)
_cell_length_c                   28.4803(5)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      3.24
_cell_volume                     6079.25(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52508
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.635
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0550
_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)+(0.0750P)²+3.5493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                9164
_reflns_number_total             10742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp06128j2.cif
_cod_data_source_block           btagly2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242258
_shelx_shelxl_version_number     2017/1
_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   0.806
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37218(10) 0.34111(9) 0.36663(5) 0.0387(3) Uani 1 1 d . . . . .
O2 O 0.52387(14) 0.23410(14) 0.41862(7) 0.0750(6) Uani 1 1 d . . . . .
O3 O 0.39223(10) 0.15243(9) 0.43392(5) 0.0409(3) Uani 1 1 d . . . . .
O4 O 0.73527(10) 0.52427(10) 0.22259(5) 0.0436(3) Uani 1 1 d . . . . .
O5 O 0.87674(11) 0.26477(11) 0.28224(7) 0.0566(4) Uani 1 1 d . . . . .
O6 O 1.01822(10) 0.33274(11) 0.26755(5) 0.0493(4) Uani 1 1 d . . . . .
O7 O 0.42780(11) 0.68619(9) 0.25215(5) 0.0481(4) Uani 1 1 d . . . . .
O8 O 0.38271(10) 0.76052(10) 0.36370(6) 0.0480(4) Uani 1 1 d . . . . .
O9 O 0.24562(10) 0.83681(9) 0.35009(5) 0.0413(3) Uani 1 1 d . . . . .
O10 O 0.75506(10) 0.36665(10) 0.36936(5) 0.0460(4) Uani 1 1 d . . . . .
O11 O 0.88845(15) 0.32238(12) 0.49049(8) 0.0772(6) Uani 1 1 d . . . . .
O12 O 0.90797(12) 0.19173(11) 0.45891(7) 0.0618(5) Uani 1 1 d . . . . .
O13 O 0.74268(11) 0.69751(12) 0.34467(7) 0.0598(5) Uani 1 1 d . . . . .
O14 O 0.6516(2) 0.89867(16) 0.38159(7) 0.1085(9) Uani 1 1 d . . . . .
O15 O 0.72169(12) 0.93384(10) 0.31336(6) 0.0537(4) Uani 1 1 d . . . . .
O16 O 0.37067(10) 0.60428(9) 0.46842(5) 0.0397(3) Uani 1 1 d . . . . .
O17 O 0.20518(10) 0.53754(10) 0.37709(5) 0.0454(4) Uani 1 1 d . . . . .
O18 O 0.08853(9) 0.50830(10) 0.42995(5) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.45922(13) 0.24681(10) 0.32586(6) 0.0411(4) Uani 1 1 d . . . . .
H1 H 0.497340 0.236315 0.302036 0.049 Uiso 1 1 calc R U . . .
N2 N 0.77505(11) 0.41510(12) 0.27163(6) 0.0396(4) Uani 1 1 d . . . . .
H2 H 0.755208 0.379799 0.293583 0.048 Uiso 1 1 calc R U . . .
N3 N 0.32127(12) 0.63421(11) 0.30395(6) 0.0400(4) Uani 1 1 d . . . . .
H3 H 0.301905 0.589522 0.320186 0.048 Uiso 1 1 calc R U . . .
N4 N 0.71035(11) 0.33967(11) 0.44346(5) 0.0349(4) Uani 1 1 d . . . . .
H4 H 0.680867 0.358864 0.468535 0.042 Uiso 1 1 calc R U . . .
N5 N 0.58814(13) 0.74548(12) 0.34065(7) 0.0450(4) Uani 1 1 d . . . . .
H5 H 0.527067 0.737355 0.348566 0.054 Uiso 1 1 calc R U . . .
N6 N 0.34592(11) 0.47092(11) 0.43886(6) 0.0356(4) Uani 1 1 d . . . . .
H6 H 0.372451 0.425577 0.425846 0.043 Uiso 1 1 calc R U . . .
C1 C 0.47574(13) 0.39898(12) 0.30883(6) 0.0302(4) Uani 1 1 d . . . . .
C2 C 0.57024(13) 0.39676(12) 0.29166(6) 0.0309(4) Uani 1 1 d . . . . .
H2A H 0.608052 0.345847 0.294439 0.037 Uiso 1 1 calc R U . . .
C3 C 0.60918(13) 0.46915(12) 0.27045(6) 0.0308(4) Uani 1 1 d . . . . .
C4 C 0.55243(14) 0.54281(12) 0.26540(6) 0.0327(4) Uani 1 1 d . . . . .
H4A H 0.578357 0.591735 0.250150 0.039 Uiso 1 1 calc R U . . .
C5 C 0.45802(14) 0.54534(12) 0.28250(6) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.42059(13) 0.47336(12) 0.30444(6) 0.0315(4) Uani 1 1 d . . . . .
H6A H 0.356540 0.475005 0.316593 0.038 Uiso 1 1 calc R U . . .
C7 C 0.43186(13) 0.32663(12) 0.33581(6) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.42486(18) 0.17786(13) 0.35512(8) 0.0462(5) Uani 1 1 d . . . . .
H8A H 0.452486 0.122808 0.344253 0.055 Uiso 1 1 calc R U . . .
H8B H 0.352827 0.174095 0.352311 0.055 Uiso 1 1 calc R U . . .
C9 C 0.45447(16) 0.19256(14) 0.40594(8) 0.0448(5) Uani 1 1 d . . . . .
C10 C 0.4004(2) 0.15877(19) 0.48559(8) 0.0596(7) Uani 1 1 d . . . . .
C11 C 0.4990(3) 0.1306(4) 0.50299(17) 0.166(3) Uani 1 1 d . . . . .
H11A H 0.502530 0.135365 0.537294 0.249 Uiso 1 1 calc R U . . .
H11B H 0.509955 0.070766 0.493838 0.249 Uiso 1 1 calc R U . . .
H11C H 0.549218 0.167042 0.489245 0.249 Uiso 1 1 calc R U . . .
C12 C 0.3756(4) 0.2510(3) 0.49879(13) 0.1288(19) Uani 1 1 d . . . . .
H12A H 0.380239 0.257662 0.532977 0.193 Uiso 1 1 calc R U . . .
H12B H 0.421573 0.290277 0.483948 0.193 Uiso 1 1 calc R U . . .
H12C H 0.308965 0.264444 0.487905 0.193 Uiso 1 1 calc R U . . .
C13 C 0.3229(2) 0.0983(2) 0.50172(8) 0.0643(7) Uani 1 1 d . . . . .
H13A H 0.322213 0.097754 0.536121 0.096 Uiso 1 1 calc R U . . .
H13B H 0.259115 0.117187 0.489418 0.096 Uiso 1 1 calc R U . . .
H13C H 0.336723 0.040425 0.490172 0.096 Uiso 1 1 calc R U . . .
C14 C 0.71243(14) 0.47232(13) 0.25285(6) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.87494(14) 0.41083(15) 0.25617(7) 0.0413(5) Uani 1 1 d . . . . .
H15A H 0.912767 0.458974 0.270077 0.050 Uiso 1 1 calc R U . . .
H15B H 0.876144 0.416600 0.221570 0.050 Uiso 1 1 calc R U . . .
C16 C 0.92143(14) 0.32700(15) 0.27055(7) 0.0391(5) Uani 1 1 d . . . . .
C17 C 1.08211(17) 0.25639(19) 0.27590(10) 0.0599(7) Uani 1 1 d . . . . .
C18 C 1.0624(3) 0.1907(3) 0.23807(15) 0.1022(13) Uani 1 1 d . . . . .
H18A H 1.072949 0.216616 0.207237 0.153 Uiso 1 1 calc R U . . .
H18B H 1.106685 0.141897 0.242525 0.153 Uiso 1 1 calc R U . . .
H18C H 0.994642 0.170919 0.239848 0.153 Uiso 1 1 calc R U . . .
C19 C 1.18332(19) 0.2947(3) 0.27189(16) 0.1064(14) Uani 1 1 d . . . . .
H19A H 1.191804 0.316634 0.239994 0.160 Uiso 1 1 calc R U . . .
H19B H 1.191161 0.341726 0.294474 0.160 Uiso 1 1 calc R U . . .
H19C H 1.232431 0.250380 0.278616 0.160 Uiso 1 1 calc R U . . .
C20 C 1.0678(2) 0.2226(3) 0.32429(12) 0.0923(11) Uani 1 1 d . . . . .
H20A H 1.109939 0.172503 0.329505 0.138 Uiso 1 1 calc R U . . .
H20B H 1.084668 0.267168 0.347305 0.138 Uiso 1 1 calc R U . . .
H20C H 0.999395 0.205777 0.327833 0.138 Uiso 1 1 calc R U . . .
C21 C 0.40144(14) 0.62775(13) 0.27821(7) 0.0351(4) Uani 1 1 d . . . . .
C22 C 0.26577(15) 0.71270(13) 0.30573(7) 0.0387(4) Uani 1 1 d . . . . .
H22A H 0.196775 0.699188 0.312329 0.046 Uiso 1 1 calc R U . . .
H22B H 0.267739 0.741700 0.274837 0.046 Uiso 1 1 calc R U . . .
C23 C 0.30577(14) 0.77191(13) 0.34305(7) 0.0361(4) Uani 1 1 d . . . . .
C24 C 0.26742(19) 0.89969(15) 0.38828(8) 0.0520(6) Uani 1 1 d . . . . .
C25 C 0.3638(2) 0.94435(16) 0.38026(9) 0.0627(7) Uani 1 1 d . . . . .
H25A H 0.376720 0.985351 0.405716 0.094 Uiso 1 1 calc R U . . .
H25B H 0.416307 0.901696 0.379664 0.094 Uiso 1 1 calc R U . . .
H25C H 0.360704 0.974917 0.350192 0.094 Uiso 1 1 calc R U . . .
C26 C 0.1830(2) 0.96196(19) 0.38325(9) 0.0741(9) Uani 1 1 d . . . . .
H26A H 0.189724 1.007072 0.407065 0.111 Uiso 1 1 calc R U . . .
H26B H 0.183189 0.987830 0.351895 0.111 Uiso 1 1 calc R U . . .
H26C H 0.121358 0.931256 0.387550 0.111 Uiso 1 1 calc R U . . .
C27 C 0.2637(2) 0.85185(19) 0.43503(8) 0.0630(7) Uani 1 1 d . . . . .
H27A H 0.277873 0.891862 0.460832 0.094 Uiso 1 1 calc R U . . .
H27B H 0.198550 0.827216 0.438820 0.094 Uiso 1 1 calc R U . . .
H27C H 0.312452 0.805787 0.435443 0.094 Uiso 1 1 calc R U . . .
C28 C 0.64706(13) 0.46573(12) 0.40533(6) 0.0306(4) Uani 1 1 d . . . . .
C29 C 0.67771(13) 0.53879(13) 0.38208(6) 0.0328(4) Uani 1 1 d . . . . .
H29 H 0.737905 0.538086 0.366103 0.039 Uiso 1 1 calc R U . . .
C30 C 0.62143(13) 0.61316(13) 0.38185(6) 0.0329(4) Uani 1 1 d . . . . .
C31 C 0.53301(13) 0.61323(12) 0.40518(6) 0.0302(4) Uani 1 1 d . . . . .
H31 H 0.495225 0.664264 0.406407 0.036 Uiso 1 1 calc R U . . .
C32 C 0.49983(12) 0.53898(12) 0.42668(6) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.55664(12) 0.46508(12) 0.42704(6) 0.0286(4) Uani 1 1 d . . . . .
H33 H 0.534084 0.414505 0.441946 0.034 Uiso 1 1 calc R U . . .
C34 C 0.70902(13) 0.38663(13) 0.40437(6) 0.0329(4) Uani 1 1 d . . . . .
C35 C 0.75924(14) 0.25807(13) 0.44527(7) 0.0384(4) Uani 1 1 d . . . . .
H35A H 0.763898 0.235054 0.412993 0.046 Uiso 1 1 calc R U . . .
H35B H 0.719750 0.217418 0.463665 0.046 Uiso 1 1 calc R U . . .
C36 C 0.86032(16) 0.26357(13) 0.46702(7) 0.0414(5) Uani 1 1 d . . . . .
C37 C 1.00932(18) 0.1772(2) 0.47578(11) 0.0679(8) Uani 1 1 d . . . . .
C38 C 1.0154(3) 0.1711(3) 0.52653(12) 0.0959(12) Uani 1 1 d . . . . .
H38A H 1.083461 0.161495 0.536475 0.144 Uiso 1 1 calc R U . . .
H38B H 0.991760 0.224518 0.540419 0.144 Uiso 1 1 calc R U . . .
H38C H 0.975153 0.123058 0.537027 0.144 Uiso 1 1 calc R U . . .
C39 C 1.0369(3) 0.0981(3) 0.44998(19) 0.149(2) Uani 1 1 d . . . . .
H39A H 1.030590 0.108346 0.416100 0.224 Uiso 1 1 calc R U . . .
H39B H 1.104684 0.082992 0.458002 0.224 Uiso 1 1 calc R U . . .
H39C H 0.993725 0.050974 0.458835 0.224 Uiso 1 1 calc R U . . .
C40 C 1.0730(2) 0.2543(3) 0.45987(18) 0.1130(14) Uani 1 1 d . . . . .
H40A H 1.069440 0.259133 0.425573 0.170 Uiso 1 1 calc R U . . .
H40B H 1.048582 0.307264 0.473979 0.170 Uiso 1 1 calc R U . . .
H40C H 1.140900 0.244938 0.470049 0.170 Uiso 1 1 calc R U . . .
C41 C 0.65685(14) 0.68907(14) 0.35466(7) 0.0398(5) Uani 1 1 d . . . . .
C42 C 0.61327(17) 0.81939(14) 0.31273(8) 0.0457(5) Uani 1 1 d . . . . .
H42A H 0.552927 0.844003 0.298546 0.055 Uiso 1 1 calc R U . . .
H42B H 0.655645 0.800896 0.286865 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6649(2) 0.88714(16) 0.34094(8) 0.0551(6) Uani 1 1 d . . . . .
C44 C 0.7822(3) 1.0049(2) 0.33070(14) 0.1078(15) Uani 1 1 d . . . . .
C45 C 0.8503(5) 0.9711(4) 0.3684(2) 0.240(5) Uani 1 1 d . . . . .
H45A H 0.891482 1.017935 0.380451 0.361 Uiso 1 1 calc R U . . .
H45B H 0.812216 0.947227 0.394069 0.361 Uiso 1 1 calc R U . . .
H45C H 0.891670 0.926127 0.355295 0.361 Uiso 1 1 calc R U . . .
C46 C 0.8352(3) 1.0331(3) 0.28758(18) 0.1264(18) Uani 1 1 d . . . . .
H46A H 0.878407 1.081296 0.295588 0.190 Uiso 1 1 calc R U . . .
H46B H 0.874077 0.985296 0.275726 0.190 Uiso 1 1 calc R U . . .
H46C H 0.787680 1.051148 0.263363 0.190 Uiso 1 1 calc R U . . .
C47 C 0.7148(6) 1.0759(3) 0.34617(19) 0.189(3) Uani 1 1 d . . . . .
H47A H 0.753755 1.124360 0.357969 0.283 Uiso 1 1 calc R U . . .
H47B H 0.674086 1.094678 0.319426 0.283 Uiso 1 1 calc R U . . .
H47C H 0.673036 1.054650 0.371158 0.283 Uiso 1 1 calc R U . . .
C48 C 0.40013(13) 0.54128(12) 0.44696(6) 0.0292(4) Uani 1 1 d . . . . .
C49 C 0.24455(14) 0.46915(15) 0.45134(8) 0.0414(5) Uani 1 1 d . . . . .
H49A H 0.236674 0.499928 0.481429 0.050 Uiso 1 1 calc R U . . .
H49B H 0.224230 0.408862 0.456069 0.050 Uiso 1 1 calc R U . . .
C50 C 0.17867(13) 0.50980(13) 0.41427(7) 0.0347(4) Uani 1 1 d . . . . .
C51 C 0.00449(15) 0.54658(17) 0.40400(8) 0.0495(6) Uani 1 1 d . . . . .
C52 C -0.0201(2) 0.4929(3) 0.36170(11) 0.0849(11) Uani 1 1 d . . . . .
H52A H -0.075681 0.518330 0.344579 0.127 Uiso 1 1 calc R U . . .
H52B H 0.036428 0.490557 0.341167 0.127 Uiso 1 1 calc R U . . .
H52C H -0.036962 0.434693 0.371710 0.127 Uiso 1 1 calc R U . . .
C53 C 0.0273(2) 0.6385(2) 0.39151(11) 0.0732(8) Uani 1 1 d . . . . .
H53A H -0.028518 0.663587 0.374347 0.110 Uiso 1 1 calc R U . . .
H53B H 0.040080 0.671384 0.420310 0.110 Uiso 1 1 calc R U . . .
H53C H 0.085002 0.640174 0.371769 0.110 Uiso 1 1 calc R U . . .
C54 C -0.07477(16) 0.5423(2) 0.44063(9) 0.0628(7) Uani 1 1 d . . . . .
H54A H -0.135543 0.566271 0.427467 0.094 Uiso 1 1 calc R U . . .
H54B H -0.085440 0.482391 0.449629 0.094 Uiso 1 1 calc R U . . .
H54C H -0.054351 0.575460 0.468361 0.094 Uiso 1 1 calc R U . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O3 C10 121.84(18) . . ?
C16 O6 C17 121.11(18) . . ?
C23 O9 C24 119.84(17) . . ?
C36 O12 C37 122.55(19) . . ?
C43 O15 C44 123.2(2) . . ?
C50 O18 C51 123.11(16) . . ?
C7 N1 C8 118.43(16) . . ?
C14 N2 C15 120.67(17) . . ?
C21 N3 C22 121.53(16) . . ?
C34 N4 C35 120.96(16) . . ?
C41 N5 C42 120.80(17) . . ?
C48 N6 C49 120.40(17) . . ?
C6 C1 C2 119.80(17) . . ?
C6 C1 C7 116.86(16) . . ?
C2 C1 C7 123.15(17) . . ?
C3 C2 C1 119.95(17) . . ?
C2 C3 C4 119.70(16) . . ?
C2 C3 C14 122.70(17) . . ?
C4 C3 C14 117.60(17) . . ?
C5 C4 C3 120.53(17) . . ?
C6 C5 C4 119.29(17) . . ?
C6 C5 C21 122.19(16) . . ?
C4 C5 C21 118.47(17) . . ?
C5 C6 C1 120.70(17) . . ?
O1 C7 N1 121.08(17) . . ?
O1 C7 C1 120.44(16) . . ?
N1 C7 C1 118.48(16) . . ?
N1 C8 C9 110.80(18) . . ?
O2 C9 O3 125.8(2) . . ?
O2 C9 C8 124.4(2) . . ?
O3 C9 C8 109.78(18) . . ?
O3 C10 C11 111.1(3) . . ?
O3 C10 C13 102.93(18) . . ?
C11 C10 C13 110.7(3) . . ?
O3 C10 C12 107.2(2) . . ?
C11 C10 C12 113.6(4) . . ?
C13 C10 C12 110.8(3) . . ?
O4 C14 N2 123.27(17) . . ?
O4 C14 C3 120.53(18) . . ?
N2 C14 C3 116.19(17) . . ?
N2 C15 C16 110.74(17) . . ?
O5 C16 O6 125.9(2) . . ?
O5 C16 C15 124.22(18) . . ?
O6 C16 C15 109.86(18) . . ?
C20 C17 O6 109.9(2) . . ?
C20 C17 C18 113.3(3) . . ?
O6 C17 C18 109.4(2) . . ?
C20 C17 C19 110.3(3) . . ?
O6 C17 C19 102.0(2) . . ?
C18 C17 C19 111.4(3) . . ?
O7 C21 N3 121.88(18) . . ?
O7 C21 C5 121.53(17) . . ?
N3 C21 C5 116.59(16) . . ?
N3 C22 C23 111.17(17) . . ?
O8 C23 O9 125.3(2) . . ?
O8 C23 C22 123.74(18) . . ?
O9 C23 C22 110.96(17) . . ?
O9 C24 C25 110.78(19) . . ?
O9 C24 C26 102.19(19) . . ?
C25 C24 C26 111.0(2) . . ?
O9 C24 C27 107.8(2) . . ?
C25 C24 C27 113.6(2) . . ?
C26 C24 C27 110.9(2) . . ?
C29 C28 C33 119.84(17) . . ?
C29 C28 C34 119.36(16) . . ?
C33 C28 C34 120.71(17) . . ?
C28 C29 C30 120.87(16) . . ?
C29 C30 C31 119.02(18) . . ?
C29 C30 C41 118.32(16) . . ?
C31 C30 C41 122.62(17) . . ?
C32 C31 C30 120.31(17) . . ?
C33 C32 C31 120.34(16) . . ?
C33 C32 C48 122.22(16) . . ?
C31 C32 C48 117.38(16) . . ?
C32 C33 C28 119.51(17) . . ?
O10 C34 N4 122.65(18) . . ?
O10 C34 C28 121.54(17) . . ?
N4 C34 C28 115.80(15) . . ?
N4 C35 C36 112.80(17) . . ?
O11 C36 O12 126.5(2) . . ?
O11 C36 C35 123.85(19) . . ?
O12 C36 C35 109.47(18) . . ?
C38 C37 O12 111.7(2) . . ?
C38 C37 C39 115.3(3) . . ?
O12 C37 C39 102.3(2) . . ?
C38 C37 C40 108.7(3) . . ?
O12 C37 C40 108.4(3) . . ?
C39 C37 C40 110.2(3) . . ?
O13 C41 N5 122.1(2) . . ?
O13 C41 C30 121.86(19) . . ?
N5 C41 C30 115.96(16) . . ?
N5 C42 C43 112.49(19) . . ?
O14 C43 O15 126.4(3) . . ?
O14 C43 C42 123.3(3) . . ?
O15 C43 C42 110.1(2) . . ?
O15 C44 C45 108.4(3) . . ?
O15 C44 C46 103.0(3) . . ?
C45 C44 C46 112.5(5) . . ?
O15 C44 C47 107.9(4) . . ?
C45 C44 C47 114.9(5) . . ?
C46 C44 C47 109.3(3) . . ?
O16 C48 N6 123.53(16) . . ?
O16 C48 C32 121.56(17) . . ?
N6 C48 C32 114.90(15) . . ?
N6 C49 C50 112.57(16) . . ?
O17 C50 O18 127.07(19) . . ?
O17 C50 C49 125.19(17) . . ?
O18 C50 C49 107.73(16) . . ?
O18 C51 C52 109.6(2) . . ?
O18 C51 C53 109.73(19) . . ?
C52 C51 C53 112.6(3) . . ?
O18 C51 C54 101.44(18) . . ?
C52 C51 C54 112.0(2) . . ?
C53 C51 C54 110.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.232(2) . ?
O2 C9 1.200(3) . ?
O3 C9 1.334(3) . ?
O3 C10 1.477(3) . ?
O4 C14 1.228(2) . ?
O5 C16 1.198(3) . ?
O6 C16 1.333(2) . ?
O6 C17 1.493(3) . ?
O7 C21 1.234(2) . ?
O8 C23 1.210(2) . ?
O9 C23 1.323(2) . ?
O9 C24 1.490(3) . ?
O10 C34 1.231(2) . ?
O11 C36 1.194(3) . ?
O12 C36 1.319(3) . ?
O12 C37 1.477(3) . ?
O13 C41 1.222(2) . ?
O14 C43 1.189(3) . ?
O15 C43 1.333(3) . ?
O15 C44 1.463(3) . ?
O16 C48 1.229(2) . ?
O17 C50 1.206(2) . ?
O18 C50 1.322(2) . ?
O18 C51 1.481(3) . ?
N1 C7 1.331(2) . ?
N1 C8 1.444(3) . ?
N2 C14 1.341(3) . ?
N2 C15 1.447(2) . ?
N3 C21 1.337(2) . ?
N3 C22 1.442(2) . ?
N4 C34 1.332(3) . ?
N4 C35 1.438(2) . ?
N5 C41 1.343(3) . ?
N5 C42 1.445(3) . ?
N6 C48 1.342(3) . ?
N6 C49 1.440(2) . ?
C1 C6 1.388(3) . ?
C1 C2 1.393(3) . ?
C1 C7 1.497(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.392(3) . ?
C3 C14 1.511(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.387(3) . ?
C5 C21 1.504(3) . ?
C8 C9 1.513(3) . ?
C10 C11 1.496(4) . ?
C10 C13 1.498(4) . ?
C10 C12 1.527(5) . ?
C15 C16 1.507(3) . ?
C17 C20 1.492(4) . ?
C17 C18 1.507(5) . ?
C17 C19 1.516(4) . ?
C22 C23 1.503(3) . ?
C24 C25 1.514(4) . ?
C24 C26 1.515(3) . ?
C24 C27 1.528(3) . ?
C28 C29 1.387(3) . ?
C28 C33 1.395(2) . ?
C28 C34 1.497(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.393(3) . ?
C30 C41 1.500(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.390(3) . ?
C32 C48 1.494(2) . ?
C35 C36 1.508(3) . ?
C37 C38 1.449(5) . ?
C37 C39 1.488(4) . ?
C37 C40 1.557(5) . ?
C42 C43 1.496(3) . ?
C44 C45 1.504(6) . ?
C44 C46 1.505(6) . ?
C44 C47 1.512(8) . ?
C49 C50 1.514(3) . ?
C51 C52 1.499(4) . ?
C51 C53 1.510(4) . ?
C51 C54 1.522(3) . ?
