#------------------------------------------------------------------------------
#$Date: 2022-07-05 02:12:36 +0300 (Tue, 05 Jul 2022) $
#$Revision: 276551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130317.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_7130317
loop_
_publ_author_name
'Romano, Giammarco Maria'
'Mummolo, Liviana'
'Savastano, Matteo'
'Paoli, Paola'
'Rossi, Patrizia'
'Prodi, Luca'
'Bencini, Andrea'
_publ_section_title
;
 Polyamine receptors containing anthracene as fluorescent probes for
 ketoprofen in H₂O/EtOH solution.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7022
_journal_page_last               7025
_journal_paper_doi               10.1039/d2cc01107g
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C69.5 H72.25 N3 O9.5'
_chemical_formula_weight         1101.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc291b8z
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.4000(10)
_cell_angle_beta                 99.0060(10)
_cell_angle_gamma                101.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1823(3)
_cell_length_b                   13.0452(4)
_cell_length_c                   19.3857(5)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      3.56
_cell_volume                     2892.47(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86439
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.396
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2; sheldrick (2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11351
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+2.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9916
_reflns_number_total             11351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01107g2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C69.50 H72.25 N3 O9.50'
_cod_database_code               7130317
_shelx_shelxl_version_number     2018/3
_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   0.775
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_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_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
N1 N 0.86263(14) 0.45540(15) 0.81163(8) 0.0275(3) Uani 1 1 d . . . . .
H1N1 H 0.817(2) 0.387(2) 0.7940(13) 0.033 Uiso 1 1 d . U . . .
H1N2 H 0.675(2) 0.560(2) 0.6118(13) 0.033 Uiso 1 1 d . U . . .
N2 N 0.69327(13) 0.49337(14) 0.60527(8) 0.0232(3) Uani 1 1 d . . . . .
H2N2 H 0.629(2) 0.4418(19) 0.5999(12) 0.028 Uiso 1 1 d . U . . .
N3 N 0.60408(13) 0.45607(14) 0.34219(8) 0.0243(3) Uani 1 1 d . . . . .
H1N3 H 0.571(2) 0.5180(19) 0.3546(12) 0.029 Uiso 1 1 d . U . . .
H2N3 H 0.545(2) 0.397(2) 0.3353(12) 0.029 Uiso 1 1 d . U . . .
C17 C 0.86539(15) 0.43805(16) 0.94131(9) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.84400(15) 0.52117(16) 0.99259(10) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.87642(17) 0.63297(17) 0.99195(10) 0.0298(4) Uani 1 1 d . . . . .
H19 H 0.912692 0.653097 0.955020 0.036 Uiso 1 1 calc R U . . .
C20 C 0.85649(19) 0.71093(19) 1.04299(11) 0.0361(5) Uani 1 1 d . . . . .
H20 H 0.879186 0.784404 1.041294 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8022(2) 0.6835(2) 1.09866(11) 0.0412(6) Uani 1 1 d . . . . .
H21 H 0.787923 0.738591 1.133704 0.049 Uiso 1 1 calc R U . . .
C22 C 0.77042(18) 0.5791(2) 1.10210(11) 0.0356(5) Uani 1 1 d . . . . .
H22 H 0.734180 0.561881 1.139732 0.043 Uiso 1 1 calc R U . . .
C23 C 0.79046(16) 0.49445(18) 1.05020(10) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.76222(16) 0.38777(19) 1.05529(10) 0.0319(4) Uani 1 1 d . . . . .
H24 H 0.728346 0.371125 1.093921 0.038 Uiso 1 1 calc R U . . .
C25 C 0.78208(16) 0.30497(18) 1.00556(11) 0.0307(4) Uani 1 1 d . . . . .
C26 C 0.75506(19) 0.1956(2) 1.01205(13) 0.0405(5) Uani 1 1 d . . . . .
H26 H 0.723440 0.179355 1.051552 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7737(2) 0.1146(2) 0.96301(13) 0.0430(5) Uani 1 1 d . . . . .
H27 H 0.755796 0.042668 0.968454 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8198(2) 0.13796(19) 0.90375(13) 0.0402(5) Uani 1 1 d . . . . .
H28 H 0.831239 0.080837 0.868982 0.048 Uiso 1 1 calc R U . . .
C29 C 0.84820(18) 0.24112(17) 0.89554(11) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.879198 0.254354 0.855209 0.039 Uiso 1 1 calc R U . . .
C30 C 0.83221(16) 0.32971(16) 0.94649(10) 0.0271(4) Uani 1 1 d . . . . .
C31 C 0.93018(16) 0.46369(16) 0.88366(10) 0.0261(4) Uani 1 1 d . . . . .
H31A H 0.978784 0.538128 0.901499 0.031 Uiso 1 1 calc R U . . .
H31B H 0.982256 0.414873 0.878050 0.031 Uiso 1 1 calc R U . . .
C32 C 0.79602(16) 0.53637(17) 0.80838(10) 0.0274(4) Uani 1 1 d . . . . .
H32A H 0.848748 0.608346 0.816710 0.033 Uiso 1 1 calc R U . . .
H32B H 0.751172 0.538454 0.846825 0.033 Uiso 1 1 calc R U . . .
C33 C 0.71503(17) 0.51072(17) 0.73563(10) 0.0290(4) Uani 1 1 d . . . . .
H33A H 0.674350 0.568872 0.734270 0.035 Uiso 1 1 calc R U . . .
H33B H 0.656906 0.442773 0.730211 0.035 Uiso 1 1 calc R U . . .
C34 C 0.77570(16) 0.49910(16) 0.67251(10) 0.0260(4) Uani 1 1 d . . . . .
H34A H 0.842061 0.561605 0.680970 0.031 Uiso 1 1 calc R U . . .
H34B H 0.804290 0.432798 0.667614 0.031 Uiso 1 1 calc R U . . .
C35 C 0.73836(15) 0.47407(16) 0.53799(9) 0.0246(4) Uani 1 1 d . . . . .
H35A H 0.761994 0.405145 0.531363 0.029 Uiso 1 1 calc R U . . .
H35B H 0.806261 0.532834 0.541221 0.029 Uiso 1 1 calc R U . . .
C36 C 0.64512(15) 0.46976(15) 0.47426(9) 0.0239(4) Uani 1 1 d . . . . .
H36A H 0.579455 0.407834 0.469118 0.029 Uiso 1 1 calc R U . . .
H36B H 0.617559 0.536569 0.482704 0.029 Uiso 1 1 calc R U . . .
C37 C 0.69224(15) 0.45815(16) 0.40585(9) 0.0249(4) Uani 1 1 d . . . . .
H37A H 0.759233 0.519180 0.411843 0.030 Uiso 1 1 calc R U . . .
H37B H 0.718510 0.390651 0.397291 0.030 Uiso 1 1 calc R U . . .
C38 C 0.65631(17) 0.4568(2) 0.27696(11) 0.0346(5) Uani 1 1 d . . . . .
H38A H 0.693196 0.395688 0.269364 0.041 Uiso 1 1 calc R U . . .
H38B H 0.717183 0.524109 0.286675 0.041 Uiso 1 1 calc R U . . .
C39 C 0.57279(16) 0.4488(2) 0.20809(11) 0.0332(5) Uani 1 1 d . . . . .
C40 C 0.53265(17) 0.3506(2) 0.15581(11) 0.0336(5) Uani 1 1 d . . . . .
C41 C 0.55444(19) 0.2500(2) 0.16584(12) 0.0394(5) Uani 1 1 d . . . . .
H41 H 0.595487 0.247304 0.211075 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5181(2) 0.1591(2) 0.11267(13) 0.0450(6) Uani 1 1 d . . . . .
H42 H 0.535325 0.094307 0.121241 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4548(2) 0.1577(2) 0.04418(13) 0.0447(6) Uani 1 1 d . . . . .
H43 H 0.430149 0.092957 0.007388 0.054 Uiso 1 1 calc R U . . .
C44 C 0.43016(19) 0.2499(2) 0.03226(12) 0.0401(5) Uani 1 1 d . . . . .
H44 H 0.387589 0.249208 -0.013364 0.048 Uiso 1 1 calc R U . . .
C45 C 0.46657(17) 0.3483(2) 0.08652(11) 0.0353(5) Uani 1 1 d . . . . .
C46 C 0.44012(17) 0.4425(2) 0.07370(11) 0.0351(5) Uani 1 1 d . . . . .
H46 H 0.396605 0.440522 0.028077 0.042 Uiso 1 1 calc R U . . .
C47 C 0.47521(16) 0.5391(2) 0.12533(11) 0.0345(5) Uani 1 1 d . . . . .
C48 C 0.44491(19) 0.6345(2) 0.11184(12) 0.0405(5) Uani 1 1 d . . . . .
H48 H 0.399224 0.631495 0.066676 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4798(2) 0.7288(2) 0.16185(14) 0.0470(6) Uani 1 1 d . . . . .
H49 H 0.456913 0.790879 0.152407 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5510(2) 0.7349(2) 0.22887(14) 0.0468(6) Uani 1 1 d . . . . .
H50 H 0.576604 0.801693 0.263687 0.056 Uiso 1 1 calc R U . . .
C51 C 0.58321(18) 0.6460(2) 0.24383(12) 0.0396(5) Uani 1 1 d . . . . .
H51 H 0.632409 0.652572 0.288468 0.048 Uiso 1 1 calc R U . . .
C52 C 0.54448(16) 0.54367(19) 0.19389(11) 0.0332(5) Uani 1 1 d . . . . .
O1A O 0.69034(14) 0.70070(12) 0.62560(8) 0.0378(3) Uani 1 1 d . . . . .
O2A O 0.54997(12) 0.73628(12) 0.68050(8) 0.0347(3) Uani 1 1 d . . . . .
O3A O 1.16070(13) 1.03703(12) 0.92226(8) 0.0378(3) Uani 1 1 d . . . . .
C1A C 0.80033(17) 0.87517(15) 0.77018(10) 0.0271(4) Uani 1 1 d . . . . .
C2A C 0.91828(16) 0.91611(15) 0.78178(10) 0.0270(4) Uani 1 1 d . . . . .
H2A H 0.951649 0.938496 0.744412 0.032 Uiso 1 1 calc R U . . .
C3A C 0.98811(17) 0.92446(16) 0.84848(11) 0.0285(4) Uani 1 1 d . . . . .
C4A C 0.93977(18) 0.89084(17) 0.90329(11) 0.0321(4) Uani 1 1 d . . . . .
H43A H 0.986546 0.898774 0.949010 0.039 Uiso 1 1 calc R U . . .
C5A C 0.82336(19) 0.84591(18) 0.89065(11) 0.0343(4) Uani 1 1 d . . . . .
H5A H 0.790557 0.819936 0.927143 0.041 Uiso 1 1 calc R U . . .
C6A C 0.75396(17) 0.83849(17) 0.82485(11) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.673895 0.808038 0.816970 0.037 Uiso 1 1 calc R U . . .
C7A C 1.11411(17) 0.97428(16) 0.86444(11) 0.0298(4) Uani 1 1 d . . . . .
C8A C 0.72234(17) 0.87615(16) 0.70059(11) 0.0292(4) Uani 1 1 d . . . . .
H8A H 0.771840 0.897058 0.666608 0.035 Uiso 1 1 calc R U . . .
C9A C 0.65133(19) 0.95925(18) 0.71437(13) 0.0386(5) Uani 1 1 d . . . . .
H9A H 0.602071 0.958415 0.669054 0.058 Uiso 1 1 calc R U . . .
H9B H 0.603703 0.941422 0.748702 0.058 Uiso 1 1 calc R U . . .
H9C H 0.702711 1.031164 0.734173 0.058 Uiso 1 1 calc R U . . .
C10A C 0.64701(17) 0.76199(16) 0.66640(10) 0.0273(4) Uani 1 1 d . . . . .
C11A C 1.18408(17) 0.94444(17) 0.81054(11) 0.0315(4) Uani 1 1 d . . . . .
C12A C 1.14769(19) 0.84883(19) 0.75752(12) 0.0367(5) Uani 1 1 d . . . . .
H12A H 1.074071 0.802957 0.752734 0.044 Uiso 1 1 calc R U . . .
C13A C 1.2189(2) 0.8203(2) 0.71151(13) 0.0440(6) Uani 1 1 d . . . . .
H13A H 1.194189 0.754794 0.675417 0.053 Uiso 1 1 calc R U . . .
C14A C 1.3263(2) 0.8877(2) 0.71835(13) 0.0450(6) Uani 1 1 d . . . . .
H14A H 1.375178 0.867886 0.687112 0.054 Uiso 1 1 calc R U . . .
C15A C 1.36226(19) 0.9833(2) 0.77027(13) 0.0407(5) Uani 1 1 d . . . . .
H15A H 1.435423 1.029483 0.774283 0.049 Uiso 1 1 calc R U . . .
C16A C 1.29213(18) 1.01221(18) 0.81659(12) 0.0352(5) Uani 1 1 d . . . . .
H16A H 1.317304 1.077970 0.852441 0.042 Uiso 1 1 calc R U . . .
O1B O 0.48806(11) 0.37278(11) 0.60592(7) 0.0283(3) Uani 1 1 d . . . . .
O2B O 0.30497(12) 0.28776(12) 0.58325(8) 0.0355(3) Uani 1 1 d . . . . .
O3B O 0.80759(16) 0.23420(15) 0.72098(9) 0.0488(4) Uani 1 1 d . . . . .
C1B C 0.55681(19) 0.19375(17) 0.53392(15) 0.0438(6) Uani 1 1 d . . . . .
C2B C 0.63260(19) 0.19348(17) 0.59657(13) 0.0385(5) Uani 1 1 d . . . . .
H2B H 0.606093 0.195234 0.640236 0.046 Uiso 1 1 calc R U . . .
C3B C 0.74622(18) 0.19069(16) 0.59541(11) 0.0311(4) Uani 1 1 d . . . . .
C4B C 0.78532(18) 0.19167(17) 0.53168(11) 0.0327(4) Uani 1 1 d . . . . .
H4B H 0.862706 0.190789 0.530194 0.039 Uiso 1 1 calc R U . . .
C5B C 0.7109(2) 0.19394(19) 0.47055(13) 0.0418(5) Uani 1 1 d . . . . .
H5B H 0.737957 0.195629 0.427324 0.050 Uiso 1 1 calc R U . . .
C6B C 0.5984(2) 0.19378(19) 0.47159(14) 0.0438(6) Uani 1 1 d . . . . .
H6B H 0.548342 0.193694 0.428738 0.053 Uiso 1 1 calc R U . . .
C7B C 0.82578(19) 0.19250(17) 0.66287(11) 0.0343(5) Uani 1 1 d . . . . .
C8B C 0.4309(2) 0.1897(2) 0.53130(16) 0.0483(6) Uani 1 1 d . . . . .
H8B H 0.397355 0.187924 0.480467 0.058 Uiso 1 1 calc R U . . .
C9B C 0.3688(3) 0.0873(2) 0.5459(2) 0.0632(8) Uani 1 1 d . . . . .
H9D H 0.287909 0.087526 0.543763 0.095 Uiso 1 1 calc R U . . .
H9E H 0.374608 0.025698 0.509661 0.095 Uiso 1 1 calc R U . . .
H9F H 0.403043 0.081663 0.593785 0.095 Uiso 1 1 calc R U . . .
C10B C 0.40581(17) 0.28965(17) 0.57836(11) 0.0304(4) Uani 1 1 d . . . . .
C11B C 0.92648(19) 0.14486(19) 0.65854(11) 0.0353(5) Uani 1 1 d . . . . .
C12B C 0.9211(2) 0.05178(19) 0.60695(12) 0.0385(5) Uani 1 1 d . . . . .
H12B H 0.852341 0.018576 0.572137 0.046 Uiso 1 1 calc R U . . .
C13B C 1.0150(2) 0.0072(2) 0.60597(14) 0.0476(6) Uani 1 1 d . . . . .
H13B H 1.009871 -0.057407 0.571538 0.057 Uiso 1 1 calc R U . . .
C14B C 1.1154(2) 0.0569(3) 0.65502(15) 0.0544(7) Uani 1 1 d . . . . .
H14B H 1.180461 0.027514 0.653694 0.065 Uiso 1 1 calc R U . . .
C15B C 1.1223(2) 0.1493(3) 0.70622(14) 0.0570(7) Uani 1 1 d . . . . .
H15B H 1.192116 0.183163 0.739861 0.068 Uiso 1 1 calc R U . . .
C16B C 1.0284(2) 0.1931(2) 0.70902(13) 0.0486(6) Uani 1 1 d . . . . .
H16B H 1.033292 0.255697 0.745150 0.058 Uiso 1 1 calc R U . . .
O1WA O 0.9802(4) 0.5547(4) 0.3984(2) 0.0591(10) Uiso 0.5 1 d . . P A 1
O2WA O 1.0522(4) 0.4963(5) 0.7487(2) 0.0399(10) Uiso 0.5 1 d . . P B 1
O3WA O 1.0422(10) 0.6301(9) 0.5513(7) 0.076(3) Uiso 0.25 1 d . . P C 1
O1E O 0.9242(3) 0.7444(3) 0.47478(19) 0.0461(8) Uiso 0.5 1 d D . P D 1
C1E C 0.9268(6) 0.7228(6) 0.6161(4) 0.0409(18) Uiso 0.5 1 d D . P D 1
C2E C 0.8552(9) 0.7534(8) 0.5494(5) 0.079(3) Uiso 0.5 1 d D . P D 1
O1WB O 0.9838(8) 0.6097(9) 0.4064(5) 0.066(2) Uiso 0.25 1 d . . P E 2
O2WB O 1.0253(7) 0.6021(7) 0.5236(5) 0.052(2) Uiso 0.25 1 d . . P F 2
O3WB O 1.0386(6) 0.4560(6) 0.7336(4) 0.0364(18) Uiso 0.25 1 d . . P G 2
O2E O 0.9174(7) 0.7427(7) 0.6084(4) 0.033(2) Uiso 0.25 1 d D . P H 2
C3E C 0.9081(8) 0.8013(8) 0.4714(5) 0.0375(19) Uiso 0.25 1 d D . P H 2
C4E C 0.8710(10) 0.7326(10) 0.5384(6) 0.040(3) Uiso 0.25 1 d D . P H 2
O1WC O 0.9621(6) 0.4561(6) 0.3908(4) 0.0430(15) Uiso 0.25 1 d . . P I 3
O2WC O 1.0596(7) 0.5978(7) 0.6377(5) 0.0584(19) Uiso 0.25 1 d . . P J 3
O3WC O 1.0585(6) 0.5347(7) 0.7553(4) 0.0351(19) Uiso 0.25 1 d . . P K 3
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC01107G 2022
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
C32 N1 C31 114.80(15) . . ?
C32 N1 H1N1 111.0(16) . . ?
C31 N1 H1N1 109.5(16) . . ?
C35 N2 C34 115.17(14) . . ?
C35 N2 H1N2 108.7(15) . . ?
C34 N2 H1N2 105.3(15) . . ?
C35 N2 H2N2 108.3(15) . . ?
C34 N2 H2N2 110.5(15) . . ?
H1N2 N2 H2N2 109(2) . . ?
C37 N3 C38 110.54(14) . . ?
C37 N3 H1N3 107.9(14) . . ?
C38 N3 H1N3 112.3(14) . . ?
C37 N3 H2N3 108.8(15) . . ?
C38 N3 H2N3 112.1(15) . . ?
H1N3 N3 H2N3 105(2) . . ?
C30 C17 C18 119.59(17) . . ?
C30 C17 C31 119.24(17) . . ?
C18 C17 C31 121.04(18) . . ?
C17 C18 C19 123.18(18) . . ?
C17 C18 C23 119.48(18) . . ?
C19 C18 C23 117.31(18) . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 121.31(19) . . ?
C24 C23 C18 119.66(18) . . ?
C22 C23 C18 119.0(2) . . ?
C25 C24 C23 121.86(18) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 C30 119.23(19) . . ?
C26 C25 C30 119.2(2) . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C17 C30 C29 122.76(18) . . ?
C17 C30 C25 120.10(18) . . ?
C29 C30 C25 117.12(19) . . ?
N1 C31 C17 117.83(15) . . ?
N1 C31 H31A 107.8 . . ?
C17 C31 H31A 107.8 . . ?
N1 C31 H31B 107.8 . . ?
C17 C31 H31B 107.8 . . ?
H31A C31 H31B 107.2 . . ?
N1 C32 C33 110.93(16) . . ?
N1 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 113.33(16) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N2 C34 C33 109.11(15) . . ?
N2 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
N2 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N2 C35 C36 109.21(14) . . ?
N2 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
N2 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 109.93(14) . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N3 C37 C36 111.65(14) . . ?
N3 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N3 C38 C39 114.98(16) . . ?
N3 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
N3 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C52 120.13(18) . . ?
C40 C39 C38 120.5(2) . . ?
C52 C39 C38 119.1(2) . . ?
C39 C40 C41 124.20(19) . . ?
C39 C40 C45 119.6(2) . . ?
C41 C40 C45 116.2(2) . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 121.7(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 121.6(2) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 121.04(19) . . ?
C46 C45 C40 119.2(2) . . ?
C44 C45 C40 119.7(2) . . ?
C47 C46 C45 122.10(19) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 121.35(19) . . ?
C46 C47 C52 119.3(2) . . ?
C48 C47 C52 119.3(2) . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 119.7(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 120.9(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 121.4(2) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C39 C52 C51 123.23(19) . . ?
C39 C52 C47 119.5(2) . . ?
C51 C52 C47 117.2(2) . . ?
C2A C1A C6A 118.77(18) . . ?
C2A C1A C8A 120.62(18) . . ?
C6A C1A C8A 120.53(18) . . ?
C1A C2A C3A 120.25(19) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C4A C3A C2A 120.13(18) . . ?
C4A C3A C7A 118.04(18) . . ?
C2A C3A C7A 121.75(18) . . ?
C5A C4A C3A 119.52(19) . . ?
C5A C4A H43A 120.2 . . ?
C3A C4A H43A 120.2 . . ?
C4A C5A C6A 120.4(2) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 120.87(19) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
O3A C7A C11A 119.76(19) . . ?
O3A C7A C3A 120.39(19) . . ?
C11A C7A C3A 119.82(17) . . ?
C1A C8A C9A 110.94(17) . . ?
C1A C8A C10A 109.20(16) . . ?
C9A C8A C10A 112.24(17) . . ?
C1A C8A H8A 108.1 . . ?
C9A C8A H8A 108.1 . . ?
C10A C8A H8A 108.1 . . ?
C8A C9A H9A 109.5 . . ?
C8A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C8A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
O2A C10A O1A 125.13(19) . . ?
O2A C10A C8A 119.07(18) . . ?
O1A C10A C8A 115.81(18) . . ?
C12A C11A C16A 119.6(2) . . ?
C12A C11A C7A 121.80(19) . . ?
C16A C11A C7A 118.52(19) . . ?
C11A C12A C13A 120.0(2) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 119.9(2) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.3(2) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 120.2(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 119.9(2) . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C6B C1B C2B 118.3(2) . . ?
C6B C1B C8B 118.8(2) . . ?
C2B C1B C8B 122.8(3) . . ?
C3B C2B C1B 120.9(2) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C4B C3B C2B 119.1(2) . . ?
C4B C3B C7B 120.81(19) . . ?
C2B C3B C7B 120.0(2) . . ?
C5B C4B C3B 119.7(2) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C6B C5B C4B 120.9(2) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C1B 121.1(2) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
O3B C7B C11B 121.1(2) . . ?
O3B C7B C3B 119.2(2) . . ?
C11B C7B C3B 119.74(18) . . ?
C9B C8B C1B 111.7(2) . . ?
C9B C8B C10B 111.3(2) . . ?
C1B C8B C10B 115.19(19) . . ?
C9B C8B H8B 106.0 . . ?
C1B C8B H8B 106.0 . . ?
C10B C8B H8B 106.0 . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
O2B C10B O1B 122.83(19) . . ?
O2B C10B C8B 118.45(18) . . ?
O1B C10B C8B 118.52(18) . . ?
C12B C11B C16B 118.9(2) . . ?
C12B C11B C7B 122.05(19) . . ?
C16B C11B C7B 119.0(2) . . ?
C13B C12B C11B 120.7(2) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C14B C13B C12B 119.7(3) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 120.3(2) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C16B C15B C14B 120.6(2) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C11B 119.8(2) . . ?
C15B C16B H16B 120.1 . . ?
C11B C16B H16B 120.1 . . ?
C1E C2E O1E 111.7(6) . . ?
O2E C4E C3E 134.5(9) . . ?
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
N1 C32 1.463(2) . ?
N1 C31 1.477(2) . ?
N1 H1N1 0.91(3) . ?
N2 C35 1.489(2) . ?
N2 C34 1.495(2) . ?
N2 H1N2 0.92(3) . ?
N2 H2N2 0.90(3) . ?
N3 C37 1.496(2) . ?
N3 C38 1.503(2) . ?
N3 H1N3 0.98(2) . ?
N3 H2N3 0.91(3) . ?
C17 C30 1.416(3) . ?
C17 C18 1.415(3) . ?
C17 C31 1.516(3) . ?
C18 C19 1.434(3) . ?
C18 C23 1.443(3) . ?
C19 C20 1.361(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.418(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.428(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.432(3) . ?
C25 C30 1.440(3) . ?
C26 C27 1.356(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.414(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.432(3) . ?
C29 H29 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.518(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.518(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.407(3) . ?
C39 C52 1.417(3) . ?
C40 C41 1.435(3) . ?
C40 C45 1.445(3) . ?
C41 C42 1.351(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.422(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.352(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.427(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.429(3) . ?
C47 C52 1.442(3) . ?
C48 C49 1.348(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.425(3) . ?
C51 H51 0.9500 . ?
O1A C10A 1.264(2) . ?
O2A C10A 1.249(3) . ?
O3A C7A 1.223(2) . ?
C1A C2A 1.392(3) . ?
C1A C6A 1.396(3) . ?
C1A C8A 1.527(3) . ?
C2A C3A 1.403(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.394(3) . ?
C3A C7A 1.495(3) . ?
C4A C5A 1.381(3) . ?
C4A H43A 0.9500 . ?
C5A C6A 1.390(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C11A 1.491(3) . ?
C8A C9A 1.529(3) . ?
C8A C10A 1.535(3) . ?
C8A H8A 1.0000 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C11A C12A 1.390(3) . ?
C11A C16A 1.400(3) . ?
C12A C13A 1.389(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O1B C10B 1.274(2) . ?
O2B C10B 1.242(2) . ?
O3B C7B 1.225(3) . ?
C1B C6B 1.381(4) . ?
C1B C2B 1.407(3) . ?
C1B C8B 1.516(3) . ?
C2B C3B 1.396(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.393(3) . ?
C3B C7B 1.494(3) . ?
C4B C5B 1.384(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C11B 1.491(3) . ?
C8B C9B 1.496(4) . ?
C8B C10B 1.552(3) . ?
C8B H8B 1.0000 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C11B C12B 1.395(3) . ?
C11B C16B 1.397(3) . ?
C12B C13B 1.387(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.374(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.382(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O1E C2E 1.780(10) . ?
C1E C2E 1.608(12) . ?
O2E C4E 1.356(14) . ?
C3E C4E 1.780(14) . ?
O1WC O2WC 0.771(9) 2_766 ?
