#------------------------------------------------------------------------------
#$Date: 2020-05-31 00:53:42 +0300 (Sun, 31 May 2020) $
#$Revision: 252499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517738.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_4517738
loop_
_publ_author_name
'Basavalingappa, Vasantha'
'Bera, Santu'
'Xue, Bin'
'O'Donnell, Joseph'
'Guerin, Sarah'
'Cazade, Pierre-Andre'
'Yuan, Hui'
'Haq, Ehtsham Ul'
'Silien, Christophe'
'Tao, Kai'
'Shimon, Linda J. W.'
'Tofail, Syed A. M.'
'Thompson, Damien'
'Kolusheva, Sofiya'
'Yang, Rusen'
'Cao, Yi'
'Gazit, Ehud'
_publ_section_title
;
 Diphenylalanine-Derivative Peptide Assemblies with Increased Aromaticity
 Exhibit Metal-like Rigidity and High Piezoelectricity.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.0c01654
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '2(C30 H28 N2 O3), 2.5(H2 O), 2.5(O)'
_chemical_formula_sum            'C60 H61 N4 O11'
_chemical_formula_weight         1014.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2006(3)
_cell_length_b                   34.6872(6)
_cell_length_c                   13.1696(2)
_cell_measurement_reflns_used    15485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.2430
_cell_measurement_theta_min      4.4450
_cell_volume                     5573.44(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41073
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         4.215
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.014
_platon_squeeze_details
;
;
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 3782 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10182
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0721
_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)+(0.0565P)²+11.8250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1834
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9641
_reflns_number_total             10182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn0c01654_si_003.cif
_cod_data_source_block           eh101-sr2
_cod_original_cell_volume        5573.45(18)
_cod_database_code               4517738
_shelx_shelxl_version_number     2016/4
_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   0.936
_shelx_estimated_absorpt_t_max   0.991
_oxdiff_exptl_absorpt_empirical_full_min 0.627
_oxdiff_exptl_absorpt_empirical_full_max 1.829
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.8007(7) 0.44961(16) 0.3029(4) 0.070(2) Uani 1 1 d . U . . .
O2 O 0.6036(3) 0.41623(13) 0.1140(3) 0.0289(9) Uani 1 1 d . . . . .
O3 O 0.5579(3) 0.39679(12) 0.2704(3) 0.0238(9) Uani 1 1 d . . . . .
N1 N 0.8880(4) 0.46188(13) 0.4785(3) 0.0223(10) Uani 1 1 d . . . . .
H1A H 0.905115 0.475165 0.421086 0.027 Uiso 1 1 calc R U . . .
H1B H 0.943014 0.464610 0.524656 0.027 Uiso 1 1 calc R U . . .
H1C H 0.824561 0.471267 0.505096 0.027 Uiso 1 1 calc R U . . .
N2 N 0.7802(4) 0.38611(13) 0.3143(4) 0.0223(10) Uani 1 1 d . . . . .
H2 H 0.781775 0.365465 0.353142 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8740(5) 0.42033(15) 0.4536(4) 0.0205(11) Uani 1 1 d . . . . .
H1 H 0.948401 0.408788 0.444339 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8142(5) 0.41913(17) 0.3498(4) 0.0262(13) Uani 1 1 d . . . . .
C3 C 0.8171(4) 0.39915(16) 0.5421(4) 0.0200(11) Uani 1 1 d . . . . .
H3 H 0.739023 0.407885 0.545048 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8729(5) 0.41000(16) 0.6432(4) 0.0204(11) Uani 1 1 d . . . . .
C5 C 0.8270(5) 0.43932(17) 0.7022(4) 0.0260(13) Uani 1 1 d . . . . .
H5 H 0.760350 0.451225 0.682024 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8798(6) 0.4509(2) 0.7906(5) 0.0392(17) Uani 1 1 d . . . . .
H6 H 0.849745 0.471290 0.830030 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9756(6) 0.4331(2) 0.8217(5) 0.0343(15) Uani 1 1 d . . . . .
H7 H 1.010622 0.441150 0.882606 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0202(5) 0.40383(18) 0.7644(5) 0.0278(13) Uani 1 1 d . . . . .
H8 H 1.085867 0.391547 0.785855 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9689(5) 0.39228(17) 0.6751(4) 0.0238(12) Uani 1 1 d . . . . .
H9 H 0.999806 0.372098 0.635666 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8181(5) 0.35556(17) 0.5284(5) 0.0255(13) Uani 1 1 d . . . . .
C11 C 0.9054(6) 0.33507(17) 0.4888(5) 0.0329(15) Uani 1 1 d . . . . .
H11 H 0.967809 0.348627 0.464581 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9038(8) 0.2952(2) 0.4838(5) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.964903 0.281570 0.456950 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8125(8) 0.2751(2) 0.5184(6) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.811045 0.247755 0.514996 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7251(7) 0.2946(2) 0.5570(6) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.663006 0.280691 0.580667 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7259(6) 0.3352(2) 0.5621(5) 0.0391(17) Uani 1 1 d . . . . .
H15 H 0.664176 0.348613 0.588171 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7392(5) 0.38336(16) 0.2090(4) 0.0209(12) Uani 1 1 d . . . . .
H16 H 0.790772 0.397606 0.163365 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6253(5) 0.40076(16) 0.1976(4) 0.0231(12) Uani 1 1 d . . . . .
C18 C 0.7374(4) 0.34069(16) 0.1769(4) 0.0186(11) Uani 1 1 d . . . . .
H18 H 0.677472 0.327732 0.215823 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8437(5) 0.31934(16) 0.1998(4) 0.0211(11) Uani 1 1 d . . . . .
C20 C 0.8413(5) 0.27959(17) 0.2217(5) 0.0250(12) Uani 1 1 d . . . . .
H20 H 0.772750 0.266685 0.225146 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9368(5) 0.25886(18) 0.2385(5) 0.0309(14) Uani 1 1 d . . . . .
H21 H 0.933260 0.232049 0.252777 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0375(4) 0.27731(18) 0.2343(5) 0.0243(12) Uani 1 1 d . U . . .
H22 H 1.103061 0.263299 0.246778 0.029 Uiso 1 1 calc R U . . .
C23 C 1.0420(5) 0.31635(19) 0.2119(5) 0.0283(13) Uani 1 1 d . . . . .
H23 H 1.111069 0.328923 0.208348 0.034 Uiso 1 1 calc R U . . .
C24 C 0.9469(5) 0.33724(18) 0.1947(5) 0.0246(12) Uani 1 1 d . . . . .
H24 H 0.951545 0.363952 0.179409 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7120(5) 0.33576(16) 0.0634(4) 0.0217(12) Uani 1 1 d . . . . .
C26 C 0.6260(4) 0.31223(17) 0.0350(5) 0.0237(12) Uani 1 1 d . . . . .
H26 H 0.580363 0.301086 0.085506 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6055(5) 0.30467(18) -0.0680(5) 0.0294(13) Uani 1 1 d . . . . .
H27 H 0.546814 0.288182 -0.087129 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6713(5) 0.32141(19) -0.1414(5) 0.0325(14) Uani 1 1 d . . . . .
H28 H 0.657988 0.316349 -0.211225 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7576(5) 0.3458(2) -0.1127(5) 0.0313(14) Uani 1 1 d . . . . .
H29 H 0.802605 0.357468 -0.162974 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7768(5) 0.35297(19) -0.0101(5) 0.0279(13) Uani 1 1 d . . . . .
H30 H 0.834673 0.369719 0.009514 0.033 Uiso 1 1 calc R U . . .
O4 O 0.1600(3) 0.40733(15) 0.1945(3) 0.0362(11) Uani 1 1 d . . . . .
O5 O 0.1546(3) 0.41510(13) 0.4548(3) 0.0305(10) Uani 1 1 d . . . . .
O6 O 0.3226(3) 0.44007(11) 0.4360(3) 0.0248(9) Uani 1 1 d . . . . .
N3 N 0.4012(4) 0.45042(14) 0.1059(3) 0.0210(10) Uani 1 1 d . . . . .
H3A H 0.387177 0.463974 0.163651 0.032 Uiso 1 1 calc R U . . .
H3B H 0.408105 0.467004 0.052779 0.032 Uiso 1 1 calc R U . . .
H3C H 0.464501 0.436867 0.113620 0.032 Uiso 1 1 calc R U . . .
N4 N 0.3277(4) 0.39394(13) 0.2554(3) 0.0178(9) Uani 1 1 d . . . . .
H4 H 0.398690 0.392924 0.243988 0.021 Uiso 1 1 calc R U . . .
C31 C 0.3097(4) 0.42344(16) 0.0860(4) 0.0201(11) Uani 1 1 d . . . . .
H31 H 0.251061 0.438194 0.049873 0.024 Uiso 1 1 calc R U . . .
C32 C 0.2597(4) 0.40781(16) 0.1849(4) 0.0207(11) Uani 1 1 d . . . . .
C33 C 0.3497(4) 0.39125(16) 0.0133(4) 0.0190(11) Uani 1 1 d . . . . .
H33 H 0.415878 0.379496 0.045652 0.023 Uiso 1 1 calc R U . . .
C34 C 0.3887(5) 0.40985(16) -0.0866(4) 0.0223(12) Uani 1 1 d . . . . .
C35 C 0.3193(6) 0.43138(19) -0.1466(4) 0.0322(14) Uani 1 1 d . . . . .
H35 H 0.245100 0.434610 -0.126503 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3561(6) 0.4486(2) -0.2364(5) 0.0373(16) Uani 1 1 d . . . . .
H36 H 0.307754 0.463710 -0.276490 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4641(7) 0.4432(2) -0.2661(5) 0.0392(17) Uani 1 1 d . . . . .
H37 H 0.490560 0.454622 -0.326907 0.047 Uiso 1 1 calc R U . . .
C38 C 0.5326(6) 0.4212(2) -0.2069(5) 0.0406(17) Uani 1 1 d . . . . .
H38 H 0.606220 0.417159 -0.227922 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4963(5) 0.40462(19) -0.1168(5) 0.0284(13) Uani 1 1 d . . . . .
H39 H 0.545007 0.389801 -0.076328 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2679(5) 0.35877(16) -0.0021(4) 0.0206(12) Uani 1 1 d . . . . .
C41 C 0.1576(5) 0.36512(18) -0.0231(4) 0.0257(13) Uani 1 1 d . . . . .
H41 H 0.130215 0.390747 -0.025487 0.031 Uiso 1 1 calc R U . . .
C42 C 0.0867(5) 0.33422(18) -0.0406(4) 0.0255(13) Uani 1 1 d . . . . .
H42 H 0.012066 0.338871 -0.057087 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1253(5) 0.29684(19) -0.0339(4) 0.0304(14) Uani 1 1 d . . . . .
H43 H 0.076728 0.275796 -0.044054 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2338(5) 0.29007(18) -0.0125(5) 0.0271(13) Uani 1 1 d . . . . .
H44 H 0.260143 0.264334 -0.008713 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3050(5) 0.32057(18) 0.0034(4) 0.0261(13) Uani 1 1 d . . . . .
H45 H 0.379876 0.315556 0.018310 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2825(5) 0.38044(15) 0.3520(4) 0.0184(11) Uani 1 1 d . . . . .
H46 H 0.215576 0.364664 0.337907 0.022 Uiso 1 1 calc R U . . .
C47 C 0.2497(4) 0.41524(16) 0.4196(4) 0.0204(11) Uani 1 1 d . . . . .
C48 C 0.3654(4) 0.35553(15) 0.4070(4) 0.0162(11) Uani 1 1 d . . . . .
H48 H 0.431600 0.371992 0.418034 0.019 Uiso 1 1 calc R U . . .
C49 C 0.3230(5) 0.34452(15) 0.5122(4) 0.0186(11) Uani 1 1 d . . . . .
C50 C 0.3828(6) 0.35388(17) 0.5992(4) 0.0273(13) Uani 1 1 d . . . . .
H50 H 0.451282 0.366667 0.592871 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3429(6) 0.34467(19) 0.6950(5) 0.0366(16) Uani 1 1 d . . . . .
H51 H 0.384526 0.350851 0.753711 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2424(6) 0.32649(19) 0.7049(5) 0.0370(16) Uani 1 1 d . . . . .
H52 H 0.215294 0.320281 0.770473 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1811(5) 0.31726(17) 0.6194(5) 0.0293(14) Uani 1 1 d . . . . .
H53 H 0.111686 0.305141 0.626364 0.035 Uiso 1 1 calc R U . . .
C54 C 0.2222(5) 0.32591(16) 0.5231(4) 0.0213(12) Uani 1 1 d . . . . .
H54 H 0.181198 0.319092 0.464410 0.026 Uiso 1 1 calc R U . . .
C55 C 0.4045(4) 0.31970(16) 0.3499(4) 0.0194(11) Uani 1 1 d . . . . .
C56 C 0.5065(5) 0.30512(17) 0.3705(5) 0.0257(13) Uani 1 1 d . . . . .
H56 H 0.552995 0.318745 0.415945 0.031 Uiso 1 1 calc R U . . .
C57 C 0.5442(5) 0.27114(18) 0.3273(5) 0.0305(14) Uani 1 1 d . . . . .
H57 H 0.614928 0.261589 0.344080 0.037 Uiso 1 1 calc R U . . .
C58 C 0.4791(6) 0.25142(18) 0.2605(5) 0.0295(14) Uani 1 1 d . . . . .
H58 H 0.503801 0.227949 0.231237 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3772(6) 0.26594(19) 0.2359(5) 0.0323(14) Uani 1 1 d . . . . .
H59 H 0.332541 0.252663 0.188306 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3391(6) 0.29992(18) 0.2804(5) 0.0296(13) Uani 1 1 d . . . . .
H60 H 0.268596 0.309588 0.263238 0.036 Uiso 1 1 calc R U . . .
O11 O -0.0239(7) 0.4350(2) 0.1058(8) 0.032(2) Uani 0.5 1 d D . P . .
H11P H 0.021(10) 0.453(3) 0.091(10) 0.049 Uiso 0.5 1 d D U P . .
H11Q H -0.056(11) 0.444(4) 0.157(7) 0.049 Uiso 0.5 1 d D U P . .
O10 O 0.0880(3) 0.46813(11) 0.5864(3) 0.0239(9) Uani 1 1 d . . . . .
O8 O 0.5519(4) 0.43218(13) 0.4622(3) 0.0305(10) Uani 1 1 d D . . . .
H8P H 0.486(2) 0.438(2) 0.452(6) 0.046 Uiso 1 1 d D U . . .
H8Q H 0.570(5) 0.4168(18) 0.416(4) 0.046 Uiso 1 1 d D U . . .
O7 O 0.6835(3) 0.48981(12) 0.5380(3) 0.0270(9) Uani 1 1 d D . . . .
H7P H 0.644(5) 0.4732(13) 0.509(5) 0.041 Uiso 1 1 d D U . . .
H7Q H 0.669(6) 0.5111(9) 0.511(5) 0.041 Uiso 1 1 d D U . . .
O9 O 0.3854(4) 0.49131(13) 0.2859(3) 0.0372(11) Uani 1 1 d . . . . .
O12 O 0.4585(8) 0.5049(3) -0.0404(7) 0.041(3) Uani 0.5 1 d . . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N2 C16 120.0(5) . . ?
C2 N2 H2 120.0 . . ?
C16 N2 H2 120.0 . . ?
N1 C1 C3 110.2(4) . . ?
N1 C1 C2 106.0(4) . . ?
C3 C1 C2 116.2(4) . . ?
N1 C1 H1 108.0 . . ?
C3 C1 H1 108.0 . . ?
C2 C1 H1 108.0 . . ?
O1 C2 N2 122.0(5) . . ?
O1 C2 C1 118.8(5) . . ?
N2 C2 C1 119.3(5) . . ?
C10 C3 C4 109.9(4) . . ?
C10 C3 C1 112.3(5) . . ?
C4 C3 C1 109.7(4) . . ?
C10 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C1 C3 H3 108.2 . . ?
C9 C4 C5 119.5(5) . . ?
C9 C4 C3 121.7(5) . . ?
C5 C4 C3 118.7(5) . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 120.5(6) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C15 118.6(6) . . ?
C11 C10 C3 124.1(6) . . ?
C15 C10 C3 117.2(6) . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.7(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 119.7(8) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C17 112.1(5) . . ?
N2 C16 C18 109.0(4) . . ?
C17 C16 C18 109.9(4) . . ?
N2 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C18 C16 H16 108.6 . . ?
O2 C17 O3 125.0(5) . . ?
O2 C17 C16 116.7(5) . . ?
O3 C17 C16 118.2(5) . . ?
C19 C18 C25 108.0(4) . . ?
C19 C18 C16 113.6(4) . . ?
C25 C18 C16 112.2(5) . . ?
C19 C18 H18 107.6 . . ?
C25 C18 H18 107.6 . . ?
C16 C18 H18 107.6 . . ?
C24 C19 C20 117.4(5) . . ?
C24 C19 C18 122.6(5) . . ?
C20 C19 C18 120.0(5) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 120.0(5) . . ?
C26 C25 C18 118.9(5) . . ?
C30 C25 C18 121.1(5) . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C25 C30 C29 120.3(6) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 N3 H3A 109.5 . . ?
C31 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C31 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C32 N4 C46 119.1(5) . . ?
C32 N4 H4 120.5 . . ?
C46 N4 H4 120.5 . . ?
N3 C31 C32 111.8(4) . . ?
N3 C31 C33 109.1(4) . . ?
C32 C31 C33 113.2(5) . . ?
N3 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
O4 C32 N4 122.8(5) . . ?
O4 C32 C31 119.1(5) . . ?
N4 C32 C31 118.1(5) . . ?
C40 C33 C34 113.6(4) . . ?
C40 C33 C31 114.2(4) . . ?
C34 C33 C31 108.9(4) . . ?
C40 C33 H33 106.6 . . ?
C34 C33 H33 106.6 . . ?
C31 C33 H33 106.6 . . ?
C35 C34 C39 119.3(6) . . ?
C35 C34 C33 121.8(5) . . ?
C39 C34 C33 119.0(5) . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.1(7) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 119.6(6) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C45 118.2(6) . . ?
C41 C40 C33 123.0(5) . . ?
C45 C40 C33 118.8(5) . . ?
C40 C41 C42 120.7(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.9(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
N4 C46 C48 110.3(4) . . ?
N4 C46 C47 110.3(4) . . ?
C48 C46 C47 110.0(4) . . ?
N4 C46 H46 108.8 . . ?
C48 C46 H46 108.8 . . ?
C47 C46 H46 108.8 . . ?
O5 C47 O6 126.6(5) . . ?
O5 C47 C46 116.7(5) . . ?
O6 C47 C46 116.7(5) . . ?
C46 C48 C49 110.5(4) . . ?
C46 C48 C55 116.0(4) . . ?
C49 C48 C55 110.4(4) . . ?
C46 C48 H48 106.5 . . ?
C49 C48 H48 106.5 . . ?
C55 C48 H48 106.5 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 C48 120.6(5) . . ?
C54 C49 C48 120.4(5) . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.0(6) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.4(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 119.6(6) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C49 C54 C53 120.5(6) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C60 117.9(5) . . ?
C56 C55 C48 119.1(5) . . ?
C60 C55 C48 122.9(5) . . ?
C55 C56 C57 122.2(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 119.7(6) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 120.7(6) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 120.0(6) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
H11P O11 H11Q 104(4) . . ?
H8P O8 H8Q 107(3) . . ?
H7P O7 H7Q 107(3) . . ?
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 C2 1.236(8) . ?
O2 C17 1.252(7) . ?
O3 C17 1.271(7) . ?
N1 C1 1.488(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C2 1.304(7) . ?
N2 C16 1.478(7) . ?
N2 H2 0.8800 . ?
C1 C3 1.543(7) . ?
C1 C2 1.549(8) . ?
C1 H1 1.0000 . ?
C3 C10 1.523(8) . ?
C3 C4 1.542(7) . ?
C3 H3 1.0000 . ?
C4 C9 1.388(8) . ?
C4 C5 1.396(8) . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.383(9) . ?
C10 C15 1.401(9) . ?
C11 C12 1.386(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.523(8) . ?
C16 C18 1.540(8) . ?
C16 H16 1.0000 . ?
C18 C19 1.523(8) . ?
C18 C25 1.536(8) . ?
C18 H18 1.0000 . ?
C19 C24 1.406(8) . ?
C19 C20 1.409(8) . ?
C20 C21 1.387(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.381(8) . ?
C25 C30 1.385(8) . ?
C26 C27 1.403(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O4 C32 1.224(7) . ?
O5 C47 1.250(7) . ?
O6 C47 1.257(7) . ?
N3 C31 1.480(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 C32 1.334(7) . ?
N4 C46 1.463(7) . ?
N4 H4 0.8800 . ?
C31 C32 1.537(7) . ?
C31 C33 1.550(8) . ?
C31 H31 1.0000 . ?
C33 C40 1.519(8) . ?
C33 C34 1.540(7) . ?
C33 H33 1.0000 . ?
C34 C35 1.378(9) . ?
C34 C39 1.383(8) . ?
C35 C36 1.399(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(8) . ?
C40 C45 1.402(8) . ?
C41 C42 1.397(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C48 1.514(7) . ?
C46 C47 1.552(8) . ?
C46 H46 1.0000 . ?
C48 C49 1.528(7) . ?
C48 C55 1.529(7) . ?
C48 H48 1.0000 . ?
C49 C50 1.396(8) . ?
C49 C54 1.397(8) . ?
C50 C51 1.389(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.370(8) . ?
C55 C60 1.396(8) . ?
C56 C57 1.387(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
O11 H11P 0.841(14) . ?
O11 H11Q 0.836(14) . ?
O8 H8P 0.841(14) . ?
O8 H8Q 0.839(14) . ?
O7 H7P 0.840(14) . ?
O7 H7Q 0.838(14) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 0.500 0.273 28 8 ' '
2 0.210 0.519 0.048 39 14 ' '
3 0.293 0.018 0.947 40 14 ' '
4 0.507 1.001 0.723 26 8 ' '
5 0.709 0.981 -0.048 39 14 ' '
6 0.790 0.481 1.048 38 14 ' '
