#------------------------------------------------------------------------------
#$Date: 2022-07-27 03:55:16 +0300 (Wed, 27 Jul 2022) $
#$Revision: 276955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245220.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_7245220
loop_
_publ_author_name
'Kumar, Satish'
'Borish, Kshetrimayum'
'Dey, Sanjit'
'Nagesh, Jayashree'
'Das, Aloke'
_publ_section_title
;
 Sequence dependent folding motifs of the secondary structures of Gly-Pro
 and Pro-Gly containing oligopeptides
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP01306A
_journal_year                    2022
_chemical_formula_moiety         C20H29N3O5
_chemical_formula_sum            'C20 H29 N3 O5'
_chemical_formula_weight         391.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-10 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7946(9)
_cell_length_b                   9.3562(8)
_cell_length_c                   18.9259(16)
_cell_measurement_reflns_used    11317
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.170
_cell_measurement_theta_min      2.234
_cell_volume                     2012.1(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1816
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43764
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.170
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plateshape
_exptl_crystal_F_000             840
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(6)
_refine_ls_extinction_coef       0.0039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0837
_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)+(0.0334P)²+0.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                5555
_reflns_number_total             11317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01306a3.cif
_cod_data_source_block           mo_GlydPro_0m_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        C20H29N3O5
_cod_database_code               7245220
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.2172(2) 0.6029(3) 0.30106(15) 0.0203(7) Uani 1 1 d . . . . .
O6 O -0.2886(2) 0.6017(3) 0.30049(15) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.4955(3) 0.6892(3) 0.51916(15) 0.0223(7) Uani 1 1 d . . . . .
O8 O -0.0127(3) 0.6833(3) 0.51882(15) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.6160(2) 0.4034(3) 0.66199(15) 0.0246(7) Uani 1 1 d . . . . .
O9 O 0.1205(2) 0.3992(3) 0.65970(15) 0.0262(7) Uani 1 1 d . . . . .
O7 O -0.1696(3) 0.4099(3) 0.30327(15) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.3365(3) 0.4102(3) 0.30802(15) 0.0298(8) Uani 1 1 d . . . . .
O5 O 0.9381(3) 0.4340(4) 1.03997(15) 0.0351(9) Uani 1 1 d . . . . .
O10 O 0.4647(3) 0.3881(4) 1.03193(15) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.6371(3) 0.6206(4) 0.71673(18) 0.0199(8) Uani 1 1 d . . . . .
H3 H 0.658333 0.707960 0.714005 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3943(3) 0.6034(4) 0.37980(17) 0.0190(8) Uani 1 1 d . . . . .
H1 H 0.376530 0.687914 0.391150 0.023 Uiso 1 1 calc R U . . .
N4 N -0.1131(3) 0.5977(4) 0.37950(18) 0.0201(8) Uani 1 1 d . . . . .
H4 H -0.132204 0.680435 0.392362 0.024 Uiso 1 1 calc R U . . .
N2 N 0.6510(3) 0.5417(4) 0.53435(18) 0.0192(9) Uani 1 1 d . . . . .
N6 N 0.1429(3) 0.6114(4) 0.71846(18) 0.0193(8) Uani 1 1 d . . . . .
H6 H 0.161417 0.700012 0.716776 0.023 Uiso 1 1 calc R U . . .
N5 N 0.1478(3) 0.5432(4) 0.53259(18) 0.0194(9) Uani 1 1 d . . . . .
C4 C 0.3181(4) 0.5298(5) 0.3278(2) 0.0177(10) Uani 1 1 d . . . . .
C11 C 0.6457(4) 0.5303(5) 0.6639(2) 0.0174(10) Uani 1 1 d . . . . .
C27 C -0.1880(4) 0.5272(5) 0.3255(2) 0.0188(10) Uani 1 1 d . . . . .
C6 C 0.5491(4) 0.5978(5) 0.4942(2) 0.0178(10) Uani 1 1 d . . . . .
C34 C 0.1486(4) 0.5257(5) 0.6626(2) 0.0171(10) Uani 1 1 d . . . . .
C29 C 0.0437(4) 0.5943(5) 0.4939(2) 0.0191(10) Uani 1 1 d . . . . .
C5 C 0.5064(4) 0.5418(5) 0.4171(2) 0.0193(10) Uani 1 1 d . . . . .
H5A H 0.563623 0.564439 0.390283 0.023 Uiso 1 1 calc R U . . .
H5B H 0.498988 0.438686 0.418319 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5939(4) 0.5789(5) 0.7784(2) 0.0210(10) Uani 1 1 d . . . . .
H12A H 0.545392 0.494223 0.765112 0.025 Uiso 1 1 calc R U . . .
H12B H 0.544331 0.654725 0.788460 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3843(4) 0.4338(5) 0.9692(2) 0.0243(11) Uani 1 1 d . . . . .
C13 C 0.6894(4) 0.5484(5) 0.8468(2) 0.0206(10) Uani 1 1 d . . . . .
C38 C 0.4070(4) 0.4480(5) 0.9023(2) 0.0236(11) Uani 1 1 d . . . . .
H00R H 0.481479 0.427735 0.897028 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7050(3) 0.5935(5) 0.6083(2) 0.0193(10) Uani 1 1 d . . . . .
H10 H 0.703299 0.698184 0.609686 0.023 Uiso 1 1 calc R U . . .
C28 C -0.0001(4) 0.5373(5) 0.4168(2) 0.0186(10) Uani 1 1 d . . . . .
H00A H 0.056490 0.559866 0.389512 0.022 Uiso 1 1 calc R U . . .
H00B H -0.006940 0.434065 0.418376 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6963(4) 0.6146(5) 0.9135(2) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.643094 0.686751 0.915661 0.030 Uiso 1 1 calc R U . . .
C36 C 0.2065(4) 0.5224(5) 0.8472(2) 0.0188(10) Uani 1 1 d . . . . .
C33 C 0.2017(3) 0.5954(5) 0.6064(2) 0.0195(10) Uani 1 1 d . . . . .
H00W H 0.195650 0.699693 0.608383 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3235(4) 0.4137(5) 0.5738(2) 0.0268(11) Uani 1 1 d . . . . .
H00C H 0.306863 0.331498 0.600573 0.032 Uiso 1 1 calc R U . . .
H00D H 0.396511 0.397377 0.560711 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8226(4) 0.4042(5) 0.5776(2) 0.0269(11) Uani 1 1 d . . . . .
H8A H 0.896160 0.384684 0.565731 0.032 Uiso 1 1 calc R U . . .
H8B H 0.802126 0.322421 0.603188 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7253(4) 0.4378(5) 0.5089(2) 0.0238(11) Uani 1 1 d . . . . .
H7A H 0.757095 0.479024 0.471256 0.029 Uiso 1 1 calc R U . . .
H7B H 0.681043 0.352462 0.489626 0.029 Uiso 1 1 calc R U . . .
C26 C -0.4221(4) 0.4176(5) 0.2292(2) 0.0295(12) Uani 1 1 d . . . . .
H01A H -0.361670 0.347365 0.232182 0.044 Uiso 1 1 calc R U . . .
H01B H -0.483611 0.403652 0.184846 0.044 Uiso 1 1 calc R U . . .
H01C H -0.453780 0.408038 0.270674 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3701(4) 0.5663(5) 0.2290(2) 0.0212(11) Uani 1 1 d . . . . .
C16 C 0.8602(4) 0.4694(5) 0.9745(2) 0.0258(11) Uani 1 1 d . . . . .
C35 C 0.1068(4) 0.5609(5) 0.7813(2) 0.0234(11) Uani 1 1 d . . . . .
H01D H 0.057298 0.477380 0.766756 0.028 Uiso 1 1 calc R U . . .
H01E H 0.059261 0.634350 0.795596 0.028 Uiso 1 1 calc R U . . .
C25 C -0.4648(4) 0.6786(5) 0.2223(2) 0.0281(12) Uani 1 1 d . . . . .
H01F H -0.504126 0.664263 0.260081 0.042 Uiso 1 1 calc R U . . .
H01G H -0.520749 0.670968 0.175142 0.042 Uiso 1 1 calc R U . . .
H01H H -0.429639 0.771925 0.227487 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0391(4) 0.6685(5) 0.2213(2) 0.0268(11) Uani 1 1 d . . . . .
H2A H 0.003903 0.668403 0.261514 0.040 Uiso 1 1 calc R U . . .
H2B H -0.020175 0.649852 0.176447 0.040 Uiso 1 1 calc R U . . .
H2C H 0.074220 0.760101 0.218272 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3178(4) 0.4929(5) 0.8424(2) 0.0259(11) Uani 1 1 d . . . . .
H016 H 0.334330 0.503235 0.797330 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2225(4) 0.4423(5) 0.5058(2) 0.0236(11) Uani 1 1 d . . . . .
H01I H 0.250928 0.484442 0.466943 0.028 Uiso 1 1 calc R U . . .
H01J H 0.180147 0.355000 0.487849 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1328(4) 0.5537(5) 0.2333(2) 0.0212(11) Uani 1 1 d . . . . .
C1 C 0.1933(4) 0.5518(5) 0.1714(2) 0.0267(12) Uani 1 1 d . . . . .
H1A H 0.238250 0.637796 0.173054 0.040 Uiso 1 1 calc R U . . .
H1B H 0.134884 0.545787 0.125110 0.040 Uiso 1 1 calc R U . . .
H1C H 0.244635 0.470532 0.177141 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7804(4) 0.5759(5) 0.9767(2) 0.0295(11) Uani 1 1 d . . . . .
H17 H 0.783168 0.621675 1.020757 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8576(4) 0.4058(5) 0.9090(2) 0.0337(12) Uani 1 1 d . . . . .
H15 H 0.913008 0.336521 0.906734 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8320(4) 0.5391(5) 0.6238(2) 0.0254(11) Uani 1 1 d . . . . .
H9A H 0.881844 0.609468 0.609251 0.031 Uiso 1 1 calc R U . . .
H9B H 0.863921 0.517787 0.675440 0.031 Uiso 1 1 calc R U . . .
C23 C -0.3065(4) 0.5834(5) 0.1695(2) 0.0255(11) Uani 1 1 d . . . . .
H01K H -0.273456 0.677667 0.172005 0.038 Uiso 1 1 calc R U . . .
H01L H -0.361114 0.569490 0.122266 0.038 Uiso 1 1 calc R U . . .
H01M H -0.244597 0.513820 0.176521 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3300(4) 0.5495(5) 0.6186(2) 0.0273(12) Uani 1 1 d . . . . .
H01N H 0.374749 0.622646 0.601602 0.033 Uiso 1 1 calc R U . . .
H01O H 0.366548 0.531136 0.670120 0.033 Uiso 1 1 calc R U . . .
C01F C 0.0810(4) 0.4082(5) 0.2430(2) 0.0267(11) Uani 1 1 d . . . . .
H01P H 0.138255 0.335072 0.243317 0.040 Uiso 1 1 calc R U . . .
H01Q H 0.012265 0.391411 0.203198 0.040 Uiso 1 1 calc R U . . .
H01R H 0.059818 0.406305 0.288550 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5666(4) 0.3181(5) 1.0228(3) 0.0381(13) Uani 1 1 d . . . . .
H01S H 0.543640 0.242278 0.987727 0.057 Uiso 1 1 calc R U . . .
H01T H 0.610632 0.279190 1.068995 0.057 Uiso 1 1 calc R U . . .
H01U H 0.614610 0.385439 1.005654 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7721(4) 0.4448(5) 0.8460(2) 0.0331(13) Uani 1 1 d . . . . .
H14 H 0.770541 0.399608 0.801989 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1865(4) 0.5101(6) 0.9158(2) 0.0346(13) Uani 1 1 d . . . . .
H01V H 0.112290 0.531247 0.921338 0.042 Uiso 1 1 calc R U . . .
C19 C 1.0086(4) 0.3104(5) 1.0395(2) 0.0375(13) Uani 1 1 d . . . . .
H19A H 0.958850 0.231574 1.018409 0.056 Uiso 1 1 calc R U . . .
H19B H 1.051368 0.287077 1.088848 0.056 Uiso 1 1 calc R U . . .
H19C H 1.063022 0.329223 1.010932 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2740(4) 0.4673(6) 0.9757(2) 0.0360(13) Uani 1 1 d . . . . .
H01W H 0.258512 0.460916 1.021284 0.043 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C3 119.5(3) . . ?
C27 O6 C24 120.2(3) . . ?
C16 O5 C19 116.2(4) . . ?
C39 O10 C42 116.7(3) . . ?
C11 N3 C12 123.2(4) . . ?
C11 N3 H3 118.4 . . ?
C12 N3 H3 118.4 . . ?
C4 N1 C5 120.3(4) . . ?
C4 N1 H1 119.9 . . ?
C5 N1 H1 119.9 . . ?
C27 N4 C28 121.1(4) . . ?
C27 N4 H4 119.5 . . ?
C28 N4 H4 119.5 . . ?
C6 N2 C10 120.5(4) . . ?
C6 N2 C7 126.3(4) . . ?
C10 N2 C7 112.8(3) . . ?
C34 N6 C35 122.7(4) . . ?
C34 N6 H6 118.6 . . ?
C35 N6 H6 118.6 . . ?
C29 N5 C33 120.4(4) . . ?
C29 N5 C30 126.0(4) . . ?
C33 N5 C30 113.5(3) . . ?
O2 C4 N1 124.2(4) . . ?
O2 C4 O1 124.2(4) . . ?
N1 C4 O1 111.6(4) . . ?
O4 C11 N3 123.6(4) . . ?
O4 C11 C10 122.0(4) . . ?
N3 C11 C10 114.3(4) . . ?
O7 C27 N4 124.7(4) . . ?
O7 C27 O6 124.5(4) . . ?
N4 C27 O6 110.8(4) . . ?
O3 C6 N2 121.8(4) . . ?
O3 C6 C5 122.8(4) . . ?
N2 C6 C5 115.4(4) . . ?
O9 C34 N6 122.8(4) . . ?
O9 C34 C33 122.7(4) . . ?
N6 C34 C33 114.3(4) . . ?
O8 C29 N5 122.8(4) . . ?
O8 C29 C28 121.8(4) . . ?
N5 C29 C28 115.4(4) . . ?
N1 C5 C6 111.1(3) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C12 C13 113.7(3) . . ?
N3 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C38 C39 O10 124.7(4) . . ?
C38 C39 C40 119.0(4) . . ?
O10 C39 C40 116.4(4) . . ?
C14 C13 C18 117.0(4) . . ?
C14 C13 C12 119.7(4) . . ?
C18 C13 C12 123.2(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H00R 120.3 . . ?
C37 C38 H00R 120.3 . . ?
N2 C10 C11 111.7(3) . . ?
N2 C10 C9 103.1(3) . . ?
C11 C10 C9 110.1(3) . . ?
N2 C10 H10 110.6 . . ?
C11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
N4 C28 C29 111.4(4) . . ?
N4 C28 H00A 109.3 . . ?
C29 C28 H00A 109.3 . . ?
N4 C28 H00B 109.3 . . ?
C29 C28 H00B 109.3 . . ?
H00A C28 H00B 108.0 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C37 C36 C41 117.0(4) . . ?
C37 C36 C35 122.8(4) . . ?
C41 C36 C35 120.2(4) . . ?
N5 C33 C34 111.8(3) . . ?
N5 C33 C32 102.2(3) . . ?
C34 C33 C32 110.5(3) . . ?
N5 C33 H00W 110.7 . . ?
C34 C33 H00W 110.7 . . ?
C32 C33 H00W 110.7 . . ?
C32 C31 C30 103.7(4) . . ?
C32 C31 H00C 111.0 . . ?
C30 C31 H00C 111.0 . . ?
C32 C31 H00D 111.0 . . ?
C30 C31 H00D 111.0 . . ?
H00C C31 H00D 109.0 . . ?
C7 C8 C9 104.0(4) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N2 C7 C8 103.7(3) . . ?
N2 C7 H7A 111.0 . . ?
C8 C7 H7A 111.0 . . ?
N2 C7 H7B 111.0 . . ?
C8 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C24 C26 H01A 109.5 . . ?
C24 C26 H01B 109.5 . . ?
H01A C26 H01B 109.5 . . ?
C24 C26 H01C 109.5 . . ?
H01A C26 H01C 109.5 . . ?
H01B C26 H01C 109.5 . . ?
O6 C24 C25 101.9(3) . . ?
O6 C24 C23 109.1(3) . . ?
C25 C24 C23 111.4(4) . . ?
O6 C24 C26 111.6(3) . . ?
C25 C24 C26 110.3(4) . . ?
C23 C24 C26 112.2(4) . . ?
C15 C16 O5 124.1(4) . . ?
C15 C16 C17 119.5(4) . . ?
O5 C16 C17 116.4(4) . . ?
N6 C35 C36 114.9(3) . . ?
N6 C35 H01D 108.5 . . ?
C36 C35 H01D 108.5 . . ?
N6 C35 H01E 108.5 . . ?
C36 C35 H01E 108.5 . . ?
H01D C35 H01E 107.5 . . ?
C24 C25 H01F 109.5 . . ?
C24 C25 H01G 109.5 . . ?
H01F C25 H01G 109.5 . . ?
C24 C25 H01H 109.5 . . ?
H01F C25 H01H 109.5 . . ?
H01G C25 H01H 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C37 C38 122.5(4) . . ?
C36 C37 H016 118.8 . . ?
C38 C37 H016 118.8 . . ?
N5 C30 C31 103.1(3) . . ?
N5 C30 H01I 111.1 . . ?
C31 C30 H01I 111.1 . . ?
N5 C30 H01J 111.1 . . ?
C31 C30 H01J 111.1 . . ?
H01I C30 H01J 109.1 . . ?
O1 C3 C2 101.9(3) . . ?
O1 C3 C01F 112.0(3) . . ?
C2 C3 C01F 110.6(3) . . ?
O1 C3 C1 109.1(3) . . ?
C2 C3 C1 111.4(4) . . ?
C01F C3 C1 111.5(4) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C8 C9 C10 104.4(3) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C24 C23 H01K 109.5 . . ?
C24 C23 H01L 109.5 . . ?
H01K C23 H01L 109.5 . . ?
C24 C23 H01M 109.5 . . ?
H01K C23 H01M 109.5 . . ?
H01L C23 H01M 109.5 . . ?
C31 C32 C33 104.5(4) . . ?
C31 C32 H01N 110.9 . . ?
C33 C32 H01N 110.9 . . ?
C31 C32 H01O 110.9 . . ?
C33 C32 H01O 110.9 . . ?
H01N C32 H01O 108.9 . . ?
C3 C01F H01P 109.5 . . ?
C3 C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C3 C01F H01R 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
O10 C42 H01S 109.5 . . ?
O10 C42 H01T 109.5 . . ?
H01S C42 H01T 109.5 . . ?
O10 C42 H01U 109.5 . . ?
H01S C42 H01U 109.5 . . ?
H01T C42 H01U 109.5 . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C40 C41 C36 121.3(4) . . ?
C40 C41 H01V 119.4 . . ?
C36 C41 H01V 119.4 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H01W 119.6 . . ?
C39 C40 H01W 119.6 . . ?
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 C4 1.348(5) . ?
O1 C3 1.470(5) . ?
O6 C27 1.347(5) . ?
O6 C24 1.472(5) . ?
O3 C6 1.230(5) . ?
O8 C29 1.235(5) . ?
O4 C11 1.235(5) . ?
O9 C34 1.226(5) . ?
O7 C27 1.216(5) . ?
O2 C4 1.218(5) . ?
O5 C16 1.371(5) . ?
O5 C19 1.426(5) . ?
O10 C39 1.373(5) . ?
O10 C42 1.420(5) . ?
N3 C11 1.334(5) . ?
N3 C12 1.447(5) . ?
N3 H3 0.8600 . ?
N1 C4 1.332(5) . ?
N1 C5 1.441(5) . ?
N1 H1 0.8600 . ?
N4 C27 1.332(5) . ?
N4 C28 1.445(5) . ?
N4 H4 0.8600 . ?
N2 C6 1.344(5) . ?
N2 C10 1.456(5) . ?
N2 C7 1.474(5) . ?
N6 C34 1.343(5) . ?
N6 C35 1.445(5) . ?
N6 H6 0.8600 . ?
N5 C29 1.337(5) . ?
N5 C33 1.456(5) . ?
N5 C30 1.471(5) . ?
C11 C10 1.530(6) . ?
C6 C5 1.504(5) . ?
C34 C33 1.518(6) . ?
C29 C28 1.511(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12 C13 1.499(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C39 C38 1.369(5) . ?
C39 C40 1.376(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.389(6) . ?
C38 C37 1.389(6) . ?
C38 H00R 0.9300 . ?
C10 C9 1.534(6) . ?
C10 H10 0.9800 . ?
C28 H00A 0.9700 . ?
C28 H00B 0.9700 . ?
C18 C17 1.382(6) . ?
C18 H18 0.9300 . ?
C36 C37 1.368(6) . ?
C36 C41 1.384(6) . ?
C36 C35 1.512(6) . ?
C33 C32 1.530(6) . ?
C33 H00W 0.9800 . ?
C31 C32 1.518(6) . ?
C31 C30 1.524(5) . ?
C31 H00C 0.9700 . ?
C31 H00D 0.9700 . ?
C8 C7 1.519(5) . ?
C8 C9 1.522(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 C24 1.521(6) . ?
C26 H01A 0.9600 . ?
C26 H01B 0.9600 . ?
C26 H01C 0.9600 . ?
C24 C25 1.514(6) . ?
C24 C23 1.521(5) . ?
C16 C15 1.367(6) . ?
C16 C17 1.379(6) . ?
C35 H01D 0.9700 . ?
C35 H01E 0.9700 . ?
C25 H01F 0.9600 . ?
C25 H01G 0.9600 . ?
C25 H01H 0.9600 . ?
C2 C3 1.514(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C37 H016 0.9300 . ?
C30 H01I 0.9700 . ?
C30 H01J 0.9700 . ?
C3 C01F 1.523(6) . ?
C3 C1 1.526(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17 0.9300 . ?
C15 C14 1.389(6) . ?
C15 H15 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C23 H01K 0.9600 . ?
C23 H01L 0.9600 . ?
C23 H01M 0.9600 . ?
C32 H01N 0.9700 . ?
C32 H01O 0.9700 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C42 H01S 0.9600 . ?
C42 H01T 0.9600 . ?
C42 H01U 0.9600 . ?
C14 H14 0.9300 . ?
C41 C40 1.373(6) . ?
C41 H01V 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C40 H01W 0.9300 . ?
