#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117655.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_7117655
loop_
_publ_author_name
'Mothukuri Ganesh Kumar'
'Sushil N. Benke'
'K. Muruga Poopathi Raja'
'Hosahudya N. Gopi'
_publ_section_title
;
 Engineering polypeptide folding through trans double bonds:
 transformation of miniature beta-meanders to hybrid helices
;
_journal_name_full               Chem.Commun.
_journal_page_first              13397
_journal_paper_doi               10.1039/C5cc04523A
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C49 H72 N6 O9'
_chemical_formula_sum            'C49 H72 N6 O9'
_chemical_formula_weight         889.13
_chemical_name_common            hexapeptide
_chemical_name_systematic        Boc-LUdgFLUdgF-COOEt
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.549(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.352(11)
_cell_length_b                   10.430(3)
_cell_length_c                   17.876(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6285(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30623
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
The volume occupied by solvent molecule is 27.7% of the unit cell.
;
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                9674
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_Boc-LUdgFLUdgF-COOEt
_cod_original_cell_volume        6284(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7117655
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82904(5) 1.11171(15) 0.86486(8) 0.0253(3) Uani 1 1 d . . .
O2 O 0.81352(5) 0.89994(15) 0.86531(9) 0.0290(4) Uani 1 1 d . . .
O3 O 0.75251(5) 0.78037(15) 1.00215(9) 0.0256(3) Uani 1 1 d . . .
O4 O 0.65572(5) 0.77870(15) 0.96760(9) 0.0267(3) Uani 1 1 d . . .
O5 O 0.71346(5) 0.67117(15) 0.65562(8) 0.0264(3) Uani 1 1 d . . .
O6 O 0.77889(5) 0.44348(15) 0.70051(8) 0.0253(3) Uani 1 1 d . . .
O7 O 0.71111(5) 0.28299(16) 0.48470(9) 0.0316(4) Uani 1 1 d . . .
O8 O 0.56974(6) 0.6539(2) 0.31071(11) 0.0514(5) Uani 1 1 d . . .
O9 O 0.59278(6) 0.76513(19) 0.42249(11) 0.0451(5) Uani 1 1 d . . .
N1 N 0.81157(6) 1.03320(17) 0.96476(10) 0.0226(4) Uani 1 1 d . . .
H1 H 0.8109 1.1114 0.9796 0.027 Uiso 1 1 calc R . .
N2 N 0.73665(5) 0.99023(16) 1.00047(10) 0.0206(4) Uani 1 1 d . . .
H2 H 0.7426 1.0676 0.9918 0.025 Uiso 1 1 calc R . .
N3 N 0.67452(5) 0.89062(18) 0.87640(10) 0.0226(4) Uani 1 1 d . . .
H3 H 0.6891 0.9510 0.8674 0.027 Uiso 1 1 calc R . .
N4 N 0.77157(5) 0.70584(18) 0.75003(10) 0.0232(4) Uani 1 1 d . . .
H4 H 0.7825 0.7305 0.7976 0.028 Uiso 1 1 calc R . .
N5 N 0.77802(6) 0.53743(17) 0.58476(10) 0.0225(4) Uani 1 1 d . . .
H5 H 0.7820 0.6083 0.5637 0.027 Uiso 1 1 calc R . .
N6 N 0.70066(6) 0.45947(18) 0.54983(10) 0.0247(4) Uani 1 1 d . . .
H6A H 0.7113 0.5251 0.5773 0.030 Uiso 1 1 calc R . .
C1 C 0.84798(7) 1.1021(2) 0.80130(13) 0.0269(5) Uani 1 1 d . . .
C2 C 0.85840(8) 1.2403(2) 0.79105(15) 0.0331(6) Uani 1 1 d . . .
H2A H 0.8757 1.2723 0.8397 0.050 Uiso 1 1 calc R . .
H2B H 0.8346 1.2908 0.7756 0.050 Uiso 1 1 calc R . .
H2C H 0.8715 1.2455 0.7513 0.050 Uiso 1 1 calc R . .
C3 C 0.88568(8) 1.0210(2) 0.83042(15) 0.0340(6) Uani 1 1 d . . .
H3A H 0.8786 0.9339 0.8374 0.051 Uiso 1 1 calc R . .
H3B H 0.9021 1.0545 0.8795 0.051 Uiso 1 1 calc R . .
H3C H 0.9000 1.0238 0.7925 0.051 Uiso 1 1 calc R . .
C4 C 0.81934(8) 1.0500(3) 0.72635(13) 0.0330(6) Uani 1 1 d . . .
H4A H 0.7953 1.0992 0.7130 0.050 Uiso 1 1 calc R . .
H4B H 0.8135 0.9620 0.7339 0.050 Uiso 1 1 calc R . .
H4C H 0.8311 1.0558 0.6846 0.050 Uiso 1 1 calc R . .
C5 C 0.81786(6) 1.0065(2) 0.89545(12) 0.0215(4) Uani 1 1 d . . .
C6 C 0.80599(6) 0.9283(2) 1.01402(12) 0.0205(4) Uani 1 1 d . . .
H6 H 0.8183 0.8525 0.9990 0.025 Uiso 1 1 calc R . .
C7 C 0.82662(7) 0.9507(2) 1.10095(13) 0.0263(5) Uani 1 1 d . . .
H7A H 0.8198 0.8808 1.1303 0.032 Uiso 1 1 calc R . .
H7B H 0.8163 1.0290 1.1166 0.032 Uiso 1 1 calc R . .
C8 C 0.87206(7) 0.9611(3) 1.12408(14) 0.0321(5) Uani 1 1 d . . .
H8 H 0.8789 1.0424 1.1038 0.039 Uiso 1 1 calc R . .
C9 C 0.89102(9) 0.8537(3) 1.0918(2) 0.0589(9) Uani 1 1 d . . .
H9A H 0.8816 0.8556 1.0355 0.088 Uiso 1 1 calc R . .
H9B H 0.8842 0.7731 1.1102 0.088 Uiso 1 1 calc R . .
H9C H 0.9193 0.8641 1.1091 0.088 Uiso 1 1 calc R . .
C10 C 0.88839(8) 0.9639(3) 1.21438(15) 0.0453(7) Uani 1 1 d . . .
H10A H 0.9165 0.9794 1.2299 0.068 Uiso 1 1 calc R . .
H10B H 0.8833 0.8829 1.2351 0.068 Uiso 1 1 calc R . .
H10C H 0.8755 1.0309 1.2344 0.068 Uiso 1 1 calc R . .
C11 C 0.76268(6) 0.8940(2) 1.00319(11) 0.0219(5) Uani 1 1 d . . .
C12 C 0.69841(7) 0.9628(2) 1.01228(13) 0.0229(5) Uani 1 1 d . . .
C13 C 0.70354(8) 0.9109(2) 1.09491(12) 0.0311(5) Uani 1 1 d . . .
H13A H 0.7177 0.9724 1.1330 0.047 Uiso 1 1 calc R . .
H13B H 0.7182 0.8320 1.1020 0.047 Uiso 1 1 calc R . .
H13C H 0.6779 0.8958 1.1014 0.047 Uiso 1 1 calc R . .
C14 C 0.67419(8) 1.0871(2) 1.00044(15) 0.0310(5) Uani 1 1 d . . .
H14A H 0.6734 1.1248 0.9510 0.047 Uiso 1 1 calc R . .
H14B H 0.6863 1.1460 1.0420 0.047 Uiso 1 1 calc R . .
H14C H 0.6477 1.0684 1.0009 0.047 Uiso 1 1 calc R . .
C15 C 0.67509(6) 0.8663(2) 0.95017(12) 0.0203(4) Uani 1 1 d . . .
C16 C 0.64933(7) 0.8158(2) 0.81045(13) 0.0269(5) Uani 1 1 d . . .
H16 H 0.6393 0.7418 0.8324 0.032 Uiso 1 1 calc R . .
C17 C 0.61304(7) 0.8975(3) 0.76461(14) 0.0364(6) Uani 1 1 d . . .
H17A H 0.6020 0.9397 0.8016 0.044 Uiso 1 1 calc R . .
H17B H 0.6218 0.9634 0.7352 0.044 Uiso 1 1 calc R . .
C18 C 0.58157(8) 0.8188(3) 0.70946(15) 0.0419(7) Uani 1 1 d . . .
C19 C 0.58054(9) 0.7981(4) 0.63147(16) 0.0555(9) Uani 1 1 d . . .
H19 H 0.5991 0.8380 0.6120 0.067 Uiso 1 1 calc R . .
C20 C 0.55235(10) 0.7194(4) 0.58344(18) 0.0729(12) Uani 1 1 d . . .
H20 H 0.5518 0.7086 0.5315 0.088 Uiso 1 1 calc R . .
C21 C 0.52479(9) 0.6560(4) 0.61054(19) 0.0662(11) Uani 1 1 d . . .
H21 H 0.5065 0.6003 0.5781 0.079 Uiso 1 1 calc R . .
C22 C 0.52490(8) 0.6772(4) 0.68707(18) 0.0630(10) Uani 1 1 d . . .
H22 H 0.5059 0.6379 0.7058 0.076 Uiso 1 1 calc R . .
C23 C 0.55312(8) 0.7564(3) 0.73589(17) 0.0459(7) Uani 1 1 d . . .
H23 H 0.5531 0.7682 0.7874 0.055 Uiso 1 1 calc R . .
C24 C 0.67267(7) 0.7659(2) 0.75956(13) 0.0249(5) Uani 1 1 d . . .
H24 H 0.6583 0.7392 0.7094 0.030 Uiso 1 1 calc R . .
C25 C 0.71171(7) 0.7559(2) 0.77868(12) 0.0223(5) Uani 1 1 d . . .
H25 H 0.7269 0.7801 0.8288 0.027 Uiso 1 1 calc R . .
C26 C 0.73206(7) 0.7073(2) 0.72291(12) 0.0231(5) Uani 1 1 d . . .
C27 C 0.79765(6) 0.6649(2) 0.70418(12) 0.0214(4) Uani 1 1 d . . .
H27 H 0.7981 0.7304 0.6652 0.026 Uiso 1 1 calc R . .
C28 C 0.83936(7) 0.6472(2) 0.76121(13) 0.0251(5) Uani 1 1 d . . .
H28A H 0.8386 0.5782 0.7971 0.030 Uiso 1 1 calc R . .
H28B H 0.8467 0.7249 0.7920 0.030 Uiso 1 1 calc R . .
C29 C 0.87189(7) 0.6170(3) 0.72293(14) 0.0316(5) Uani 1 1 d . . .
H29 H 0.8638 0.5413 0.6894 0.038 Uiso 1 1 calc R . .
C30 C 0.90996(8) 0.5855(3) 0.78785(16) 0.0440(7) Uani 1 1 d . . .
H30A H 0.9054 0.5137 0.8176 0.066 Uiso 1 1 calc R . .
H30B H 0.9179 0.6584 0.8218 0.066 Uiso 1 1 calc R . .
H30C H 0.9305 0.5648 0.7650 0.066 Uiso 1 1 calc R . .
C31 C 0.87854(8) 0.7282(3) 0.67259(16) 0.0441(7) Uani 1 1 d . . .
H31A H 0.9012 0.7103 0.6553 0.066 Uiso 1 1 calc R . .
H31B H 0.8831 0.8057 0.7031 0.066 Uiso 1 1 calc R . .
H31C H 0.8555 0.7385 0.6278 0.066 Uiso 1 1 calc R . .
C32 C 0.78310(6) 0.5376(2) 0.66321(11) 0.0198(4) Uani 1 1 d . . .
C33 C 0.76627(7) 0.4251(2) 0.53331(12) 0.0228(5) Uani 1 1 d . . .
C34 C 0.76846(9) 0.4694(2) 0.45236(12) 0.0340(6) Uani 1 1 d . . .
H34A H 0.7948 0.4986 0.4572 0.051 Uiso 1 1 calc R . .
H34B H 0.7500 0.5382 0.4334 0.051 Uiso 1 1 calc R . .
H34C H 0.7619 0.3991 0.4161 0.051 Uiso 1 1 calc R . .
C35 C 0.79533(8) 0.3136(2) 0.56209(14) 0.0316(5) Uani 1 1 d . . .
H35A H 0.7927 0.2811 0.6106 0.047 Uiso 1 1 calc R . .
H35B H 0.8220 0.3433 0.5702 0.047 Uiso 1 1 calc R . .
H35C H 0.7895 0.2466 0.5235 0.047 Uiso 1 1 calc R . .
C36 C 0.72397(7) 0.3824(2) 0.52205(12) 0.0241(5) Uani 1 1 d . . .
C37 C 0.65853(7) 0.4375(2) 0.53577(13) 0.0294(5) Uani 1 1 d . . .
H37 H 0.6506 0.3620 0.5021 0.035 Uiso 1 1 calc R . .
C38 C 0.64842(8) 0.4143(2) 0.61285(14) 0.0332(6) Uani 1 1 d . . .
H38A H 0.6559 0.4892 0.6462 0.040 Uiso 1 1 calc R . .
H38B H 0.6200 0.4028 0.6010 0.040 Uiso 1 1 calc R . .
C39 C 0.66942(7) 0.2977(2) 0.65674(14) 0.0293(5) Uani 1 1 d . . .
C40 C 0.65529(8) 0.1734(3) 0.63188(14) 0.0344(6) Uani 1 1 d . . .
H40 H 0.6319 0.1629 0.5910 0.041 Uiso 1 1 calc R . .
C41 C 0.67636(9) 0.0673(3) 0.66850(15) 0.0386(6) Uani 1 1 d . . .
H41 H 0.6672 -0.0145 0.6518 0.046 Uiso 1 1 calc R . .
C42 C 0.71084(9) 0.0822(3) 0.72958(15) 0.0379(6) Uani 1 1 d . . .
H42 H 0.7248 0.0104 0.7540 0.045 Uiso 1 1 calc R . .
C43 C 0.72456(8) 0.2021(3) 0.75442(16) 0.0391(6) Uani 1 1 d . . .
H43 H 0.7479 0.2116 0.7955 0.047 Uiso 1 1 calc R . .
C44 C 0.70368(8) 0.3107(2) 0.71832(15) 0.0351(6) Uani 1 1 d . . .
H44 H 0.7130 0.3920 0.7360 0.042 Uiso 1 1 calc R . .
C45 C 0.63602(8) 0.5521(2) 0.49375(14) 0.0327(6) Uani 1 1 d . . .
H45 H 0.6405 0.6309 0.5193 0.039 Uiso 1 1 calc R . .
C46 C 0.61010(8) 0.5476(3) 0.42233(15) 0.0344(6) Uani 1 1 d . . .
H46 H 0.6051 0.4678 0.3981 0.041 Uiso 1 1 calc R . .
C47 C 0.58874(8) 0.6585(3) 0.37846(16) 0.0382(6) Uani 1 1 d . . .
C48 C 0.57275(11) 0.8773(3) 0.3808(2) 0.0612(9) Uani 1 1 d . . .
H48A H 0.5443 0.8633 0.3613 0.073 Uiso 1 1 calc R . .
H48B H 0.5825 0.8978 0.3370 0.073 Uiso 1 1 calc R . .
C49 C 0.5825(2) 0.9842(4) 0.4415(3) 0.116(2) Uani 1 1 d . . .
H49A H 0.6107 0.9979 0.4591 0.174 Uiso 1 1 calc R . .
H49B H 0.5736 0.9606 0.4853 0.174 Uiso 1 1 calc R . .
H49C H 0.5694 1.0617 0.4183 0.174 Uiso 1 1 calc R . .
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
C5 O1 C1 120.93(17) . .
C47 O9 C48 114.6(2) . .
C5 N1 C6 119.32(18) . .
C11 N2 C12 119.95(18) . .
C15 N3 C16 121.05(19) . .
C26 N4 C27 124.42(17) . .
C32 N5 C33 124.85(18) . .
C36 N6 C37 123.43(19) . .
O1 C1 C2 102.18(17) . .
O1 C1 C4 111.43(19) . .
C2 C1 C4 110.9(2) . .
O1 C1 C3 108.90(18) . .
C2 C1 C3 110.4(2) . .
C4 C1 C3 112.5(2) . .
O2 C5 O1 125.3(2) . .
O2 C5 N1 123.8(2) . .
O1 C5 N1 110.86(18) . .
N1 C6 C7 113.10(18) . .
N1 C6 C11 114.43(17) . .
C7 C6 C11 108.59(18) . .
C6 C7 C8 115.2(2) . .
C9 C8 C7 113.2(2) . .
C9 C8 C10 110.2(2) . .
C7 C8 C10 108.3(2) . .
O3 C11 N2 121.3(2) . .
O3 C11 C6 120.18(19) . .
N2 C11 C6 118.40(19) . .
N2 C12 C13 111.34(19) . .
N2 C12 C14 108.49(17) . .
C13 C12 C14 109.30(19) . .
N2 C12 C15 110.01(17) . .
C13 C12 C15 110.27(18) . .
C14 C12 C15 107.33(18) . .
O4 C15 N3 122.9(2) . .
O4 C15 C12 121.18(19) . .
N3 C15 C12 115.62(19) . .
N3 C16 C24 111.18(19) . .
N3 C16 C17 109.7(2) . .
C24 C16 C17 112.97(19) . .
C18 C17 C16 112.3(2) . .
C23 C18 C19 117.4(3) . .
C23 C18 C17 120.3(2) . .
C19 C18 C17 122.2(3) . .
C20 C19 C18 120.7(3) . .
C19 C20 C21 121.5(3) . .
C20 C21 C22 118.6(3) . .
C23 C22 C21 120.3(3) . .
C22 C23 C18 121.4(3) . .
C25 C24 C16 126.5(2) . .
C24 C25 C26 122.22(19) . .
O5 C26 N4 122.6(2) . .
O5 C26 C25 122.1(2) . .
N4 C26 C25 115.26(18) . .
N4 C27 C32 110.03(18) . .
N4 C27 C28 107.71(17) . .
C32 C27 C28 109.41(18) . .
C27 C28 C29 115.34(19) . .
C30 C29 C31 110.8(2) . .
C30 C29 C28 108.2(2) . .
C31 C29 C28 112.0(2) . .
O6 C32 N5 124.21(19) . .
O6 C32 C27 121.04(18) . .
N5 C32 C27 114.61(18) . .
N5 C33 C36 113.55(18) . .
N5 C33 C35 111.09(18) . .
C36 C33 C35 110.83(19) . .
N5 C33 C34 105.26(18) . .
C36 C33 C34 106.88(18) . .
C35 C33 C34 108.9(2) . .
O7 C36 N6 122.0(2) . .
O7 C36 C33 120.2(2) . .
N6 C36 C33 117.63(19) . .
N6 C37 C45 108.8(2) . .
N6 C37 C38 111.82(18) . .
C45 C37 C38 109.9(2) . .
C39 C38 C37 112.3(2) . .
C44 C39 C40 119.0(2) . .
C44 C39 C38 120.8(2) . .
C40 C39 C38 120.2(2) . .
C41 C40 C39 119.8(2) . .
C42 C41 C40 120.4(2) . .
C43 C42 C41 120.2(3) . .
C42 C43 C44 120.3(2) . .
C39 C44 C43 120.3(2) . .
C46 C45 C37 124.0(2) . .
C45 C46 C47 125.3(2) . .
O8 C47 O9 123.7(3) . .
O8 C47 C46 123.3(3) . .
O9 C47 C46 113.0(2) . .
O9 C48 C49 104.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.338(3) .
O1 C1 1.486(3) .
O2 C5 1.224(3) .
O3 C11 1.237(3) .
O4 C15 1.237(3) .
O5 C26 1.243(3) .
O6 C32 1.221(3) .
O7 C36 1.242(3) .
O8 C47 1.196(3) .
O9 C47 1.345(4) .
O9 C48 1.452(4) .
N1 C5 1.352(3) .
N1 C6 1.454(3) .
N2 C11 1.353(3) .
N2 C12 1.458(3) .
N3 C15 1.337(3) .
N3 C16 1.469(3) .
N4 C26 1.333(3) .
N4 C27 1.470(3) .
N5 C32 1.359(3) .
N5 C33 1.470(3) .
N6 C36 1.349(3) .
N6 C37 1.452(3) .
C1 C2 1.513(3) .
C1 C4 1.516(3) .
C1 C3 1.531(3) .
C6 C7 1.522(3) .
C6 C11 1.527(3) .
C7 C8 1.537(3) .
C8 C9 1.507(4) .
C8 C10 1.542(3) .
C12 C13 1.531(3) .
C12 C14 1.533(3) .
C12 C15 1.540(3) .
C16 C24 1.494(3) .
C16 C17 1.552(3) .
C17 C18 1.491(4) .
C18 C23 1.395(4) .
C18 C19 1.400(4) .
C19 C20 1.374(5) .
C20 C21 1.380(5) .
C21 C22 1.385(5) .
C22 C23 1.383(4) .
C24 C25 1.322(3) .
C25 C26 1.483(3) .
C27 C32 1.528(3) .
C27 C28 1.530(3) .
C28 C29 1.538(3) .
C29 C30 1.524(4) .
C29 C31 1.529(4) .
C33 C36 1.514(3) .
C33 C35 1.535(3) .
C33 C34 1.543(3) .
C37 C45 1.505(3) .
C37 C38 1.543(4) .
C38 C39 1.514(3) .
C39 C44 1.376(4) .
C39 C40 1.412(4) .
C40 C41 1.384(4) .
C41 C42 1.378(4) .
C42 C43 1.367(4) .
C43 C44 1.398(4) .
C45 C46 1.329(3) .
C46 C47 1.472(4) .
C48 C49 1.521(6) .
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 -0.105 -0.004 850 105 ' '
2 0.500 0.066 1.031 850 105 ' '
3 0.350 0.166 0.196 8 0 ' '
4 0.650 0.166 0.804 8 0 ' '
5 0.150 0.666 0.804 8 0 ' '
6 0.850 0.666 0.196 8 0 ' '
