#------------------------------------------------------------------------------
#$Date: 2022-04-09 01:00:39 +0300 (Sat, 09 Apr 2022) $
#$Revision: 274435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129951.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_7129951
loop_
_publ_author_name
'Pierri, Giovanni'
'Schettini, Rosaria'
'Summa, Francesco F.'
'De Riccardis, Francesco'
'Monaco, Guglielmo'
'Izzo, Irene'
'Tedesco, Consiglia'
_publ_section_title
;
 Right- and left-handed PPI helices in cyclic dodecapeptoids.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc00682k
_journal_year                    2022
_chemical_formula_moiety         'C60 H92 N12 O20, 0.556(H2 O), 2[C3H8O]'
_chemical_formula_sum            'C66 H109.11 N12 O22.56'
_chemical_formula_weight         1431.72
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-25 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.2750(10)
_cell_angle_beta                 108.615(2)
_cell_angle_gamma                99.629(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5603(5)
_cell_length_b                   13.0290(5)
_cell_length_c                   14.4868(6)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      72.92
_cell_measurement_theta_min      3.66
_cell_volume                     1917.90(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.920
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23947
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.310
_diffrn_reflns_theta_min         3.658
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.5893.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: isopropyl alcohol'
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0047(11)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0521
_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)+(0.0804P)²+0.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5414
_reflns_number_total             7207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00682k2.cif
_cod_data_source_block           res55_a4__28_squeeze_h_water
_cod_database_code               7129951
_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_max   0.947
_shelx_estimated_absorpt_t_min   0.656
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.02
 H1WA-H1WB
 1.34 with sigma of 0.04
3. Others
 Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=FVAR(1)
 Sof(O7B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(O7A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,
 H11B), C13(H13A,H13B), C16(H16A,H16B), C16(H16C,H16D), C17A(H17A,H17B),
 C17B(H17C,H17D), C19A(H19A,H19B), C19A(H19C,H19D), C20A(H20A,H20B), C20B(H20C,
 H20D), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B),
 C29(H29A,H29B)
4.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C21(H21A,H21B,H21C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C)
4.c :
 C15(H15), C24(H24)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 65 electrons were 
found in a volume of 321Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H8O] per Formula Unit 
which account for 68 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.52969(14) 0.27114(12) 0.73014(11) 0.0704(4) Uani 1 1 d . . . . .
O2 O 0.37812(15) 0.11949(14) 0.90439(13) 0.0800(5) Uani 1 1 d . . . . .
O3 O -0.03080(17) 0.02649(11) 0.82114(14) 0.0859(5) Uani 1 1 d . . . . .
O4 O -0.06940(17) 0.19553(11) 0.63552(11) 0.0797(4) Uani 1 1 d . . . . .
O5 O 0.18136(12) 0.43881(9) 0.84966(10) 0.0556(3) Uani 1 1 d . . . . .
O6 O 0.19472(12) 0.49689(11) 1.07314(10) 0.0612(3) Uani 1 1 d . . . . .
O7A O 0.2200(5) 0.1430(4) 0.5243(3) 0.0877(14) Uani 0.510(7) 1 d . . P A 1
O7B O 0.1426(4) 0.1119(4) 0.5496(3) 0.0806(15) Uani 0.490(7) 1 d . . P A 2
O8 O 0.18156(19) 0.23169(15) 1.14036(13) 0.0908(5) Uani 1 1 d . . . . .
O9 O 0.1316(2) 0.40880(18) 0.51901(14) 0.1037(6) Uani 1 1 d . . . . .
O10 O 0.12634(18) 0.73073(13) 0.79541(12) 0.0857(5) Uani 1 1 d . . . . .
N1 N 0.59173(13) 0.46624(11) 0.88066(11) 0.0514(3) Uani 1 1 d . . . . .
N2 N 0.34801(14) 0.19756(12) 0.74453(12) 0.0543(4) Uani 1 1 d . . . . .
N3 N 0.21090(16) 0.16330(13) 0.93594(13) 0.0613(4) Uani 1 1 d . . . . .
N4 N -0.11782(15) 0.16377(13) 0.79574(12) 0.0608(4) Uani 1 1 d . . . . .
N5 N -0.04276(15) 0.38010(12) 0.68705(11) 0.0576(4) Uani 1 1 d . . . . .
N6 N 0.16574(13) 0.60412(11) 0.93158(11) 0.0493(3) Uani 1 1 d . . . . .
C1 C 0.47446(16) 0.38615(14) 0.85803(14) 0.0497(4) Uani 1 1 d . . . . .
H1A H 0.404041 0.417688 0.837685 0.060 Uiso 1 1 calc R U . . .
H1B H 0.477300 0.369492 0.920019 0.060 Uiso 1 1 calc R U . . .
C2 C 0.45238(16) 0.27904(14) 0.77131(14) 0.0511(4) Uani 1 1 d . . . . .
C3 C 0.25906(16) 0.20627(14) 0.79541(14) 0.0532(4) Uani 1 1 d . . . . .
H3A H 0.173899 0.166633 0.745070 0.064 Uiso 1 1 calc R U . . .
H3B H 0.261543 0.283443 0.822436 0.064 Uiso 1 1 calc R U . . .
C4 C 0.28843(18) 0.15949(15) 0.88392(15) 0.0559(4) Uani 1 1 d . . . . .
C5 C 0.10475(17) 0.21114(14) 0.91035(15) 0.0542(4) Uani 1 1 d . . . . .
H5A H 0.123463 0.265760 0.879006 0.065 Uiso 1 1 calc R U . . .
H5B H 0.094867 0.248794 0.973550 0.065 Uiso 1 1 calc R U . . .
C6 C -0.01909(19) 0.12476(15) 0.83657(15) 0.0576(4) Uani 1 1 d . . . . .
C7 C -0.10252(18) 0.27418(15) 0.79013(14) 0.0550(4) Uani 1 1 d . . . . .
H7A H -0.036079 0.326309 0.853510 0.066 Uiso 1 1 calc R U . . .
H7B H -0.180851 0.294798 0.783495 0.066 Uiso 1 1 calc R U . . .
C8 C -0.06811(17) 0.28000(15) 0.69746(14) 0.0563(4) Uani 1 1 d . . . . .
C9 C -0.01289(17) 0.48170(14) 0.77145(14) 0.0549(4) Uani 1 1 d . . . . .
H9A H -0.075261 0.475574 0.802778 0.066 Uiso 1 1 calc R U . . .
H9B H -0.017572 0.542343 0.744632 0.066 Uiso 1 1 calc R U . . .
C10 C 0.11986(16) 0.50707(13) 0.85405(13) 0.0467(4) Uani 1 1 d . . . . .
C11 C 0.29125(17) 0.62450(14) 1.00864(14) 0.0526(4) Uani 1 1 d . . . . .
H11A H 0.319106 0.700339 1.055429 0.063 Uiso 1 1 calc R U . . .
H11B H 0.350522 0.614951 0.974555 0.063 Uiso 1 1 calc R U . . .
C12 C 0.29217(16) 0.54654(13) 1.07028(12) 0.0471(4) Uani 1 1 d . . . . .
C13 C 0.5860(2) 0.53468(17) 0.81492(17) 0.0636(5) Uani 1 1 d . . . . .
H13A H 0.668968 0.585799 0.837865 0.076 Uiso 1 1 calc R U . . .
H13B H 0.564276 0.487679 0.744230 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4929(2) 0.59708(18) 0.81732(18) 0.0696(5) Uani 1 1 d . . . . .
C15 C 0.4158(3) 0.6454(2) 0.8154(2) 0.0975(8) Uani 1 1 d . . . . .
H15 H 0.354651 0.683833 0.813907 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3246(2) 0.09101(16) 0.66535(17) 0.0684(5) Uani 1 1 d . . . . .
H16A H 0.273604 0.033114 0.677898 0.082 Uiso 0.510(7) 1 calc R U P A 1
H16B H 0.404956 0.074810 0.671089 0.082 Uiso 0.510(7) 1 calc R U P A 1
H16C H 0.321738 0.032844 0.695476 0.082 Uiso 0.490(7) 1 calc R U P A 2
H16D H 0.393585 0.093387 0.640916 0.082 Uiso 0.490(7) 1 calc R U P A 2
C17A C 0.2552(7) 0.0902(8) 0.5538(6) 0.0775(17) Uani 0.510(7) 1 d . . P A 1
H17A H 0.312888 0.072550 0.519908 0.093 Uiso 0.510(7) 1 calc R U P A 1
H17B H 0.184080 0.024311 0.523908 0.093 Uiso 0.510(7) 1 calc R U P A 1
C17B C 0.2024(10) 0.0657(4) 0.5765(5) 0.0742(16) Uani 0.490(7) 1 d . . P A 2
H17C H 0.220518 0.030264 0.516848 0.089 Uiso 0.490(7) 1 calc R U P A 2
H17D H 0.146724 0.006864 0.584287 0.089 Uiso 0.490(7) 1 calc R U P A 2
C18A C 0.094(2) 0.1187(18) 0.4332(13) 0.128(5) Uani 0.510(7) 1 d . . P A 1
H18A H 0.026932 0.123353 0.458669 0.192 Uiso 0.510(7) 1 calc R U P A 1
H18B H 0.074585 0.045694 0.385051 0.192 Uiso 0.510(7) 1 calc R U P A 1
H18C H 0.100763 0.171930 0.398926 0.192 Uiso 0.510(7) 1 calc R U P A 1
C18B C 0.077(2) 0.1122(14) 0.4555(12) 0.116(5) Uani 0.490(7) 1 d . . P A 2
H18D H 0.002990 0.136691 0.456013 0.174 Uiso 0.490(7) 1 calc R U P A 2
H18E H 0.050860 0.038808 0.406319 0.174 Uiso 0.490(7) 1 calc R U P A 2
H18F H 0.128913 0.161480 0.436467 0.174 Uiso 0.490(7) 1 calc R U P A 2
C19A C 0.2222(3) 0.1041(2) 1.0109(2) 0.0961(9) Uani 1 1 d . . . . .
H19A H 0.141367 0.049404 0.986816 0.115 Uiso 0.586(11) 1 calc R U P B 1
H19B H 0.284375 0.063634 1.005872 0.115 Uiso 0.586(11) 1 calc R U P B 1
H19C H 0.190279 0.025502 0.971766 0.115 Uiso 0.414(11) 1 calc R U P B 2
H19D H 0.311869 0.118675 1.051044 0.115 Uiso 0.414(11) 1 calc R U P B 2
C20A C 0.2547(7) 0.1602(4) 1.1160(4) 0.0706(16) Uani 0.586(11) 1 d . . P B 1
H20A H 0.342935 0.203135 1.145226 0.085 Uiso 0.586(11) 1 calc R U P B 1
H20B H 0.248295 0.105678 1.149982 0.085 Uiso 0.586(11) 1 calc R U P B 1
C20B C 0.1645(11) 0.1258(5) 1.0775(6) 0.077(3) Uani 0.414(11) 1 d . . P B 2
H20C H 0.187855 0.083191 1.122871 0.092 Uiso 0.414(11) 1 calc R U P B 2
H20D H 0.074002 0.095147 1.037419 0.092 Uiso 0.414(11) 1 calc R U P B 2
C21 C 0.2027(3) 0.2640(3) 1.2438(2) 0.1123(10) Uani 1 1 d . . . . .
H21A H 0.286835 0.312635 1.282985 0.168 Uiso 1 1 calc R U . . .
H21B H 0.194231 0.200026 1.264701 0.168 Uiso 1 1 calc R U . . .
H21C H 0.141824 0.302014 1.255981 0.168 Uiso 1 1 calc R U . . .
C22 C -0.2410(2) 0.08255(19) 0.72858(18) 0.0762(6) Uani 1 1 d . . . . .
H22A H -0.282039 0.105951 0.671128 0.091 Uiso 1 1 calc R U . . .
H22B H -0.227301 0.011432 0.700461 0.091 Uiso 1 1 calc R U . . .
C23 C -0.3233(2) 0.07074(16) 0.78481(17) 0.0662(5) Uani 1 1 d . . . . .
C24 C -0.3911(3) 0.0624(2) 0.8290(2) 0.0936(8) Uani 1 1 d . . . . .
H24 H -0.445065 0.055810 0.864187 0.112 Uiso 1 1 calc R U . . .
C25 C -0.0159(2) 0.38807(18) 0.59668(16) 0.0708(6) Uani 1 1 d . . . . .
H25A H -0.042692 0.449623 0.579422 0.085 Uiso 1 1 calc R U . . .
H25B H -0.065897 0.321102 0.538307 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1201(3) 0.4038(2) 0.61204(18) 0.0821(7) Uani 1 1 d . . . . .
H26A H 0.171572 0.471806 0.668650 0.099 Uiso 1 1 calc R U . . .
H26B H 0.148616 0.342613 0.628623 0.099 Uiso 1 1 calc R U . . .
C27 C 0.2568(4) 0.4221(4) 0.5251(3) 0.1475(16) Uani 1 1 d . . . . .
H27A H 0.288060 0.364465 0.545478 0.221 Uiso 1 1 calc R U . . .
H27B H 0.308902 0.492776 0.575357 0.221 Uiso 1 1 calc R U . . .
H27C H 0.259265 0.418269 0.458706 0.221 Uiso 1 1 calc R U . . .
C28 C 0.10187(19) 0.69198(14) 0.93971(14) 0.0559(4) Uani 1 1 d . . . . .
H28A H 0.114703 0.726140 1.011646 0.067 Uiso 1 1 calc R U . . .
H28B H 0.011389 0.659632 0.900656 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1489(2) 0.77974(16) 0.90034(17) 0.0686(5) Uani 1 1 d . . . . .
H29A H 0.104955 0.836697 0.908539 0.082 Uiso 1 1 calc R U . . .
H29B H 0.239049 0.813880 0.939634 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1536(4) 0.8093(3) 0.7483(3) 0.1229(11) Uani 1 1 d . . . . .
H30A H 0.136577 0.771630 0.676807 0.184 Uiso 1 1 calc R U . . .
H30B H 0.241439 0.850583 0.783189 0.184 Uiso 1 1 calc R U . . .
H30C H 0.101353 0.858940 0.752965 0.184 Uiso 1 1 calc R U . . .
O1W O 0.4486(7) 0.9283(6) 0.9391(6) 0.099(3) Uiso 0.278(6) 1 d D . P C -1
H1WA H 0.477(11) 0.958(9) 0.901(7) 0.148 Uiso 0.278(6) 1 d D U P C -1
H1WB H 0.493(14) 0.974(9) 1.000(4) 0.148 Uiso 0.278(6) 1 d D U P C -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
C17A O7A C18A 127.6(10) . . ?
C17B O7B C18B 133.6(9) . . ?
C21 O8 C20A 111.4(3) . . ?
C21 O8 C20B 126.0(3) . . ?
C27 O9 C26 112.1(2) . . ?
C29 O10 C30 112.8(2) . . ?
C1 N1 C13 116.42(14) . . ?
C12 N1 C1 122.20(14) 2_667 . ?
C12 N1 C13 116.93(14) 2_667 . ?
C2 N2 C3 122.83(14) . . ?
C2 N2 C16 119.94(15) . . ?
C3 N2 C16 117.09(15) . . ?
C4 N3 C5 121.66(15) . . ?
C4 N3 C19A 119.18(16) . . ?
C5 N3 C19A 118.61(17) . . ?
C6 N4 C7 123.32(15) . . ?
C6 N4 C22 117.65(17) . . ?
C7 N4 C22 116.74(17) . . ?
C8 N5 C9 122.20(15) . . ?
C8 N5 C25 118.57(16) . . ?
C9 N5 C25 117.73(16) . . ?
C10 N6 C11 116.62(13) . . ?
C10 N6 C28 124.58(14) . . ?
C11 N6 C28 118.68(14) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.62(14) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
O1 C2 N2 123.11(16) . . ?
O1 C2 C1 119.55(16) . . ?
N2 C2 C1 117.34(15) . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.24(14) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O2 C4 N3 122.51(18) . . ?
O2 C4 C3 120.59(17) . . ?
N3 C4 C3 116.89(15) . . ?
N3 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
N3 C5 C6 112.53(15) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
O3 C6 N4 122.04(19) . . ?
O3 C6 C5 121.52(18) . . ?
N4 C6 C5 116.23(15) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 C8 110.79(15) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
O4 C8 N5 123.27(18) . . ?
O4 C8 C7 119.70(17) . . ?
N5 C8 C7 116.97(15) . . ?
N5 C9 H9A 109.3 . . ?
N5 C9 H9B 109.3 . . ?
N5 C9 C10 111.64(14) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
O5 C10 N6 121.14(15) . . ?
O5 C10 C9 120.50(15) . . ?
N6 C10 C9 118.35(14) . . ?
N6 C11 H11A 109.3 . . ?
N6 C11 H11B 109.3 . . ?
N6 C11 C12 111.52(14) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O6 C12 N1 122.71(15) . 2_667 ?
O6 C12 C11 121.79(15) . . ?
N1 C12 C11 115.47(14) 2_667 . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 N1 112.17(17) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 177.6(3) . . ?
C14 C15 H15 180.0 . . ?
N2 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
N2 C16 H16C 109.5 . . ?
N2 C16 H16D 109.5 . . ?
N2 C16 C17A 112.5(3) . . ?
N2 C16 C17B 110.8(3) . . ?
H16A C16 H16B 107.8 . . ?
H16C C16 H16D 108.1 . . ?
C17A C16 H16A 109.1 . . ?
C17A C16 H16B 109.1 . . ?
C17B C16 H16C 109.5 . . ?
C17B C16 H16D 109.5 . . ?
O7A C17A C16 134.9(5) . . ?
O7A C17A H17A 103.5 . . ?
O7A C17A H17B 103.5 . . ?
C16 C17A H17A 103.5 . . ?
C16 C17A H17B 103.5 . . ?
H17A C17A H17B 105.3 . . ?
O7B C17B C16 134.8(5) . . ?
O7B C17B H17C 103.5 . . ?
O7B C17B H17D 103.5 . . ?
C16 C17B H17C 103.5 . . ?
C16 C17B H17D 103.5 . . ?
H17C C17B H17D 105.3 . . ?
O7A C18A H18A 109.5 . . ?
O7A C18A H18B 109.5 . . ?
O7A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O7B C18B H18D 109.5 . . ?
O7B C18B H18E 109.5 . . ?
O7B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N3 C19A H19A 106.9 . . ?
N3 C19A H19B 106.9 . . ?
N3 C19A H19C 107.5 . . ?
N3 C19A H19D 107.5 . . ?
H19A C19A H19B 106.7 . . ?
H19C C19A H19D 107.0 . . ?
C20A C19A N3 121.6(3) . . ?
C20A C19A H19A 106.9 . . ?
C20A C19A H19B 106.9 . . ?
C20B C19A N3 119.1(3) . . ?
C20B C19A H19C 107.5 . . ?
C20B C19A H19D 107.5 . . ?
O8 C20A H20A 108.2 . . ?
O8 C20A H20B 108.2 . . ?
C19A C20A O8 116.2(4) . . ?
C19A C20A H20A 108.2 . . ?
C19A C20A H20B 108.2 . . ?
H20A C20A H20B 107.4 . . ?
O8 C20B H20C 106.7 . . ?
O8 C20B H20D 106.7 . . ?
C19A C20B O8 122.6(6) . . ?
C19A C20B H20C 106.7 . . ?
C19A C20B H20D 106.7 . . ?
H20C C20B H20D 106.6 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 N4 111.52(18) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C24 C23 C22 178.6(3) . . ?
C23 C24 H24 180.0 . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
N5 C25 C26 113.86(17) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O9 C26 C25 107.7(2) . . ?
O9 C26 H26A 110.2 . . ?
O9 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.0 . . ?
N6 C28 H28B 109.0 . . ?
N6 C28 C29 113.00(16) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
O10 C29 C28 108.85(16) . . ?
O10 C29 H29A 109.9 . . ?
O10 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H1WA O1W H1WB 102(5) . . ?
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 1.226(2) . ?
O2 C4 1.225(2) . ?
O3 C6 1.216(2) . ?
O4 C8 1.217(2) . ?
O5 C10 1.2292(19) . ?
O6 C12 1.221(2) . ?
O7A C17A 0.980(8) . ?
O7A C18A 1.54(2) . ?
O7B C17B 1.041(8) . ?
O7B C18B 1.335(19) . ?
O8 C20A 1.410(5) . ?
O8 C20B 1.380(7) . ?
O8 C21 1.371(3) . ?
O9 C26 1.413(3) . ?
O9 C27 1.400(4) . ?
O10 C29 1.402(3) . ?
O10 C30 1.418(3) . ?
N1 C1 1.448(2) . ?
N1 C12 1.365(2) 2_667 ?
N1 C13 1.461(2) . ?
N2 C2 1.338(2) . ?
N2 C3 1.447(2) . ?
N2 C16 1.467(2) . ?
N3 C4 1.342(2) . ?
N3 C5 1.456(2) . ?
N3 C19A 1.474(3) . ?
N4 C6 1.354(3) . ?
N4 C7 1.447(2) . ?
N4 C22 1.471(3) . ?
N5 C8 1.347(2) . ?
N5 C9 1.446(2) . ?
N5 C25 1.463(3) . ?
N6 C10 1.338(2) . ?
N6 C11 1.450(2) . ?
N6 C28 1.462(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.531(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.528(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.533(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.532(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.457(3) . ?
C14 C15 1.172(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17A 1.554(10) . ?
C16 C17B 1.490(9) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.397(5) . ?
C19A C20B 1.337(7) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.451(3) . ?
C23 C24 1.168(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.486(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.504(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.86(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 -0.9(2) . . . . ?
N1 C1 C2 N2 178.78(15) . . . . ?
N2 C3 C4 O2 -0.6(3) . . . . ?
N2 C3 C4 N3 -179.76(15) . . . . ?
N2 C16 C17A O7A -3.5(16) . . . . ?
N2 C16 C17B O7B 17.6(14) . . . . ?
N3 C5 C6 O3 15.4(3) . . . . ?
N3 C5 C6 N4 -169.69(15) . . . . ?
N3 C19A C20A O8 52.2(7) . . . . ?
N3 C19A C20B O8 -52.8(11) . . . . ?
N4 C7 C8 O4 7.0(2) . . . . ?
N4 C7 C8 N5 -175.70(16) . . . . ?
N5 C9 C10 O5 -7.9(2) . . . . ?
N5 C9 C10 N6 173.28(15) . . . . ?
N5 C25 C26 O9 179.35(18) . . . . ?
N6 C11 C12 O6 -18.7(2) . . . . ?
N6 C11 C12 N1 159.53(14) . . . 2_667 ?
N6 C28 C29 O10 60.6(2) . . . . ?
C1 N1 C13 C14 57.8(2) . . . . ?
C2 N2 C3 C4 -93.3(2) . . . . ?
C2 N2 C16 C17A -86.2(5) . . . . ?
C2 N2 C16 C17B -120.5(4) . . . . ?
C3 N2 C2 O1 178.19(17) . . . . ?
C3 N2 C2 C1 -1.5(2) . . . . ?
C3 N2 C16 C17A 97.9(4) . . . . ?
C3 N2 C16 C17B 63.6(4) . . . . ?
C4 N3 C5 C6 94.7(2) . . . . ?
C4 N3 C19A C20A 118.0(4) . . . . ?
C4 N3 C19A C20B 166.4(6) . . . . ?
C5 N3 C4 O2 -179.96(18) . . . . ?
C5 N3 C4 C3 -0.8(3) . . . . ?
C5 N3 C19A C20A -70.3(5) . . . . ?
C5 N3 C19A C20B -22.0(7) . . . . ?
C6 N4 C7 C8 80.5(2) . . . . ?
C6 N4 C22 C23 98.1(2) . . . . ?
C7 N4 C6 O3 -163.97(18) . . . . ?
C7 N4 C6 C5 21.1(3) . . . . ?
C7 N4 C22 C23 -98.5(2) . . . . ?
C8 N5 C9 C10 72.3(2) . . . . ?
C8 N5 C25 C26 -87.9(2) . . . . ?
C9 N5 C8 O4 -165.41(19) . . . . ?
C9 N5 C8 C7 17.4(3) . . . . ?
C9 N5 C25 C26 78.4(2) . . . . ?
C10 N6 C11 C12 -66.5(2) . . . . ?
C10 N6 C28 C29 -96.9(2) . . . . ?
C11 N6 C10 O5 0.7(2) . . . . ?
C11 N6 C10 C9 179.46(15) . . . . ?
C11 N6 C28 C29 79.0(2) . . . . ?
C12 N1 C1 C2 -71.7(2) 2_667 . . . ?
C12 N1 C13 C14 -145.28(17) 2_667 . . . ?
C13 N1 C1 C2 83.87(18) . . . . ?
C16 N2 C2 O1 2.6(3) . . . . ?
C16 N2 C2 C1 -177.14(16) . . . . ?
C16 N2 C3 C4 82.5(2) . . . . ?
C18A O7A C17A C16 -138.3(11) . . . . ?
C18B O7B C17B C16 139.5(15) . . . . ?
C19A N3 C4 O2 -8.6(3) . . . . ?
C19A N3 C4 C3 170.5(2) . . . . ?
C19A N3 C5 C6 -76.7(2) . . . . ?
C21 O8 C20A C19A 167.2(4) . . . . ?
C21 O8 C20B C19A -134.9(6) . . . . ?
C22 N4 C6 O3 -1.7(3) . . . . ?
C22 N4 C6 C5 -176.68(17) . . . . ?
C22 N4 C7 C8 -81.9(2) . . . . ?
C25 N5 C8 O4 0.3(3) . . . . ?
C25 N5 C8 C7 -176.91(16) . . . . ?
C25 N5 C9 C10 -93.45(19) . . . . ?
C27 O9 C26 C25 -179.2(3) . . . . ?
C28 N6 C10 O5 176.64(16) . . . . ?
C28 N6 C10 C9 -4.5(2) . . . . ?
C28 N6 C11 C12 117.27(16) . . . . ?
C30 O10 C29 C28 172.9(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.921 0.500 320.6 65.0 '2 C3H8O'
