#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:46:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133268.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_4133268
loop_
_publ_author_name
'Yao, Huan'
'Ke, Hua'
'Zhang, Xiaobin'
'Pan, San-Jiang'
'Li, Ming-Shuang'
'Yang, Liu-Pan'
'Schreckenbach, Georg'
'Jiang, Wei'
_publ_section_title
;
 Molecular Recognition of Hydrophilic Molecules in Water by Combining the
 Hydrophobic Effect with Hydrogen Bonding.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13466
_journal_page_last               13477
_journal_paper_doi               10.1021/jacs.8b09157
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C66 H66 N2 O10, C3 H6 O3'
_chemical_formula_sum            'C69 H72 N2 O13'
_chemical_formula_weight         1137.28
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                112.660(3)
_cell_angle_beta                 111.734(3)
_cell_angle_gamma                96.511(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6154(5)
_cell_length_b                   12.7648(5)
_cell_length_c                   13.8417(6)
_cell_measurement_reflns_used    5424
_cell_measurement_temperature    160.0
_cell_measurement_theta_max      59.07
_cell_measurement_theta_min      3.88
_cell_volume                     1678.92(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13923
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        57.893
_diffrn_reflns_theta_max         57.893
_diffrn_reflns_theta_min         3.878
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0823 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.8850. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1113
_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)+(0.1700P)²+3.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3219
_reflns_number_total             4606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09157_si_006.cif
_cod_data_source_block           p-1_a
_cod_original_cell_volume        1678.91(13)
_cod_database_code               4133268
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C35
 1.15 with sigma of 0.02
 C35-O6
 1.38 with sigma of 0.02
 O6-C34
 1.38 with sigma of 0.02
 C35-O8
 1.38 with sigma of 0.02
 O8-C36
 1.38 with sigma of 0.02
 C35-C36
 2.54 with sigma of 0.04
 C35-C34
 2.54 with sigma of 0.04
 O8-O6
 2.7 with sigma of 0.04
 O7-O8
 2.54 with sigma of 0.04
 O7-O6
 2.54 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C34)
Uanis(C36) = Uanis(C35)
Uanis(C36) = Uanis(C19)
Uanis(O7) = Uanis(C35)
Uanis(C17) = Uanis(C16)
Uanis(O6) = Uanis(O7)
Uanis(O6) = Uanis(C35)
Uanis(O8) = Uanis(C36)
Uanis(C35) = Uanis(O8)
Uanis(O7) = Uanis(O8)
Uanis(O6) = Uanis(O8)
Uanis(C34) = Uanis(O8)
4. Others
 Sof(O5B)=1-FVAR(1)
 Sof(O5A)=FVAR(1)
 Fixed Sof: H14A(0.5) H14B(0.5) H15A(0.5) H15B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C35(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O6(0.5)
 O7(0.5) O8(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C11(H11), C23(H23), C24(H24), C28(H28), C29(H29),
 N1(H1A)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6347(4) 0.1563(4) 0.0847(3) 0.0762(14) Uani 1 1 d . . . .
H1 H 0.6284 0.1053 0.0060 0.091 Uiso 1 1 calc R . . .
C2 C 0.7305(4) 0.1278(4) 0.1740(3) 0.0682(13) Uani 1 1 d . . . .
H2A H 0.7027 0.0419 0.1507 0.082 Uiso 1 1 calc R . . .
H2B H 0.8181 0.1485 0.1794 0.082 Uiso 1 1 calc R . . .
C3 C 0.7324(3) 0.2005(3) 0.2901(3) 0.0561(12) Uani 1 1 d . . . .
H3 H 0.7978 0.1893 0.3538 0.067 Uiso 1 1 calc R . . .
C4 C 0.4939(4) 0.1313(3) 0.1715(3) 0.0581(12) Uani 1 1 d . . . .
C5 C 0.3648(3) 0.1021(4) 0.1511(3) 0.0603(13) Uani 1 1 d . . . .
H5 H 0.2967 0.0817 0.0764 0.072 Uiso 1 1 calc R . . .
C6 C 0.3365(3) 0.1030(3) 0.2383(3) 0.0519(11) Uani 1 1 d . . . .
H6 H 0.2487 0.0881 0.2254 0.062 Uiso 1 1 calc R . . .
C7 C 0.4361(3) 0.1259(3) 0.3483(3) 0.0444(10) Uani 1 1 d . . . .
C8 C 0.4090(3) 0.1283(3) 0.4408(3) 0.0440(10) Uani 1 1 d . . . .
C9 C 0.5068(3) 0.1466(3) 0.5441(3) 0.0532(11) Uani 1 1 d . . . .
C10 C 0.6331(4) 0.1566(3) 0.5563(3) 0.0607(12) Uani 1 1 d . . . .
H10 H 0.6997 0.1630 0.6257 0.073 Uiso 1 1 calc R . . .
C11 C 0.6613(3) 0.1574(3) 0.4702(3) 0.0527(11) Uani 1 1 d . . . .
H11 H 0.7480 0.1643 0.4808 0.063 Uiso 1 1 calc R . . .
C12 C 0.5664(3) 0.1482(3) 0.3645(3) 0.0424(10) Uani 1 1 d . . . .
C13 C 0.5960(3) 0.1594(3) 0.2759(3) 0.0489(11) Uani 1 1 d . . . .
C14 C 0.2726(3) 0.1154(3) 0.4258(3) 0.0509(10) Uani 1 1 d . . . .
H14A H 0.2116 0.0474 0.3488 0.061 Uiso 0.5 1 calc R P . .
H14B H 0.2645 0.0993 0.4879 0.061 Uiso 0.5 1 calc R P . .
C15 C 0.1168(3) 0.2328(3) 0.4111(3) 0.0534(11) Uani 1 1 d . . . .
H15A H 0.0894 0.2162 0.4648 0.064 Uiso 0.5 1 calc R P . .
H15B H 0.0537 0.1749 0.3295 0.064 Uiso 0.5 1 calc R P . .
C16 C 0.5725(6) 0.1870(5) 0.7446(4) 0.1083(16) Uani 1 1 d . . . .
H16A H 0.6165 0.1247 0.7429 0.130 Uiso 1 1 calc R . . .
H16B H 0.6379 0.2623 0.7725 0.130 Uiso 1 1 calc R . . .
C17 C 0.5134(6) 0.2023(5) 0.8206(4) 0.1083(16) Uani 1 1 d . . . .
H17A H 0.5753 0.2076 0.8955 0.130 Uiso 1 1 calc R . . .
H17B H 0.4361 0.1331 0.7839 0.130 Uiso 1 1 calc R . . .
C18 C 0.4731(9) 0.3170(8) 0.8438(7) 0.273(4) Uani 1 1 d . . . .
H18A H 0.4172 0.3171 0.7698 0.328 Uiso 1 1 calc R . . .
H18B H 0.5496 0.3887 0.8913 0.328 Uiso 1 1 calc R . . .
C19 C 0.3869(7) 0.3075(7) 0.9221(8) 0.175(2) Uani 1 1 d . . . .
H19A H 0.4429 0.3013 0.9915 0.263 Uiso 1 1 calc GR . . .
H19B H 0.3105 0.2370 0.8719 0.263 Uiso 1 1 calc GR . . .
H19C H 0.3590 0.3789 0.9467 0.263 Uiso 1 1 calc GR . . .
C20 C 0.7272(4) 0.3598(4) 0.2274(3) 0.0600(12) Uani 1 1 d . . . .
C21 C 0.7627(3) 0.3320(3) 0.3177(3) 0.0464(10) Uani 1 1 d . . . .
C22 C 0.8194(3) 0.4280(3) 0.4335(3) 0.0466(10) Uani 1 1 d . . . .
C23 C 0.8688(3) 0.4096(3) 0.5345(3) 0.0497(10) Uani 1 1 d . . . .
H23 H 0.8670 0.3314 0.5246 0.060 Uiso 1 1 calc R . . .
C24 C 0.9184(3) 0.5011(3) 0.6445(3) 0.0528(11) Uani 1 1 d . . . .
H24 H 0.9508 0.4857 0.7100 0.063 Uiso 1 1 calc R . . .
C25 C 0.9227(3) 0.6176(3) 0.6634(3) 0.0513(10) Uani 1 1 d . . . .
C26 C 0.8819(3) 0.6417(3) 0.5702(3) 0.0485(10) Uani 1 1 d . . . .
C27 C 0.8298(3) 0.5472(3) 0.4522(3) 0.0464(10) Uani 1 1 d . . . .
C28 C 0.7877(4) 0.5691(3) 0.3543(3) 0.0586(12) Uani 1 1 d . . . .
H28 H 0.7923 0.6480 0.3655 0.070 Uiso 1 1 calc R . . .
C29 C 0.7407(4) 0.4788(4) 0.2449(4) 0.0669(13) Uani 1 1 d . . . .
H29 H 0.7168 0.4947 0.1796 0.080 Uiso 1 1 calc R . . .
C30 C 1.0177(5) 0.6870(4) 0.8727(3) 0.0760(14) Uani 1 1 d . . . .
H30A H 1.0980 0.6644 0.8794 0.091 Uiso 1 1 calc R . . .
H30B H 0.9533 0.6204 0.8619 0.091 Uiso 1 1 calc R . . .
C31 C 1.0468(4) 0.7993(4) 0.9834(4) 0.0790(16) Uani 1 1 d . . . .
H31A H 1.1019 0.7910 1.0527 0.095 Uiso 1 1 calc R . . .
H31B H 1.0972 0.8679 0.9843 0.095 Uiso 1 1 calc R . . .
C32 C 0.9327(4) 0.8244(4) 0.9938(4) 0.0759(13) Uani 1 1 d . . . .
H32A H 0.8814 0.7547 0.9908 0.091 Uiso 1 1 calc R . . .
H32B H 0.8787 0.8340 0.9250 0.091 Uiso 1 1 calc R . . .
C33 C 0.9585(5) 0.9332(4) 1.1034(4) 0.0797(16) Uani 1 1 d . . . .
H33A H 1.0130 0.9256 1.1724 0.120 Uiso 1 1 calc GR . . .
H33B H 0.8759 0.9409 1.1045 0.120 Uiso 1 1 calc GR . . .
H33C H 1.0032 1.0038 1.1046 0.120 Uiso 1 1 calc GR . . .
N1 N 0.2414(3) 0.2203(2) 0.4327(3) 0.0549(9) Uani 1 1 d . . . .
H1A H 0.3033 0.2817 0.4515 0.066 Uiso 1 1 calc R . . .
O1 O 0.5085(3) 0.1327(3) 0.0772(2) 0.0722(9) Uani 1 1 d . . . .
O2 O 0.4725(3) 0.1528(3) 0.6301(2) 0.0739(9) Uani 1 1 d . . . .
O3 O 0.6745(3) 0.2764(3) 0.1099(2) 0.0772(10) Uani 1 1 d . . . .
O4 O 0.9665(2) 0.7114(2) 0.7730(2) 0.0643(8) Uani 1 1 d . . . .
O5A O 0.1945(5) 0.0295(4) 0.3941(5) 0.0563(17) Uani 0.453(5) 1 d . P A 1
O5B O 0.0363(5) 0.1631(4) 0.4005(5) 0.081(2) Uani 0.547(5) 1 d . P A 2
C34 C 0.5806(14) 0.5792(12) 0.6738(9) 0.175(2) Uani 0.5 1 d D P B -1
H34A H 0.6246 0.5212 0.6865 0.263 Uiso 0.5 1 calc GR P B -1
H34B H 0.4897 0.5517 0.6567 0.263 Uiso 0.5 1 calc GR P B -1
H34C H 0.6238 0.6563 0.7445 0.263 Uiso 0.5 1 calc GR P B -1
C35 C 0.4911(16) 0.4953(10) 0.4675(8) 0.175(2) Uani 0.5 1 d D P B -1
C36 C 0.4247(14) 0.4492(12) 0.2620(10) 0.175(2) Uani 0.5 1 d D P B -1
H36A H 0.4291 0.3691 0.2496 0.263 Uiso 0.5 1 calc GR P B -1
H36B H 0.4625 0.4736 0.2186 0.263 Uiso 0.5 1 calc GR P B -1
H36C H 0.3338 0.4490 0.2340 0.263 Uiso 0.5 1 calc GR P B -1
O6 O 0.5857(9) 0.5907(8) 0.5815(8) 0.175(2) Uani 0.5 1 d D P B -1
O7 O 0.4379(9) 0.4167(7) 0.4774(9) 0.175(2) Uani 0.5 1 d D P B -1
O8 O 0.4940(9) 0.5289(8) 0.3816(7) 0.175(2) Uani 0.5 1 d D P B -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
C2 C1 H1 108.1 . .
O1 C1 H1 108.1 . .
O1 C1 C2 112.5(4) . .
O3 C1 H1 108.1 . .
O3 C1 C2 112.6(3) . .
O3 C1 O1 107.3(4) . .
C1 C2 H2A 110.3 . .
C1 C2 H2B 110.3 . .
H2A C2 H2B 108.6 . .
C3 C2 C1 107.0(4) . .
C3 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
C2 C3 H3 110.8 . .
C2 C3 C13 107.0(3) . .
C2 C3 C21 109.0(4) . .
C13 C3 H3 110.8 . .
C13 C3 C21 108.3(3) . .
C21 C3 H3 110.8 . .
C13 C4 C5 123.0(4) . .
C13 C4 O1 123.3(4) . .
O1 C4 C5 113.7(3) . .
C4 C5 H5 120.0 . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C5 C6 H6 119.5 . .
C5 C6 C7 121.0(3) . .
C7 C6 H6 119.5 . .
C6 C7 C12 117.9(4) . .
C8 C7 C6 122.0(3) . .
C8 C7 C12 120.1(3) . .
C7 C8 C14 119.2(3) . .
C9 C8 C7 120.4(3) . .
C9 C8 C14 120.4(4) . .
C8 C9 C10 119.8(4) . .
C8 C9 O2 116.2(4) . .
O2 C9 C10 124.0(3) . .
C9 C10 H10 119.7 . .
C11 C10 C9 120.5(4) . .
C11 C10 H10 119.7 . .
C10 C11 H11 118.8 . .
C10 C11 C12 122.5(4) . .
C12 C11 H11 118.8 . .
C7 C12 C13 120.2(3) . .
C11 C12 C7 116.2(4) . .
C11 C12 C13 123.6(3) . .
C4 C13 C3 117.5(4) . .
C4 C13 C12 117.3(3) . .
C12 C13 C3 125.1(3) . .
C8 C14 H14A 109.7 . .
C8 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N1 C14 C8 109.6(3) . .
N1 C14 H14A 109.7 . .
N1 C14 H14B 109.7 . .
H15A C15 H15B 108.2 . .
C26 C15 H15A 109.7 2_666 .
C26 C15 H15B 109.7 2_666 .
N1 C15 H15A 109.7 . .
N1 C15 H15B 109.7 . .
N1 C15 C26 109.9(3) . 2_666
H16A C16 H16B 108.5 . .
C17 C16 H16A 110.2 . .
C17 C16 H16B 110.2 . .
C17 C16 O2 107.6(5) . .
O2 C16 H16A 110.2 . .
O2 C16 H16B 110.2 . .
C16 C17 H17A 109.9 . .
C16 C17 H17B 109.9 . .
C16 C17 C18 109.1(7) . .
H17A C17 H17B 108.3 . .
C18 C17 H17A 109.9 . .
C18 C17 H17B 109.9 . .
C17 C18 H18A 111.6 . .
C17 C18 H18B 111.6 . .
C17 C18 C19 100.9(8) . .
H18A C18 H18B 109.4 . .
C19 C18 H18A 111.6 . .
C19 C18 H18B 111.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C29 122.6(3) . .
C21 C20 O3 124.2(4) . .
O3 C20 C29 113.2(4) . .
C20 C21 C3 119.0(3) . .
C20 C21 C22 117.4(3) . .
C22 C21 C3 123.5(4) . .
C21 C22 C23 121.9(3) . .
C21 C22 C27 120.6(4) . .
C27 C22 C23 117.5(3) . .
C22 C23 H23 119.2 . .
C24 C23 C22 121.5(4) . .
C24 C23 H23 119.2 . .
C23 C24 H24 119.4 . .
C23 C24 C25 121.3(4) . .
C25 C24 H24 119.4 . .
C26 C25 C24 119.9(3) . .
C26 C25 O4 117.2(3) . .
O4 C25 C24 122.9(4) . .
C25 C26 C15 120.6(3) . 2_666
C25 C26 C27 120.4(3) . .
C27 C26 C15 118.9(3) . 2_666
C22 C27 C26 119.2(4) . .
C28 C27 C22 118.9(3) . .
C28 C27 C26 121.9(3) . .
C27 C28 H28 119.8 . .
C29 C28 C27 120.5(4) . .
C29 C28 H28 119.8 . .
C20 C29 H29 120.0 . .
C28 C29 C20 119.9(4) . .
C28 C29 H29 120.0 . .
H30A C30 H30B 108.4 . .
C31 C30 H30A 110.1 . .
C31 C30 H30B 110.1 . .
O4 C30 H30A 110.1 . .
O4 C30 H30B 110.1 . .
O4 C30 C31 108.2(4) . .
C30 C31 H31A 108.7 . .
C30 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C32 C31 C30 114.1(3) . .
C32 C31 H31A 108.7 . .
C32 C31 H31B 108.7 . .
C31 C32 H32A 108.4 . .
C31 C32 H32B 108.4 . .
C31 C32 C33 115.3(3) . .
H32A C32 H32B 107.5 . .
C33 C32 H32A 108.4 . .
C33 C32 H32B 108.4 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C14 N1 C15 123.7(3) . .
C14 N1 H1A 118.2 . .
C15 N1 H1A 118.2 . .
C4 O1 C1 119.4(3) . .
C9 O2 C16 118.8(4) . .
C20 O3 C1 115.9(3) . .
C25 O4 C30 117.1(3) . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O6 C34 H34A 109.5 . .
O6 C34 H34B 109.5 . .
O6 C34 H34C 109.5 . .
O7 C35 O6 111.0(9) . .
O7 C35 O8 141.7(9) . .
O8 C35 O6 107.2(9) . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O8 C36 H36A 109.5 . .
O8 C36 H36B 109.5 . .
O8 C36 H36C 109.5 . .
C34 O6 C35 113.9(9) . .
C36 O8 C35 121.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 1.0000 .
C1 C2 1.523(7) .
C1 O1 1.420(5) .
C1 O3 1.412(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.504(5) .
C3 H3 1.0000 .
C3 C13 1.525(5) .
C3 C21 1.537(5) .
C4 C5 1.395(6) .
C4 C13 1.364(5) .
C4 O1 1.383(5) .
C5 H5 0.9500 .
C5 C6 1.360(6) .
C6 H6 0.9500 .
C6 C7 1.422(5) .
C7 C8 1.417(5) .
C7 C12 1.423(5) .
C8 C9 1.367(5) .
C8 C14 1.500(5) .
C9 C10 1.398(6) .
C9 O2 1.368(5) .
C10 H10 0.9500 .
C10 C11 1.350(6) .
C11 H11 0.9500 .
C11 C12 1.419(5) .
C12 C13 1.441(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 N1 1.405(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C26 1.518(5) 2_666
C15 N1 1.407(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.422(9) .
C16 O2 1.428(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.540(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.751(14) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.360(6) .
C20 C29 1.423(6) .
C20 O3 1.390(4) .
C21 C22 1.423(4) .
C22 C23 1.424(6) .
C22 C27 1.424(5) .
C23 H23 0.9500 .
C23 C24 1.358(4) .
C24 H24 0.9500 .
C24 C25 1.399(6) .
C25 C26 1.366(6) .
C25 O4 1.374(4) .
C26 C15 1.518(5) 2_666
C26 C27 1.440(4) .
C27 C28 1.409(6) .
C28 H28 0.9500 .
C28 C29 1.350(5) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.527(6) .
C30 O4 1.456(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.443(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.505(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N1 H1A 0.8800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 O6 1.363(14) .
C35 O6 1.453(11) .
C35 O7 1.198(14) .
C35 O8 1.422(13) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 O8 1.397(12) .
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
1 0.000 -0.970 -0.470 318.4 99.0
