#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:45:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133264.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_4133264
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, C4 H8 O2'
_chemical_formula_sum            'C70 H74 N2 O12'
_chemical_formula_weight         1135.31
_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             2017-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                91.892(2)
_cell_angle_beta                 90.473(2)
_cell_angle_gamma                103.736(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8886(6)
_cell_length_b                   12.0858(6)
_cell_length_c                   12.2579(6)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      62.32
_cell_measurement_theta_min      3.61
_cell_volume                     1709.72(15)
_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      150.0
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0298
_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       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13831
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        56.915
_diffrn_reflns_theta_max         56.915
_diffrn_reflns_theta_min         3.608
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.8653. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0489
_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)+(0.0623P)²+0.7833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3787
_reflns_number_total             4534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09157_si_010.cif
_cod_data_source_block           p-1_a
_cod_database_code               4133264
_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
 C35-C34 = C36-C37
 1.53 with sigma of 0.02
 O6-C34 = O7-C35 = O6-C36 = O7-C36
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C34 \\sim C35 \\sim C37 \\sim C36 \\sim O7: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5) O5A(0.5) O5B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) O6(0.5) O7(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B),
  C35(H35A,H35B)
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),
 N004(H004)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
;
_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
C1 C 0.05027(19) 0.09169(18) 0.65314(18) 0.0398(5) Uani 1 1 d . . . . .
H1 H -0.0120 0.0198 0.6556 0.048 Uiso 1 1 calc R . . . .
C2 C 0.01518(19) 0.18041(17) 0.72614(18) 0.0387(5) Uani 1 1 d . . . . .
H2A H 0.0096 0.1560 0.8026 0.046 Uiso 1 1 calc R . . . .
H2B H -0.0611 0.1914 0.7025 0.046 Uiso 1 1 calc R . . . .
C3 C 0.10812(18) 0.29117(17) 0.71715(17) 0.0346(5) Uani 1 1 d . . . . .
H3 H 0.0910 0.3524 0.7666 0.042 Uiso 1 1 calc R . . . .
C4 C 0.09049(18) 0.23862(17) 0.52011(17) 0.0349(5) Uani 1 1 d . . . . .
C5 C 0.09878(19) 0.25929(18) 0.40865(18) 0.0387(5) Uani 1 1 d . . . . .
H5 H 0.0846 0.1971 0.3569 0.046 Uiso 1 1 calc R . . . .
C6 C 0.12717(18) 0.36831(17) 0.37368(18) 0.0377(5) Uani 1 1 d . . . . .
H6 H 0.1367 0.3815 0.2980 0.045 Uiso 1 1 calc R . . . .
C7 C 0.14258(17) 0.46189(17) 0.44950(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.16899(17) 0.57590(17) 0.41372(17) 0.0331(5) Uani 1 1 d . . . . .
C9 C 0.17816(18) 0.66521(17) 0.48891(17) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.15933(18) 0.64396(18) 0.59969(18) 0.0383(5) Uani 1 1 d . . . . .
H10 H 0.1628 0.7057 0.6506 0.046 Uiso 1 1 calc R . . . .
C11 C 0.13610(18) 0.53502(17) 0.63503(17) 0.0349(5) Uani 1 1 d . . . . .
H11 H 0.1236 0.5227 0.7106 0.042 Uiso 1 1 calc R . . . .
C12 C 0.13006(17) 0.44006(16) 0.56296(17) 0.0320(5) Uani 1 1 d . . . . .
C13 C 0.10895(17) 0.32491(17) 0.59827(17) 0.0327(5) Uani 1 1 d . . . . .
C14 C 0.2396(2) 0.86878(17) 0.52188(19) 0.0429(6) Uani 1 1 d . . . . .
H14A H 0.3017 0.8578 0.5717 0.051 Uiso 1 1 calc R . . . .
H14B H 0.1734 0.8793 0.5662 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2833(2) 0.97109(18) 0.45315(19) 0.0431(6) Uani 1 1 d . . . . .
H15A H 0.2183 0.9837 0.4081 0.052 Uiso 1 1 calc R . . . .
H15B H 0.3105 1.0392 0.5021 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3806(2) 0.9589(2) 0.3790(2) 0.0541(7) Uani 1 1 d . . . . .
H16A H 0.3521 0.8932 0.3275 0.065 Uiso 1 1 calc R . . . .
H16B H 0.4439 0.9421 0.4236 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4290(3) 1.0634(2) 0.3143(3) 0.0767(9) Uani 1 1 d . . . . .
H17A H 0.3666 1.0820 0.2712 0.115 Uiso 1 1 calc GR . . . .
H17B H 0.4887 1.0484 0.2653 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.4629 1.1277 0.3645 0.115 Uiso 1 1 calc GR . . . .
C18 C 0.19287(19) 0.59912(17) 0.29513(18) 0.0377(5) Uani 1 1 d . . . . .
H18A H 0.1329 0.5469 0.2492 0.045 Uiso 0.5 1 calc R . P . .
H18B H 0.1889 0.6782 0.2808 0.045 Uiso 0.5 1 calc R . P . .
C19 C 0.3512(2) 0.60355(19) 0.16525(19) 0.0433(6) Uani 1 1 d . . . . .
H19A H 0.3556 0.6834 0.1462 0.052 Uiso 0.5 1 calc R . P . .
H19B H 0.3015 0.5530 0.1097 0.052 Uiso 0.5 1 calc R . P . .
C20 C 0.24127(19) 0.16014(18) 0.72717(17) 0.0368(5) Uani 1 1 d . . . . .
C21 C 0.22505(18) 0.26777(17) 0.74671(16) 0.0345(5) Uani 1 1 d . . . . .
C22 C 0.32132(18) 0.35403(17) 0.78975(16) 0.0340(5) Uani 1 1 d . . . . .
C23 C 0.31137(19) 0.46373(18) 0.82486(18) 0.0406(5) Uani 1 1 d . . . . .
H23 H 0.2372 0.4804 0.8230 0.049 Uiso 1 1 calc R . . . .
C24 C 0.4041(2) 0.54650(19) 0.86131(19) 0.0443(6) Uani 1 1 d . . . . .
H24 H 0.3936 0.6189 0.8851 0.053 Uiso 1 1 calc R . . . .
C25 C 0.5150(2) 0.52534(18) 0.86386(18) 0.0421(6) Uani 1 1 d . . . . .
C26 C 0.52982(18) 0.41802(18) 0.83623(17) 0.0381(5) Uani 1 1 d . . . . .
C27 C 0.43269(18) 0.33001(18) 0.80128(16) 0.0356(5) Uani 1 1 d . . . . .
C28 C 0.44301(19) 0.21733(18) 0.77635(17) 0.0398(5) Uani 1 1 d . . . . .
H28 H 0.5163 0.1995 0.7832 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3492(2) 0.13453(19) 0.74276(18) 0.0415(5) Uani 1 1 d . . . . .
H29 H 0.3568 0.0587 0.7298 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6016(2) 0.72101(19) 0.9161(2) 0.0528(6) Uani 1 1 d . . . . .
H30A H 0.5451 0.7212 0.9749 0.063 Uiso 1 1 calc R . . . .
H30B H 0.5737 0.7521 0.8501 0.063 Uiso 1 1 calc R . . . .
C31 C 0.7187(3) 0.7928(2) 0.9512(2) 0.0720(9) Uani 1 1 d . . . . .
H31A H 0.7109 0.8704 0.9722 0.086 Uiso 1 1 calc R . . . .
H31B H 0.7455 0.7599 1.0166 0.086 Uiso 1 1 calc R . . . .
C32 C 0.8069(3) 0.8014(3) 0.8664(2) 0.0713(8) Uani 1 1 d . . . . .
H32A H 0.7786 0.8312 0.7999 0.086 Uiso 1 1 calc R . . . .
H32B H 0.8171 0.7241 0.8477 0.086 Uiso 1 1 calc R . . . .
C33 C 0.9253(3) 0.8790(3) 0.9008(3) 0.0937(11) Uani 1 1 d . . . . .
H33A H 0.9799 0.8810 0.8411 0.140 Uiso 1 1 calc GR . . . .
H33B H 0.9548 0.8491 0.9657 0.140 Uiso 1 1 calc GR . . . .
H33C H 0.9163 0.9563 0.9176 0.140 Uiso 1 1 calc GR . . . .
N004 N 0.30178(15) 0.58411(15) 0.26706(14) 0.0372(4) Uani 1 1 d . . . . .
H004 H 0.3424 0.5605 0.3179 0.045 Uiso 1 1 calc R . . . .
O1 O 0.06273(13) 0.12370(11) 0.54269(12) 0.0422(4) Uani 1 1 d . . . . .
O2 O 0.15479(13) 0.06767(12) 0.69002(13) 0.0440(4) Uani 1 1 d . . . . .
O3 O 0.20408(13) 0.77262(11) 0.44786(12) 0.0436(4) Uani 1 1 d . . . . .
O4 O 0.61308(14) 0.60654(13) 0.89299(14) 0.0550(5) Uani 1 1 d . . . . .
O5A O 0.1302(3) 0.6189(3) 0.2295(2) 0.0484(8) Uani 0.5 1 d . . P . .
O5B O 0.3123(3) 0.6580(3) 0.1027(3) 0.0597(9) Uani 0.5 1 d . . P . .
C34 C 0.5006(10) 0.6527(9) 0.4990(9) 0.096(2) Uani 0.5 1 d D U P A -1
H34A H 0.5454 0.7081 0.4484 0.115 Uiso 0.5 1 calc R . P A -1
H34B H 0.4380 0.6848 0.5301 0.115 Uiso 0.5 1 calc R . P A -1
C35 C 0.5719(9) 0.6322(8) 0.5813(8) 0.096(2) Uani 0.5 1 d D U P A -1
H35A H 0.5465 0.6562 0.6532 0.115 Uiso 0.5 1 calc R . P A -1
H35B H 0.6528 0.6744 0.5701 0.115 Uiso 0.5 1 calc R . P A -1
C36 C 0.4615(6) 0.4801(8) 0.5231(6) 0.104(2) Uani 0.5 1 d D U P A -1
H36 H 0.3965 0.4774 0.5750 0.125 Uiso 0.5 1 calc R . P A -1
C37 C 0.4553(11) 0.3562(9) 0.4710(10) 0.116(4) Uani 0.5 1 d D U P A -1
H37A H 0.3978 0.3400 0.4112 0.174 Uiso 0.5 1 calc GR . P A -1
H37B H 0.4328 0.2994 0.5270 0.174 Uiso 0.5 1 calc GR . P A -1
H37C H 0.5313 0.3530 0.4427 0.174 Uiso 0.5 1 calc GR . P A -1
O6 O 0.4520(7) 0.5459(6) 0.4416(6) 0.0860(19) Uani 0.5 1 d D U P A -1
O7 O 0.5629(7) 0.5117(5) 0.5763(6) 0.0821(18) Uani 0.5 1 d D U 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
C2 C1 H1 107.8 . .
O1 C1 H1 107.8 . .
O1 C1 C2 112.70(17) . .
O2 C1 H1 107.8 . .
O2 C1 C2 111.56(18) . .
O2 C1 O1 108.87(17) . .
C1 C2 H2A 110.3 . .
C1 C2 H2B 110.3 . .
C1 C2 C3 107.22(17) . .
H2A C2 H2B 108.5 . .
C3 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
C2 C3 H3 110.7 . .
C13 C3 C2 107.13(17) . .
C13 C3 H3 110.7 . .
C13 C3 C21 109.20(16) . .
C21 C3 C2 108.26(17) . .
C21 C3 H3 110.7 . .
C13 C4 C5 122.33(19) . .
C13 C4 O1 124.11(19) . .
O1 C4 C5 113.55(17) . .
C4 C5 H5 119.8 . .
C6 C5 C4 120.38(19) . .
C6 C5 H5 119.8 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.4(2) . .
C7 C6 H6 119.8 . .
C6 C7 C8 120.94(19) . .
C6 C7 C12 118.81(18) . .
C8 C7 C12 120.25(18) . .
C7 C8 C18 120.07(18) . .
C9 C8 C7 119.70(19) . .
C9 C8 C18 120.15(18) . .
C8 C9 C10 120.27(19) . .
O3 C9 C8 116.13(19) . .
O3 C9 C10 123.59(18) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.42(19) . .
C11 C10 H10 119.8 . .
C10 C11 H11 118.9 . .
C10 C11 C12 122.2(2) . .
C12 C11 H11 118.9 . .
C7 C12 C13 119.62(18) . .
C11 C12 C7 117.02(18) . .
C11 C12 C13 123.33(19) . .
C4 C13 C3 117.12(18) . .
C4 C13 C12 118.11(19) . .
C12 C13 C3 124.76(18) . .
H14A C14 H14B 108.6 . .
C15 C14 H14A 110.4 . .
C15 C14 H14B 110.4 . .
O3 C14 H14A 110.4 . .
O3 C14 H14B 110.4 . .
O3 C14 C15 106.67(18) . .
C14 C15 H15A 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C16 C15 C14 113.53(19) . .
C16 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C15 C16 H16A 108.8 . .
C15 C16 H16B 108.8 . .
C15 C16 C17 113.8(2) . .
H16A C16 H16B 107.7 . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C8 C18 H18A 109.4 . .
C8 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
N004 C18 C8 111.04(18) . .
N004 C18 H18A 109.4 . .
N004 C18 H18B 109.4 . .
H19A C19 H19B 108.0 . .
C26 C19 H19A 109.4 2_666 .
C26 C19 H19B 109.4 2_666 .
N004 C19 H19A 109.4 . .
N004 C19 H19B 109.4 . .
N004 C19 C26 111.26(18) . 2_666
C21 C20 C29 122.1(2) . .
C21 C20 O2 124.09(19) . .
O2 C20 C29 113.83(18) . .
C20 C21 C3 118.72(18) . .
C20 C21 C22 117.92(19) . .
C22 C21 C3 123.30(18) . .
C23 C22 C21 122.88(19) . .
C23 C22 C27 116.89(19) . .
C27 C22 C21 120.20(19) . .
C22 C23 H23 118.8 . .
C24 C23 C22 122.4(2) . .
C24 C23 H23 118.8 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.3(2) . .
C25 C24 H24 119.8 . .
C26 C25 C24 120.1(2) . .
O4 C25 C24 123.5(2) . .
O4 C25 C26 116.4(2) . .
C25 C26 C19 120.2(2) . 2_666
C25 C26 C27 119.8(2) . .
C27 C26 C19 119.9(2) . 2_666
C26 C27 C22 120.08(19) . .
C28 C27 C22 118.19(19) . .
C28 C27 C26 121.7(2) . .
C27 C28 H28 119.6 . .
C29 C28 C27 120.8(2) . .
C29 C28 H28 119.6 . .
C20 C29 H29 119.7 . .
C28 C29 C20 120.5(2) . .
C28 C29 H29 119.7 . .
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 108.1(2) . .
C30 C31 H31A 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C32 C31 C30 113.6(2) . .
C32 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C31 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C31 C32 C33 113.5(2) . .
H32A C32 H32B 107.7 . .
C33 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
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 . .
C18 N004 H004 117.5 . .
C19 N004 C18 125.06(17) . .
C19 N004 H004 117.5 . .
C4 O1 C1 118.89(15) . .
C20 O2 C1 116.59(16) . .
C9 O3 C14 118.82(17) . .
C25 O4 C30 117.81(19) . .
H34A C34 H34B 108.5 . .
C35 C34 H34A 110.2 . .
C35 C34 H34B 110.2 . .
C35 C34 O6 107.7(9) . .
O6 C34 H34A 110.2 . .
O6 C34 H34B 110.2 . .
C34 C35 H35A 110.5 . .
C34 C35 H35B 110.5 . .
C34 C35 O7 106.1(9) . .
H35A C35 H35B 108.7 . .
O7 C35 H35A 110.5 . .
O7 C35 H35B 110.5 . .
C37 C36 H36 110.1 . .
O6 C36 H36 110.1 . .
O6 C36 C37 106.7(7) . .
O6 C36 O7 113.4(7) . .
O7 C36 H36 110.1 . .
O7 C36 C37 106.3(7) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 O6 C34 96.5(7) . .
C36 O7 C35 97.9(6) . .
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 1.510(3) .
C1 O1 1.420(3) .
C1 O2 1.415(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.528(3) .
C3 H3 1.0000 .
C3 C13 1.526(3) .
C3 C21 1.526(3) .
C4 C5 1.397(3) .
C4 C13 1.370(3) .
C4 O1 1.387(2) .
C5 H5 0.9500 .
C5 C6 1.365(3) .
C6 H6 0.9500 .
C6 C7 1.416(3) .
C7 C8 1.423(3) .
C7 C12 1.427(3) .
C8 C9 1.380(3) .
C8 C18 1.506(3) .
C9 C10 1.400(3) .
C9 O3 1.374(2) .
C10 H10 0.9500 .
C10 C11 1.365(3) .
C11 H11 0.9500 .
C11 C12 1.413(3) .
C12 C13 1.436(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.510(3) .
C14 O3 1.429(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.508(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.511(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 N004 1.394(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C26 1.499(3) 2_666
C19 N004 1.387(3) .
C20 C21 1.373(3) .
C20 C29 1.402(3) .
C20 O2 1.388(3) .
C21 C22 1.436(3) .
C22 C23 1.412(3) .
C22 C27 1.428(3) .
C23 H23 0.9500 .
C23 C24 1.362(3) .
C24 H24 0.9500 .
C24 C25 1.401(3) .
C25 C26 1.381(3) .
C25 O4 1.370(3) .
C26 C19 1.499(3) 2_666
C26 C27 1.424(3) .
C27 C28 1.420(3) .
C28 H28 0.9500 .
C28 C29 1.360(3) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.506(4) .
C30 O4 1.441(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.471(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.542(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N004 H004 0.8800 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.379(9) .
C34 O6 1.441(11) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 O7 1.433(10) .
C36 H36 1.0000 .
C36 C37 1.594(12) .
C36 O6 1.317(10) .
C36 O7 1.334(10) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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 -0.733 -0.233 1.000 375.0 103.3
