#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:43:06 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133261.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_4133261
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 H8 O2'
_chemical_formula_sum            'C69 H74 N2 O12'
_chemical_formula_weight         1123.30
_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             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                91.122(4)
_cell_angle_beta                 92.400(3)
_cell_angle_gamma                103.052(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9576(10)
_cell_length_b                   12.1300(10)
_cell_length_c                   12.1777(10)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    160.0
_cell_measurement_theta_max      58.98
_cell_measurement_theta_min      3.63
_cell_volume                     1718.4(2)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14518
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        58.975
_diffrn_reflns_theta_max         58.975
_diffrn_reflns_theta_min         3.634
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0840 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.7956. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0577
_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)+(0.0680P)²+1.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4382
_reflns_number_total             4882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09157_si_005.cif
_cod_data_source_block           p-1
_cod_database_code               4133261
_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
 C33-O7
 1.42 with sigma of 0.02
 O8-C34
 1.42 with sigma of 0.02
 C34-O8
 1.42 with sigma of 0.02
 C35-O8
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) = Uanis(O7)
Uanis(C34) = Uanis(C33)
Uanis(O6) = Uanis(O5)
Uanis(C35) = Uanis(C34)
4. Others
 Fixed Sof: O5(0.5) O6(0.5) H5A(0.5) H5B(0.5) H6A(0.5) H6B(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) O7(0.5) O8(0.5) C33(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C27(H5A,H5B),
 C28(H6A,H6B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C7(H7), C10(H10), C11(H11), C19(H19), C20(H20), C25(H25),
 C26(H26)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C)
;
_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
O1 O 0.06560(16) 0.12523(13) 0.53787(14) 0.0411(4) Uani 1 1 d . . . .
O2 O 0.15880(15) 0.06963(14) 0.68939(15) 0.0437(5) Uani 1 1 d . . . .
O3 O 0.20458(16) 0.77086(13) 0.44289(14) 0.0427(4) Uani 1 1 d . . . .
O4 O 0.60690(15) 0.60948(14) 0.89436(15) 0.0433(5) Uani 1 1 d . . . .
O5 O 0.8715(3) 0.3925(4) 0.7827(3) 0.0532(7) Uani 0.5 1 d . P . .
O6 O 0.6962(3) 0.3716(4) 0.9073(3) 0.0532(7) Uani 0.5 1 d . P . .
N1 N 0.69092(16) 0.41048(17) 0.73160(15) 0.0348(5) Uani 1 1 d . . . .
H1 H 0.6458 0.4223 0.6762 0.042 Uiso 1 1 calc R . . .
C1 C 0.0539(2) 0.0929(2) 0.6485(2) 0.0369(6) Uani 1 1 d . . . .
H1A H -0.0068 0.0211 0.6495 0.044 Uiso 1 1 calc R . . .
C1AA C 0.2840(2) 0.9673(2) 0.4515(2) 0.0454(7) Uani 1 1 d . . . .
H1AA H 0.2206 0.9816 0.4029 0.054 Uiso 1 1 calc R . . .
H1AB H 0.3101 1.0342 0.5018 0.054 Uiso 1 1 calc R . . .
C2 C 0.0174(2) 0.1798(2) 0.7203(2) 0.0364(6) Uani 1 1 d . . . .
H2A H 0.0130 0.1553 0.7974 0.044 Uiso 1 1 calc R . . .
H2B H -0.0591 0.1902 0.6946 0.044 Uiso 1 1 calc R . . .
C3 C 0.10775(19) 0.2904(2) 0.71259(19) 0.0313(5) Uani 1 1 d . . . .
H3 H 0.0896 0.3507 0.7614 0.038 Uiso 1 1 calc R . . .
C4 C 0.10806(19) 0.32520(19) 0.59299(19) 0.0304(5) Uani 1 1 d . . . .
C5 C 0.0930(2) 0.2399(2) 0.5147(2) 0.0342(6) Uani 1 1 d . . . .
C6 C 0.1049(2) 0.2610(2) 0.4026(2) 0.0363(6) Uani 1 1 d . . . .
H6 H 0.0929 0.1996 0.3506 0.044 Uiso 1 1 calc R . . .
C7 C 0.1336(2) 0.3691(2) 0.36830(19) 0.0339(6) Uani 1 1 d . . . .
H7 H 0.1460 0.3827 0.2927 0.041 Uiso 1 1 calc R . . .
C8 C 0.14543(18) 0.46207(19) 0.44389(19) 0.0291(5) Uani 1 1 d . . . .
C9 C 0.12825(18) 0.43895(19) 0.55740(18) 0.0281(5) Uani 1 1 d . . . .
C10 C 0.13017(19) 0.53301(19) 0.62883(19) 0.0305(5) Uani 1 1 d . . . .
H10 H 0.1144 0.5200 0.7039 0.037 Uiso 1 1 calc R . . .
C11 C 0.1538(2) 0.6413(2) 0.5938(2) 0.0338(6) Uani 1 1 d . . . .
H11 H 0.1540 0.7022 0.6441 0.041 Uiso 1 1 calc R . . .
C12 C 0.17782(19) 0.66344(19) 0.48324(19) 0.0314(5) Uani 1 1 d . . . .
C13 C 0.17219(18) 0.57580(19) 0.40842(19) 0.0296(5) Uani 1 1 d . . . .
C14 C 0.2384(2) 0.8656(2) 0.5185(2) 0.0443(6) Uani 1 1 d . . . .
H14A H 0.2985 0.8530 0.5721 0.053 Uiso 1 1 calc R . . .
H14B H 0.1716 0.8766 0.5594 0.053 Uiso 1 1 calc R . . .
C15 C 0.3818(3) 0.9552(2) 0.3821(3) 0.0556(8) Uani 1 1 d . . . .
H15A H 0.3545 0.8913 0.3287 0.067 Uiso 1 1 calc R . . .
H15B H 0.4434 0.9365 0.4301 0.067 Uiso 1 1 calc R . . .
C16 C 0.4318(3) 1.0609(3) 0.3198(3) 0.0753(10) Uani 1 1 d . . . .
H16A H 0.4904 1.0455 0.2715 0.113 Uiso 1 1 calc GR . . .
H16B H 0.4669 1.1226 0.3722 0.113 Uiso 1 1 calc GR . . .
H16C H 0.3705 1.0828 0.2755 0.113 Uiso 1 1 calc GR . . .
C17 C 0.2248(2) 0.26869(19) 0.74574(18) 0.0312(5) Uani 1 1 d . . . .
C18 C 0.2438(2) 0.1624(2) 0.7274(2) 0.0360(6) Uani 1 1 d . . . .
C19 C 0.3523(2) 0.1381(2) 0.7454(2) 0.0398(6) Uani 1 1 d . . . .
H19 H 0.3612 0.0628 0.7346 0.048 Uiso 1 1 calc R . . .
C20 C 0.4449(2) 0.2215(2) 0.7783(2) 0.0381(6) Uani 1 1 d . . . .
H20 H 0.5187 0.2049 0.7861 0.046 Uiso 1 1 calc R . . .
C21 C 0.4320(2) 0.33341(19) 0.80115(18) 0.0316(5) Uani 1 1 d . . . .
C22 C 0.3203(2) 0.35542(19) 0.78889(18) 0.0293(5) Uani 1 1 d . . . .
C23 C 0.5278(2) 0.4219(2) 0.83593(18) 0.0320(5) Uani 1 1 d . . . .
C24 C 0.5109(2) 0.5277(2) 0.86262(18) 0.0329(5) Uani 1 1 d . . . .
C25 C 0.3996(2) 0.5471(2) 0.85895(19) 0.0360(6) Uani 1 1 d . . . .
H25 H 0.3879 0.6188 0.8821 0.043 Uiso 1 1 calc R . . .
C26 C 0.3084(2) 0.4641(2) 0.82240(18) 0.0330(5) Uani 1 1 d . . . .
H26 H 0.2340 0.4797 0.8193 0.040 Uiso 1 1 calc R . . .
C27 C 0.8017(2) 0.4010(2) 0.70981(19) 0.0329(5) Uani 1 1 d . . . .
H5A H 0.8102 0.3237 0.7267 0.039 Uiso 0.5 1 calc R P . .
H5B H 0.8578 0.4553 0.7581 0.039 Uiso 0.5 1 calc R P . .
C28 C 0.6472(2) 0.4022(2) 0.8368(2) 0.0369(6) Uani 1 1 d . . . .
H6A H 0.6982 0.4587 0.8872 0.044 Uiso 0.5 1 calc R P . .
H6B H 0.6465 0.3261 0.8649 0.044 Uiso 0.5 1 calc R P . .
C29 C 0.5933(2) 0.7219(2) 0.9146(2) 0.0411(6) Uani 1 1 d . . . .
H29A H 0.5378 0.7221 0.9726 0.049 Uiso 1 1 calc R . . .
H29B H 0.5636 0.7514 0.8469 0.049 Uiso 1 1 calc R . . .
C30 C 0.7081(3) 0.7951(2) 0.9507(2) 0.0506(7) Uani 1 1 d . . . .
H30A H 0.7354 0.7648 1.0191 0.061 Uiso 1 1 calc R . . .
H30B H 0.6980 0.8721 0.9684 0.061 Uiso 1 1 calc R . . .
C31 C 0.7996(3) 0.8040(3) 0.8680(2) 0.0555(8) Uani 1 1 d . . . .
H31A H 0.7706 0.8294 0.7978 0.067 Uiso 1 1 calc R . . .
H31B H 0.8142 0.7279 0.8543 0.067 Uiso 1 1 calc R . . .
C32 C 0.9120(3) 0.8849(3) 0.9039(3) 0.0741(10) Uani 1 1 d . . . .
H32A H 0.9663 0.8895 0.8451 0.111 Uiso 1 1 calc GR . . .
H32B H 0.9442 0.8575 0.9705 0.111 Uiso 1 1 calc GR . . .
H32C H 0.8981 0.9602 0.9191 0.111 Uiso 1 1 calc GR . . .
C35 C 0.4801(8) 0.6294(9) 0.5579(7) 0.0937(18) Uani 0.5 1 d D P . .
H35A H 0.4985 0.7107 0.5440 0.140 Uiso 0.5 1 calc GR P A .
H35B H 0.5411 0.6111 0.6055 0.140 Uiso 0.5 1 calc GR P . .
H35C H 0.4069 0.6094 0.5942 0.140 Uiso 0.5 1 calc GR P . .
O7 O 0.5316(17) 0.416(2) 0.532(3) 0.0869(18) Uani 0.5 1 d D P A -1
O8 O 0.4710(17) 0.568(2) 0.457(3) 0.0869(18) Uani 0.5 1 d D P A -1
C33 C 0.4239(8) 0.3397(7) 0.5001(7) 0.086(2) Uani 0.5 1 d D P A -1
H33A H 0.4200 0.3244 0.4206 0.129 Uiso 0.5 1 calc GR P A -1
H33B H 0.3605 0.3743 0.5195 0.129 Uiso 0.5 1 calc GR P A -1
H33C H 0.4178 0.2686 0.5387 0.129 Uiso 0.5 1 calc GR P A -1
C34 C 0.5577(8) 0.5037(9) 0.4528(7) 0.0937(18) Uani 0.5 1 d D P A -1
H34A H 0.6344 0.5532 0.4709 0.112 Uiso 0.5 1 calc R P A -1
H34B H 0.5580 0.4700 0.3782 0.112 Uiso 0.5 1 calc R 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
C5 O1 C1 119.09(18) . .
C18 O2 C1 116.44(18) . .
C12 O3 C14 119.02(19) . .
C24 O4 C29 118.0(2) . .
C27 N1 H1 118.2 . .
C27 N1 C28 123.6(2) . .
C28 N1 H1 118.2 . .
O1 C1 O2 109.0(2) . .
O1 C1 H1A 107.8 . .
O1 C1 C2 112.9(2) . .
O2 C1 H1A 107.8 . .
O2 C1 C2 111.3(2) . .
C2 C1 H1A 107.8 . .
H1AA C1AA H1AB 107.7 . .
C14 C1AA H1AA 108.8 . .
C14 C1AA H1AB 108.8 . .
C15 C1AA H1AA 108.8 . .
C15 C1AA H1AB 108.8 . .
C15 C1AA C14 113.9(2) . .
C1 C2 H2A 110.3 . .
C1 C2 H2B 110.3 . .
C1 C2 C3 107.0(2) . .
H2A C2 H2B 108.6 . .
C3 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
C2 C3 H3 110.5 . .
C4 C3 C2 107.71(19) . .
C4 C3 H3 110.5 . .
C17 C3 C2 108.48(19) . .
C17 C3 H3 110.5 . .
C17 C3 C4 108.95(18) . .
C5 C4 C3 116.7(2) . .
C5 C4 C9 118.2(2) . .
C9 C4 C3 125.1(2) . .
O1 C5 C6 113.7(2) . .
C4 C5 O1 124.0(2) . .
C4 C5 C6 122.4(2) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.1(2) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.9(2) . .
C8 C7 H7 119.6 . .
C7 C8 C9 118.3(2) . .
C7 C8 C13 121.4(2) . .
C13 C8 C9 120.3(2) . .
C4 C9 C8 119.8(2) . .
C10 C9 C4 123.4(2) . .
C10 C9 C8 116.8(2) . .
C9 C10 H10 118.8 . .
C11 C10 C9 122.4(2) . .
C11 C10 H10 118.8 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.2(2) . .
C12 C11 H11 119.9 . .
O3 C12 C11 123.2(2) . .
C13 C12 O3 116.3(2) . .
C13 C12 C11 120.4(2) . .
C8 C13 C27 119.6(2) . 2_666
C12 C13 C8 119.7(2) . .
C12 C13 C27 120.6(2) . 2_666
O3 C14 C1AA 106.8(2) . .
O3 C14 H14A 110.4 . .
O3 C14 H14B 110.4 . .
C1AA C14 H14A 110.4 . .
C1AA C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C1AA C15 H15A 108.9 . .
C1AA C15 H15B 108.9 . .
C1AA C15 C16 113.5(3) . .
H15A C15 H15B 107.7 . .
C16 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C3 118.8(2) . .
C18 C17 C22 117.4(2) . .
C22 C17 C3 123.6(2) . .
O2 C18 C19 113.8(2) . .
C17 C18 O2 123.8(2) . .
C17 C18 C19 122.4(2) . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.5(2) . .
C20 C19 H19 119.8 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.5(2) . .
C21 C20 H20 119.7 . .
C20 C21 C23 121.4(2) . .
C22 C21 C20 118.4(2) . .
C22 C21 C23 120.2(2) . .
C21 C22 C17 120.4(2) . .
C26 C22 C17 122.6(2) . .
C26 C22 C21 117.0(2) . .
C21 C23 C28 120.2(2) . .
C24 C23 C21 119.6(2) . .
C24 C23 C28 120.0(2) . .
O4 C24 C23 116.7(2) . .
O4 C24 C25 123.1(2) . .
C23 C24 C25 120.2(2) . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.4(2) . .
C26 C25 H25 119.8 . .
C22 C26 H26 118.8 . .
C25 C26 C22 122.3(2) . .
C25 C26 H26 118.8 . .
N1 C27 C13 111.52(19) . 2_666
N1 C27 H5A 109.3 . .
N1 C27 H5B 109.3 . .
C13 C27 H5A 109.3 2_666 .
C13 C27 H5B 109.3 2_666 .
H5A C27 H5B 108.0 . .
N1 C28 C23 111.7(2) . .
N1 C28 H6A 109.3 . .
N1 C28 H6B 109.3 . .
C23 C28 H6A 109.3 . .
C23 C28 H6B 109.3 . .
H6A C28 H6B 107.9 . .
O4 C29 H29A 110.0 . .
O4 C29 H29B 110.0 . .
O4 C29 C30 108.5(2) . .
H29A C29 H29B 108.4 . .
C30 C29 H29A 110.0 . .
C30 C29 H29B 110.0 . .
C29 C30 H30A 108.5 . .
C29 C30 H30B 108.5 . .
C29 C30 C31 115.1(2) . .
H30A C30 H30B 107.5 . .
C31 C30 H30A 108.5 . .
C31 C30 H30B 108.5 . .
C30 C31 H31A 108.8 . .
C30 C31 H31B 108.8 . .
C30 C31 C32 113.7(3) . .
H31A C31 H31B 107.7 . .
C32 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O8 C35 H35A 109.5 . .
O8 C35 H35B 109.5 . .
O8 C35 H35C 109.5 . .
C33 O7 C34 109.6(19) . .
C35 O8 C34 110.9(17) . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 H34A 110.2 . .
O7 C34 H34B 110.2 . .
O8 C34 O7 107(2) . .
O8 C34 H34A 110.2 . .
O8 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.414(3) .
O1 C5 1.393(3) .
O2 C1 1.419(3) .
O2 C18 1.392(3) .
O3 C12 1.375(3) .
O3 C14 1.432(3) .
O4 C24 1.373(3) .
O4 C29 1.427(3) .
N1 H1 0.8800 .
N1 C27 1.392(3) .
N1 C28 1.401(3) .
C1 H1A 1.0000 .
C1 C2 1.508(4) .
C1AA H1AA 0.9900 .
C1AA H1AB 0.9900 .
C1AA C14 1.504(4) .
C1AA C15 1.504(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.527(3) .
C3 H3 1.0000 .
C3 C4 1.524(3) .
C3 C17 1.521(3) .
C4 C5 1.369(3) .
C4 C9 1.425(3) .
C5 C6 1.401(3) .
C6 H6 0.9500 .
C6 C7 1.356(3) .
C7 H7 0.9500 .
C7 C8 1.420(3) .
C8 C9 1.430(3) .
C8 C13 1.424(3) .
C9 C10 1.417(3) .
C10 H10 0.9500 .
C10 C11 1.361(3) .
C11 H11 0.9500 .
C11 C12 1.407(3) .
C12 C13 1.375(3) .
C13 C27 1.504(3) 2_666
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.519(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.374(3) .
C17 C22 1.440(3) .
C18 C19 1.404(4) .
C19 H19 0.9500 .
C19 C20 1.360(4) .
C20 H20 0.9500 .
C20 C21 1.424(3) .
C21 C22 1.423(3) .
C21 C23 1.425(3) .
C22 C26 1.412(3) .
C23 C24 1.379(3) .
C23 C28 1.499(3) .
C24 C25 1.402(4) .
C25 H25 0.9500 .
C25 C26 1.360(3) .
C26 H26 0.9500 .
C27 C13 1.504(3) 2_666
C27 H5A 0.9900 .
C27 H5B 0.9900 .
C28 H6A 0.9900 .
C28 H6B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.500(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.504(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.517(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 O8 1.41(2) .
O7 C33 1.44(2) .
O7 C34 1.44(4) .
O8 C34 1.429(15) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
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 -0.451 0.049 0.000 387.6 127.6
