#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:41:23 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133257.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_4133257
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, H2 O, 3(C6 H6)'
_chemical_formula_sum            'C84 H86 N2 O11'
_chemical_formula_weight         1299.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6519(8)
_cell_length_b                   15.7069(9)
_cell_length_c                   17.7443(10)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      41.80
_cell_measurement_theta_min      1.77
_cell_volume                     3798.9(4)
_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                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        56.007
_diffrn_reflns_theta_max         56.007
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.632
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.632
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3437
_refine_ls_wR_factor_ref         0.3583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4332
_reflns_number_total             5166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09157_si_003.cif
_cod_data_source_block           p21m
_cod_database_code               4133257
_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. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H35A(0.5) H35B(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1A), C3(H3), C34(H34), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C19(H19A,H19B), C16(H16A,H16B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C12(H12), C13(H13), C22(H22), C23(H23), C28(H28),
 C27(H27), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C1AA(H1AA), C3AA(H3AA), C4AA(H4AA), C2AA(H2AA), C0AA(H0AA), C5AA(H5AA)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_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 0.1110(2) 0.67668(19) 0.8924(2) 0.0840(10) Uani 1 1 d . . . . .
C33 C 1.0892(13) 0.4328(11) 0.6603(8) 0.260(9) Uani 1 1 d . . . . .
H33A H 1.0659 0.4207 0.7105 0.389 Uiso 1 1 calc GR . . A .
H33B H 1.1489 0.4675 0.6655 0.389 Uiso 1 1 calc GR . . A .
H33C H 1.1036 0.3792 0.6349 0.389 Uiso 1 1 calc GR . . A .
O1W O 0.4486(4) 0.2500 0.7073(3) 0.0707(13) Uani 1 2 d S T P . .
N1 N 0.5403(3) 0.51035(18) 0.74705(16) 0.0572(9) Uani 1 1 d . . . . .
H1 H 0.5567 0.5645 0.7503 0.069 Uiso 1 1 calc R . . . .
C1 C 0.0967(5) 0.7500 0.9387(5) 0.079(2) Uani 1 2 d S T P . .
H1A H 0.0267 0.7500 0.9526 0.095 Uiso 1 2 calc RS T P . .
O2 O 0.4725(2) 0.40003(16) 0.80498(15) 0.0651(8) Uani 1 1 d . . . . .
C2 C 0.1584(5) 0.7500 1.0087(4) 0.076(2) Uani 1 2 d S T P . .
H2A H 0.1447 0.6989 1.0390 0.091 Uiso 0.5 1 calc R . . . .
H2B H 0.1447 0.8011 1.0390 0.091 Uiso 0.5 1 calc R . . . .
O3 O 0.64918(18) 0.51938(16) 0.90939(15) 0.0567(8) Uani 1 1 d . . . . .
C3 C 0.2641(4) 0.7500 0.9881(3) 0.0567(14) Uani 1 2 d S T P . .
H3 H 0.3092 0.7500 1.0345 0.068 Uiso 1 2 calc RS T P . .
C4 C 0.2064(3) 0.6439(2) 0.8920(3) 0.0630(11) Uani 1 1 d . . . . .
O4 O 0.7299(3) 0.51012(19) 0.61618(18) 0.0812(10) Uani 1 1 d . . . . .
O5 O 0.2093(2) 0.6764(2) 0.49786(18) 0.0819(10) Uani 1 1 d . . . . .
C5 C 0.2811(3) 0.6716(2) 0.9403(2) 0.0553(10) Uani 1 1 d . . . . .
C6 C 0.3742(3) 0.6295(2) 0.9372(2) 0.0474(9) Uani 1 1 d . . . . .
C7 C 0.4527(3) 0.6435(2) 0.99046(19) 0.0509(10) Uani 1 1 d . . . . .
H7 H 0.4426 0.6792 1.0326 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5429(3) 0.6076(2) 0.9836(2) 0.0521(10) Uani 1 1 d . . . . .
H8 H 0.5943 0.6183 1.0207 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3088(3) 0.5470(2) 0.8295(2) 0.0576(11) Uani 1 1 d . . . . .
H12 H 0.3175 0.5073 0.7901 0.069 Uiso 1 1 calc R . . . .
C11 C 0.3888(3) 0.5685(2) 0.87807(19) 0.0467(9) Uani 1 1 d . . . . .
C10 C 0.4836(3) 0.5338(2) 0.8706(2) 0.0476(9) Uani 1 1 d . . . . .
C9 C 0.5594(3) 0.5547(2) 0.9215(2) 0.0486(10) Uani 1 1 d . . . . .
C13 C 0.2173(3) 0.5819(3) 0.8374(3) 0.0667(11) Uani 1 1 d . . . . .
H13 H 0.1626 0.5639 0.8060 0.080 Uiso 1 1 calc R . . . .
C14 C 0.7300(3) 0.5427(3) 0.9611(3) 0.0696(12) Uani 1 1 d . . . . .
H14A H 0.7194 0.5195 1.0119 0.084 Uiso 1 1 calc R . . . .
H14B H 0.7345 0.6054 0.9650 0.084 Uiso 1 1 calc R . . . .
C15 C 0.8201(4) 0.5088(4) 0.9339(4) 0.0930(16) Uani 1 1 d . . . . .
H15A H 0.8094 0.4484 0.9198 0.112 Uiso 1 1 calc R . . B .
H15B H 0.8714 0.5105 0.9756 0.112 Uiso 1 1 calc R . . B .
C21 C 0.4734(3) 0.5659(2) 0.5830(2) 0.0577(11) Uani 1 1 d . . . . .
C20 C 0.5601(4) 0.5282(2) 0.6119(2) 0.0615(11) Uani 1 1 d . . . . .
C19 C 0.5589(4) 0.4650(3) 0.6773(2) 0.0691(12) Uani 1 1 d . . . . .
H19A H 0.5071 0.4219 0.6666 0.083 Uiso 1 1 calc R . . . .
H19B H 0.6228 0.4352 0.6829 0.083 Uiso 1 1 calc R . . . .
C18 C 0.5000(2) 0.4746(2) 0.8060(2) 0.0452(9) Uani 1 1 d . . . . .
C17 C 0.9541(6) 0.5235(6) 0.8488(6) 0.153(3) Uani 1 1 d . . . C 1
H17A H 0.9936 0.5113 0.8953 0.229 Uiso 1 1 calc GR . . C 1
H17B H 0.9872 0.5668 0.8196 0.229 Uiso 1 1 calc GR . . C 1
H17C H 0.9461 0.4713 0.8188 0.229 Uiso 1 1 calc GR . . C 1
C16 C 0.8568(6) 0.5553(5) 0.8678(5) 0.131(2) Uani 1 1 d . . . C 1
H16A H 0.8098 0.5480 0.8238 0.157 Uiso 1 1 calc R . . C 1
H16B H 0.8613 0.6168 0.8795 0.157 Uiso 1 1 calc R . . C 1
C22 C 0.3806(4) 0.5454(3) 0.6092(2) 0.0654(12) Uani 1 1 d . . . D 1
H22 H 0.3768 0.5050 0.6487 0.078 Uiso 1 1 calc R . . D 1
C23 C 0.2966(4) 0.5814(3) 0.5798(3) 0.0723(13) Uani 1 1 d . . . D 1
H23 H 0.2351 0.5643 0.5974 0.087 Uiso 1 1 calc R . . D 1
C24 C 0.3007(4) 0.6445(3) 0.5229(2) 0.0658(12) Uani 1 1 d . . . D 1
C28 C 0.6510(4) 0.6040(2) 0.5230(2) 0.0650(12) Uani 1 1 d . . . D 1
H28 H 0.7115 0.6152 0.5011 0.078 Uiso 1 1 calc R . . D 1
C27 C 0.5675(3) 0.6434(2) 0.4942(2) 0.0566(11) Uani 1 1 d . . . D 1
H27 H 0.5719 0.6818 0.4532 0.068 Uiso 1 1 calc R . . D 1
C26 C 0.4756(3) 0.6286(2) 0.5234(2) 0.0582(11) Uani 1 1 d . . . D 1
C25 C 0.3886(3) 0.6721(2) 0.4976(2) 0.0580(11) Uani 1 1 d . . . D 1
C29 C 0.6492(3) 0.5490(2) 0.5827(2) 0.0626(11) Uani 1 1 d . . . D 1
C30 C 0.8260(4) 0.5266(3) 0.5879(3) 0.0870(15) Uani 1 1 d . . . E 1
H30A H 0.8409 0.5882 0.5915 0.104 Uiso 1 1 calc R . . E 1
H30B H 0.8263 0.5096 0.5341 0.104 Uiso 1 1 calc R . . E 1
C31 C 0.9001(6) 0.4784(5) 0.6321(4) 0.122(2) Uani 1 1 d . . . E 1
H31A H 0.8811 0.4176 0.6299 0.147 Uiso 1 1 calc R . . E 1
H31B H 0.8980 0.4967 0.6854 0.147 Uiso 1 1 calc R . . E 1
C32 C 1.0039(8) 0.4851(7) 0.6100(7) 0.172(4) Uani 1 1 d . . . E 1
H32A H 1.0221 0.5461 0.6110 0.207 Uiso 1 1 calc R . . E 1
H32B H 1.0060 0.4657 0.5571 0.207 Uiso 1 1 calc R . . E 1
C34 C 0.2090(5) 0.7500 0.4524(4) 0.0759(18) Uani 1 2 d S T P D 1
H34 H 0.1459 0.7500 0.4210 0.091 Uiso 1 2 calc RS T P D 1
C35 C 0.2914(5) 0.7500 0.3984(4) 0.0777(18) Uani 1 2 d S T P D 1
H35A H 0.2874 0.6988 0.3658 0.093 Uiso 0.5 1 calc R . . D 1
H35B H 0.2874 0.8012 0.3658 0.093 Uiso 0.5 1 calc R . . D 1
C36 C 0.3859(5) 0.7500 0.4470(3) 0.0632(16) Uani 1 2 d S T P D 1
H36 H 0.4435 0.7500 0.4147 0.076 Uiso 1 2 calc RS T P D 1
C37 C 0.4785(10) 0.7500 0.6969(5) 0.112(3) Uani 1 2 d S T P F 1
H37 H 0.4263 0.7500 0.6591 0.134 Uiso 1 2 calc RS T P F 1
C38 C 0.5689(10) 0.7500 0.6764(4) 0.095(3) Uani 1 2 d S T P F 1
H38 H 0.5802 0.7500 0.6241 0.114 Uiso 1 2 calc RS T P F 1
C39 C 0.6440(10) 0.7500 0.7246(7) 0.139(4) Uani 1 2 d S T P F 1
H39 H 0.7089 0.7500 0.7080 0.166 Uiso 1 2 calc RS T P F 1
C40 C 0.6256(9) 0.7500 0.8086(6) 0.119(3) Uani 1 2 d S T P F 1
H40 H 0.6770 0.7500 0.8470 0.142 Uiso 1 2 calc RS T P F 1
C41 C 0.5320(7) 0.7500 0.8230(4) 0.0765(19) Uani 1 2 d S T P F 1
H41 H 0.5156 0.7500 0.8743 0.092 Uiso 1 2 calc RS T P F 1
C42 C 0.4577(7) 0.7500 0.7692(4) 0.089(2) Uani 1 2 d S T P F 1
H42 H 0.3915 0.7500 0.7830 0.106 Uiso 1 2 calc RS T P F 1
C1AA C 0.1748(4) 0.3365(4) 0.8750(3) 0.0869(15) Uani 1 1 d . . . . .
H1AA H 0.1730 0.3969 0.8740 0.104 Uiso 1 1 calc R . . . .
C3AA C 0.7003(5) 0.2967(5) 0.8073(3) 0.102(2) Uani 1 1 d . . . . .
H3AA H 0.6447 0.3290 0.8200 0.122 Uiso 1 1 calc R . . . .
C4AA C 0.7848(7) 0.3341(3) 0.7879(3) 0.100(2) Uani 1 1 d . . . . .
H4AA H 0.7879 0.3944 0.7854 0.120 Uiso 1 1 calc R . . . .
C2AA C 0.0959(4) 0.2937(4) 0.8900(4) 0.0986(17) Uani 1 1 d . . . . .
H2AA H 0.0379 0.3235 0.9010 0.118 Uiso 1 1 calc R . . . .
C0AA C 0.2602(4) 0.2946(4) 0.8606(3) 0.0978(19) Uani 1 1 d . . . . .
H0AA H 0.3180 0.3254 0.8508 0.117 Uiso 1 1 calc R . . . .
C5AA C 0.8609(5) 0.2904(6) 0.7728(3) 0.119(3) Uani 1 1 d . . . . .
H5AA H 0.9191 0.3197 0.7613 0.143 Uiso 1 1 calc R . . . .
H1W H 0.438(4) 0.216(3) 0.735(3) 0.086(18) Uiso 1 1 d . . . . .
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
C4 O1 C1 117.0(4) . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
C19 N1 H1 118.0 . .
C18 N1 H1 118.0 . .
C18 N1 C19 123.9(3) . .
O1 C1 O1 106.8(6) . 4_575
O1 C1 H1A 107.7 . .
O1 C1 H1A 107.7 4_575 .
O1 C1 C2 113.4(4) . .
O1 C1 C2 113.4(4) 4_575 .
C2 C1 H1A 107.7 . .
C1 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
C1 C2 C3 107.9(5) . .
H2A C2 H2B 108.4 . .
C3 C2 H2A 110.1 . .
C3 C2 H2B 110.1 . .
C9 O3 C14 117.1(3) . .
C2 C3 H3 110.7 . .
C2 C3 C5 108.3(3) . .
C2 C3 C5 108.3(3) . 4_575
C5 C3 H3 110.7 . .
C5 C3 H3 110.7 4_575 .
C5 C3 C5 108.2(4) . 4_575
C5 C4 O1 122.8(4) . .
C5 C4 C13 123.8(4) . .
C13 C4 O1 113.4(4) . .
C29 O4 C30 119.4(3) . .
C24 O5 C34 116.8(4) . .
C4 C5 C3 118.4(4) . .
C4 C5 C6 117.4(3) . .
C6 C5 C3 123.9(4) . .
C5 C6 C11 119.5(3) . .
C7 C6 C5 123.0(3) . .
C7 C6 C11 117.5(3) . .
C6 C7 H7 118.9 . .
C8 C7 C6 122.2(3) . .
C8 C7 H7 118.9 . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.9(3) . .
C9 C8 H8 120.1 . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C13 C12 C11 121.6(4) . .
C12 C11 C6 118.3(3) . .
C12 C11 C10 122.5(3) . .
C10 C11 C6 119.2(3) . .
C11 C10 C18 119.0(3) . .
C9 C10 C11 120.3(3) . .
C9 C10 C18 120.7(3) . .
O3 C9 C8 123.0(3) . .
O3 C9 C10 116.5(3) . .
C10 C9 C8 120.5(3) . .
C4 C13 H13 120.6 . .
C12 C13 C4 118.9(4) . .
C12 C13 H13 120.6 . .
O3 C14 H14A 109.8 . .
O3 C14 H14B 109.8 . .
O3 C14 C15 109.2(4) . .
H14A C14 H14B 108.3 . .
C15 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C14 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
C14 C15 C16 114.3(5) . .
H15A C15 H15B 107.6 . .
C16 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C20 C21 C22 122.7(4) . .
C20 C21 C26 120.4(4) . .
C22 C21 C26 116.8(4) . .
C21 C20 C19 120.7(4) . .
C29 C20 C21 120.4(4) . .
C29 C20 C19 118.9(4) . .
N1 C19 C20 109.6(3) . .
N1 C19 H19A 109.7 . .
N1 C19 H19B 109.7 . .
C20 C19 H19A 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N1 C18 C10 115.0(3) . .
O2 C18 N1 121.9(3) . .
O2 C18 C10 122.9(3) . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
C15 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
C17 C16 C15 111.2(8) . .
C17 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C21 C22 H22 118.9 . .
C23 C22 C21 122.3(4) . .
C23 C22 H22 118.9 . .
C22 C23 H23 120.0 . .
C22 C23 C24 119.9(4) . .
C24 C23 H23 120.0 . .
O5 C24 C23 114.0(4) . .
C25 C24 O5 124.4(4) . .
C25 C24 C23 121.5(4) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C29 C28 C27 121.6(4) . .
C28 C27 H27 119.0 . .
C28 C27 C26 122.0(4) . .
C26 C27 H27 119.0 . .
C27 C26 C21 115.9(4) . .
C27 C26 C25 123.2(3) . .
C25 C26 C21 120.8(4) . .
C24 C25 C26 118.1(4) . .
C24 C25 C36 117.1(4) . .
C26 C25 C36 124.8(4) . .
O4 C29 C20 115.8(4) . .
O4 C29 C28 124.8(4) . .
C28 C29 C20 119.4(4) . .
O4 C30 H30A 109.8 . .
O4 C30 H30B 109.8 . .
O4 C30 C31 109.5(5) . .
H30A C30 H30B 108.2 . .
C31 C30 H30A 109.8 . .
C31 C30 H30B 109.8 . .
C30 C31 H31A 107.9 . .
C30 C31 H31B 107.9 . .
C30 C31 C32 117.5(6) . .
H31A C31 H31B 107.2 . .
C32 C31 H31A 107.9 . .
C32 C31 H31B 107.9 . .
C33 C32 H32A 107.7 . .
C33 C32 H32B 107.7 . .
C31 C32 C33 118.4(8) . .
C31 C32 H32A 107.7 . .
C31 C32 H32B 107.7 . .
H32A C32 H32B 107.1 . .
O5 C34 O5 110.3(5) . 4_575
O5 C34 H34 107.1 4_575 .
O5 C34 H34 107.1 . .
O5 C34 C35 112.5(4) . .
O5 C34 C35 112.5(4) 4_575 .
C35 C34 H34 107.1 . .
C34 C35 H35A 110.5 . .
C34 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C36 C35 C34 106.1(5) . .
C36 C35 H35A 110.5 . .
C36 C35 H35B 110.5 . .
C25 C36 C25 107.6(4) 4_575 .
C25 C36 H36 110.2 . .
C25 C36 H36 110.2 4_575 .
C35 C36 C25 109.3(4) . 4_575
C35 C36 C25 109.3(4) . .
C35 C36 H36 110.2 . .
C38 C37 H37 119.2 . .
C38 C37 C42 121.6(10) . .
C42 C37 H37 119.2 . .
C37 C38 H38 118.6 . .
C39 C38 C37 122.8(8) . .
C39 C38 H38 118.6 . .
C38 C39 H39 120.8 . .
C38 C39 C40 118.5(10) . .
C40 C39 H39 120.8 . .
C39 C40 H40 123.1 . .
C41 C40 C39 113.8(9) . .
C41 C40 H40 123.1 . .
C40 C41 H41 118.0 . .
C40 C41 C42 124.0(7) . .
C42 C41 H41 118.0 . .
C37 C42 C41 119.3(9) . .
C37 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C2AA C1AA H1AA 119.7 . .
C2AA C1AA C0AA 120.5(5) . .
C0AA C1AA H1AA 119.7 . .
C3AA C3AA H3AA 122.2 4_565 .
C4AA C3AA C3AA 115.6(4) . 4_565
C4AA C3AA H3AA 122.2 . .
C3AA C4AA H4AA 119.0 . .
C5AA C4AA C3AA 122.1(6) . .
C5AA C4AA H4AA 119.0 . .
C1AA C2AA C2AA 120.9(4) . 4_565
C1AA C2AA H2AA 119.6 . .
C2AA C2AA H2AA 119.6 4_565 .
C1AA C0AA C0AA 118.6(3) . 4_565
C1AA C0AA H0AA 120.7 . .
C0AA C0AA H0AA 120.7 4_565 .
C4AA C5AA H5AA 118.9 . .
C5AA C5AA C4AA 122.2(4) 4_565 .
C5AA C5AA H5AA 118.9 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.435(6) .
O1 C4 1.401(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C32 1.65(2) .
O1W H1W 0.74(5) .
N1 H1 0.8800 .
N1 C19 1.463(5) .
N1 C18 1.334(5) .
C1 O1 1.435(6) 4_575
C1 H1A 1.0000 .
C1 C2 1.461(11) .
O2 C18 1.229(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.509(8) .
O3 C9 1.373(4) .
O3 C14 1.442(5) .
C3 H3 1.0000 .
C3 C5 1.521(5) .
C3 C5 1.521(5) 4_575
C4 C5 1.366(6) .
C4 C13 1.386(6) .
O4 C29 1.366(6) .
O4 C30 1.453(6) .
O5 C24 1.394(6) .
O5 C34 1.409(5) .
C5 C6 1.436(5) .
C6 C7 1.406(5) .
C6 C11 1.442(5) .
C7 H7 0.9500 .
C7 C8 1.366(5) .
C8 H8 0.9500 .
C8 C9 1.408(5) .
C12 H12 0.9500 .
C12 C11 1.394(5) .
C12 C13 1.379(6) .
C11 C10 1.417(5) .
C10 C9 1.375(5) .
C10 C18 1.502(5) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.447(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.492(10) .
C21 C20 1.396(6) .
C21 C22 1.411(6) .
C21 C26 1.446(5) .
C20 C19 1.527(6) .
C20 C29 1.387(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17 C16 1.476(11) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C22 H22 0.9500 .
C22 C23 1.356(7) .
C23 H23 0.9500 .
C23 C24 1.420(6) .
C24 C25 1.374(6) .
C28 H28 0.9500 .
C28 C27 1.371(6) .
C28 C29 1.367(6) .
C27 H27 0.9500 .
C27 C26 1.403(6) .
C26 C25 1.424(6) .
C25 C36 1.516(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.457(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.495(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C34 O5 1.409(5) 4_575
C34 H34 1.0000 .
C34 C35 1.519(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.512(9) .
C36 C25 1.516(5) 4_575
C36 H36 1.0000 .
C37 H37 0.9500 .
C37 C38 1.306(14) .
C37 C42 1.330(12) .
C38 H38 0.9500 .
C38 C39 1.298(14) .
C39 H39 0.9500 .
C39 C40 1.524(16) .
C40 H40 0.9500 .
C40 C41 1.318(12) .
C41 H41 0.9500 .
C41 C42 1.352(11) .
C42 H42 0.9500 .
C1AA H1AA 0.9500 .
C1AA C2AA 1.310(7) .
C1AA C0AA 1.376(8) .
C3AA C3AA 1.468(15) 4_565
C3AA H3AA 0.9500 .
C3AA C4AA 1.356(9) .
C4AA H4AA 0.9500 .
C4AA C5AA 1.284(9) .
C2AA C2AA 1.372(12) 4_565
C2AA H2AA 0.9500 .
C0AA C0AA 1.400(13) 4_565
C0AA H0AA 0.9500 .
C5AA C5AA 1.271(18) 4_565
C5AA H5AA 0.9500 .
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_4
O1 C1 C2 C3 61.0(4) . .
O1 C1 C2 C3 -61.0(4) 4_575 .
O1 C4 C5 C3 -9.4(6) . .
O1 C4 C5 C6 176.5(3) . .
O1 C4 C13 C12 177.6(4) . .
C1 O1 C4 C5 8.6(6) . .
C1 O1 C4 C13 -170.5(4) . .
C1 C2 C3 C5 -58.5(3) . .
C1 C2 C3 C5 58.5(3) . 4_575
C2 C3 C5 C4 34.5(5) . .
C2 C3 C5 C6 -151.8(4) . .
O3 C14 C15 C16 74.3(6) . .
C3 C5 C6 C7 15.4(5) . .
C3 C5 C6 C11 -165.8(3) . .
C4 O1 C1 O1 90.3(6) . 4_575
C4 O1 C1 C2 -35.2(6) . .
C4 C5 C6 C7 -170.8(3) . .
C4 C5 C6 C11 7.9(5) . .
O4 C30 C31 C32 178.3(7) . .
O5 C24 C25 C26 -174.6(3) . .
O5 C24 C25 C36 8.4(6) . .
O5 C34 C35 C36 -62.6(4) . .
O5 C34 C35 C36 62.6(4) 4_575 .
C5 C3 C5 C4 -82.6(5) 4_575 .
C5 C3 C5 C6 91.1(5) 4_575 .
C5 C4 C13 C12 -1.5(7) . .
C5 C6 C7 C8 -175.2(3) . .
C5 C6 C11 C12 -5.5(5) . .
C5 C6 C11 C10 173.5(3) . .
C6 C7 C8 C9 0.2(5) . .
C6 C11 C10 C9 3.4(5) . .
C6 C11 C10 C18 -176.2(3) . .
C7 C6 C11 C12 173.3(3) . .
C7 C6 C11 C10 -7.7(5) . .
C7 C8 C9 O3 177.2(3) . .
C7 C8 C9 C10 -4.8(5) . .
C12 C11 C10 C9 -177.6(3) . .
C12 C11 C10 C18 2.8(5) . .
C11 C6 C7 C8 6.0(5) . .
C11 C12 C13 C4 4.1(6) . .
C11 C10 C9 O3 -178.9(3) . .
C11 C10 C9 C8 3.0(5) . .
C11 C10 C18 N1 99.1(4) . .
C11 C10 C18 O2 -76.2(4) . .
C9 O3 C14 C15 -172.5(3) . .
C9 C10 C18 N1 -80.5(4) . .
C9 C10 C18 O2 104.2(4) . .
C13 C4 C5 C3 169.6(4) . .
C13 C4 C5 C6 -4.5(6) . .
C13 C12 C11 C6 -0.5(5) . .
C13 C12 C11 C10 -179.5(4) . .
C14 O3 C9 C8 -3.7(5) . .
C14 O3 C9 C10 178.2(3) . .
C14 C15 C16 C17 173.6(6) . .
C21 C20 C19 N1 -72.0(5) . .
C21 C20 C29 O4 178.4(3) . .
C21 C20 C29 C28 -2.7(6) . .
C21 C22 C23 C24 -2.6(6) . .
C21 C26 C25 C24 -9.1(5) . .
C21 C26 C25 C36 167.6(3) . .
C20 C21 C22 C23 -178.9(4) . .
C20 C21 C26 C27 4.4(5) . .
C20 C21 C26 C25 -175.1(3) . .
C19 N1 C18 O2 -2.2(6) . .
C19 N1 C18 C10 -177.5(4) . .
C19 C20 C29 O4 -0.3(5) . .
C19 C20 C29 C28 178.5(3) . .
C18 N1 C19 C20 154.4(4) . .
C18 C10 C9 O3 0.6(5) . .
C18 C10 C9 C8 -177.5(3) . .
C22 C21 C20 C19 -3.1(5) . .
C22 C21 C20 C29 178.2(3) . .
C22 C21 C26 C27 -175.3(3) . .
C22 C21 C26 C25 5.1(5) . .
C22 C23 C24 O5 -179.8(4) . .
C22 C23 C24 C25 -1.6(6) . .
C23 C24 C25 C26 7.3(5) . .
C23 C24 C25 C36 -169.6(3) . .
C24 O5 C34 O5 -88.8(6) . 4_575
C24 O5 C34 C35 37.7(6) . .
C24 C25 C36 C25 84.4(5) . 4_575
C24 C25 C36 C35 -34.1(5) . .
C28 C27 C26 C21 -3.3(5) . .
C28 C27 C26 C25 176.3(3) . .
C27 C28 C29 O4 -177.3(4) . .
C27 C28 C29 C20 4.0(6) . .
C27 C26 C25 C24 171.4(3) . .
C27 C26 C25 C36 -12.0(5) . .
C26 C21 C20 C19 177.2(3) . .
C26 C21 C20 C29 -1.6(5) . .
C26 C21 C22 C23 0.9(5) . .
C26 C25 C36 C25 -92.4(5) . 4_575
C26 C25 C36 C35 149.1(4) . .
C29 O4 C30 C31 -179.9(5) . .
C29 C20 C19 N1 106.7(4) . .
C29 C28 C27 C26 -0.9(6) . .
C30 O4 C29 C20 178.5(4) . .
C30 O4 C29 C28 -0.3(6) . .
C30 C31 C32 C33 178.7(10) . .
C34 O5 C24 C23 168.2(4) . .
C34 O5 C24 C25 -10.0(6) . .
C34 C35 C36 C25 -58.7(3) . 4_575
C34 C35 C36 C25 58.7(3) . .
C37 C38 C39 C40 0.000(4) . .
C38 C37 C42 C41 0.000(4) . .
C38 C39 C40 C41 0.000(4) . .
C39 C40 C41 C42 0.000(3) . .
C40 C41 C42 C37 0.000(4) . .
C42 C37 C38 C39 0.000(5) . .
C3AA C3AA C4AA C5AA -2.1(6) 4_565 .
C3AA C4AA C5AA C5AA 2.2(7) . 4_565
C2AA C1AA C0AA C0AA 1.4(6) . 4_565
C0AA C1AA C2AA C2AA -1.5(7) . 4_565
