#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:41:49 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133258.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_4133258
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 H9 N O'
_chemical_formula_sum            'C70 H75 N3 O11'
_chemical_formula_weight         1134.33
_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     direct
_audit_creation_date             2018-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.8850(10)
_cell_angle_beta                 92.499(2)
_cell_angle_gamma                103.131(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8762(5)
_cell_length_b                   12.1010(5)
_cell_length_c                   12.2447(5)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    160.0
_cell_measurement_theta_max      59.13
_cell_measurement_theta_min      3.5
_cell_volume                     1711.51(12)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      160.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_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            14197
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        57.896
_diffrn_reflns_theta_max         57.896
_diffrn_reflns_theta_min         3.614
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.8248. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.706
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.003
_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          0.3078
_refine_ls_wR_factor_ref         0.3200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4147
_reflns_number_total             4690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09157_si_011.cif
_cod_data_source_block           n-ethylacetamide@3b
_cod_database_code               4133258
_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
 C37-C38
 1.53 with sigma of 0.02
 C38-C37
 1.53 with sigma of 0.02
 C36-O7
 1.19 with sigma of 0.02
 C37-N2
 1.47 with sigma of 0.02
 C35-C36
 1.53 with sigma of 0.02
 C36-C35
 1.53 with sigma of 0.02
 O7-C36
 1.19 with sigma of 0.02
 C38-N2
 2.5 with sigma of 0.04
 C37-C36
 2.5 with sigma of 0.04
 C36-C37
 2.5 with sigma of 0.04
 N2-C35
 2.5 with sigma of 0.04
 O7-C35
 2.5 with sigma of 0.04
 C35-N2
 2.5 with sigma of 0.04
 C35-O7
 3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O6) = Uanis(O5)
Uanis(C38) = Uanis(C37)
Uanis(C37) = Uanis(C36)
Uanis(C35) = Uanis(C36)
Uanis(N2) = Uanis(N1)
4. Others
 Fixed Sof: O5(0.5) O6(0.5) H6A(0.5) H6B(0.5) H5A(0.5) H5B(0.5) O7(0.5)
 N2(0.5) H2(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C33(H6A,H6B), C34(H5A,H5B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C9(H9), C10(H10), C11(H11), C20(H20), C21(H21), C24(H24),
 C25(H25), N2(H2)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C)
;
_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 0.0675(2) 0.12418(16) 0.54413(17) 0.0432(5) Uani 1 1 d . U . . .
O2 O 0.16084(18) 0.06721(16) 0.69483(18) 0.0450(6) Uani 1 1 d . U . . .
O3 O 0.2011(2) 0.77054(16) 0.44809(18) 0.0467(6) Uani 1 1 d . U . . .
O4 O 0.61533(19) 0.60684(18) 0.89259(19) 0.0533(6) Uani 1 1 d . U . . .
O5 O 0.8759(4) 0.3910(4) 0.7725(4) 0.0564(8) Uani 0.5 1 d . U P . .
O6 O 0.7094(4) 0.3754(4) 0.9048(4) 0.0564(8) Uani 0.5 1 d . U P . .
N1 N 0.6960(2) 0.4093(2) 0.72860(19) 0.0376(6) Uani 1 1 d . U . . .
H1 H 0.6484 0.4200 0.6748 0.045 Uiso 1 1 calc R . . . .
C1 C 0.0552(3) 0.0907(3) 0.6539(3) 0.0424(7) Uani 1 1 d . U . . .
H1A H -0.0063 0.0189 0.6549 0.051 Uiso 1 1 calc R . . . .
C2 C 0.0196(3) 0.1786(2) 0.7260(2) 0.0401(7) Uani 1 1 d . U . . .
H2A H 0.0153 0.1537 0.8026 0.048 Uiso 1 1 calc R . . . .
H2B H -0.0574 0.1895 0.7007 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1108(3) 0.2886(2) 0.7181(2) 0.0361(7) Uani 1 1 d . U . . .
H3 H 0.0932 0.3490 0.7668 0.043 Uiso 1 1 calc R . . . .
C4 C 0.0935(2) 0.2382(2) 0.5208(2) 0.0357(7) Uani 1 1 d . U . . .
C5 C 0.1101(2) 0.3239(2) 0.5996(2) 0.0328(7) Uani 1 1 d . U . . .
C6 C 0.1302(2) 0.4384(2) 0.5632(2) 0.0318(6) Uani 1 1 d . U . . .
C7 C 0.1443(2) 0.4611(2) 0.4501(2) 0.0328(7) Uani 1 1 d . U . . .
C8 C 0.1316(3) 0.3688(2) 0.3744(2) 0.0370(7) Uani 1 1 d . U . . .
H8 H 0.1420 0.3830 0.2990 0.044 Uiso 1 1 calc R . . . .
C9 C 0.1047(3) 0.2608(2) 0.4090(2) 0.0383(7) Uani 1 1 d . U . . .
H9 H 0.0932 0.1995 0.3572 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1330(2) 0.5323(2) 0.6347(2) 0.0344(7) Uani 1 1 d . U . . .
H10 H 0.1187 0.5190 0.7097 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1555(3) 0.6405(2) 0.5995(2) 0.0388(7) Uani 1 1 d . U . . .
H11 H 0.1569 0.7015 0.6497 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1768(2) 0.6628(2) 0.4885(2) 0.0352(7) Uani 1 1 d . U . . .
C13 C 0.1695(2) 0.5759(2) 0.4148(2) 0.0337(7) Uani 1 1 d . U . . .
C14 C 0.2374(3) 0.8657(2) 0.5233(3) 0.0477(8) Uani 1 1 d . U . . .
H14A H 0.2995 0.8533 0.5750 0.057 Uiso 1 1 calc R . . . .
H14B H 0.1715 0.8768 0.5657 0.057 Uiso 1 1 calc R . . . .
C15 C 0.2814(3) 0.9680(3) 0.4546(3) 0.0492(8) Uani 1 1 d . U . . .
H15A H 0.2160 0.9822 0.4083 0.059 Uiso 1 1 calc R . . . .
H15B H 0.3096 1.0352 0.5038 0.059 Uiso 1 1 calc R . . . .
C16 C 0.3775(3) 0.9556(3) 0.3820(3) 0.0555(9) Uani 1 1 d . U . . .
H16A H 0.4415 0.9377 0.4277 0.067 Uiso 1 1 calc R . . . .
H16B H 0.3482 0.8909 0.3300 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4240(4) 1.0603(4) 0.3184(4) 0.0763(12) Uani 1 1 d . U . . .
H17A H 0.4832 1.0459 0.2704 0.115 Uiso 1 1 calc GR . . . .
H17B H 0.4582 1.1235 0.3693 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.3608 1.0797 0.2742 0.115 Uiso 1 1 calc GR . . . .
C18 C 0.2287(2) 0.2668(2) 0.7498(2) 0.0340(7) Uani 1 1 d . U . . .
C19 C 0.2474(3) 0.1596(2) 0.7316(2) 0.0380(7) Uani 1 1 d . U . . .
C20 C 0.3561(3) 0.1354(3) 0.7481(3) 0.0441(7) Uani 1 1 d . U . . .
H20 H 0.3648 0.0599 0.7370 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4496(3) 0.2188(3) 0.7797(2) 0.0419(7) Uani 1 1 d . U . . .
H21 H 0.5238 0.2019 0.7868 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4381(3) 0.3309(2) 0.8024(2) 0.0361(7) Uani 1 1 d . U . . .
C23 C 0.3248(2) 0.3533(2) 0.7919(2) 0.0324(6) Uani 1 1 d . U . . .
C24 C 0.3141(3) 0.4617(2) 0.8264(2) 0.0379(7) Uani 1 1 d . U . . .
H24 H 0.2393 0.4775 0.8247 0.046 Uiso 1 1 calc R . . . .
C25 C 0.4060(3) 0.5444(3) 0.8619(2) 0.0439(7) Uani 1 1 d . U . . .
H25 H 0.3943 0.6157 0.8861 0.053 Uiso 1 1 calc R . . . .
C26 C 0.5190(3) 0.5254(3) 0.8632(2) 0.0401(7) Uani 1 1 d . U . . .
C27 C 0.5350(2) 0.4201(2) 0.8355(2) 0.0360(7) Uani 1 1 d . U . . .
C28 C 0.6025(3) 0.7204(3) 0.9142(3) 0.0520(8) Uani 1 1 d . U . . .
H28A H 0.5477 0.7205 0.9728 0.062 Uiso 1 1 calc R . . . .
H28B H 0.5720 0.7511 0.8475 0.062 Uiso 1 1 calc R . . . .
C29 C 0.7202(4) 0.7920(3) 0.9491(3) 0.0639(10) Uani 1 1 d . U . . .
H29A H 0.7122 0.8696 0.9679 0.077 Uiso 1 1 calc R . . . .
H29B H 0.7486 0.7601 1.0161 0.077 Uiso 1 1 calc R . . . .
C30 C 0.8081(4) 0.7996(4) 0.8651(3) 0.0647(10) Uani 1 1 d . U . . .
H30A H 0.7778 0.8266 0.7963 0.078 Uiso 1 1 calc R . . . .
H30B H 0.8210 0.7229 0.8502 0.078 Uiso 1 1 calc R . . . .
C31 C 0.9232(4) 0.8791(4) 0.8997(4) 0.0830(13) Uani 1 1 d . U . . .
H31A H 0.9796 0.8761 0.8442 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.9516 0.8555 0.9699 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.9127 0.9568 0.9071 0.125 Uiso 1 1 calc GR . . . .
C33 C 0.6554(3) 0.4007(3) 0.8334(2) 0.0406(7) Uani 1 1 d . U . . .
H6A H 0.7080 0.4573 0.8825 0.049 Uiso 0.5 1 calc R . P . .
H6B H 0.6556 0.3243 0.8611 0.049 Uiso 0.5 1 calc R . P . .
C34 C 0.8063(3) 0.4020(2) 0.7034(2) 0.0372(7) Uani 1 1 d . U . . .
H5A H 0.8169 0.3253 0.7208 0.045 Uiso 0.5 1 calc R . P . .
H5B H 0.8632 0.4576 0.7498 0.045 Uiso 0.5 1 calc R . P . .
O7 O 0.5501(10) 0.4726(14) 0.5528(11) 0.181(5) Uani 0.5 1 d D U P A -1
N2 N 0.4713(6) 0.5779(5) 0.4641(6) 0.0376(6) Uani 0.5 1 d D U P A -1
H2 H 0.4707 0.5801 0.3923 0.045 Uiso 0.5 1 calc R . P A -1
C35 C 0.4077(12) 0.3470(9) 0.5029(11) 0.1226(18) Uani 0.5 1 d D U P A -1
H35A H 0.3944 0.3430 0.4232 0.184 Uiso 0.5 1 calc GR . P A -1
H35B H 0.3363 0.3101 0.5372 0.184 Uiso 0.5 1 calc GR . P A -1
H35C H 0.4692 0.3082 0.5233 0.184 Uiso 0.5 1 calc GR . P A -1
C36 C 0.4454(11) 0.4767(10) 0.5433(11) 0.1226(18) Uani 0.5 1 d D U P A -1
C37 C 0.4940(12) 0.6578(10) 0.5392(11) 0.1226(18) Uani 0.5 1 d D U P A -1
H37A H 0.5758 0.6981 0.5327 0.147 Uiso 0.5 1 calc R . P A -1
H37B H 0.4895 0.6202 0.6106 0.147 Uiso 0.5 1 calc R . P A -1
C38 C 0.4240(11) 0.7473(11) 0.5453(11) 0.1226(18) Uani 0.5 1 d D U P A -1
H38A H 0.3960 0.7616 0.4716 0.184 Uiso 0.5 1 calc GR . P A -1
H38B H 0.4728 0.8176 0.5775 0.184 Uiso 0.5 1 calc GR . P A -1
H38C H 0.3579 0.7207 0.5909 0.184 Uiso 0.5 1 calc GR . 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
C4 O1 C1 119.6(2) . .
C19 O2 C1 116.8(2) . .
C12 O3 C14 118.9(2) . .
C26 O4 C28 118.4(3) . .
C33 N1 H1 117.9 . .
C34 N1 H1 117.9 . .
C34 N1 C33 124.1(2) . .
O1 C1 O2 108.9(2) . .
O1 C1 H1A 108.1 . .
O1 C1 C2 112.7(2) . .
O2 C1 H1A 108.1 . .
O2 C1 C2 110.8(2) . .
C2 C1 H1A 108.1 . .
C1 C2 H2A 110.3 . .
C1 C2 H2B 110.3 . .
C1 C2 C3 107.1(2) . .
H2A C2 H2B 108.5 . .
C3 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
C2 C3 H3 110.5 . .
C2 C3 C5 107.6(2) . .
C2 C3 C18 108.9(2) . .
C5 C3 H3 110.5 . .
C18 C3 H3 110.5 . .
C18 C3 C5 108.8(2) . .
O1 C4 C9 114.3(2) . .
C5 C4 O1 123.6(3) . .
C5 C4 C9 122.1(3) . .
C4 C5 C3 116.8(2) . .
C4 C5 C6 117.6(3) . .
C6 C5 C3 125.5(2) . .
C7 C6 C5 120.0(2) . .
C10 C6 C5 122.8(3) . .
C10 C6 C7 117.2(3) . .
C6 C7 C13 119.8(3) . .
C8 C7 C6 119.1(3) . .
C8 C7 C13 121.2(3) . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.8 . .
C4 C9 H9 119.7 . .
C8 C9 C4 120.7(3) . .
C8 C9 H9 119.7 . .
C6 C10 H10 119.0 . .
C11 C10 C6 122.0(3) . .
C11 C10 H10 119.0 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.3(3) . .
C12 C11 H11 119.9 . .
O3 C12 C11 123.0(3) . .
C13 C12 O3 116.5(3) . .
C13 C12 C11 120.4(3) . .
C7 C13 C34 118.7(3) . 2_666
C12 C13 C7 120.1(3) . .
C12 C13 C34 121.2(3) . 2_666
O3 C14 H14A 110.5 . .
O3 C14 H14B 110.5 . .
O3 C14 C15 106.2(3) . .
H14A C14 H14B 108.7 . .
C15 C14 H14A 110.5 . .
C15 C14 H14B 110.5 . .
C14 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C16 C15 C14 114.1(3) . .
C16 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C15 C16 H16A 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C17 C16 C15 113.3(3) . .
C17 C16 H16A 108.9 . .
C17 C16 H16B 108.9 . .
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 . .
C19 C18 C3 118.8(3) . .
C19 C18 C23 117.6(3) . .
C23 C18 C3 123.6(2) . .
O2 C19 C20 114.2(2) . .
C18 C19 O2 123.5(3) . .
C18 C19 C20 122.3(3) . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.8 . .
C20 C21 H21 119.5 . .
C20 C21 C22 120.9(3) . .
C22 C21 H21 119.5 . .
C21 C22 C23 118.1(3) . .
C21 C22 C27 122.0(3) . .
C23 C22 C27 119.9(3) . .
C22 C23 C18 120.2(3) . .
C24 C23 C18 123.1(3) . .
C24 C23 C22 116.7(3) . .
C23 C24 H24 118.6 . .
C25 C24 C23 122.7(3) . .
C25 C24 H24 118.6 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.5(3) . .
C26 C25 H25 119.8 . .
O4 C26 C25 123.3(3) . .
C27 C26 O4 117.0(3) . .
C27 C26 C25 119.8(3) . .
C22 C27 C33 119.9(3) . .
C26 C27 C22 120.1(3) . .
C26 C27 C33 119.8(3) . .
O4 C28 H28A 110.2 . .
O4 C28 H28B 110.2 . .
O4 C28 C29 107.7(3) . .
H28A C28 H28B 108.5 . .
C29 C28 H28A 110.2 . .
C29 C28 H28B 110.2 . .
C28 C29 H29A 108.7 . .
C28 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C30 C29 C28 114.3(3) . .
C30 C29 H29A 108.7 . .
C30 C29 H29B 108.7 . .
C29 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
C29 C30 C31 112.9(3) . .
H30A C30 H30B 107.8 . .
C31 C30 H30A 109.0 . .
C31 C30 H30B 109.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C33 C27 111.5(2) . .
N1 C33 H6A 109.3 . .
N1 C33 H6B 109.3 . .
C27 C33 H6A 109.3 . .
C27 C33 H6B 109.3 . .
H6A C33 H6B 108.0 . .
N1 C34 C13 113.0(2) . 2_666
N1 C34 H5A 109.0 . .
N1 C34 H5B 109.0 . .
C13 C34 H5A 109.0 2_666 .
C13 C34 H5B 109.0 2_666 .
H5A C34 H5B 107.8 . .
C36 N2 H2 131.7 . .
C37 N2 H2 131.7 . .
C37 N2 C36 96.5(9) . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
O7 C36 N2 92.5(10) . .
O7 C36 C35 91.9(11) . .
N2 C36 C35 123.5(10) . .
N2 C37 H37A 107.0 . .
N2 C37 H37B 107.0 . .
N2 C37 C38 121.5(11) . .
H37A C37 H37B 106.7 . .
C38 C37 H37A 107.0 . .
C38 C37 H37B 107.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
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(4) .
O1 C4 1.381(4) .
O2 C1 1.420(4) .
O2 C19 1.390(4) .
O3 C12 1.374(4) .
O3 C14 1.438(4) .
O4 C26 1.361(4) .
O4 C28 1.438(4) .
N1 H1 0.8800 .
N1 C33 1.387(4) .
N1 C34 1.381(4) .
C1 H1A 1.0000 .
C1 C2 1.515(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.521(4) .
C3 H3 1.0000 .
C3 C5 1.518(4) .
C3 C18 1.519(4) .
C4 C5 1.381(4) .
C4 C9 1.406(4) .
C5 C6 1.433(4) .
C6 C7 1.425(4) .
C6 C10 1.418(4) .
C7 C8 1.417(4) .
C7 C13 1.431(4) .
C8 H8 0.9500 .
C8 C9 1.353(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C10 C11 1.357(4) .
C11 H11 0.9500 .
C11 C12 1.412(4) .
C12 C13 1.361(4) .
C13 C34 1.503(4) 2_666
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.513(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.509(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.506(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.381(4) .
C18 C23 1.433(4) .
C19 C20 1.395(5) .
C20 H20 0.9500 .
C20 C21 1.358(4) .
C21 H21 0.9500 .
C21 C22 1.418(4) .
C22 C23 1.432(4) .
C22 C27 1.427(4) .
C23 C24 1.407(4) .
C24 H24 0.9500 .
C24 C25 1.352(4) .
C25 H25 0.9500 .
C25 C26 1.412(5) .
C26 C27 1.369(5) .
C27 C33 1.503(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.508(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.487(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.520(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H6A 0.9900 .
C33 H6B 0.9900 .
C34 C13 1.503(4) 2_666
C34 H5A 0.9900 .
C34 H5B 0.9900 .
O7 C36 1.256(12) .
N2 H2 0.8800 .
N2 C36 1.557(15) .
N2 C37 1.298(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 C36 1.596(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.511(12) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
