#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:14:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107096.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_7107096
loop_
_publ_author_name
'Marc Vidal'
'Vanessa Kairouz'
'Christine DeWolf'
'Andreea R. Schmitzer'
_publ_section_title
;
 A Molecular Chalice with Hydrophobic Walls and Hydrophilic Rim:
 Self-assembly and Complexation Properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              12834
_journal_paper_doi               10.1039/c1cc15125h
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C40 H38 N4 O8'
_chemical_formula_sum            'C40 H38 N4 O8'
_chemical_formula_weight         702.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.151(2)
_cell_angle_beta                 92.589(2)
_cell_angle_gamma                99.426(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4941(4)
_cell_length_b                   14.0115(6)
_cell_length_c                   14.3666(6)
_cell_measurement_reflns_used    7744
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.37
_cell_measurement_theta_min      3.17
_cell_volume                     1636.46(13)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26274
_diffrn_reflns_theta_full        67.80
_diffrn_reflns_theta_max         67.80
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3876
_reflns_number_total             5140
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc15125h.txt
_cod_data_source_block           schm26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (61 time).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (92
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (145 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1636.46(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107096
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.5474(2) 0.61638(9) 0.35159(9) 0.0536(4) Uani 1 1 d .
O2 O 0.28932(17) 0.64986(9) 0.24767(9) 0.0492(4) Uani 1 1 d .
O3 O 0.28622(18) 0.66943(10) 0.04990(9) 0.0544(4) Uani 1 1 d .
O4 O 0.57085(19) 0.68695(9) -0.07282(8) 0.0476(4) Uani 1 1 d .
O5 O 0.78631(18) 0.62280(8) 0.02045(9) 0.0485(4) Uani 1 1 d .
O6 O 0.7297(2) 0.53267(11) 0.19336(10) 0.0668(5) Uani 1 1 d .
O7 O 0.98838(18) 0.89610(9) 0.34268(8) 0.0478(4) Uani 1 1 d .
O8 O 0.50049(17) 1.00247(9) 0.13799(8) 0.0463(4) Uani 1 1 d .
N1 N 0.84590(19) 1.02426(10) 0.38779(9) 0.0346(4) Uani 1 1 d .
N2 N 0.62195(18) 1.05084(10) 0.29167(9) 0.0342(4) Uani 1 1 d .
N3 N 0.76780(18) 1.07521(10) 0.17158(9) 0.0339(4) Uani 1 1 d .
N4 N 0.97201(19) 1.01273(10) 0.25456(9) 0.0348(4) Uani 1 1 d .
C1 C 0.5329(3) 0.71290(12) 0.35362(12) 0.0418(5) Uani 1 1 d .
C2 C 0.4047(3) 0.72810(13) 0.29883(12) 0.0422(5) Uani 1 1 d .
C3 C 0.3424(3) 0.58277(13) 0.16847(13) 0.0490(5) Uani 1 1 d .
H39A H 0.2507 0.5298 0.1382 0.059 Uiso 1 1 calc R
H39B H 0.4250 0.5506 0.1935 0.059 Uiso 1 1 calc R
C4 C 0.4101(3) 0.63256(14) 0.09370(13) 0.0480(5) Uani 1 1 d .
H38A H 0.4982 0.6882 0.1235 0.058 Uiso 1 1 calc R
H38B H 0.4538 0.5843 0.0446 0.058 Uiso 1 1 calc R
C5 C 0.3405(3) 0.74817(14) 0.00602(13) 0.0497(5) Uani 1 1 d .
H40A H 0.4183 0.7995 0.0520 0.060 Uiso 1 1 calc R
H40B H 0.2483 0.7791 -0.0082 0.060 Uiso 1 1 calc R
C6 C 0.4186(3) 0.71618(15) -0.08570(13) 0.0518(6) Uani 1 1 d .
H35A H 0.3451 0.6596 -0.1288 0.062 Uiso 1 1 calc R
H35B H 0.4331 0.7719 -0.1181 0.062 Uiso 1 1 calc R
C7 C 0.6915(2) 0.75849(13) -0.01912(11) 0.0405(5) Uani 1 1 d .
C8 C 0.8084(2) 0.72377(12) 0.03045(12) 0.0400(5) Uani 1 1 d .
C9 C 0.8923(3) 0.58422(14) 0.07713(13) 0.0492(5) Uani 1 1 d .
H36A H 1.0037 0.6157 0.0719 0.059 Uiso 1 1 calc R
H36B H 0.8825 0.5118 0.0493 0.059 Uiso 1 1 calc R
C10 C 0.8647(3) 0.59973(15) 0.18145(14) 0.0588(6) Uani 1 1 d .
H48A H 0.9599 0.5894 0.2177 0.071 Uiso 1 1 calc R
H48B H 0.8483 0.6689 0.2070 0.071 Uiso 1 1 calc R
C11 C 0.7287(3) 0.51045(15) 0.28573(14) 0.0611(6) Uani 1 1 d .
H51A H 0.8314 0.4900 0.3004 0.073 Uiso 1 1 calc R
H51B H 0.6418 0.4533 0.2833 0.073 Uiso 1 1 calc R
C12 C 0.7058(3) 0.59539(15) 0.36517(15) 0.0564(6) Uani 1 1 d .
H42A H 0.7199 0.5780 0.4277 0.068 Uiso 1 1 calc R
H42B H 0.7866 0.6550 0.3653 0.068 Uiso 1 1 calc R
C13 C 0.7542(2) 0.97752(12) 0.45524(11) 0.0391(5) Uani 1 1 d .
H12A H 0.7043 1.0281 0.4977 0.047 Uiso 1 1 calc R
H12B H 0.8284 0.9534 0.4959 0.047 Uiso 1 1 calc R
C14 C 0.6248(2) 0.89122(12) 0.40454(11) 0.0376(5) Uani 1 1 d .
C15 C 0.6404(3) 0.79516(13) 0.40731(11) 0.0411(5) Uani 1 1 d .
H20 H 0.7261 0.7850 0.4466 0.049 Uiso 1 1 calc R
C16 C 0.3866(2) 0.82437(13) 0.29800(12) 0.0416(5) Uani 1 1 d .
H22 H 0.2970 0.8345 0.2619 0.050 Uiso 1 1 calc R
C17 C 0.4965(2) 0.90661(12) 0.34879(11) 0.0377(5) Uani 1 1 d .
C18 C 0.4860(2) 1.01067(12) 0.33860(12) 0.0382(5) Uani 1 1 d .
H21A H 0.3852 1.0089 0.3004 0.046 Uiso 1 1 calc R
H21B H 0.4841 1.0548 0.4029 0.046 Uiso 1 1 calc R
C19 C 1.0544(2) 0.96726(13) 0.17342(11) 0.0384(5) Uani 1 1 d .
H31A H 1.1355 0.9324 0.1960 0.046 Uiso 1 1 calc R
H31B H 1.1105 1.0197 0.1446 0.046 Uiso 1 1 calc R
C20 C 0.9361(2) 0.89440(12) 0.09914(11) 0.0365(5) Uani 1 1 d .
C21 C 0.9309(2) 0.79218(12) 0.08706(12) 0.0382(5) Uani 1 1 d .
H33 H 1.0130 0.7693 0.1184 0.046 Uiso 1 1 calc R
C22 C 0.6999(2) 0.85956(13) -0.00970(11) 0.0403(5) Uani 1 1 d .
H15 H 0.6231 0.8825 -0.0452 0.048 Uiso 1 1 calc R
C23 C 0.8193(2) 0.92839(12) 0.05110(11) 0.0367(5) Uani 1 1 d .
C24 C 0.8088(2) 1.03829(12) 0.07263(11) 0.0387(5) Uani 1 1 d .
H19A H 0.9128 1.0770 0.0633 0.046 Uiso 1 1 calc R
H19B H 0.7264 1.0490 0.0269 0.046 Uiso 1 1 calc R
C25 C 0.7794(2) 1.09232(11) 0.34097(10) 0.0331(4) Uani 1 1 d .
C26 C 0.6173(2) 1.03750(12) 0.19447(11) 0.0350(4) Uani 1 1 d .
C27 C 0.8872(2) 1.09493(11) 0.25279(11) 0.0325(4) Uani 1 1 d .
C28 C 0.9390(2) 0.96868(12) 0.32874(11) 0.0363(5) Uani 1 1 d .
C29 C 0.7847(3) 1.37964(15) 0.52864(15) 0.0621(7) Uani 1 1 d .
H50 H 0.7880 1.4440 0.5691 0.074 Uiso 1 1 calc R
C30 C 0.8751(3) 1.31554(16) 0.55482(14) 0.0579(6) Uani 1 1 d .
H41 H 0.9393 1.3354 0.6142 0.069 Uiso 1 1 calc R
C31 C 0.8737(3) 1.22263(14) 0.49569(12) 0.0469(5) Uani 1 1 d .
H45 H 0.9371 1.1791 0.5143 0.056 Uiso 1 1 calc R
C32 C 0.7800(2) 1.19296(12) 0.40942(11) 0.0360(5) Uani 1 1 d .
C33 C 0.6872(3) 1.25705(13) 0.38460(13) 0.0480(5) Uani 1 1 d .
H28 H 0.6207 1.2370 0.3261 0.058 Uiso 1 1 calc R
C34 C 0.6903(3) 1.35021(14) 0.44427(15) 0.0570(6) Uani 1 1 d .
H43 H 0.6263 1.3938 0.4263 0.068 Uiso 1 1 calc R
C35 C 1.2243(3) 1.36740(17) 0.28171(19) 0.0719(8) Uani 1 1 d .
H47 H 1.2991 1.4273 0.2882 0.086 Uiso 1 1 calc R
C36 C 1.2559(3) 1.29699(18) 0.32925(19) 0.0729(7) Uani 1 1 d .
H52 H 1.3520 1.3091 0.3699 0.087 Uiso 1 1 calc R
C37 C 1.1484(3) 1.20834(15) 0.31819(15) 0.0569(6) Uani 1 1 d .
H44 H 1.1725 1.1594 0.3501 0.068 Uiso 1 1 calc R
C38 C 1.0066(2) 1.19088(12) 0.26107(11) 0.0378(5) Uani 1 1 d .
C39 C 0.9752(3) 1.26353(14) 0.21571(14) 0.0533(6) Uani 1 1 d .
H46 H 0.8771 1.2534 0.1774 0.064 Uiso 1 1 calc R
C40 C 1.0839(4) 1.35042(16) 0.22500(18) 0.0699(7) Uani 1 1 d .
H49 H 1.0613 1.3988 0.1919 0.084 Uiso 1 1 calc R
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_publ_flag
C1 O1 C12 117.86(15) y
C2 O2 C3 116.09(15) y
C5 O3 C4 114.84(16) y
C7 O4 C6 116.81(15) y
C8 O5 C9 118.19(14) y
C10 O6 C11 114.57(17) y
C28 N1 C25 111.79(12) y
C28 N1 C13 118.20(14) y
C25 N1 C13 120.48(15) y
C26 N2 C25 114.05(14) y
C26 N2 C18 121.85(14) y
C25 N2 C18 123.30(13) y
C26 N3 C27 111.57(12) y
C26 N3 C24 117.28(13) y
C27 N3 C24 120.94(15) y
C28 N4 C27 113.80(14) y
C28 N4 C19 122.12(15) y
C27 N4 C19 122.66(13) y
O1 C1 C2 117.65(16) y
O1 C1 C15 123.19(19) y
C2 C1 C15 119.16(17) y
C16 C2 O2 118.43(19) y
C16 C2 C1 119.49(16) y
O2 C2 C1 122.02(17) y
O2 C3 C4 113.64(15) y
O2 C3 H39A 108.8 ?
C4 C3 H39A 108.8 ?
O2 C3 H39B 108.8 ?
C4 C3 H39B 108.8 ?
H39A C3 H39B 107.7 ?
O3 C4 C3 109.01(17) y
O3 C4 H38A 109.9 ?
C3 C4 H38A 109.9 ?
O3 C4 H38B 109.9 ?
C3 C4 H38B 109.9 ?
H38A C4 H38B 108.3 ?
O3 C5 C6 113.95(16) y
O3 C5 H40A 108.8 ?
C6 C5 H40A 108.8 ?
O3 C5 H40B 108.8 ?
C6 C5 H40B 108.8 ?
H40A C5 H40B 107.7 ?
O4 C6 C5 114.64(16) y
O4 C6 H35A 108.6 ?
C5 C6 H35A 108.6 ?
O4 C6 H35B 108.6 ?
C5 C6 H35B 108.6 ?
H35A C6 H35B 107.6 ?
O4 C7 C22 123.92(19) y
O4 C7 C8 116.16(16) y
C22 C7 C8 119.89(16) y
O5 C8 C21 125.23(18) y
O5 C8 C7 115.86(16) y
C21 C8 C7 118.86(16) y
O5 C9 C10 115.61(18) y
O5 C9 H36A 108.4 ?
C10 C9 H36A 108.4 ?
O5 C9 H36B 108.4 ?
C10 C9 H36B 108.4 ?
H36A C9 H36B 107.4 ?
O6 C10 C9 109.96(16) y
O6 C10 H48A 109.7 ?
C9 C10 H48A 109.7 ?
O6 C10 H48B 109.7 ?
C9 C10 H48B 109.7 ?
H48A C10 H48B 108.2 ?
O6 C11 C12 114.04(17) y
O6 C11 H51A 108.7 ?
C12 C11 H51A 108.7 ?
O6 C11 H51B 108.7 ?
C12 C11 H51B 108.7 ?
H51A C11 H51B 107.6 ?
O1 C12 C11 109.15(18) y
O1 C12 H42A 109.8 ?
C11 C12 H42A 109.8 ?
O1 C12 H42B 109.8 ?
C11 C12 H42B 109.8 ?
H42A C12 H42B 108.3 ?
N1 C13 C14 112.44(12) y
N1 C13 H12A 109.1 ?
C14 C13 H12A 109.1 ?
N1 C13 H12B 109.1 ?
C14 C13 H12B 109.1 ?
H12A C13 H12B 107.8 ?
C15 C14 C17 119.49(16) y
C15 C14 C13 119.51(18) y
C17 C14 C13 120.81(16) y
C14 C15 C1 121.38(19) y
C14 C15 H20 119.3 ?
C1 C15 H20 119.3 ?
C2 C16 C17 121.6(2) y
C2 C16 H22 119.2 ?
C17 C16 H22 119.2 ?
C16 C17 C14 118.82(17) y
C16 C17 C18 121.14(18) y
C14 C17 C18 119.88(15) y
N2 C18 C17 111.10(15) y
N2 C18 H21A 109.4 ?
C17 C18 H21A 109.4 ?
N2 C18 H21B 109.4 ?
C17 C18 H21B 109.4 ?
H21A C18 H21B 108 ?
N4 C19 C20 110.17(15) y
N4 C19 H31A 109.6 ?
C20 C19 H31A 109.6 ?
N4 C19 H31B 109.6 ?
C20 C19 H31B 109.6 ?
H31A C19 H31B 108.1 ?
C23 C20 C21 119.77(16) y
C23 C20 C19 119.72(15) y
C21 C20 C19 120.03(17) y
C8 C21 C20 121.14(19) y
C8 C21 H33 119.4 ?
C20 C21 H33 119.4 ?
C7 C22 C23 120.99(19) y
C7 C22 H15 119.5 ?
C23 C22 H15 119.5 ?
C20 C23 C22 119.23(16) y
C20 C23 C24 120.96(15) y
C22 C23 C24 119.43(18) y
N3 C24 C23 111.98(12) y
N3 C24 H19A 109.2 ?
C23 C24 H19A 109.2 ?
N3 C24 H19B 109.2 ?
C23 C24 H19B 109.2 ?
H19A C24 H19B 107.9 ?
N2 C25 N1 113.45(12) y
N2 C25 C32 111.13(15) y
N1 C25 C32 112.22(13) y
N2 C25 C27 101.49(12) y
N1 C25 C27 102.58(14) y
C32 C25 C27 115.34(12) y
O8 C26 N2 126.18(16) y
O8 C26 N3 125.68(14) y
N2 C26 N3 108.08(15) y
N3 C27 N4 114.04(13) y
N3 C27 C38 112.43(13) y
N4 C27 C38 110.08(15) y
N3 C27 C25 102.59(14) y
N4 C27 C25 101.40(12) y
C38 C27 C25 115.76(13) y
O7 C28 N4 126.06(17) y
O7 C28 N1 125.99(15) y
N4 C28 N1 107.88(15) y
C34 C29 C30 119.54(19) y
C34 C29 H50 120.2 ?
C30 C29 H50 120.2 ?
C29 C30 C31 120.7(2) y
C29 C30 H41 119.7 ?
C31 C30 H41 119.7 ?
C30 C31 C32 120.0(2) y
C30 C31 H45 120 ?
C32 C31 H45 120 ?
C33 C32 C31 118.88(16) y
C33 C32 C25 119.67(15) y
C31 C32 C25 121.45(18) y
C32 C33 C34 120.56(19) y
C32 C33 H28 119.7 ?
C34 C33 H28 119.7 ?
C29 C34 C33 120.3(2) y
C29 C34 H43 119.9 ?
C33 C34 H43 119.9 ?
C40 C35 C36 119.4(2) y
C40 C35 H47 120.3 ?
C36 C35 H47 120.3 ?
C35 C36 C37 120.4(2) y
C35 C36 H52 119.8 ?
C37 C36 H52 119.8 ?
C38 C37 C36 120.4(2) y
C38 C37 H44 119.8 ?
C36 C37 H44 119.8 ?
C39 C38 C37 118.34(17) y
C39 C38 C27 121.96(18) y
C37 C38 C27 119.66(16) y
C40 C39 C38 121.1(2) y
C40 C39 H46 119.4 ?
C38 C39 H46 119.4 ?
C35 C40 C39 120.3(2) y
C35 C40 H49 119.9 ?
C39 C40 H49 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.372(2) y
O1 C12 1.437(3) y
O2 C2 1.385(2) y
O2 C3 1.442(2) y
O3 C5 1.415(2) y
O3 C4 1.427(3) y
O4 C7 1.375(2) y
O4 C6 1.436(3) y
O5 C8 1.370(2) y
O5 C9 1.435(3) y
O6 C10 1.402(3) y
O6 C11 1.430(2) y
O7 C28 1.214(2) y
O8 C26 1.212(2) y
N1 C28 1.383(2) y
N1 C25 1.454(2) y
N1 C13 1.471(2) y
N2 C26 1.364(2) y
N2 C25 1.450(2) y
N2 C18 1.461(2) y
N3 C26 1.385(2) y
N3 C27 1.456(2) y
N3 C24 1.476(2) y
N4 C28 1.366(2) y
N4 C27 1.459(2) y
N4 C19 1.462(2) y
C1 C2 1.387(3) y
C1 C15 1.395(2) y
C2 C16 1.385(3) y
C3 C4 1.495(2) y
C3 H39a 0.99 ?
C3 H39b 0.99 ?
C4 H38a 0.99 ?
C4 H38b 0.99 ?
C5 C6 1.512(3) y
C5 H40a 0.99 ?
C5 H40b 0.99 ?
C6 H35a 0.99 ?
C6 H35b 0.99 ?
C7 C22 1.381(2) y
C7 C8 1.407(3) y
C8 C21 1.380(3) y
C9 C10 1.500(3) y
C9 H36a 0.99 ?
C9 H36b 0.99 ?
C10 H48a 0.99 ?
C10 H48b 0.99 ?
C11 C12 1.495(3) y
C11 H51a 0.99 ?
C11 H51b 0.99 ?
C12 H42a 0.99 ?
C12 H42b 0.99 ?
C13 C14 1.514(2) y
C13 H12a 0.99 ?
C13 H12b 0.99 ?
C14 C15 1.383(2) y
C14 C17 1.397(3) y
C15 H20 0.95 ?
C16 C17 1.391(2) y
C16 H22 0.95 ?
C17 C18 1.515(2) y
C18 H21a 0.99 ?
C18 H21b 0.99 ?
C19 C20 1.504(2) y
C19 H31a 0.99 ?
C19 H31b 0.99 ?
C20 C23 1.389(3) y
C20 C21 1.396(2) y
C21 H33 0.95 ?
C22 C23 1.392(2) y
C22 H15 0.95 ?
C23 C24 1.518(2) y
C24 H19a 0.99 ?
C24 H19b 0.99 ?
C25 C32 1.524(2) y
C25 C27 1.600(2) y
C27 C38 1.523(2) y
C29 C34 1.363(3) y
C29 C30 1.375(3) y
C29 H50 0.95 ?
C30 C31 1.381(3) y
C30 H41 0.95 ?
C31 C32 1.382(3) y
C31 H45 0.95 ?
C32 C33 1.381(3) y
C33 C34 1.385(3) y
C33 H28 0.95 ?
C34 H43 0.95 ?
C35 C40 1.368(4) y
C35 C36 1.374(4) y
C35 H47 0.95 ?
C36 C37 1.389(3) y
C36 H52 0.95 ?
C37 C38 1.381(3) y
C37 H44 0.95 ?
C38 C39 1.381(3) y
C39 C40 1.378(3) y
C39 H46 0.95 ?
C40 H49 0.95 ?
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_publ_flag
C12 O1 C1 C2 149.98(17) y
C12 O1 C1 C15 -29.7(2) y
C3 O2 C2 C16 115.92(19) y
C3 O2 C2 C1 -66.9(2) y
O1 C1 C2 C16 -179.27(15) y
C15 C1 C2 C16 0.4(3) y
O1 C1 C2 O2 3.6(2) y
C15 C1 C2 O2 -176.75(15) y
C2 O2 C3 C4 -59.4(2) y
C5 O3 C4 C3 157.20(15) y
O2 C3 C4 O3 -64.9(2) y
C4 O3 C5 C6 71.9(2) y
C7 O4 C6 C5 -61.9(2) y
O3 C5 C6 O4 -69.5(2) y
C6 O4 C7 C22 -26.7(2) y
C6 O4 C7 C8 151.28(15) y
C9 O5 C8 C21 3.9(2) y
C9 O5 C8 C7 -173.68(15) y
O4 C7 C8 O5 -1.0(2) y
C22 C7 C8 O5 177.03(15) y
O4 C7 C8 C21 -178.77(15) y
C22 C7 C8 C21 -0.7(2) y
C8 O5 C9 C10 74.2(2) y
C11 O6 C10 C9 155.03(19) y
O5 C9 C10 O6 75.9(2) y
C10 O6 C11 C12 69.7(3) y
C1 O1 C12 C11 -128.53(16) y
O6 C11 C12 O1 66.6(2) y
C28 N1 C13 C14 -65.5(2) y
C25 N1 C13 C14 78.00(19) y
N1 C13 C14 C15 110.59(18) y
N1 C13 C14 C17 -64.3(2) y
C17 C14 C15 C1 1.7(3) y
C13 C14 C15 C1 -173.30(15) y
O1 C1 C15 C14 177.50(16) y
C2 C1 C15 C14 -2.2(3) y
O2 C2 C16 C17 179.09(15) y
C1 C2 C16 C17 1.8(3) y
C2 C16 C17 C14 -2.3(3) y
C2 C16 C17 C18 173.06(15) y
C15 C14 C17 C16 0.5(2) y
C13 C14 C17 C16 175.45(15) y
C15 C14 C17 C18 -174.88(15) y
C13 C14 C17 C18 0.0(2) y
C26 N2 C18 C17 90.0(2) y
C25 N2 C18 C17 -79.08(19) y
C16 C17 C18 N2 -112.68(18) y
C14 C17 C18 N2 62.64(19) y
C28 N4 C19 C20 85.2(2) y
C27 N4 C19 C20 -80.34(18) y
N4 C19 C20 C23 64.88(19) y
N4 C19 C20 C21 -107.16(18) y
O5 C8 C21 C20 -174.54(15) y
C7 C8 C21 C20 3.0(2) y
C23 C20 C21 C8 -2.1(2) y
C19 C20 C21 C8 169.90(16) y
O4 C7 C22 C23 175.50(16) y
C8 C7 C22 C23 -2.4(2) y
C21 C20 C23 C22 -1.0(2) y
C19 C20 C23 C22 -173.04(15) y
C21 C20 C23 C24 171.87(14) y
C19 C20 C23 C24 -0.2(2) y
C7 C22 C23 C20 3.2(2) y
C7 C22 C23 C24 -169.71(15) y
C26 N3 C24 C23 -66.1(2) y
C27 N3 C24 C23 76.21(19) y
C20 C23 C24 N3 -64.8(2) y
C22 C23 C24 N3 108.00(18) y
C26 N2 C25 N1 -114.47(15) y
C18 N2 C25 N1 55.4(2) y
C26 N2 C25 C32 117.98(15) y
C18 N2 C25 C32 -72.15(18) y
C26 N2 C25 C27 -5.17(17) y
C18 N2 C25 C27 164.71(15) y
C28 N1 C25 N2 92.25(17) y
C13 N1 C25 N2 -53.42(18) y
C28 N1 C25 C32 -140.76(15) y
C13 N1 C25 C32 73.57(18) y
C28 N1 C25 C27 -16.36(17) y
C13 N1 C25 C27 -162.04(12) y
C25 N2 C26 O8 178.60(17) y
C18 N2 C26 O8 8.6(3) y
C25 N2 C26 N3 -4.12(19) y
C18 N2 C26 N3 -174.16(15) y
C27 N3 C26 O8 -169.78(17) y
C24 N3 C26 O8 -24.1(3) y
C27 N3 C26 N2 12.92(19) y
C24 N3 C26 N2 158.59(14) y
C26 N3 C27 N4 93.37(17) y
C24 N3 C27 N4 -50.88(18) y
C26 N3 C27 C38 -140.42(15) y
C24 N3 C27 C38 75.34(18) y
C26 N3 C27 C25 -15.39(17) y
C24 N3 C27 C25 -159.63(13) y
C28 N4 C27 N3 -112.64(15) y
C19 N4 C27 N3 54.0(2) y
C28 N4 C27 C38 119.92(15) y
C19 N4 C27 C38 -73.41(18) y
C28 N4 C27 C25 -3.15(17) y
C19 N4 C27 C25 163.51(14) y
N2 C25 C27 N3 11.78(15) y
N1 C25 C27 N3 129.26(13) y
C32 C25 C27 N3 -108.44(16) y
N2 C25 C27 N4 -106.31(14) y
N1 C25 C27 N4 11.16(15) y
C32 C25 C27 N4 133.47(15) y
N2 C25 C27 C38 134.59(15) y
N1 C25 C27 C38 -107.93(16) y
C32 C25 C27 C38 14.4(2) y
C27 N4 C28 O7 176.13(17) y
C19 N4 C28 O7 9.4(3) y
C27 N4 C28 N1 -6.80(19) y
C19 N4 C28 N1 -173.55(15) y
C25 N1 C28 O7 -167.78(17) y
C13 N1 C28 O7 -21.2(3) y
C25 N1 C28 N4 15.14(19) y
C13 N1 C28 N4 161.68(14) y
C34 C29 C30 C31 1.3(3) y
C29 C30 C31 C32 -0.4(3) y
C30 C31 C32 C33 -0.9(3) y
C30 C31 C32 C25 178.06(17) y
N2 C25 C32 C33 -35.8(2) y
N1 C25 C32 C33 -164.07(16) y
C27 C25 C32 C33 78.9(2) y
N2 C25 C32 C31 145.19(16) y
N1 C25 C32 C31 17.0(2) y
C27 C25 C32 C31 -100.02(19) y
C31 C32 C33 C34 1.2(3) y
C25 C32 C33 C34 -177.76(17) y
C30 C29 C34 C33 -1.0(3) y
C32 C33 C34 C29 -0.3(3) y
C40 C35 C36 C37 1.5(4) y
C35 C36 C37 C38 -1.5(4) y
C36 C37 C38 C39 0.0(3) y
C36 C37 C38 C27 -177.67(19) y
N3 C27 C38 C39 18.2(2) y
N4 C27 C38 C39 146.57(17) y
C25 C27 C38 C39 -99.2(2) y
N3 C27 C38 C37 -164.17(17) y
N4 C27 C38 C37 -35.8(2) y
C25 C27 C38 C37 78.4(2) y
C37 C38 C39 C40 1.6(3) y
C27 C38 C39 C40 179.18(19) y
C36 C35 C40 C39 0.0(4) y
C38 C39 C40 C35 -1.6(4) y
