#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205658.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_7205658
loop_
_publ_author_name
'Kleyn, Anneli'
'Jacobs, Tia'
'Barbour, Leonard J.'
_publ_section_title
;
 Solid-state structural studies of oxacalix[2]arene[2]naphthalene as a
 molecular tweezer
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3175
_journal_paper_doi               10.1039/c0ce00536c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C74 H50 N10 O26'
_chemical_formula_sum            'C74 H50 N10 O26'
_chemical_formula_weight         1495.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.508(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2118(13)
_cell_length_b                   21.065(2)
_cell_length_c                   13.1639(15)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.19
_cell_volume                     3171.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood&Barbour,2003)'
_computing_publication_material  'X-Seed (Barbour,2001;Atwood&Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6960
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+4.4879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                5933
_reflns_number_total             6960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00536c.txt
_cod_data_source_block           1d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     'C-2yc '
_cod_original_sg_symbol_H-M      'Cc '
_cod_database_code               7205658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.73429(15) 0.25973(8) 0.05233(15) 0.0218(4) Uani 1 1 d . . .
C2 C 0.8443(2) 0.23431(12) 0.1112(2) 0.0195(5) Uani 1 1 d . . .
C3 C 0.9414(2) 0.26279(12) 0.1042(2) 0.0202(5) Uani 1 1 d . . .
H3 H 0.9337 0.2973 0.0558 0.024 Uiso 1 1 calc R . .
C4 C 1.0541(2) 0.24094(12) 0.1691(2) 0.0196(5) Uani 1 1 d . . .
C5 C 1.1572(2) 0.26633(13) 0.1585(2) 0.0237(6) Uani 1 1 d . . .
H5 H 1.1512 0.2995 0.1080 0.028 Uiso 1 1 calc R . .
C6 C 1.2648(2) 0.24368(13) 0.2199(2) 0.0267(6) Uani 1 1 d . . .
H6 H 1.3329 0.2602 0.2102 0.032 Uiso 1 1 calc R . .
C7 C 1.2753(2) 0.19569(13) 0.2978(2) 0.0252(6) Uani 1 1 d . . .
H7 H 1.3505 0.1809 0.3417 0.030 Uiso 1 1 calc R . .
C8 C 1.1782(2) 0.17064(12) 0.3101(2) 0.0220(6) Uani 1 1 d . . .
H8 H 1.1864 0.1389 0.3635 0.026 Uiso 1 1 calc R . .
C9 C 1.0651(2) 0.19100(12) 0.2446(2) 0.0196(5) Uani 1 1 d . . .
C10 C 0.9616(2) 0.16340(12) 0.2509(2) 0.0199(5) Uani 1 1 d . . .
H10 H 0.9671 0.1301 0.3012 0.024 Uiso 1 1 calc R . .
C11 C 0.8547(2) 0.18420(12) 0.1856(2) 0.0193(5) Uani 1 1 d . . .
O12 O 0.75287(16) 0.16175(9) 0.20025(15) 0.0225(4) Uani 1 1 d . . .
C13 C 0.7011(2) 0.10700(12) 0.1536(2) 0.0204(5) Uani 1 1 d . . .
C14 C 0.5955(2) 0.09066(13) 0.1665(2) 0.0233(6) Uani 1 1 d . . .
C15 C 0.5359(2) 0.03585(13) 0.1217(2) 0.0242(6) Uani 1 1 d . . .
H15 H 0.4663 0.0245 0.1339 0.029 Uiso 1 1 calc R . .
C16 C 0.5790(2) -0.00194(12) 0.0592(2) 0.0223(6) Uani 1 1 d . . .
C17 C 0.6828(2) 0.01365(12) 0.0418(2) 0.0208(5) Uani 1 1 d . . .
C18 C 0.7460(2) 0.06674(12) 0.0929(2) 0.0188(5) Uani 1 1 d . . .
H18 H 0.8196 0.0757 0.0866 0.023 Uiso 1 1 calc R . .
O19 O 0.71735(16) -0.02315(8) -0.02618(15) 0.0234(4) Uani 1 1 d . . .
C20 C 0.7808(2) 0.00482(12) -0.0838(2) 0.0206(5) Uani 1 1 d . . .
C21 C 0.8882(2) -0.01931(12) -0.0737(2) 0.0205(5) Uani 1 1 d . . .
H21 H 0.9212 -0.0522 -0.0229 0.025 Uiso 1 1 calc R . .
C22 C 0.9503(2) 0.00430(12) -0.1381(2) 0.0204(5) Uani 1 1 d . . .
C23 C 1.0650(2) -0.01701(13) -0.1243(2) 0.0236(6) Uani 1 1 d . . .
H23 H 1.1012 -0.0482 -0.0710 0.028 Uiso 1 1 calc R . .
C24 C 1.1238(3) 0.00692(13) -0.1871(2) 0.0268(6) Uani 1 1 d . . .
H24 H 1.2009 -0.0074 -0.1762 0.032 Uiso 1 1 calc R . .
C25 C 1.0712(3) 0.05284(14) -0.2683(2) 0.0284(6) Uani 1 1 d . . .
H25 H 1.1121 0.0685 -0.3126 0.034 Uiso 1 1 calc R . .
C26 C 0.9611(3) 0.07445(13) -0.2826(2) 0.0257(6) Uani 1 1 d . . .
H26 H 0.9259 0.1051 -0.3372 0.031 Uiso 1 1 calc R . .
C27 C 0.8988(2) 0.05174(12) -0.2172(2) 0.0213(5) Uani 1 1 d . . .
C28 C 0.7872(2) 0.07575(12) -0.2269(2) 0.0223(6) Uani 1 1 d . . .
H28 H 0.7514 0.1072 -0.2798 0.027 Uiso 1 1 calc R . .
C29 C 0.7309(2) 0.05399(12) -0.1610(2) 0.0216(6) Uani 1 1 d . . .
O30 O 0.61685(16) 0.07366(9) -0.17665(16) 0.0246(4) Uani 1 1 d . . .
C31 C 0.5961(2) 0.12901(12) -0.1333(2) 0.0197(5) Uani 1 1 d . . .
C32 C 0.4788(2) 0.14527(12) -0.1551(2) 0.0204(5) Uani 1 1 d . . .
C33 C 0.4486(2) 0.19864(13) -0.1114(2) 0.0208(5) Uani 1 1 d . . .
H33 H 0.3686 0.2095 -0.1287 0.025 Uiso 1 1 calc R . .
C34 C 0.5352(2) 0.23660(12) -0.0419(2) 0.0205(5) Uani 1 1 d . . .
C35 C 0.6534(2) 0.22168(12) -0.0194(2) 0.0193(5) Uani 1 1 d . . .
C36 C 0.6828(2) 0.16900(13) -0.0687(2) 0.0204(5) Uani 1 1 d . . .
H36 H 0.7625 0.1605 -0.0580 0.024 Uiso 1 1 calc R . .
N37 N 0.4977(2) 0.29176(11) 0.00476(19) 0.0251(5) Uani 1 1 d . . .
O38 O 0.55994(17) 0.33926(9) 0.02411(17) 0.0289(5) Uani 1 1 d . . .
O39 O 0.40472(18) 0.28789(10) 0.02031(19) 0.0375(5) Uani 1 1 d . . .
N40 N 0.5408(2) 0.13126(12) 0.2251(2) 0.0291(5) Uani 1 1 d . . .
O41 O 0.5467(2) 0.18899(11) 0.2166(2) 0.0430(6) Uani 1 1 d . . .
O42 O 0.4860(2) 0.10494(12) 0.2750(2) 0.0466(6) Uani 1 1 d . . .
N43 N 0.5131(2) -0.05981(11) 0.0138(2) 0.0278(5) Uani 1 1 d . . .
O44 O 0.40608(19) -0.05792(11) -0.0108(2) 0.0430(6) Uani 1 1 d . . .
O45 O 0.56819(19) -0.10717(9) 0.00734(19) 0.0344(5) Uani 1 1 d . . .
N46 N 0.3831(2) 0.10590(11) -0.2266(2) 0.0255(5) Uani 1 1 d . . .
O47 O 0.29516(19) 0.13353(11) -0.28338(19) 0.0398(6) Uani 1 1 d . . .
O48 O 0.3939(2) 0.04781(10) -0.2215(2) 0.0441(6) Uani 1 1 d . . .
O1A O 0.9607(3) 0.12284(19) 0.0138(3) 0.0240(8) Uani 0.819(6) 1 d PD A 1
C2A C 1.0431(4) 0.1414(2) -0.0126(5) 0.0209(12) Uani 0.819(6) 1 d PD A 1
C3A C 1.0386(4) 0.19426(17) -0.0936(3) 0.0243(9) Uani 0.819(6) 1 d PD A 1
H3A1 H 0.9798 0.1844 -0.1656 0.029 Uiso 0.819(6) 1 calc PR A 1
H3A2 H 1.0180 0.2353 -0.0683 0.029 Uiso 0.819(6) 1 calc PR A 1
C4A C 1.1609(4) 0.1972(2) -0.0999(4) 0.0305(10) Uani 0.819(6) 1 d PD A 1
H4A1 H 1.1948 0.2401 -0.0801 0.037 Uiso 0.819(6) 1 calc PR A 1
H4A2 H 1.1580 0.1873 -0.1743 0.037 Uiso 0.819(6) 1 calc PR A 1
C5A C 1.2346(4) 0.1474(2) -0.0191(4) 0.0253(10) Uani 0.819(6) 1 d PD A 1
H5A1 H 1.2669 0.1156 -0.0562 0.030 Uiso 0.819(6) 1 calc PR A 1
H5A2 H 1.2999 0.1678 0.0392 0.030 Uiso 0.819(6) 1 calc PR A 1
N6A N 1.1521(3) 0.11804(14) 0.0247(3) 0.0239(8) Uani 0.819(6) 1 d PD A 1
C7A C 1.1903(5) 0.06735(18) 0.1031(3) 0.0272(10) Uani 0.819(6) 1 d PD A 1
H7A1 H 1.1239 0.0519 0.1215 0.041 Uiso 0.819(6) 1 calc PR A 1
H7A2 H 1.2512 0.0832 0.1688 0.041 Uiso 0.819(6) 1 calc PR A 1
H7A3 H 1.2219 0.0325 0.0723 0.041 Uiso 0.819(6) 1 calc PR A 1
O1B O 0.9516(13) 0.1337(8) -0.0142(14) 0.017(5) Uiso 0.181(6) 1 d PD A 2
C2B C 1.0562(13) 0.1212(11) 0.015(2) 0.023(6) Uani 0.181(6) 1 d PD A 2
C3B C 1.1219(14) 0.0701(7) 0.0953(12) 0.020(4) Uani 0.181(6) 1 d PD A 2
H3B1 H 1.0825 0.0284 0.0760 0.023 Uiso 0.181(6) 1 calc PR A 2
H3B2 H 1.1270 0.0814 0.1698 0.023 Uiso 0.181(6) 1 calc PR A 2
C4B C 1.2442(16) 0.0684(8) 0.0862(15) 0.032(5) Uani 0.181(6) 1 d PD A 2
H4B1 H 1.3058 0.0717 0.1587 0.038 Uiso 0.181(6) 1 calc PR A 2
H4B2 H 1.2557 0.0284 0.0516 0.038 Uiso 0.181(6) 1 calc PR A 2
C5B C 1.2481(14) 0.1252(11) 0.0164(16) 0.036(6) Uani 0.181(6) 1 d PD A 2
H5B1 H 1.2983 0.1592 0.0610 0.043 Uiso 0.181(6) 1 calc PR A 2
H5B2 H 1.2786 0.1128 -0.0412 0.043 Uiso 0.181(6) 1 calc PR A 2
N6B N 1.1270(11) 0.1464(6) -0.0304(10) 0.025(4) Uani 0.181(6) 1 d PD A 2
C7B C 1.100(2) 0.2001(8) -0.1043(14) 0.029(5) Uani 0.181(6) 1 d PD A 2
H7B1 H 1.0170 0.2106 -0.1252 0.043 Uiso 0.181(6) 1 calc PR A 2
H7B2 H 1.1181 0.1892 -0.1691 0.043 Uiso 0.181(6) 1 calc PR A 2
H7B3 H 1.1473 0.2367 -0.0683 0.043 Uiso 0.181(6) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C35 O1 C2 118.7(2) . . ?
C3 C2 O1 118.9(2) . . ?
C3 C2 C11 120.4(2) . . ?
O1 C2 C11 120.3(2) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 C9 118.6(2) . . ?
C3 C4 C9 119.7(2) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 122.6(2) . . ?
C8 C9 C4 118.9(2) . . ?
C10 C9 C4 118.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 O12 120.3(2) . . ?
C10 C11 C2 120.8(2) . . ?
O12 C11 C2 118.5(2) . . ?
C13 O12 C11 121.3(2) . . ?
O12 C13 C14 117.2(2) . . ?
O12 C13 C18 124.1(2) . . ?
C14 C13 C18 118.7(2) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 N40 116.4(2) . . ?
C13 C14 N40 122.1(2) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 N43 117.1(2) . . ?
C17 C16 N43 121.7(2) . . ?
O19 C17 C18 122.0(2) . . ?
O19 C17 C16 118.7(2) . . ?
C18 C17 C16 119.3(2) . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 O19 C20 118.6(2) . . ?
C21 C20 O19 119.2(2) . . ?
C21 C20 C29 119.6(2) . . ?
O19 C20 C29 121.0(2) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C27 119.7(2) . . ?
C21 C22 C23 121.7(3) . . ?
C27 C22 C23 118.6(2) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 C22 118.8(2) . . ?
C26 C27 C22 119.3(3) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 O30 120.4(2) . . ?
C28 C29 C20 120.8(2) . . ?
O30 C29 C20 118.3(2) . . ?
C31 O30 C29 121.0(2) . . ?
O30 C31 C36 124.3(2) . . ?
O30 C31 C32 116.8(2) . . ?
C36 C31 C32 118.9(2) . . ?
C33 C32 C31 121.4(2) . . ?
C33 C32 N46 117.4(2) . . ?
C31 C32 N46 121.2(2) . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 N37 117.2(2) . . ?
C35 C34 N37 122.7(2) . . ?
O1 C35 C36 123.3(2) . . ?
O1 C35 C34 117.2(2) . . ?
C36 C35 C34 119.5(2) . . ?
C31 C36 C35 120.2(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O39 N37 O38 124.2(2) . . ?
O39 N37 C34 117.5(2) . . ?
O38 N37 C34 118.3(2) . . ?
O42 N40 O41 124.0(3) . . ?
O42 N40 C14 117.1(2) . . ?
O41 N40 C14 118.7(2) . . ?
O45 N43 O44 124.5(2) . . ?
O45 N43 C16 118.0(2) . . ?
O44 N43 C16 117.4(2) . . ?
O47 N46 O48 124.2(2) . . ?
O47 N46 C32 117.0(2) . . ?
O48 N46 C32 118.7(2) . . ?
O1A C2A N6A 125.6(5) . . ?
O1A C2A C3A 126.3(4) . . ?
N6A C2A C3A 108.2(4) . . ?
C4A C3A C2A 105.7(3) . . ?
C4A C3A H3A1 110.6 . . ?
C2A C3A H3A1 110.6 . . ?
C4A C3A H3A2 110.6 . . ?
C2A C3A H3A2 110.6 . . ?
H3A1 C3A H3A2 108.7 . . ?
C3A C4A C5A 106.3(4) . . ?
C3A C4A H4A1 110.5 . . ?
C5A C4A H4A1 110.5 . . ?
C3A C4A H4A2 110.5 . . ?
C5A C4A H4A2 110.5 . . ?
H4A1 C4A H4A2 108.7 . . ?
N6A C5A C4A 104.1(4) . . ?
N6A C5A H5A1 110.9 . . ?
C4A C5A H5A1 110.9 . . ?
N6A C5A H5A2 110.9 . . ?
C4A C5A H5A2 110.9 . . ?
H5A1 C5A H5A2 109.0 . . ?
C2A N6A C7A 124.4(4) . . ?
C2A N6A C5A 115.7(3) . . ?
C7A N6A C5A 120.0(3) . . ?
O1B C2B N6B 123.4(15) . . ?
O1B C2B C3B 127.0(14) . . ?
N6B C2B C3B 109.2(12) . . ?
C2B C3B C4B 104.4(12) . . ?
C2B C3B H3B1 110.9 . . ?
C4B C3B H3B1 110.9 . . ?
C2B C3B H3B2 110.9 . . ?
C4B C3B H3B2 110.9 . . ?
H3B1 C3B H3B2 108.9 . . ?
C5B C4B C3B 105.3(12) . . ?
C5B C4B H4B1 110.7 . . ?
C3B C4B H4B1 110.7 . . ?
C5B C4B H4B2 110.7 . . ?
C3B C4B H4B2 110.7 . . ?
H4B1 C4B H4B2 108.8 . . ?
N6B C5B C4B 104.8(12) . . ?
N6B C5B H5B1 110.8 . . ?
C4B C5B H5B1 110.8 . . ?
N6B C5B H5B2 110.8 . . ?
C4B C5B H5B2 110.8 . . ?
H5B1 C5B H5B2 108.9 . . ?
C2B N6B C7B 125.8(14) . . ?
C2B N6B C5B 114.4(12) . . ?
C7B N6B C5B 118.7(14) . . ?
N6B C7B H7B1 109.5 . . ?
N6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
N6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C35 1.362(3) . ?
O1 C2 1.401(3) . ?
C2 C3 1.360(4) . ?
C2 C11 1.415(4) . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(4) . ?
C4 C9 1.420(4) . ?
C5 C6 1.366(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(4) . ?
C10 C11 1.359(4) . ?
C10 H10 0.9500 . ?
C11 O12 1.406(3) . ?
O12 C13 1.355(3) . ?
C13 C14 1.401(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.382(4) . ?
C14 N40 1.461(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(4) . ?
C16 N43 1.467(4) . ?
C17 O19 1.358(3) . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
O19 C20 1.391(3) . ?
C20 C21 1.369(4) . ?
C20 C29 1.429(4) . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.421(4) . ?
C22 C23 1.421(4) . ?
C23 C24 1.367(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(4) . ?
C28 C29 1.362(4) . ?
C28 H28 0.9500 . ?
C29 O30 1.397(3) . ?
O30 C31 1.360(3) . ?
C31 C36 1.386(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.371(4) . ?
C32 N46 1.472(3) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(4) . ?
C34 N37 1.460(3) . ?
C35 C36 1.394(4) . ?
C36 H36 0.9500 . ?
N37 O39 1.225(3) . ?
N37 O38 1.228(3) . ?
N40 O42 1.223(3) . ?
N40 O41 1.226(3) . ?
N43 O45 1.222(3) . ?
N43 O44 1.232(3) . ?
N46 O47 1.220(3) . ?
N46 O48 1.230(3) . ?
O1A C2A 1.238(5) . ?
C2A N6A 1.340(5) . ?
C2A C3A 1.529(6) . ?
C3A C4A 1.525(6) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.540(6) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N6A 1.461(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
N6A C7A 1.444(5) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
O1B C2B 1.228(15) . ?
C2B N6B 1.319(15) . ?
C2B C3B 1.528(15) . ?
C3B C4B 1.541(16) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.520(17) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B N6B 1.458(15) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
N6B C7B 1.452(15) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 O1A 0.95 2.46 3.357(4) 158.3 .
C18 H18 O1B 0.95 2.71 3.572(16) 151.1 .
C36 H36 O1A 0.95 2.40 3.325(4) 163.4 .
C36 H36 O1B 0.95 2.25 3.192(14) 172.9 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 O1 C2 C3 123.0(3) . . . . ?
C35 O1 C2 C11 -63.9(3) . . . . ?
O1 C2 C3 C4 175.3(2) . . . . ?
C11 C2 C3 C4 2.1(4) . . . . ?
C2 C3 C4 C5 175.4(3) . . . . ?
C2 C3 C4 C9 -2.6(4) . . . . ?
C3 C4 C5 C6 -178.4(2) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C10 176.3(2) . . . . ?
C7 C8 C9 C4 -3.5(4) . . . . ?
C5 C4 C9 C8 3.1(4) . . . . ?
C3 C4 C9 C8 -178.8(2) . . . . ?
C5 C4 C9 C10 -176.7(2) . . . . ?
C3 C4 C9 C10 1.3(4) . . . . ?
C8 C9 C10 C11 -179.4(2) . . . . ?
C4 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 O12 -172.9(2) . . . . ?
C9 C10 C11 C2 -0.9(4) . . . . ?
C3 C2 C11 C10 -0.4(4) . . . . ?
O1 C2 C11 C10 -173.4(2) . . . . ?
C3 C2 C11 O12 171.8(2) . . . . ?
O1 C2 C11 O12 -1.3(3) . . . . ?
C10 C11 O12 C13 -85.6(3) . . . . ?
C2 C11 O12 C13 102.2(3) . . . . ?
C11 O12 C13 C14 -175.7(2) . . . . ?
C11 O12 C13 C18 3.5(4) . . . . ?
O12 C13 C14 C15 179.8(2) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
O12 C13 C14 N40 1.6(4) . . . . ?
C18 C13 C14 N40 -177.7(2) . . . . ?
C13 C14 C15 C16 -2.9(4) . . . . ?
N40 C14 C15 C16 175.5(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 N43 179.7(2) . . . . ?
C15 C16 C17 O19 -175.9(2) . . . . ?
N43 C16 C17 O19 5.6(4) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
N43 C16 C17 C18 -175.6(2) . . . . ?
O19 C17 C18 C13 173.5(2) . . . . ?
C16 C17 C18 C13 -5.3(4) . . . . ?
O12 C13 C18 C17 -175.7(2) . . . . ?
C14 C13 C18 C17 3.5(4) . . . . ?
C18 C17 O19 C20 -29.1(3) . . . . ?
C16 C17 O19 C20 149.8(2) . . . . ?
C17 O19 C20 C21 123.5(3) . . . . ?
C17 O19 C20 C29 -62.7(3) . . . . ?
O19 C20 C21 C22 174.4(2) . . . . ?
C29 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C27 -2.5(4) . . . . ?
C20 C21 C22 C23 175.9(2) . . . . ?
C21 C22 C23 C24 -179.5(3) . . . . ?
C27 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 176.8(3) . . . . ?
C25 C26 C27 C22 -2.1(4) . . . . ?
C21 C22 C27 C28 2.1(4) . . . . ?
C23 C22 C27 C28 -176.4(2) . . . . ?
C21 C22 C27 C26 -179.0(2) . . . . ?
C23 C22 C27 C26 2.5(4) . . . . ?
C26 C27 C28 C29 -178.4(3) . . . . ?
C22 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 O30 -174.6(2) . . . . ?
C27 C28 C29 C20 -2.6(4) . . . . ?
C21 C20 C29 C28 2.1(4) . . . . ?
O19 C20 C29 C28 -171.7(2) . . . . ?
C21 C20 C29 O30 174.2(2) . . . . ?
O19 C20 C29 O30 0.4(3) . . . . ?
C28 C29 O30 C31 -84.4(3) . . . . ?
C20 C29 O30 C31 103.4(3) . . . . ?
C29 O30 C31 C36 -2.1(4) . . . . ?
C29 O30 C31 C32 178.9(2) . . . . ?
O30 C31 C32 C33 177.2(2) . . . . ?
C36 C31 C32 C33 -1.9(4) . . . . ?
O30 C31 C32 N46 -3.3(4) . . . . ?
C36 C31 C32 N46 177.6(2) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
N46 C32 C33 C34 178.7(2) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C32 C33 C34 N37 -178.2(2) . . . . ?
C2 O1 C35 C36 -25.2(4) . . . . ?
C2 O1 C35 C34 153.6(2) . . . . ?
C33 C34 C35 O1 -177.9(2) . . . . ?
N37 C34 C35 O1 2.5(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
N37 C34 C35 C36 -178.6(2) . . . . ?
O30 C31 C36 C35 -173.9(2) . . . . ?
C32 C31 C36 C35 5.1(4) . . . . ?
O1 C35 C36 C31 174.1(2) . . . . ?
C34 C35 C36 C31 -4.7(4) . . . . ?
C33 C34 N37 O39 30.7(4) . . . . ?
C35 C34 N37 O39 -149.8(3) . . . . ?
C33 C34 N37 O38 -148.1(2) . . . . ?
C35 C34 N37 O38 31.4(4) . . . . ?
C15 C14 N40 O42 34.4(4) . . . . ?
C13 C14 N40 O42 -147.3(3) . . . . ?
C15 C14 N40 O41 -141.6(3) . . . . ?
C13 C14 N40 O41 36.7(4) . . . . ?
C15 C16 N43 O45 -143.9(3) . . . . ?
C17 C16 N43 O45 34.7(4) . . . . ?
C15 C16 N43 O44 33.0(4) . . . . ?
C17 C16 N43 O44 -148.4(3) . . . . ?
C33 C32 N46 O47 34.6(4) . . . . ?
C31 C32 N46 O47 -145.0(3) . . . . ?
C33 C32 N46 O48 -141.7(3) . . . . ?
C31 C32 N46 O48 38.7(4) . . . . ?
O1A C2A C3A C4A -178.3(5) . . . . ?
N6A C2A C3A C4A 1.3(5) . . . . ?
C2A C3A C4A C5A -2.0(5) . . . . ?
C3A C4A C5A N6A 1.9(5) . . . . ?
O1A C2A N6A C7A -0.6(8) . . . . ?
C3A C2A N6A C7A 179.9(3) . . . . ?
O1A C2A N6A C5A 179.5(5) . . . . ?
C3A C2A N6A C5A 0.0(6) . . . . ?
C4A C5A N6A C2A -1.3(5) . . . . ?
C4A C5A N6A C7A 178.9(3) . . . . ?
O1B C2B C3B C4B 171(3) . . . . ?
N6B C2B C3B C4B -2(2) . . . . ?
C2B C3B C4B C5B 9(2) . . . . ?
C3B C4B C5B N6B -13(2) . . . . ?
O1B C2B N6B C7B 12(4) . . . . ?
C3B C2B N6B C7B -174.4(16) . . . . ?
O1B C2B N6B C5B 180(3) . . . . ?
C3B C2B N6B C5B -7(3) . . . . ?
C4B C5B N6B C2B 13(3) . . . . ?
C4B C5B N6B C7B -178.7(15) . . . . ?
