#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024629.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_4024629
loop_
_publ_author_name
'Nicolas Bernier'
'Sílvia Carvalho'
'Feng Li'
'Rita Delgado'
'Vítor Félix'
_publ_contact_author_address
;Instituto de Tecnologia Quimica e Biologica, 
Universidade Nova de Lisboa,
Av. da Republica 
EAN, 2780-157 Oeiras, Portugal. 
;
_publ_contact_author_email       delgado@itqb.unl.pt
_publ_contact_author_fax         '+351-214 41 12 77'
_publ_contact_author_name        'Rita Delgado'
_publ_contact_author_phone       '351-214 46 97 37'
_publ_section_title
;
Anion Recognition by a Macrobicycle Based on a Tetraoxadiaza Macrocycle and
an Isophthalamide Head Unit
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4819
_journal_page_last               4827
_journal_paper_doi               10.1021/jo9005798
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C36 H46 N4 O7'
_chemical_formula_weight         646.77
_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                95.135(2)
_cell_angle_beta                 106.852(2)
_cell_angle_gamma                113.930(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9758(4)
_cell_length_b                   12.2418(4)
_cell_length_c                   14.2488(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1627.19(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26565
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallepid shape'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0475
_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)+(0.0558P)²+0.8561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                5390
_reflns_number_total             8392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9005798_si_001.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.8561P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.8561P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024629
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.48411(17) 0.22247(14) 0.47590(11) 0.0263(3) Uani 1 d . . .
H1 H 0.4435 0.2449 0.4235 0.032 Uiso 1 calc R . .
C2 C 0.6219(2) 0.29623(17) 0.53405(12) 0.0251(4) Uani 1 d . . .
C3 C 0.6928(2) 0.41699(17) 0.50827(12) 0.0241(4) Uani 1 d . . .
C4 C 0.6159(2) 0.46768(17) 0.44748(12) 0.0233(4) Uani 1 d . . .
H4 H 0.5145 0.4263 0.4222 0.028 Uiso 1 calc R . .
C5 C 0.68643(19) 0.57818(16) 0.42357(12) 0.0228(4) Uani 1 d . . .
C6 C 0.6083(2) 0.63113(16) 0.35206(12) 0.0222(4) Uani 1 d . . .
N7 N 0.47222(16) 0.55502(13) 0.29362(11) 0.0244(3) Uani 1 d . . .
H7 H 0.4338 0.4792 0.3009 0.029 Uiso 1 calc R . .
C8 C 0.3859(2) 0.59338(16) 0.21864(13) 0.0240(4) Uani 1 d . . .
H8A H 0.4497 0.6661 0.2012 0.029 Uiso 1 calc R . .
H8B H 0.3267 0.6179 0.2480 0.029 Uiso 1 calc R . .
C9 C 0.28905(19) 0.49209(16) 0.12315(12) 0.0212(4) Uani 1 d . . .
H9A H 0.2347 0.5238 0.0747 0.025 Uiso 1 calc R . .
H9B H 0.3491 0.4713 0.0921 0.025 Uiso 1 calc R . .
N10 N 0.18749(15) 0.37912(13) 0.13938(10) 0.0190(3) Uani 1 d . . .
C11 C 0.0964(2) 0.39947(17) 0.19025(13) 0.0228(4) Uani 1 d . . .
H11A H 0.1595 0.4590 0.2560 0.027 Uiso 1 calc R . .
H11B H 0.0398 0.3208 0.2047 0.027 Uiso 1 calc R . .
C12 C -0.0070(2) 0.44645(17) 0.13447(13) 0.0242(4) Uani 1 d . . .
H12A H 0.0476 0.5300 0.1267 0.029 Uiso 1 calc R . .
H12B H -0.0668 0.3918 0.0663 0.029 Uiso 1 calc R . .
C13 C -0.1009(2) 0.4498(3) 0.19214(15) 0.0424(6) Uani 1 d . . .
H13A H -0.1303 0.3757 0.2196 0.051 Uiso 1 calc R . .
H13B H -0.0472 0.5231 0.2495 0.051 Uiso 1 calc R . .
O14 O -0.22336(14) 0.45424(13) 0.12763(10) 0.0293(3) Uani 1 d . . .
C15 C -0.3233(2) 0.44895(19) 0.17480(16) 0.0326(4) Uani 1 d . . .
H15A H -0.3844 0.4837 0.1373 0.039 Uiso 1 calc R . .
H15B H -0.2701 0.5014 0.2443 0.039 Uiso 1 calc R . .
C16 C -0.4169(2) 0.32222(19) 0.17977(16) 0.0330(5) Uani 1 d . . .
H16A H -0.4997 0.3216 0.1948 0.040 Uiso 1 calc R . .
H16B H -0.4533 0.2643 0.1137 0.040 Uiso 1 calc R . .
O17 O -0.33800(14) 0.28390(12) 0.25646(10) 0.0317(3) Uani 1 d . . .
C18 C -0.4150(2) 0.15895(19) 0.25417(15) 0.0312(4) Uani 1 d . . .
H18A H -0.4480 0.1084 0.1853 0.037 Uiso 1 calc R . .
H18B H -0.5000 0.1464 0.2715 0.037 Uiso 1 calc R . .
C19 C -0.3231(2) 0.11934(19) 0.32739(15) 0.0299(4) Uani 1 d . . .
H19A H -0.2855 0.1728 0.3957 0.036 Uiso 1 calc R . .
H19B H -0.3801 0.0337 0.3299 0.036 Uiso 1 calc R . .
O20 O -0.20850(14) 0.12682(12) 0.29750(9) 0.0272(3) Uani 1 d . . .
C21 C -0.1292(2) 0.07242(17) 0.35478(13) 0.0255(4) Uani 1 d . . .
H21A H -0.1901 -0.0170 0.3427 0.031 Uiso 1 calc R . .
H21B H -0.0955 0.1097 0.4277 0.031 Uiso 1 calc R . .
C22 C -0.0036(2) 0.09426(17) 0.32260(13) 0.0246(4) Uani 1 d . . .
H22A H 0.0566 0.1839 0.3352 0.029 Uiso 1 calc R . .
H22B H -0.0385 0.0587 0.2492 0.029 Uiso 1 calc R . .
C23 C 0.0869(2) 0.03667(17) 0.37951(13) 0.0248(4) Uani 1 d . . .
H23A H 0.1407 0.0858 0.4501 0.030 Uiso 1 calc R . .
H23B H 0.0230 -0.0474 0.3812 0.030 Uiso 1 calc R . .
N24 N 0.18906(16) 0.03013(13) 0.33283(10) 0.0208(3) Uani 1 d . . .
C25 C 0.2988(2) 0.00563(17) 0.40237(13) 0.0240(4) Uani 1 d . . .
H25A H 0.3557 -0.0100 0.3650 0.029 Uiso 1 calc R . .
H25B H 0.2501 -0.0706 0.4231 0.029 Uiso 1 calc R . .
C26 C 0.4009(2) 0.10721(16) 0.49713(13) 0.0258(4) Uani 1 d . . .
H26A H 0.3453 0.1212 0.5364 0.031 Uiso 1 calc R . .
H26B H 0.4668 0.0798 0.5394 0.031 Uiso 1 calc R . .
C27 C 0.8417(2) 0.48052(19) 0.54698(14) 0.0318(5) Uani 1 d . . .
H27 H 0.8952 0.4466 0.5881 0.038 Uiso 1 calc R . .
C28 C 0.9119(2) 0.59205(19) 0.52598(15) 0.0344(5) Uani 1 d . . .
H28 H 1.0131 0.6358 0.5542 0.041 Uiso 1 calc R . .
C29 C 0.8344(2) 0.64055(18) 0.46348(14) 0.0301(4) Uani 1 d . . .
H29 H 0.8830 0.7167 0.4480 0.036 Uiso 1 calc R . .
C30 C 0.09638(19) 0.28853(16) 0.04139(12) 0.0218(4) Uani 1 d . . .
H30A H 0.0555 0.3289 -0.0069 0.026 Uiso 1 calc R . .
H30B H 0.0161 0.2207 0.0509 0.026 Uiso 1 calc R . .
C31 C 0.17406(19) 0.23505(16) -0.00377(12) 0.0214(4) Uani 1 d . . .
C32 C 0.19681(18) 0.13726(15) 0.02417(12) 0.0201(4) Uani 1 d . . .
O33 O 0.15690(13) 0.08336(11) 0.09909(8) 0.0204(3) Uani 1 d . . .
C34 C 0.20258(18) -0.00708(15) 0.10515(12) 0.0199(4) Uani 1 d . . .
C35 C 0.18743(19) -0.08046(15) 0.17393(12) 0.0217(4) Uani 1 d . . .
C36 C 0.1079(2) -0.07493(16) 0.24290(13) 0.0229(4) Uani 1 d . . .
H36A H 0.0199 -0.0708 0.2036 0.028 Uiso 1 calc R . .
H36B H 0.0786 -0.1523 0.2661 0.028 Uiso 1 calc R . .
C37 C 0.2417(2) -0.16500(17) 0.16808(14) 0.0269(4) Uani 1 d . . .
H37 H 0.2357 -0.2174 0.2136 0.032 Uiso 1 calc R . .
C38 C 0.3048(2) -0.17519(17) 0.09730(14) 0.0289(4) Uani 1 d . . .
H38 H 0.3406 -0.2339 0.0963 0.035 Uiso 1 calc R . .
C39 C 0.3160(2) -0.10169(17) 0.02905(14) 0.0260(4) Uani 1 d . . .
H39 H 0.3566 -0.1106 -0.0198 0.031 Uiso 1 calc R . .
C40 C 0.26576(19) -0.01376(16) 0.03396(12) 0.0216(4) Uani 1 d . . .
C41 C 0.26203(19) 0.08100(16) -0.01933(12) 0.0213(4) Uani 1 d . . .
C42 C 0.3083(2) 0.12388(17) -0.09661(13) 0.0257(4) Uani 1 d . . .
H42 H 0.3525 0.0871 -0.1278 0.031 Uiso 1 calc R . .
C43 C 0.2875(2) 0.22163(18) -0.12617(13) 0.0283(4) Uani 1 d . . .
H43 H 0.3183 0.2525 -0.1783 0.034 Uiso 1 calc R . .
C44 C 0.2221(2) 0.27563(17) -0.08064(13) 0.0256(4) Uani 1 d . . .
H44 H 0.2099 0.3426 -0.1029 0.031 Uiso 1 calc R . .
O21 O 0.68853(15) 0.26730(13) 0.60460(10) 0.0348(3) Uani 1 d . . .
O61 O 0.66958(14) 0.73822(12) 0.34567(9) 0.0298(3) Uani 1 d . . .
O100 O 0.30754(15) 0.27629(12) 0.29475(10) 0.0287(3) Uani 1 d D . .
H101 H 0.260(3) 0.2007(11) 0.290(2) 0.065(9) Uiso 1 d D . .
H102 H 0.266(3) 0.294(2) 0.2437(13) 0.054(8) Uiso 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 N1 C26 121.98(15) . . ?
C2 N1 H1 119.0 . . ?
C26 N1 H1 119.0 . . ?
O21 C2 N1 122.66(18) . . ?
O21 C2 C3 120.66(17) . . ?
N1 C2 C3 116.68(15) . . ?
C4 C3 C27 119.02(18) . . ?
C4 C3 C2 122.63(17) . . ?
C27 C3 C2 118.35(16) . . ?
C5 C4 C3 120.53(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C29 C5 C4 119.61(17) . . ?
C29 C5 C6 118.09(17) . . ?
C4 C5 C6 122.26(16) . . ?
O61 C6 N7 122.46(16) . . ?
O61 C6 C5 120.69(16) . . ?
N7 C6 C5 116.79(16) . . ?
C6 N7 C8 122.39(15) . . ?
C6 N7 H7 118.8 . . ?
C8 N7 H7 118.8 . . ?
N7 C8 C9 112.29(14) . . ?
N7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N10 C9 C8 114.21(14) . . ?
N10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 N10 C11 113.78(13) . . ?
C9 N10 C30 109.55(13) . . ?
C11 N10 C30 109.47(13) . . ?
N10 C11 C12 117.39(14) . . ?
N10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C13 C12 C11 110.18(15) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O14 C13 C12 109.84(15) . . ?
O14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
O14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 O14 C15 113.40(14) . . ?
O14 C15 C16 114.20(16) . . ?
O14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
O14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O17 C16 C15 109.91(17) . . ?
O17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 O17 C16 111.95(15) . . ?
O17 C18 C19 110.13(16) . . ?
O17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
O17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O20 C19 C18 109.64(15) . . ?
O20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
O20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 O20 C21 112.56(14) . . ?
O20 C21 C22 108.17(14) . . ?
O20 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O20 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 C23 111.76(15) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N24 C23 C22 112.66(14) . . ?
N24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
N24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 N24 C23 111.17(13) . . ?
C25 N24 C36 107.36(13) . . ?
C23 N24 C36 107.77(14) . . ?
N24 C25 C26 115.75(14) . . ?
N24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
N1 C26 C25 113.22(14) . . ?
N1 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N1 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C3 120.58(18) . . ?
C28 C27 H27 119.7 . . ?
C3 C27 H27 119.7 . . ?
C27 C28 C29 119.98(19) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C5 C29 C28 120.24(19) . . ?
C5 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N10 C30 C31 113.89(14) . . ?
N10 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N10 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C44 114.75(16) . . ?
C32 C31 C30 122.56(16) . . ?
C44 C31 C30 122.60(16) . . ?
C31 C32 O33 123.75(15) . . ?
C31 C32 C41 124.38(16) . . ?
O33 C32 C41 111.86(14) . . ?
C34 O33 C32 105.25(13) . . ?
C35 C34 O33 123.72(15) . . ?
C35 C34 C40 124.85(16) . . ?
O33 C34 C40 111.42(15) . . ?
C34 C35 C37 114.64(16) . . ?
C34 C35 C36 121.85(16) . . ?
C37 C35 C36 123.33(16) . . ?
N24 C36 C35 115.15(15) . . ?
N24 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
N24 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C35 C37 C38 122.23(18) . . ?
C35 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 121.41(17) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 118.12(17) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C34 C40 C39 118.72(17) . . ?
C34 C40 C41 106.02(15) . . ?
C39 C40 C41 135.26(17) . . ?
C32 C41 C42 119.23(16) . . ?
C32 C41 C40 105.41(15) . . ?
C42 C41 C40 135.35(16) . . ?
C43 C42 C41 117.88(17) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C44 121.18(17) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C31 C44 C43 122.57(17) . . ?
C31 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
H101 O100 H102 108(3) . . ?
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
N1 C2 1.349(2) . ?
N1 C26 1.452(2) . ?
N1 H1 0.8800 . ?
C2 O21 1.232(2) . ?
C2 C3 1.502(3) . ?
C3 C4 1.394(2) . ?
C3 C27 1.397(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C29 1.388(3) . ?
C5 C6 1.502(2) . ?
C6 O61 1.233(2) . ?
C6 N7 1.343(2) . ?
N7 C8 1.457(2) . ?
N7 H7 0.8800 . ?
C8 C9 1.519(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.471(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C11 1.476(2) . ?
N10 C30 1.481(2) . ?
C11 C12 1.529(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.503(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14 1.417(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C15 1.427(2) . ?
C15 C16 1.496(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O17 1.427(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C18 1.408(2) . ?
C18 C19 1.489(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O20 1.412(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O20 C21 1.422(2) . ?
C21 C22 1.508(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N24 1.483(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N24 C25 1.476(2) . ?
N24 C36 1.484(2) . ?
C25 C26 1.522(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.505(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.387(2) . ?
C31 C44 1.394(3) . ?
C32 O33 1.389(2) . ?
C32 C41 1.397(2) . ?
O33 C34 1.388(2) . ?
C34 C35 1.388(2) . ?
C34 C40 1.398(2) . ?
C35 C37 1.395(2) . ?
C35 C36 1.505(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.402(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.450(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O100 H101 0.842(10) . ?
O100 H102 0.838(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658980
