#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/45/4314571.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_4314571
loop_
_publ_author_name
'Tanya K. Ronson'
'Christopher Carruthers'
'Julie Fisher'
'Thierry Brotin'
'Lindsay P. Harding'
'Pierre J. Rizkallah'
'Michaele J. Hardie'
_publ_section_title
;
 Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular
 Chemistry: Stella Octangula and Bowl-Shaped Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              675
_journal_page_last               685
_journal_paper_doi               10.1021/ic901972h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H39 N3 O6'
_chemical_formula_weight         681.76
_chemical_name_systematic
; 
 Tris(4-pyridylmethyl)cyclotriguaiacylene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.168(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2129(19)
_cell_length_b                   7.9897(9)
_cell_length_c                   27.423(3)
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.58
_cell_volume                     3458.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67963
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0464
_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)+(0.0842P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                8317
_reflns_number_total             11517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901972h_si_001_2.cif
_cod_data_source_block           ligand3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3458.8(7)
_cod_database_code               4314571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52827(5) 0.87113(12) 0.34969(3) 0.02905(19) Uani 1 1 d . . .
O2 O 0.64246(6) 0.73712(14) 0.31021(4) 0.0396(2) Uani 1 1 d . . .
O3 O 0.08118(5) 0.84626(10) 0.16104(3) 0.02617(18) Uani 1 1 d . . .
O4 O 0.12841(6) 1.04677(11) 0.24144(3) 0.02919(19) Uani 1 1 d . . .
O5 O 0.52576(6) 0.41500(12) 0.07758(4) 0.0350(2) Uani 1 1 d . . .
O6 O 0.36249(6) 0.41116(11) 0.04389(4) 0.0335(2) Uani 1 1 d . . .
C1 C 0.52364(8) 0.99190(15) 0.14417(4) 0.0259(2) Uani 1 1 d . . .
H1A H 0.5826 0.9924 0.1398 0.031 Uiso 1 1 calc R . .
H1B H 0.4966 1.0986 0.1308 0.031 Uiso 1 1 calc R . .
C2 C 0.52422(7) 0.97788(15) 0.19963(4) 0.0244(2) Uani 1 1 d . . .
C3 C 0.58496(8) 0.87095(16) 0.22909(5) 0.0282(2) Uani 1 1 d . . .
H3 H 0.6266 0.8204 0.2145 0.034 Uiso 1 1 calc R . .
C4 C 0.58564(8) 0.83762(16) 0.27877(5) 0.0282(2) Uani 1 1 d . . .
C5 C 0.52325(8) 0.91140(15) 0.30021(4) 0.0252(2) Uani 1 1 d . . .
C6 C 0.46506(7) 1.01979(15) 0.27215(4) 0.0243(2) Uani 1 1 d . . .
H6 H 0.4240 1.0710 0.2871 0.029 Uiso 1 1 calc R . .
C7 C 0.46503(7) 1.05652(14) 0.22177(4) 0.0233(2) Uani 1 1 d . . .
C8 C 0.39917(8) 1.18212(14) 0.19513(4) 0.0242(2) Uani 1 1 d . . .
H8A H 0.3985 1.2802 0.2171 0.029 Uiso 1 1 calc R . .
H8B H 0.4147 1.2215 0.1642 0.029 Uiso 1 1 calc R . .
C9 C 0.31142(7) 1.10364(13) 0.18186(4) 0.0220(2) Uani 1 1 d . . .
C10 C 0.25995(8) 1.11997(14) 0.21654(4) 0.0236(2) Uani 1 1 d . . .
H10 H 0.2786 1.1885 0.2453 0.028 Uiso 1 1 calc R . .
C11 C 0.18247(7) 1.03833(14) 0.20981(4) 0.0231(2) Uani 1 1 d . . .
C12 C 0.15567(7) 0.93682(13) 0.16708(4) 0.0227(2) Uani 1 1 d . . .
C13 C 0.20505(7) 0.92528(13) 0.13214(4) 0.0229(2) Uani 1 1 d . . .
H13 H 0.1854 0.8592 0.1030 0.027 Uiso 1 1 calc R . .
C14 C 0.28312(7) 1.00775(14) 0.13820(4) 0.0221(2) Uani 1 1 d . . .
C15 C 0.33108(8) 0.99773(14) 0.09652(4) 0.0242(2) Uani 1 1 d . . .
H15A H 0.3669 1.0990 0.0985 0.029 Uiso 1 1 calc R . .
H15B H 0.2892 1.0016 0.0640 0.029 Uiso 1 1 calc R . .
C16 C 0.38748(7) 0.84457(14) 0.09632(4) 0.0229(2) Uani 1 1 d . . .
C17 C 0.34891(8) 0.69861(15) 0.07303(4) 0.0247(2) Uani 1 1 d . . .
H17 H 0.2892 0.6972 0.0607 0.030 Uiso 1 1 calc R . .
C18 C 0.39524(8) 0.55652(15) 0.06748(5) 0.0259(2) Uani 1 1 d . . .
C19 C 0.48369(8) 0.55904(15) 0.08552(5) 0.0274(2) Uani 1 1 d . . .
C20 C 0.52227(8) 0.70165(16) 0.10904(5) 0.0277(2) Uani 1 1 d . . .
H20 H 0.5820 0.7024 0.1214 0.033 Uiso 1 1 calc R . .
C21 C 0.47537(8) 0.84565(14) 0.11510(4) 0.0239(2) Uani 1 1 d . . .
C22 C 0.45900(8) 0.92334(16) 0.37038(4) 0.0270(2) Uani 1 1 d . . .
H22A H 0.4047 0.8822 0.3495 0.032 Uiso 1 1 calc R . .
H22B H 0.4567 1.0470 0.3720 0.032 Uiso 1 1 calc R . .
C23 C 0.47420(8) 0.84983(14) 0.42210(4) 0.0248(2) Uani 1 1 d . . .
C24 C 0.55040(9) 0.87536(18) 0.45683(5) 0.0325(3) Uani 1 1 d . . .
H24 H 0.5945 0.9390 0.4482 0.039 Uiso 1 1 calc R . .
C25 C 0.56080(10) 0.8062(2) 0.50429(5) 0.0398(3) Uani 1 1 d . . .
H25 H 0.6129 0.8255 0.5277 0.048 Uiso 1 1 calc R . .
C26 C 0.42975(11) 0.68941(17) 0.48540(6) 0.0402(3) Uani 1 1 d . . .
H26 H 0.3871 0.6239 0.4950 0.048 Uiso 1 1 calc R . .
C27 C 0.41275(9) 0.75384(16) 0.43696(5) 0.0309(3) Uani 1 1 d . . .
H27 H 0.3600 0.7325 0.4144 0.037 Uiso 1 1 calc R . .
C28 C 0.71655(10) 0.6915(3) 0.29365(6) 0.0530(4) Uani 1 1 d . . .
H28A H 0.7003 0.6265 0.2626 0.079 Uiso 1 1 calc R . .
H28B H 0.7536 0.6238 0.3195 0.079 Uiso 1 1 calc R . .
H28C H 0.7467 0.7929 0.2875 0.079 Uiso 1 1 calc R . .
C29 C 0.00618(8) 0.94598(16) 0.14157(5) 0.0284(2) Uani 1 1 d . . .
H29A H -0.0015 0.9617 0.1050 0.034 Uiso 1 1 calc R . .
H29B H 0.0120 1.0575 0.1577 0.034 Uiso 1 1 calc R . .
C30 C -0.06855(8) 0.85524(15) 0.15257(5) 0.0290(3) Uani 1 1 d . . .
C31 C -0.08188(11) 0.8474(2) 0.20060(6) 0.0486(4) Uani 1 1 d . . .
H31 H -0.0436 0.8996 0.2278 0.058 Uiso 1 1 calc R . .
C32 C -0.15262(13) 0.7614(3) 0.20821(9) 0.0688(6) Uani 1 1 d . . .
H32 H -0.1594 0.7523 0.2416 0.083 Uiso 1 1 calc R . .
C33 C -0.19709(11) 0.7006(2) 0.12688(9) 0.0582(5) Uani 1 1 d . . .
H33 H -0.2378 0.6517 0.1002 0.070 Uiso 1 1 calc R . .
C34 C -0.12713(9) 0.77679(18) 0.11520(6) 0.0394(3) Uani 1 1 d . . .
H34 H -0.1197 0.7749 0.0818 0.047 Uiso 1 1 calc R . .
C35 C 0.15478(9) 1.14320(18) 0.28632(5) 0.0351(3) Uani 1 1 d . . .
H35A H 0.2063 1.0941 0.3071 0.053 Uiso 1 1 calc R . .
H35B H 0.1098 1.1429 0.3049 0.053 Uiso 1 1 calc R . .
H35C H 0.1663 1.2585 0.2777 0.053 Uiso 1 1 calc R . .
C36 C 0.61485(8) 0.42975(17) 0.08447(6) 0.0331(3) Uani 1 1 d . . .
H36A H 0.6409 0.4489 0.1203 0.040 Uiso 1 1 calc R . .
H36B H 0.6284 0.5268 0.0652 0.040 Uiso 1 1 calc R . .
C37 C 0.65064(8) 0.27223(15) 0.06701(5) 0.0263(2) Uani 1 1 d . . .
C38 C 0.73832(8) 0.25279(16) 0.07712(5) 0.0305(3) Uani 1 1 d . . .
H38 H 0.7745 0.3351 0.0958 0.037 Uiso 1 1 calc R . .
C39 C 0.77185(8) 0.11173(17) 0.05954(5) 0.0328(3) Uani 1 1 d . . .
H39 H 0.8317 0.1012 0.0663 0.039 Uiso 1 1 calc R . .
C40 C 0.64097(9) 0.00870(17) 0.02469(5) 0.0323(3) Uani 1 1 d . . .
H40 H 0.6063 -0.0769 0.0066 0.039 Uiso 1 1 calc R . .
C41 C 0.60104(8) 0.14664(17) 0.04028(5) 0.0298(3) Uani 1 1 d . . .
H41 H 0.5410 0.1545 0.0327 0.036 Uiso 1 1 calc R . .
C42 C 0.27309(9) 0.40303(17) 0.02674(6) 0.0367(3) Uani 1 1 d . . .
H42A H 0.2464 0.4178 0.0551 0.055 Uiso 1 1 calc R . .
H42B H 0.2571 0.2938 0.0112 0.055 Uiso 1 1 calc R . .
H42C H 0.2540 0.4918 0.0021 0.055 Uiso 1 1 calc R . .
N1 N 0.50218(9) 0.71397(16) 0.51918(5) 0.0427(3) Uani 1 1 d . . .
N2 N -0.21124(10) 0.6913(2) 0.17230(8) 0.0693(5) Uani 1 1 d . . .
N3 N 0.72503(7) -0.01084(14) 0.03359(4) 0.0327(2) Uani 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 0.0033 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
C5 O1 C22 116.53(9) . . ?
C4 O2 C28 116.38(11) . . ?
C12 O3 C29 113.09(9) . . ?
C11 O4 C35 117.54(10) . . ?
C19 O5 C36 115.76(10) . . ?
C18 O6 C42 116.74(10) . . ?
C2 C1 C21 110.55(9) . . ?
C2 C1 H1A 109.5 . . ?
C21 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C21 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C7 C2 C3 118.86(11) . . ?
C7 C2 C1 123.55(11) . . ?
C3 C2 C1 117.46(10) . . ?
C4 C3 C2 121.84(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
O2 C4 C3 125.82(11) . . ?
O2 C4 C5 115.25(11) . . ?
C3 C4 C5 118.94(11) . . ?
O1 C5 C6 125.11(10) . . ?
O1 C5 C4 115.20(11) . . ?
C6 C5 C4 119.66(11) . . ?
C5 C6 C7 121.60(11) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 119.00(11) . . ?
C2 C7 C8 124.29(10) . . ?
C6 C7 C8 116.72(10) . . ?
C9 C8 C7 110.98(9) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 119.80(11) . . ?
C10 C9 C8 117.81(10) . . ?
C14 C9 C8 122.26(10) . . ?
C11 C10 C9 121.60(10) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O4 C11 C10 125.66(10) . . ?
O4 C11 C12 115.77(10) . . ?
C10 C11 C12 118.57(10) . . ?
C13 C12 O3 120.57(10) . . ?
C13 C12 C11 119.75(11) . . ?
O3 C12 C11 119.66(10) . . ?
C12 C13 C14 122.36(10) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C9 117.83(10) . . ?
C13 C14 C15 119.16(10) . . ?
C9 C14 C15 122.93(10) . . ?
C14 C15 C16 116.92(9) . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 C17 118.82(10) . . ?
C21 C16 C15 123.58(10) . . ?
C17 C16 C15 117.47(10) . . ?
C18 C17 C16 122.16(11) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O6 C18 C17 125.54(11) . . ?
O6 C18 C19 115.52(10) . . ?
C17 C18 C19 118.90(11) . . ?
O5 C19 C20 124.89(11) . . ?
O5 C19 C18 115.69(11) . . ?
C20 C19 C18 119.42(11) . . ?
C19 C20 C21 121.82(11) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.85(10) . . ?
C16 C21 C1 123.68(10) . . ?
C20 C21 C1 117.40(11) . . ?
O1 C22 C23 106.59(9) . . ?
O1 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C27 C23 C24 117.63(12) . . ?
C27 C23 C22 121.20(12) . . ?
C24 C23 C22 121.17(11) . . ?
C25 C24 C23 118.82(13) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N1 C25 C24 124.23(14) . . ?
N1 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N1 C26 C27 124.02(14) . . ?
N1 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C23 C27 C26 118.98(13) . . ?
C23 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 107.96(9) . . ?
O3 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
O3 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C34 C30 C31 117.15(14) . . ?
C34 C30 C29 121.42(12) . . ?
C31 C30 C29 121.43(13) . . ?
C30 C31 C32 118.51(18) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N2 C32 C31 124.90(18) . . ?
N2 C32 H32 117.6 . . ?
C31 C32 H32 117.6 . . ?
N2 C33 C34 124.76(19) . . ?
N2 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C30 C34 C33 119.25(17) . . ?
C30 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 110.00(10) . . ?
O5 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
O5 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C41 C37 C38 117.84(11) . . ?
C41 C37 C36 123.56(11) . . ?
C38 C37 C36 118.58(11) . . ?
C39 C38 C37 119.02(12) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N3 C39 C38 124.05(12) . . ?
N3 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
N3 C40 C41 124.15(12) . . ?
N3 C40 H40 117.9 . . ?
C41 C40 H40 117.9 . . ?
C37 C41 C40 118.71(12) . . ?
C37 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 N1 C25 116.31(12) . . ?
C33 N2 C32 115.32(15) . . ?
C40 N3 C39 116.22(11) . . ?
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 C5 1.3788(14) . ?
O1 C22 1.4310(14) . ?
O2 C4 1.3692(15) . ?
O2 C28 1.4250(17) . ?
O3 C12 1.3851(14) . ?
O3 C29 1.4501(15) . ?
O4 C11 1.3679(14) . ?
O4 C35 1.4323(15) . ?
O5 C19 1.3801(15) . ?
O5 C36 1.4184(15) . ?
O6 C18 1.3758(14) . ?
O6 C42 1.4198(16) . ?
C1 C2 1.5228(16) . ?
C1 C21 1.5261(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.3964(16) . ?
C2 C3 1.4107(18) . ?
C3 C4 1.3859(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4096(16) . ?
C5 C6 1.3788(17) . ?
C6 C7 1.4124(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.5250(17) . ?
C8 C9 1.5211(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.4070(16) . ?
C9 C14 1.4074(15) . ?
C10 C11 1.3899(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.4100(16) . ?
C12 C13 1.3844(16) . ?
C13 C14 1.4030(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.5236(16) . ?
C15 C16 1.5284(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.4005(17) . ?
C16 C17 1.4059(16) . ?
C17 C18 1.3886(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4065(17) . ?
C19 C20 1.3862(17) . ?
C20 C21 1.4097(17) . ?
C20 H20 0.9500 . ?
C22 C23 1.5025(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.3900(17) . ?
C23 C24 1.3925(19) . ?
C24 C25 1.3885(19) . ?
C24 H24 0.9500 . ?
C25 N1 1.338(2) . ?
C25 H25 0.9500 . ?
C26 N1 1.334(2) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5003(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C34 1.379(2) . ?
C30 C31 1.384(2) . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 N2 1.327(3) . ?
C32 H32 0.9500 . ?
C33 N2 1.319(3) . ?
C33 C34 1.388(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5087(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.3865(17) . ?
C37 C38 1.3936(17) . ?
C38 C39 1.3848(18) . ?
C38 H38 0.9500 . ?
C39 N3 1.3399(18) . ?
C39 H39 0.9500 . ?
C40 N3 1.3379(18) . ?
C40 C41 1.3938(18) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
C21 C1 C2 C7 -94.13(13) . . . . ?
C21 C1 C2 C3 81.81(13) . . . . ?
C7 C2 C3 C4 2.21(18) . . . . ?
C1 C2 C3 C4 -173.92(11) . . . . ?
C28 O2 C4 C3 13.7(2) . . . . ?
C28 O2 C4 C5 -166.35(14) . . . . ?
C2 C3 C4 O2 -179.34(12) . . . . ?
C2 C3 C4 C5 0.69(19) . . . . ?
C22 O1 C5 C6 11.32(17) . . . . ?
C22 O1 C5 C4 -171.03(11) . . . . ?
O2 C4 C5 O1 -0.25(17) . . . . ?
C3 C4 C5 O1 179.71(11) . . . . ?
O2 C4 C5 C6 177.54(11) . . . . ?
C3 C4 C5 C6 -2.49(19) . . . . ?
O1 C5 C6 C7 178.97(11) . . . . ?
C4 C5 C6 C7 1.41(18) . . . . ?
C3 C2 C7 C6 -3.27(17) . . . . ?
C1 C2 C7 C6 172.61(10) . . . . ?
C3 C2 C7 C8 176.53(11) . . . . ?
C1 C2 C7 C8 -7.59(17) . . . . ?
C5 C6 C7 C2 1.52(17) . . . . ?
C5 C6 C7 C8 -178.29(11) . . . . ?
C2 C7 C8 C9 105.55(13) . . . . ?
C6 C7 C8 C9 -74.66(13) . . . . ?
C7 C8 C9 C10 91.98(12) . . . . ?
C7 C8 C9 C14 -83.84(13) . . . . ?
C14 C9 C10 C11 2.43(17) . . . . ?
C8 C9 C10 C11 -173.50(10) . . . . ?
C35 O4 C11 C10 -2.29(17) . . . . ?
C35 O4 C11 C12 177.57(11) . . . . ?
C9 C10 C11 O4 179.98(11) . . . . ?
C9 C10 C11 C12 0.12(17) . . . . ?
C29 O3 C12 C13 -100.98(12) . . . . ?
C29 O3 C12 C11 80.62(13) . . . . ?
O4 C11 C12 C13 177.86(10) . . . . ?
C10 C11 C12 C13 -2.27(16) . . . . ?
O4 C11 C12 O3 -3.72(15) . . . . ?
C10 C11 C12 O3 176.15(10) . . . . ?
O3 C12 C13 C14 -176.49(10) . . . . ?
C11 C12 C13 C14 1.91(17) . . . . ?
C12 C13 C14 C9 0.62(16) . . . . ?
C12 C13 C14 C15 -176.18(10) . . . . ?
C10 C9 C14 C13 -2.75(16) . . . . ?
C8 C9 C14 C13 172.99(10) . . . . ?
C10 C9 C14 C15 173.92(10) . . . . ?
C8 C9 C14 C15 -10.34(16) . . . . ?
C13 C14 C15 C16 -84.64(13) . . . . ?
C9 C14 C15 C16 98.72(13) . . . . ?
C14 C15 C16 C21 -99.58(13) . . . . ?
C14 C15 C16 C17 84.58(13) . . . . ?
C21 C16 C17 C18 -0.87(17) . . . . ?
C15 C16 C17 C18 175.17(11) . . . . ?
C42 O6 C18 C17 -4.29(19) . . . . ?
C42 O6 C18 C19 178.00(12) . . . . ?
C16 C17 C18 O6 -177.96(11) . . . . ?
C16 C17 C18 C19 -0.32(18) . . . . ?
C36 O5 C19 C20 -14.00(19) . . . . ?
C36 O5 C19 C18 165.40(12) . . . . ?
O6 C18 C19 O5 -0.56(17) . . . . ?
C17 C18 C19 O5 -178.42(11) . . . . ?
O6 C18 C19 C20 178.89(11) . . . . ?
C17 C18 C19 C20 1.02(18) . . . . ?
O5 C19 C20 C21 178.86(12) . . . . ?
C18 C19 C20 C21 -0.52(19) . . . . ?
C17 C16 C21 C20 1.35(16) . . . . ?
C15 C16 C21 C20 -174.43(11) . . . . ?
C17 C16 C21 C1 -175.73(10) . . . . ?
C15 C16 C21 C1 8.49(17) . . . . ?
C19 C20 C21 C16 -0.68(18) . . . . ?
C19 C20 C21 C1 176.58(11) . . . . ?
C2 C1 C21 C16 86.06(14) . . . . ?
C2 C1 C21 C20 -91.06(13) . . . . ?
C5 O1 C22 C23 173.99(10) . . . . ?
O1 C22 C23 C27 -126.46(12) . . . . ?
O1 C22 C23 C24 53.48(15) . . . . ?
C27 C23 C24 C25 -0.76(18) . . . . ?
C22 C23 C24 C25 179.29(12) . . . . ?
C23 C24 C25 N1 0.6(2) . . . . ?
C24 C23 C27 C26 0.45(18) . . . . ?
C22 C23 C27 C26 -179.60(11) . . . . ?
N1 C26 C27 C23 0.1(2) . . . . ?
C12 O3 C29 C30 -161.45(10) . . . . ?
O3 C29 C30 C34 -107.27(13) . . . . ?
O3 C29 C30 C31 73.07(16) . . . . ?
C34 C30 C31 C32 0.2(2) . . . . ?
C29 C30 C31 C32 179.87(15) . . . . ?
C30 C31 C32 N2 -3.1(3) . . . . ?
C31 C30 C34 C33 2.4(2) . . . . ?
C29 C30 C34 C33 -177.27(13) . . . . ?
N2 C33 C34 C30 -2.7(3) . . . . ?
C19 O5 C36 C37 -171.32(11) . . . . ?
O5 C36 C37 C41 10.45(18) . . . . ?
O5 C36 C37 C38 -171.14(12) . . . . ?
C41 C37 C38 C39 1.02(19) . . . . ?
C36 C37 C38 C39 -177.48(13) . . . . ?
C37 C38 C39 N3 -1.0(2) . . . . ?
C38 C37 C41 C40 -0.38(18) . . . . ?
C36 C37 C41 C40 178.05(12) . . . . ?
N3 C40 C41 C37 -0.4(2) . . . . ?
C27 C26 N1 C25 -0.3(2) . . . . ?
C24 C25 N1 C26 -0.1(2) . . . . ?
C34 C33 N2 C32 0.0(3) . . . . ?
C31 C32 N2 C33 2.9(3) . . . . ?
C41 C40 N3 C39 0.5(2) . . . . ?
C38 C39 N3 C40 0.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660953
