#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107001.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_7107001
loop_
_publ_author_name
'Srinu Tothadi'
'Arijit Mukherjee'
'Gautam R. Desiraju'
_publ_section_title
;
 Shape and size mimicry in the design of ternary molecular solids: towards
 a robust strategy for crystal engineering
;
_journal_name_full               Chem.Commun.
_journal_page_first              12080
_journal_paper_doi               10.1039/c1cc14567c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C83 H64 N6 O6'
_chemical_formula_weight         1241.40
_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                91.768(12)
_cell_angle_beta                 96.793(14)
_cell_angle_gamma                93.035(13)
_cell_formula_units_Z            1
_cell_length_a                   7.509(6)
_cell_length_b                   8.755(6)
_cell_length_c                   24.70(2)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1609(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'XtaLABmini: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from 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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17140
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1104P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                4555
_reflns_number_total             7370
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc14567c.txt
_cod_data_source_block           26dht-44bp-pyrene_meoh5(6.7)
_cod_database_code               7107001
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 0.5921(6) 0.6687(5) 0.42570(17) 0.0498(10) Uani 0.50 1 d P
O3 O 0.6458(5) 0.2551(4) 0.54087(16) 0.0512(10) Uani 0.50 1 d P
C1 C 0.5240(14) 0.5881(8) 0.4651(3) 0.0347(17) Uani 0.50 1 d P
C2 C 0.6182(9) 0.4620(7) 0.4845(3) 0.0330(13) Uani 0.50 1 d P
C3 C 0.5447(13) 0.3761(9) 0.5244(3) 0.0341(18) Uani 0.50 1 d P
C4 C 0.3888(10) 0.4125(9) 0.5476(3) 0.0423(17) Uani 0.50 1 d P
C5 C 0.3000(14) 0.5423(8) 0.5287(3) 0.0400(15) Uani 0.50 1 d P
C6 C 0.3690(10) 0.6279(8) 0.4880(3) 0.0400(16) Uani 0.50 1 d P
C7 C 0.7928(10) 0.4256(8) 0.4630(3) 0.0415(14) Uani 0.50 1 d P
H1 H 0.488(9) 0.764(8) 0.419(3) 0.07(2) Uiso 0.50 1 d P
H7B H 0.797(9) 0.474(8) 0.432(3) 0.07(2) Uiso 0.50 1 d P
H7A H 0.893(11) 0.483(9) 0.481(3) 0.09(3) Uiso 0.50 1 d P
H7C H 0.787(9) 0.334(8) 0.452(3) 0.06(2) Uiso 0.50 1 d P
O8 O 0.5256(2) 0.80239(19) 0.14702(7) 0.0348(4) Uani 1 1 d .
O10 O 0.2517(2) 1.21600(19) 0.05820(7) 0.0398(4) Uani 1 1 d .
C8 C 0.3738(3) 0.8806(3) 0.13399(9) 0.0285(5) Uani 1 1 d .
C9 C 0.3877(3) 1.0090(3) 0.10212(9) 0.0281(5) Uani 1 1 d .
C10 C 0.2331(3) 1.0891(3) 0.08833(9) 0.0306(5) Uani 1 1 d .
C11 C 0.0688(3) 1.0408(3) 0.10505(10) 0.0377(6) Uani 1 1 d .
H11 H -0.0354 1.0955 0.0952 0.045 Uiso 1 1 calc R
C12 C 0.0593(3) 0.9127(3) 0.13605(11) 0.0421(6) Uani 1 1 d .
H12 H -0.0526 0.8793 0.1472 0.050 Uiso 1 1 calc R
C13 C 0.2104(3) 0.8316(3) 0.15122(10) 0.0371(6) Uani 1 1 d .
H13 H 0.2027 0.7443 0.1729 0.044 Uiso 1 1 calc R
C14 C 0.5609(3) 1.0587(3) 0.08139(10) 0.0370(6) Uani 1 1 d .
H14A H 0.5413 1.0647 0.0416 0.056 Uiso 1 1 calc R
H14B H 0.6512 0.9844 0.0914 0.056 Uiso 1 1 calc R
H14C H 0.6033 1.1596 0.0977 0.056 Uiso 1 1 calc R
H8 H 0.487(5) 0.699(4) 0.1654(14) 0.078(10) Uiso 1 1 d .
H10 H 0.133(5) 1.267(4) 0.0530(13) 0.072(10) Uiso 1 1 d .
N1 N 0.4443(3) -0.0807(3) 0.37958(11) 0.0522(6) Uani 1 1 d .
N2 N 0.4604(3) 0.5496(3) 0.20451(10) 0.0454(6) Uani 1 1 d .
C22 C 0.3555(4) -0.0890(3) 0.32958(13) 0.0491(7) Uani 1 1 d .
H22 H 0.2925 -0.1831 0.3176 0.059 Uiso 1 1 calc R
C23 C 0.3484(3) 0.0297(3) 0.29389(12) 0.0414(6) Uani 1 1 d .
H23 H 0.2830 0.0160 0.2586 0.050 Uiso 1 1 calc R
C24 C 0.4384(3) 0.1696(3) 0.31036(10) 0.0337(5) Uani 1 1 d .
C25 C 0.5302(4) 0.1795(3) 0.36282(11) 0.0439(6) Uani 1 1 d .
H25 H 0.5938 0.2723 0.3762 0.053 Uiso 1 1 calc R
C26 C 0.5286(4) 0.0544(3) 0.39530(13) 0.0536(8) Uani 1 1 d .
H26 H 0.5913 0.0649 0.4311 0.064 Uiso 1 1 calc R
C27 C 0.4054(4) 0.4086(3) 0.18520(12) 0.0480(7) Uani 1 1 d .
H27 H 0.3725 0.3933 0.1470 0.058 Uiso 1 1 calc R
C28 C 0.3939(4) 0.2836(3) 0.21790(11) 0.0415(6) Uani 1 1 d .
H28 H 0.3531 0.1858 0.2021 0.050 Uiso 1 1 calc R
C29 C 0.4420(3) 0.3016(3) 0.27388(10) 0.0325(5) Uani 1 1 d .
C30 C 0.4963(3) 0.4491(3) 0.29406(11) 0.0370(6) Uani 1 1 d .
H30 H 0.5283 0.4684 0.3321 0.044 Uiso 1 1 calc R
C31 C 0.5035(4) 0.5670(3) 0.25863(12) 0.0429(6) Uani 1 1 d .
H31 H 0.5413 0.6665 0.2734 0.052 Uiso 1 1 calc R
N3 N 0.9303(3) 0.3552(2) 0.03704(8) 0.0350(5) Uani 1 1 d .
C32 C 0.8189(3) 0.2963(3) -0.00517(11) 0.0416(6) Uani 1 1 d .
H32 H 0.8571 0.2136 -0.0259 0.050 Uiso 1 1 calc R
C33 C 0.6506(3) 0.3487(3) -0.02063(11) 0.0397(6) Uani 1 1 d .
H33 H 0.5761 0.3009 -0.0509 0.048 Uiso 1 1 calc R
C34 C 0.5903(3) 0.4707(2) 0.00787(9) 0.0287(5) Uani 1 1 d .
C35 C 0.7068(3) 0.5328(3) 0.05184(10) 0.0402(6) Uani 1 1 d .
H35 H 0.6729 0.6161 0.0732 0.048 Uiso 1 1 calc R
C36 C 0.8718(3) 0.4726(3) 0.06432(11) 0.0419(6) Uani 1 1 d .
H36 H 0.9492 0.5178 0.0944 0.050 Uiso 1 1 calc R
C37 C 0.9368(4) 0.4858(4) 0.22564(16) 0.0617(9) Uani 1 1 d .
H37 H 0.9287 0.5652 0.2003 0.074 Uiso 1 1 calc R
C38 C 0.8682(4) 0.3418(4) 0.20993(13) 0.0534(7) Uani 1 1 d .
H38 H 0.8144 0.3217 0.1735 0.064 Uiso 1 1 calc R
C39 C 0.8758(3) 0.2228(3) 0.24687(11) 0.0435(6) Uani 1 1 d .
C40 C 0.8013(4) 0.0707(3) 0.23187(12) 0.0485(7) Uani 1 1 d .
H40 H 0.7438 0.0499 0.1958 0.058 Uiso 1 1 calc R
C41 C 0.8105(4) -0.0422(3) 0.26704(12) 0.0461(7) Uani 1 1 d .
H41 H 0.7613 -0.1415 0.2551 0.055 Uiso 1 1 calc R
C42 C 0.8931(3) -0.0178(3) 0.32265(11) 0.0432(6) Uani 1 1 d .
C43 C 0.9018(4) -0.1337(4) 0.36042(13) 0.0564(8) Uani 1 1 d .
H43 H 0.8514 -0.2335 0.3499 0.068 Uiso 1 1 calc R
C44 C 0.9841(4) -0.1031(5) 0.41319(15) 0.0657(9) Uani 1 1 d .
H44 H 0.9879 -0.1819 0.4388 0.079 Uiso 1 1 calc R
C45 C 1.0602(4) 0.0402(5) 0.42883(13) 0.0677(10) Uani 1 1 d .
H45 H 1.1179 0.0578 0.4650 0.081 Uiso 1 1 calc R
C46 C 1.0549(4) 0.1612(4) 0.39288(12) 0.0534(8) Uani 1 1 d .
C47 C 1.1318(4) 0.3156(5) 0.40686(14) 0.0687(11) Uani 1 1 d .
H47 H 1.1929 0.3374 0.4424 0.082 Uiso 1 1 calc R
C48 C 1.1188(4) 0.4286(4) 0.37094(15) 0.0621(9) Uani 1 1 d .
H48 H 1.1691 0.5282 0.3820 0.075 Uiso 1 1 calc R
C49 C 1.0319(4) 0.4018(3) 0.31711(13) 0.0519(8) Uani 1 1 d .
C50 C 0.9588(3) 0.2523(3) 0.30139(11) 0.0410(6) Uani 1 1 d .
C51 C 0.9683(3) 0.1311(3) 0.33902(11) 0.0418(6) Uani 1 1 d .
C59 C 1.0178(4) 0.5167(3) 0.27814(16) 0.0601(9) Uani 1 1 d .
H59 H 1.0652 0.6176 0.2884 0.072 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 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 33.4(4) 2_666 .
C4 O1 C3 54.2(5) 2_666 2_666
C1 O1 C3 21.6(4) . 2_666
C4 O1 H1 134(3) 2_666 .
C1 O1 H1 101(3) . .
C3 O1 H1 80(3) 2_666 .
C6 O3 C3 32.6(4) 2_666 .
C6 O3 C1 47.1(4) 2_666 2_666
C3 O3 C1 15.1(4) . 2_666
C3 C1 C4 153.3(17) 2_666 2_666
C3 C1 O1 112.3(12) 2_666 .
C4 C1 O1 46.0(8) 2_666 .
C3 C1 C6 12.7(9) 2_666 .
C4 C1 C6 166.0(12) 2_666 .
O1 C1 C6 122.9(8) . .
C3 C1 C2 129.5(14) 2_666 .
C4 C1 C2 71.7(10) 2_666 .
O1 C1 C2 117.2(9) . .
C6 C1 C2 119.8(8) . .
C3 C1 C2 46.9(10) 2_666 2_666
C4 C1 C2 153.7(10) 2_666 2_666
O1 C1 C2 159.1(7) . 2_666
C6 C1 C2 36.3(5) . 2_666
C2 C1 C2 83.5(6) . 2_666
C3 C1 C5 151.0(13) 2_666 2_666
C4 C1 C5 49.1(9) 2_666 2_666
O1 C1 C5 94.6(8) . 2_666
C6 C1 C5 142.4(7) . 2_666
C2 C1 C5 22.7(3) . 2_666
C2 C1 C5 106.1(6) 2_666 2_666
C3 C1 O3 31.4(9) 2_666 2_666
C4 C1 O3 126.4(10) 2_666 2_666
O1 C1 O3 81.6(4) . 2_666
C6 C1 O3 41.3(5) . 2_666
C2 C1 O3 160.9(8) . 2_666
C2 C1 O3 77.5(5) 2_666 2_666
C5 C1 O3 174.0(6) 2_666 2_666
C5 C2 C6 101.9(11) 2_666 2_666
C5 C2 C4 77.7(9) 2_666 2_666
C6 C2 C4 174.7(8) 2_666 2_666
C5 C2 C3 133.6(11) 2_666 .
C6 C2 C3 31.7(4) 2_666 .
C4 C2 C3 148.5(7) 2_666 .
C5 C2 C1 109.2(11) 2_666 .
C6 C2 C1 148.6(8) 2_666 .
C4 C2 C1 31.6(4) 2_666 .
C3 C2 C1 117.1(6) . .
C5 C2 C7 10.9(7) 2_666 .
C6 C2 C7 91.2(7) 2_666 .
C4 C2 C7 88.5(6) 2_666 .
C3 C2 C7 122.8(7) . .
C1 C2 C7 120.1(7) . .
C5 C2 C1 153.7(10) 2_666 2_666
C6 C2 C1 52.1(5) 2_666 2_666
C4 C2 C1 127.6(6) 2_666 2_666
C3 C2 C1 21.0(4) . 2_666
C1 C2 C1 96.5(6) . 2_666
C7 C2 C1 143.1(6) . 2_666
C5 C2 C3 124.6(10) 2_666 2_666
C6 C2 C3 132.7(7) 2_666 2_666
C4 C2 C3 47.1(4) 2_666 2_666
C3 C2 C3 101.5(5) . 2_666
C1 C2 C3 16.1(5) . 2_666
C7 C2 C3 135.5(6) . 2_666
C1 C2 C3 80.6(4) 2_666 2_666
C1 C3 C6 155.6(17) 2_666 2_666
C1 C3 O3 133.5(13) 2_666 .
C6 C3 O3 65.5(10) 2_666 .
C1 C3 C2 112.2(13) 2_666 .
C6 C3 C2 47.6(8) 2_666 .
O3 C3 C2 113.0(8) . .
C1 C3 C4 14.0(9) 2_666 .
C6 C3 C4 169.6(12) 2_666 .
O3 C3 C4 122.8(7) . .
C2 C3 C4 124.1(8) . .
C1 C3 O1 46.1(10) 2_666 2_666
C6 C3 O1 152.1(11) 2_666 2_666
O3 C3 O1 88.1(4) . 2_666
C2 C3 O1 158.3(8) . 2_666
C4 C3 O1 34.7(4) . 2_666
C1 C3 C2 34.4(10) 2_666 2_666
C6 C3 C2 125.6(10) 2_666 2_666
O3 C3 C2 167.9(7) . 2_666
C2 C3 C2 78.5(5) . 2_666
C4 C3 C2 45.6(5) . 2_666
O1 C3 C2 80.1(6) 2_666 2_666
C1 C3 C5 127.2(13) 2_666 2_666
C6 C3 C5 32.2(8) 2_666 2_666
O3 C3 C5 97.5(6) . 2_666
C2 C3 C5 15.5(4) . 2_666
C4 C3 C5 139.5(7) . 2_666
O1 C3 C5 171.8(6) 2_666 2_666
C2 C3 C5 94.0(5) 2_666 2_666
C1 C4 O1 100.6(10) 2_666 2_666
C1 C4 C2 76.7(10) 2_666 2_666
O1 C4 C2 171.4(8) 2_666 2_666
C1 C4 C3 12.7(8) 2_666 .
O1 C4 C3 91.0(7) 2_666 .
C2 C4 C3 87.4(7) 2_666 .
C1 C4 C5 107.0(11) 2_666 .
O1 C4 C5 150.7(9) 2_666 .
C2 C4 C5 30.4(3) 2_666 .
C3 C4 C5 117.7(8) . .
C1 C4 C7 125.2(10) 2_666 2_666
O1 C4 C7 132.9(8) 2_666 2_666
C2 C4 C7 48.6(4) 2_666 2_666
C3 C4 C7 135.9(7) . 2_666
C5 C4 C7 18.3(4) . 2_666
C2 C5 C7 159.4(13) 2_666 2_666
C2 C5 C6 47.4(8) 2_666 .
C7 C5 C6 112.1(9) 2_666 .
C2 C5 C4 71.9(10) 2_666 .
C7 C5 C4 128.7(10) 2_666 .
C6 C5 C4 119.2(9) . .
C2 C5 C1 48.1(9) 2_666 2_666
C7 C5 C1 152.5(9) 2_666 2_666
C6 C5 C1 95.4(7) . 2_666
C4 C5 C1 23.9(4) . 2_666
C2 C5 C3 30.9(7) 2_666 2_666
C7 C5 C3 128.6(8) 2_666 2_666
C6 C5 C3 16.6(4) . 2_666
C4 C5 C3 102.8(7) . 2_666
C1 C5 C3 78.9(5) 2_666 2_666
C3 C6 C2 100.6(11) 2_666 2_666
C3 C6 O3 81.9(10) 2_666 2_666
C2 C6 O3 174.3(8) 2_666 2_666
C3 C6 C5 131.3(11) 2_666 .
C2 C6 C5 30.6(5) 2_666 .
O3 C6 C5 146.4(8) 2_666 .
C3 C6 C1 11.7(8) 2_666 .
C2 C6 C1 91.5(8) 2_666 .
O3 C6 C1 91.6(7) 2_666 .
C5 C6 C1 122.0(8) . .
C3 C6 C7 154.8(10) 2_666 2_666
C2 C6 C7 54.4(5) 2_666 2_666
O3 C6 C7 122.7(6) 2_666 2_666
C5 C6 C7 23.7(4) . 2_666
C1 C6 C7 145.7(7) . 2_666
C5 C7 C2 9.8(6) 2_666 .
C5 C7 C6 44.2(6) 2_666 2_666
C2 C7 C6 34.5(4) . 2_666
C5 C7 C4 33.1(7) 2_666 2_666
C2 C7 C4 42.8(4) . 2_666
C6 C7 C4 77.2(4) 2_666 2_666
C5 C7 H7B 98(4) 2_666 .
C2 C7 H7B 107(4) . .
C6 C7 H7B 140(4) 2_666 .
C4 C7 H7B 67(4) 2_666 .
C5 C7 H7A 111(5) 2_666 .
C2 C7 H7A 113(5) . .
C6 C7 H7A 111(5) 2_666 .
C4 C7 H7A 101(5) 2_666 .
H7B C7 H7A 93(6) . .
C5 C7 H7C 116(5) 2_666 .
C2 C7 H7C 110(5) . .
C6 C7 H7C 89(5) 2_666 .
C4 C7 H7C 131(5) 2_666 .
H7B C7 H7C 101(6) . .
H7A C7 H7C 128(7) . .
C8 O8 H8 107.9(18) . .
C10 O10 H10 109.2(19) . .
O8 C8 C13 120.9(2) . .
O8 C8 C9 117.8(2) . .
C13 C8 C9 121.3(2) . .
C8 C9 C10 118.2(2) . .
C8 C9 C14 121.74(19) . .
C10 C9 C14 120.1(2) . .
O10 C10 C11 122.1(2) . .
O10 C10 C9 116.9(2) . .
C11 C10 C9 121.1(2) . .
C12 C11 C10 119.3(2) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 121.3(2) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C8 118.8(2) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C22 N1 C26 115.8(2) . .
C27 N2 C31 116.5(2) . .
N1 C22 C23 124.6(3) . .
N1 C22 H22 117.7 . .
C23 C22 H22 117.7 . .
C22 C23 C24 119.2(3) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 116.5(2) . .
C25 C24 C29 121.0(2) . .
C23 C24 C29 122.5(2) . .
C26 C25 C24 119.9(3) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
N1 C26 C25 124.0(3) . .
N1 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
N2 C27 C28 123.5(3) . .
N2 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C27 C28 C29 119.8(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 116.6(2) . .
C28 C29 C24 121.7(2) . .
C30 C29 C24 121.7(2) . .
C31 C30 C29 119.7(2) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
N2 C31 C30 123.8(2) . .
N2 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
C32 N3 C36 115.9(2) . .
N3 C32 C33 123.7(2) . .
N3 C32 H32 118.1 . .
C33 C32 H32 118.1 . .
C32 C33 C34 120.2(2) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C35 116.2(2) . .
C33 C34 C34 121.3(3) . 2_665
C35 C34 C34 122.5(3) . 2_665
C36 C35 C34 119.5(2) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N3 C36 C35 124.5(2) . .
N3 C36 H36 117.8 . .
C35 C36 H36 117.8 . .
C38 C37 C59 120.3(3) . .
C38 C37 H37 119.8 . .
C59 C37 H37 119.8 . .
C37 C38 C39 121.0(3) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C38 C39 C50 119.6(3) . .
C38 C39 C40 122.3(3) . .
C50 C39 C40 118.1(3) . .
C41 C40 C39 122.0(3) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C40 C41 C42 121.9(3) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C43 C42 C51 119.3(3) . .
C43 C42 C41 122.9(3) . .
C51 C42 C41 117.8(3) . .
C44 C43 C42 120.1(3) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.7(3) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 121.8(3) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C45 C46 C51 117.7(3) . .
C45 C46 C47 124.6(3) . .
C51 C46 C47 117.6(3) . .
C48 C47 C46 122.1(3) . .
C48 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C47 C48 C49 121.4(3) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C59 C49 C50 118.5(3) . .
C59 C49 C48 123.0(3) . .
C50 C49 C48 118.4(3) . .
C49 C50 C39 119.0(3) . .
C49 C50 C51 121.2(3) . .
C39 C50 C51 119.8(2) . .
C46 C51 C42 120.3(3) . .
C46 C51 C50 119.2(3) . .
C42 C51 C50 120.4(2) . .
C37 C59 C49 121.6(3) . .
C37 C59 H59 119.2 . .
C49 C59 H59 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C4 0.989(8) 2_666
O1 C1 1.353(10) .
O1 C3 1.736(10) 2_666
O1 H1 1.18(7) .
O3 C6 1.268(9) 2_666
O3 C3 1.379(9) .
O3 C1 1.920(10) 2_666
C1 C3 0.689(8) 2_666
C1 C4 0.758(8) 2_666
C1 C6 1.408(10) .
C1 C2 1.408(10) .
C1 C2 1.783(12) 2_666
C1 C5 1.788(14) 2_666
C1 O3 1.920(10) 2_666
C2 C5 0.731(8) 2_666
C2 C6 1.056(9) 2_666
C2 C4 1.374(11) 2_666
C2 C3 1.404(10) .
C2 C7 1.517(8) .
C2 C1 1.783(12) 2_666
C2 C3 1.922(12) 2_666
C3 C1 0.689(8) 2_666
C3 C6 0.751(8) 2_666
C3 C4 1.408(9) .
C3 O1 1.736(10) 2_666
C3 C2 1.922(12) 2_666
C3 C5 1.981(12) 2_666
C4 C1 0.758(8) 2_666
C4 O1 0.989(8) 2_666
C4 C2 1.374(11) 2_666
C4 C5 1.412(11) .
C4 C7 2.021(11) 2_666
C5 C2 0.731(8) 2_666
C5 C7 0.811(9) 2_666
C5 C6 1.403(10) .
C5 C1 1.788(14) 2_666
C5 C3 1.981(12) 2_666
C6 C3 0.751(8) 2_666
C6 C2 1.056(9) 2_666
C6 O3 1.268(9) 2_666
C6 C7 1.866(11) 2_666
C7 C5 0.811(9) 2_666
C7 C6 1.866(11) 2_666
C7 C4 2.021(11) 2_666
C7 H7B 0.90(7) .
C7 H7A 0.94(8) .
C7 H7C 0.84(7) .
O8 C8 1.372(3) .
O8 H8 1.06(4) .
O10 C10 1.367(3) .
O10 H10 1.01(3) .
C8 C13 1.396(3) .
C8 C9 1.398(3) .
C9 C10 1.401(3) .
C9 C14 1.502(3) .
C10 C11 1.395(3) .
C11 C12 1.381(3) .
C11 H11 0.9500 .
C12 C13 1.390(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N1 C22 1.330(4) .
N1 C26 1.336(4) .
N2 C27 1.336(4) .
N2 C31 1.340(4) .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 C24 1.393(3) .
C23 H23 0.9500 .
C24 C25 1.392(4) .
C24 C29 1.488(3) .
C25 C26 1.377(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.385(4) .
C27 H27 0.9500 .
C28 C29 1.389(4) .
C28 H28 0.9500 .
C29 C30 1.393(3) .
C30 C31 1.376(4) .
C30 H30 0.9500 .
C31 H31 0.9500 .
N3 C32 1.329(3) .
N3 C36 1.334(3) .
C32 C33 1.382(3) .
C32 H32 0.9500 .
C33 C34 1.387(3) .
C33 H33 0.9500 .
C34 C35 1.389(3) .
C34 C34 1.488(4) 2_665
C35 C36 1.377(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.363(4) .
C37 C59 1.378(5) .
C37 H37 0.9500 .
C38 C39 1.405(4) .
C38 H38 0.9500 .
C39 C50 1.425(4) .
C39 C40 1.437(4) .
C40 C41 1.336(4) .
C40 H40 0.9500 .
C41 C42 1.443(4) .
C41 H41 0.9500 .
C42 C43 1.398(4) .
C42 C51 1.421(4) .
C43 C44 1.387(5) .
C43 H43 0.9500 .
C44 C45 1.376(5) .
C44 H44 0.9500 .
C45 C46 1.402(5) .
C45 H45 0.9500 .
C46 C51 1.420(4) .
C46 C47 1.457(5) .
C47 C48 1.349(5) .
C47 H47 0.9500 .
C48 C49 1.417(4) .
C48 H48 0.9500 .
C49 C59 1.413(5) .
C49 C50 1.417(4) .
C50 C51 1.431(4) .
C59 H59 0.9500 .
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_4
C4 O1 C1 C3 161.2(18) 2_666 2_666
C3 O1 C1 C4 -161.2(18) 2_666 2_666
C4 O1 C1 C6 169.2(14) 2_666 .
C3 O1 C1 C6 8.0(9) 2_666 .
C4 O1 C1 C2 -8.9(8) 2_666 .
C3 O1 C1 C2 -170.1(18) 2_666 .
C4 O1 C1 C2 164(2) 2_666 2_666
C3 O1 C1 C2 3.3(11) 2_666 2_666
C4 O1 C1 C5 -7.6(8) 2_666 2_666
C3 O1 C1 C5 -168.8(15) 2_666 2_666
C4 O1 C1 O3 167.8(10) 2_666 2_666
C3 O1 C1 O3 6.6(11) 2_666 2_666
C3 C1 C2 C5 -164.7(17) 2_666 2_666
C4 C1 C2 C5 -3.3(12) 2_666 2_666
O1 C1 C2 C5 3.4(12) . 2_666
C6 C1 C2 C5 -174.7(10) . 2_666
C2 C1 C2 C5 -174.2(11) 2_666 2_666
O3 C1 C2 C5 -166.7(17) 2_666 2_666
C3 C1 C2 C6 8(3) 2_666 2_666
C4 C1 C2 C6 169.8(15) 2_666 2_666
O1 C1 C2 C6 176.5(12) . 2_666
C6 C1 C2 C6 -2(2) . 2_666
C2 C1 C2 C6 -1.1(14) 2_666 2_666
C5 C1 C2 C6 173(2) 2_666 2_666
O3 C1 C2 C6 6(3) 2_666 2_666
C3 C1 C2 C4 -161(2) 2_666 2_666
O1 C1 C2 C4 6.7(6) . 2_666
C6 C1 C2 C4 -171.4(13) . 2_666
C2 C1 C2 C4 -170.9(10) 2_666 2_666
C5 C1 C2 C4 3.3(12) 2_666 2_666
O3 C1 C2 C4 -163(2) 2_666 2_666
C3 C1 C2 C3 14(2) 2_666 .
C4 C1 C2 C3 174.9(9) 2_666 .
O1 C1 C2 C3 -178.3(6) . .
C6 C1 C2 C3 3.5(11) . .
C2 C1 C2 C3 4.0(6) 2_666 .
C5 C1 C2 C3 178.2(14) 2_666 .
O3 C1 C2 C3 12(2) 2_666 .
C3 C1 C2 C7 -165.4(15) 2_666 .
C4 C1 C2 C7 -4.1(10) 2_666 .
O1 C1 C2 C7 2.7(10) . .
C6 C1 C2 C7 -175.5(7) . .
C2 C1 C2 C7 -175.0(8) 2_666 .
C5 C1 C2 C7 -0.8(7) 2_666 .
O3 C1 C2 C7 -167.4(16) 2_666 .
C3 C1 C2 C1 9.5(15) 2_666 2_666
C4 C1 C2 C1 170.9(10) 2_666 2_666
O1 C1 C2 C1 177.6(8) . 2_666
C6 C1 C2 C1 -0.5(6) . 2_666
C2 C1 C2 C1 0.000(1) 2_666 2_666
C5 C1 C2 C1 174.2(11) 2_666 2_666
O3 C1 C2 C1 7.5(18) 2_666 2_666
C4 C1 C2 C3 161(2) 2_666 2_666
O1 C1 C2 C3 168(2) . 2_666
C6 C1 C2 C3 -10.0(12) . 2_666
C2 C1 C2 C3 -9.5(15) 2_666 2_666
C5 C1 C2 C3 164.7(17) 2_666 2_666
O3 C1 C2 C3 -2.0(11) 2_666 2_666
C6 O3 C3 C1 -161(2) 2_666 2_666
C1 O3 C3 C6 161(2) 2_666 2_666
C6 O3 C3 C2 4.2(6) 2_666 .
C1 O3 C3 C2 166(2) 2_666 .
C6 O3 C3 C4 -172.9(14) 2_666 .
C1 O3 C3 C4 -11.5(13) 2_666 .
C6 O3 C3 O1 -170.6(10) 2_666 2_666
C1 O3 C3 O1 -9.1(15) 2_666 2_666
C6 O3 C3 C2 -158(3) 2_666 2_666
C1 O3 C3 C2 3.4(19) 2_666 2_666
C6 O3 C3 C5 3.5(7) 2_666 2_666
C1 O3 C3 C5 165(2) 2_666 2_666
C5 C2 C3 C1 166.4(16) 2_666 2_666
C6 C2 C3 C1 163.6(18) 2_666 2_666
C4 C2 C3 C1 -6(2) 2_666 2_666
C1 C2 C3 C1 -11.3(18) . 2_666
C7 C2 C3 C1 167.7(12) . 2_666
C3 C2 C3 C1 -7.5(12) 2_666 2_666
C5 C2 C3 C6 2.8(16) 2_666 2_666
C4 C2 C3 C6 -169.8(15) 2_666 2_666
C1 C2 C3 C6 -174.9(11) . 2_666
C7 C2 C3 C6 4.1(11) . 2_666
C1 C2 C3 C6 -163.6(18) 2_666 2_666
C3 C2 C3 C6 -171.1(11) 2_666 2_666
C5 C2 C3 O3 -2.4(16) 2_666 .
C6 C2 C3 O3 -5.2(8) 2_666 .
C4 C2 C3 O3 -175.0(10) 2_666 .
C1 C2 C3 O3 179.9(5) . .
C7 C2 C3 O3 -1.1(10) . .
C1 C2 C3 O3 -168.8(17) 2_666 .
C3 C2 C3 O3 -176.3(7) 2_666 .
C5 C2 C3 C4 174.7(13) 2_666 .
C6 C2 C3 C4 171.9(15) 2_666 .
C4 C2 C3 C4 2(2) 2_666 .
C1 C2 C3 C4 -3.0(12) . .
C7 C2 C3 C4 176.0(7) . .
C1 C2 C3 C4 8.3(9) 2_666 .
C3 C2 C3 C4 0.8(7) 2_666 .
C5 C2 C3 O1 163.3(15) 2_666 2_666
C6 C2 C3 O1 161(2) 2_666 2_666
C4 C2 C3 O1 -9(3) 2_666 2_666
C1 C2 C3 O1 -14(2) . 2_666
C7 C2 C3 O1 164.6(14) . 2_666
C1 C2 C3 O1 -3.1(11) 2_666 2_666
C3 C2 C3 O1 -10.6(17) 2_666 2_666
C5 C2 C3 C2 173.9(15) 2_666 2_666
C6 C2 C3 C2 171.1(11) 2_666 2_666
C4 C2 C3 C2 1.3(12) 2_666 2_666
C1 C2 C3 C2 -3.8(6) . 2_666
C7 C2 C3 C2 175.2(8) . 2_666
C1 C2 C3 C2 7.5(12) 2_666 2_666
C3 C2 C3 C2 0.0 2_666 2_666
C6 C2 C3 C5 -2.8(16) 2_666 2_666
C4 C2 C3 C5 -173(2) 2_666 2_666
C1 C2 C3 C5 -177.7(19) . 2_666
C7 C2 C3 C5 1.3(10) . 2_666
C1 C2 C3 C5 -166.4(16) 2_666 2_666
C3 C2 C3 C5 -173.9(15) 2_666 2_666
C6 C3 C4 C1 2(6) 2_666 2_666
O3 C3 C4 C1 143(4) . 2_666
C2 C3 C4 C1 -33(3) . 2_666
O1 C3 C4 C1 139(3) 2_666 2_666
C2 C3 C4 C1 -32(3) 2_666 2_666
C5 C3 C4 C1 -31(3) 2_666 2_666
C1 C3 C4 O1 -139(3) 2_666 2_666
C6 C3 C4 O1 -137(6) 2_666 2_666
O3 C3 C4 O1 4.1(10) . 2_666
C2 C3 C4 O1 -172.6(7) . 2_666
C2 C3 C4 O1 -171.5(7) 2_666 2_666
C5 C3 C4 O1 -170.4(8) 2_666 2_666
C1 C3 C4 C2 32(3) 2_666 2_666
C6 C3 C4 C2 34(6) 2_666 2_666
O3 C3 C4 C2 175.7(7) . 2_666
C2 C3 C4 C2 -1.1(10) . 2_666
O1 C3 C4 C2 171.5(7) 2_666 2_666
C5 C3 C4 C2 1.1(11) 2_666 2_666
C1 C3 C4 C5 34(3) 2_666 .
C6 C3 C4 C5 36(7) 2_666 .
O3 C3 C4 C5 177.8(6) . .
C2 C3 C4 C5 1.1(12) . .
O1 C3 C4 C5 173.7(10) 2_666 .
C2 C3 C4 C5 2.1(5) 2_666 .
C5 C3 C4 C5 3.2(14) 2_666 .
C1 C3 C4 C7 36(4) 2_666 2_666
C6 C3 C4 C7 38(7) 2_666 2_666
O3 C3 C4 C7 179.4(5) . 2_666
C2 C3 C4 C7 2.6(14) . 2_666
O1 C3 C4 C7 175.2(11) 2_666 2_666
C2 C3 C4 C7 3.7(6) 2_666 2_666
C5 C3 C4 C7 4.8(16) 2_666 2_666
C1 C4 C5 C2 3.2(12) 2_666 2_666
O1 C4 C5 C2 162.8(16) 2_666 2_666
C3 C4 C5 C2 -4.2(10) . 2_666
C7 C4 C5 C2 179.2(16) 2_666 2_666
C1 C4 C5 C7 -175.9(12) 2_666 2_666
O1 C4 C5 C7 -16(2) 2_666 2_666
C2 C4 C5 C7 -179.2(16) 2_666 2_666
C3 C4 C5 C7 176.6(10) . 2_666
C1 C4 C5 C6 7.8(11) 2_666 .
O1 C4 C5 C6 167.4(13) 2_666 .
C2 C4 C5 C6 4.6(7) 2_666 .
C3 C4 C5 C6 0.4(10) . .
C7 C4 C5 C6 -176.2(14) 2_666 .
O1 C4 C5 C1 160(2) 2_666 2_666
C2 C4 C5 C1 -3.2(12) 2_666 2_666
C3 C4 C5 C1 -7.5(8) . 2_666
C7 C4 C5 C1 175.9(12) 2_666 2_666
C1 C4 C5 C3 5.3(10) 2_666 2_666
O1 C4 C5 C3 164.9(13) 2_666 2_666
C2 C4 C5 C3 2.1(7) 2_666 2_666
C3 C4 C5 C3 -2.2(9) . 2_666
C7 C4 C5 C3 -178.8(13) 2_666 2_666
C2 C5 C6 C3 -2.7(16) 2_666 2_666
C7 C5 C6 C3 174.5(14) 2_666 2_666
C4 C5 C6 C3 -8.6(16) . 2_666
C1 C5 C6 C3 -5.4(14) 2_666 2_666
C7 C5 C6 C2 177.2(15) 2_666 2_666
C4 C5 C6 C2 -5.9(9) . 2_666
C1 C5 C6 C2 -2.7(9) 2_666 2_666
C3 C5 C6 C2 2.7(16) 2_666 2_666
C2 C5 C6 O3 -170.8(14) 2_666 2_666
C7 C5 C6 O3 6.4(16) 2_666 2_666
C4 C5 C6 O3 -176.7(9) . 2_666
C1 C5 C6 O3 -173.6(10) 2_666 2_666
C3 C5 C6 O3 -168(2) 2_666 2_666
C2 C5 C6 C1 6.2(11) 2_666 .
C7 C5 C6 C1 -176.5(9) 2_666 .
C4 C5 C6 C1 0.3(11) . .
C1 C5 C6 C1 3.5(10) 2_666 .
C3 C5 C6 C1 8.9(11) 2_666 .
C2 C5 C6 C7 -177.2(14) 2_666 2_666
C4 C5 C6 C7 176.8(12) . 2_666
C1 C5 C6 C7 -180.0(10) 2_666 2_666
C3 C5 C6 C7 -174.5(14) 2_666 2_666
C4 C1 C6 C3 -2(5) 2_666 2_666
O1 C1 C6 C3 -36(4) . 2_666
C2 C1 C6 C3 142(4) . 2_666
C2 C1 C6 C3 142(4) 2_666 2_666
C5 C1 C6 C3 139(4) 2_666 2_666
O3 C1 C6 C3 -34(4) 2_666 2_666
C3 C1 C6 C2 -142(4) 2_666 2_666
C4 C1 C6 C2 -143(5) 2_666 2_666
O1 C1 C6 C2 -177.2(7) . 2_666
C2 C1 C6 C2 0.8(11) . 2_666
C5 C1 C6 C2 -2.5(13) 2_666 2_666
O3 C1 C6 C2 -175.2(8) 2_666 2_666
C3 C1 C6 O3 34(4) 2_666 2_666
C4 C1 C6 O3 32(5) 2_666 2_666
O1 C1 C6 O3 -2.0(9) . 2_666
C2 C1 C6 O3 176.0(6) . 2_666
C2 C1 C6 O3 175.2(8) 2_666 2_666
C5 C1 C6 O3 172.7(9) 2_666 2_666
C3 C1 C6 C5 -145(4) 2_666 .
C4 C1 C6 C5 -146(4) 2_666 .
O1 C1 C6 C5 179.6(6) . .
C2 C1 C6 C5 -2.3(11) . .
C2 C1 C6 C5 -3.2(6) 2_666 .
C5 C1 C6 C5 -5.7(16) 2_666 .
O3 C1 C6 C5 -178.4(9) 2_666 .
C3 C1 C6 C7 -147(4) 2_666 2_666
C4 C1 C6 C7 -149(4) 2_666 2_666
O1 C1 C6 C7 177.2(7) . 2_666
C2 C1 C6 C7 -4.8(16) . 2_666
C2 C1 C6 C7 -5.6(9) 2_666 2_666
C5 C1 C6 C7 -8(2) 2_666 2_666
O3 C1 C6 C7 179.2(14) 2_666 2_666
C6 C2 C7 C5 -173(4) 2_666 2_666
C4 C2 C7 C5 2(3) 2_666 2_666
C3 C2 C7 C5 -175(4) . 2_666
C1 C2 C7 C5 4(3) . 2_666
C1 C2 C7 C5 -168(4) 2_666 2_666
C3 C2 C7 C5 -2(3) 2_666 2_666
C5 C2 C7 C6 173(4) 2_666 2_666
C4 C2 C7 C6 174.7(8) 2_666 2_666
C3 C2 C7 C6 -2.1(6) . 2_666
C1 C2 C7 C6 176.8(10) . 2_666
C1 C2 C7 C6 5.1(8) 2_666 2_666
C3 C2 C7 C6 171.1(11) 2_666 2_666
C5 C2 C7 C4 -2(3) 2_666 2_666
C6 C2 C7 C4 -174.7(8) 2_666 2_666
C3 C2 C7 C4 -176.8(9) . 2_666
C1 C2 C7 C4 2.1(5) . 2_666
C1 C2 C7 C4 -169.5(12) 2_666 2_666
C3 C2 C7 C4 -3.6(6) 2_666 2_666
O8 C8 C9 C10 179.62(19) . .
C13 C8 C9 C10 0.8(3) . .
O8 C8 C9 C14 1.5(3) . .
C13 C8 C9 C14 -177.4(2) . .
C8 C9 C10 O10 178.6(2) . .
C14 C9 C10 O10 -3.3(3) . .
C8 C9 C10 C11 -1.1(3) . .
C14 C9 C10 C11 177.1(2) . .
O10 C10 C11 C12 -179.1(2) . .
C9 C10 C11 C12 0.5(4) . .
C10 C11 C12 C13 0.5(4) . .
C11 C12 C13 C8 -0.8(4) . .
O8 C8 C13 C12 -178.7(2) . .
C9 C8 C13 C12 0.1(4) . .
C26 N1 C22 C23 1.1(4) . .
N1 C22 C23 C24 -0.4(4) . .
C22 C23 C24 C25 -0.2(4) . .
C22 C23 C24 C29 178.2(2) . .
C23 C24 C25 C26 0.1(4) . .
C29 C24 C25 C26 -178.3(2) . .
C22 N1 C26 C25 -1.3(4) . .
C24 C25 C26 N1 0.7(5) . .
C31 N2 C27 C28 -0.8(4) . .
N2 C27 C28 C29 -0.4(4) . .
C27 C28 C29 C30 1.4(4) . .
C27 C28 C29 C24 -177.7(2) . .
C25 C24 C29 C28 162.6(2) . .
C23 C24 C29 C28 -15.7(4) . .
C25 C24 C29 C30 -16.4(4) . .
C23 C24 C29 C30 165.3(2) . .
C28 C29 C30 C31 -1.3(4) . .
C24 C29 C30 C31 177.8(2) . .
C27 N2 C31 C30 0.9(4) . .
C29 C30 C31 N2 0.2(4) . .
C36 N3 C32 C33 -1.0(4) . .
N3 C32 C33 C34 1.0(4) . .
C32 C33 C34 C35 -0.7(4) . .
C32 C33 C34 C34 -179.9(3) . 2_665
C33 C34 C35 C36 0.5(4) . .
C34 C34 C35 C36 179.7(3) 2_665 .
C32 N3 C36 C35 0.8(4) . .
C34 C35 C36 N3 -0.6(4) . .
C59 C37 C38 C39 1.0(4) . .
C37 C38 C39 C50 -0.9(4) . .
C37 C38 C39 C40 178.6(3) . .
C38 C39 C40 C41 179.4(3) . .
C50 C39 C40 C41 -1.1(4) . .
C39 C40 C41 C42 1.1(4) . .
C40 C41 C42 C43 179.0(3) . .
C40 C41 C42 C51 -1.1(4) . .
C51 C42 C43 C44 -0.3(4) . .
C41 C42 C43 C44 179.6(3) . .
C42 C43 C44 C45 -1.0(5) . .
C43 C44 C45 C46 1.3(5) . .
C44 C45 C46 C51 -0.3(4) . .
C44 C45 C46 C47 179.6(3) . .
C45 C46 C47 C48 -178.4(3) . .
C51 C46 C47 C48 1.6(4) . .
C46 C47 C48 C49 -1.1(5) . .
C47 C48 C49 C59 -179.1(3) . .
C47 C48 C49 C50 -0.4(4) . .
C59 C49 C50 C39 0.7(4) . .
C48 C49 C50 C39 -178.1(2) . .
C59 C49 C50 C51 -179.8(2) . .
C48 C49 C50 C51 1.4(4) . .
C38 C39 C50 C49 0.1(4) . .
C40 C39 C50 C49 -179.5(2) . .
C38 C39 C50 C51 -179.5(2) . .
C40 C39 C50 C51 1.0(4) . .
C45 C46 C51 C42 -1.0(4) . .
C47 C46 C51 C42 179.0(2) . .
C45 C46 C51 C50 179.4(2) . .
C47 C46 C51 C50 -0.5(4) . .
C43 C42 C51 C46 1.3(4) . .
C41 C42 C51 C46 -178.6(2) . .
C43 C42 C51 C50 -179.1(2) . .
C41 C42 C51 C50 1.0(4) . .
C49 C50 C51 C46 -0.9(4) . .
C39 C50 C51 C46 178.6(2) . .
C49 C50 C51 C42 179.5(2) . .
C39 C50 C51 C42 -1.0(4) . .
C38 C37 C59 C49 -0.2(4) . .
C50 C49 C59 C37 -0.6(4) . .
C48 C49 C59 C37 178.1(3) . .
