#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:14:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150962.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_7150962
loop_
_publ_author_name
'Groenendaal, Bas'
'Ruijter, Eelco'
'de Kanter, Frans J. J.'
'Lutz, Martin'
'Spek, Anthony L.'
'Orru, Romano V. A.'
_publ_section_title
;
 Generation of molecular diversity using a complexity-generating
 MCR-platform towards triazinane diones
;
_journal_issue                   17
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3158
_journal_page_last               3165
_journal_paper_doi               10.1039/b807138a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C32 H27 N3 O5'
_chemical_formula_sum            'C32 H27 N3 O5'
_chemical_formula_weight         533.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.6460(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8195(1)
_cell_length_b                   25.2307(3)
_cell_length_c                   11.4069(2)
_cell_measurement_reflns_used    31860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2608.20(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28707
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0716
_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)+(0.0722P)²+0.5297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4120
_reflns_number_total             5961
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b807138a.txt
_cod_data_source_block           s4067a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O14 O 0.30927(14) 0.59926(5) 0.41535(11) 0.0361(3) Uani 1 1 d . . .
O21 O -0.06914(13) 0.63439(5) 0.53972(11) 0.0325(3) Uani 1 1 d . . .
O36 O 0.19612(12) 0.46595(4) 0.66840(11) 0.0292(3) Uani 1 1 d . . .
O38 O 0.65149(14) 0.41237(5) 0.88609(12) 0.0420(3) Uani 1 1 d . . .
O39 O 0.53964(14) 0.34818(5) 0.74721(12) 0.0372(3) Uani 1 1 d . . .
N1 N 0.30105(15) 0.55802(5) 0.58851(13) 0.0270(3) Uani 1 1 d . . .
N3 N 0.13580(15) 0.62453(5) 0.49346(13) 0.0276(3) Uani 1 1 d . . .
N5 N 0.10447(15) 0.57414(5) 0.65350(13) 0.0270(3) Uani 1 1 d . . .
C2 C 0.25504(19) 0.59387(6) 0.49411(15) 0.0277(4) Uani 1 1 d . . .
C4 C 0.04801(18) 0.61231(6) 0.56245(15) 0.0270(4) Uani 1 1 d . . .
C6 C 0.26171(18) 0.56053(6) 0.69845(15) 0.0257(3) Uani 1 1 d . . .
C7 C 0.29767(17) 0.50429(6) 0.74846(15) 0.0251(3) Uani 1 1 d . . .
C8 C 0.31836(18) 0.48563(7) 0.87973(16) 0.0279(4) Uani 1 1 d . . .
H8 H 0.347(2) 0.5074(7) 0.9545(19) 0.032(5) Uiso 1 1 d . . .
C9 C 0.30917(18) 0.43339(7) 0.87040(17) 0.0317(4) Uani 1 1 d . . .
H9 H 0.330(2) 0.4092(7) 0.9366(18) 0.033(5) Uiso 1 1 d . . .
C10 C 0.27921(19) 0.42031(7) 0.73306(17) 0.0311(4) Uani 1 1 d . . .
H10 H 0.2276(19) 0.3869(7) 0.6966(17) 0.028(4) Uiso 1 1 d . . .
C11 C 0.42369(19) 0.42955(6) 0.70814(16) 0.0287(4) Uani 1 1 d . . .
H11 H 0.4036(19) 0.4195(7) 0.6222(18) 0.028(4) Uiso 1 1 d . . .
C12 C 0.43967(18) 0.48991(6) 0.72360(16) 0.0265(4) Uani 1 1 d . . .
H12 H 0.5304(19) 0.5006(6) 0.7930(16) 0.023(4) Uiso 1 1 d . . .
C13 C 0.4209(2) 0.52102(7) 0.60345(17) 0.0316(4) Uani 1 1 d . . .
H13A H 0.513(2) 0.5401(8) 0.6119(19) 0.040(5) Uiso 1 1 d . . .
H13B H 0.387(2) 0.4980(8) 0.527(2) 0.043(6) Uiso 1 1 d . . .
C15 C 0.08712(19) 0.66738(7) 0.40346(17) 0.0317(4) Uani 1 1 d . . .
C16 C 0.0145(2) 0.65708(8) 0.27578(17) 0.0379(4) Uani 1 1 d . . .
H16 H -0.0032 0.6216 0.2461 0.045 Uiso 1 1 calc R . .
C17 C -0.0323(2) 0.69883(10) 0.1913(2) 0.0521(6) Uani 1 1 d . . .
H17 H -0.0830 0.6921 0.1031 0.063 Uiso 1 1 calc R . .
C18 C -0.0052(2) 0.75030(10) 0.2352(3) 0.0616(7) Uani 1 1 d . . .
H18 H -0.0367 0.7791 0.1772 0.074 Uiso 1 1 calc R . .
C19 C 0.0673(3) 0.75977(9) 0.3625(3) 0.0693(8) Uani 1 1 d . . .
H19 H 0.0857 0.7952 0.3925 0.083 Uiso 1 1 calc R . .
C20 C 0.1138(2) 0.71821(7) 0.4475(2) 0.0506(5) Uani 1 1 d . . .
H20 H 0.1639 0.7249 0.5357 0.061 Uiso 1 1 calc R . .
C22 C 0.02057(18) 0.56044(6) 0.72883(15) 0.0258(3) Uani 1 1 d . . .
C23 C 0.0381(2) 0.58822(8) 0.8377(2) 0.0419(5) Uani 1 1 d . . .
H23 H 0.1049 0.6172 0.8635 0.050 Uiso 1 1 calc R . .
C24 C -0.0421(2) 0.57372(10) 0.9092(2) 0.0542(6) Uani 1 1 d . . .
H24 H -0.0302 0.5928 0.9842 0.065 Uiso 1 1 calc R . .
C25 C -0.1383(2) 0.53204(9) 0.87237(19) 0.0450(5) Uani 1 1 d . . .
H25 H -0.1927 0.5221 0.9220 0.054 Uiso 1 1 calc R . .
C26 C -0.1559(2) 0.50465(8) 0.7633(2) 0.0421(5) Uani 1 1 d . . .
H26 H -0.2230 0.4758 0.7376 0.051 Uiso 1 1 calc R . .
C27 C -0.07691(19) 0.51875(7) 0.69110(18) 0.0354(4) Uani 1 1 d . . .
H27 H -0.0897 0.4998 0.6156 0.042 Uiso 1 1 calc R . .
C28 C 0.35442(18) 0.60110(7) 0.79405(16) 0.0279(4) Uani 1 1 d . . .
H28 H 0.330(2) 0.6026(7) 0.8653(19) 0.033(5) Uiso 1 1 d . . .
C29 C 0.45126(19) 0.63280(7) 0.77441(17) 0.0312(4) Uani 1 1 d . . .
H29 H 0.473(2) 0.6273(7) 0.6963(18) 0.033(5) Uiso 1 1 d . . .
C30 C 0.5278(2) 0.67823(7) 0.85301(16) 0.0335(4) Uani 1 1 d . . .
C31 C 0.4834(3) 0.69996(9) 0.9439(2) 0.0538(6) Uani 1 1 d . . .
H31 H 0.4082 0.6830 0.9631 0.065 Uiso 1 1 calc R . .
C32 C 0.5467(3) 0.74601(10) 1.0072(2) 0.0622(7) Uani 1 1 d . . .
H32 H 0.5146 0.7603 1.0692 0.075 Uiso 1 1 calc R . .
C33 C 0.6559(2) 0.77119(8) 0.9808(2) 0.0498(5) Uani 1 1 d . . .
H33 H 0.6976 0.8033 1.0229 0.060 Uiso 1 1 calc R . .
C34 C 0.7037(2) 0.74979(8) 0.8938(2) 0.0454(5) Uani 1 1 d . . .
H34 H 0.7805 0.7667 0.8766 0.054 Uiso 1 1 calc R . .
C35 C 0.6415(2) 0.70346(7) 0.83012(18) 0.0392(4) Uani 1 1 d . . .
H35 H 0.6766 0.6888 0.7703 0.047 Uiso 1 1 calc R . .
C37 C 0.55240(18) 0.39731(6) 0.79177(16) 0.0285(4) Uani 1 1 d . . .
C40 C 0.6634(2) 0.31333(7) 0.8032(2) 0.0438(5) Uani 1 1 d . . .
H40A H 0.6947 0.3137 0.8958 0.066 Uiso 1 1 calc R . .
H40B H 0.7451 0.3252 0.7804 0.066 Uiso 1 1 calc R . .
H40C H 0.6350 0.2772 0.7716 0.066 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'
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
C7 O36 C10 95.47(11) . . ?
C37 O39 C40 117.57(14) . . ?
C2 N1 C6 122.99(13) . . ?
C2 N1 C13 122.07(14) . . ?
C6 N1 C13 113.49(13) . . ?
C2 N3 C4 124.53(13) . . ?
C2 N3 C15 117.76(14) . . ?
C4 N3 C15 117.17(13) . . ?
C4 N5 C22 117.62(13) . . ?
C4 N5 C6 119.63(13) . . ?
C22 N5 C6 120.06(13) . . ?
O14 C2 N1 124.02(16) . . ?
O14 C2 N3 122.50(15) . . ?
N1 C2 N3 113.47(14) . . ?
O21 C4 N5 124.03(15) . . ?
O21 C4 N3 120.97(15) . . ?
N5 C4 N3 114.99(14) . . ?
N1 C6 N5 107.64(13) . . ?
N1 C6 C28 111.44(13) . . ?
N5 C6 C28 110.64(13) . . ?
N1 C6 C7 100.56(12) . . ?
N5 C6 C7 114.25(13) . . ?
C28 C6 C7 111.83(13) . . ?
O36 C7 C8 102.50(13) . . ?
O36 C7 C6 112.72(12) . . ?
C8 C7 C6 126.00(14) . . ?
O36 C7 C12 100.20(12) . . ?
C8 C7 C12 108.56(13) . . ?
C6 C7 C12 104.02(12) . . ?
C9 C8 C7 104.63(15) . . ?
C9 C8 H8 128.9(11) . . ?
C7 C8 H8 125.9(11) . . ?
C8 C9 C10 106.29(15) . . ?
C8 C9 H9 126.9(11) . . ?
C10 C9 H9 126.3(11) . . ?
O36 C10 C9 101.62(13) . . ?
O36 C10 C11 99.32(13) . . ?
C9 C10 C11 109.04(14) . . ?
O36 C10 H10 111.7(10) . . ?
C9 C10 H10 119.0(10) . . ?
C11 C10 H10 113.8(10) . . ?
C37 C11 C12 116.25(14) . . ?
C37 C11 C10 113.86(14) . . ?
C12 C11 C10 100.74(13) . . ?
C37 C11 H11 107.4(11) . . ?
C12 C11 H11 110.7(10) . . ?
C10 C11 H11 107.6(11) . . ?
C13 C12 C11 115.80(14) . . ?
C13 C12 C7 103.59(13) . . ?
C11 C12 C7 101.05(13) . . ?
C13 C12 H12 110.0(10) . . ?
C11 C12 H12 112.9(10) . . ?
C7 C12 H12 112.8(10) . . ?
N1 C13 C12 104.27(13) . . ?
N1 C13 H13A 111.4(11) . . ?
C12 C13 H13A 111.7(12) . . ?
N1 C13 H13B 106.8(12) . . ?
C12 C13 H13B 111.7(11) . . ?
H13A C13 H13B 110.7(17) . . ?
C20 C15 C16 120.94(17) . . ?
C20 C15 N3 118.61(16) . . ?
C16 C15 N3 120.45(16) . . ?
C15 C16 C17 119.45(19) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.84(19) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.3(2) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C27 C22 C23 120.11(16) . . ?
C27 C22 N5 119.02(15) . . ?
C23 C22 N5 120.87(15) . . ?
C22 C23 C24 119.66(18) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.36(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.73(18) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.49(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.64(17) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C6 123.81(15) . . ?
C29 C28 H28 124.2(11) . . ?
C6 C28 H28 111.8(11) . . ?
C28 C29 C30 126.75(17) . . ?
C28 C29 H29 118.7(11) . . ?
C30 C29 H29 114.4(11) . . ?
C31 C30 C35 117.75(17) . . ?
C31 C30 C29 122.08(17) . . ?
C35 C30 C29 119.97(17) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.60(19) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.64(19) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
O38 C37 O39 124.27(16) . . ?
O38 C37 C11 126.37(16) . . ?
O39 C37 C11 109.35(14) . . ?
O39 C40 H40A 109.5 . . ?
O39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O14 C2 1.216(2) . ?
O21 C4 1.213(2) . ?
O36 C7 1.4362(19) . ?
O36 C10 1.4397(19) . ?
O38 C37 1.201(2) . ?
O39 C37 1.327(2) . ?
O39 C40 1.436(2) . ?
N1 C2 1.344(2) . ?
N1 C6 1.449(2) . ?
N1 C13 1.460(2) . ?
N3 C2 1.401(2) . ?
N3 C4 1.407(2) . ?
N3 C15 1.440(2) . ?
N5 C4 1.367(2) . ?
N5 C22 1.443(2) . ?
N5 C6 1.468(2) . ?
C6 C28 1.517(2) . ?
C6 C7 1.519(2) . ?
C7 C8 1.507(2) . ?
C7 C12 1.569(2) . ?
C8 C9 1.322(2) . ?
C8 H8 0.96(2) . ?
C9 C10 1.515(3) . ?
C9 H9 0.930(19) . ?
C10 C11 1.568(2) . ?
C10 H10 0.989(18) . ?
C11 C37 1.497(2) . ?
C11 C12 1.534(2) . ?
C11 H11 0.957(18) . ?
C12 C13 1.528(2) . ?
C12 H12 0.975(18) . ?
C13 H13A 1.00(2) . ?
C13 H13B 0.99(2) . ?
C15 C20 1.365(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C27 1.375(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.326(2) . ?
C28 H28 0.93(2) . ?
C29 C30 1.471(2) . ?
C29 H29 1.004(19) . ?
C30 C31 1.383(3) . ?
C30 C35 1.394(3) . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C6 N1 C2 O14 164.19(16) . . . . ?
C13 N1 C2 O14 -1.2(3) . . . . ?
C6 N1 C2 N3 -16.6(2) . . . . ?
C13 N1 C2 N3 178.01(14) . . . . ?
C4 N3 C2 O14 164.76(15) . . . . ?
C15 N3 C2 O14 -6.5(2) . . . . ?
C4 N3 C2 N1 -14.5(2) . . . . ?
C15 N3 C2 N1 174.32(14) . . . . ?
C22 N5 C4 O21 -1.6(2) . . . . ?
C6 N5 C4 O21 -162.97(15) . . . . ?
C22 N5 C4 N3 179.06(13) . . . . ?
C6 N5 C4 N3 17.7(2) . . . . ?
C2 N3 C4 O21 -165.86(15) . . . . ?
C15 N3 C4 O21 5.4(2) . . . . ?
C2 N3 C4 N5 13.5(2) . . . . ?
C15 N3 C4 N5 -175.19(14) . . . . ?
C2 N1 C6 N5 42.8(2) . . . . ?
C13 N1 C6 N5 -150.65(14) . . . . ?
C2 N1 C6 C28 -78.65(19) . . . . ?
C13 N1 C6 C28 87.86(16) . . . . ?
C2 N1 C6 C7 162.69(15) . . . . ?
C13 N1 C6 C7 -30.80(17) . . . . ?
C4 N5 C6 N1 -42.46(18) . . . . ?
C22 N5 C6 N1 156.59(13) . . . . ?
C4 N5 C6 C28 79.53(17) . . . . ?
C22 N5 C6 C28 -81.42(17) . . . . ?
C4 N5 C6 C7 -153.20(14) . . . . ?
C22 N5 C6 C7 45.85(19) . . . . ?
C10 O36 C7 C8 -50.93(14) . . . . ?
C10 O36 C7 C6 170.87(13) . . . . ?
C10 O36 C7 C12 60.86(13) . . . . ?
N1 C6 C7 O36 -70.72(15) . . . . ?
N5 C6 C7 O36 44.25(18) . . . . ?
C28 C6 C7 O36 170.90(13) . . . . ?
N1 C6 C7 C8 162.83(15) . . . . ?
N5 C6 C7 C8 -82.21(19) . . . . ?
C28 C6 C7 C8 44.5(2) . . . . ?
N1 C6 C7 C12 36.89(15) . . . . ?
N5 C6 C7 C12 151.85(13) . . . . ?
C28 C6 C7 C12 -81.49(15) . . . . ?
O36 C7 C8 C9 33.68(16) . . . . ?
C6 C7 C8 C9 164.22(16) . . . . ?
C12 C7 C8 C9 -71.73(16) . . . . ?
C7 C8 C9 C10 -1.35(17) . . . . ?
C7 O36 C10 C9 49.41(14) . . . . ?
C7 O36 C10 C11 -62.38(13) . . . . ?
C8 C9 C10 O36 -31.12(17) . . . . ?
C8 C9 C10 C11 73.11(17) . . . . ?
O36 C10 C11 C37 164.25(13) . . . . ?
C9 C10 C11 C37 58.43(18) . . . . ?
O36 C10 C11 C12 39.07(15) . . . . ?
C9 C10 C11 C12 -66.75(16) . . . . ?
C37 C11 C12 C13 122.93(16) . . . . ?
C10 C11 C12 C13 -113.53(15) . . . . ?
C37 C11 C12 C7 -125.96(15) . . . . ?
C10 C11 C12 C7 -2.41(15) . . . . ?
O36 C7 C12 C13 85.18(14) . . . . ?
C8 C7 C12 C13 -167.82(14) . . . . ?
C6 C7 C12 C13 -31.52(16) . . . . ?
O36 C7 C12 C11 -35.04(14) . . . . ?
C8 C7 C12 C11 71.95(15) . . . . ?
C6 C7 C12 C11 -151.75(13) . . . . ?
C2 N1 C13 C12 177.78(15) . . . . ?
C6 N1 C13 C12 11.13(19) . . . . ?
C11 C12 C13 N1 122.74(15) . . . . ?
C7 C12 C13 N1 13.11(17) . . . . ?
C2 N3 C15 C20 -108.9(2) . . . . ?
C4 N3 C15 C20 79.2(2) . . . . ?
C2 N3 C15 C16 71.4(2) . . . . ?
C4 N3 C15 C16 -100.48(19) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
N3 C15 C16 C17 179.46(17) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
N3 C15 C20 C19 -179.7(2) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C4 N5 C22 C27 93.42(19) . . . . ?
C6 N5 C22 C27 -105.26(18) . . . . ?
C4 N5 C22 C23 -87.1(2) . . . . ?
C6 N5 C22 C23 74.2(2) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
N5 C22 C23 C24 -179.01(19) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
N5 C22 C27 C26 178.89(16) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
N1 C6 C28 C29 4.6(2) . . . . ?
N5 C6 C28 C29 -115.11(18) . . . . ?
C7 C6 C28 C29 116.30(18) . . . . ?
C6 C28 C29 C30 169.89(16) . . . . ?
C28 C29 C30 C31 -13.9(3) . . . . ?
C28 C29 C30 C35 171.30(18) . . . . ?
C35 C30 C31 C32 1.9(3) . . . . ?
C29 C30 C31 C32 -173.0(2) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C30 0.6(3) . . . . ?
C31 C30 C35 C34 -2.1(3) . . . . ?
C29 C30 C35 C34 172.87(17) . . . . ?
C40 O39 C37 O38 -10.5(3) . . . . ?
C40 O39 C37 C11 170.78(15) . . . . ?
C12 C11 C37 O38 16.9(3) . . . . ?
C10 C11 C37 O38 -99.6(2) . . . . ?
C12 C11 C37 O39 -164.38(14) . . . . ?
C10 C11 C37 O39 79.18(17) . . . . ?
