#------------------------------------------------------------------------------
#$Date: 2017-03-04 16:08:03 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/20/4032099.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_4032099
loop_
_publ_author_name
'Shi, Yong'
'Jiang, Xiao-Ling'
'Tian, Wei-Sheng'
_publ_section_title
;
 Synthesis of 12,12'-azo-13,13'-diepi-Ritterazine N.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1021/acs.joc.6b02391
_journal_volume                  82
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C55.5 H81 N2 O8.5'
_chemical_formula_weight         912.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 112.568(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.807(3)
_cell_length_b                   16.852(3)
_cell_length_c                   13.0310(14)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.847
_cell_measurement_theta_min      4.965
_cell_volume                     5233.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14855
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(12)
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0666
_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)+(0.1165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                7248
_reflns_number_total             9343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b02391_si_002.cif
_cod_data_source_block           cd213175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4032099.cif.
;
_cod_original_cell_volume        5233.3(11)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C55.50 H81 N2 O8.50'
_cod_database_code               4032099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
N1 N 0.90210(13) -0.12394(19) 0.2898(3) 0.0662(8) Uani 1 1 d .
N1' N 0.63451(13) 0.73932(18) 0.7153(3) 0.0633(8) Uani 1 1 d .
O1 O 0.83757(17) 0.1544(3) -0.3226(3) 0.1144(14) Uani 1 1 d .
O2 O 0.86397(11) -0.11671(15) 0.34663(19) 0.0651(7) Uani 1 1 d .
O3 O 0.69288(10) -0.03605(16) 0.1396(2) 0.0640(6) Uani 1 1 d .
O4 O 0.65383(12) -0.04988(18) 0.2732(3) 0.0770(8) Uani 1 1 d .
O5 O 0.5000 0.8183(7) 0.5000 0.197(4) Uani 1 2 d S
O1' O 0.65111(17) 1.2402(2) 0.9260(3) 0.0994(10) Uani 1 1 d .
O2' O 0.67483(11) 0.71168(14) 0.6713(2) 0.0630(6) Uani 1 1 d .
O3' O 0.82912(9) 0.85464(14) 0.76376(18) 0.0534(5) Uani 1 1 d .
O4' O 0.88045(9) 0.76900(15) 0.6985(2) 0.0598(6) Uani 1 1 d .
C1 C 0.90313(15) 0.0384(3) -0.0895(3) 0.0655(9) Uani 1 1 d .
H1A H 0.9380 0.0104 -0.0505 0.079 Uiso 1 1 calc R
H1B H 0.8757 -0.0003 -0.1332 0.079 Uiso 1 1 calc R
C2 C 0.91249(17) 0.0993(3) -0.1686(4) 0.0755(11) Uani 1 1 d .
H2A H 0.9441 0.1331 -0.1274 0.091 Uiso 1 1 calc R
H2B H 0.9212 0.0718 -0.2254 0.091 Uiso 1 1 calc R
C3 C 0.86139(19) 0.1488(3) -0.2220(4) 0.0741(11) Uani 1 1 d .
C4 C 0.83887(18) 0.1877(3) -0.1433(3) 0.0695(10) Uani 1 1 d .
H4A H 0.8037 0.2141 -0.1854 0.083 Uiso 1 1 calc R
H4B H 0.8653 0.2274 -0.0991 0.083 Uiso 1 1 calc R
C5 C 0.82961(13) 0.1252(2) -0.0668(3) 0.0499(7) Uani 1 1 d .
H5A H 0.8020 0.0880 -0.1157 0.060 Uiso 1 1 calc R
C6 C 0.80315(15) 0.15961(19) 0.0102(3) 0.0543(8) Uani 1 1 d .
H6A H 0.7696 0.1890 -0.0337 0.065 Uiso 1 1 calc R
H6B H 0.8293 0.1964 0.0616 0.065 Uiso 1 1 calc R
C7 C 0.78768(14) 0.0952(2) 0.0762(3) 0.0516(7) Uani 1 1 d .
H7A H 0.7755 0.1199 0.1303 0.062 Uiso 1 1 calc R
H7B H 0.7568 0.0640 0.0261 0.062 Uiso 1 1 calc R
C8 C 0.83735(12) 0.04123(18) 0.1355(2) 0.0451(7) Uani 1 1 d .
H8 H 0.8659 0.0729 0.1927 0.054 Uiso 1 1 calc R
C9 C 0.86369(12) 0.00982(19) 0.0551(3) 0.0480(7) Uani 1 1 d .
H9 H 0.8336 -0.0185 -0.0036 0.058 Uiso 1 1 calc R
C10 C 0.88279(13) 0.0752(2) -0.0031(3) 0.0543(8) Uani 1 1 d .
C11 C 0.90619(16) -0.0550(3) 0.1223(4) 0.0711(10) Uani 1 1 d .
H11A H 0.9072 -0.0990 0.0751 0.085 Uiso 1 1 calc R
H11B H 0.9437 -0.0333 0.1583 0.085 Uiso 1 1 calc R
C12 C 0.88252(14) -0.0794(2) 0.2046(3) 0.0585(8) Uani 1 1 d .
C13 C 0.83284(15) -0.04013(19) 0.3103(3) 0.0534(8) Uani 1 1 d .
C14 C 0.82933(13) -0.03605(18) 0.1906(2) 0.0474(7) Uani 1 1 d .
C15 C 0.77739(14) -0.0874(2) 0.1242(3) 0.0526(7) Uani 1 1 d .
H15A H 0.7574 -0.0647 0.0512 0.063 Uiso 1 1 calc R
H15B H 0.7889 -0.1409 0.1150 0.063 Uiso 1 1 calc R
C16 C 0.74006(14) -0.0888(2) 0.1898(3) 0.0560(8) Uani 1 1 d .
H16 H 0.7273 -0.1429 0.1950 0.067 Uiso 1 1 calc R
C17 C 0.77369(15) -0.0546(2) 0.3064(3) 0.0546(8) Uani 1 1 d .
H17 H 0.7747 -0.0928 0.3637 0.066 Uiso 1 1 calc R
C18 C 0.86779(18) 0.0237(2) 0.3893(3) 0.0676(10) Uani 1 1 d .
H18A H 0.9041 0.0265 0.3850 0.101 Uiso 1 1 calc R
H18B H 0.8721 0.0108 0.4639 0.101 Uiso 1 1 calc R
H18C H 0.8492 0.0740 0.3688 0.101 Uiso 1 1 calc R
C19 C 0.92972(15) 0.1262(3) 0.0812(4) 0.0767(11) Uani 1 1 d .
H19A H 0.9625 0.0942 0.1164 0.115 Uiso 1 1 calc R
H19B H 0.9171 0.1467 0.1364 0.115 Uiso 1 1 calc R
H19C H 0.9386 0.1696 0.0430 0.115 Uiso 1 1 calc R
C20 C 0.74021(16) 0.0198(2) 0.3127(3) 0.0591(9) Uani 1 1 d .
H20 H 0.7554 0.0653 0.2866 0.071 Uiso 1 1 calc R
C21 C 0.7424(2) 0.0389(3) 0.4286(3) 0.0855(13) Uani 1 1 d .
H21A H 0.7376 -0.0090 0.4639 0.128 Uiso 1 1 calc R
H21B H 0.7128 0.0754 0.4230 0.128 Uiso 1 1 calc R
H21C H 0.7779 0.0624 0.4720 0.128 Uiso 1 1 calc R
C22 C 0.68237(17) 0.0022(2) 0.2268(3) 0.0617(9) Uani 1 1 d .
C23 C 0.64147(19) 0.0694(3) 0.1776(4) 0.0767(12) Uani 1 1 d .
H23A H 0.6441 0.1092 0.2332 0.092 Uiso 1 1 calc R
H23B H 0.6478 0.0943 0.1163 0.092 Uiso 1 1 calc R
C24 C 0.5860(2) 0.0275(4) 0.1385(4) 0.0921(14) Uani 1 1 d .
H24A H 0.5770 0.0048 0.0653 0.111 Uiso 1 1 calc R
H24B H 0.5563 0.0636 0.1359 0.111 Uiso 1 1 calc R
C25 C 0.5941(2) -0.0365(3) 0.2239(5) 0.0907(14) Uani 1 1 d .
C26 C 0.5775(3) -0.0111(6) 0.3194(6) 0.141(3) Uani 1 1 d U
H26A H 0.5922 0.0409 0.3442 0.212 Uiso 1 1 calc R
H26B H 0.5926 -0.0481 0.3797 0.212 Uiso 1 1 calc R
H26C H 0.5374 -0.0102 0.2945 0.212 Uiso 1 1 calc R
C27 C 0.5675(3) -0.1137(5) 0.1739(8) 0.155(3) Uani 1 1 d U
H27A H 0.5775 -0.1538 0.2306 0.233 Uiso 1 1 calc R
H27B H 0.5805 -0.1291 0.1169 0.233 Uiso 1 1 calc R
H27C H 0.5274 -0.1077 0.1422 0.233 Uiso 1 1 calc R
C28 C 0.5000 0.7487(9) 0.5000 0.162(6) Uani 1 2 d S
C29 C 0.4878(3) 0.7003(8) 0.5821(10) 0.219(6) Uani 1 1 d .
H29A H 0.4972 0.7298 0.6499 0.329 Uiso 1 1 calc R
H29B H 0.5097 0.6525 0.5964 0.329 Uiso 1 1 calc R
H29C H 0.4486 0.6872 0.5535 0.329 Uiso 1 1 calc R
C1' C 0.60327(14) 1.0483(2) 0.8533(3) 0.0540(8) Uani 1 1 d .
H1'1 H 0.5719 1.0141 0.8470 0.065 Uiso 1 1 calc R
H1'2 H 0.6341 1.0352 0.9223 0.065 Uiso 1 1 calc R
C2' C 0.58618(17) 1.1349(3) 0.8585(4) 0.0692(10) Uani 1 1 d .
H2'1 H 0.5511 1.1454 0.7966 0.083 Uiso 1 1 calc R
H2'2 H 0.5801 1.1433 0.9266 0.083 Uiso 1 1 calc R
C3' C 0.62998(18) 1.1914(2) 0.8543(3) 0.0670(10) Uani 1 1 d .
C4' C 0.64850(18) 1.1785(2) 0.7596(3) 0.0661(10) Uani 1 1 d .
H4'1 H 0.6793 1.2140 0.7667 0.079 Uiso 1 1 calc R
H4'2 H 0.6177 1.1899 0.6898 0.079 Uiso 1 1 calc R
C5' C 0.66753(13) 1.09185(19) 0.7602(3) 0.0488(7) Uani 1 1 d .
H5' H 0.6980 1.0840 0.8329 0.059 Uiso 1 1 calc R
C6' C 0.69324(16) 1.07569(19) 0.6748(3) 0.0542(8) Uani 1 1 d .
H6'1 H 0.7220 1.1149 0.6827 0.065 Uiso 1 1 calc R
H6'2 H 0.6645 1.0807 0.6006 0.065 Uiso 1 1 calc R
C7' C 0.71911(14) 0.99227(19) 0.6891(3) 0.0504(7) Uani 1 1 d .
H7'1 H 0.7318 0.9818 0.6294 0.060 Uiso 1 1 calc R
H7'2 H 0.7514 0.9896 0.7589 0.060 Uiso 1 1 calc R
C8' C 0.67653(12) 0.92984(17) 0.6881(2) 0.0412(6) Uani 1 1 d .
H8' H 0.6465 0.9298 0.6138 0.049 Uiso 1 1 calc R
C9' C 0.64972(12) 0.94961(19) 0.7729(2) 0.0440(6) Uani 1 1 d .
H9' H 0.6808 0.9521 0.8456 0.053 Uiso 1 1 calc R
C10' C 0.62124(13) 1.0311(2) 0.7553(2) 0.0477(7) Uani 1 1 d .
C11' C 0.61562(15) 0.8739(2) 0.7753(3) 0.0583(8) Uani 1 1 d .
H11C H 0.6166 0.8638 0.8493 0.070 Uiso 1 1 calc R
H11D H 0.5769 0.8782 0.7236 0.070 Uiso 1 1 calc R
C12' C 0.64601(13) 0.81137(19) 0.7402(3) 0.0486(7) Uani 1 1 d .
C13' C 0.69752(12) 0.78183(18) 0.6338(3) 0.0454(7) Uani 1 1 d .
C14' C 0.69558(12) 0.84352(17) 0.7180(2) 0.0421(6) Uani 1 1 d .
C15' C 0.75105(13) 0.8309(2) 0.8204(2) 0.0484(7) Uani 1 1 d .
H15C H 0.7652 0.8812 0.8565 0.058 Uiso 1 1 calc R
H15D H 0.7449 0.7958 0.8737 0.058 Uiso 1 1 calc R
C16' C 0.79242(13) 0.79404(19) 0.7767(3) 0.0485(7) Uani 1 1 d .
H16' H 0.8140 0.7516 0.8259 0.058 Uiso 1 1 calc R
C17' C 0.75938(13) 0.76233(18) 0.6586(3) 0.0475(7) Uani 1 1 d .
H17' H 0.7644 0.7048 0.6563 0.057 Uiso 1 1 calc R
C18' C 0.66008(14) 0.7963(2) 0.5130(3) 0.0622(9) Uani 1 1 d .
H18D H 0.6222 0.8047 0.5068 0.093 Uiso 1 1 calc R
H18E H 0.6614 0.7511 0.4693 0.093 Uiso 1 1 calc R
H18F H 0.6729 0.8425 0.4865 0.093 Uiso 1 1 calc R
C19' C 0.57009(15) 1.0353(3) 0.6446(3) 0.0647(9) Uani 1 1 d .
H19D H 0.5443 0.9936 0.6420 0.097 Uiso 1 1 calc R
H19E H 0.5822 1.0293 0.5840 0.097 Uiso 1 1 calc R
H19F H 0.5519 1.0858 0.6388 0.097 Uiso 1 1 calc R
C20' C 0.78572(13) 0.80465(18) 0.5861(3) 0.0476(7) Uani 1 1 d .
H20' H 0.7632 0.8520 0.5546 0.057 Uiso 1 1 calc R
C21' C 0.78925(17) 0.7562(2) 0.4902(3) 0.0630(9) Uani 1 1 d .
H21D H 0.7521 0.7435 0.4387 0.094 Uiso 1 1 calc R
H21E H 0.8096 0.7080 0.5185 0.094 Uiso 1 1 calc R
H21F H 0.8083 0.7865 0.4528 0.094 Uiso 1 1 calc R
C22' C 0.84229(13) 0.83211(19) 0.6706(3) 0.0487(7) Uani 1 1 d .
C23' C 0.87157(14) 0.9000(2) 0.6398(3) 0.0576(8) Uani 1 1 d .
H23C H 0.8583 0.9508 0.6550 0.069 Uiso 1 1 calc R
H23D H 0.8661 0.8978 0.5619 0.069 Uiso 1 1 calc R
C24' C 0.93264(15) 0.8867(3) 0.7143(4) 0.0692(10) Uani 1 1 d .
H24C H 0.9417 0.9119 0.7860 0.083 Uiso 1 1 calc R
H24D H 0.9574 0.9074 0.6803 0.083 Uiso 1 1 calc R
C25' C 0.93750(14) 0.7969(2) 0.7260(3) 0.0645(9) Uani 1 1 d .
C26' C 0.9580(2) 0.7599(3) 0.6429(5) 0.0916(14) Uani 1 1 d .
H26D H 0.9374 0.7815 0.5705 0.137 Uiso 1 1 calc R
H26E H 0.9525 0.7035 0.6413 0.137 Uiso 1 1 calc R
H26F H 0.9972 0.7711 0.6641 0.137 Uiso 1 1 calc R
C27' C 0.9720(2) 0.7702(4) 0.8436(4) 0.0944(14) Uani 1 1 d .
H27D H 0.9709 0.7134 0.8477 0.142 Uiso 1 1 calc R
H27E H 0.9569 0.7931 0.8936 0.142 Uiso 1 1 calc R
H27F H 1.0102 0.7873 0.8639 0.142 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_3
C12 N1 O2 106.1(3) .
C12' N1' O2' 106.1(3) .
N1 O2 C13 107.4(2) .
C22 O3 C16 107.7(3) .
C22 O4 C25 110.7(3) .
N1' O2' C13' 108.0(2) .
C22' O3' C16' 106.9(2) .
C22' O4' C25' 111.3(3) .
C2 C1 C10 114.0(4) .
C2 C1 H1A 108.8 .
C10 C1 H1A 108.8 .
C2 C1 H1B 108.8 .
C10 C1 H1B 108.8 .
H1A C1 H1B 107.7 .
C3 C2 C1 110.4(3) .
C3 C2 H2A 109.6 .
C1 C2 H2A 109.6 .
C3 C2 H2B 109.6 .
C1 C2 H2B 109.6 .
H2A C2 H2B 108.1 .
O1 C3 C2 122.4(4) .
O1 C3 C4 122.0(4) .
C2 C3 C4 115.4(4) .
C3 C4 C5 109.9(3) .
C3 C4 H4A 109.7 .
C5 C4 H4A 109.7 .
C3 C4 H4B 109.7 .
C5 C4 H4B 109.7 .
H4A C4 H4B 108.2 .
C6 C5 C4 112.8(3) .
C6 C5 C10 112.4(3) .
C4 C5 C10 113.3(3) .
C6 C5 H5A 105.9 .
C4 C5 H5A 105.9 .
C10 C5 H5A 105.9 .
C5 C6 C7 112.3(3) .
C5 C6 H6A 109.2 .
C7 C6 H6A 109.2 .
C5 C6 H6B 109.2 .
C7 C6 H6B 109.2 .
H6A C6 H6B 107.9 .
C8 C7 C6 111.1(3) .
C8 C7 H7A 109.4 .
C6 C7 H7A 109.4 .
C8 C7 H7B 109.4 .
C6 C7 H7B 109.4 .
H7A C7 H7B 108.0 .
C7 C8 C14 120.4(3) .
C7 C8 C9 111.4(2) .
C14 C8 C9 101.5(2) .
C7 C8 H8 107.6 .
C14 C8 H8 107.6 .
C9 C8 H8 107.6 .
C10 C9 C8 113.6(3) .
C10 C9 C11 119.6(3) .
C8 C9 C11 104.9(3) .
C10 C9 H9 105.9 .
C8 C9 H9 105.9 .
C11 C9 H9 105.9 .
C9 C10 C1 109.8(3) .
C9 C10 C19 111.3(3) .
C1 C10 C19 110.4(3) .
C9 C10 C5 105.7(2) .
C1 C10 C5 107.9(3) .
C19 C10 C5 111.6(3) .
C12 C11 C9 101.8(3) .
C12 C11 H11A 111.4 .
C9 C11 H11A 111.4 .
C12 C11 H11B 111.4 .
C9 C11 H11B 111.4 .
H11A C11 H11B 109.3 .
N1 C12 C11 131.2(3) .
N1 C12 C14 115.5(3) .
C11 C12 C14 112.8(3) .
O2 C13 C18 106.8(3) .
O2 C13 C17 106.3(3) .
C18 C13 C17 117.4(3) .
O2 C13 C14 100.1(3) .
C18 C13 C14 116.5(3) .
C17 C13 C14 107.8(3) .
C12 C14 C13 99.2(2) .
C12 C14 C8 100.8(3) .
C13 C14 C8 123.2(3) .
C12 C14 C15 110.5(3) .
C13 C14 C15 104.1(3) .
C8 C14 C15 117.0(2) .
C16 C15 C14 107.1(3) .
C16 C15 H15A 110.3 .
C14 C15 H15A 110.3 .
C16 C15 H15B 110.3 .
C14 C15 H15B 110.3 .
H15A C15 H15B 108.5 .
O3 C16 C15 110.1(3) .
O3 C16 C17 105.9(3) .
C15 C16 C17 108.1(3) .
O3 C16 H16 110.9 .
C15 C16 H16 110.9 .
C17 C16 H16 110.9 .
C13 C17 C20 116.2(3) .
C13 C17 C16 105.7(3) .
C20 C17 C16 104.0(3) .
C13 C17 H17 110.2 .
C20 C17 H17 110.2 .
C16 C17 H17 110.2 .
C13 C18 H18A 109.5 .
C13 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C13 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C10 C19 H19A 109.5 .
C10 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C10 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C22 C20 C21 115.1(3) .
C22 C20 C17 102.4(3) .
C21 C20 C17 114.6(3) .
C22 C20 H20 108.1 .
C21 C20 H20 108.1 .
C17 C20 H20 108.1 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O3 C22 O4 110.5(3) .
O3 C22 C20 104.1(3) .
O4 C22 C20 109.4(3) .
O3 C22 C23 108.5(3) .
O4 C22 C23 104.5(3) .
C20 C22 C23 119.8(3) .
C24 C23 C22 102.2(4) .
C24 C23 H23A 111.3 .
C22 C23 H23A 111.3 .
C24 C23 H23B 111.3 .
C22 C23 H23B 111.3 .
H23A C23 H23B 109.2 .
C23 C24 C25 104.1(4) .
C23 C24 H24A 110.9 .
C25 C24 H24A 110.9 .
C23 C24 H24B 110.9 .
C25 C24 H24B 110.9 .
H24A C24 H24B 109.0 .
O4 C25 C27 106.9(5) .
O4 C25 C24 105.2(4) .
C27 C25 C24 113.0(5) .
O4 C25 C26 105.5(5) .
C27 C25 C26 111.9(6) .
C24 C25 C26 113.6(5) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O5 C28 C29 123.6(8) .
O5 C28 C29 123.6(8) 2_656
C29 C28 C29 112.7(15) 2_656
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C2' C1' C10' 113.4(3) .
C2' C1' H1'1 108.9 .
C10' C1' H1'1 108.9 .
C2' C1' H1'2 108.9 .
C10' C1' H1'2 108.9 .
H1'1 C1' H1'2 107.7 .
C3' C2' C1' 111.8(3) .
C3' C2' H2'1 109.3 .
C1' C2' H2'1 109.3 .
C3' C2' H2'2 109.3 .
C1' C2' H2'2 109.3 .
H2'1 C2' H2'2 107.9 .
O1' C3' C2' 121.9(4) .
O1' C3' C4' 123.0(4) .
C2' C3' C4' 114.9(3) .
C3' C4' C5' 109.6(3) .
C3' C4' H4'1 109.8 .
C5' C4' H4'1 109.8 .
C3' C4' H4'2 109.8 .
C5' C4' H4'2 109.8 .
H4'1 C4' H4'2 108.2 .
C6' C5' C4' 113.2(3) .
C6' C5' C10' 113.3(3) .
C4' C5' C10' 112.7(3) .
C6' C5' H5' 105.6 .
C4' C5' H5' 105.6 .
C10' C5' H5' 105.6 .
C5' C6' C7' 111.4(3) .
C5' C6' H6'1 109.3 .
C7' C6' H6'1 109.3 .
C5' C6' H6'2 109.3 .
C7' C6' H6'2 109.3 .
H6'1 C6' H6'2 108.0 .
C8' C7' C6' 110.7(3) .
C8' C7' H7'1 109.5 .
C6' C7' H7'1 109.5 .
C8' C7' H7'2 109.5 .
C6' C7' H7'2 109.5 .
H7'1 C7' H7'2 108.1 .
C7' C8' C14' 119.6(2) .
C7' C8' C9' 111.4(2) .
C14' C8' C9' 102.1(2) .
C7' C8' H8' 107.7 .
C14' C8' H8' 107.7 .
C9' C8' H8' 107.7 .
C10' C9' C8' 114.0(2) .
C10' C9' C11' 119.7(2) .
C8' C9' C11' 104.4(2) .
C10' C9' H9' 105.9 .
C8' C9' H9' 105.9 .
C11' C9' H9' 105.9 .
C9' C10' C19' 111.8(3) .
C9' C10' C1' 108.8(3) .
C19' C10' C1' 110.2(3) .
C9' C10' C5' 105.5(2) .
C19' C10' C5' 112.2(3) .
C1' C10' C5' 108.2(3) .
C12' C11' C9' 101.9(2) .
C12' C11' H11C 111.4 .
C9' C11' H11C 111.4 .
C12' C11' H11D 111.4 .
C9' C11' H11D 111.4 .
H11C C11' H11D 109.3 .
N1' C12' C11' 131.4(3) .
N1' C12' C14' 115.3(3) .
C11' C12' C14' 112.9(3) .
O2' C13' C18' 107.2(3) .
O2' C13' C14' 100.3(2) .
C18' C13' C14' 116.9(3) .
O2' C13' C17' 105.7(2) .
C18' C13' C17' 116.7(3) .
C14' C13' C17' 108.2(2) .
C12' C14' C13' 99.0(2) .
C12' C14' C8' 100.1(2) .
C13' C14' C8' 123.9(2) .
C12' C14' C15' 110.8(2) .
C13' C14' C15' 104.5(2) .
C8' C14' C15' 116.6(2) .
C16' C15' C14' 106.4(2) .
C16' C15' H15C 110.4 .
C14' C15' H15C 110.4 .
C16' C15' H15D 110.4 .
C14' C15' H15D 110.4 .
H15C C15' H15D 108.6 .
O3' C16' C15' 109.9(3) .
O3' C16' C17' 105.3(2) .
C15' C16' C17' 108.5(2) .
O3' C16' H16' 111.0 .
C15' C16' H16' 111.0 .
C17' C16' H16' 111.0 .
C20' C17' C13' 116.1(2) .
C20' C17' C16' 104.3(2) .
C13' C17' C16' 105.5(2) .
C20' C17' H17' 110.2 .
C13' C17' H17' 110.2 .
C16' C17' H17' 110.2 .
C13' C18' H18D 109.5 .
C13' C18' H18E 109.5 .
H18D C18' H18E 109.5 .
C13' C18' H18F 109.5 .
H18D C18' H18F 109.5 .
H18E C18' H18F 109.5 .
C10' C19' H19D 109.5 .
C10' C19' H19E 109.5 .
H19D C19' H19E 109.5 .
C10' C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
C22' C20' C21' 114.3(3) .
C22' C20' C17' 103.0(2) .
C21' C20' C17' 115.8(3) .
C22' C20' H20' 107.8 .
C21' C20' H20' 107.8 .
C17' C20' H20' 107.8 .
C20' C21' H21D 109.5 .
C20' C21' H21E 109.5 .
H21D C21' H21E 109.5 .
C20' C21' H21F 109.5 .
H21D C21' H21F 109.5 .
H21E C21' H21F 109.5 .
O4' C22' O3' 110.7(2) .
O4' C22' C23' 105.8(2) .
O3' C22' C23' 109.3(3) .
O4' C22' C20' 109.9(3) .
O3' C22' C20' 102.7(2) .
C23' C22' C20' 118.5(3) .
C22' C23' C24' 102.8(3) .
C22' C23' H23C 111.2 .
C24' C23' H23C 111.2 .
C22' C23' H23D 111.2 .
C24' C23' H23D 111.2 .
H23C C23' H23D 109.1 .
C23' C24' C25' 103.7(3) .
C23' C24' H24C 111.0 .
C25' C24' H24C 111.0 .
C23' C24' H24D 111.0 .
C25' C24' H24D 111.0 .
H24C C24' H24D 109.0 .
O4' C25' C26' 106.9(3) .
O4' C25' C27' 107.5(3) .
C26' C25' C27' 111.8(4) .
O4' C25' C24' 105.1(3) .
C26' C25' C24' 112.1(4) .
C27' C25' C24' 112.9(4) .
C25' C26' H26D 109.5 .
C25' C26' H26E 109.5 .
H26D C26' H26E 109.5 .
C25' C26' H26F 109.5 .
H26D C26' H26F 109.5 .
H26E C26' H26F 109.5 .
C25' C27' H27D 109.5 .
C25' C27' H27E 109.5 .
H27D C27' H27E 109.5 .
C25' C27' H27F 109.5 .
H27D C27' H27F 109.5 .
H27E C27' H27F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.274(5) .
N1 O2 1.446(4) .
N1' C12' 1.262(4) .
N1' O2' 1.445(4) .
O1 C3 1.220(5) .
O2 C13 1.498(4) .
O3 C22 1.420(4) .
O3 C16 1.445(4) .
O4 C22 1.421(5) .
O4 C25 1.443(6) .
O5 C28 1.174(15) .
O1' C3' 1.206(5) .
O2' C13' 1.483(4) .
O3' C22' 1.432(4) .
O3' C16' 1.446(4) .
O4' C22' 1.399(4) .
O4' C25' 1.453(4) .
C1 C2 1.539(6) .
C1 C10 1.543(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.488(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.509(6) .
C4 C5 1.531(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.528(5) .
C5 C10 1.552(5) .
C5 H5A 0.9800 .
C6 C7 1.529(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.519(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C14 1.539(4) .
C8 C9 1.545(4) .
C8 H8 0.9800 .
C9 C10 1.523(5) .
C9 C11 1.557(5) .
C9 H9 0.9800 .
C10 C19 1.547(5) .
C11 C12 1.482(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.503(5) .
C13 C18 1.522(5) .
C13 C17 1.527(5) .
C13 C14 1.529(5) .
C14 C15 1.551(5) .
C15 C16 1.514(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.543(5) .
C16 H16 0.9800 .
C17 C20 1.543(5) .
C17 H17 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C22 1.512(6) .
C20 C21 1.525(5) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.513(5) .
C23 C24 1.498(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.505(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C27 1.499(10) .
C25 C26 1.524(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.471(13) .
C28 C29 1.471(13) 2_656
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C1' C2' 1.533(5) .
C1' C10' 1.545(4) .
C1' H1'1 0.9700 .
C1' H1'2 0.9700 .
C2' C3' 1.496(6) .
C2' H2'1 0.9700 .
C2' H2'2 0.9700 .
C3' C4' 1.501(6) .
C4' C5' 1.539(5) .
C4' H4'1 0.9700 .
C4' H4'2 0.9700 .
C5' C6' 1.524(5) .
C5' C10' 1.556(5) .
C5' H5' 0.9800 .
C6' C7' 1.537(5) .
C6' H6'1 0.9700 .
C6' H6'2 0.9700 .
C7' C8' 1.518(4) .
C7' H7'1 0.9700 .
C7' H7'2 0.9700 .
C8' C14' 1.537(4) .
C8' C9' 1.548(4) .
C8' H8' 0.9800 .
C9' C10' 1.533(4) .
C9' C11' 1.557(5) .
C9' H9' 0.9800 .
C10' C19' 1.538(4) .
C11' C12' 1.487(5) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12' C14' 1.516(4) .
C13' C18' 1.518(5) .
C13' C14' 1.527(4) .
C13' C17' 1.538(4) .
C14' C15' 1.552(4) .
C15' C16' 1.522(4) .
C15' H15C 0.9700 .
C15' H15D 0.9700 .
C16' C17' 1.541(5) .
C16' H16' 0.9800 .
C17' C20' 1.534(4) .
C17' H17' 0.9800 .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' C22' 1.524(4) .
C20' C21' 1.526(4) .
C20' H20' 0.9800 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22' C23' 1.508(5) .
C23' C24' 1.517(5) .
C23' H23C 0.9700 .
C23' H23D 0.9700 .
C24' C25' 1.523(6) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.511(6) .
C25' C27' 1.515(6) .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
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
C12 N1 O2 C13 -21.8(4)
C12' N1' O2' C13' -21.2(4)
C10 C1 C2 C3 -53.1(5)
C1 C2 C3 O1 -123.9(5)
C1 C2 C3 C4 52.4(5)
O1 C3 C4 C5 122.9(5)
C2 C3 C4 C5 -53.5(5)
C3 C4 C5 C6 -176.2(3)
C3 C4 C5 C10 54.7(4)
C4 C5 C6 C7 173.1(3)
C10 C5 C6 C7 -57.3(4)
C5 C6 C7 C8 52.0(4)
C6 C7 C8 C14 -169.5(3)
C6 C7 C8 C9 -51.0(4)
C7 C8 C9 C10 57.2(3)
C14 C8 C9 C10 -173.4(2)
C7 C8 C9 C11 -170.3(3)
C14 C8 C9 C11 -41.0(3)
C8 C9 C10 C1 -174.6(2)
C11 C9 C10 C1 60.5(4)
C8 C9 C10 C19 62.9(3)
C11 C9 C10 C19 -62.1(4)
C8 C9 C10 C5 -58.5(3)
C11 C9 C10 C5 176.6(3)
C2 C1 C10 C9 168.7(3)
C2 C1 C10 C19 -68.2(4)
C2 C1 C10 C5 54.0(4)
C6 C5 C10 C9 58.3(3)
C4 C5 C10 C9 -172.4(3)
C6 C5 C10 C1 175.7(3)
C4 C5 C10 C1 -55.0(4)
C6 C5 C10 C19 -62.9(4)
C4 C5 C10 C19 66.5(4)
C10 C9 C11 C12 153.7(3)
C8 C9 C11 C12 24.7(4)
O2 N1 C12 C11 171.9(4)
O2 N1 C12 C14 0.0(4)
C9 C11 C12 N1 -171.0(4)
C9 C11 C12 C14 1.2(4)
N1 O2 C13 C18 -88.5(3)
N1 O2 C13 C17 145.3(3)
N1 O2 C13 C14 33.3(3)
N1 C12 C14 C13 20.6(4)
C11 C12 C14 C13 -152.8(3)
N1 C12 C14 C8 147.2(3)
C11 C12 C14 C8 -26.2(4)
N1 C12 C14 C15 -88.4(4)
C11 C12 C14 C15 98.2(4)
O2 C13 C14 C12 -30.2(3)
C18 C13 C14 C12 84.4(3)
C17 C13 C14 C12 -141.2(3)
O2 C13 C14 C8 -139.8(3)
C18 C13 C14 C8 -25.2(4)
C17 C13 C14 C8 109.3(3)
O2 C13 C14 C15 83.8(3)
C18 C13 C14 C15 -161.6(3)
C17 C13 C14 C15 -27.2(3)
C7 C8 C14 C12 163.1(3)
C9 C8 C14 C12 39.7(3)
C7 C8 C14 C13 -88.2(4)
C9 C8 C14 C13 148.4(3)
C7 C8 C14 C15 43.3(4)
C9 C8 C14 C15 -80.2(3)
C12 C14 C15 C16 129.6(3)
C13 C14 C15 C16 23.9(3)
C8 C14 C15 C16 -115.8(3)
C22 O3 C16 C15 -141.4(3)
C22 O3 C16 C17 -24.8(4)
C14 C15 C16 O3 103.3(3)
C14 C15 C16 C17 -12.0(3)
O2 C13 C17 C20 158.8(3)
C18 C13 C17 C20 39.4(4)
C14 C13 C17 C20 -94.6(3)
O2 C13 C17 C16 -86.5(3)
C18 C13 C17 C16 154.1(3)
C14 C13 C17 C16 20.1(3)
O3 C16 C17 C13 -122.8(3)
C15 C16 C17 C13 -4.8(3)
O3 C16 C17 C20 0.1(3)
C15 C16 C17 C20 118.1(3)
C13 C17 C20 C22 138.0(3)
C16 C17 C20 C22 22.4(3)
C13 C17 C20 C21 -96.6(4)
C16 C17 C20 C21 147.8(4)
C16 O3 C22 O4 -77.5(3)
C16 O3 C22 C20 39.9(3)
C16 O3 C22 C23 168.5(3)
C25 O4 C22 O3 -95.9(4)
C25 O4 C22 C20 150.0(4)
C25 O4 C22 C23 20.6(5)
C21 C20 C22 O3 -163.0(3)
C17 C20 C22 O3 -38.0(3)
C21 C20 C22 O4 -44.9(4)
C17 C20 C22 O4 80.1(3)
C21 C20 C22 C23 75.6(4)
C17 C20 C22 C23 -159.3(3)
O3 C22 C23 C24 83.7(4)
O4 C22 C23 C24 -34.2(4)
C20 C22 C23 C24 -157.2(3)
C22 C23 C24 C25 35.0(4)
C22 O4 C25 C27 122.0(5)
C22 O4 C25 C24 1.6(5)
C22 O4 C25 C26 -118.7(5)
C23 C24 C25 O4 -23.4(5)
C23 C24 C25 C27 -139.6(5)
C23 C24 C25 C26 91.5(5)
C10' C1' C2' C3' -51.6(4)
C1' C2' C3' O1' -123.4(4)
C1' C2' C3' C4' 52.0(4)
O1' C3' C4' C5' 121.3(4)
C2' C3' C4' C5' -54.0(4)
C3' C4' C5' C6' -173.5(3)
C3' C4' C5' C10' 56.4(4)
C4' C5' C6' C7' 172.0(3)
C10' C5' C6' C7' -58.2(3)
C5' C6' C7' C8' 53.7(4)
C6' C7' C8' C14' -171.1(3)
C6' C7' C8' C9' -52.4(3)
C7' C8' C9' C10' 57.0(3)
C14' C8' C9' C10' -174.3(2)
C7' C8' C9' C11' -170.7(3)
C14' C8' C9' C11' -42.0(3)
C8' C9' C10' C19' 65.5(3)
C11' C9' C10' C19' -59.0(4)
C8' C9' C10' C1' -172.6(2)
C11' C9' C10' C1' 62.9(4)
C8' C9' C10' C5' -56.7(3)
C11' C9' C10' C5' 178.8(3)
C2' C1' C10' C9' 167.3(3)
C2' C1' C10' C19' -69.8(4)
C2' C1' C10' C5' 53.2(4)
C6' C5' C10' C9' 57.6(3)
C4' C5' C10' C9' -172.4(3)
C6' C5' C10' C19' -64.3(4)
C4' C5' C10' C19' 65.7(4)
C6' C5' C10' C1' 173.9(2)
C4' C5' C10' C1' -56.0(3)
C10' C9' C11' C12' 154.4(3)
C8' C9' C11' C12' 25.4(3)
O2' N1' C12' C11' 171.2(3)
O2' N1' C12' C14' -0.4(4)
C9' C11' C12' N1' -171.3(4)
C9' C11' C12' C14' 0.4(4)
N1' O2' C13' C18' -90.0(3)
N1' O2' C13' C14' 32.6(3)
N1' O2' C13' C17' 145.0(2)
N1' C12' C14' C13' 20.3(4)
C11' C12' C14' C13' -152.8(3)
N1' C12' C14' C8' 147.3(3)
C11' C12' C14' C8' -25.9(3)
N1' C12' C14' C15' -89.0(4)
C11' C12' C14' C15' 97.8(3)
O2' C13' C14' C12' -29.6(3)
C18' C13' C14' C12' 85.9(3)
C17' C13' C14' C12' -140.0(2)
O2' C13' C14' C8' -138.3(3)
C18' C13' C14' C8' -22.8(4)
C17' C13' C14' C8' 111.3(3)
O2' C13' C14' C15' 84.8(3)
C18' C13' C14' C15' -159.8(3)
C17' C13' C14' C15' -25.7(3)
C7' C8' C14' C12' 163.5(3)
C9' C8' C14' C12' 40.0(3)
C7' C8' C14' C13' -88.4(3)
C9' C8' C14' C13' 148.2(3)
C7' C8' C14' C15' 44.0(4)
C9' C8' C14' C15' -79.4(3)
C12' C14' C15' C16' 131.1(3)
C13' C14' C15' C16' 25.4(3)
C8' C14' C15' C16' -115.3(3)
C22' O3' C16' C15' -147.1(2)
C22' O3' C16' C17' -30.4(3)
C14' C15' C16' O3' 98.7(3)
C14' C15' C16' C17' -16.0(3)
O2' C13' C17' C20' 154.3(2)
C18' C13' C17' C20' 35.3(4)
C14' C13' C17' C20' -99.0(3)
O2' C13' C17' C16' -90.7(3)
C18' C13' C17' C16' 150.3(3)
C14' C13' C17' C16' 16.0(3)
O3' C16' C17' C20' 5.5(3)
C15' C16' C17' C20' 123.1(3)
O3' C16' C17' C13' -117.4(2)
C15' C16' C17' C13' 0.2(3)
C13' C17' C20' C22' 134.9(3)
C16' C17' C20' C22' 19.2(3)
C13' C17' C20' C21' -99.6(3)
C16' C17' C20' C21' 144.8(3)
C25' O4' C22' O3' -98.2(3)
C25' O4' C22' C23' 20.0(4)
C25' O4' C22' C20' 149.1(3)
C16' O3' C22' O4' -74.3(3)
C16' O3' C22' C23' 169.6(2)
C16' O3' C22' C20' 43.0(3)
C21' C20' C22' O4' -46.3(4)
C17' C20' C22' O4' 80.2(3)
C21' C20' C22' O3' -164.1(3)
C17' C20' C22' O3' -37.6(3)
C21' C20' C22' C23' 75.4(4)
C17' C20' C22' C23' -158.1(3)
O4' C22' C23' C24' -32.3(3)
O3' C22' C23' C24' 86.9(3)
C20' C22' C23' C24' -156.1(3)
C22' C23' C24' C25' 32.0(4)
C22' O4' C25' C26' -118.6(4)
C22' O4' C25' C27' 121.3(3)
C22' O4' C25' C24' 0.7(4)
C23' C24' C25' O4' -20.8(4)
C23' C24' C25' C26' 94.9(4)
C23' C24' C25' C27' -137.7(3)
