#------------------------------------------------------------------------------
#$Date: 2019-07-09 12:02:38 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552074.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_1552074
loop_
_publ_author_name
'Muhammad Sohail'
'Fujie Tanaka'
_publ_section_title
;
 Dynamic stereoselective annulation via aldol-oxa-cyclization cascade
 reaction to afford spirooxindole pyran polycycles
;
_journal_name_full               'Communications Chemistry'
_journal_page_first              73
_journal_paper_doi               10.1038/s42004-019-0177-5
_journal_volume                  2
_journal_year                    2019
_chemical_formula_moiety         'C36 H35 N O6'
_chemical_formula_sum            'C36 H35 N O6'
_chemical_formula_weight         577.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.8503(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.2194(2)
_cell_length_b                   13.32390(11)
_cell_length_c                   20.5843(2)
_cell_measurement_reflns_used    35621
_cell_measurement_temperature    200
_cell_measurement_theta_max      77.33
_cell_measurement_theta_min      2.10
_cell_volume                     5910.73(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO MM007'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67843
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_min         3.901
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448.00
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0578P)²+2.0917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10811
_reflns_number_total             12072
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            42004_2019_177_MOESM3_ESM.cif
_cod_data_source_block           SX17109R
_cod_database_code               1552074
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36574(4) 0.09364(8) 0.18680(5) 0.0385(2) Uani 1 1 d . . . . .
O2 O 0.28740(5) 0.15365(8) 0.08761(5) 0.0419(2) Uani 1 1 d . . . . .
H2 H 0.298035 0.208109 0.109352 0.063 Uiso 1 1 calc R U . . .
O3 O 0.28577(5) -0.04545(8) 0.27593(5) 0.0457(3) Uani 1 1 d . . . . .
O4 O 0.19583(5) 0.29892(9) 0.19013(7) 0.0552(3) Uani 1 1 d . . . . .
O5 O 0.44500(5) 0.26311(8) 0.27655(7) 0.0512(3) Uani 1 1 d . . . . .
O6 O 0.31560(5) 0.32337(8) 0.16271(5) 0.0434(2) Uani 1 1 d . . . . .
O7 O 0.24819(4) 0.81067(8) 0.48321(5) 0.0371(2) Uani 1 1 d . . . . .
O8 O 0.17223(5) 0.78644(8) 0.52947(5) 0.0422(2) Uani 1 1 d . . . . .
H8 H 0.175533 0.727397 0.516981 0.063 Uiso 1 1 calc R U . . .
O9 O 0.16422(5) 0.95526(8) 0.32450(6) 0.0451(2) Uani 1 1 d . . . . .
O10 O 0.05449(5) 0.64922(8) 0.37208(6) 0.0454(2) Uani 1 1 d . . . . .
O11 O 0.29856(5) 0.61026(8) 0.43804(6) 0.0447(2) Uani 1 1 d . . . . .
O12 O 0.18071(5) 0.60372(7) 0.48046(5) 0.0374(2) Uani 1 1 d . . . . .
N1 N 0.33351(5) 0.37766(8) 0.27436(6) 0.0364(3) Uani 1 1 d . . . . .
N2 N 0.17468(5) 0.53032(8) 0.37749(6) 0.0324(2) Uani 1 1 d . . . . .
C1 C 0.30488(6) 0.07397(10) 0.13500(7) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.31264(7) -0.01715(11) 0.09456(8) 0.0418(3) Uani 1 1 d . . . . .
H2A H 0.273466 -0.028660 0.054128 0.050 Uiso 1 1 calc R U . . .
H2B H 0.345546 -0.003091 0.076079 0.050 Uiso 1 1 calc R U . . .
C3 C 0.32939(8) -0.11185(12) 0.13875(9) 0.0509(4) Uani 1 1 d . . . . .
H3A H 0.371290 -0.104488 0.175461 0.061 Uiso 1 1 calc R U . . .
H3B H 0.330190 -0.169676 0.108897 0.061 Uiso 1 1 calc R U . . .
C4 C 0.28222(8) -0.13150(11) 0.17293(9) 0.0493(4) Uani 1 1 d . . . . .
H4A H 0.241339 -0.147241 0.136333 0.059 Uiso 1 1 calc R U . . .
H4B H 0.295602 -0.190148 0.204543 0.059 Uiso 1 1 calc R U . . .
C5 C 0.27631(6) -0.04120(10) 0.21392(7) 0.0361(3) Uani 1 1 d . . . . .
C6 C 0.25854(6) 0.05733(9) 0.17250(6) 0.0302(3) Uani 1 1 d . . . . .
C7 C 0.18840(6) 0.05140(10) 0.12020(7) 0.0352(3) Uani 1 1 d . . . . .
H7 H 0.185123 0.017901 0.075487 0.042 Uiso 1 1 calc R U . . .
C8 C 0.16804(7) 0.16127(11) 0.10731(7) 0.0397(3) Uani 1 1 d . . . . .
H8A H 0.176479 0.188665 0.067027 0.048 Uiso 1 1 calc R U . . .
H8B H 0.123134 0.167797 0.097680 0.048 Uiso 1 1 calc R U . . .
C9 C 0.20574(6) 0.21560(11) 0.17365(8) 0.0376(3) Uani 1 1 d . . . . .
C10 C 0.25857(6) 0.14820(10) 0.21891(7) 0.0309(3) Uani 1 1 d . . . . .
H10 H 0.245637 0.121800 0.256887 0.037 Uiso 1 1 calc R U . . .
C11 C 0.32203(6) 0.20227(9) 0.25652(6) 0.0301(3) Uani 1 1 d . . . . .
C12 C 0.37273(6) 0.12884(10) 0.25482(7) 0.0313(3) Uani 1 1 d . . . . .
H12 H 0.372485 0.069386 0.284361 0.038 Uiso 1 1 calc R U . . .
C13 C 0.43831(6) 0.17387(10) 0.28265(7) 0.0337(3) Uani 1 1 d . . . . .
C14 C 0.49201(6) 0.10609(10) 0.31474(7) 0.0336(3) Uani 1 1 d . . . . .
C15 C 0.48615(7) 0.00242(12) 0.31686(9) 0.0464(4) Uani 1 1 d . . . . .
H15 H 0.446258 -0.027741 0.298110 0.056 Uiso 1 1 calc R U . . .
C16 C 0.53855(8) -0.05704(13) 0.34636(10) 0.0564(4) Uani 1 1 d . . . . .
H16 H 0.534564 -0.127981 0.346752 0.068 Uiso 1 1 calc R U . . .
C17 C 0.59634(8) -0.01334(14) 0.37508(9) 0.0529(4) Uani 1 1 d . . . . .
H17 H 0.632061 -0.054223 0.395667 0.063 Uiso 1 1 calc R U . . .
C18 C 0.60254(7) 0.08971(14) 0.37406(9) 0.0522(4) Uani 1 1 d . . . . .
H18 H 0.642365 0.119656 0.394701 0.063 Uiso 1 1 calc R U . . .
C19 C 0.55083(7) 0.14917(12) 0.34303(8) 0.0422(3) Uani 1 1 d . . . . .
H19 H 0.555377 0.219825 0.340956 0.051 Uiso 1 1 calc R U . . .
C20 C 0.32422(6) 0.30625(10) 0.22416(7) 0.0340(3) Uani 1 1 d . . . . .
C21 C 0.33856(6) 0.33439(11) 0.33847(7) 0.0365(3) Uani 1 1 d . . . . .
C22 C 0.34721(7) 0.38206(13) 0.40115(9) 0.0467(4) Uani 1 1 d . . . . .
H22 H 0.351084 0.452958 0.405576 0.056 Uiso 1 1 calc R U . . .
C23 C 0.35001(8) 0.32178(15) 0.45736(9) 0.0537(4) Uani 1 1 d . . . . .
H23 H 0.355844 0.352288 0.501072 0.064 Uiso 1 1 calc R U . . .
C24 C 0.34450(8) 0.21850(15) 0.45128(8) 0.0512(4) Uani 1 1 d . . . . .
H24 H 0.346957 0.179239 0.490753 0.061 Uiso 1 1 calc R U . . .
C25 C 0.33534(7) 0.17140(12) 0.38741(7) 0.0415(3) Uani 1 1 d . . . . .
H25 H 0.331209 0.100546 0.382842 0.050 Uiso 1 1 calc R U . . .
C26 C 0.33248(6) 0.23052(10) 0.33127(7) 0.0334(3) Uani 1 1 d . . . . .
C27 C 0.33050(7) 0.48505(11) 0.26053(9) 0.0469(4) Uani 1 1 d . . . . .
H27A H 0.297425 0.514217 0.274168 0.056 Uiso 1 1 calc R U . . .
H27B H 0.318260 0.495241 0.209507 0.056 Uiso 1 1 calc R U . . .
C28 C 0.38984(7) 0.54220(10) 0.29771(8) 0.0392(3) Uani 1 1 d . . . . .
C29 C 0.44762(7) 0.49775(12) 0.32093(10) 0.0506(4) Uani 1 1 d . . . . .
H29 H 0.451119 0.427407 0.315830 0.061 Uiso 1 1 calc R U . . .
C30 C 0.50065(8) 0.55529(14) 0.35170(11) 0.0569(4) Uani 1 1 d . . . . .
H30 H 0.540209 0.523837 0.367860 0.068 Uiso 1 1 calc R U . . .
C31 C 0.49661(9) 0.65707(14) 0.35906(10) 0.0550(4) Uani 1 1 d . . . . .
H31 H 0.533132 0.696095 0.379865 0.066 Uiso 1 1 calc R U . . .
C32 C 0.43913(9) 0.70216(13) 0.33602(10) 0.0566(4) Uani 1 1 d . . . . .
H32 H 0.435975 0.772654 0.340763 0.068 Uiso 1 1 calc R U . . .
C33 C 0.38582(8) 0.64509(11) 0.30593(9) 0.0468(4) Uani 1 1 d . . . . .
H33 H 0.346301 0.676583 0.290842 0.056 Uiso 1 1 calc R U . . .
C34 C 0.14759(7) -0.00317(14) 0.15406(9) 0.0516(4) Uani 1 1 d . . . . .
H34A H 0.165063 -0.070985 0.168560 0.062 Uiso 1 1 calc R U . . .
H34B H 0.150785 0.033773 0.197002 0.062 Uiso 1 1 calc R U . . .
C35 C 0.07881(8) -0.01443(16) 0.10828(12) 0.0665(5) Uani 1 1 d . . . . .
H35A H 0.055345 -0.029114 0.138674 0.080 Uiso 1 1 calc R U . . .
H35B H 0.063342 0.050085 0.084264 0.080 Uiso 1 1 calc R U . . .
C36 C 0.06657(11) -0.0942(2) 0.05546(13) 0.0827(7) Uani 1 1 d . . . . .
H36A H 0.083968 -0.157632 0.078551 0.124 Uiso 1 1 calc R U . . .
H36B H 0.085890 -0.076593 0.022011 0.124 Uiso 1 1 calc R U . . .
H36C H 0.021686 -0.101552 0.030620 0.124 Uiso 1 1 calc R U . . .
C37 C 0.19425(6) 0.85337(11) 0.49174(7) 0.0347(3) Uani 1 1 d . . . . .
C38 C 0.21751(7) 0.94643(12) 0.53651(7) 0.0434(3) Uani 1 1 d . . . . .
H38A H 0.183039 0.976141 0.547337 0.052 Uiso 1 1 calc R U . . .
H38B H 0.250580 0.926937 0.581299 0.052 Uiso 1 1 calc R U . . .
C39 C 0.24279(7) 1.02453(12) 0.50047(9) 0.0485(4) Uani 1 1 d . . . . .
H39A H 0.280236 0.997806 0.494349 0.058 Uiso 1 1 calc R U . . .
H39B H 0.254974 1.085320 0.530132 0.058 Uiso 1 1 calc R U . . .
C40 C 0.19415(7) 1.05246(12) 0.42894(9) 0.0463(3) Uani 1 1 d . . . . .
H40A H 0.160116 1.090209 0.435781 0.056 Uiso 1 1 calc R U . . .
H40B H 0.213370 1.096817 0.404092 0.056 Uiso 1 1 calc R U . . .
C41 C 0.16765(6) 0.96114(10) 0.38452(7) 0.0346(3) Uani 1 1 d . . . . .
C42 C 0.14402(6) 0.87659(10) 0.41883(6) 0.0306(3) Uani 1 1 d . . . . .
C43 C 0.08007(6) 0.90916(11) 0.42381(7) 0.0353(3) Uani 1 1 d . . . . .
H43 H 0.088112 0.943752 0.469466 0.042 Uiso 1 1 calc R U . . .
C44 C 0.04536(7) 0.81033(12) 0.42165(8) 0.0424(3) Uani 1 1 d . . . . .
H44A H 0.050826 0.788733 0.469606 0.051 Uiso 1 1 calc R U . . .
H44B H 0.000467 0.818732 0.394170 0.051 Uiso 1 1 calc R U . . .
C45 C 0.07284(6) 0.73415(11) 0.38761(7) 0.0354(3) Uani 1 1 d . . . . .
C46 C 0.12736(6) 0.78062(10) 0.37412(6) 0.0297(3) Uani 1 1 d . . . . .
H46 H 0.110608 0.803336 0.324239 0.036 Uiso 1 1 calc R U . . .
C47 C 0.18174(6) 0.70731(9) 0.38122(6) 0.0287(3) Uani 1 1 d . . . . .
C48 C 0.24297(6) 0.76555(10) 0.41800(6) 0.0305(3) Uani 1 1 d . . . . .
H48 H 0.245756 0.819902 0.385796 0.037 Uiso 1 1 calc R U . . .
C49 C 0.30200(6) 0.70108(10) 0.43824(7) 0.0332(3) Uani 1 1 d . . . . .
C50 C 0.36327(6) 0.75284(11) 0.46036(7) 0.0376(3) Uani 1 1 d . . . . .
C51 C 0.36950(7) 0.85237(12) 0.44339(9) 0.0480(4) Uani 1 1 d . . . . .
H51 H 0.333727 0.891233 0.418670 0.058 Uiso 1 1 calc R U . . .
C52 C 0.42810(9) 0.89456(15) 0.46269(12) 0.0628(5) Uani 1 1 d . . . . .
H52 H 0.432392 0.962146 0.450492 0.075 Uiso 1 1 calc R U . . .
C53 C 0.48012(8) 0.83907(17) 0.49944(12) 0.0663(5) Uani 1 1 d . . . . .
H53 H 0.520067 0.868712 0.512684 0.080 Uiso 1 1 calc R U . . .
C54 C 0.47451(8) 0.74069(17) 0.51710(10) 0.0600(5) Uani 1 1 d . . . . .
H54 H 0.510487 0.702831 0.542713 0.072 Uiso 1 1 calc R U . . .
C55 C 0.41618(7) 0.69712(13) 0.49736(8) 0.0465(4) Uani 1 1 d . . . . .
H55 H 0.412301 0.629167 0.509091 0.056 Uiso 1 1 calc R U . . .
C56 C 0.17917(6) 0.60940(10) 0.42019(6) 0.0308(3) Uani 1 1 d . . . . .
C57 C 0.17553(6) 0.56223(10) 0.31257(7) 0.0314(3) Uani 1 1 d . . . . .
C58 C 0.17332(6) 0.50424(11) 0.25614(7) 0.0367(3) Uani 1 1 d . . . . .
H58 H 0.171305 0.433089 0.257354 0.044 Uiso 1 1 calc R U . . .
C59 C 0.17419(7) 0.55492(12) 0.19727(7) 0.0398(3) Uani 1 1 d . . . . .
H59 H 0.172785 0.517193 0.157551 0.048 Uiso 1 1 calc R U . . .
C60 C 0.17702(7) 0.65845(12) 0.19495(7) 0.0396(3) Uani 1 1 d . . . . .
H60 H 0.177251 0.690710 0.153893 0.048 Uiso 1 1 calc R U . . .
C61 C 0.17956(6) 0.71597(11) 0.25296(7) 0.0354(3) Uani 1 1 d . . . . .
H61 H 0.181627 0.787131 0.251926 0.043 Uiso 1 1 calc R U . . .
C62 C 0.17896(6) 0.66650(10) 0.31166(6) 0.0304(3) Uani 1 1 d . . . . .
C63 C 0.18194(7) 0.42604(11) 0.40132(8) 0.0405(3) Uani 1 1 d . . . . .
H63A H 0.185723 0.424207 0.450828 0.049 Uiso 1 1 calc R U . . .
H63B H 0.220921 0.399029 0.399191 0.049 Uiso 1 1 calc R U . . .
C64 C 0.12887(8) 0.35943(11) 0.35879(8) 0.0430(3) Uani 1 1 d . . . . .
C65 C 0.06840(9) 0.38041(14) 0.35261(11) 0.0594(4) Uani 1 1 d . . . . .
H65 H 0.060126 0.438780 0.374186 0.071 Uiso 1 1 calc R U . . .
C66 C 0.02009(11) 0.31706(17) 0.31530(13) 0.0794(6) Uani 1 1 d . . . . .
H66 H -0.020902 0.332654 0.311744 0.095 Uiso 1 1 calc R U . . .
C67 C 0.03015(14) 0.23389(17) 0.28404(11) 0.0812(6) Uani 1 1 d . . . . .
H67 H -0.003321 0.190128 0.259984 0.097 Uiso 1 1 calc R U . . .
C68 C 0.08864(15) 0.21244(14) 0.28693(11) 0.0805(6) Uani 1 1 d . . . . .
H68 H 0.095443 0.155543 0.262903 0.097 Uiso 1 1 calc R U . . .
C69 C 0.13930(12) 0.27513(13) 0.32585(11) 0.0650(5) Uani 1 1 d . . . . .
H69 H 0.180151 0.259017 0.329144 0.078 Uiso 1 1 calc R U . . .
C70 C 0.04132(7) 0.97803(12) 0.36323(8) 0.0412(3) Uani 1 1 d . . . . .
H70A H 0.068175 1.032842 0.358253 0.049 Uiso 1 1 calc R U . . .
H70B H 0.027027 0.938844 0.319204 0.049 Uiso 1 1 calc R U . . .
C71 C -0.01509(9) 1.02401(15) 0.37324(11) 0.0620(5) Uani 1 1 d . . . . .
H71A H -0.041954 1.055630 0.328749 0.074 Uiso 1 1 calc R U . . .
H71B H -0.039240 0.969687 0.384009 0.074 Uiso 1 1 calc R U . . .
C72 C 0.00116(13) 1.10092(18) 0.43034(13) 0.0849(8) Uani 1 1 d . . . . .
H72A H 0.026753 1.153477 0.421304 0.127 Uiso 1 1 calc R U . . .
H72B H 0.024307 1.068845 0.475384 0.127 Uiso 1 1 calc R U . . .
H72C H -0.036962 1.130759 0.431678 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C12 O1 C1 120.48(10) . .
C1 O2 H2 109.5 . .
C48 O7 C37 120.25(9) . .
C37 O8 H8 109.5 . .
C20 N1 C21 111.14(11) . .
C20 N1 C27 123.78(13) . .
C21 N1 C27 124.64(13) . .
C56 N2 C57 110.90(11) . .
C56 N2 C63 123.46(11) . .
C57 N2 C63 124.34(11) . .
O2 C1 O1 109.17(11) . .
O2 C1 C2 106.72(11) . .
O1 C1 C2 105.47(11) . .
O2 C1 C6 112.34(11) . .
O1 C1 C6 109.10(10) . .
C2 C1 C6 113.74(11) . .
C3 C2 C1 113.06(12) . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
C3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C2 C3 C4 110.50(13) . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 110.58(13) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
O3 C5 C4 122.27(13) . .
O3 C5 C6 122.00(13) . .
C4 C5 C6 115.72(12) . .
C5 C6 C10 112.91(11) . .
C5 C6 C1 107.73(11) . .
C10 C6 C1 110.76(10) . .
C5 C6 C7 109.29(10) . .
C10 C6 C7 102.91(10) . .
C1 C6 C7 113.30(10) . .
C8 C7 C34 108.98(13) . .
C8 C7 C6 104.07(10) . .
C34 C7 C6 111.31(11) . .
C8 C7 H7 110.8 . .
C34 C7 H7 110.8 . .
C6 C7 H7 110.8 . .
C9 C8 C7 105.35(11) . .
C9 C8 H8A 110.7 . .
C7 C8 H8A 110.7 . .
C9 C8 H8B 110.7 . .
C7 C8 H8B 110.7 . .
H8A C8 H8B 108.8 . .
O4 C9 C8 126.13(13) . .
O4 C9 C10 124.29(13) . .
C8 C9 C10 109.56(11) . .
C9 C10 C6 105.60(10) . .
C9 C10 C11 115.27(11) . .
C6 C10 C11 116.88(10) . .
C9 C10 H10 106.1 . .
C6 C10 H10 106.1 . .
C11 C10 H10 106.1 . .
C26 C11 C12 110.26(10) . .
C26 C11 C20 101.34(10) . .
C12 C11 C20 114.28(11) . .
C26 C11 C10 112.54(10) . .
C12 C11 C10 106.47(10) . .
C20 C11 C10 112.08(10) . .
O1 C12 C13 103.26(10) . .
O1 C12 C11 114.96(10) . .
C13 C12 C11 113.79(10) . .
O1 C12 H12 108.2 . .
C13 C12 H12 108.2 . .
C11 C12 H12 108.2 . .
O5 C13 C14 121.69(12) . .
O5 C13 C12 119.49(12) . .
C14 C13 C12 118.79(11) . .
C15 C14 C19 119.23(13) . .
C15 C14 C13 122.94(12) . .
C19 C14 C13 117.83(12) . .
C16 C15 C14 120.05(15) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.10(16) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.25(15) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.99(15) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 120.35(15) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
O6 C20 N1 124.89(13) . .
O6 C20 C11 126.31(12) . .
N1 C20 C11 108.69(11) . .
C22 C21 C26 121.92(15) . .
C22 C21 N1 128.32(14) . .
C26 C21 N1 109.76(12) . .
C21 C22 C23 117.15(15) . .
C21 C22 H22 121.4 . .
C23 C22 H22 121.4 . .
C24 C23 C22 121.70(14) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 120.50(16) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 118.29(15) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C25 C26 C21 120.44(13) . .
C25 C26 C11 130.48(13) . .
C21 C26 C11 109.07(12) . .
N1 C27 C28 115.37(12) . .
N1 C27 H27A 108.4 . .
C28 C27 H27A 108.4 . .
N1 C27 H27B 108.4 . .
C28 C27 H27B 108.4 . .
H27A C27 H27B 107.5 . .
C29 C28 C33 118.85(14) . .
C29 C28 C27 123.07(13) . .
C33 C28 C27 118.01(14) . .
C28 C29 C30 120.31(15) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 120.74(17) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.38(16) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 120.28(16) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C28 120.43(16) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
C35 C34 C7 116.21(15) . .
C35 C34 H34A 108.2 . .
C7 C34 H34A 108.2 . .
C35 C34 H34B 108.2 . .
C7 C34 H34B 108.2 . .
H34A C34 H34B 107.4 . .
C36 C35 C34 113.36(18) . .
C36 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O8 C37 O7 109.21(11) . .
O8 C37 C38 107.73(11) . .
O7 C37 C38 105.46(11) . .
O8 C37 C42 111.46(11) . .
O7 C37 C42 109.55(10) . .
C38 C37 C42 113.18(11) . .
C39 C38 C37 112.23(12) . .
C39 C38 H38A 109.2 . .
C37 C38 H38A 109.2 . .
C39 C38 H38B 109.2 . .
C37 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C38 C39 C40 110.83(13) . .
C38 C39 H39A 109.5 . .
C40 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C41 C40 C39 112.05(13) . .
C41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
C41 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
O9 C41 C40 121.86(13) . .
O9 C41 C42 121.53(13) . .
C40 C41 C42 116.60(12) . .
C41 C42 C46 112.83(10) . .
C41 C42 C37 108.83(11) . .
C46 C42 C37 110.13(10) . .
C41 C42 C43 109.41(10) . .
C46 C42 C43 103.47(10) . .
C37 C42 C43 112.14(10) . .
C44 C43 C70 110.20(12) . .
C44 C43 C42 104.92(11) . .
C70 C43 C42 112.92(11) . .
C44 C43 H43 109.6 . .
C70 C43 H43 109.6 . .
C42 C43 H43 109.6 . .
C45 C44 C43 106.44(11) . .
C45 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
C45 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
O10 C45 C44 125.87(13) . .
O10 C45 C46 124.50(13) . .
C44 C45 C46 109.63(12) . .
C45 C46 C42 105.64(10) . .
C45 C46 C47 115.26(11) . .
C42 C46 C47 116.74(10) . .
C45 C46 H46 106.1 . .
C42 C46 H46 106.1 . .
C47 C46 H46 106.1 . .
C62 C47 C56 101.07(10) . .
C62 C47 C48 110.58(10) . .
C56 C47 C48 112.06(10) . .
C62 C47 C46 112.90(10) . .
C56 C47 C46 113.03(10) . .
C48 C47 C46 107.23(10) . .
O7 C48 C49 102.96(9) . .
O7 C48 C47 114.22(10) . .
C49 C48 C47 114.61(11) . .
O7 C48 H48 108.2 . .
C49 C48 H48 108.2 . .
C47 C48 H48 108.2 . .
O11 C49 C50 121.11(12) . .
O11 C49 C48 120.36(12) . .
C50 C49 C48 118.50(12) . .
C51 C50 C55 119.43(14) . .
C51 C50 C49 122.69(13) . .
C55 C50 C49 117.84(14) . .
C52 C51 C50 119.79(16) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C53 C52 C51 120.40(19) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 120.35(17) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C53 C54 C55 119.86(17) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C50 120.18(17) . .
C54 C55 H55 119.9 . .
C50 C55 H55 119.9 . .
O12 C56 N2 125.06(12) . .
O12 C56 C47 125.71(12) . .
N2 C56 C47 109.23(10) . .
C58 C57 C62 122.12(12) . .
C58 C57 N2 128.31(12) . .
C62 C57 N2 109.57(11) . .
C57 C58 C59 116.91(13) . .
C57 C58 H58 121.5 . .
C59 C58 H58 121.5 . .
C60 C59 C58 121.98(13) . .
C60 C59 H59 119.0 . .
C58 C59 H59 119.0 . .
C59 C60 C61 120.24(13) . .
C59 C60 H60 119.9 . .
C61 C60 H60 119.9 . .
C62 C61 C60 118.26(13) . .
C62 C61 H61 120.9 . .
C60 C61 H61 120.9 . .
C61 C62 C57 120.50(12) . .
C61 C62 C47 130.30(12) . .
C57 C62 C47 109.20(11) . .
N2 C63 C64 113.42(12) . .
N2 C63 H63A 108.9 . .
C64 C63 H63A 108.9 . .
N2 C63 H63B 108.9 . .
C64 C63 H63B 108.9 . .
H63A C63 H63B 107.7 . .
C69 C64 C65 118.35(17) . .
C69 C64 C63 120.68(17) . .
C65 C64 C63 120.97(14) . .
C66 C65 C64 120.7(2) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C67 C66 C65 121.2(2) . .
C67 C66 H66 119.4 . .
C65 C66 H66 119.4 . .
C66 C67 C68 119.9(2) . .
C66 C67 H67 120.1 . .
C68 C67 H67 120.1 . .
C67 C68 C69 120.1(2) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.9 . .
C64 C69 C68 119.7(2) . .
C64 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
C71 C70 C43 113.68(13) . .
C71 C70 H70A 108.8 . .
C43 C70 H70A 108.8 . .
C71 C70 H70B 108.8 . .
C43 C70 H70B 108.8 . .
H70A C70 H70B 107.7 . .
C72 C71 C70 113.70(17) . .
C72 C71 H71A 108.8 . .
C70 C71 H71A 108.8 . .
C72 C71 H71B 108.8 . .
C70 C71 H71B 108.8 . .
H71A C71 H71B 107.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C12 1.4275(15) .
O1 C1 1.4425(16) .
O2 C1 1.3959(17) .
O2 H2 0.8400 .
O3 C5 1.2134(17) .
O4 C9 1.2077(18) .
O5 C13 1.2117(17) .
O6 C20 1.2261(17) .
O7 C48 1.4342(15) .
O7 C37 1.4446(16) .
O8 C37 1.3984(17) .
O8 H8 0.8400 .
O9 C41 1.2105(17) .
O10 C45 1.2096(18) .
O11 C49 1.2127(17) .
O12 C56 1.2300(15) .
N1 C20 1.3615(17) .
N1 C21 1.4044(19) .
N1 C27 1.4556(18) .
N2 C56 1.3511(17) .
N2 C57 1.4094(16) .
N2 C63 1.4623(17) .
C1 C2 1.5201(18) .
C1 C6 1.5560(18) .
C2 C3 1.519(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.529(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.505(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.5357(18) .
C6 C10 1.5419(17) .
C6 C7 1.5850(17) .
C7 C8 1.5309(19) .
C7 C34 1.551(2) .
C7 H7 1.0000 .
C8 C9 1.5050(19) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.5260(19) .
C10 C11 1.5621(17) .
C10 H10 1.0000 .
C11 C26 1.5134(17) .
C11 C12 1.5410(18) .
C11 C20 1.5463(18) .
C12 C13 1.5354(18) .
C12 H12 1.0000 .
C13 C14 1.4811(19) .
C14 C15 1.390(2) .
C14 C19 1.3935(19) .
C15 C16 1.388(2) .
C15 H15 0.9500 .
C16 C17 1.378(3) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.381(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 C22 1.384(2) .
C21 C26 1.393(2) .
C22 C23 1.390(3) .
C22 H22 0.9500 .
C23 C24 1.383(3) .
C23 H23 0.9500 .
C24 C25 1.400(2) .
C24 H24 0.9500 .
C25 C26 1.380(2) .
C25 H25 0.9500 .
C27 C28 1.510(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.379(2) .
C28 C33 1.389(2) .
C29 C30 1.387(2) .
C29 H29 0.9500 .
C30 C31 1.372(3) .
C30 H30 0.9500 .
C31 C32 1.377(3) .
C31 H31 0.9500 .
C32 C33 1.387(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.530(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.471(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.519(2) .
C37 C42 1.5509(17) .
C38 C39 1.517(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.531(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.509(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.5354(19) .
C42 C46 1.5385(18) .
C42 C43 1.5865(17) .
C43 C44 1.536(2) .
C43 C70 1.5400(19) .
C43 H43 1.0000 .
C44 C45 1.504(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.5246(18) .
C46 C47 1.5596(17) .
C46 H46 1.0000 .
C47 C62 1.5105(17) .
C47 C56 1.5442(17) .
C47 C48 1.5477(18) .
C48 C49 1.5379(17) .
C48 H48 1.0000 .
C49 C50 1.4914(19) .
C50 C51 1.393(2) .
C50 C55 1.394(2) .
C51 C52 1.386(2) .
C51 H51 0.9500 .
C52 C53 1.378(3) .
C52 H52 0.9500 .
C53 C54 1.379(3) .
C53 H53 0.9500 .
C54 C55 1.388(2) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C57 C58 1.3802(19) .
C57 C62 1.3920(19) .
C58 C59 1.394(2) .
C58 H58 0.9500 .
C59 C60 1.383(2) .
C59 H59 0.9500 .
C60 C61 1.4015(19) .
C60 H60 0.9500 .
C61 C62 1.3809(18) .
C61 H61 0.9500 .
C63 C64 1.506(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C69 1.379(2) .
C64 C65 1.390(3) .
C65 C66 1.385(3) .
C65 H65 0.9500 .
C66 C67 1.345(4) .
C66 H66 0.9500 .
C67 C68 1.367(4) .
C67 H67 0.9500 .
C68 C69 1.422(3) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C71 1.528(2) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.498(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 O6 . . . 2.6793(15) 0.840 1.843 173.3 no
O8 H8 O12 . . . 2.6705(15) 0.840 1.834 174.0 no
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
C12 O1 C1 O2 101.79(13) . . . .
C12 O1 C1 C2 -143.87(12) . . . .
C12 O1 C1 C6 -21.32(16) . . . .
O2 C1 C2 C3 -177.78(12) . . . .
O1 C1 C2 C3 66.18(15) . . . .
C6 C1 C2 C3 -53.34(16) . . . .
C1 C2 C3 C4 54.24(17) . . . .
C2 C3 C4 C5 -54.59(17) . . . .
C3 C4 C5 O3 -122.42(15) . . . .
C3 C4 C5 C6 56.64(17) . . . .
O3 C5 C6 C10 3.78(18) . . . .
C4 C5 C6 C10 -175.28(12) . . . .
O3 C5 C6 C1 126.40(14) . . . .
C4 C5 C6 C1 -52.66(15) . . . .
O3 C5 C6 C7 -110.10(14) . . . .
C4 C5 C6 C7 70.84(15) . . . .
O2 C1 C6 C5 171.10(10) . . . .
O1 C1 C6 C5 -67.70(13) . . . .
C2 C1 C6 C5 49.74(14) . . . .
O2 C1 C6 C10 -64.97(13) . . . .
O1 C1 C6 C10 56.24(13) . . . .
C2 C1 C6 C10 173.67(11) . . . .
O2 C1 C6 C7 50.08(14) . . . .
O1 C1 C6 C7 171.28(10) . . . .
C2 C1 C6 C7 -71.28(14) . . . .
C5 C6 C7 C8 155.81(11) . . . .
C10 C6 C7 C8 35.59(13) . . . .
C1 C6 C7 C8 -84.05(13) . . . .
C5 C6 C7 C34 38.58(16) . . . .
C10 C6 C7 C34 -81.64(14) . . . .
C1 C6 C7 C34 158.71(12) . . . .
C34 C7 C8 C9 88.61(14) . . . .
C6 C7 C8 C9 -30.22(14) . . . .
C7 C8 C9 O4 -165.21(15) . . . .
C7 C8 C9 C10 13.51(16) . . . .
O4 C9 C10 C6 -172.01(14) . . . .
C8 C9 C10 C6 9.25(15) . . . .
O4 C9 C10 C11 -41.4(2) . . . .
C8 C9 C10 C11 139.85(12) . . . .
C5 C6 C10 C9 -144.93(11) . . . .
C1 C6 C10 C9 94.16(12) . . . .
C7 C6 C10 C9 -27.23(13) . . . .
C5 C6 C10 C11 85.40(14) . . . .
C1 C6 C10 C11 -35.51(15) . . . .
C7 C6 C10 C11 -156.90(11) . . . .
C9 C10 C11 C26 96.80(13) . . . .
C6 C10 C11 C26 -138.26(12) . . . .
C9 C10 C11 C12 -142.29(11) . . . .
C6 C10 C11 C12 -17.36(15) . . . .
C9 C10 C11 C20 -16.65(15) . . . .
C6 C10 C11 C20 108.28(13) . . . .
C1 O1 C12 C13 -161.00(11) . . . .
C1 O1 C12 C11 -36.48(16) . . . .
C26 C11 C12 O1 177.31(10) . . . .
C20 C11 C12 O1 -69.34(14) . . . .
C10 C11 C12 O1 54.95(14) . . . .
C26 C11 C12 C13 -63.90(14) . . . .
C20 C11 C12 C13 49.45(15) . . . .
C10 C11 C12 C13 173.74(10) . . . .
O1 C12 C13 O5 95.42(15) . . . .
C11 C12 C13 O5 -29.86(18) . . . .
O1 C12 C13 C14 -83.00(14) . . . .
C11 C12 C13 C14 151.72(12) . . . .
O5 C13 C14 C15 -174.15(15) . . . .
C12 C13 C14 C15 4.2(2) . . . .
O5 C13 C14 C19 5.0(2) . . . .
C12 C13 C14 C19 -176.62(12) . . . .
C19 C14 C15 C16 -0.6(2) . . . .
C13 C14 C15 C16 178.57(15) . . . .
C14 C15 C16 C17 1.5(3) . . . .
C15 C16 C17 C18 -0.7(3) . . . .
C16 C17 C18 C19 -1.2(3) . . . .
C17 C18 C19 C14 2.2(3) . . . .
C15 C14 C19 C18 -1.3(2) . . . .
C13 C14 C19 C18 179.53(14) . . . .
C21 N1 C20 O6 176.75(13) . . . .
C27 N1 C20 O6 4.1(2) . . . .
C21 N1 C20 C11 0.50(15) . . . .
C27 N1 C20 C11 -172.18(12) . . . .
C26 C11 C20 O6 -176.94(13) . . . .
C12 C11 C20 O6 64.52(17) . . . .
C10 C11 C20 O6 -56.72(18) . . . .
C26 C11 C20 N1 -0.74(13) . . . .
C12 C11 C20 N1 -119.29(12) . . . .
C10 C11 C20 N1 119.47(12) . . . .
C20 N1 C21 C22 -179.01(14) . . . .
C27 N1 C21 C22 -6.4(2) . . . .
C20 N1 C21 C26 0.00(15) . . . .
C27 N1 C21 C26 172.60(12) . . . .
C26 C21 C22 C23 0.4(2) . . . .
N1 C21 C22 C23 179.27(14) . . . .
C21 C22 C23 C24 0.1(2) . . . .
C22 C23 C24 C25 -0.5(3) . . . .
C23 C24 C25 C26 0.5(2) . . . .
C24 C25 C26 C21 0.0(2) . . . .
C24 C25 C26 C11 -178.76(14) . . . .
C22 C21 C26 C25 -0.4(2) . . . .
N1 C21 C26 C25 -179.49(12) . . . .
C22 C21 C26 C11 178.57(12) . . . .
N1 C21 C26 C11 -0.51(15) . . . .
C12 C11 C26 C25 -59.01(18) . . . .
C20 C11 C26 C25 179.58(14) . . . .
C10 C11 C26 C25 59.70(18) . . . .
C12 C11 C26 C21 122.15(12) . . . .
C20 C11 C26 C21 0.74(13) . . . .
C10 C11 C26 C21 -119.14(12) . . . .
C20 N1 C27 C28 -118.30(16) . . . .
C21 N1 C27 C28 70.01(19) . . . .
N1 C27 C28 C29 23.7(2) . . . .
N1 C27 C28 C33 -159.25(15) . . . .
C33 C28 C29 C30 -0.2(3) . . . .
C27 C28 C29 C30 176.82(17) . . . .
C28 C29 C30 C31 -0.5(3) . . . .
C29 C30 C31 C32 0.5(3) . . . .
C30 C31 C32 C33 0.3(3) . . . .
C31 C32 C33 C28 -1.0(3) . . . .
C29 C28 C33 C32 1.0(3) . . . .
C27 C28 C33 C32 -176.23(16) . . . .
C8 C7 C34 C35 66.31(19) . . . .
C6 C7 C34 C35 -179.48(14) . . . .
C7 C34 C35 C36 76.9(2) . . . .
C48 O7 C37 O8 101.72(13) . . . .
C48 O7 C37 C38 -142.74(12) . . . .
C48 O7 C37 C42 -20.62(16) . . . .
O8 C37 C38 C39 179.86(12) . . . .
O7 C37 C38 C39 63.31(15) . . . .
C42 C37 C38 C39 -56.44(16) . . . .
C37 C38 C39 C40 55.66(17) . . . .
C38 C39 C40 C41 -51.85(18) . . . .
C39 C40 C41 O9 -130.60(15) . . . .
C39 C40 C41 C42 50.53(18) . . . .
O9 C41 C42 C46 10.03(17) . . . .
C40 C41 C42 C46 -171.09(11) . . . .
O9 C41 C42 C37 132.59(13) . . . .
C40 C41 C42 C37 -48.54(15) . . . .
O9 C41 C42 C43 -104.56(14) . . . .
C40 C41 C42 C43 74.31(14) . . . .
O8 C37 C42 C41 172.07(10) . . . .
O7 C37 C42 C41 -66.94(13) . . . .
C38 C37 C42 C41 50.44(14) . . . .
O8 C37 C42 C46 -63.76(13) . . . .
O7 C37 C42 C46 57.23(14) . . . .
C38 C37 C42 C46 174.60(11) . . . .
O8 C37 C42 C43 50.88(14) . . . .
O7 C37 C42 C43 171.87(11) . . . .
C38 C37 C42 C43 -70.75(15) . . . .
C41 C42 C43 C44 151.87(11) . . . .
C46 C42 C43 C44 31.38(13) . . . .
C37 C42 C43 C44 -87.28(13) . . . .
C41 C42 C43 C70 31.82(15) . . . .
C46 C42 C43 C70 -88.67(13) . . . .
C37 C42 C43 C70 152.68(12) . . . .
C70 C43 C44 C45 99.50(13) . . . .
C42 C43 C44 C45 -22.34(14) . . . .
C43 C44 C45 O10 -174.29(13) . . . .
C43 C44 C45 C46 4.74(15) . . . .
O10 C45 C46 C42 -165.56(13) . . . .
C44 C45 C46 C42 15.40(14) . . . .
O10 C45 C46 C47 -35.11(18) . . . .
C44 C45 C46 C47 145.84(11) . . . .
C41 C42 C46 C45 -146.51(10) . . . .
C37 C42 C46 C45 91.67(12) . . . .
C43 C42 C46 C45 -28.37(12) . . . .
C41 C42 C46 C47 83.90(13) . . . .
C37 C42 C46 C47 -37.92(14) . . . .
C43 C42 C46 C47 -157.96(10) . . . .
C45 C46 C47 C62 97.93(13) . . . .
C42 C46 C47 C62 -137.21(11) . . . .
C45 C46 C47 C56 -16.04(15) . . . .
C42 C46 C47 C56 108.82(12) . . . .
C45 C46 C47 C48 -140.03(11) . . . .
C42 C46 C47 C48 -15.17(14) . . . .
C37 O7 C48 C49 -161.80(11) . . . .
C37 O7 C48 C47 -36.92(16) . . . .
C62 C47 C48 O7 177.41(10) . . . .
C56 C47 C48 O7 -70.65(13) . . . .
C46 C47 C48 O7 53.93(13) . . . .
C62 C47 C48 C49 -64.13(13) . . . .
C56 C47 C48 C49 47.80(14) . . . .
C46 C47 C48 C49 172.38(10) . . . .
O7 C48 C49 O11 110.22(14) . . . .
C47 C48 C49 O11 -14.42(17) . . . .
O7 C48 C49 C50 -67.68(14) . . . .
C47 C48 C49 C50 167.69(11) . . . .
O11 C49 C50 C51 161.49(15) . . . .
C48 C49 C50 C51 -20.6(2) . . . .
O11 C49 C50 C55 -16.2(2) . . . .
C48 C49 C50 C55 161.71(12) . . . .
C55 C50 C51 C52 0.7(2) . . . .
C49 C50 C51 C52 -176.89(15) . . . .
C50 C51 C52 C53 -1.0(3) . . . .
C51 C52 C53 C54 0.4(3) . . . .
C52 C53 C54 C55 0.4(3) . . . .
C53 C54 C55 C50 -0.6(3) . . . .
C51 C50 C55 C54 0.1(2) . . . .
C49 C50 C55 C54 177.79(14) . . . .
C57 N2 C56 O12 -178.62(12) . . . .
C63 N2 C56 O12 -11.1(2) . . . .
C57 N2 C56 C47 1.62(14) . . . .
C63 N2 C56 C47 169.11(12) . . . .
C62 C47 C56 O12 179.33(12) . . . .
C48 C47 C56 O12 61.57(16) . . . .
C46 C47 C56 O12 -59.73(17) . . . .
C62 C47 C56 N2 -0.91(13) . . . .
C48 C47 C56 N2 -118.68(11) . . . .
C46 C47 C56 N2 120.03(11) . . . .
C56 N2 C57 C58 178.42(13) . . . .
C63 N2 C57 C58 11.1(2) . . . .
C56 N2 C57 C62 -1.71(15) . . . .
C63 N2 C57 C62 -169.07(12) . . . .
C62 C57 C58 C59 -0.5(2) . . . .
N2 C57 C58 C59 179.35(13) . . . .
C57 C58 C59 C60 -0.1(2) . . . .
C58 C59 C60 C61 0.4(2) . . . .
C59 C60 C61 C62 -0.2(2) . . . .
C60 C61 C62 C57 -0.4(2) . . . .
C60 C61 C62 C47 179.39(13) . . . .
C58 C57 C62 C61 0.8(2) . . . .
N2 C57 C62 C61 -179.11(12) . . . .
C58 C57 C62 C47 -179.07(12) . . . .
N2 C57 C62 C47 1.05(15) . . . .
C56 C47 C62 C61 -179.92(13) . . . .
C48 C47 C62 C61 -61.09(17) . . . .
C46 C47 C62 C61 59.05(18) . . . .
C56 C47 C62 C57 -0.10(13) . . . .
C48 C47 C62 C57 118.73(12) . . . .
C46 C47 C62 C57 -121.14(12) . . . .
C56 N2 C63 C64 127.56(14) . . . .
C57 N2 C63 C64 -66.63(18) . . . .
N2 C63 C64 C69 122.63(16) . . . .
N2 C63 C64 C65 -58.4(2) . . . .
C69 C64 C65 C66 1.2(3) . . . .
C63 C64 C65 C66 -177.88(18) . . . .
C64 C65 C66 C67 -0.1(3) . . . .
C65 C66 C67 C68 -2.1(4) . . . .
C66 C67 C68 C69 3.2(3) . . . .
C65 C64 C69 C68 -0.1(3) . . . .
C63 C64 C69 C68 178.96(15) . . . .
C67 C68 C69 C64 -2.1(3) . . . .
C44 C43 C70 C71 72.53(17) . . . .
C42 C43 C70 C71 -170.51(14) . . . .
C43 C70 C71 C72 69.8(2) . . . .
